++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:39:30 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: ./1vk3-2.8-parrot-hancs/1vk3-2.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vk3-2.8-parrot-hancs/1vk3-2.8-parrot-hancs.ins Phases from ./1vk3-2.8-parrot-hancs/1vk3-2.8-parrot-hancs.phi Native data from ./1vk3-2.8-parrot-hancs/1vk3-2.8-parrot-hancs.hkl Listing output to ./1vk3-2.8-parrot-hancs/1vk3-2.8-parrot-hancs.lst Phases output to ./1vk3-2.8-parrot-hancs/1vk3-2.8-parrot-hancs.phs Poly-Ala trace output to ./1vk3-2.8-parrot-hancs/1vk3-2.8-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 14220 Reflections read from file ./1vk3-2.8-parrot-hancs/1vk3-2.8-parrot-hancs.phi 14220 Reflections read from file ./1vk3-2.8-parrot-hancs/1vk3-2.8-parrot-hancs.hkl 14220 Unique data, highest resolution = 2.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000177h^2 -0.000523k^2 +0.000171l^2 +0.000000kl +0.000000hl +0.000000hk 140 Reflections with d > 3.000 and 0 in range 3.000 > d > 2.800 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 35 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.762 = 0.300, Contrast = 0.296, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.340, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.394, Connect. = 0.647 for dens.mod. cycle 3 = 0.300, Contrast = 0.413, Connect. = 0.659 for dens.mod. cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.435, Connect. = 0.672 for dens.mod. cycle 6 = 0.300, Contrast = 0.442, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.447, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.452, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.456, Connect. = 0.683 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1436 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 7.723 1.545 0.269 0.903 0.917 0.917 CB 0.884 B: 6 5.655 1.511 0.602 0.648 0.800 0.800 CB 1.137 C: 8 2.030 1.492 -0.110 0.210 0.714 0.429 CB 1.140 D: 11 8.258 1.588 0.491 0.816 0.900 0.600 CB 0.931 12 residues pruned to eliminate duplicates E: 6 7.133 1.631 0.181 0.824 1.000 1.000 N 1.251 F: 12 7.937 1.498 0.637 0.798 0.909 0.636 CB 0.827 G: 8 6.082 1.489 0.497 0.563 1.000 0.714 CB 0.970 H: 9 4.287 1.553 0.248 0.467 0.875 0.500 CB 0.925 I: 7 2.561 1.354 0.512 0.250 0.667 0.333 O 1.022 J: 6 6.004 1.382 0.541 0.762 1.000 0.800 O 0.999 K: 15 12.677 1.592 0.677 0.723 0.857 0.571 CB 1.211 8 residues pruned to eliminate duplicates L: 8 6.244 1.482 0.543 0.521 0.857 0.714 CB 1.179 M: 11 4.138 1.445 0.702 0.364 0.700 0.600 CB 0.880 6 1.778 1.552 0.227 0.854 1.000 0.800 CB 0.308 ? N: 9 5.348 1.469 0.406 0.412 0.875 0.375 CA 1.148 O: 6 6.967 1.425 0.553 0.875 1.000 1.000 O 1.024 P: 7 3.068 1.447 0.169 0.813 0.833 0.833 CB 0.677 Q: 9 8.418 1.536 0.605 0.751 1.000 0.500 CB 0.965 R: 8 10.091 1.575 0.523 0.881 1.000 1.000 CB 1.151 9 residues pruned to eliminate duplicates S: 6 9.472 1.622 0.841 0.653 1.000 0.600 N 1.231 5 residues pruned to eliminate duplicates T: 6 4.296 1.640 0.268 0.864 0.800 0.800 CB 0.846 U: 10 7.997 1.487 0.516 0.416 1.000 0.667 N 1.291 9 residues pruned to eliminate duplicates V: 9 3.790 1.383 0.466 0.430 0.750 0.500 CB 0.948 W: 6 4.636 1.532 0.773 0.651 1.000 0.800 CB 0.663 11 residues pruned to eliminate duplicates 7 1.584 1.204 0.308 0.339 0.500 0.333 CB 0.978 ? X: 10 7.633 1.497 0.928 0.842 0.778 0.778 CB 0.844 Y: 7 3.445 1.556 0.188 0.360 0.667 0.500 CB 1.327 7 residues pruned to eliminate duplicates 6 1.822 1.415 -0.104 0.254 0.800 0.200 CB 1.066 ? Z: 11 5.112 1.352 0.524 0.855 0.900 0.600 CB 0.644 6 1.847 1.397 0.073 0.307 0.600 0.400 CA 1.138 ? Z: 6 2.850 1.341 0.212 0.527 1.000 0.400 CB 0.764 Z: 10 7.695 1.403 0.454 0.856 0.889 0.667 O 1.043 Z: 10 5.638 1.470 0.659 0.695 1.000 0.556 CB 0.644 8 residues pruned to eliminate duplicates 6 1.997 1.481 0.327 0.199 0.800 0.400 CB 0.813 ? Z: 6 2.997 1.319 0.370 0.481 0.800 0.600 N 0.946 Z: 7 7.784 1.607 0.518 0.885 1.000 1.000 CB 0.941 7 residues pruned to eliminate duplicates Z: 6 3.517 1.237 0.652 0.541 1.000 0.600 CB 0.739 Z: 7 5.405 1.451 0.167 0.578 1.000 0.667 O 1.209 Z: 10 8.323 1.411 0.381 0.842 1.000 0.778 N 1.061 11 residues pruned to eliminate duplicates Z: 7 2.044 1.284 0.212 0.569 1.000 0.833 CB 0.502 Z: 7 5.067 1.404 0.270 0.617 1.000 0.500 CB 1.038 Z: 7 2.579 1.238 0.486 0.249 0.833 0.500 CB 0.917 Z: 6 3.452 1.333 0.407 0.778 0.800 0.800 CB 0.805 Z: 6 4.444 1.299 0.548 0.824 1.000 0.600 CB 0.746 Z: 7 5.364 1.505 0.400 0.834 0.833 0.500 CB 0.935 6 residues pruned to eliminate duplicates 6 1.102 1.374 0.387 0.240 0.400 0.200 N 0.873 ? Z: 10 7.779 1.605 0.258 0.897 1.000 0.778 CB 0.920 10 residues pruned to eliminate duplicates Z: 9 4.138 1.376 0.639 0.468 0.750 0.500 N 0.894 Z: 6 3.679 1.488 0.451 0.363 0.800 0.400 O 1.103 Z: 9 7.761 1.309 0.636 0.857 1.000 0.875 N 0.944 Z: 15 9.983 1.438 0.704 0.744 0.857 0.643 CB 1.021 15 residues pruned to eliminate duplicates Z: 8 2.148 1.318 0.323 0.271 0.714 0.286 N 0.846 Z: 7 3.956 1.520 0.596 0.478 0.833 0.667 CB 0.817 Z: 7 2.455 1.282 0.336 0.520 0.833 0.667 N 0.688 Z: 6 2.195 1.280 0.595 0.298 0.600 0.400 CB 1.004 Z: 7 3.847 1.314 0.589 0.469 0.667 0.500 N 1.164 Z: 8 3.258 1.485 0.662 0.373 0.571 0.571 N 1.000 7 residues pruned to eliminate duplicates Z: 6 2.698 1.230 0.895 0.723 0.800 0.600 CB 0.529 Z: 12 9.805 1.390 0.448 0.892 1.000 0.636 O 1.055 9 residues pruned to eliminate duplicates Z: 9 3.468 1.322 0.450 0.264 0.875 0.250 CB 0.957 7 1.764 1.367 0.467 0.146 1.000 0.333 CB 0.556 ? 6 1.314 1.231 0.350 0.283 0.600 0.600 CB 0.753 ? Z: 7 6.821 1.426 0.736 0.422 1.000 0.500 CB 1.220 Z: 15 5.856 1.418 0.449 0.410 0.857 0.500 CB 0.976 14 residues pruned to eliminate duplicates Z: 6 2.895 1.619 -0.193 0.834 1.000 0.600 CB 0.743 5 residues pruned to eliminate duplicates 7 1.960 1.245 0.413 0.319 0.833 0.667 CB 0.667 ? 186 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 9 E: 10 F: 6 G: 10 H: 11 I: 18 J: 7 K: 6 L: 12 M: 9 N: 7 O: 8 P: 15 Q: 18 R: 20 CC for partial structure against native data = 19.90 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.374, Connect. = 0.565 for dens.mod. cycle 1 = 0.300, Contrast = 0.438, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.498, Connect. = 0.643 for dens.mod. cycle 3 = 0.300, Contrast = 0.505, Connect. = 0.655 for dens.mod. cycle 4 = 0.300, Contrast = 0.512, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.514, Connect. = 0.670 for dens.mod. cycle 6 = 0.300, Contrast = 0.518, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.519, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.519, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.519, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1510 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 253 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 13.251 1.809 0.503 0.875 0.900 0.600 CB 1.245 B: 6 6.500 1.796 0.121 0.847 1.000 1.000 N 1.072 C: 6 13.285 1.941 0.396 0.870 1.000 1.000 CB 1.601 D: 6 5.732 1.487 0.643 0.686 0.800 0.400 CB 1.105 E: 7 5.199 1.643 0.676 0.547 0.667 0.667 N 1.104 F: 6 13.691 2.021 0.370 0.867 1.000 1.000 CB 1.618 6 residues pruned to eliminate duplicates G: 13 11.107 1.707 0.331 0.872 1.000 0.750 CB 1.028 H: 10 5.082 1.741 0.112 0.416 0.889 0.556 N 1.075 I: 11 5.132 1.719 0.217 0.838 1.000 0.900 CB 0.580 J: 6 4.262 1.858 0.414 0.831 1.000 1.000 CB 0.545 6 residues pruned to eliminate duplicates K: 6 10.955 2.000 0.352 0.856 0.800 0.800 CB 1.670 6 residues pruned to eliminate duplicates L: 9 9.306 1.707 0.306 0.855 1.000 1.000 CB 1.090 7 residues pruned to eliminate duplicates M: 6 2.584 1.528 0.657 0.862 1.000 0.800 CB 0.335 N: 6 7.224 1.675 0.482 0.659 0.800 0.400 CB 1.404 6 residues pruned to eliminate duplicates O: 6 5.403 1.556 0.270 0.841 1.000 0.800 CB 0.911 6 residues pruned to eliminate duplicates P: 6 7.519 1.471 0.475 0.827 1.000 0.600 CB 1.168 6 residues pruned to eliminate duplicates Q: 8 6.977 1.714 0.174 0.755 0.857 0.571 CB 1.218 8 residues pruned to eliminate duplicates R: 7 3.465 1.771 0.096 0.447 0.667 0.500 CB 1.154 S: 8 11.683 1.913 0.098 0.896 1.000 0.857 N 1.507 8 residues pruned to eliminate duplicates T: 6 3.261 1.509 0.427 0.373 0.800 0.400 N 0.970 6 residues pruned to eliminate duplicates U: 9 5.608 1.632 0.400 0.480 0.875 0.500 CB 1.012 V: 6 2.010 1.430 0.432 0.126 0.600 0.400 N 1.169 W: 6 2.910 1.377 0.505 0.412 0.800 0.600 CB 0.861 X: 8 6.548 1.755 0.519 0.672 0.857 0.571 CB 0.924 Y: 8 3.431 1.543 0.072 0.661 1.000 0.571 CB 0.675 Z: 7 4.117 1.798 0.227 0.866 1.000 0.833 CB 0.558 7 residues pruned to eliminate duplicates Z: 7 5.349 1.472 0.075 0.753 1.000 0.667 CB 1.101 6 residues pruned to eliminate duplicates Z: 7 7.584 1.644 0.321 0.735 1.000 1.000 CB 1.154 Z: 7 5.203 1.866 0.291 0.643 0.833 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 6 4.517 1.705 0.283 0.738 0.800 0.800 CB 0.932 6 residues pruned to eliminate duplicates Z: 7 7.090 1.658 0.433 0.649 0.833 0.667 N 1.272 Z: 6 6.194 1.787 0.239 0.739 0.800 0.800 CB 1.262 4 residues pruned to eliminate duplicates Z: 6 3.974 1.698 0.225 0.567 0.800 0.600 CB 1.002 7 residues pruned to eliminate duplicates Z: 6 5.997 1.581 0.422 0.565 1.000 0.400 N 1.120 Z: 6 2.491 1.313 0.645 0.293 1.000 0.800 CB 0.650 Z: 11 12.399 1.763 0.300 0.891 1.000 0.900 CB 1.230 11 residues pruned to eliminate duplicates Z: 7 2.327 1.380 -0.038 0.555 1.000 0.667 CB 0.678 6 1.919 1.598 0.067 0.646 0.800 0.400 CB 0.549 ? Z: 9 5.617 1.480 0.356 0.716 0.875 0.625 N 0.930 6 residues pruned to eliminate duplicates Z: 12 12.321 1.666 0.630 0.893 1.000 0.818 CB 0.982 12 residues pruned to eliminate duplicates Z: 6 6.071 1.555 0.472 0.709 1.000 0.800 CB 0.981 Z: 10 6.090 1.647 0.550 0.754 0.778 0.778 CB 0.816 6 1.648 1.219 0.282 0.293 0.800 0.200 CB 0.744 ? Z: 6 2.177 1.258 0.500 0.487 0.800 0.800 CB 0.654 Z: 9 6.745 1.636 0.191 0.783 0.875 0.625 CB 1.091 9 residues pruned to eliminate duplicates Z: 7 4.505 1.607 -0.093 0.835 0.833 0.833 N 1.135 Z: 8 2.812 1.336 0.215 0.448 0.857 0.571 O 0.806 7 1.456 1.276 0.321 0.383 0.833 0.500 CB 0.479 ? Z: 6 2.651 1.309 0.319 0.437 0.800 0.200 N 0.916 Z: 6 4.120 1.578 0.017 0.880 1.000 0.800 N 0.832 6 residues pruned to eliminate duplicates Z: 10 7.804 1.554 0.522 0.664 1.000 0.778 CB 0.945 9 residues pruned to eliminate duplicates Z: 7 2.466 1.431 0.375 0.397 0.833 0.333 CB 0.685 Z: 8 5.175 1.867 0.021 0.250 1.000 0.429 CB 1.368 8 residues pruned to eliminate duplicates Z: 7 2.787 1.128 0.619 0.408 0.833 0.833 N 0.823 Z: 6 2.478 1.578 0.259 0.860 0.800 0.800 CB 0.513 Z: 7 4.130 1.528 -0.069 0.755 1.000 0.500 N 0.944 6 residues pruned to eliminate duplicates Z: 15 2.709 1.331 0.379 0.240 0.643 0.357 CB 0.830 Z: 7 3.022 1.370 0.677 0.511 0.833 0.500 N 0.637 Z: 14 4.228 1.567 0.575 0.192 0.615 0.385 CB 1.115 7 1.421 1.370 0.367 0.393 0.667 0.333 CB 0.521 ? Z: 6 4.870 1.437 0.151 0.832 1.000 0.800 CB 0.988 Z: 16 5.200 1.382 0.487 0.460 0.800 0.333 CB 0.851 Using tripeptides from previous cycle as seeds Z: 7 3.648 1.547 0.073 0.800 1.000 0.667 CB 0.690 Z: 6 2.601 1.590 0.064 0.842 1.000 0.800 CB 0.513 6 residues pruned to eliminate duplicates Z: 6 2.751 1.713 -0.192 0.658 0.800 0.800 CB 0.959 5 residues pruned to eliminate duplicates Z: 7 8.810 1.735 0.141 0.835 1.000 0.833 O 1.361 7 residues pruned to eliminate duplicates Z: 8 5.893 1.786 0.362 0.318 0.857 0.571 N 1.307 8 residues pruned to eliminate duplicates Z: 7 8.216 1.875 0.345 0.566 0.833 0.667 N 1.498 7 residues pruned to eliminate duplicates Z: 6 2.066 1.231 0.334 0.451 1.000 0.600 N 0.592 6 residues pruned to eliminate duplicates Z: 8 8.204 1.845 0.623 0.393 0.857 0.429 CB 1.353 6 residues pruned to eliminate duplicates 6 1.178 1.143 0.635 0.101 0.800 0.200 N 0.587 ? 6 1.949 1.307 0.345 0.306 0.800 0.400 CA 0.769 ? Z: 6 5.836 1.577 0.756 0.719 0.800 0.600 CB 0.967 7 residues pruned to eliminate duplicates Z: 7 6.827 1.382 0.859 0.773 0.833 0.833 N 1.023 7 residues pruned to eliminate duplicates Z: 7 5.690 1.381 0.720 0.795 0.833 0.667 CB 0.906 6 residues pruned to eliminate duplicates Z: 11 9.640 1.661 0.436 0.768 0.900 0.400 CB 1.120 8 residues pruned to eliminate duplicates Z: 6 4.592 1.791 0.276 0.691 0.800 0.600 CB 0.943 6 residues pruned to eliminate duplicates Z: 6 8.639 1.827 0.744 0.680 1.000 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 10 5.480 1.686 0.509 0.455 0.889 0.556 CB 0.846 11 residues pruned to eliminate duplicates Z: 7 5.745 1.441 0.386 0.671 0.833 0.333 CB 1.203 7 residues pruned to eliminate duplicates Z: 8 7.452 1.779 0.603 0.614 0.857 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 11 6.689 1.662 0.643 0.625 0.900 0.600 CB 0.765 9 residues pruned to eliminate duplicates Z: 10 8.637 1.602 0.399 0.809 1.000 0.778 CB 0.981 11 residues pruned to eliminate duplicates Z: 8 6.613 1.602 0.647 0.701 1.000 0.714 CB 0.788 8 residues pruned to eliminate duplicates Z: 10 5.412 1.762 0.286 0.620 0.889 0.667 CB 0.800 6 residues pruned to eliminate duplicates Z: 11 8.530 1.726 0.090 0.831 1.000 0.900 CB 1.077 16 residues pruned to eliminate duplicates Z: 12 10.504 1.730 0.470 0.837 1.000 0.818 CB 0.932 12 residues pruned to eliminate duplicates Z: 6 3.426 1.596 0.453 0.484 0.800 0.800 CB 0.839 6 residues pruned to eliminate duplicates Z: 12 6.502 1.747 0.288 0.648 0.818 0.636 CB 0.927 12 residues pruned to eliminate duplicates Z: 14 7.666 1.690 0.410 0.537 0.846 0.462 CB 1.016 12 residues pruned to eliminate duplicates Z: 12 10.323 1.801 0.342 0.803 0.909 0.727 CB 1.087 12 residues pruned to eliminate duplicates Z: 6 3.174 1.869 -0.159 0.463 0.800 0.400 CB 1.172 6 residues pruned to eliminate duplicates Z: 11 3.651 1.709 0.314 0.587 0.600 0.600 N 0.788 11 residues pruned to eliminate duplicates Z: 13 8.989 1.720 0.294 0.804 0.917 0.583 CB 0.975 13 residues pruned to eliminate duplicates Z: 13 6.631 1.755 0.198 0.738 0.833 0.583 CB 0.883 13 residues pruned to eliminate duplicates Z: 17 9.041 1.783 0.454 0.734 0.750 0.688 CB 0.942 17 residues pruned to eliminate duplicates Z: 7 4.092 1.700 0.466 0.583 0.833 0.500 CB 0.743 7 residues pruned to eliminate duplicates Z: 6 5.710 1.747 0.382 0.633 0.800 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 8 3.948 1.626 0.456 0.493 0.571 0.429 CB 1.111 8 residues pruned to eliminate duplicates Z: 12 5.403 1.723 0.647 0.447 0.636 0.455 CB 0.952 12 residues pruned to eliminate duplicates Z: 7 4.060 1.385 0.282 0.338 1.000 0.333 O 1.114 Z: 6 3.122 1.280 0.520 0.807 0.800 0.600 O 0.686 Z: 13 12.364 1.745 0.313 0.906 1.000 1.000 CB 1.108 13 residues pruned to eliminate duplicates Z: 9 9.057 1.843 0.195 0.771 1.000 0.875 CB 1.145 9 residues pruned to eliminate duplicates Z: 10 10.606 1.815 0.181 0.899 1.000 0.889 CB 1.179 10 residues pruned to eliminate duplicates Z: 11 7.737 1.767 0.109 0.747 0.900 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 9 11.402 1.910 0.099 0.853 1.000 0.750 N 1.419 9 residues pruned to eliminate duplicates Z: 10 12.265 1.800 0.390 0.788 1.000 0.444 CB 1.269 10 residues pruned to eliminate duplicates Z: 12 11.703 1.801 0.530 0.797 0.909 0.636 CB 1.086 12 residues pruned to eliminate duplicates Z: 12 12.130 1.755 0.448 0.743 1.000 0.545 CB 1.158 12 residues pruned to eliminate duplicates Z: 12 14.097 1.754 0.446 0.864 1.000 0.727 CB 1.229 12 residues pruned to eliminate duplicates Z: 12 13.783 1.707 0.626 0.812 1.000 0.455 CB 1.141 12 residues pruned to eliminate duplicates Z: 8 7.938 1.631 0.503 0.817 1.000 0.571 N 0.929 10 residues pruned to eliminate duplicates Z: 6 5.999 1.606 0.380 0.829 0.800 0.400 N 1.139 6 residues pruned to eliminate duplicates Z: 9 3.817 1.702 0.114 0.516 0.750 0.500 N 0.935 9 residues pruned to eliminate duplicates Z: 13 5.870 1.489 0.373 0.505 0.833 0.417 N 0.989 8 residues pruned to eliminate duplicates Z: 8 7.730 1.647 0.293 0.809 1.000 0.429 N 1.047 12 residues pruned to eliminate duplicates Z: 10 8.558 1.519 0.696 0.744 0.889 0.444 N 1.002 10 residues pruned to eliminate duplicates Z: 9 7.528 1.449 0.484 0.707 1.000 0.625 N 1.025 9 residues pruned to eliminate duplicates Z: 7 2.026 1.346 0.440 0.102 0.833 0.333 N 0.850 Z: 6 2.154 1.185 0.327 0.439 0.800 0.800 O 0.815 6 residues pruned to eliminate duplicates Z: 8 3.580 1.349 0.861 0.323 0.714 0.286 CB 0.917 7 residues pruned to eliminate duplicates Z: 7 2.855 1.394 0.472 0.409 0.833 0.333 CB 0.750 7 residues pruned to eliminate duplicates Z: 6 5.435 1.963 0.168 0.422 1.000 0.400 N 1.150 8 residues pruned to eliminate duplicates Z: 7 7.032 1.523 0.351 0.782 1.000 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 5.460 1.421 0.348 0.777 1.000 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 11 5.198 1.495 0.273 0.429 0.800 0.500 CB 1.162 7 residues pruned to eliminate duplicates Z: 8 3.816 1.247 0.551 0.786 0.857 0.857 CB 0.676 8 residues pruned to eliminate duplicates Z: 6 3.496 1.541 0.206 0.664 0.800 0.800 N 0.903 5 residues pruned to eliminate duplicates Z: 10 9.756 1.649 0.567 0.757 0.778 0.778 CB 1.288 11 residues pruned to eliminate duplicates Z: 9 7.367 1.597 0.473 0.769 0.875 0.500 CB 0.998 9 residues pruned to eliminate duplicates Z: 10 9.463 1.820 0.543 0.437 0.889 0.222 N 1.349 9 residues pruned to eliminate duplicates Z: 9 10.300 1.707 0.363 0.830 1.000 0.750 CB 1.177 10 residues pruned to eliminate duplicates Z: 8 10.298 1.726 0.538 0.738 1.000 0.143 CB 1.185 8 residues pruned to eliminate duplicates Z: 7 8.563 1.786 0.610 0.661 0.833 0.500 N 1.257 7 residues pruned to eliminate duplicates Z: 10 10.252 1.640 0.680 0.729 0.889 0.333 CB 1.135 10 residues pruned to eliminate duplicates Z: 10 6.000 1.683 0.739 0.843 0.778 0.556 CB 0.654 10 residues pruned to eliminate duplicates Z: 9 2.815 1.547 0.324 0.380 0.750 0.250 CB 0.736 5 residues pruned to eliminate duplicates Z: 15 9.738 1.497 0.319 0.881 1.000 0.786 CB 0.954 10 residues pruned to eliminate duplicates Z: 10 7.611 1.602 0.156 0.740 0.889 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 14 7.616 1.490 0.432 0.620 0.846 0.538 N 1.044 14 residues pruned to eliminate duplicates Z: 9 4.138 1.493 0.373 0.626 0.750 0.500 N 0.845 9 residues pruned to eliminate duplicates Z: 7 5.980 1.512 0.688 0.836 0.833 0.833 N 0.859 7 residues pruned to eliminate duplicates Z: 13 5.348 1.438 0.292 0.580 0.833 0.250 CB 0.923 13 residues pruned to eliminate duplicates Z: 18 8.489 1.522 0.435 0.614 0.882 0.588 CB 0.959 15 residues pruned to eliminate duplicates Z: 11 7.868 1.560 0.442 0.832 1.000 0.600 N 0.830 11 residues pruned to eliminate duplicates Z: 8 2.497 1.468 0.523 0.276 0.571 0.286 CB 0.952 8 residues pruned to eliminate duplicates Z: 6 2.194 1.431 0.460 0.235 0.600 0.200 N 1.065 6 1.764 1.506 0.368 0.594 0.800 0.200 CB 0.438 ? 175 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 7 D: 6 E: 6 F: 8 G: 6 H: 11 I: 20 J: 13 K: 9 L: 6 M: 8 N: 11 O: 10 P: 18 Q: 11 R: 8 CC for partial structure against native data = 19.62 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.421, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.539, Connect. = 0.647 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.656 for dens.mod. cycle 4 = 0.300, Contrast = 0.539, Connect. = 0.665 for dens.mod. cycle 5 = 0.300, Contrast = 0.538, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.537, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.536, Connect. = 0.680 for dens.mod. cycle 8 = 0.300, Contrast = 0.534, Connect. = 0.683 for dens.mod. cycle 9 = 0.300, Contrast = 0.534, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1464 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 231 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.282 1.995 0.419 0.715 0.833 0.667 CB 1.749 B: 6 5.149 1.578 0.360 0.629 0.800 0.600 CB 1.188 C: 6 3.357 1.748 0.225 0.859 1.000 0.800 CB 0.515 D: 6 6.828 1.845 0.018 0.787 1.000 0.600 CB 1.262 E: 13 8.997 1.830 0.012 0.789 0.833 0.667 CB 1.306 F: 12 12.195 1.942 0.078 0.906 1.000 0.909 CB 1.250 7 residues pruned to eliminate duplicates G: 9 8.904 1.907 0.499 0.756 0.875 0.500 CB 1.002 9 residues pruned to eliminate duplicates H: 7 7.659 1.588 0.281 0.776 1.000 0.500 O 1.204 I: 8 2.047 1.681 0.001 0.854 1.000 0.571 CB 0.340 J: 6 3.840 1.667 0.715 0.309 0.800 0.400 CB 0.929 K: 13 8.225 1.670 0.829 0.695 0.750 0.417 CB 0.867 12 residues pruned to eliminate duplicates L: 6 4.872 1.926 0.305 0.417 0.800 0.400 CB 1.182 M: 8 11.260 1.724 1.056 0.768 0.857 0.714 N 1.104 8 residues pruned to eliminate duplicates N: 10 6.625 1.555 0.198 0.672 1.000 0.667 CB 1.011 O: 6 8.484 1.666 0.319 0.829 1.000 1.000 CA 1.299 P: 7 4.393 1.489 0.759 0.465 0.667 0.333 O 1.065 7 residues pruned to eliminate duplicates Q: 6 3.187 1.481 0.231 0.315 0.800 0.400 O 1.199 R: 8 4.683 1.638 0.434 0.812 1.000 0.857 CB 0.575 S: 9 6.879 1.620 0.332 0.668 1.000 0.625 CB 0.964 T: 11 4.350 1.522 0.130 0.492 1.000 0.700 CB 0.807 U: 9 8.774 1.794 0.271 0.759 1.000 0.750 CB 1.081 19 residues pruned to eliminate duplicates V: 7 3.226 1.552 0.125 0.446 0.667 0.333 N 1.196 W: 14 13.260 1.834 0.248 0.876 0.846 0.692 N 1.381 20 residues pruned to eliminate duplicates X: 13 10.253 1.876 0.105 0.768 0.833 0.667 CB 1.351 13 residues pruned to eliminate duplicates Y: 9 3.488 1.562 0.325 0.776 1.000 0.500 CB 0.467 Z: 8 10.930 1.899 0.615 0.821 0.857 0.571 N 1.190 8 residues pruned to eliminate duplicates Z: 6 3.660 1.717 0.191 0.404 1.000 0.600 CB 0.885 Z: 7 5.588 1.718 0.208 0.817 0.833 0.833 CB 1.002 Z: 7 3.492 1.722 0.042 0.538 0.833 0.500 CB 0.918 Z: 9 6.756 1.641 0.262 0.772 1.000 0.875 N 0.907 9 residues pruned to eliminate duplicates Z: 6 5.605 1.468 0.794 0.475 0.800 0.600 CB 1.220 Z: 7 6.180 1.663 0.115 0.653 1.000 1.000 CA 1.180 7 residues pruned to eliminate duplicates Z: 10 5.452 1.602 0.500 0.589 0.667 0.333 CB 1.042 Z: 8 2.654 1.397 0.076 0.295 0.857 0.286 O 0.980 8 residues pruned to eliminate duplicates Z: 13 6.381 1.601 0.518 0.258 0.833 0.500 N 1.200 6 1.415 1.082 0.628 0.479 0.600 0.600 N 0.612 ? Z: 6 3.043 1.597 0.039 0.529 1.000 0.800 CB 0.798 6 residues pruned to eliminate duplicates Z: 8 3.733 1.695 0.073 0.335 0.857 0.714 CB 1.085 Z: 7 3.577 1.234 0.375 0.293 1.000 0.333 CA 1.085 Z: 7 3.807 1.593 0.286 0.688 0.833 0.667 N 0.767 Z: 6 3.792 1.593 0.274 0.458 0.800 0.600 CB 1.089 Z: 6 4.493 1.748 0.152 0.802 1.000 0.800 CB 0.767 Z: 10 5.319 1.635 0.287 0.463 0.778 0.444 CB 1.124 9 residues pruned to eliminate duplicates Z: 6 3.203 1.480 0.413 0.425 0.800 0.600 CB 0.925 Z: 7 3.269 1.629 0.470 0.354 0.667 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 7 3.703 1.530 0.676 0.371 0.833 0.333 N 0.812 Z: 6 3.062 1.252 0.473 0.571 0.800 0.800 CB 0.866 Z: 6 2.851 1.710 0.716 0.288 0.600 0.200 CB 0.919 Z: 8 4.550 1.643 0.162 0.711 0.857 0.714 CB 0.867 Z: 11 7.147 1.527 0.562 0.523 0.800 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 12.100 1.961 0.317 0.897 1.000 1.000 CB 1.061 11 residues pruned to eliminate duplicates Z: 7 4.953 1.689 -0.001 0.858 1.000 0.833 CB 0.882 14 residues pruned to eliminate duplicates Z: 7 4.205 1.467 0.568 0.271 0.833 0.333 N 1.161 Z: 6 7.345 1.434 0.938 0.619 1.000 0.400 CA 1.056 Z: 10 4.018 1.388 0.506 0.497 0.889 0.778 N 0.723 Z: 7 4.412 1.724 0.120 0.485 0.833 0.333 CB 1.137 Z: 7 2.797 1.493 0.150 0.523 0.667 0.500 CB 0.975 Z: 8 6.197 1.480 0.628 0.437 0.857 0.571 N 1.210 Z: 7 4.693 1.484 0.397 0.527 0.833 0.333 C 1.079 Z: 7 4.108 1.486 0.416 0.374 0.833 0.500 CB 1.095 Using tripeptides from previous cycle as seeds Z: 6 7.561 1.933 0.014 0.782 1.000 1.000 CB 1.346 14 residues pruned to eliminate duplicates Z: 7 2.423 1.144 0.672 0.414 0.667 0.333 N 0.848 7 residues pruned to eliminate duplicates Z: 9 3.991 1.524 0.300 0.474 0.875 0.750 CB 0.836 9 residues pruned to eliminate duplicates Z: 9 4.403 1.595 0.400 0.374 0.875 0.625 CB 0.911 9 residues pruned to eliminate duplicates Z: 11 6.937 1.599 0.528 0.390 0.900 0.500 CB 1.121 11 residues pruned to eliminate duplicates 6 1.837 1.289 0.405 0.343 0.800 0.400 O 0.673 ? Z: 6 5.377 1.780 -0.059 0.818 0.800 0.600 CA 1.361 6 residues pruned to eliminate duplicates Z: 8 7.566 1.727 0.301 0.639 1.000 0.714 CB 1.117 5 residues pruned to eliminate duplicates Z: 6 3.564 1.461 0.324 0.803 1.000 0.600 CB 0.632 Z: 7 3.466 1.392 0.412 0.793 1.000 0.667 CB 0.557 6 residues pruned to eliminate duplicates Z: 6 2.954 1.322 0.740 0.793 1.000 0.600 CB 0.444 6 residues pruned to eliminate duplicates Z: 6 3.126 1.499 0.284 0.821 1.000 0.600 CB 0.550 6 residues pruned to eliminate duplicates Z: 8 3.617 1.562 0.461 0.471 0.571 0.571 CB 1.079 Z: 7 7.583 1.705 0.420 0.679 1.000 0.500 CB 1.084 8 residues pruned to eliminate duplicates Z: 11 8.904 1.646 0.445 0.735 0.900 0.500 CB 1.065 15 residues pruned to eliminate duplicates Z: 9 8.988 1.755 0.378 0.722 0.875 0.625 CB 1.228 9 residues pruned to eliminate duplicates Z: 12 7.394 1.670 0.260 0.592 0.909 0.364 CB 1.067 12 residues pruned to eliminate duplicates Z: 9 5.157 1.749 0.126 0.583 0.875 0.625 CB 0.977 9 residues pruned to eliminate duplicates Z: 12 8.471 1.658 0.298 0.710 0.909 0.545 CB 1.079 12 residues pruned to eliminate duplicates Z: 10 8.395 1.756 0.666 0.521 0.889 0.444 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 8.329 1.776 0.473 0.715 0.889 0.778 CB 0.983 10 residues pruned to eliminate duplicates Z: 10 9.287 1.772 0.602 0.667 0.889 0.667 CB 1.051 10 residues pruned to eliminate duplicates Z: 12 8.930 1.720 0.570 0.691 0.818 0.545 CB 1.023 12 residues pruned to eliminate duplicates Z: 12 8.072 1.769 0.482 0.366 0.818 0.455 N 1.310 5 residues pruned to eliminate duplicates Z: 7 6.183 1.648 0.423 0.552 0.833 0.667 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 6.376 1.896 0.317 0.524 0.833 0.667 CB 1.222 7 residues pruned to eliminate duplicates Z: 11 10.381 1.891 0.567 0.326 1.000 0.600 CB 1.341 12 residues pruned to eliminate duplicates Z: 11 9.035 1.782 0.373 0.845 1.000 0.900 CB 0.868 11 residues pruned to eliminate duplicates Z: 11 10.737 1.738 0.368 0.750 1.000 0.900 CB 1.142 12 residues pruned to eliminate duplicates Z: 14 14.108 1.743 0.518 0.807 0.923 0.769 CB 1.226 11 residues pruned to eliminate duplicates Z: 12 12.338 1.807 0.576 0.760 0.909 0.727 CB 1.140 12 residues pruned to eliminate duplicates Z: 6 4.382 2.090 0.101 0.420 0.800 0.600 CB 1.157 6 residues pruned to eliminate duplicates Z: 13 9.183 1.895 0.573 0.670 0.917 0.417 CB 0.829 13 residues pruned to eliminate duplicates Z: 10 12.916 1.943 0.456 0.829 0.889 0.667 CB 1.288 10 residues pruned to eliminate duplicates Z: 12 12.856 1.946 0.477 0.773 0.909 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 11 11.268 1.759 0.565 0.709 0.900 0.400 CB 1.190 11 residues pruned to eliminate duplicates Z: 11 15.882 1.979 0.658 0.884 1.000 0.700 CB 1.107 11 residues pruned to eliminate duplicates Z: 6 11.767 1.968 0.217 0.855 1.000 1.000 CB 1.622 6 residues pruned to eliminate duplicates Z: 7 8.964 1.973 0.789 0.572 0.667 0.500 CB 1.450 7 residues pruned to eliminate duplicates Z: 9 8.165 2.047 -0.064 0.761 1.000 0.750 CB 1.195 9 residues pruned to eliminate duplicates Z: 9 10.761 2.036 0.216 0.707 1.000 0.500 CB 1.274 10 residues pruned to eliminate duplicates Z: 14 14.440 1.740 0.420 0.819 0.923 0.615 N 1.331 14 residues pruned to eliminate duplicates Z: 9 12.272 1.962 0.500 0.603 1.000 0.375 CB 1.337 9 residues pruned to eliminate duplicates Z: 12 6.892 1.812 0.459 0.502 0.727 0.273 CB 1.079 12 residues pruned to eliminate duplicates Z: 9 11.034 1.976 0.441 0.723 0.875 0.750 CB 1.280 9 residues pruned to eliminate duplicates Z: 14 13.704 1.832 0.438 0.831 0.923 0.615 CB 1.175 14 residues pruned to eliminate duplicates Z: 14 16.796 1.824 0.572 0.874 0.923 0.769 CB 1.281 14 residues pruned to eliminate duplicates Z: 13 18.513 1.882 0.538 0.880 1.000 0.500 CB 1.338 13 residues pruned to eliminate duplicates Z: 13 14.251 1.930 0.197 0.898 1.000 0.667 CB 1.274 13 residues pruned to eliminate duplicates Z: 11 10.663 1.856 0.597 0.539 0.900 0.200 CB 1.217 11 residues pruned to eliminate duplicates Z: 7 3.841 1.398 0.555 0.632 0.833 0.500 N 0.765 Z: 7 3.731 1.409 0.223 0.789 1.000 0.500 N 0.685 7 residues pruned to eliminate duplicates Z: 8 4.890 1.400 0.537 0.761 0.857 0.429 N 0.795 7 residues pruned to eliminate duplicates Z: 6 4.249 1.482 0.566 0.734 1.000 0.400 N 0.663 6 residues pruned to eliminate duplicates Z: 8 2.408 1.444 0.628 0.602 0.571 0.571 N 0.615 8 residues pruned to eliminate duplicates Z: 8 4.982 1.713 0.347 0.461 0.857 0.571 N 0.991 7 residues pruned to eliminate duplicates Z: 6 2.214 1.397 0.312 0.353 0.800 0.400 CB 0.792 6 residues pruned to eliminate duplicates Z: 10 6.813 1.599 0.338 0.557 0.889 0.667 CB 1.129 8 residues pruned to eliminate duplicates Z: 6 3.351 1.394 0.415 0.585 0.600 0.400 O 1.167 Z: 6 6.970 1.653 0.504 0.573 0.800 0.600 CB 1.461 12 residues pruned to eliminate duplicates Z: 6 7.566 1.695 0.506 0.466 1.000 0.600 N 1.371 6 residues pruned to eliminate duplicates Z: 6 5.256 1.520 0.190 0.643 1.000 0.600 N 1.137 5 residues pruned to eliminate duplicates Z: 6 3.662 1.651 0.222 0.725 0.600 0.400 CB 1.104 Z: 11 6.401 1.538 0.780 0.710 0.900 0.400 CB 0.679 10 residues pruned to eliminate duplicates Z: 8 6.222 1.566 0.805 0.656 0.714 0.286 CB 1.008 8 residues pruned to eliminate duplicates Z: 7 4.756 1.758 0.442 0.466 0.667 0.333 CB 1.190 7 residues pruned to eliminate duplicates Z: 7 5.526 1.631 0.589 0.538 0.833 0.667 CB 1.007 9 residues pruned to eliminate duplicates Z: 7 5.374 1.578 0.725 0.713 0.667 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 9 3.677 1.769 0.320 0.489 0.750 0.500 CB 0.751 Z: 7 5.525 1.705 0.681 0.657 0.833 0.333 CB 0.816 9 residues pruned to eliminate duplicates Z: 8 6.660 1.688 0.343 0.877 1.000 0.714 CB 0.806 6 residues pruned to eliminate duplicates Z: 11 8.243 1.568 0.286 0.842 1.000 0.700 CB 0.963 19 residues pruned to eliminate duplicates Z: 12 7.917 1.605 0.237 0.841 0.909 0.545 CB 0.986 12 residues pruned to eliminate duplicates Z: 15 10.304 1.584 0.286 0.833 0.929 0.571 N 1.092 15 residues pruned to eliminate duplicates Z: 6 4.315 1.499 -0.016 0.834 1.000 0.800 CB 0.980 6 residues pruned to eliminate duplicates Z: 9 7.202 1.448 0.457 0.730 1.000 0.500 N 0.981 8 residues pruned to eliminate duplicates Z: 8 4.562 1.441 0.707 0.500 0.857 0.143 CB 0.818 8 residues pruned to eliminate duplicates Z: 7 3.086 1.448 0.383 0.354 0.833 0.500 CB 0.884 7 residues pruned to eliminate duplicates Z: 6 4.163 1.743 0.297 0.807 0.800 0.600 CB 0.787 Z: 8 7.453 1.604 0.540 0.796 0.857 0.714 CB 1.027 7 residues pruned to eliminate duplicates Z: 6 7.466 1.674 0.545 0.795 0.800 0.400 N 1.246 5 residues pruned to eliminate duplicates Z: 6 3.088 1.468 -0.126 0.484 1.000 0.200 CB 1.095 163 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 12 F: 9 G: 7 H: 12 I: 20 J: 14 K: 8 L: 7 M: 9 N: 15 O: 10 P: 14 CC for partial structure against native data = 19.34 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.433, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.607 for dens.mod. cycle 2 = 0.300, Contrast = 0.545, Connect. = 0.648 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.658 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.543, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.542, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.541, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.539, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1475 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 219 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.587 1.864 0.567 0.789 0.900 0.800 CB 0.988 B: 14 14.707 1.873 0.333 0.878 1.000 0.846 CB 1.185 11 residues pruned to eliminate duplicates C: 6 8.031 1.678 0.383 0.768 1.000 0.200 O 1.220 5 residues pruned to eliminate duplicates D: 12 12.775 1.847 0.461 0.854 0.909 0.727 CB 1.159 E: 7 3.582 1.698 0.185 0.387 0.833 0.500 CB 0.984 F: 7 7.097 1.797 0.409 0.684 1.000 0.833 CB 0.967 G: 11 11.471 1.761 0.474 0.854 0.900 0.600 CB 1.147 11 residues pruned to eliminate duplicates H: 12 13.882 1.901 0.372 0.883 1.000 0.727 CB 1.160 12 residues pruned to eliminate duplicates I: 6 7.128 1.619 0.623 0.658 0.800 0.800 CB 1.310 J: 12 6.137 1.574 0.323 0.576 0.909 0.364 CB 0.908 K: 10 4.946 1.527 0.056 0.570 0.889 0.778 CB 1.075 L: 9 3.856 1.720 -0.146 0.433 0.750 0.500 N 1.327 9 residues pruned to eliminate duplicates 6 1.765 1.260 0.512 0.100 1.000 0.400 N 0.691 ? M: 8 4.086 1.646 0.873 0.840 1.000 0.714 CB 0.374 N: 8 8.534 1.877 0.279 0.838 1.000 1.000 CB 1.005 8 residues pruned to eliminate duplicates O: 6 4.977 1.433 0.405 0.699 1.000 1.000 N 0.923 P: 7 7.666 1.547 1.012 0.811 0.833 0.500 CB 0.920 Q: 7 3.326 1.347 0.104 0.848 1.000 0.833 CB 0.677 R: 8 5.056 1.612 0.518 0.397 0.714 0.429 CB 1.219 S: 7 4.199 1.496 0.388 0.249 1.000 0.500 CB 1.102 T: 8 4.792 1.457 0.572 0.582 0.857 0.429 CB 0.853 U: 6 5.072 1.206 0.650 0.756 1.000 1.000 N 0.908 V: 13 11.259 1.760 0.657 0.830 1.000 0.667 CB 0.838 7 1.398 1.604 -0.058 0.523 0.833 0.500 CB 0.443 ? W: 6 4.213 1.687 0.164 0.541 0.800 0.600 CB 1.152 X: 6 2.869 1.348 0.357 0.630 0.800 0.800 CB 0.776 6 residues pruned to eliminate duplicates Y: 7 5.340 1.437 0.552 0.525 0.833 0.500 CB 1.144 Z: 12 12.006 1.818 0.259 0.884 0.909 0.909 CB 1.258 12 residues pruned to eliminate duplicates Z: 7 4.040 1.670 0.224 0.580 1.000 0.833 CB 0.748 7 residues pruned to eliminate duplicates Z: 8 3.918 1.529 0.657 0.196 1.000 0.714 CB 0.839 7 residues pruned to eliminate duplicates Z: 6 3.329 1.371 0.012 0.856 1.000 0.800 CB 0.791 Z: 7 4.164 1.409 0.532 0.516 0.833 0.833 CB 0.930 7 residues pruned to eliminate duplicates 6 1.450 1.163 0.521 0.100 0.800 0.200 CB 0.764 ? Z: 9 3.649 1.482 0.134 0.395 0.875 0.500 N 0.980 5 residues pruned to eliminate duplicates Z: 7 3.921 1.452 0.487 0.466 0.833 0.667 CB 0.920 7 residues pruned to eliminate duplicates 6 1.840 1.705 0.283 0.100 0.800 0.400 CB 0.783 ? Z: 8 4.092 1.471 0.361 0.610 0.857 0.286 N 0.812 9 residues pruned to eliminate duplicates Z: 7 4.337 1.597 0.037 0.783 1.000 0.833 CB 0.834 Z: 6 3.796 1.379 0.525 0.547 0.800 0.200 CB 0.964 Z: 6 3.421 1.394 0.281 0.434 0.800 0.600 N 1.147 Z: 7 4.210 1.528 0.086 0.473 1.000 0.500 CB 1.064 Z: 7 3.248 1.583 0.369 0.394 0.667 0.667 CB 1.027 7 residues pruned to eliminate duplicates Z: 9 3.150 1.432 0.793 0.405 0.625 0.625 CB 0.767 Z: 13 4.213 1.399 0.324 0.363 0.917 0.333 N 0.830 Z: 7 4.913 1.576 -0.005 0.814 1.000 0.667 CB 0.974 Using tripeptides from previous cycle as seeds Z: 6 2.584 1.131 0.765 0.428 1.000 0.600 O 0.623 Z: 6 5.628 1.700 0.098 0.831 1.000 0.800 N 1.012 Z: 6 7.764 1.851 0.112 0.813 1.000 0.600 N 1.284 6 residues pruned to eliminate duplicates Z: 6 6.522 1.818 0.080 0.754 1.000 0.800 N 1.185 6 residues pruned to eliminate duplicates Z: 6 8.444 1.822 0.262 0.739 1.000 0.800 N 1.326 5 residues pruned to eliminate duplicates Z: 6 8.478 1.743 0.376 0.695 1.000 0.800 CA 1.323 6 residues pruned to eliminate duplicates Z: 6 3.767 1.716 0.035 0.538 0.800 0.600 CB 1.142 Z: 6 3.588 1.637 0.545 0.427 0.600 0.400 O 1.140 5 residues pruned to eliminate duplicates Z: 6 5.287 1.670 0.481 0.492 0.800 0.600 CB 1.205 6 residues pruned to eliminate duplicates Z: 6 3.391 1.737 0.279 0.379 0.800 0.200 N 0.971 6 residues pruned to eliminate duplicates Z: 8 5.045 1.724 0.278 0.464 0.857 0.143 CB 1.048 9 residues pruned to eliminate duplicates Z: 10 7.673 1.647 0.500 0.711 0.889 0.556 CB 0.962 10 residues pruned to eliminate duplicates Z: 10 5.913 1.699 0.093 0.633 0.889 0.444 CB 1.054 10 residues pruned to eliminate duplicates Z: 6 4.575 1.885 0.007 0.631 1.000 0.600 CB 0.952 6 residues pruned to eliminate duplicates Z: 9 7.090 1.834 0.351 0.581 0.875 0.500 CB 1.069 9 residues pruned to eliminate duplicates Z: 6 3.270 1.611 0.523 0.592 0.800 0.800 CB 0.682 5 residues pruned to eliminate duplicates Z: 7 4.904 1.544 0.057 0.794 0.833 0.833 O 1.138 Z: 8 6.282 1.475 0.045 0.774 1.000 0.714 C 1.209 7 residues pruned to eliminate duplicates Z: 6 6.993 1.660 0.031 0.826 1.000 0.800 CB 1.378 8 residues pruned to eliminate duplicates Z: 15 13.795 1.731 0.329 0.881 1.000 1.000 CB 1.161 29 residues pruned to eliminate duplicates Z: 16 11.488 1.660 0.505 0.800 0.933 0.733 CB 0.979 15 residues pruned to eliminate duplicates Z: 15 12.479 1.713 0.284 0.846 0.929 0.786 CB 1.213 15 residues pruned to eliminate duplicates Z: 13 8.186 1.830 0.555 0.448 0.833 0.583 CB 1.051 13 residues pruned to eliminate duplicates Z: 15 7.565 1.780 0.611 0.432 0.786 0.571 CB 0.962 15 residues pruned to eliminate duplicates Z: 11 8.386 1.756 0.641 0.519 0.900 0.700 CB 1.004 11 residues pruned to eliminate duplicates Z: 16 8.012 1.689 0.292 0.629 0.933 0.800 CB 0.900 16 residues pruned to eliminate duplicates Z: 15 7.417 1.764 0.295 0.404 0.857 0.357 CB 1.120 15 residues pruned to eliminate duplicates Z: 12 10.577 2.053 -0.077 0.902 1.000 0.909 CB 1.201 12 residues pruned to eliminate duplicates Z: 12 12.666 2.093 -0.005 0.903 1.000 0.818 CB 1.307 12 residues pruned to eliminate duplicates Z: 12 12.808 2.051 0.205 0.825 1.000 0.727 CB 1.179 12 residues pruned to eliminate duplicates Z: 12 11.998 1.933 0.362 0.805 0.909 0.636 CB 1.158 12 residues pruned to eliminate duplicates Z: 8 9.676 1.972 0.918 0.490 0.857 0.571 N 1.140 8 residues pruned to eliminate duplicates Z: 6 7.430 1.870 0.057 0.752 1.000 0.800 CB 1.342 6 residues pruned to eliminate duplicates Z: 12 8.575 1.772 0.582 0.617 0.636 0.455 N 1.298 12 residues pruned to eliminate duplicates Z: 17 8.699 1.661 0.373 0.434 0.875 0.562 CB 1.168 17 residues pruned to eliminate duplicates Z: 10 9.033 1.882 0.376 0.656 0.889 0.444 CB 1.132 9 residues pruned to eliminate duplicates Z: 9 12.465 1.820 0.558 0.767 1.000 0.250 CB 1.227 9 residues pruned to eliminate duplicates Z: 9 12.271 2.085 0.340 0.732 1.000 0.500 CB 1.261 9 residues pruned to eliminate duplicates Z: 10 10.094 1.968 0.292 0.700 1.000 0.778 CB 1.103 10 residues pruned to eliminate duplicates Z: 11 11.807 1.898 0.355 0.688 1.000 0.600 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 14.915 1.879 1.005 0.875 0.889 0.444 CB 1.080 10 residues pruned to eliminate duplicates Z: 15 14.537 1.791 0.676 0.740 0.929 0.429 CB 1.124 16 residues pruned to eliminate duplicates Z: 12 15.726 1.945 0.700 0.888 0.909 0.909 CB 1.136 12 residues pruned to eliminate duplicates Z: 12 10.252 1.731 0.627 0.683 0.727 0.273 CB 1.276 12 residues pruned to eliminate duplicates Z: 15 12.530 1.753 0.773 0.687 0.857 0.286 CB 1.059 15 residues pruned to eliminate duplicates Z: 16 8.878 1.724 0.391 0.619 0.800 0.267 CB 1.068 16 residues pruned to eliminate duplicates 6 1.099 1.452 0.131 0.293 0.600 0.200 CB 0.630 ? Z: 9 3.661 1.471 0.396 0.508 0.750 0.375 N 0.834 Z: 6 3.149 1.404 0.205 0.823 0.800 0.200 N 0.787 6 residues pruned to eliminate duplicates Z: 8 6.031 1.487 0.330 0.778 0.857 0.286 O 1.052 9 residues pruned to eliminate duplicates Z: 8 7.004 1.509 0.225 0.807 1.000 0.571 CB 1.096 8 residues pruned to eliminate duplicates Z: 6 7.437 1.629 0.816 0.294 1.000 0.600 N 1.416 10 residues pruned to eliminate duplicates Z: 6 6.842 1.563 0.543 0.468 1.000 0.400 CA 1.310 6 residues pruned to eliminate duplicates Z: 6 4.121 1.553 0.225 0.514 0.800 0.600 N 1.195 6 residues pruned to eliminate duplicates Z: 7 5.085 1.559 0.416 0.801 0.833 0.333 CB 0.868 6 residues pruned to eliminate duplicates Z: 10 8.275 1.515 0.901 0.764 0.889 0.556 CB 0.852 8 residues pruned to eliminate duplicates Z: 6 3.464 1.651 0.819 0.643 0.600 0.200 CB 0.752 6 residues pruned to eliminate duplicates Z: 10 7.434 1.545 0.733 0.588 0.889 0.556 CB 0.957 10 residues pruned to eliminate duplicates Z: 10 6.064 1.504 0.753 0.523 0.778 0.556 CB 0.964 10 residues pruned to eliminate duplicates Z: 9 2.832 1.673 0.107 0.477 0.875 0.750 CB 0.632 Z: 8 8.668 1.677 0.478 0.813 1.000 0.714 CB 1.006 9 residues pruned to eliminate duplicates Z: 7 5.294 1.618 0.673 0.868 1.000 0.833 CB 0.584 7 residues pruned to eliminate duplicates Z: 7 2.736 1.342 0.211 0.448 1.000 0.333 N 0.725 Z: 6 3.815 1.364 0.115 0.801 1.000 0.800 N 0.862 6 residues pruned to eliminate duplicates Z: 6 4.551 1.528 0.380 0.756 0.800 0.400 N 0.961 6 residues pruned to eliminate duplicates Z: 8 6.309 1.689 0.100 0.670 0.857 0.714 N 1.279 7 residues pruned to eliminate duplicates Z: 7 3.271 1.413 0.394 0.284 0.833 0.500 N 1.038 Z: 8 5.299 1.712 0.204 0.783 0.857 0.571 CB 0.883 Z: 8 7.229 1.722 0.140 0.860 0.857 0.857 CB 1.194 8 residues pruned to eliminate duplicates Z: 9 6.764 1.546 0.333 0.786 1.000 0.625 CB 0.903 7 residues pruned to eliminate duplicates Z: 11 8.161 1.455 0.563 0.847 1.000 0.700 CB 0.842 11 residues pruned to eliminate duplicates Z: 9 6.183 1.607 0.369 0.704 0.875 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 7 4.526 1.639 0.105 0.514 0.833 0.500 CB 1.208 5 residues pruned to eliminate duplicates Z: 8 5.069 1.770 0.162 0.698 0.857 0.714 CB 0.907 8 residues pruned to eliminate duplicates Z: 7 3.357 1.609 0.211 0.390 0.667 0.500 CB 1.185 7 residues pruned to eliminate duplicates Z: 8 5.704 1.548 0.256 0.447 1.000 0.143 CA 1.171 Z: 16 7.248 1.438 0.318 0.761 1.000 0.533 CB 0.783 15 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 9 D: 6 E: 6 F: 7 G: 6 H: 11 I: 21 J: 13 K: 8 L: 6 M: 10 N: 8 O: 8 P: 13 CC for partial structure against native data = 16.54 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.448, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.645 for dens.mod. cycle 3 = 0.300, Contrast = 0.548, Connect. = 0.654 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.662 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.668 for dens.mod. cycle 6 = 0.300, Contrast = 0.546, Connect. = 0.674 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.544, Connect. = 0.681 for dens.mod. cycle 9 = 0.300, Contrast = 0.543, Connect. = 0.683 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1488 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 224 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.283 2.065 0.680 0.912 1.000 0.889 CB 1.244 B: 13 13.021 1.909 0.386 0.872 0.833 0.750 CB 1.243 13 residues pruned to eliminate duplicates C: 9 8.928 1.826 0.555 0.582 0.875 0.500 CB 1.174 6 residues pruned to eliminate duplicates D: 16 16.163 1.774 0.466 0.858 1.000 0.800 CB 1.182 13 residues pruned to eliminate duplicates E: 7 5.358 1.679 0.220 0.808 0.833 0.500 CB 0.979 7 residues pruned to eliminate duplicates F: 8 9.123 1.862 0.629 0.847 1.000 0.714 CB 0.844 8 residues pruned to eliminate duplicates G: 10 9.645 1.736 0.358 0.917 1.000 1.000 CB 0.962 H: 8 13.534 1.837 0.381 0.889 1.000 1.000 CB 1.452 10 residues pruned to eliminate duplicates I: 11 13.969 1.850 0.547 0.804 0.900 0.700 CB 1.316 8 residues pruned to eliminate duplicates J: 7 5.999 1.991 -0.031 0.825 0.833 0.833 CB 1.149 7 residues pruned to eliminate duplicates K: 6 3.547 1.829 0.396 0.876 1.000 1.000 CB 0.451 L: 6 5.124 1.540 0.477 0.688 1.000 0.800 CB 0.848 M: 6 6.396 1.545 0.298 0.748 1.000 0.600 CB 1.143 N: 8 13.069 2.052 0.454 0.857 0.857 0.429 CB 1.424 8 residues pruned to eliminate duplicates O: 10 9.693 1.853 0.014 0.892 1.000 1.000 CB 1.236 10 residues pruned to eliminate duplicates P: 6 7.397 1.685 0.060 0.849 1.000 1.000 CB 1.373 Q: 8 4.260 1.848 0.281 0.507 0.857 0.714 CB 0.788 6 residues pruned to eliminate duplicates R: 12 8.283 1.574 0.277 0.751 0.909 0.727 CB 1.093 S: 6 3.987 1.533 0.267 0.298 1.000 0.600 CB 1.150 T: 9 6.632 1.487 0.714 0.496 0.750 0.500 O 1.231 U: 7 5.007 1.826 0.220 0.549 0.833 0.500 CB 1.050 7 residues pruned to eliminate duplicates V: 7 6.358 1.500 0.138 0.819 1.000 1.000 CB 1.153 W: 8 2.665 1.302 0.528 0.273 0.714 0.286 O 0.917 X: 9 5.319 1.262 0.161 0.812 1.000 0.875 N 0.979 8 residues pruned to eliminate duplicates Y: 7 2.479 1.361 0.149 0.373 0.833 0.667 N 0.890 Z: 8 3.769 1.663 0.136 0.295 1.000 0.571 CB 0.949 Z: 9 7.276 1.776 0.365 0.600 0.875 0.500 CB 1.102 9 residues pruned to eliminate duplicates 6 1.803 1.065 0.371 0.712 0.800 0.600 O 0.569 ? Z: 7 2.381 1.175 0.565 0.431 0.667 0.500 N 0.852 Z: 13 11.925 1.724 0.381 0.836 0.833 0.583 CB 1.299 12 residues pruned to eliminate duplicates Z: 7 3.267 0.962 0.868 0.604 1.000 0.500 N 0.672 Z: 8 3.031 1.342 0.618 0.421 0.857 0.714 CB 0.668 8 residues pruned to eliminate duplicates Z: 12 10.943 1.814 0.569 0.774 0.909 0.818 CB 1.001 11 residues pruned to eliminate duplicates 7 1.862 1.460 0.238 0.548 0.667 0.333 CB 0.602 ? Z: 7 6.530 1.631 0.731 0.503 0.833 0.500 CB 1.130 Z: 12 6.134 1.652 0.283 0.451 0.818 0.636 CB 1.120 Z: 8 5.680 1.589 0.196 0.697 1.000 1.000 CB 0.944 Z: 7 3.522 1.421 0.344 0.743 1.000 0.500 CB 0.606 7 residues pruned to eliminate duplicates Z: 15 5.758 1.640 0.148 0.392 0.857 0.500 CB 1.069 9 residues pruned to eliminate duplicates Z: 10 5.317 1.666 0.400 0.446 0.889 0.667 CB 0.903 10 residues pruned to eliminate duplicates Z: 8 6.461 1.655 0.276 0.636 1.000 0.857 CB 1.018 8 residues pruned to eliminate duplicates Z: 7 3.967 1.763 -0.027 0.588 0.833 0.667 CB 1.041 Z: 7 5.024 1.386 0.651 0.571 1.000 0.500 CA 0.837 Z: 11 2.582 1.684 0.189 0.321 0.800 0.200 N 0.621 8 1.847 1.327 0.464 0.243 0.571 0.286 CB 0.846 ? Z: 10 4.126 1.574 0.419 0.335 0.778 0.444 CB 0.948 10 residues pruned to eliminate duplicates Z: 12 3.308 1.444 0.130 0.564 0.727 0.545 CB 0.790 Z: 6 3.403 1.522 0.017 0.390 1.000 0.600 CB 1.105 5 residues pruned to eliminate duplicates Z: 6 3.612 1.310 0.456 0.710 0.800 0.400 N 0.875 Using tripeptides from previous cycle as seeds Z: 9 2.967 1.535 0.355 0.413 0.875 0.500 CB 0.632 8 residues pruned to eliminate duplicates Z: 7 3.855 1.465 0.366 0.462 0.833 0.333 O 0.982 8 residues pruned to eliminate duplicates Z: 8 4.805 1.414 0.545 0.539 0.857 0.429 N 0.934 6 residues pruned to eliminate duplicates Z: 6 7.236 1.763 -0.079 0.801 1.000 0.600 CA 1.532 Z: 6 3.751 1.460 0.512 0.731 0.800 0.600 CB 0.772 Z: 6 5.778 1.722 0.150 0.724 1.000 0.800 CB 1.066 5 residues pruned to eliminate duplicates Z: 6 6.141 1.697 0.211 0.728 1.000 0.800 CB 1.088 7 residues pruned to eliminate duplicates Z: 9 8.486 1.858 0.418 0.611 0.875 0.250 CB 1.171 10 residues pruned to eliminate duplicates Z: 9 5.999 1.816 0.429 0.558 0.750 0.375 CB 1.030 9 residues pruned to eliminate duplicates Z: 9 4.853 1.715 0.152 0.355 0.875 0.250 CB 1.161 9 residues pruned to eliminate duplicates Z: 10 6.671 1.611 0.275 0.568 0.889 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 8 4.067 1.518 0.035 0.657 0.857 0.714 CB 0.986 8 residues pruned to eliminate duplicates Z: 6 5.588 1.641 0.199 0.759 0.800 0.800 CB 1.261 6 residues pruned to eliminate duplicates Z: 7 5.151 1.679 0.397 0.676 0.667 0.667 CB 1.143 Z: 10 6.466 1.653 0.466 0.655 0.889 0.667 CB 0.866 17 residues pruned to eliminate duplicates Z: 8 5.819 1.746 -0.081 0.568 0.857 0.429 O 1.497 11 residues pruned to eliminate duplicates Z: 8 9.700 1.655 0.227 0.732 1.000 0.714 CB 1.465 8 residues pruned to eliminate duplicates Z: 12 4.878 1.672 0.192 0.507 0.727 0.636 N 1.008 12 residues pruned to eliminate duplicates Z: 13 7.221 1.732 0.387 0.350 0.833 0.417 CB 1.224 13 residues pruned to eliminate duplicates Z: 6 4.717 1.623 0.875 0.467 0.800 0.800 CB 0.896 6 residues pruned to eliminate duplicates Z: 10 7.857 1.735 0.656 0.569 0.778 0.556 CB 1.096 10 residues pruned to eliminate duplicates Z: 13 12.281 1.834 0.806 0.526 0.833 0.500 CB 1.251 13 residues pruned to eliminate duplicates Z: 11 8.096 1.785 0.471 0.537 0.900 0.700 CB 1.045 11 residues pruned to eliminate duplicates Z: 12 11.423 1.778 0.478 0.484 0.909 0.727 CB 1.466 12 residues pruned to eliminate duplicates Z: 7 9.536 1.998 0.378 0.530 0.833 0.333 O 1.646 7 residues pruned to eliminate duplicates Z: 14 8.536 1.800 0.364 0.397 0.692 0.538 N 1.554 14 residues pruned to eliminate duplicates Z: 10 8.755 1.787 0.352 0.678 0.889 0.778 CB 1.153 10 residues pruned to eliminate duplicates Z: 12 11.319 2.045 0.084 0.781 1.000 0.727 CB 1.202 12 residues pruned to eliminate duplicates Z: 9 12.548 2.147 0.201 0.909 0.875 0.750 CB 1.397 9 residues pruned to eliminate duplicates Z: 10 5.844 1.907 0.385 0.472 0.667 0.444 CB 1.138 10 residues pruned to eliminate duplicates Z: 8 6.891 2.071 0.281 0.590 0.714 0.571 CB 1.261 7 residues pruned to eliminate duplicates Z: 10 10.486 2.028 0.420 0.826 0.889 0.667 CB 1.029 10 residues pruned to eliminate duplicates Z: 6 5.641 2.032 0.380 0.706 0.800 0.600 N 0.933 6 residues pruned to eliminate duplicates Z: 10 9.468 1.809 0.379 0.691 1.000 0.556 CB 1.062 16 residues pruned to eliminate duplicates Z: 10 7.276 1.735 0.161 0.765 0.889 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 8 9.167 1.954 0.861 0.615 0.857 0.571 CB 0.997 8 residues pruned to eliminate duplicates Z: 10 11.006 1.851 0.580 0.582 0.889 0.556 CB 1.304 10 residues pruned to eliminate duplicates Z: 9 11.123 1.827 0.686 0.797 0.875 0.625 CB 1.125 9 residues pruned to eliminate duplicates Z: 11 11.592 1.907 0.655 0.699 0.800 0.400 N 1.211 12 residues pruned to eliminate duplicates Z: 9 12.245 1.979 0.596 0.863 0.875 0.500 CB 1.149 9 residues pruned to eliminate duplicates Z: 11 6.749 1.705 0.109 0.754 0.900 0.500 CB 1.000 11 residues pruned to eliminate duplicates Z: 13 11.908 1.783 0.549 0.785 0.917 0.667 CB 1.056 13 residues pruned to eliminate duplicates Z: 13 13.322 1.791 0.586 0.754 0.917 0.833 CB 1.177 13 residues pruned to eliminate duplicates Z: 8 4.797 1.431 0.490 0.606 0.857 0.286 N 0.897 8 residues pruned to eliminate duplicates Z: 8 3.607 1.379 0.472 0.756 0.714 0.571 N 0.749 9 residues pruned to eliminate duplicates Z: 6 5.619 1.540 0.993 0.465 0.800 0.400 N 1.060 Z: 6 5.938 1.510 0.458 0.785 1.000 0.600 N 0.939 5 residues pruned to eliminate duplicates Z: 6 5.618 1.664 0.175 0.501 1.000 0.600 N 1.283 6 residues pruned to eliminate duplicates Z: 10 7.004 1.613 0.744 0.768 0.667 0.667 CB 0.982 Z: 9 5.645 1.651 0.288 0.819 0.750 0.250 CB 0.949 9 residues pruned to eliminate duplicates Z: 6 3.320 1.811 0.566 0.674 0.600 0.000 CB 0.743 6 residues pruned to eliminate duplicates Z: 9 6.919 1.769 0.533 0.568 0.750 0.000 CB 1.127 9 residues pruned to eliminate duplicates Z: 8 7.317 1.559 0.932 0.480 0.857 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 9 7.220 1.764 0.672 0.724 0.750 0.125 CB 0.943 9 residues pruned to eliminate duplicates Z: 9 4.388 1.610 0.310 0.379 0.875 0.500 CB 0.957 9 residues pruned to eliminate duplicates Z: 10 5.873 1.708 0.255 0.463 0.778 0.444 CB 1.220 10 residues pruned to eliminate duplicates Z: 7 6.105 1.722 0.390 0.522 1.000 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 8 5.561 1.755 0.295 0.558 0.857 0.714 CB 1.020 8 residues pruned to eliminate duplicates Z: 8 7.313 1.832 0.293 0.668 1.000 0.714 CB 0.999 8 residues pruned to eliminate duplicates 9 1.998 1.463 0.409 0.094 0.750 0.500 N 0.769 ? Z: 9 6.054 1.653 0.059 0.697 1.000 0.750 CB 1.021 9 residues pruned to eliminate duplicates Z: 6 3.844 1.505 0.136 0.656 1.000 0.400 CB 0.870 Z: 9 5.569 1.477 0.288 0.792 0.875 0.750 CB 0.915 6 residues pruned to eliminate duplicates Z: 8 6.382 1.609 0.284 0.829 1.000 0.714 CB 0.878 8 residues pruned to eliminate duplicates Z: 8 6.711 1.599 0.572 0.854 0.857 0.714 CB 0.870 8 residues pruned to eliminate duplicates Z: 8 4.505 1.566 0.491 0.858 1.000 0.857 CB 0.537 8 residues pruned to eliminate duplicates Z: 11 4.433 1.451 0.514 0.714 0.700 0.300 CB 0.751 7 residues pruned to eliminate duplicates Z: 8 4.372 1.582 0.184 0.749 0.857 0.857 CB 0.823 8 residues pruned to eliminate duplicates Z: 9 2.499 1.511 0.335 0.481 0.625 0.375 N 0.714 9 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 6 E: 12 F: 8 G: 6 H: 11 I: 20 J: 12 K: 7 L: 7 M: 10 N: 8 O: 7 CC for partial structure against native data = 14.67 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.443, Connect. = 0.567 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.545, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.544, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.541, Connect. = 0.675 for dens.mod. cycle 8 = 0.300, Contrast = 0.539, Connect. = 0.678 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.679 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 614 unique residues taking solvent into account 229 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 13.529 1.878 0.529 0.754 0.867 0.667 CB 1.120 B: 15 8.118 1.737 0.679 0.751 0.786 0.429 CB 0.757 15 residues pruned to eliminate duplicates C: 9 12.923 2.030 0.210 0.878 1.000 1.000 CB 1.350 D: 6 6.858 1.890 -0.134 0.875 1.000 0.800 CB 1.362 E: 6 3.025 1.566 0.047 0.827 0.800 0.400 N 0.777 F: 9 11.623 1.926 0.231 0.919 1.000 1.000 CB 1.221 7 residues pruned to eliminate duplicates G: 7 3.476 1.732 0.048 0.440 0.833 0.667 CB 0.998 H: 9 4.667 1.499 0.493 0.833 0.875 0.750 CB 0.632 I: 9 3.919 1.826 0.321 0.739 0.875 0.625 CB 0.530 J: 11 6.649 1.595 0.528 0.838 0.800 0.600 CB 0.806 11 residues pruned to eliminate duplicates K: 7 6.121 1.658 0.361 0.655 1.000 0.833 CB 0.959 L: 8 2.752 1.579 0.256 0.255 0.857 0.429 CB 0.811 M: 6 2.059 1.789 0.029 0.796 0.800 0.800 CB 0.482 6 residues pruned to eliminate duplicates 8 1.661 1.040 0.508 0.220 0.714 0.286 N 0.779 ? N: 7 3.261 1.813 0.080 0.294 0.667 0.333 CB 1.285 O: 9 3.284 1.630 0.207 0.260 0.625 0.250 CB 1.242 P: 7 5.221 1.677 0.487 0.340 1.000 0.500 N 1.018 Q: 8 6.355 1.705 0.052 0.634 1.000 0.571 CB 1.180 R: 7 2.269 1.420 0.220 0.335 0.833 0.500 CB 0.769 S: 7 2.166 1.223 0.398 0.249 1.000 0.667 CB 0.690 T: 9 3.302 1.338 0.274 0.440 0.750 0.500 CB 0.971 U: 6 3.541 1.850 0.134 0.621 1.000 0.600 CB 0.673 7 1.327 1.254 0.042 0.120 0.833 0.500 CB 0.802 ? V: 12 9.971 1.812 0.190 0.803 0.909 0.545 CB 1.177 12 residues pruned to eliminate duplicates W: 10 14.209 1.884 0.435 0.897 1.000 0.889 CB 1.254 10 residues pruned to eliminate duplicates X: 10 7.164 1.784 0.617 0.846 0.889 0.778 CB 0.692 10 residues pruned to eliminate duplicates Y: 8 3.100 1.584 0.278 0.536 0.571 0.429 CB 0.978 Z: 12 4.361 1.720 0.993 0.253 0.636 0.182 CB 0.800 Z: 9 4.648 1.809 0.332 0.510 0.625 0.625 CB 1.080 6 residues pruned to eliminate duplicates Z: 6 2.574 1.213 0.307 0.446 0.800 0.600 N 0.960 Z: 7 4.433 1.507 0.852 0.350 0.833 0.667 CB 0.916 Z: 6 3.145 1.213 0.090 0.659 1.000 0.600 N 0.919 Z: 10 4.251 1.582 0.264 0.324 0.778 0.444 N 1.105 6 1.922 1.039 0.229 0.663 1.000 0.600 CA 0.580 ? Using tripeptides from previous cycle as seeds Z: 6 2.595 1.454 0.958 0.100 0.600 0.400 CB 1.132 Z: 6 3.427 1.432 0.655 0.379 0.800 0.400 N 0.919 5 residues pruned to eliminate duplicates Z: 6 4.592 1.379 0.420 0.614 1.000 0.400 CB 0.942 Z: 7 2.276 1.245 -0.093 0.724 0.833 0.833 CB 0.807 7 residues pruned to eliminate duplicates Z: 6 3.177 1.335 0.402 0.673 0.800 0.800 CB 0.810 7 residues pruned to eliminate duplicates Z: 6 3.691 1.624 0.329 0.666 1.000 1.000 CB 0.656 3 residues pruned to eliminate duplicates Z: 6 4.633 1.696 0.313 0.598 0.800 0.600 CB 1.059 6 residues pruned to eliminate duplicates 6 1.712 1.529 0.514 0.297 0.600 0.400 N 0.692 ? Z: 7 4.820 1.680 0.339 0.528 0.833 0.333 N 1.021 6 1.428 1.103 0.271 0.358 0.800 0.600 N 0.664 ? Z: 10 8.318 1.704 0.283 0.642 1.000 0.333 CB 1.111 Z: 9 8.263 1.853 0.397 0.655 0.875 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 8 4.763 1.766 0.617 0.573 0.714 0.429 CB 0.822 8 residues pruned to eliminate duplicates Z: 9 6.350 1.824 0.264 0.538 0.750 0.375 CB 1.250 9 residues pruned to eliminate duplicates Z: 8 4.871 1.820 0.025 0.576 1.000 0.571 CB 0.918 8 residues pruned to eliminate duplicates Z: 11 5.582 1.726 0.470 0.460 0.700 0.200 CB 1.035 10 residues pruned to eliminate duplicates Z: 6 3.448 1.551 0.074 0.716 0.600 0.400 CB 1.268 6 residues pruned to eliminate duplicates Z: 11 4.761 1.652 0.459 0.287 0.800 0.300 CB 0.992 7 residues pruned to eliminate duplicates Z: 7 3.227 1.471 -0.063 0.716 1.000 0.500 CB 0.786 7 residues pruned to eliminate duplicates Z: 19 6.897 1.635 0.601 0.339 0.778 0.278 N 0.951 14 residues pruned to eliminate duplicates Z: 6 9.040 1.744 0.303 0.785 1.000 0.800 CB 1.384 6 residues pruned to eliminate duplicates Z: 13 11.492 1.893 0.567 0.619 0.833 0.750 N 1.199 13 residues pruned to eliminate duplicates Z: 11 8.305 1.818 0.665 0.566 0.900 0.800 CB 0.904 23 residues pruned to eliminate duplicates Z: 15 15.674 1.822 0.628 0.683 0.929 0.786 CB 1.285 15 residues pruned to eliminate duplicates Z: 14 9.578 1.881 0.696 0.374 0.692 0.538 CB 1.376 14 residues pruned to eliminate duplicates Z: 16 14.105 1.809 0.516 0.640 0.867 0.667 CB 1.344 12 residues pruned to eliminate duplicates Z: 9 8.215 1.924 0.396 0.717 0.875 0.625 CB 1.015 9 residues pruned to eliminate duplicates Z: 14 10.144 1.916 0.193 0.776 0.923 0.769 CB 1.045 14 residues pruned to eliminate duplicates Z: 15 16.228 1.918 0.640 0.748 0.929 0.786 CB 1.190 18 residues pruned to eliminate duplicates Z: 15 12.111 1.853 0.576 0.773 0.786 0.500 CB 1.108 16 residues pruned to eliminate duplicates Z: 11 19.973 2.025 0.660 0.919 1.000 0.600 CB 1.324 11 residues pruned to eliminate duplicates Z: 6 15.621 2.036 0.577 0.854 1.000 1.000 CB 1.607 5 residues pruned to eliminate duplicates Z: 13 10.576 1.913 0.379 0.762 0.750 0.583 CB 1.223 13 residues pruned to eliminate duplicates Z: 7 5.350 1.868 0.011 0.547 0.833 0.667 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 9.943 1.983 0.475 0.798 0.833 0.833 N 1.283 7 residues pruned to eliminate duplicates Z: 9 8.400 1.866 0.313 0.537 0.875 0.500 CB 1.335 9 residues pruned to eliminate duplicates Z: 9 10.329 1.979 0.328 0.661 1.000 0.625 CB 1.197 9 residues pruned to eliminate duplicates Z: 11 14.981 1.932 0.409 0.792 1.000 0.800 CB 1.346 11 residues pruned to eliminate duplicates Z: 10 12.257 1.868 0.332 0.880 1.000 0.778 CB 1.190 10 residues pruned to eliminate duplicates Z: 9 10.420 1.897 0.486 0.665 0.875 0.625 CB 1.282 10 residues pruned to eliminate duplicates Z: 11 13.728 1.860 0.577 0.910 1.000 0.900 CB 1.049 11 residues pruned to eliminate duplicates Z: 11 13.254 1.913 0.460 0.872 0.900 0.700 CB 1.215 11 residues pruned to eliminate duplicates Z: 13 14.540 1.780 0.598 0.838 0.917 0.750 CB 1.203 11 residues pruned to eliminate duplicates Z: 12 15.031 1.866 0.610 0.824 0.909 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 10 13.145 1.905 0.605 0.792 0.889 0.778 CB 1.248 10 residues pruned to eliminate duplicates Z: 8 3.306 1.392 0.363 0.415 0.857 0.429 N 0.839 Z: 6 4.084 1.398 -0.018 0.720 1.000 0.600 N 1.091 4 residues pruned to eliminate duplicates Z: 6 3.389 1.307 0.028 0.833 1.000 0.800 N 0.846 6 residues pruned to eliminate duplicates Z: 7 3.482 1.671 -0.215 0.570 0.833 0.333 N 1.215 Z: 8 4.949 1.469 0.027 0.723 1.000 0.429 N 1.015 7 residues pruned to eliminate duplicates Z: 6 3.341 1.434 0.195 0.831 0.800 0.800 CB 0.819 Z: 8 6.726 1.706 0.390 0.783 0.714 0.429 CB 1.170 5 residues pruned to eliminate duplicates Z: 8 5.969 1.619 0.771 0.779 0.571 0.571 N 1.077 8 residues pruned to eliminate duplicates Z: 7 3.321 1.699 0.739 0.549 0.667 0.500 CB 0.656 7 residues pruned to eliminate duplicates Z: 12 7.048 1.798 0.579 0.630 0.636 0.364 N 1.041 11 residues pruned to eliminate duplicates Z: 8 8.379 1.773 1.142 0.797 0.714 0.286 N 0.900 8 residues pruned to eliminate duplicates Z: 9 6.122 1.751 0.741 0.673 0.625 0.500 N 0.969 9 residues pruned to eliminate duplicates Z: 7 11.255 1.795 0.969 0.813 1.000 0.500 CB 0.990 7 residues pruned to eliminate duplicates Z: 7 6.447 1.952 0.114 0.711 1.000 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 6 7.343 1.909 0.238 0.699 1.000 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 7 8.315 1.925 0.315 0.620 0.833 0.667 CB 1.437 15 residues pruned to eliminate duplicates Z: 7 6.115 1.392 0.417 0.804 1.000 0.833 O 0.970 Z: 6 6.375 1.381 0.495 0.786 1.000 0.800 O 1.074 6 residues pruned to eliminate duplicates Z: 7 6.083 1.401 0.249 0.758 1.000 0.667 O 1.128 7 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 6 E: 7 F: 10 G: 7 H: 11 I: 24 J: 12 K: 10 L: 8 M: 10 N: 7 O: 7 CC for partial structure against native data = 16.22 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.464, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.528, Connect. = 0.607 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.644 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.653 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.662 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.673 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.676 for dens.mod. cycle 8 = 0.300, Contrast = 0.551, Connect. = 0.679 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1535 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 224 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.024 1.500 0.631 0.294 0.600 0.400 CB 0.776 B: 9 9.089 2.068 0.223 0.785 1.000 0.875 CB 0.989 C: 7 2.043 1.716 0.056 0.777 0.833 0.667 CB 0.433 D: 6 6.966 1.908 0.233 0.607 1.000 0.600 CB 1.196 6 1.822 1.466 0.248 0.557 1.000 0.600 CB 0.422 ? E: 6 4.310 1.810 -0.143 0.823 0.800 0.800 CB 1.175 F: 9 12.620 2.058 0.252 0.852 1.000 0.625 CB 1.280 9 residues pruned to eliminate duplicates 7 1.817 1.389 0.668 0.246 0.500 0.333 N 0.859 ? G: 6 3.604 1.444 0.409 0.438 0.800 0.400 N 1.056 H: 7 7.068 2.120 0.185 0.902 1.000 1.000 CB 0.820 7 1.764 1.164 0.510 0.254 0.667 0.333 CB 0.815 ? I: 7 4.202 1.799 0.806 0.505 0.833 0.333 CB 0.631 6 1.492 1.235 -0.339 0.695 1.000 0.600 CB 0.684 ? J: 6 2.087 1.353 0.265 0.276 0.800 0.400 N 0.879 K: 11 14.873 1.853 0.730 0.881 0.900 0.700 N 1.180 11 residues pruned to eliminate duplicates L: 6 5.153 2.036 0.009 0.849 1.000 0.800 CB 0.832 6 residues pruned to eliminate duplicates M: 8 7.172 1.892 0.553 0.790 0.714 0.714 CB 1.001 8 residues pruned to eliminate duplicates N: 7 3.245 1.748 0.521 0.307 0.667 0.500 CB 0.926 6 residues pruned to eliminate duplicates O: 8 2.892 1.798 -0.129 0.772 0.857 0.857 CB 0.640 P: 6 6.258 1.743 0.272 0.600 1.000 0.600 CB 1.148 Q: 8 2.283 1.388 0.118 0.212 0.714 0.286 N 1.094 R: 6 2.214 1.409 0.038 0.560 0.800 0.400 N 0.798 S: 8 2.444 1.347 0.122 0.318 0.857 0.714 CB 0.872 T: 8 2.577 1.101 0.695 0.344 0.714 0.571 CB 0.865 U: 8 2.734 1.681 0.023 0.558 0.714 0.571 CB 0.795 6 1.311 1.224 0.393 0.114 0.600 0.400 O 0.934 ? V: 8 4.887 1.340 0.537 0.860 0.857 0.857 CB 0.770 6 0.694 1.181 0.043 0.100 0.600 0.400 N 0.700 ? W: 11 6.517 1.871 -0.018 0.699 1.000 0.800 CB 0.935 7 residues pruned to eliminate duplicates X: 7 2.592 1.366 0.433 0.375 0.833 0.500 N 0.742 7 1.379 1.162 0.664 0.232 0.833 0.333 CB 0.477 ? Y: 7 3.143 1.210 0.867 0.397 0.833 0.500 N 0.760 Z: 9 8.539 1.735 0.415 0.713 0.750 0.500 N 1.352 Z: 6 3.786 1.342 0.545 0.514 0.800 0.600 N 1.007 Z: 9 3.117 1.437 0.128 0.195 0.875 0.500 CB 1.118 6 0.888 1.382 0.135 0.121 0.600 0.200 CB 0.680 ? Using tripeptides from previous cycle as seeds Z: 7 4.737 1.628 0.152 0.316 1.000 0.167 CB 1.265 Z: 6 4.205 1.395 0.283 0.823 1.000 0.600 CB 0.795 Z: 7 2.361 1.176 0.590 0.507 1.000 0.833 CB 0.512 6 residues pruned to eliminate duplicates Z: 9 6.620 1.873 0.231 0.635 0.875 0.375 CB 1.022 6 residues pruned to eliminate duplicates Z: 9 5.837 1.739 0.216 0.590 0.875 0.500 CB 1.023 9 residues pruned to eliminate duplicates Z: 8 5.292 1.868 0.219 0.686 0.857 0.714 CB 0.864 7 residues pruned to eliminate duplicates Z: 6 6.462 1.868 0.082 0.810 0.800 0.600 CB 1.365 6 residues pruned to eliminate duplicates Z: 9 4.158 1.727 0.192 0.450 0.750 0.500 N 1.002 9 residues pruned to eliminate duplicates Z: 9 3.738 1.615 0.006 0.261 0.875 0.500 CB 1.222 Z: 7 5.808 1.573 0.223 0.526 1.000 0.667 O 1.200 7 residues pruned to eliminate duplicates Z: 7 4.881 1.620 -0.071 0.647 1.000 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 14 8.149 1.816 0.035 0.590 0.923 0.462 N 1.195 14 residues pruned to eliminate duplicates Z: 7 8.822 1.764 0.251 0.747 1.000 0.667 CB 1.310 11 residues pruned to eliminate duplicates Z: 14 9.753 1.725 0.111 0.860 1.000 0.923 CB 1.037 15 residues pruned to eliminate duplicates Z: 13 9.715 1.851 -0.042 0.877 0.917 0.667 CB 1.253 13 residues pruned to eliminate duplicates Z: 13 9.060 1.695 0.463 0.568 0.833 0.500 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 13.245 1.817 0.254 0.821 1.000 0.600 CA 1.392 11 residues pruned to eliminate duplicates Z: 12 7.858 1.833 0.406 0.703 0.727 0.455 CB 1.050 12 residues pruned to eliminate duplicates Z: 7 7.492 2.038 0.327 0.430 0.833 0.500 CB 1.460 7 residues pruned to eliminate duplicates Z: 8 4.030 1.862 0.268 0.682 0.714 0.571 N 0.764 8 residues pruned to eliminate duplicates Z: 11 8.759 1.863 0.751 0.540 0.700 0.400 N 1.166 10 residues pruned to eliminate duplicates Z: 13 13.787 1.871 0.414 0.864 0.917 0.750 CB 1.203 10 residues pruned to eliminate duplicates Z: 13 17.773 1.805 0.680 0.861 1.000 0.750 CB 1.243 13 residues pruned to eliminate duplicates Z: 15 13.106 1.749 0.576 0.830 0.929 0.643 CB 1.030 15 residues pruned to eliminate duplicates Z: 8 5.850 1.742 0.292 0.510 0.857 0.857 CB 1.135 6 residues pruned to eliminate duplicates Z: 17 12.027 1.772 0.652 0.867 0.875 0.688 CB 0.859 18 residues pruned to eliminate duplicates Z: 7 11.312 1.790 0.452 0.845 1.000 0.833 N 1.320 7 residues pruned to eliminate duplicates Z: 15 14.942 1.859 0.775 0.748 0.714 0.643 CB 1.358 15 residues pruned to eliminate duplicates Z: 9 10.337 2.064 0.482 0.662 0.875 0.375 CB 1.175 8 residues pruned to eliminate duplicates Z: 12 13.812 1.840 0.515 0.861 1.000 0.545 CB 1.098 10 residues pruned to eliminate duplicates Z: 11 13.248 1.906 0.521 0.845 1.000 0.800 CB 1.075 12 residues pruned to eliminate duplicates Z: 12 15.311 1.836 0.627 0.866 1.000 0.909 CB 1.132 12 residues pruned to eliminate duplicates Z: 12 14.156 1.895 0.384 0.892 1.000 1.000 CB 1.170 12 residues pruned to eliminate duplicates Z: 11 18.024 1.986 0.660 0.820 1.000 0.600 CB 1.310 11 residues pruned to eliminate duplicates Z: 11 13.670 1.916 0.449 0.845 1.000 0.800 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 5.566 1.863 0.717 0.463 0.625 0.375 N 1.022 9 residues pruned to eliminate duplicates Z: 6 4.665 1.516 0.820 0.656 0.800 0.400 CB 0.818 Z: 6 2.816 1.374 -0.176 0.634 1.000 0.400 O 0.980 Z: 10 4.825 1.279 0.699 0.591 0.889 0.444 CB 0.763 Z: 9 5.827 1.659 0.425 0.712 0.625 0.500 CB 1.150 9 residues pruned to eliminate duplicates Z: 8 6.102 1.726 0.667 0.667 0.571 0.286 CB 1.202 8 residues pruned to eliminate duplicates Z: 6 5.994 1.894 0.699 0.650 0.600 0.600 N 1.206 6 residues pruned to eliminate duplicates Z: 9 8.377 1.686 0.848 0.791 0.625 0.375 N 1.179 9 residues pruned to eliminate duplicates Z: 6 2.939 1.374 0.630 0.634 0.600 0.600 CB 0.862 Z: 6 6.039 1.435 0.416 0.809 1.000 0.600 N 1.016 10 residues pruned to eliminate duplicates Z: 6 3.048 1.191 0.281 0.858 1.000 1.000 O 0.658 6 residues pruned to eliminate duplicates Z: 8 4.189 1.432 0.351 0.561 0.857 0.571 O 0.899 8 residues pruned to eliminate duplicates Z: 7 3.191 1.450 0.190 0.701 0.667 0.167 N 0.943 7 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 8 E: 8 F: 7 G: 6 H: 6 I: 7 J: 10 K: 19 L: 11 M: 10 CC for partial structure against native data = 15.54 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.461, Connect. = 0.565 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.570, Connect. = 0.642 for dens.mod. cycle 3 = 0.300, Contrast = 0.564, Connect. = 0.653 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.663 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.669 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.674 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.545, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1547 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 214 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.706 1.888 0.455 0.890 1.000 0.818 CB 1.082 B: 13 10.941 1.831 0.442 0.754 0.833 0.667 CB 1.145 C: 11 16.474 1.950 0.593 0.880 1.000 0.700 CB 1.215 13 residues pruned to eliminate duplicates D: 7 3.694 2.072 -0.060 0.830 1.000 1.000 CB 0.582 E: 13 11.777 1.830 0.501 0.791 0.917 0.667 CB 1.046 11 residues pruned to eliminate duplicates F: 7 4.500 1.779 0.269 0.760 0.833 0.667 CB 0.775 G: 6 3.110 1.705 0.268 0.463 0.800 0.400 CB 0.835 H: 7 5.169 1.705 0.336 0.514 1.000 0.500 CB 0.913 I: 7 7.647 1.851 0.588 0.802 1.000 0.667 CB 0.816 7 residues pruned to eliminate duplicates J: 7 5.466 1.850 0.081 0.739 1.000 0.833 CB 0.901 K: 7 2.552 1.687 0.678 0.572 0.667 0.500 CB 0.515 6 residues pruned to eliminate duplicates L: 7 3.655 1.557 0.226 0.631 0.833 0.500 O 0.829 7 residues pruned to eliminate duplicates M: 10 8.749 1.923 0.164 0.782 1.000 0.444 CB 1.016 7 residues pruned to eliminate duplicates N: 6 3.664 1.665 0.134 0.296 0.800 0.800 C 1.363 O: 7 2.019 1.324 0.472 0.329 0.667 0.333 N 0.765 6 1.182 0.961 0.855 0.448 0.800 0.400 N 0.391 ? P: 6 4.818 1.742 0.435 0.468 0.800 0.400 N 1.114 Q: 9 13.468 1.993 0.613 0.847 0.875 0.750 CB 1.257 11 residues pruned to eliminate duplicates 6 1.161 1.575 0.386 0.437 0.800 0.400 CB 0.317 ? R: 7 3.647 1.844 -0.143 0.399 1.000 0.500 CB 1.047 5 residues pruned to eliminate duplicates S: 6 2.485 1.552 0.244 0.316 0.600 0.600 CB 1.176 T: 7 2.375 1.451 0.297 0.249 0.833 0.667 N 0.825 U: 7 4.120 1.502 0.574 0.381 0.833 0.500 O 0.969 V: 6 3.747 1.406 0.238 0.637 0.800 0.600 N 1.058 W: 12 8.782 1.848 0.295 0.904 1.000 0.909 CB 0.788 10 residues pruned to eliminate duplicates X: 7 3.585 1.777 0.006 0.379 0.833 0.333 CB 1.118 Y: 7 7.443 1.836 0.320 0.651 1.000 0.833 CB 1.090 5 residues pruned to eliminate duplicates Z: 8 3.792 1.605 0.359 0.506 0.714 0.429 N 0.914 8 residues pruned to eliminate duplicates Z: 6 3.601 1.624 0.160 0.420 0.800 0.600 CB 1.162 6 1.945 1.483 -0.021 0.239 0.800 0.800 CB 1.014 ? 7 1.662 1.392 0.280 0.123 0.833 0.333 O 0.733 ? Z: 8 4.117 1.657 0.697 0.339 0.571 0.429 CB 1.154 6 1.774 1.292 0.231 0.217 0.800 0.400 N 0.870 ? 7 1.864 1.181 -0.008 0.248 1.000 0.500 N 0.869 ? Z: 8 2.168 1.236 0.716 0.328 0.571 0.286 CB 0.817 Using tripeptides from previous cycle as seeds Z: 8 2.428 1.607 0.236 0.210 0.571 0.286 N 1.139 Z: 6 3.540 1.442 0.177 0.446 0.800 0.600 C 1.233 6 residues pruned to eliminate duplicates Z: 6 6.901 1.637 0.434 0.807 1.000 0.800 N 1.006 Z: 6 9.927 1.680 0.944 0.786 1.000 0.600 N 1.057 6 residues pruned to eliminate duplicates Z: 7 7.145 1.394 0.844 0.798 1.000 0.833 N 0.874 7 residues pruned to eliminate duplicates Z: 9 3.364 1.483 0.232 0.426 0.750 0.375 N 0.938 9 residues pruned to eliminate duplicates Z: 19 8.437 1.693 0.372 0.412 0.833 0.611 CB 1.126 5 residues pruned to eliminate duplicates Z: 10 6.855 1.743 0.601 0.629 0.778 0.333 CB 0.932 6 residues pruned to eliminate duplicates Z: 9 6.293 1.540 0.603 0.589 1.000 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 6 5.867 1.802 0.760 0.825 0.800 0.800 CB 0.780 6 residues pruned to eliminate duplicates Z: 17 6.956 1.596 0.489 0.245 0.875 0.375 N 1.122 Z: 12 10.788 1.619 0.606 0.794 0.909 0.727 CB 1.063 18 residues pruned to eliminate duplicates Z: 10 8.718 1.827 0.404 0.709 0.889 0.444 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 7.293 1.950 0.485 0.480 0.778 0.333 CB 1.102 10 residues pruned to eliminate duplicates Z: 9 2.729 1.690 0.197 0.294 0.625 0.250 CB 0.961 9 residues pruned to eliminate duplicates Z: 11 7.485 1.882 0.243 0.459 0.700 0.500 N 1.508 11 residues pruned to eliminate duplicates Z: 12 8.699 1.817 0.539 0.523 0.727 0.455 CB 1.260 12 residues pruned to eliminate duplicates Z: 12 12.683 1.913 0.433 0.787 0.909 0.636 N 1.192 12 residues pruned to eliminate duplicates Z: 14 12.684 1.917 0.553 0.823 0.846 0.692 CB 1.056 14 residues pruned to eliminate duplicates Z: 17 10.419 1.805 0.549 0.608 0.812 0.562 N 1.034 17 residues pruned to eliminate duplicates Z: 12 9.225 1.835 0.641 0.671 0.818 0.636 N 0.964 12 residues pruned to eliminate duplicates Z: 8 3.806 1.664 0.211 0.446 0.714 0.429 N 1.056 8 residues pruned to eliminate duplicates Z: 7 9.538 1.834 0.418 0.697 1.000 0.500 CB 1.250 7 residues pruned to eliminate duplicates Z: 6 9.817 2.059 0.014 0.814 1.000 0.600 CB 1.600 5 residues pruned to eliminate duplicates Z: 13 12.351 1.897 0.553 0.789 0.750 0.500 CB 1.252 13 residues pruned to eliminate duplicates Z: 10 3.145 1.717 0.577 0.176 0.556 0.333 N 1.031 9 residues pruned to eliminate duplicates Z: 12 12.344 1.928 0.531 0.775 0.909 0.909 CB 1.088 13 residues pruned to eliminate duplicates Z: 9 11.183 2.081 0.338 0.839 1.000 1.000 CB 1.060 9 residues pruned to eliminate duplicates Z: 10 9.811 1.924 0.436 0.645 0.889 0.556 CB 1.163 10 residues pruned to eliminate duplicates Z: 13 6.834 1.958 0.381 0.547 0.833 0.500 CB 0.836 13 residues pruned to eliminate duplicates Z: 11 6.540 1.637 0.552 0.472 0.800 0.400 CB 1.047 11 residues pruned to eliminate duplicates Z: 10 11.834 1.850 0.885 0.493 0.889 0.444 N 1.281 10 residues pruned to eliminate duplicates Z: 12 7.311 1.750 0.688 0.320 0.727 0.545 CB 1.252 8 residues pruned to eliminate duplicates Z: 6 2.637 1.876 0.439 0.728 1.000 0.800 CB 0.356 6 residues pruned to eliminate duplicates 7 1.982 1.392 0.120 0.361 0.833 0.500 O 0.723 ? Z: 7 4.071 1.649 0.075 0.538 0.667 0.333 CB 1.355 5 residues pruned to eliminate duplicates Z: 9 5.735 1.650 0.545 0.600 0.625 0.625 CB 1.157 8 residues pruned to eliminate duplicates Z: 8 5.320 1.654 0.567 0.805 0.429 0.143 CB 1.387 8 residues pruned to eliminate duplicates Z: 8 5.647 1.895 0.237 0.462 0.714 0.571 CB 1.325 Z: 8 9.482 1.757 1.016 0.837 0.714 0.571 N 1.059 17 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 12 E: 6 F: 6 G: 8 H: 10 I: 23 J: 8 CC for partial structure against native data = 13.12 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.471, Connect. = 0.564 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.606 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.643 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.655 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.662 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.668 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.672 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.675 for dens.mod. cycle 8 = 0.300, Contrast = 0.545, Connect. = 0.679 for dens.mod. cycle 9 = 0.300, Contrast = 0.543, Connect. = 0.681 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1515 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.128 1.894 0.907 0.752 0.833 0.333 N 1.097 B: 10 10.567 2.096 0.309 0.779 0.889 0.778 CB 1.129 C: 9 17.933 2.112 0.412 0.894 1.000 0.625 CB 1.525 D: 6 2.638 1.346 0.399 0.382 0.800 0.600 CB 0.888 E: 10 9.497 1.935 0.343 0.768 1.000 0.667 CB 0.961 F: 6 6.670 1.995 0.209 0.787 1.000 0.800 CB 0.961 G: 6 4.029 2.192 -0.193 0.641 1.000 0.800 CB 0.892 6 0.741 1.496 0.083 0.255 0.400 0.400 N 0.677 ? H: 6 4.051 1.707 0.075 0.740 1.000 0.800 CB 0.796 6 residues pruned to eliminate duplicates I: 13 5.999 1.639 0.644 0.356 0.750 0.417 N 1.001 J: 8 9.037 1.720 0.503 0.828 1.000 0.857 CB 0.995 4 residues pruned to eliminate duplicates K: 11 11.989 1.896 0.359 0.899 1.000 0.800 CB 1.052 9 residues pruned to eliminate duplicates L: 9 2.635 1.629 0.453 0.187 0.625 0.375 CB 0.916 M: 8 3.931 1.369 0.266 0.548 0.857 0.571 CB 0.955 7 1.663 1.718 -0.166 0.333 0.667 0.500 N 0.853 ? 6 1.043 1.281 0.708 0.308 0.400 0.400 CB 0.659 ? N: 6 5.436 1.881 0.149 0.717 1.000 0.600 CB 0.924 O: 8 5.642 1.475 0.698 0.408 0.857 0.571 CB 1.094 P: 6 3.088 1.574 0.663 0.285 0.800 0.400 CB 0.840 Q: 9 5.827 1.555 0.734 0.272 1.000 0.250 CB 0.989 R: 8 3.113 1.444 0.294 0.324 0.714 0.286 O 1.070 S: 8 2.341 1.453 0.203 0.440 0.857 0.571 CB 0.628 T: 9 4.014 1.519 0.206 0.531 0.750 0.750 N 1.002 9 residues pruned to eliminate duplicates 6 1.299 1.035 0.711 0.298 0.600 0.600 C 0.685 ? U: 6 3.438 1.227 0.664 0.548 0.800 0.600 N 0.899 V: 7 4.088 1.561 0.502 0.383 0.667 0.667 CB 1.208 6 1.455 1.129 0.216 0.453 0.800 0.600 N 0.621 ? W: 8 4.687 1.556 0.887 0.468 0.714 0.429 N 0.873 X: 12 7.886 1.725 0.458 0.609 0.909 0.455 O 0.938 12 residues pruned to eliminate duplicates Y: 6 2.318 1.402 0.419 0.810 0.800 0.800 CB 0.497 Z: 8 2.187 1.626 0.442 0.624 0.714 0.571 CB 0.439 Z: 13 4.766 1.704 0.195 0.442 0.833 0.500 CB 0.861 11 residues pruned to eliminate duplicates Z: 6 2.272 1.352 0.208 0.291 0.800 0.400 O 0.983 Z: 6 4.752 1.652 0.185 0.695 1.000 0.600 CB 0.909 Z: 7 2.382 1.728 0.345 0.586 0.667 0.667 CB 0.578 Z: 10 2.854 1.579 0.522 0.208 0.778 0.556 CB 0.718 Z: 7 2.218 1.331 0.131 0.371 0.833 0.167 N 0.829 Z: 6 2.942 1.390 0.656 0.425 0.600 0.400 N 1.030 Using tripeptides from previous cycle as seeds Z: 6 2.597 2.018 -0.254 0.342 0.800 0.400 CB 1.146 6 residues pruned to eliminate duplicates Z: 8 6.519 1.799 0.356 0.583 0.857 0.714 CB 1.088 6 residues pruned to eliminate duplicates Z: 6 2.989 1.315 0.621 0.451 0.800 0.600 N 0.824 Z: 12 10.824 1.985 0.011 0.839 1.000 0.727 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 11.343 2.054 0.179 0.777 1.000 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 12 7.867 1.931 -0.097 0.825 1.000 0.727 CB 1.027 12 residues pruned to eliminate duplicates Z: 8 5.168 1.912 0.227 0.502 0.714 0.714 N 1.163 Z: 11 12.811 1.990 0.589 0.760 0.900 0.700 CB 1.130 11 residues pruned to eliminate duplicates Z: 12 10.925 1.973 0.264 0.796 0.818 0.818 CB 1.246 19 residues pruned to eliminate duplicates Z: 12 12.455 1.862 0.355 0.862 1.000 0.909 CB 1.093 13 residues pruned to eliminate duplicates Z: 9 10.471 1.945 0.183 0.844 1.000 0.750 CB 1.197 9 residues pruned to eliminate duplicates 6 1.283 1.595 0.557 0.102 0.400 0.000 CB 0.959 ? Z: 8 2.105 1.598 0.434 0.111 0.571 0.143 CB 0.995 Z: 6 8.435 1.696 0.590 0.793 1.000 0.400 N 1.082 Z: 6 9.497 1.714 0.692 0.746 1.000 0.400 O 1.175 6 residues pruned to eliminate duplicates Z: 6 4.036 1.279 0.399 0.441 1.000 0.800 N 1.071 Z: 9 5.139 1.693 0.361 0.623 0.875 0.625 CB 0.802 5 residues pruned to eliminate duplicates Z: 6 3.792 1.889 0.356 0.698 1.000 0.600 CB 0.553 6 residues pruned to eliminate duplicates Z: 8 5.474 1.743 0.441 0.448 0.857 0.429 CB 1.014 10 residues pruned to eliminate duplicates Z: 7 5.285 1.796 0.263 0.681 1.000 0.833 CB 0.805 8 residues pruned to eliminate duplicates Z: 7 7.060 1.686 0.219 0.557 1.000 0.667 O 1.326 Z: 8 6.761 1.561 0.495 0.547 1.000 0.571 O 1.046 8 residues pruned to eliminate duplicates Z: 9 3.556 1.487 0.184 0.743 1.000 0.625 CB 0.575 9 residues pruned to eliminate duplicates Z: 10 4.683 1.601 0.233 0.371 0.778 0.444 N 1.167 10 residues pruned to eliminate duplicates Z: 10 6.164 1.675 0.175 0.476 0.889 0.444 CB 1.203 9 residues pruned to eliminate duplicates Z: 15 15.990 1.818 0.580 0.815 0.929 0.786 CB 1.218 13 residues pruned to eliminate duplicates Z: 15 11.641 1.767 0.591 0.751 0.929 0.786 CB 0.953 15 residues pruned to eliminate duplicates Z: 11 7.661 1.755 0.594 0.631 0.700 0.700 CB 1.094 11 residues pruned to eliminate duplicates Z: 14 6.668 1.637 0.731 0.394 0.692 0.308 CB 1.055 14 residues pruned to eliminate duplicates Z: 7 5.891 1.776 0.497 0.565 0.667 0.500 N 1.274 Z: 8 12.816 2.078 0.411 0.735 0.857 0.571 O 1.562 15 residues pruned to eliminate duplicates Z: 9 9.321 1.843 0.895 0.487 0.875 0.250 CB 1.093 9 residues pruned to eliminate duplicates Z: 17 9.236 1.808 0.774 0.436 0.750 0.562 CB 1.025 17 residues pruned to eliminate duplicates Z: 11 12.627 2.080 0.308 0.684 0.900 0.600 CB 1.378 11 residues pruned to eliminate duplicates Z: 13 14.526 1.935 0.775 0.785 0.833 0.667 CB 1.140 13 residues pruned to eliminate duplicates Z: 9 2.815 1.754 0.147 0.369 0.500 0.500 O 1.138 9 residues pruned to eliminate duplicates Z: 12 4.482 1.597 0.853 0.438 0.636 0.273 N 0.765 10 residues pruned to eliminate duplicates Z: 10 19.118 1.939 0.966 0.893 1.000 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 11 16.144 1.917 0.555 0.876 1.000 0.700 CB 1.245 10 residues pruned to eliminate duplicates Z: 6 2.233 1.429 1.098 0.542 0.400 0.400 CB 0.799 Z: 7 18.370 1.847 0.986 0.785 1.000 0.500 CA 1.591 12 residues pruned to eliminate duplicates Z: 8 10.160 1.838 0.893 0.732 0.714 0.571 CB 1.254 9 residues pruned to eliminate duplicates Z: 9 12.108 1.746 0.944 0.802 0.750 0.500 N 1.292 9 residues pruned to eliminate duplicates Z: 7 3.452 2.051 0.304 0.377 0.500 0.500 CB 1.202 7 residues pruned to eliminate duplicates Z: 9 6.168 1.816 0.609 0.544 0.625 0.125 N 1.144 9 residues pruned to eliminate duplicates 74 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 11 D: 6 E: 6 F: 9 G: 21 H: 7 CC for partial structure against native data = 10.05 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.485, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.565, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.659 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.546, Connect. = 0.677 for dens.mod. cycle 9 = 0.300, Contrast = 0.545, Connect. = 0.679 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 614 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.661 1.867 0.729 0.291 1.000 0.400 CB 1.166 B: 6 9.073 1.925 0.799 0.806 1.000 0.800 CB 0.897 C: 11 9.844 1.797 0.318 0.803 0.900 0.800 CB 1.121 D: 6 6.180 1.849 0.291 0.771 0.800 0.600 N 1.139 E: 11 6.185 1.715 0.561 0.351 0.800 0.500 N 1.072 F: 9 9.015 1.724 0.299 0.739 1.000 0.625 CB 1.148 G: 6 5.847 1.816 0.892 0.471 0.600 0.400 N 1.306 H: 9 7.473 1.898 0.124 0.897 1.000 1.000 CB 0.886 6 residues pruned to eliminate duplicates I: 10 4.382 1.618 0.775 0.224 0.556 0.333 CB 1.265 J: 9 4.793 1.494 0.515 0.405 0.875 0.750 CB 0.945 K: 7 5.093 1.819 0.143 0.635 1.000 0.667 CB 0.881 L: 6 4.379 1.679 0.224 0.481 1.000 0.800 CB 0.972 M: 6 4.636 1.611 0.931 0.424 0.600 0.400 N 1.202 N: 7 2.780 1.826 0.782 0.352 0.500 0.333 CB 0.819 O: 11 4.894 1.909 0.769 0.199 0.600 0.400 CB 1.093 P: 7 3.847 1.624 -0.192 0.744 1.000 0.833 CB 0.961 Q: 11 6.918 1.709 0.306 0.808 0.900 0.600 CB 0.833 R: 7 4.174 1.525 0.016 0.615 0.833 0.667 N 1.184 S: 6 2.401 1.391 0.374 0.391 0.600 0.600 CB 1.051 T: 6 2.333 1.853 -0.326 0.508 0.800 0.600 CB 1.037 U: 9 2.609 1.273 0.479 0.344 0.625 0.375 N 0.928 6 1.140 1.638 -0.541 0.276 1.000 0.400 N 0.873 ? V: 6 5.826 1.578 0.632 0.478 0.800 0.800 CB 1.293 5 residues pruned to eliminate duplicates W: 7 2.971 1.378 0.399 0.507 0.667 0.500 N 0.937 X: 6 3.193 1.393 0.525 0.422 0.800 0.600 CA 0.911 Y: 7 3.906 1.640 -0.146 0.698 0.833 0.333 CB 1.141 Z: 9 3.108 1.378 0.198 0.434 0.750 0.375 CB 0.950 Z: 6 2.812 1.274 0.275 0.640 0.800 0.800 O 0.848 Z: 7 3.878 1.660 0.428 0.521 0.833 0.667 CB 0.785 7 residues pruned to eliminate duplicates 6 1.789 1.628 0.611 0.100 0.800 0.200 CB 0.635 ? Z: 6 4.159 1.922 0.185 0.141 1.000 0.400 CB 1.273 Z: 14 6.041 1.581 0.462 0.350 0.846 0.462 CB 1.008 Z: 7 5.330 1.370 0.908 0.393 0.833 0.667 O 1.119 Using tripeptides from previous cycle as seeds Z: 6 7.096 1.955 0.385 0.452 0.800 0.800 N 1.539 5 residues pruned to eliminate duplicates Z: 6 5.210 1.633 0.366 0.532 1.000 0.800 CB 1.012 Z: 10 9.672 1.986 0.211 0.899 1.000 0.889 CB 0.958 15 residues pruned to eliminate duplicates Z: 10 10.227 2.020 0.219 0.921 1.000 1.000 CB 0.974 10 residues pruned to eliminate duplicates Z: 12 9.192 1.891 0.540 0.686 0.909 0.636 CB 0.883 Z: 12 8.653 1.785 0.287 0.810 0.909 0.727 CB 0.954 24 residues pruned to eliminate duplicates Z: 7 5.372 2.061 -0.049 0.891 1.000 1.000 CB 0.805 7 residues pruned to eliminate duplicates Z: 6 4.541 2.071 0.195 0.850 1.000 0.800 CB 0.608 6 residues pruned to eliminate duplicates Z: 10 9.285 1.947 0.314 0.858 1.000 0.667 CB 0.891 10 residues pruned to eliminate duplicates Z: 10 4.671 1.522 0.432 0.448 0.778 0.556 N 0.970 Z: 6 9.379 1.879 0.340 0.629 1.000 0.400 O 1.475 10 residues pruned to eliminate duplicates Z: 8 3.713 1.279 0.341 0.406 0.857 0.571 CB 1.054 Z: 9 7.048 1.688 0.386 0.728 1.000 0.625 CB 0.867 7 residues pruned to eliminate duplicates Z: 10 6.606 1.634 0.377 0.637 1.000 0.444 CB 0.861 9 residues pruned to eliminate duplicates Z: 7 4.487 1.818 0.159 0.570 0.833 0.333 CB 0.975 7 residues pruned to eliminate duplicates Z: 7 5.966 1.846 -0.087 0.559 1.000 0.667 CB 1.363 7 residues pruned to eliminate duplicates Z: 10 6.566 1.590 0.295 0.649 1.000 0.444 CB 0.925 10 residues pruned to eliminate duplicates Z: 9 6.753 1.699 0.246 0.682 1.000 0.750 CB 0.954 9 residues pruned to eliminate duplicates Z: 6 2.364 1.501 0.099 0.256 0.800 0.200 CB 1.060 Z: 6 3.640 1.696 -0.258 0.603 1.000 0.600 O 1.173 5 residues pruned to eliminate duplicates Z: 7 3.321 1.747 0.014 0.832 1.000 0.667 CB 0.575 8 residues pruned to eliminate duplicates Z: 8 4.506 1.692 0.221 0.838 1.000 0.714 CB 0.616 8 residues pruned to eliminate duplicates Z: 8 2.900 1.740 0.214 0.841 1.000 0.857 CB 0.387 8 residues pruned to eliminate duplicates Z: 10 5.700 1.710 0.395 0.302 0.667 0.333 CB 1.491 10 residues pruned to eliminate duplicates Z: 10 10.204 1.811 0.234 0.641 0.889 0.889 CB 1.500 10 residues pruned to eliminate duplicates Z: 13 9.256 1.715 0.922 0.458 0.750 0.333 CB 1.129 10 residues pruned to eliminate duplicates Z: 10 9.998 1.700 0.279 0.737 0.889 0.667 CB 1.395 10 residues pruned to eliminate duplicates Z: 8 8.832 1.785 0.750 0.644 0.857 0.429 CB 1.090 8 residues pruned to eliminate duplicates Z: 10 6.264 1.706 0.940 0.277 0.667 0.444 N 1.218 10 residues pruned to eliminate duplicates Z: 6 5.576 2.014 0.440 0.448 0.800 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 8 12.144 2.006 0.454 0.644 0.857 0.714 N 1.605 9 residues pruned to eliminate duplicates Z: 14 11.039 1.804 0.233 0.826 0.923 0.769 CB 1.124 10 residues pruned to eliminate duplicates Z: 9 9.941 1.964 0.242 0.800 1.000 0.750 CB 1.107 9 residues pruned to eliminate duplicates Z: 6 4.895 1.747 0.123 0.736 1.000 0.800 O 0.903 Z: 6 8.706 1.813 0.281 0.797 1.000 0.600 CA 1.292 6 residues pruned to eliminate duplicates Z: 6 9.481 1.779 0.513 0.783 1.000 0.800 CB 1.228 6 residues pruned to eliminate duplicates Z: 7 14.183 1.911 0.530 0.854 1.000 0.833 N 1.464 6 residues pruned to eliminate duplicates Z: 8 17.518 1.771 1.158 0.873 1.000 0.571 CB 1.262 7 residues pruned to eliminate duplicates Z: 10 11.066 1.613 1.099 0.794 0.778 0.444 CB 1.083 9 residues pruned to eliminate duplicates Z: 8 8.379 1.657 0.486 0.744 0.857 0.143 CB 1.206 8 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 6 D: 12 E: 6 F: 7 G: 10 H: 12 I: 6 J: 9 CC for partial structure against native data = 10.44 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.485, Connect. = 0.569 for dens.mod. cycle 1 = 0.300, Contrast = 0.556, Connect. = 0.602 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.652 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.675 for dens.mod. cycle 8 = 0.300, Contrast = 0.546, Connect. = 0.678 for dens.mod. cycle 9 = 0.300, Contrast = 0.544, Connect. = 0.680 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1513 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.036 1.765 0.231 0.908 1.000 1.000 CB 0.813 B: 7 10.330 1.998 0.531 0.892 1.000 0.667 CB 0.990 6 residues pruned to eliminate duplicates C: 13 10.672 1.768 0.526 0.810 0.833 0.417 CB 1.046 D: 7 12.867 1.892 0.667 0.764 1.000 0.667 CB 1.318 7 residues pruned to eliminate duplicates E: 6 2.124 1.559 0.798 0.100 0.600 0.200 CA 0.941 F: 10 4.838 1.608 0.626 0.349 0.667 0.556 N 1.091 G: 8 3.127 1.491 0.066 0.299 0.857 0.571 CB 1.086 H: 10 8.526 1.650 0.302 0.841 0.889 0.556 CB 1.110 10 residues pruned to eliminate duplicates I: 7 3.501 1.285 0.182 0.528 1.000 0.500 N 0.915 7 1.908 1.523 0.796 0.247 0.500 0.333 CB 0.763 ? J: 6 2.291 1.376 0.085 0.396 0.800 0.600 O 0.957 K: 6 6.248 1.769 -0.128 0.787 1.000 0.600 N 1.408 L: 10 4.514 1.416 0.340 0.419 1.000 0.444 CB 0.863 M: 6 5.834 1.719 0.058 0.571 1.000 0.600 O 1.339 6 residues pruned to eliminate duplicates 6 1.463 1.203 0.127 0.297 0.800 0.400 N 0.757 ? N: 8 8.765 1.631 0.380 0.892 1.000 0.857 CB 1.057 7 residues pruned to eliminate duplicates O: 7 5.330 1.551 0.534 0.684 0.833 0.667 CB 0.927 6 1.999 1.417 0.209 0.360 0.800 0.400 N 0.759 ? P: 6 4.050 1.472 0.194 0.314 1.000 0.800 CB 1.266 Q: 9 4.786 1.831 0.379 0.223 0.625 0.500 CB 1.483 R: 6 2.881 1.325 0.235 0.405 0.800 0.200 N 1.087 S: 6 3.139 1.404 0.449 0.479 0.800 0.800 N 0.881 T: 7 3.665 1.788 -0.159 0.786 0.667 0.667 O 1.160 Using tripeptides from previous cycle as seeds 7 1.485 1.614 0.231 0.243 0.500 0.500 CB 0.821 ? 6 1.628 1.723 0.392 0.296 0.400 0.400 CB 0.953 ? U: 6 2.583 1.757 0.157 0.287 0.600 0.600 N 1.204 6 1.917 1.342 0.336 0.182 0.800 0.200 CB 0.877 ? V: 12 9.657 1.822 0.185 0.871 1.000 1.000 CB 0.984 12 residues pruned to eliminate duplicates W: 10 11.254 2.032 0.146 0.672 0.889 0.556 N 1.546 8 residues pruned to eliminate duplicates X: 6 13.593 2.086 0.374 0.847 1.000 1.000 CB 1.576 14 residues pruned to eliminate duplicates Y: 10 11.482 1.963 0.150 0.908 1.000 1.000 CB 1.204 13 residues pruned to eliminate duplicates Z: 9 8.497 1.967 0.004 0.857 1.000 0.875 CB 1.121 9 residues pruned to eliminate duplicates Z: 7 9.117 2.153 0.010 0.854 1.000 0.833 CB 1.265 9 residues pruned to eliminate duplicates Z: 8 11.395 1.981 0.297 0.855 1.000 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 8 9.788 2.134 0.262 0.859 0.857 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 6 11.711 1.924 0.572 0.814 1.000 0.600 N 1.317 Z: 7 5.477 1.697 0.790 0.718 1.000 0.333 N 0.605 7 residues pruned to eliminate duplicates Z: 6 5.406 1.904 0.657 0.412 0.800 0.200 CB 1.050 6 residues pruned to eliminate duplicates Z: 6 2.884 1.545 0.180 0.461 0.800 0.800 CB 0.920 Z: 8 6.240 1.797 0.241 0.627 0.857 0.143 CB 1.095 Z: 6 3.290 1.937 -0.034 0.607 0.800 0.200 CB 0.888 Z: 7 2.857 1.686 0.174 0.578 1.000 0.500 CB 0.546 7 residues pruned to eliminate duplicates Z: 7 4.443 1.876 -0.102 0.712 1.000 0.833 CB 0.889 6 residues pruned to eliminate duplicates Z: 10 7.108 1.658 0.162 0.770 1.000 0.556 CB 0.968 15 residues pruned to eliminate duplicates Z: 7 5.154 1.702 0.085 0.755 1.000 1.000 CB 0.908 Z: 6 5.644 1.799 -0.016 0.712 1.000 0.600 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 3.298 1.922 -0.195 0.704 1.000 0.800 CB 0.791 6 residues pruned to eliminate duplicates Z: 12 4.510 1.769 0.551 0.299 0.727 0.455 CB 0.854 7 residues pruned to eliminate duplicates Z: 9 9.150 1.549 0.309 0.832 1.000 0.625 O 1.198 8 residues pruned to eliminate duplicates Z: 10 8.946 1.547 0.263 0.855 1.000 0.778 O 1.126 10 residues pruned to eliminate duplicates Z: 9 7.298 1.623 0.543 0.515 0.875 0.625 N 1.160 9 residues pruned to eliminate duplicates Z: 7 6.244 1.638 0.566 0.559 0.833 0.667 O 1.127 7 residues pruned to eliminate duplicates Z: 9 8.677 1.698 0.408 0.535 0.875 0.500 N 1.416 9 residues pruned to eliminate duplicates Z: 9 7.488 1.743 0.641 0.435 0.750 0.250 N 1.319 9 residues pruned to eliminate duplicates Z: 15 5.255 1.760 0.695 0.238 0.643 0.429 N 0.992 15 residues pruned to eliminate duplicates Z: 16 7.688 1.797 0.696 0.329 0.733 0.200 CB 1.072 15 residues pruned to eliminate duplicates Z: 9 10.365 1.647 0.893 0.818 0.875 0.375 CB 1.019 Z: 8 9.453 1.764 0.286 0.830 1.000 0.286 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 5.615 1.969 0.291 0.469 0.800 0.200 N 1.275 6 residues pruned to eliminate duplicates Z: 10 8.232 1.811 0.473 0.477 0.778 0.333 CB 1.354 10 residues pruned to eliminate duplicates Z: 7 5.355 1.591 0.366 0.402 0.833 0.500 N 1.337 7 residues pruned to eliminate duplicates Z: 9 9.203 1.592 0.690 0.863 0.875 0.500 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 6.036 1.623 0.472 0.691 0.800 0.400 N 1.186 6 residues pruned to eliminate duplicates 78 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 6 E: 9 F: 6 G: 10 H: 16 I: 10 CC for partial structure against native data = 10.11 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.488, Connect. = 0.567 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.636 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.546, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.541, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1533 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.968 1.938 0.789 0.783 0.833 0.667 CB 0.767 B: 7 9.536 1.997 0.875 0.850 0.833 0.667 CB 0.924 7 residues pruned to eliminate duplicates C: 8 7.149 2.005 0.037 0.650 1.000 0.571 CB 1.130 D: 6 2.954 1.337 0.762 0.495 0.800 0.400 CB 0.704 E: 10 4.638 1.612 0.223 0.458 0.889 0.333 O 0.921 9 residues pruned to eliminate duplicates F: 6 5.104 1.792 0.130 0.807 0.800 0.800 N 1.078 G: 6 3.581 1.393 0.601 0.547 0.800 0.600 CB 0.858 H: 6 3.406 1.747 0.344 0.344 1.000 0.600 N 0.769 I: 6 2.590 1.632 0.065 0.299 1.000 1.000 CB 0.834 J: 9 2.780 1.533 0.631 0.201 0.500 0.125 O 1.122 K: 6 6.846 1.498 0.532 0.814 1.000 1.000 N 1.015 L: 6 6.268 1.127 0.991 0.823 1.000 0.400 O 0.944 M: 6 4.934 1.332 0.736 0.446 1.000 0.600 CB 1.008 N: 10 8.028 1.558 0.544 0.774 0.778 0.667 CB 1.123 O: 6 2.895 1.481 0.702 0.287 0.800 0.800 CB 0.815 6 1.085 0.992 0.647 0.659 1.000 0.800 O 0.256 ? P: 10 8.102 1.436 0.645 0.714 0.889 0.778 CB 1.060 9 residues pruned to eliminate duplicates Q: 8 10.454 2.163 0.183 0.755 1.000 0.714 CB 1.230 R: 6 2.595 1.358 0.331 0.296 0.800 0.400 CB 1.008 Using tripeptides from previous cycle as seeds S: 9 10.426 2.101 0.018 0.923 1.000 1.000 CB 1.211 8 residues pruned to eliminate duplicates T: 6 7.173 2.168 0.009 0.867 1.000 1.000 CB 1.073 6 residues pruned to eliminate duplicates U: 9 8.494 2.073 0.488 0.602 0.625 0.500 CB 1.413 8 residues pruned to eliminate duplicates V: 10 9.639 2.093 0.045 0.873 0.889 0.889 CB 1.204 10 residues pruned to eliminate duplicates W: 11 12.015 2.045 0.292 0.835 1.000 0.700 CB 1.077 11 residues pruned to eliminate duplicates X: 11 9.428 1.999 0.195 0.783 1.000 0.700 CB 0.973 10 residues pruned to eliminate duplicates Y: 10 11.276 2.133 0.166 0.896 1.000 0.889 CB 1.082 11 residues pruned to eliminate duplicates Z: 6 9.906 1.888 0.258 0.797 1.000 0.600 CB 1.438 Z: 7 9.036 1.703 0.342 0.813 1.000 0.667 CB 1.229 6 residues pruned to eliminate duplicates Z: 6 11.377 1.920 0.569 0.864 1.000 0.800 CB 1.239 7 residues pruned to eliminate duplicates Z: 6 8.356 2.214 0.162 0.687 1.000 0.400 CB 1.223 6 residues pruned to eliminate duplicates Z: 6 6.074 1.890 0.161 0.641 1.000 0.400 CB 1.085 5 residues pruned to eliminate duplicates Z: 7 6.208 2.059 -0.146 0.720 1.000 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 10 6.354 1.892 -0.009 0.547 0.889 0.444 CB 1.214 9 residues pruned to eliminate duplicates Z: 8 5.673 2.042 -0.083 0.665 0.857 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 12 4.317 1.600 0.534 0.244 0.818 0.273 N 0.872 12 residues pruned to eliminate duplicates Z: 8 5.149 1.571 0.373 0.561 0.857 0.714 N 0.992 8 residues pruned to eliminate duplicates Z: 9 4.722 1.532 0.642 0.606 0.750 0.375 N 0.800 9 residues pruned to eliminate duplicates Z: 6 4.315 1.767 0.389 0.481 0.600 0.400 O 1.336 6 residues pruned to eliminate duplicates Z: 9 3.189 1.600 0.234 0.402 0.500 0.250 N 1.267 9 residues pruned to eliminate duplicates Z: 6 3.173 1.501 0.510 0.571 0.600 0.200 CB 0.974 Z: 10 6.233 1.474 0.648 0.693 0.667 0.556 N 1.076 16 residues pruned to eliminate duplicates Z: 8 5.494 1.589 0.442 0.694 0.714 0.429 O 1.062 8 residues pruned to eliminate duplicates Z: 6 3.920 1.609 0.676 0.488 0.600 0.600 CB 1.096 Z: 9 12.589 1.722 0.954 0.797 0.875 0.875 CB 1.166 6 residues pruned to eliminate duplicates Z: 10 10.478 1.647 0.927 0.770 0.778 0.556 CB 1.114 9 residues pruned to eliminate duplicates Z: 9 7.408 1.607 0.940 0.809 0.750 0.625 N 0.856 Z: 8 7.053 1.678 0.636 0.834 0.857 0.571 CB 0.849 9 residues pruned to eliminate duplicates Z: 6 5.673 1.485 0.540 0.819 1.000 0.400 N 0.841 6 residues pruned to eliminate duplicates Z: 9 7.380 1.764 0.655 0.831 0.750 0.375 N 0.896 8 residues pruned to eliminate duplicates 52 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 10 E: 11 F: 9 CC for partial structure against native data = 9.64 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.504, Connect. = 0.555 for dens.mod. cycle 1 = 0.300, Contrast = 0.575, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.636 for dens.mod. cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.544, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.677 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1551 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 10.150 2.124 0.002 0.876 1.000 1.000 CB 1.156 B: 6 5.671 1.986 0.344 0.281 0.800 0.600 CB 1.521 C: 7 9.654 2.208 0.139 0.840 1.000 0.833 CB 1.169 8 residues pruned to eliminate duplicates D: 8 4.527 1.644 0.422 0.254 0.857 0.429 N 1.133 E: 10 3.392 1.643 0.278 0.469 0.778 0.444 CB 0.714 F: 9 10.355 2.098 0.009 0.793 1.000 0.375 CB 1.337 9 residues pruned to eliminate duplicates G: 11 5.406 1.399 0.749 0.564 0.800 0.300 CB 0.821 H: 6 7.637 2.020 -0.020 0.808 1.000 0.800 CB 1.320 I: 6 6.730 1.840 0.583 0.532 0.800 0.400 CB 1.252 6 residues pruned to eliminate duplicates J: 6 9.337 1.852 0.338 0.737 1.000 0.600 N 1.361 K: 7 5.484 1.767 0.167 0.402 1.000 0.667 CB 1.204 L: 6 5.095 1.934 0.118 0.328 0.800 0.400 N 1.592 M: 9 8.609 2.163 0.285 0.824 1.000 0.750 CB 0.827 N: 8 5.962 1.929 -0.014 0.829 1.000 0.714 CB 0.891 7 residues pruned to eliminate duplicates O: 6 6.044 1.874 0.560 0.374 0.800 0.400 CB 1.322 P: 12 4.913 1.814 0.357 0.371 0.545 0.364 CB 1.267 12 residues pruned to eliminate duplicates Q: 7 5.013 1.847 0.054 0.763 0.833 0.500 N 0.998 6 residues pruned to eliminate duplicates 6 1.699 1.206 0.752 0.474 0.600 0.400 CB 0.616 ? R: 6 6.720 2.422 0.567 0.544 0.600 0.400 N 1.264 6 residues pruned to eliminate duplicates S: 10 7.644 1.347 1.098 0.415 1.000 0.444 CA 0.986 T: 7 7.102 1.767 0.663 0.486 1.000 0.667 N 1.001 U: 7 3.410 1.780 -0.109 0.588 0.833 0.667 CB 0.968 V: 7 4.239 1.208 0.418 0.533 1.000 0.667 N 0.978 7 1.645 1.359 0.470 0.242 0.500 0.333 CB 0.906 ? W: 8 8.372 1.755 0.828 0.482 0.857 0.571 N 1.172 7 residues pruned to eliminate duplicates X: 9 5.594 1.452 1.013 0.613 0.625 0.250 N 0.973 Y: 11 3.033 1.378 0.330 0.168 0.900 0.500 CB 0.870 Z: 7 5.855 1.569 0.720 0.376 0.833 0.500 CB 1.213 6 residues pruned to eliminate duplicates Z: 9 4.970 1.681 0.626 0.416 0.625 0.375 CB 1.122 Z: 6 3.919 1.288 0.458 0.407 1.000 0.400 N 1.029 Z: 6 2.192 1.347 0.406 0.303 0.600 0.600 O 1.074 Using tripeptides from previous cycle as seeds Z: 6 2.774 1.879 0.355 0.222 0.600 0.200 CB 1.125 6 residues pruned to eliminate duplicates Z: 6 2.327 1.834 0.270 0.189 0.600 0.200 CB 1.080 Z: 9 14.703 2.217 0.303 0.904 1.000 1.000 CB 1.282 10 residues pruned to eliminate duplicates Z: 8 7.877 2.201 0.153 0.779 1.000 1.000 CB 0.917 8 residues pruned to eliminate duplicates Z: 6 8.969 2.206 0.305 0.755 0.800 0.800 N 1.388 6 residues pruned to eliminate duplicates Z: 10 11.712 2.176 0.071 0.859 1.000 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 7.570 2.075 -0.155 0.705 1.000 0.700 CB 1.133 11 residues pruned to eliminate duplicates Z: 10 10.714 2.144 -0.017 0.810 1.000 1.000 CB 1.294 10 residues pruned to eliminate duplicates Z: 11 9.261 1.946 -0.025 0.904 1.000 0.800 CB 1.100 11 residues pruned to eliminate duplicates Z: 9 11.034 2.121 0.304 0.827 0.750 0.375 N 1.417 9 residues pruned to eliminate duplicates Z: 16 5.777 1.838 0.441 0.289 0.867 0.333 CB 0.824 13 residues pruned to eliminate duplicates Z: 7 3.863 1.992 -0.259 0.606 1.000 0.333 CB 0.966 7 residues pruned to eliminate duplicates Z: 10 4.947 1.831 0.023 0.333 1.000 0.222 CB 1.058 10 residues pruned to eliminate duplicates Z: 6 3.465 2.185 0.102 0.713 0.800 0.400 CB 0.663 6 residues pruned to eliminate duplicates Z: 8 4.874 1.969 -0.081 0.674 0.857 0.429 CB 1.012 8 residues pruned to eliminate duplicates Z: 10 5.363 1.370 0.632 0.447 0.778 0.556 N 1.085 Z: 9 9.882 1.641 0.524 0.811 0.875 0.750 CB 1.218 21 residues pruned to eliminate duplicates Z: 10 11.438 1.654 0.564 0.784 0.778 0.556 CB 1.476 8 residues pruned to eliminate duplicates Z: 9 7.048 1.699 0.453 0.758 0.625 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 10 10.254 1.932 0.873 0.595 0.778 0.222 CB 1.109 17 residues pruned to eliminate duplicates Z: 7 8.163 1.964 0.595 0.759 0.833 0.167 CB 1.014 7 residues pruned to eliminate duplicates Z: 12 8.767 1.752 0.593 0.485 0.818 0.273 N 1.175 12 residues pruned to eliminate duplicates Z: 8 9.655 1.942 0.491 0.732 0.714 0.429 CB 1.432 8 residues pruned to eliminate duplicates Z: 9 11.661 1.893 0.416 0.786 0.875 0.625 CB 1.367 9 residues pruned to eliminate duplicates Z: 6 4.310 1.716 0.751 0.461 0.800 0.000 N 0.834 9 residues pruned to eliminate duplicates Z: 8 16.702 1.865 0.888 0.887 1.000 0.429 CB 1.293 21 residues pruned to eliminate duplicates Z: 8 10.253 1.920 0.482 0.831 0.857 0.429 CB 1.194 10 residues pruned to eliminate duplicates Z: 7 5.494 1.608 0.823 0.769 0.667 0.500 CB 0.904 7 residues pruned to eliminate duplicates Z: 10 6.005 2.038 0.438 0.326 0.667 0.444 N 1.241 6 residues pruned to eliminate duplicates 7 0.938 1.583 -0.033 0.581 0.500 0.333 N 0.463 ? Z: 6 3.050 1.708 0.564 0.835 0.600 0.200 N 0.638 6 residues pruned to eliminate duplicates 52 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 9 E: 12 F: 12 CC for partial structure against native data = 8.96 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.510, Connect. = 0.560 for dens.mod. cycle 1 = 0.300, Contrast = 0.582, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.546, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.542, Connect. = 0.676 for dens.mod. cycle 9 = 0.300, Contrast = 0.538, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1546 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 215 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.165 2.498 0.170 0.877 1.000 1.000 CB 1.237 B: 11 7.687 1.987 0.197 0.625 0.900 0.700 CB 1.008 11 residues pruned to eliminate duplicates C: 6 4.014 1.648 0.360 0.283 0.800 0.800 CB 1.278 D: 7 2.966 1.584 -0.031 0.204 1.000 0.500 N 1.121 6 residues pruned to eliminate duplicates E: 9 12.632 2.313 -0.086 0.913 1.000 1.000 CB 1.495 F: 9 4.654 1.656 0.948 0.307 0.625 0.250 CB 1.011 G: 10 12.144 2.238 -0.070 0.849 1.000 0.889 CB 1.443 9 residues pruned to eliminate duplicates H: 7 13.995 2.487 0.171 0.868 1.000 1.000 CB 1.435 7 residues pruned to eliminate duplicates 7 1.404 1.460 0.151 0.359 0.667 0.333 CB 0.595 ? I: 7 2.556 1.194 0.242 0.281 1.000 0.500 CB 0.902 J: 12 4.587 1.548 0.452 0.394 0.818 0.455 CB 0.841 K: 9 3.847 1.581 0.372 0.553 0.750 0.375 O 0.794 L: 6 4.591 1.761 0.214 0.425 0.800 0.400 CB 1.298 M: 8 20.114 2.535 0.326 0.776 1.000 0.714 CB 1.772 10 residues pruned to eliminate duplicates N: 7 6.771 1.670 0.919 0.667 0.667 0.333 N 1.108 O: 6 2.211 1.468 0.456 0.453 0.600 0.400 N 0.810 P: 7 2.515 1.433 0.630 0.507 0.500 0.500 CB 0.873 6 residues pruned to eliminate duplicates 8 1.983 1.396 0.715 0.206 0.714 0.571 N 0.621 ? Q: 13 5.945 1.581 0.370 0.237 0.917 0.417 CB 1.173 6 1.457 1.501 0.327 0.276 0.600 0.600 CB 0.702 ? 7 1.992 1.202 0.242 0.322 0.833 0.667 N 0.795 ? R: 7 2.427 1.665 0.214 0.331 0.667 0.500 CB 0.885 S: 6 2.536 1.499 0.344 0.290 0.600 0.200 CB 1.187 6 1.872 1.576 -0.002 0.298 0.800 0.600 CB 0.833 ? 6 1.567 1.147 0.181 0.298 0.800 0.800 O 0.811 ? T: 8 2.555 1.349 -0.109 0.372 1.000 0.571 N 0.922 Using tripeptides from previous cycle as seeds U: 11 12.645 2.145 0.191 0.786 0.900 0.800 CB 1.353 8 residues pruned to eliminate duplicates V: 9 11.245 2.317 -0.086 0.896 1.000 1.000 CB 1.345 9 residues pruned to eliminate duplicates W: 10 5.694 1.882 0.603 0.455 0.556 0.333 CB 1.186 10 residues pruned to eliminate duplicates X: 10 13.204 2.299 0.245 0.746 1.000 0.889 CB 1.234 12 residues pruned to eliminate duplicates Y: 10 12.700 2.286 -0.061 0.886 1.000 0.889 CB 1.422 10 residues pruned to eliminate duplicates Z: 9 11.932 2.385 0.230 0.702 1.000 0.875 CB 1.196 9 residues pruned to eliminate duplicates Z: 8 18.393 2.645 0.144 0.882 1.000 1.000 CB 1.662 8 residues pruned to eliminate duplicates Z: 11 12.876 1.687 0.415 0.777 0.900 0.500 O 1.484 21 residues pruned to eliminate duplicates Z: 12 11.381 1.601 0.541 0.727 0.818 0.545 O 1.386 11 residues pruned to eliminate duplicates Z: 11 12.267 1.688 0.541 0.821 0.800 0.400 O 1.411 11 residues pruned to eliminate duplicates Z: 9 16.469 1.823 0.564 0.801 1.000 0.500 CB 1.570 12 residues pruned to eliminate duplicates Z: 8 7.483 1.919 0.246 0.648 0.714 0.429 O 1.442 8 residues pruned to eliminate duplicates Z: 12 10.220 1.792 0.594 0.546 0.909 0.182 N 1.134 9 residues pruned to eliminate duplicates Z: 9 9.651 1.725 0.998 0.720 0.625 0.500 N 1.298 9 residues pruned to eliminate duplicates Z: 9 9.935 2.014 0.545 0.621 0.875 0.375 N 1.151 9 residues pruned to eliminate duplicates Z: 14 5.783 1.629 0.704 0.453 0.692 0.308 N 0.876 14 residues pruned to eliminate duplicates Z: 14 7.601 1.799 0.376 0.425 0.692 0.308 N 1.331 14 residues pruned to eliminate duplicates Z: 8 10.742 1.752 0.884 0.560 1.000 0.143 N 1.160 Z: 9 8.172 1.649 0.548 0.659 0.875 0.375 N 1.116 8 residues pruned to eliminate duplicates Z: 15 13.263 1.492 1.010 0.713 0.857 0.500 O 1.137 9 residues pruned to eliminate duplicates Z: 9 8.845 1.618 0.618 0.650 0.875 0.375 CA 1.188 9 residues pruned to eliminate duplicates Z: 7 2.880 1.860 0.456 0.463 0.500 0.333 N 0.901 7 residues pruned to eliminate duplicates Z: 6 3.037 2.077 0.055 0.335 0.600 0.400 N 1.236 6 residues pruned to eliminate duplicates Z: 10 3.826 1.938 0.239 0.246 0.778 0.333 CB 0.916 12 residues pruned to eliminate duplicates 62 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 8 E: 9 F: 12 G: 13 CC for partial structure against native data = 9.25 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.495, Connect. = 0.556 for dens.mod. cycle 1 = 0.300, Contrast = 0.576, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.566, Connect. = 0.661 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.668 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.673 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.677 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.539, Connect. = 0.681 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1545 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 219 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.635 2.537 0.067 0.848 1.000 0.667 CB 1.637 B: 8 10.916 2.550 0.054 0.725 0.857 0.714 CB 1.462 C: 8 19.554 2.538 0.304 0.869 1.000 1.000 CB 1.632 8 residues pruned to eliminate duplicates D: 7 8.677 2.546 0.055 0.801 1.000 0.667 CB 1.014 7 residues pruned to eliminate duplicates E: 10 11.151 2.212 -0.176 0.783 1.000 0.667 CB 1.589 10 residues pruned to eliminate duplicates F: 10 10.383 2.182 0.111 0.699 0.778 0.778 N 1.531 10 residues pruned to eliminate duplicates G: 7 4.686 1.741 0.050 0.640 0.667 0.667 N 1.378 H: 9 6.422 1.798 0.630 0.354 0.750 0.250 CB 1.209 6 1.801 1.558 0.315 0.296 0.400 0.400 C 1.234 ? I: 7 6.991 2.015 0.133 0.805 0.667 0.667 N 1.438 5 residues pruned to eliminate duplicates J: 7 9.423 1.818 0.513 0.590 1.000 0.333 CB 1.283 K: 7 2.504 1.507 -0.115 0.564 0.833 0.667 CB 0.865 L: 6 4.461 1.898 0.852 0.458 0.600 0.200 N 0.987 M: 6 2.923 1.316 0.242 0.315 1.000 0.400 CB 0.982 N: 8 4.739 1.679 0.234 0.499 0.714 0.429 CB 1.211 8 residues pruned to eliminate duplicates O: 6 5.163 1.365 0.735 0.598 1.000 0.400 N 0.888 P: 9 3.361 1.510 -0.001 0.337 0.750 0.250 CB 1.255 Q: 9 4.203 1.424 0.256 0.411 0.875 0.625 CB 1.043 R: 6 2.200 1.435 -0.243 0.622 1.000 1.000 CB 0.808 S: 7 3.171 1.245 0.442 0.638 0.833 0.667 N 0.761 T: 8 4.550 1.719 0.205 0.312 0.857 0.714 CB 1.193 U: 8 13.390 2.187 0.494 0.774 1.000 1.000 CB 1.216 8 residues pruned to eliminate duplicates V: 7 5.118 1.713 0.445 0.657 0.667 0.500 N 1.095 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds W: 8 2.586 1.708 -0.219 0.334 0.857 0.429 CB 1.025 X: 6 3.224 1.397 0.702 0.590 0.600 0.400 N 0.927 Y: 8 14.671 2.731 -0.148 0.900 1.000 1.000 CB 1.701 8 residues pruned to eliminate duplicates Z: 7 6.689 2.282 0.108 0.516 0.833 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 9 11.412 2.417 0.032 0.691 0.875 0.625 CB 1.552 9 residues pruned to eliminate duplicates Z: 6 13.043 2.824 0.238 0.684 1.000 0.800 CB 1.408 6 residues pruned to eliminate duplicates Z: 9 14.237 2.562 0.073 0.719 1.000 0.625 CB 1.502 9 residues pruned to eliminate duplicates Z: 8 12.787 2.589 0.114 0.818 0.857 0.857 CB 1.483 8 residues pruned to eliminate duplicates Z: 9 8.743 1.563 0.357 0.709 1.000 0.500 O 1.206 9 residues pruned to eliminate duplicates Z: 9 8.902 1.607 0.472 0.745 0.750 0.375 CA 1.425 9 residues pruned to eliminate duplicates Z: 9 9.385 1.702 0.482 0.817 0.750 0.625 CA 1.332 9 residues pruned to eliminate duplicates Z: 10 12.682 1.701 0.429 0.854 0.889 0.667 N 1.446 8 residues pruned to eliminate duplicates Z: 6 8.592 2.089 0.244 0.787 0.800 0.200 N 1.436 6 residues pruned to eliminate duplicates Z: 10 5.243 1.848 0.372 0.502 0.556 0.222 CB 1.237 10 residues pruned to eliminate duplicates Z: 14 7.246 1.669 0.437 0.462 0.846 0.462 N 1.029 14 residues pruned to eliminate duplicates Z: 9 8.121 1.864 0.533 0.673 0.875 0.375 N 0.979 9 residues pruned to eliminate duplicates Z: 10 11.224 1.788 0.852 0.692 0.778 0.444 N 1.218 10 residues pruned to eliminate duplicates Z: 10 9.052 1.849 0.478 0.602 0.889 0.444 CB 1.127 10 residues pruned to eliminate duplicates Z: 7 6.267 1.987 0.601 0.415 0.500 0.000 CB 1.757 Z: 8 11.767 1.984 0.568 0.859 0.857 0.143 CB 1.227 7 residues pruned to eliminate duplicates Z: 10 14.223 1.782 0.769 0.760 0.889 0.667 CB 1.343 8 residues pruned to eliminate duplicates Z: 7 13.447 2.009 0.566 0.769 0.833 0.500 CB 1.650 7 residues pruned to eliminate duplicates Z: 10 5.595 1.747 0.602 0.399 0.778 0.222 CB 0.953 68 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 9 D: 7 E: 8 F: 6 G: 11 H: 10 CC for partial structure against native data = 8.60 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.499, Connect. = 0.562 for dens.mod. cycle 1 = 0.300, Contrast = 0.574, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.537, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1557 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.503 2.267 -0.006 0.856 1.000 1.000 CB 1.300 B: 7 14.553 2.251 0.569 0.850 0.833 0.833 CB 1.495 8 residues pruned to eliminate duplicates C: 7 8.194 2.209 0.578 0.573 0.500 0.333 CB 1.789 D: 8 11.810 2.268 0.354 0.753 0.857 0.857 CB 1.354 E: 6 2.604 1.481 0.702 0.299 0.600 0.400 CB 0.963 6 residues pruned to eliminate duplicates F: 9 11.736 2.362 0.137 0.783 0.875 0.875 CB 1.376 8 residues pruned to eliminate duplicates G: 7 13.198 2.452 0.094 0.896 1.000 0.833 CB 1.439 8 residues pruned to eliminate duplicates H: 11 10.198 1.920 -0.008 0.830 1.000 0.800 N 1.273 10 residues pruned to eliminate duplicates I: 6 6.681 1.650 0.775 0.471 1.000 0.800 CB 1.051 J: 8 4.787 2.253 -0.321 0.909 1.000 1.000 CB 0.839 8 residues pruned to eliminate duplicates K: 6 9.614 1.776 0.365 0.764 1.000 0.600 N 1.403 L: 8 8.024 1.805 0.565 0.604 0.714 0.571 N 1.362 7 residues pruned to eliminate duplicates M: 6 4.017 1.678 0.633 0.568 0.600 0.600 CA 1.023 N: 8 7.508 1.448 0.816 0.699 0.857 0.714 CB 1.050 O: 6 3.505 1.261 0.501 0.521 0.800 0.400 CA 1.014 P: 10 5.354 1.455 0.515 0.561 0.778 0.444 CB 0.981 10 residues pruned to eliminate duplicates Q: 7 2.418 1.560 0.265 0.188 0.667 0.500 CB 1.091 R: 7 7.894 1.521 0.252 0.884 1.000 1.000 N 1.222 7 residues pruned to eliminate duplicates 6 0.547 1.151 -0.049 0.479 0.800 0.600 CB 0.285 ? 6 1.535 1.306 1.085 0.100 0.400 0.200 O 1.050 ? S: 7 2.744 1.189 0.290 0.487 0.833 0.500 N 0.889 Using tripeptides from previous cycle as seeds T: 9 10.240 2.237 -0.083 0.850 1.000 1.000 CB 1.307 9 residues pruned to eliminate duplicates U: 8 6.419 2.195 0.118 0.499 0.857 0.429 N 1.155 8 residues pruned to eliminate duplicates V: 8 6.358 2.180 -0.141 0.661 1.000 0.714 CB 1.106 7 residues pruned to eliminate duplicates W: 11 8.902 1.953 0.069 0.806 0.900 0.800 N 1.148 11 residues pruned to eliminate duplicates X: 10 11.090 2.117 -0.090 0.907 1.000 0.889 CB 1.364 10 residues pruned to eliminate duplicates Y: 9 9.793 2.166 0.148 0.643 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 7 2.459 1.605 0.271 0.306 0.500 0.167 CB 1.221 Z: 6 3.010 1.682 -0.045 0.100 1.000 0.000 CB 1.397 Z: 11 14.541 1.658 0.609 0.840 1.000 0.700 N 1.286 7 residues pruned to eliminate duplicates Z: 7 5.162 1.322 0.414 0.707 0.833 0.500 O 1.121 6 residues pruned to eliminate duplicates Z: 8 9.646 1.785 0.091 0.881 1.000 0.714 CA 1.357 8 residues pruned to eliminate duplicates Z: 9 4.903 1.942 -0.080 0.412 0.750 0.500 CB 1.419 9 residues pruned to eliminate duplicates Z: 11 8.809 1.815 0.453 0.506 0.700 0.100 CB 1.500 11 residues pruned to eliminate duplicates Z: 12 6.853 1.554 0.643 0.382 0.727 0.364 N 1.262 12 residues pruned to eliminate duplicates Z: 7 9.302 1.845 0.673 0.548 1.000 0.333 N 1.174 7 residues pruned to eliminate duplicates Z: 8 4.933 1.795 0.435 0.539 0.714 0.429 N 0.975 8 residues pruned to eliminate duplicates Z: 6 2.641 1.828 0.654 0.465 0.800 0.400 CB 0.506 Z: 8 17.670 2.261 0.927 0.842 0.857 0.286 CB 1.333 7 residues pruned to eliminate duplicates Z: 9 16.351 2.060 0.722 0.892 1.000 0.375 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 18.024 2.128 0.702 0.883 1.000 0.857 CB 1.360 8 residues pruned to eliminate duplicates Z: 9 15.833 2.124 0.570 0.606 1.000 0.500 N 1.517 9 residues pruned to eliminate duplicates Z: 9 13.162 2.180 0.800 0.829 0.750 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 8 20.335 2.174 0.826 0.887 1.000 0.714 CB 1.396 7 residues pruned to eliminate duplicates Z: 9 10.913 2.121 0.559 0.846 0.750 0.750 CB 1.156 9 residues pruned to eliminate duplicates 42 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 12 E: 9 CC for partial structure against native data = 7.24 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.517, Connect. = 0.556 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.609 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.643 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.652 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.661 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.546, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.676 for dens.mod. cycle 9 = 0.300, Contrast = 0.535, Connect. = 0.679 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 614 unique residues taking solvent into account 204 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.132 2.130 0.065 0.763 1.000 0.714 CB 0.941 B: 6 9.844 2.303 0.489 0.760 0.800 0.800 CB 1.274 6 residues pruned to eliminate duplicates C: 7 10.974 2.455 0.165 0.854 1.000 1.000 CB 1.157 D: 7 18.762 2.534 0.539 0.878 1.000 0.833 CB 1.425 7 residues pruned to eliminate duplicates E: 11 4.486 1.871 0.229 0.327 0.600 0.200 CB 1.244 F: 8 6.181 2.160 -0.036 0.836 1.000 0.857 CB 0.840 8 residues pruned to eliminate duplicates G: 8 7.035 1.904 0.470 0.494 0.857 0.571 CB 1.115 H: 6 4.491 1.500 0.132 0.778 1.000 0.600 CB 0.925 3 residues pruned to eliminate duplicates I: 6 4.366 1.796 0.435 0.857 0.800 0.800 CB 0.698 6 residues pruned to eliminate duplicates J: 6 8.657 1.995 0.523 0.479 0.800 0.400 N 1.627 6 residues pruned to eliminate duplicates K: 8 12.156 1.841 0.534 0.733 0.857 0.714 O 1.539 L: 9 7.607 1.636 0.620 0.683 0.875 0.625 N 0.981 8 residues pruned to eliminate duplicates M: 8 2.891 1.822 0.183 0.269 0.714 0.286 CB 0.923 N: 6 3.814 1.590 1.159 0.276 0.600 0.200 CB 1.067 O: 11 3.008 1.387 0.237 0.277 0.700 0.400 CB 1.019 P: 6 8.648 1.893 0.647 0.773 1.000 0.600 CB 0.974 4 residues pruned to eliminate duplicates Q: 8 16.727 2.160 0.971 0.870 0.857 0.714 N 1.264 6 residues pruned to eliminate duplicates R: 6 2.712 1.244 0.407 0.505 0.800 0.800 CB 0.862 S: 9 12.927 2.021 0.570 0.825 0.875 0.750 CB 1.242 9 residues pruned to eliminate duplicates T: 8 2.936 1.348 0.576 0.462 0.857 0.714 CB 0.633 6 residues pruned to eliminate duplicates U: 7 5.043 1.587 0.142 0.427 1.000 0.500 CB 1.226 V: 14 5.036 1.434 0.288 0.339 0.846 0.462 CB 1.065 6 1.799 1.160 0.334 0.510 0.800 0.200 N 0.643 ? W: 8 4.012 1.632 0.052 0.441 0.857 0.571 CB 1.095 X: 8 5.001 1.720 0.866 0.247 0.571 0.429 CB 1.379 Y: 8 13.756 2.086 0.437 0.843 0.857 0.714 N 1.507 11 residues pruned to eliminate duplicates Z: 6 2.734 1.781 -0.122 0.485 0.800 0.200 CB 0.992 Z: 11 4.226 1.460 0.547 0.404 0.700 0.300 CB 0.936 Z: 6 5.158 1.505 0.150 0.539 1.000 0.600 N 1.283 11 residues pruned to eliminate duplicates Z: 7 3.721 1.328 0.612 0.538 1.000 0.667 CB 0.684 Z: 6 2.090 1.911 -0.217 0.553 0.600 0.400 N 0.989 Z: 6 2.168 1.161 0.469 0.298 0.800 0.600 CB 0.890 Using tripeptides from previous cycle as seeds Z: 8 13.962 2.173 0.381 0.727 1.000 0.857 CB 1.433 8 residues pruned to eliminate duplicates Z: 7 12.889 2.505 0.294 0.806 0.833 0.833 CB 1.492 7 residues pruned to eliminate duplicates Z: 8 12.276 2.307 0.377 0.704 0.857 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 9 12.969 2.066 0.271 0.831 1.000 0.875 CB 1.313 8 residues pruned to eliminate duplicates Z: 10 9.791 2.004 0.063 0.845 1.000 0.667 CB 1.139 10 residues pruned to eliminate duplicates Z: 12 14.082 1.774 0.530 0.754 0.818 0.455 O 1.525 9 residues pruned to eliminate duplicates Z: 7 4.777 1.557 0.208 0.628 0.667 0.500 O 1.379 7 residues pruned to eliminate duplicates Z: 15 14.595 1.727 0.713 0.625 0.857 0.500 CB 1.367 22 residues pruned to eliminate duplicates Z: 12 14.096 1.780 0.473 0.700 0.909 0.364 O 1.487 12 residues pruned to eliminate duplicates Z: 11 11.035 1.797 0.831 0.522 0.700 0.400 N 1.482 11 residues pruned to eliminate duplicates Z: 6 8.109 2.153 0.518 0.586 0.800 0.600 N 1.278 6 residues pruned to eliminate duplicates Z: 8 9.031 1.813 0.427 0.476 1.000 0.571 N 1.351 7 residues pruned to eliminate duplicates Z: 6 6.490 1.810 0.248 0.658 0.800 0.800 O 1.387 6 residues pruned to eliminate duplicates Z: 8 16.380 1.983 0.568 0.741 1.000 0.714 O 1.605 10 residues pruned to eliminate duplicates Z: 9 25.813 2.224 0.716 0.854 1.000 0.625 N 1.766 8 residues pruned to eliminate duplicates Z: 7 18.682 2.385 0.903 0.870 0.667 0.333 N 1.839 7 residues pruned to eliminate duplicates Z: 8 19.735 2.288 0.444 0.888 1.000 0.857 CB 1.627 8 residues pruned to eliminate duplicates Z: 9 13.360 2.249 0.257 0.636 1.000 0.375 N 1.471 8 residues pruned to eliminate duplicates Z: 8 15.333 2.295 0.536 0.851 0.857 0.714 CB 1.419 8 residues pruned to eliminate duplicates Z: 6 12.831 2.410 0.854 0.808 0.800 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 8 11.287 2.222 0.760 0.698 0.857 0.571 CB 1.063 8 residues pruned to eliminate duplicates 57 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 6 E: 8 F: 12 G: 10 CC for partial structure against native data = 10.79 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.459, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.643 for dens.mod. cycle 3 = 0.300, Contrast = 0.544, Connect. = 0.653 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.531, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.527, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.524, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.678 for dens.mod. cycle 9 = 0.300, Contrast = 0.519, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1557 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 218 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.969 2.357 0.387 0.827 1.000 0.667 CB 1.458 B: 6 8.147 1.947 -0.022 0.822 1.000 0.600 O 1.448 C: 9 10.871 2.148 0.189 0.684 0.875 0.750 CB 1.452 D: 10 16.847 2.071 0.727 0.895 0.889 0.667 CB 1.266 9 residues pruned to eliminate duplicates E: 10 8.360 1.771 0.369 0.705 0.778 0.333 N 1.226 10 residues pruned to eliminate duplicates F: 10 14.663 1.888 0.475 0.767 0.889 0.556 CB 1.559 G: 15 5.158 1.766 0.147 0.299 0.786 0.357 CB 1.084 H: 8 13.996 2.194 0.257 0.840 1.000 0.857 CB 1.432 I: 9 14.331 2.131 0.426 0.796 0.875 0.750 CB 1.470 8 residues pruned to eliminate duplicates J: 10 10.608 1.864 0.323 0.735 0.889 0.778 N 1.306 10 residues pruned to eliminate duplicates K: 7 2.962 1.578 0.493 0.452 0.667 0.500 N 0.809 L: 8 8.665 1.764 0.399 0.584 1.000 0.571 CB 1.225 M: 11 13.981 2.195 0.173 0.759 0.900 0.700 CB 1.515 11 residues pruned to eliminate duplicates N: 7 5.738 1.725 0.364 0.426 1.000 0.500 CB 1.075 O: 7 11.040 1.989 0.894 0.765 0.667 0.500 CB 1.418 6 residues pruned to eliminate duplicates P: 9 4.089 1.716 0.403 0.339 0.750 0.500 CB 0.955 8 residues pruned to eliminate duplicates Q: 9 11.347 2.098 0.021 0.856 1.000 0.750 CB 1.381 9 residues pruned to eliminate duplicates R: 7 4.776 1.619 0.164 0.651 0.833 0.667 CB 1.079 S: 7 6.386 1.823 -0.027 0.582 1.000 0.667 CB 1.359 T: 7 6.804 1.754 0.207 0.696 1.000 0.667 CB 1.097 7 residues pruned to eliminate duplicates U: 10 5.513 1.747 0.133 0.484 1.000 0.667 CB 0.944 10 residues pruned to eliminate duplicates V: 9 5.387 1.854 0.174 0.466 0.750 0.500 CB 1.208 8 residues pruned to eliminate duplicates W: 12 5.533 1.778 0.607 0.797 0.818 0.545 CB 0.550 X: 12 17.391 1.769 0.766 0.868 0.818 0.636 N 1.500 11 residues pruned to eliminate duplicates Y: 9 9.392 2.017 0.193 0.829 0.875 0.750 CB 1.187 9 residues pruned to eliminate duplicates Z: 6 6.891 1.962 0.177 0.587 1.000 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 7 4.316 1.355 0.139 0.747 0.833 0.667 O 1.098 Z: 9 10.376 2.126 0.266 0.810 0.875 0.875 CB 1.190 6 residues pruned to eliminate duplicates Z: 6 3.577 1.866 0.219 0.287 0.600 0.400 N 1.489 6 residues pruned to eliminate duplicates Z: 7 6.164 1.747 0.666 0.413 0.833 0.500 CB 1.136 Z: 6 8.858 1.969 0.325 0.758 0.800 0.600 CB 1.509 9 residues pruned to eliminate duplicates Z: 8 13.056 1.966 0.659 0.854 0.857 0.857 N 1.303 8 residues pruned to eliminate duplicates Z: 15 7.226 1.863 0.581 0.277 0.786 0.357 CB 1.073 31 residues pruned to eliminate duplicates Z: 7 10.397 1.910 0.523 0.742 0.833 0.833 CB 1.410 7 residues pruned to eliminate duplicates Z: 12 17.729 1.918 0.633 0.767 0.909 0.727 CB 1.483 12 residues pruned to eliminate duplicates Z: 9 7.761 2.071 0.514 0.720 0.625 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 7 4.564 1.815 0.662 0.332 0.667 0.333 CB 1.114 Z: 6 4.816 1.455 0.576 0.661 1.000 0.600 N 0.809 Z: 9 5.621 1.789 0.086 0.292 1.000 0.375 CB 1.291 6 1.917 1.474 0.288 0.218 0.600 0.400 CB 1.047 ? Z: 6 6.240 1.951 0.323 0.716 0.600 0.600 CB 1.482 6 residues pruned to eliminate duplicates Z: 8 2.062 1.266 0.178 0.261 0.714 0.286 CB 0.962 Z: 10 4.930 1.700 0.105 0.524 0.889 0.556 CB 0.961 10 residues pruned to eliminate duplicates Z: 11 3.988 1.516 0.272 0.352 0.800 0.400 CB 0.959 Z: 7 8.392 1.833 0.475 0.845 0.833 0.833 CB 1.131 7 residues pruned to eliminate duplicates Z: 9 4.104 1.432 0.844 0.293 0.750 0.750 CB 0.924 Z: 7 3.829 1.711 0.099 0.281 0.833 0.333 CB 1.277 Z: 8 2.800 1.594 0.181 0.521 0.714 0.286 N 0.771 6 1.603 1.229 0.284 0.299 0.600 0.400 CB 0.947 ? Z: 8 5.432 1.966 0.538 0.552 0.571 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 7 2.389 1.506 0.415 0.346 0.833 0.833 CB 0.649 Z: 7 2.263 1.621 0.332 0.237 0.667 0.333 CB 0.871 Using tripeptides from previous cycle as seeds Z: 9 7.962 1.952 0.175 0.384 1.000 0.500 CB 1.390 9 residues pruned to eliminate duplicates Z: 7 6.920 2.025 0.192 0.499 0.833 0.500 CB 1.406 7 residues pruned to eliminate duplicates Z: 9 6.423 1.916 0.095 0.326 1.000 0.500 CB 1.311 8 residues pruned to eliminate duplicates Z: 8 2.970 1.447 0.121 0.374 1.000 0.429 CB 0.792 Z: 7 3.089 1.400 0.296 0.426 0.833 0.333 CB 0.900 7 residues pruned to eliminate duplicates Z: 8 6.274 1.713 0.615 0.299 0.857 0.286 CB 1.252 Z: 6 5.080 1.468 0.723 0.448 1.000 0.800 CB 0.948 6 residues pruned to eliminate duplicates Z: 9 10.676 2.190 0.391 0.861 0.875 0.750 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 11.229 2.392 0.428 0.806 0.833 0.333 CB 1.233 7 residues pruned to eliminate duplicates Z: 7 21.114 2.531 0.666 0.822 1.000 0.833 CB 1.546 8 residues pruned to eliminate duplicates Z: 8 14.966 2.363 0.519 0.853 0.857 0.857 CB 1.359 8 residues pruned to eliminate duplicates Z: 7 20.179 2.554 0.499 0.875 1.000 1.000 CB 1.565 7 residues pruned to eliminate duplicates Z: 8 16.534 2.391 0.448 0.874 1.000 0.714 CB 1.313 8 residues pruned to eliminate duplicates Z: 17 14.256 1.876 0.556 0.570 0.875 0.688 CB 1.304 17 residues pruned to eliminate duplicates Z: 14 17.332 1.935 0.670 0.589 0.846 0.538 N 1.614 13 residues pruned to eliminate duplicates Z: 12 20.832 2.015 0.400 0.810 1.000 0.545 N 1.700 12 residues pruned to eliminate duplicates Z: 10 15.532 1.859 0.544 0.758 0.889 0.667 CA 1.613 10 residues pruned to eliminate duplicates Z: 10 16.834 2.211 0.599 0.675 0.778 0.667 CB 1.737 10 residues pruned to eliminate duplicates Z: 12 18.348 2.113 0.661 0.710 0.818 0.636 N 1.592 12 residues pruned to eliminate duplicates Z: 12 6.158 1.638 0.335 0.522 0.727 0.364 CB 1.143 12 residues pruned to eliminate duplicates Z: 15 11.704 1.924 0.435 0.622 0.857 0.571 CB 1.178 15 residues pruned to eliminate duplicates Z: 11 11.386 2.004 0.392 0.596 0.800 0.500 CB 1.472 11 residues pruned to eliminate duplicates Z: 10 11.002 1.985 0.566 0.694 0.778 0.444 N 1.271 10 residues pruned to eliminate duplicates Z: 10 21.972 2.434 0.566 0.825 0.889 0.667 CB 1.631 10 residues pruned to eliminate duplicates Z: 11 17.770 2.118 0.389 0.827 1.000 0.800 CB 1.440 11 residues pruned to eliminate duplicates Z: 14 10.431 2.032 0.226 0.535 0.923 0.462 CB 1.215 14 residues pruned to eliminate duplicates Z: 10 14.145 2.289 -0.030 0.761 1.000 0.556 CB 1.683 10 residues pruned to eliminate duplicates Z: 10 18.481 2.304 0.248 0.741 1.000 0.667 CB 1.726 10 residues pruned to eliminate duplicates Z: 10 11.394 2.197 0.411 0.653 0.778 0.333 CB 1.366 10 residues pruned to eliminate duplicates Z: 11 12.686 2.237 0.226 0.670 0.800 0.600 CB 1.563 11 residues pruned to eliminate duplicates 57 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 8 D: 9 E: 13 F: 10 CC for partial structure against native data = 9.53 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.516, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.593, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.651 for dens.mod. cycle 3 = 0.300, Contrast = 0.574, Connect. = 0.660 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.537, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.532, Connect. = 0.677 for dens.mod. cycle 8 = 0.300, Contrast = 0.526, Connect. = 0.679 for dens.mod. cycle 9 = 0.300, Contrast = 0.523, Connect. = 0.681 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1539 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.817 2.121 -0.246 0.743 1.000 0.800 CB 1.534 B: 9 7.895 1.634 1.207 0.426 0.750 0.375 CB 1.114 C: 6 20.211 2.234 1.007 0.806 1.000 0.600 CB 1.544 D: 8 4.501 2.165 0.019 0.601 0.714 0.429 CB 0.981 8 residues pruned to eliminate duplicates E: 9 9.191 2.199 0.105 0.885 0.750 0.625 CB 1.288 F: 10 15.027 1.915 0.645 0.872 1.000 0.778 CB 1.159 9 residues pruned to eliminate duplicates G: 8 18.710 2.189 0.262 0.884 1.000 0.714 O 1.849 6 0.949 1.751 0.965 0.816 0.800 0.800 CB 0.117 ? H: 9 4.398 1.675 0.207 0.526 0.750 0.375 CB 0.999 I: 9 5.572 1.674 0.295 0.617 0.750 0.625 CB 1.084 10 residues pruned to eliminate duplicates 6 1.640 1.505 0.179 0.442 0.600 0.600 N 0.732 ? J: 6 4.049 1.419 0.684 0.631 0.800 0.600 N 0.837 K: 9 7.185 1.726 0.344 0.567 1.000 0.375 CB 1.026 L: 8 10.499 1.567 0.765 0.889 1.000 0.714 CB 1.033 M: 8 23.948 2.508 0.759 0.812 0.857 0.571 CB 1.824 6 residues pruned to eliminate duplicates N: 6 10.631 2.442 0.304 0.576 0.800 0.800 CB 1.734 6 residues pruned to eliminate duplicates O: 16 11.800 1.580 0.787 0.721 0.867 0.533 CB 1.020 10 residues pruned to eliminate duplicates P: 7 7.137 1.899 0.271 0.732 0.833 0.667 CB 1.176 8 residues pruned to eliminate duplicates Q: 7 3.362 1.584 0.521 0.383 0.667 0.500 CB 0.968 R: 10 8.236 2.022 0.473 0.831 0.889 0.667 CB 0.779 S: 7 4.213 1.661 -0.109 0.520 1.000 0.333 CB 1.139 T: 8 3.846 1.376 0.447 0.356 0.857 0.429 CB 0.995 U: 6 5.721 1.710 0.454 0.741 0.800 0.800 CB 1.037 7 residues pruned to eliminate duplicates V: 10 12.026 2.074 0.621 0.815 0.889 0.667 N 1.020 19 residues pruned to eliminate duplicates W: 7 4.881 1.290 0.793 0.589 1.000 0.667 N 0.792 X: 7 2.421 1.379 0.607 0.568 0.833 0.667 CB 0.501 7 residues pruned to eliminate duplicates Y: 8 2.564 1.104 0.558 0.281 0.857 0.286 C 0.841 Z: 11 4.571 1.576 0.197 0.394 0.800 0.500 CB 1.071 11 residues pruned to eliminate duplicates Z: 8 4.540 1.456 0.179 0.607 0.857 0.429 N 1.054 Z: 8 6.226 1.905 0.396 0.607 1.000 0.429 CB 0.799 Z: 8 6.694 1.504 0.506 0.775 0.857 0.571 CB 1.023 8 residues pruned to eliminate duplicates Z: 8 4.513 1.648 0.605 0.436 0.857 0.429 CB 0.804 8 residues pruned to eliminate duplicates Z: 7 6.644 2.120 0.179 0.480 0.667 0.500 CB 1.661 7 residues pruned to eliminate duplicates Z: 6 3.700 1.564 0.322 0.464 0.800 0.600 CB 1.038 Z: 6 2.362 1.372 0.637 0.297 0.600 0.400 N 0.984 Z: 8 5.614 1.661 0.157 0.854 0.857 0.857 CB 0.951 Z: 7 7.241 1.661 0.151 0.751 1.000 0.833 CB 1.236 Using tripeptides from previous cycle as seeds Z: 6 9.451 1.845 0.479 0.844 1.000 1.000 CB 1.152 7 residues pruned to eliminate duplicates 6 1.590 1.340 -0.149 0.390 1.000 0.800 N 0.701 ? Z: 7 6.984 1.432 0.627 0.572 1.000 1.000 C 1.142 Z: 7 12.813 2.084 0.844 0.836 0.833 0.500 N 1.223 Z: 8 16.766 2.294 0.390 0.846 1.000 0.714 CB 1.477 8 residues pruned to eliminate duplicates Z: 8 17.237 2.234 0.773 0.716 0.857 0.857 CB 1.579 23 residues pruned to eliminate duplicates Z: 8 16.924 2.304 0.568 0.840 1.000 0.714 CB 1.321 9 residues pruned to eliminate duplicates Z: 8 19.006 2.373 0.693 0.879 1.000 1.000 CB 1.297 8 residues pruned to eliminate duplicates Z: 9 12.677 2.173 0.542 0.776 1.000 0.875 CB 1.048 9 residues pruned to eliminate duplicates Z: 8 7.370 1.700 0.786 0.821 0.857 0.571 CB 0.810 8 residues pruned to eliminate duplicates Z: 14 12.164 1.750 0.208 0.645 0.923 0.615 CB 1.509 13 residues pruned to eliminate duplicates Z: 13 16.222 1.793 0.342 0.780 1.000 0.500 CB 1.520 14 residues pruned to eliminate duplicates Z: 13 15.009 1.717 0.649 0.747 0.833 0.417 CB 1.473 13 residues pruned to eliminate duplicates Z: 9 11.926 1.979 0.532 0.719 0.750 0.500 N 1.521 15 residues pruned to eliminate duplicates Z: 10 8.707 1.537 0.611 0.715 0.778 0.667 CB 1.240 10 residues pruned to eliminate duplicates Z: 10 9.802 1.786 0.607 0.594 0.778 0.333 N 1.338 10 residues pruned to eliminate duplicates Z: 10 13.610 1.927 0.356 0.676 1.000 0.667 N 1.476 10 residues pruned to eliminate duplicates Z: 10 11.544 1.637 0.773 0.819 0.889 0.778 CB 1.130 10 residues pruned to eliminate duplicates Z: 12 10.585 1.781 0.702 0.576 0.727 0.455 CB 1.346 12 residues pruned to eliminate duplicates Z: 11 20.649 2.426 0.327 0.668 1.000 0.700 CB 1.737 10 residues pruned to eliminate duplicates Z: 9 24.027 2.410 0.365 0.849 1.000 0.750 CB 1.915 9 residues pruned to eliminate duplicates Z: 8 23.327 2.682 0.397 0.868 1.000 0.571 CB 1.720 8 residues pruned to eliminate duplicates Z: 9 22.176 2.560 0.408 0.744 1.000 0.875 CB 1.748 10 residues pruned to eliminate duplicates Z: 9 18.130 2.470 0.132 0.850 1.000 0.625 CB 1.698 9 residues pruned to eliminate duplicates Z: 9 21.525 2.603 0.527 0.750 1.000 0.875 CB 1.532 9 residues pruned to eliminate duplicates Z: 9 21.349 2.489 0.519 0.876 0.875 0.750 CB 1.659 9 residues pruned to eliminate duplicates 59 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 7 E: 9 F: 14 G: 8 CC for partial structure against native data = 11.66 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.522, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.607 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.644 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.654 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.662 for dens.mod. cycle 5 = 0.300, Contrast = 0.549, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.672 for dens.mod. cycle 7 = 0.300, Contrast = 0.536, Connect. = 0.675 for dens.mod. cycle 8 = 0.300, Contrast = 0.532, Connect. = 0.677 for dens.mod. cycle 9 = 0.300, Contrast = 0.528, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1558 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.091 2.030 1.020 0.808 0.833 0.500 CB 1.104 B: 7 10.772 2.227 0.656 0.817 0.833 0.833 CB 1.086 C: 7 4.960 1.618 0.093 0.404 1.000 0.333 CA 1.267 D: 7 5.882 1.814 0.975 0.398 0.833 0.500 CB 0.895 E: 8 9.883 2.111 0.287 0.764 0.857 0.571 CB 1.269 F: 6 2.458 1.653 0.125 0.509 0.800 0.400 CB 0.732 G: 6 4.163 1.706 0.069 0.399 0.800 0.400 N 1.420 H: 10 3.544 1.483 0.091 0.448 0.778 0.444 CB 0.991 6 residues pruned to eliminate duplicates 8 1.912 1.672 -0.063 0.425 0.714 0.286 CB 0.698 ? I: 7 6.218 1.570 0.384 0.479 1.000 0.667 CB 1.194 J: 7 8.948 2.072 0.135 0.845 0.833 0.667 CB 1.385 7 residues pruned to eliminate duplicates K: 7 4.304 1.758 0.198 0.412 0.667 0.500 CB 1.373 L: 6 3.167 1.390 0.259 0.684 0.800 0.800 O 0.855 M: 6 3.129 1.984 0.573 0.334 0.600 0.400 N 0.896 N: 9 3.558 1.606 0.493 0.397 0.875 0.375 CB 0.669 O: 6 3.493 1.380 1.066 0.277 0.600 0.400 N 1.175 P: 14 6.754 1.453 0.346 0.679 0.692 0.538 N 1.173 Q: 6 3.143 1.413 0.391 0.512 0.800 0.800 O 0.883 6 1.972 1.358 0.411 0.403 0.800 0.400 CB 0.637 ? R: 6 4.525 1.529 0.463 0.465 1.000 0.600 CB 0.938 S: 11 4.105 1.624 0.515 0.185 0.700 0.400 N 1.100 5 residues pruned to eliminate duplicates T: 9 6.422 1.770 0.189 0.732 0.875 0.750 CB 1.001 U: 9 9.620 2.134 0.076 0.635 0.875 0.375 CB 1.492 7 residues pruned to eliminate duplicates 6 1.743 1.232 0.399 0.271 0.800 0.600 N 0.733 ? V: 7 9.072 2.042 0.196 0.589 0.833 0.500 CB 1.671 W: 8 4.921 1.657 0.601 0.309 0.857 0.571 CB 1.010 X: 7 3.065 1.839 0.727 0.337 0.667 0.167 N 0.706 Y: 6 2.855 1.725 -0.120 0.420 0.800 0.400 CB 1.143 Z: 19 7.083 1.541 0.490 0.297 0.778 0.444 CB 1.173 Z: 7 4.885 1.687 0.292 0.535 0.833 0.667 CB 1.061 Z: 6 2.522 1.265 0.436 0.728 0.800 0.800 N 0.632 6 residues pruned to eliminate duplicates Z: 10 3.142 1.481 0.378 0.523 0.778 0.667 CB 0.646 Z: 7 3.270 1.320 0.179 0.325 1.000 0.500 N 1.040 Z: 8 2.562 1.820 0.054 0.368 0.714 0.429 CB 0.814 Z: 11 4.430 1.544 0.378 0.435 0.900 0.400 CB 0.782 7 residues pruned to eliminate duplicates Z: 6 2.367 1.266 0.120 0.345 1.000 0.400 C 0.884 Z: 6 4.336 1.729 0.229 0.474 0.800 0.800 CB 1.171 8 1.621 1.679 0.010 0.071 0.571 0.286 CB 1.107 ? Using tripeptides from previous cycle as seeds Z: 7 3.190 1.830 0.127 0.653 1.000 0.500 CB 0.548 5 residues pruned to eliminate duplicates Z: 6 7.369 1.749 0.561 0.471 1.000 0.600 CB 1.244 14 residues pruned to eliminate duplicates Z: 8 14.975 2.186 0.534 0.886 1.000 0.857 CB 1.218 20 residues pruned to eliminate duplicates Z: 10 8.289 1.855 0.250 0.746 0.778 0.667 CB 1.230 10 residues pruned to eliminate duplicates Z: 8 6.883 2.074 0.695 0.572 0.714 0.571 CB 0.967 8 residues pruned to eliminate duplicates Z: 8 13.104 2.065 0.522 0.757 1.000 0.714 CB 1.254 8 residues pruned to eliminate duplicates Z: 7 11.223 2.330 0.221 0.892 1.000 1.000 CB 1.157 7 residues pruned to eliminate duplicates Z: 9 4.714 1.690 0.517 0.761 0.625 0.500 CB 0.825 7 residues pruned to eliminate duplicates Z: 13 13.563 1.798 0.429 0.742 0.750 0.500 O 1.636 29 residues pruned to eliminate duplicates Z: 12 13.292 1.771 0.376 0.696 1.000 0.455 CB 1.375 12 residues pruned to eliminate duplicates Z: 15 12.393 1.771 0.478 0.748 0.786 0.643 CB 1.291 15 residues pruned to eliminate duplicates Z: 14 11.816 1.826 0.444 0.591 0.846 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 8 6.347 1.947 0.082 0.708 0.571 0.571 N 1.649 8 residues pruned to eliminate duplicates Z: 7 4.716 1.848 0.144 0.527 0.667 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 9 8.174 1.895 0.421 0.546 0.750 0.500 CB 1.369 9 residues pruned to eliminate duplicates Z: 8 9.578 1.837 0.604 0.591 0.857 0.571 N 1.314 8 residues pruned to eliminate duplicates Z: 8 14.350 1.899 0.964 0.703 0.857 0.857 N 1.410 10 residues pruned to eliminate duplicates Z: 11 8.910 1.598 0.294 0.744 0.900 0.700 CB 1.217 11 residues pruned to eliminate duplicates Z: 11 8.653 1.690 0.544 0.620 0.900 0.500 N 1.040 11 residues pruned to eliminate duplicates Z: 11 14.337 2.250 0.455 0.670 0.900 0.700 CB 1.316 9 residues pruned to eliminate duplicates Z: 8 23.296 2.605 0.434 0.846 1.000 0.571 CB 1.751 9 residues pruned to eliminate duplicates Z: 9 23.218 2.352 0.540 0.858 1.000 0.500 CB 1.668 11 residues pruned to eliminate duplicates Z: 9 23.855 2.285 0.848 0.768 0.875 0.500 N 1.800 8 residues pruned to eliminate duplicates Z: 9 15.272 2.385 0.311 0.785 0.875 0.750 CB 1.536 9 residues pruned to eliminate duplicates Z: 9 18.154 2.382 0.526 0.701 0.875 0.625 CB 1.681 10 residues pruned to eliminate duplicates 62 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 11 D: 7 E: 6 F: 15 G: 8 CC for partial structure against native data = 8.74 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.525, Connect. = 0.560 for dens.mod. cycle 1 = 0.300, Contrast = 0.599, Connect. = 0.608 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.645 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.656 for dens.mod. cycle 4 = 0.300, Contrast = 0.569, Connect. = 0.665 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.670 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.674 for dens.mod. cycle 7 = 0.300, Contrast = 0.540, Connect. = 0.676 for dens.mod. cycle 8 = 0.300, Contrast = 0.534, Connect. = 0.679 for dens.mod. cycle 9 = 0.300, Contrast = 0.529, Connect. = 0.680 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1507 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.241 2.291 0.094 0.748 1.000 0.833 CB 1.599 B: 10 9.776 1.836 0.310 0.783 0.889 0.778 CB 1.188 7 1.727 1.926 0.219 0.252 0.500 0.333 CB 0.799 ? C: 8 10.484 2.004 0.311 0.843 1.000 0.714 CB 1.123 10 residues pruned to eliminate duplicates D: 6 3.937 1.598 0.747 0.475 0.800 0.600 N 0.808 E: 7 2.547 1.686 0.749 0.332 1.000 0.167 CB 0.424 F: 6 7.847 2.020 0.603 0.409 0.800 0.200 N 1.490 G: 7 5.528 1.759 0.185 0.832 0.833 0.500 N 0.975 H: 10 3.184 1.496 0.499 0.306 0.667 0.333 N 0.881 I: 7 4.498 1.606 0.439 0.565 0.833 0.500 C 0.895 J: 6 4.329 1.460 -0.021 0.731 1.000 0.600 N 1.101 3 residues pruned to eliminate duplicates K: 7 2.818 1.417 0.990 0.370 0.833 0.500 CB 0.563 L: 7 7.854 1.931 0.489 0.786 0.833 0.667 CB 1.040 M: 7 11.116 2.200 0.216 0.815 0.833 0.667 N 1.548 8 residues pruned to eliminate duplicates N: 9 8.853 1.514 0.553 0.720 1.000 0.750 N 1.091 O: 11 4.685 1.659 0.338 0.407 0.600 0.300 CB 1.227 P: 7 8.444 1.601 1.045 0.533 0.833 0.500 O 1.223 6 1.625 1.370 0.785 0.298 0.800 0.400 N 0.466 ? Q: 9 4.367 1.701 0.979 0.530 0.875 0.500 CB 0.509 R: 9 6.375 1.694 1.031 0.328 0.750 0.625 N 1.055 S: 8 5.833 1.409 0.286 0.649 1.000 0.429 N 1.060 T: 8 9.999 2.132 0.113 0.846 1.000 1.000 CB 1.183 U: 6 3.679 1.618 0.680 0.291 0.600 0.600 CB 1.275 6 1.241 1.559 0.250 0.144 0.600 0.200 CB 0.737 ? V: 6 3.713 1.529 0.406 0.410 0.800 0.800 CA 1.061 W: 7 3.777 1.341 0.125 0.586 1.000 0.833 C 0.940 X: 6 2.369 1.487 0.256 0.338 0.600 0.400 O 1.129 Y: 7 4.403 1.395 0.373 0.474 1.000 0.667 CB 0.964 7 residues pruned to eliminate duplicates Z: 6 2.134 1.273 0.356 0.290 0.800 0.600 CB 0.875 Z: 10 4.334 1.724 0.484 0.246 0.778 0.556 N 0.974 Z: 8 3.193 1.328 0.244 0.578 0.714 0.571 CA 0.949 8 residues pruned to eliminate duplicates Z: 7 4.364 1.490 0.500 0.519 0.833 0.500 CB 0.939 7 residues pruned to eliminate duplicates Z: 7 3.018 1.169 0.147 0.511 1.000 0.500 N 0.909 Using tripeptides from previous cycle as seeds Z: 8 9.246 2.236 0.407 0.686 0.857 0.571 CB 1.093 Z: 7 6.818 2.154 0.448 0.516 0.833 0.167 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 4.655 2.024 0.356 0.497 0.625 0.375 CB 0.962 23 residues pruned to eliminate duplicates Z: 8 11.661 2.081 0.271 0.811 1.000 0.571 CB 1.270 8 residues pruned to eliminate duplicates Z: 7 7.745 2.203 0.163 0.699 0.833 0.667 CB 1.236 7 residues pruned to eliminate duplicates Z: 6 3.746 1.214 0.858 0.327 1.000 0.200 N 0.898 7 1.490 1.343 0.415 0.185 0.667 0.167 CB 0.701 ? Z: 10 3.423 1.406 0.309 0.380 0.889 0.222 CB 0.793 Z: 10 11.163 1.485 0.676 0.718 1.000 0.444 N 1.227 Z: 12 11.587 1.527 0.600 0.699 1.000 0.727 CB 1.192 18 residues pruned to eliminate duplicates Z: 12 9.913 1.546 0.552 0.584 0.818 0.455 CB 1.405 12 residues pruned to eliminate duplicates Z: 8 5.569 1.508 0.498 0.714 0.714 0.286 N 1.075 8 residues pruned to eliminate duplicates Z: 10 12.753 1.682 0.806 0.662 0.889 0.333 CB 1.354 9 residues pruned to eliminate duplicates Z: 8 15.245 1.702 0.793 0.788 1.000 0.429 N 1.467 8 residues pruned to eliminate duplicates Z: 7 8.463 1.595 0.964 0.576 1.000 0.667 N 1.025 7 residues pruned to eliminate duplicates Z: 9 3.262 1.654 0.529 0.501 0.875 0.625 N 0.521 9 residues pruned to eliminate duplicates Z: 10 7.340 1.680 0.787 0.463 1.000 0.556 N 0.846 10 residues pruned to eliminate duplicates Z: 9 5.256 1.662 1.059 0.513 1.000 0.500 N 0.536 9 residues pruned to eliminate duplicates Z: 8 23.629 2.445 0.635 0.848 1.000 0.857 CB 1.657 7 residues pruned to eliminate duplicates Z: 8 14.354 2.262 0.402 0.759 0.857 0.429 CB 1.586 8 residues pruned to eliminate duplicates Z: 8 27.809 2.417 0.767 0.889 1.000 0.714 CB 1.772 8 residues pruned to eliminate duplicates Z: 6 12.664 2.459 0.456 0.811 0.800 0.600 CB 1.508 6 residues pruned to eliminate duplicates Z: 9 17.917 2.207 0.684 0.731 0.875 0.625 CB 1.583 9 residues pruned to eliminate duplicates Z: 10 11.214 2.200 0.451 0.555 0.889 0.333 CB 1.249 10 residues pruned to eliminate duplicates 58 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 6 E: 9 F: 14 G: 8 CC for partial structure against native data = 9.45 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.530, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.607, Connect. = 0.616 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.651 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.661 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.678 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.681 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.683 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1491 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.860 2.283 0.413 0.860 0.875 0.875 CB 1.460 B: 7 13.166 2.591 0.531 0.754 0.667 0.667 N 1.621 7 residues pruned to eliminate duplicates C: 6 2.311 2.255 0.410 0.294 0.400 0.400 CB 1.023 D: 7 3.903 1.756 0.394 0.851 0.833 0.833 CB 0.578 E: 10 10.695 1.685 0.246 0.836 1.000 0.667 N 1.271 F: 8 8.791 1.678 0.699 0.835 0.857 0.571 N 1.018 G: 8 8.360 1.976 0.508 0.800 1.000 0.714 CB 0.815 7 residues pruned to eliminate duplicates H: 12 12.193 1.677 0.511 0.799 0.909 0.818 N 1.229 9 residues pruned to eliminate duplicates I: 6 5.082 1.614 0.113 0.632 0.800 0.800 CA 1.396 J: 6 8.969 2.096 0.133 0.751 0.800 0.800 O 1.687 K: 6 2.303 1.104 0.134 0.683 0.800 0.600 C 0.869 L: 11 4.966 1.651 0.557 0.246 0.600 0.500 O 1.365 M: 8 7.494 2.024 0.456 0.702 0.714 0.714 CB 1.119 8 residues pruned to eliminate duplicates N: 11 10.540 1.706 0.206 0.812 1.000 0.800 CB 1.235 11 residues pruned to eliminate duplicates O: 7 4.676 1.471 0.622 0.287 1.000 0.500 CB 1.016 P: 8 10.573 2.029 0.219 0.799 0.857 0.857 CB 1.452 Q: 9 5.651 1.472 0.310 0.581 0.750 0.500 N 1.278 R: 8 2.759 1.534 0.410 0.388 0.714 0.286 CB 0.760 6 1.387 1.130 0.738 0.297 0.800 0.400 O 0.496 ? S: 8 3.170 1.940 -0.023 0.345 0.714 0.571 CB 1.047 T: 7 4.070 1.639 0.319 0.454 0.667 0.500 CB 1.208 U: 8 5.656 2.100 0.215 0.330 0.857 0.571 CB 1.178 6 1.180 1.243 0.150 0.369 0.800 0.600 CB 0.530 ? V: 6 3.137 1.209 1.674 0.299 0.800 0.400 N 0.679 Using tripeptides from previous cycle as seeds W: 6 4.522 1.501 1.072 0.460 0.800 0.800 CB 0.846 X: 6 2.943 1.233 0.119 0.502 1.000 0.800 N 0.952 Y: 8 10.327 2.054 0.559 0.702 0.857 0.571 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 9.365 2.000 0.916 0.802 0.800 0.800 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 11.438 2.050 0.856 0.785 1.000 0.600 CB 1.046 15 residues pruned to eliminate duplicates Z: 7 11.812 2.011 0.411 0.740 1.000 0.333 CB 1.370 6 residues pruned to eliminate duplicates Z: 7 13.515 1.990 0.493 0.822 1.000 0.500 CB 1.404 7 residues pruned to eliminate duplicates Z: 8 11.986 2.045 0.296 0.854 1.000 0.571 CB 1.262 8 residues pruned to eliminate duplicates Z: 8 12.237 1.970 0.235 0.861 1.000 0.714 CB 1.396 8 residues pruned to eliminate duplicates Z: 12 4.303 1.502 0.804 0.333 0.818 0.636 N 0.703 Z: 8 10.079 1.519 0.904 0.660 1.000 0.714 N 1.135 12 residues pruned to eliminate duplicates Z: 13 11.081 1.614 0.510 0.696 0.917 0.750 CB 1.197 19 residues pruned to eliminate duplicates Z: 13 13.486 1.674 0.893 0.650 0.833 0.500 N 1.281 14 residues pruned to eliminate duplicates Z: 12 11.996 1.674 0.341 0.826 1.000 0.909 N 1.216 12 residues pruned to eliminate duplicates Z: 10 5.865 1.582 0.180 0.622 0.778 0.667 N 1.200 10 residues pruned to eliminate duplicates Z: 9 9.256 1.698 0.340 0.679 0.875 0.500 N 1.394 8 residues pruned to eliminate duplicates Z: 7 6.419 1.813 0.214 0.701 0.833 0.333 CB 1.190 7 residues pruned to eliminate duplicates Z: 7 5.785 1.796 0.475 0.750 0.833 0.667 N 0.856 7 residues pruned to eliminate duplicates Z: 12 8.369 1.733 0.459 0.495 0.909 0.455 N 1.104 12 residues pruned to eliminate duplicates Z: 7 6.718 1.894 0.587 0.628 0.833 0.500 N 0.971 7 residues pruned to eliminate duplicates Z: 9 14.167 2.411 0.331 0.661 0.750 0.250 N 1.794 8 residues pruned to eliminate duplicates Z: 7 14.766 2.463 0.305 0.814 0.833 0.667 CB 1.713 7 residues pruned to eliminate duplicates Z: 9 26.929 2.425 0.731 0.855 1.000 0.750 CB 1.675 10 residues pruned to eliminate duplicates Z: 9 29.443 2.428 0.715 0.903 1.000 0.750 CB 1.782 9 residues pruned to eliminate duplicates Z: 8 27.443 2.632 0.822 0.893 0.857 0.857 CB 1.811 8 residues pruned to eliminate duplicates Z: 10 22.418 2.221 0.573 0.851 1.000 0.778 CB 1.584 8 residues pruned to eliminate duplicates 49 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 8 D: 15 E: 11 CC for partial structure against native data = 7.96 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.456, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.607 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.645 for dens.mod. cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.657 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.536, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.530, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.526, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1525 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 16.736 2.129 0.564 0.869 1.000 1.000 CB 1.642 B: 11 19.443 2.328 0.252 0.852 1.000 1.000 CB 1.559 C: 7 8.115 2.115 -0.154 0.785 1.000 1.000 CB 1.441 D: 6 8.606 2.560 0.028 0.850 1.000 0.800 CB 1.084 E: 6 4.506 1.890 0.608 0.284 1.000 0.800 CB 0.846 F: 8 15.684 2.067 0.603 0.874 1.000 0.714 CB 1.302 G: 9 9.645 1.961 0.137 0.763 0.875 0.500 N 1.384 7 residues pruned to eliminate duplicates H: 8 7.842 2.080 0.069 0.767 0.714 0.714 N 1.473 I: 15 12.039 1.768 0.371 0.750 1.000 0.714 CB 1.062 J: 16 11.844 1.808 0.312 0.771 1.000 0.733 CB 1.014 16 residues pruned to eliminate duplicates K: 9 8.192 1.994 0.371 0.511 0.750 0.500 CB 1.397 L: 7 5.098 2.221 -0.111 0.836 1.000 0.667 CB 0.789 7 residues pruned to eliminate duplicates M: 7 3.709 1.844 0.306 0.341 0.667 0.333 CB 1.122 7 residues pruned to eliminate duplicates N: 7 10.186 2.038 0.206 0.837 1.000 0.833 CB 1.265 6 residues pruned to eliminate duplicates O: 10 8.501 2.226 0.450 0.547 0.667 0.444 N 1.257 10 residues pruned to eliminate duplicates P: 7 10.348 1.939 0.459 0.703 0.833 0.667 O 1.489 8 residues pruned to eliminate duplicates Q: 15 16.779 1.924 0.180 0.867 1.000 0.857 N 1.444 15 residues pruned to eliminate duplicates R: 9 9.431 1.893 0.388 0.563 0.875 0.625 CB 1.366 9 residues pruned to eliminate duplicates S: 16 15.518 1.849 0.377 0.822 1.000 0.733 CB 1.191 15 residues pruned to eliminate duplicates T: 13 11.596 1.946 0.123 0.796 1.000 0.667 CB 1.183 13 residues pruned to eliminate duplicates U: 7 5.522 1.969 0.015 0.528 0.667 0.333 CB 1.646 7 residues pruned to eliminate duplicates V: 8 10.897 1.865 0.506 0.610 0.857 0.571 CB 1.541 7 residues pruned to eliminate duplicates W: 9 11.391 1.995 0.280 0.875 1.000 1.000 CB 1.148 9 residues pruned to eliminate duplicates X: 8 5.276 1.647 0.613 0.484 0.857 0.571 CB 0.889 6 residues pruned to eliminate duplicates Y: 7 9.581 1.939 0.318 0.622 0.833 0.667 CB 1.637 7 residues pruned to eliminate duplicates Z: 13 12.599 1.784 0.575 0.741 1.000 0.667 CB 1.043 12 residues pruned to eliminate duplicates Z: 11 16.906 1.744 0.609 0.812 1.000 0.700 N 1.451 9 residues pruned to eliminate duplicates Z: 10 7.057 1.626 0.402 0.493 0.778 0.444 O 1.336 10 residues pruned to eliminate duplicates Z: 6 4.977 1.418 1.794 0.471 0.800 0.600 N 0.723 Z: 7 3.363 1.620 0.080 0.689 0.667 0.500 CB 0.990 Z: 6 3.486 1.300 0.236 0.669 1.000 1.000 CB 0.830 Z: 11 2.817 1.136 0.321 0.318 0.800 0.600 N 0.907 Z: 8 3.118 1.288 0.289 0.457 0.857 0.571 N 0.865 Using tripeptides from previous cycle as seeds Z: 7 3.413 1.758 0.020 0.395 0.833 0.167 CB 1.042 7 residues pruned to eliminate duplicates Z: 8 9.395 2.008 0.243 0.599 0.857 0.571 CB 1.510 8 residues pruned to eliminate duplicates Z: 9 9.621 1.924 0.218 0.616 0.875 0.500 CB 1.488 9 residues pruned to eliminate duplicates Z: 8 10.004 1.980 0.259 0.557 0.857 0.429 CB 1.674 8 residues pruned to eliminate duplicates Z: 6 2.084 1.900 0.519 0.158 0.600 0.200 CB 0.818 6 residues pruned to eliminate duplicates Z: 6 2.090 1.652 0.219 0.168 0.800 0.400 CB 0.869 Z: 6 4.950 1.375 0.459 0.696 1.000 0.400 N 0.923 7 residues pruned to eliminate duplicates Z: 9 18.009 2.085 0.649 0.842 1.000 0.625 CB 1.380 9 residues pruned to eliminate duplicates Z: 8 11.413 2.229 0.304 0.850 1.000 0.571 CB 1.099 8 residues pruned to eliminate duplicates Z: 10 9.948 2.005 0.431 0.623 0.778 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 8 17.750 2.367 0.343 0.870 1.000 0.714 CB 1.540 8 residues pruned to eliminate duplicates Z: 8 9.670 2.090 0.385 0.647 0.857 0.429 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 10.205 2.164 0.333 0.587 0.875 0.375 CB 1.315 9 residues pruned to eliminate duplicates 6 1.810 1.810 -0.038 0.355 0.600 0.200 CB 0.906 ? 6 1.984 1.470 0.676 0.336 0.600 0.400 N 0.719 ? Z: 16 14.467 1.853 0.492 0.559 0.933 0.600 CB 1.367 16 residues pruned to eliminate duplicates Z: 13 16.567 1.973 0.364 0.667 1.000 0.583 N 1.523 13 residues pruned to eliminate duplicates Z: 17 14.099 1.903 0.729 0.496 0.812 0.500 N 1.324 17 residues pruned to eliminate duplicates Z: 11 9.851 1.947 0.731 0.378 0.700 0.200 CB 1.504 11 residues pruned to eliminate duplicates Z: 12 10.504 1.845 0.632 0.440 0.909 0.273 CB 1.231 12 residues pruned to eliminate duplicates Z: 11 16.342 2.012 0.833 0.588 0.900 0.700 CB 1.430 11 residues pruned to eliminate duplicates Z: 15 11.002 1.820 0.667 0.404 0.786 0.500 N 1.365 15 residues pruned to eliminate duplicates Z: 12 12.023 2.050 0.422 0.564 0.818 0.545 CB 1.428 12 residues pruned to eliminate duplicates Z: 10 21.606 2.179 0.633 0.701 1.000 0.556 CB 1.686 10 residues pruned to eliminate duplicates Z: 12 14.928 2.048 0.557 0.633 0.909 0.727 CB 1.370 12 residues pruned to eliminate duplicates Z: 11 14.793 2.008 0.678 0.622 0.900 0.300 CB 1.375 11 residues pruned to eliminate duplicates Z: 12 16.219 2.154 0.518 0.647 0.909 0.636 CB 1.434 11 residues pruned to eliminate duplicates Z: 9 17.457 2.358 0.313 0.842 0.875 0.500 CB 1.698 9 residues pruned to eliminate duplicates Z: 11 14.405 2.233 0.565 0.578 0.800 0.500 CB 1.512 11 residues pruned to eliminate duplicates Z: 10 19.137 2.434 0.415 0.688 0.889 0.556 CB 1.754 12 residues pruned to eliminate duplicates Z: 9 21.271 2.490 0.456 0.902 0.875 0.750 CB 1.691 8 residues pruned to eliminate duplicates Z: 12 18.164 2.139 0.479 0.806 0.818 0.545 N 1.620 12 residues pruned to eliminate duplicates Z: 11 16.624 2.302 0.304 0.693 0.900 0.700 N 1.631 11 residues pruned to eliminate duplicates Z: 11 13.128 2.200 0.255 0.719 0.900 0.500 CB 1.371 11 residues pruned to eliminate duplicates Z: 10 15.247 2.426 0.163 0.840 0.889 0.778 CB 1.512 10 residues pruned to eliminate duplicates 66 residues left after pruning, divided into chains as follows: A: 10 B: 17 C: 11 D: 8 E: 9 F: 11 CC for partial structure against native data = 11.76 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.502, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.609 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.643 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.654 for dens.mod. cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.663 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.669 for dens.mod. cycle 6 = 0.300, Contrast = 0.546, Connect. = 0.673 for dens.mod. cycle 7 = 0.300, Contrast = 0.542, Connect. = 0.676 for dens.mod. cycle 8 = 0.300, Contrast = 0.537, Connect. = 0.679 for dens.mod. cycle 9 = 0.300, Contrast = 0.534, Connect. = 0.681 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1511 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 13.191 2.222 0.315 0.871 1.000 1.000 CB 1.345 B: 10 11.998 2.316 0.125 0.615 0.889 0.556 CB 1.548 C: 9 6.344 1.703 0.022 0.675 1.000 0.750 CB 1.096 D: 10 10.179 1.960 1.014 0.671 0.667 0.556 N 1.101 E: 8 7.717 2.083 0.019 0.808 0.857 0.714 CB 1.226 F: 8 5.670 1.985 0.568 0.331 0.571 0.286 CB 1.451 G: 6 15.373 1.902 1.020 0.800 1.000 0.400 N 1.376 H: 6 4.522 1.998 0.448 0.299 0.600 0.400 CB 1.458 I: 11 19.109 2.368 0.064 0.843 1.000 0.700 CB 1.786 10 residues pruned to eliminate duplicates J: 6 4.465 1.695 0.381 0.538 1.000 0.600 CB 0.821 K: 6 12.731 2.002 0.718 0.828 1.000 0.800 CB 1.247 6 residues pruned to eliminate duplicates L: 7 2.754 1.547 -0.043 0.388 0.667 0.333 CB 1.284 6 1.978 1.621 0.246 0.388 0.600 0.600 CB 0.822 ? M: 6 2.813 1.625 0.112 0.372 0.800 0.400 CB 0.997 N: 8 4.753 1.456 0.742 0.352 1.000 0.429 CB 0.832 O: 11 7.282 2.130 0.387 0.485 0.700 0.500 CB 1.131 11 residues pruned to eliminate duplicates P: 9 14.890 2.317 0.198 0.850 0.875 0.750 CB 1.606 8 residues pruned to eliminate duplicates Q: 8 3.581 1.751 -0.229 0.605 0.714 0.286 CB 1.270 R: 8 2.836 1.475 0.511 0.157 0.714 0.429 N 1.025 S: 6 2.782 1.387 1.038 0.280 0.800 0.800 CB 0.705 T: 8 4.237 1.714 -0.030 0.723 1.000 0.857 CB 0.788 7 residues pruned to eliminate duplicates U: 7 7.024 2.064 0.727 0.754 0.667 0.500 CB 0.962 5 residues pruned to eliminate duplicates V: 7 4.478 1.193 0.467 0.815 0.833 0.667 N 0.953 W: 9 8.489 1.976 0.469 0.510 0.875 0.625 CB 1.170 9 residues pruned to eliminate duplicates X: 9 4.525 1.643 0.163 0.437 0.750 0.250 CB 1.191 9 residues pruned to eliminate duplicates Y: 6 3.076 1.212 0.214 0.451 1.000 0.200 O 0.983 Z: 7 7.352 1.942 0.476 0.702 0.833 0.333 N 1.046 7 residues pruned to eliminate duplicates 7 1.406 1.783 0.000 0.101 0.667 0.333 CB 0.804 ? Z: 11 7.063 1.679 0.034 0.661 1.000 0.600 N 1.109 9 residues pruned to eliminate duplicates Z: 18 4.571 1.652 0.389 0.322 0.588 0.412 CB 0.999 Z: 6 2.061 1.223 0.652 0.312 0.600 0.600 CB 0.936 Z: 7 3.008 1.393 0.229 0.375 0.833 0.833 CB 0.983 Z: 6 3.065 1.568 0.213 0.299 0.800 0.400 N 1.128 Z: 6 3.043 1.748 0.267 0.342 0.600 0.400 CB 1.216 Z: 8 3.025 1.509 0.084 0.314 0.714 0.429 CB 1.201 Z: 8 3.247 1.528 0.466 0.428 0.714 0.571 O 0.826 Z: 8 2.411 2.092 0.528 0.191 0.429 0.286 CB 0.962 Z: 7 2.684 1.426 0.481 0.323 0.500 0.333 N 1.260 Using tripeptides from previous cycle as seeds Z: 6 5.191 1.743 0.506 0.307 0.800 0.600 CB 1.371 7 residues pruned to eliminate duplicates Z: 7 7.061 1.305 0.545 0.733 1.000 0.500 CB 1.160 Z: 10 7.703 1.567 0.297 0.576 1.000 0.444 N 1.175 7 residues pruned to eliminate duplicates Z: 10 7.733 1.457 0.410 0.646 1.000 0.444 N 1.094 10 residues pruned to eliminate duplicates Z: 7 4.931 1.412 0.575 0.606 1.000 0.667 N 0.819 7 residues pruned to eliminate duplicates Z: 8 6.138 1.754 0.368 0.501 0.857 0.429 N 1.127 Z: 7 7.437 1.859 -0.128 0.854 1.000 0.833 N 1.384 8 residues pruned to eliminate duplicates Z: 18 13.174 1.572 0.560 0.805 0.941 0.765 N 1.061 25 residues pruned to eliminate duplicates Z: 12 15.144 1.754 0.785 0.805 1.000 0.636 N 1.118 12 residues pruned to eliminate duplicates Z: 10 14.610 1.731 0.746 0.776 1.000 0.667 N 1.262 10 residues pruned to eliminate duplicates Z: 8 7.770 1.893 0.454 0.708 0.857 0.429 N 1.030 8 residues pruned to eliminate duplicates Z: 9 12.363 1.965 0.899 0.727 0.750 0.750 N 1.273 9 residues pruned to eliminate duplicates Z: 10 10.134 1.735 0.915 0.619 0.889 0.333 N 1.022 10 residues pruned to eliminate duplicates Z: 8 6.192 1.800 0.307 0.632 0.714 0.429 N 1.230 8 residues pruned to eliminate duplicates Z: 6 4.205 1.665 0.274 0.624 0.800 0.800 CB 0.986 Z: 8 13.184 2.098 0.288 0.897 1.000 1.000 CB 1.319 7 residues pruned to eliminate duplicates Z: 9 11.455 1.995 0.461 0.776 0.875 0.750 CB 1.244 9 residues pruned to eliminate duplicates Z: 9 15.242 1.959 0.459 0.880 1.000 0.750 CB 1.366 9 residues pruned to eliminate duplicates Z: 8 12.026 1.924 0.273 0.823 1.000 0.714 CB 1.403 7 residues pruned to eliminate duplicates Z: 7 11.088 1.998 0.416 0.784 0.833 0.667 CB 1.496 7 residues pruned to eliminate duplicates Z: 9 6.686 2.044 0.267 0.635 0.750 0.375 CB 1.073 9 residues pruned to eliminate duplicates Z: 9 7.087 2.057 0.426 0.563 0.750 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 11 17.635 2.455 -0.037 0.772 1.000 0.700 CB 1.855 11 residues pruned to eliminate duplicates Z: 11 18.931 2.541 0.156 0.778 0.800 0.600 CB 1.994 11 residues pruned to eliminate duplicates Z: 12 25.218 2.563 0.252 0.785 0.909 0.727 CB 2.029 11 residues pruned to eliminate duplicates Z: 10 27.467 2.595 0.364 0.847 1.000 0.778 CB 1.920 11 residues pruned to eliminate duplicates Z: 13 22.227 2.207 0.310 0.870 0.917 0.750 CB 1.766 11 residues pruned to eliminate duplicates Z: 8 16.321 2.226 0.388 0.897 1.000 0.857 CB 1.429 9 residues pruned to eliminate duplicates Z: 12 29.532 2.400 0.474 0.919 1.000 0.909 CB 1.775 13 residues pruned to eliminate duplicates Z: 11 23.757 2.407 0.340 0.859 1.000 0.800 CB 1.714 11 residues pruned to eliminate duplicates Z: 12 16.912 2.365 0.190 0.817 0.909 0.818 CB 1.514 12 residues pruned to eliminate duplicates 59 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 17 D: 6 E: 10 F: 12 CC for partial structure against native data = 10.38 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.512, Connect. = 0.562 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.612 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.647 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.659 for dens.mod. cycle 4 = 0.300, Contrast = 0.569, Connect. = 0.667 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.673 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.544, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.539, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.683 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1512 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.149 2.163 0.285 0.825 0.833 0.667 O 1.350 B: 7 8.628 1.822 0.333 0.791 1.000 0.667 N 1.124 C: 9 24.011 2.409 0.894 0.898 0.875 0.750 N 1.520 7 residues pruned to eliminate duplicates D: 9 13.957 2.352 0.268 0.865 1.000 0.750 CB 1.212 9 residues pruned to eliminate duplicates E: 7 2.800 1.691 0.868 0.363 0.667 0.500 N 0.629 F: 7 13.945 1.989 0.451 0.872 1.000 0.833 N 1.437 G: 9 5.949 1.888 0.260 0.608 0.875 0.500 CB 0.911 9 residues pruned to eliminate duplicates H: 6 9.136 1.916 0.253 0.762 1.000 1.000 CB 1.348 I: 6 9.378 1.871 0.287 0.801 0.800 0.600 CA 1.674 7 residues pruned to eliminate duplicates J: 10 13.041 1.799 0.744 0.817 0.889 0.556 N 1.184 K: 7 10.354 2.111 -0.117 0.884 1.000 1.000 O 1.639 8 residues pruned to eliminate duplicates L: 7 7.075 1.956 0.482 0.404 0.833 0.500 N 1.322 M: 8 3.482 1.286 0.599 0.503 0.857 0.714 CB 0.745 N: 8 5.138 1.912 0.129 0.746 0.857 0.571 CB 0.842 8 residues pruned to eliminate duplicates O: 7 2.905 1.336 0.333 0.605 0.667 0.667 CB 0.904 P: 9 4.001 1.669 1.053 0.208 0.625 0.250 CB 0.934 Q: 9 5.390 1.701 0.433 0.445 0.750 0.375 CB 1.103 R: 7 2.686 1.471 0.115 0.542 0.667 0.500 CB 0.962 S: 6 4.816 1.794 0.220 0.569 0.800 0.400 N 1.151 T: 7 4.566 1.733 0.693 0.559 0.500 0.333 N 1.200 7 residues pruned to eliminate duplicates U: 10 3.694 1.536 0.278 0.255 0.667 0.444 N 1.246 5 residues pruned to eliminate duplicates V: 6 3.132 1.291 0.483 0.451 0.800 0.400 O 0.962 6 residues pruned to eliminate duplicates W: 7 5.255 1.559 0.297 0.621 0.833 0.333 CB 1.136 X: 9 4.183 1.337 0.286 0.664 1.000 0.500 CB 0.738 8 residues pruned to eliminate duplicates Y: 6 2.795 1.720 0.427 0.443 0.600 0.400 N 0.900 Z: 10 4.463 1.900 0.382 0.307 0.778 0.333 CB 0.903 9 residues pruned to eliminate duplicates Z: 8 2.079 1.434 0.220 0.495 1.000 0.571 CB 0.451 Z: 6 4.972 1.844 -0.074 0.665 0.800 0.400 CB 1.397 4 residues pruned to eliminate duplicates Z: 6 3.037 1.118 0.285 0.577 1.000 0.600 CA 0.878 Using tripeptides from previous cycle as seeds Z: 7 5.537 1.575 0.650 0.508 1.000 0.667 CB 0.863 Z: 6 4.921 1.569 0.928 0.418 1.000 0.800 CB 0.793 Z: 6 4.297 1.321 0.579 0.322 1.000 1.000 CB 1.121 7 residues pruned to eliminate duplicates Z: 9 4.860 1.353 0.364 0.707 1.000 1.000 N 0.772 Z: 11 5.782 1.329 0.295 0.779 1.000 0.500 N 0.830 9 residues pruned to eliminate duplicates Z: 11 7.052 1.531 0.160 0.809 1.000 0.900 N 0.960 10 residues pruned to eliminate duplicates Z: 8 6.444 1.577 0.304 0.668 1.000 0.429 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 3.113 1.921 0.291 0.422 0.800 0.600 N 0.761 4 residues pruned to eliminate duplicates Z: 10 7.149 1.767 0.034 0.744 0.889 0.778 N 1.179 12 residues pruned to eliminate duplicates Z: 9 10.574 1.774 0.578 0.612 0.875 0.500 CB 1.373 10 residues pruned to eliminate duplicates Z: 7 11.970 1.950 0.501 0.750 1.000 0.667 CB 1.335 7 residues pruned to eliminate duplicates 6 1.771 1.802 0.475 0.218 0.400 0.400 CB 1.039 ? Z: 7 12.130 1.894 0.952 0.673 1.000 0.500 CB 1.142 6 residues pruned to eliminate duplicates Z: 7 13.871 1.858 0.484 0.857 1.000 0.667 N 1.513 7 residues pruned to eliminate duplicates Z: 7 6.348 1.817 0.906 0.623 0.667 0.500 CB 1.000 7 residues pruned to eliminate duplicates Z: 13 6.328 1.833 0.341 0.425 0.750 0.417 CB 1.071 9 residues pruned to eliminate duplicates Z: 8 11.159 2.024 0.025 0.891 1.000 0.857 CB 1.461 7 residues pruned to eliminate duplicates Z: 8 13.532 2.042 0.247 0.837 1.000 0.857 CB 1.502 8 residues pruned to eliminate duplicates Z: 8 4.920 1.922 0.015 0.457 0.714 0.571 N 1.394 8 residues pruned to eliminate duplicates Z: 9 16.055 2.024 0.377 0.865 1.000 0.750 CB 1.492 10 residues pruned to eliminate duplicates Z: 10 15.520 1.892 0.347 0.873 1.000 0.778 CB 1.478 9 residues pruned to eliminate duplicates Z: 8 14.516 2.098 0.578 0.746 0.857 0.714 N 1.551 8 residues pruned to eliminate duplicates Z: 14 8.935 1.907 0.360 0.458 0.769 0.385 CB 1.297 14 residues pruned to eliminate duplicates Z: 10 6.919 1.939 0.141 0.575 0.778 0.667 CB 1.247 10 residues pruned to eliminate duplicates Z: 13 14.313 2.198 0.161 0.677 0.833 0.417 CB 1.651 6 residues pruned to eliminate duplicates Z: 11 25.643 2.444 0.385 0.862 1.000 0.600 CB 1.759 13 residues pruned to eliminate duplicates Z: 13 20.612 2.227 0.410 0.897 1.000 0.750 CB 1.356 13 residues pruned to eliminate duplicates Z: 11 20.893 2.433 0.084 0.886 1.000 0.900 CB 1.808 11 residues pruned to eliminate duplicates Z: 11 29.858 2.427 0.529 0.907 1.000 0.700 CB 1.809 11 residues pruned to eliminate duplicates Z: 11 23.387 2.340 0.399 0.869 0.900 0.800 CB 1.833 11 residues pruned to eliminate duplicates Z: 13 15.989 2.294 0.480 0.672 0.750 0.667 CB 1.547 13 residues pruned to eliminate duplicates Z: 15 16.607 2.124 0.276 0.611 0.857 0.714 CB 1.720 15 residues pruned to eliminate duplicates Z: 15 11.321 2.101 0.588 0.510 0.643 0.500 CB 1.397 15 residues pruned to eliminate duplicates 65 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 8 D: 7 E: 18 F: 7 G: 10 CC for partial structure against native data = 10.72 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.517, Connect. = 0.564 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.666 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.543, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.539, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.535, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1548 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 214 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 20.506 2.442 0.623 0.774 1.000 0.571 CB 1.536 B: 9 8.355 2.176 0.065 0.780 0.875 0.750 CB 1.137 C: 8 8.052 2.062 0.051 0.698 0.714 0.571 CB 1.641 8 residues pruned to eliminate duplicates D: 12 10.793 1.990 -0.112 0.831 0.909 0.818 CB 1.522 9 residues pruned to eliminate duplicates E: 8 16.128 2.240 0.538 0.747 0.714 0.571 CB 1.987 8 residues pruned to eliminate duplicates F: 8 12.041 2.124 0.374 0.836 1.000 0.714 CB 1.167 G: 6 17.589 2.388 0.703 0.796 1.000 0.600 CB 1.493 H: 8 16.632 2.137 0.821 0.864 0.857 0.857 CB 1.381 9 residues pruned to eliminate duplicates I: 7 9.007 2.023 -0.064 0.848 1.000 0.833 CB 1.441 5 residues pruned to eliminate duplicates J: 10 14.609 2.104 0.437 0.879 0.889 0.889 CB 1.314 7 residues pruned to eliminate duplicates 7 1.937 1.295 0.147 0.728 0.833 0.500 CB 0.521 ? K: 9 15.416 2.249 0.494 0.809 0.875 0.750 CB 1.415 9 residues pruned to eliminate duplicates L: 9 7.889 1.836 0.501 0.412 0.875 0.500 N 1.269 9 residues pruned to eliminate duplicates 6 1.548 1.192 0.631 0.391 1.000 0.800 CB 0.400 ? 6 1.435 1.562 0.467 0.440 0.400 0.400 C 0.745 ? 7 1.999 1.726 -0.298 0.666 0.667 0.500 CB 0.867 ? M: 6 3.378 1.664 -0.119 0.490 1.000 0.600 CB 1.041 N: 12 12.091 2.018 -0.027 0.849 1.000 0.818 CB 1.377 11 residues pruned to eliminate duplicates O: 13 9.843 1.761 0.027 0.691 1.000 0.667 CB 1.319 13 residues pruned to eliminate duplicates 6 1.841 1.247 0.577 0.308 0.600 0.200 CB 0.864 ? P: 7 3.597 1.751 0.809 0.296 0.667 0.333 CB 0.873 Q: 14 7.052 1.602 0.108 0.637 0.846 0.615 CB 1.145 R: 10 8.917 1.713 0.482 0.470 0.889 0.778 O 1.359 S: 11 16.927 1.995 0.401 0.847 1.000 0.700 CB 1.422 12 residues pruned to eliminate duplicates T: 10 2.539 1.511 0.366 0.315 0.667 0.556 CB 0.754 U: 6 4.465 1.350 0.861 0.427 1.000 0.600 N 0.857 V: 13 5.278 1.681 0.344 0.408 0.833 0.750 CB 0.892 13 residues pruned to eliminate duplicates 6 1.814 1.629 -0.100 0.272 1.000 1.000 CB 0.717 ? W: 10 3.424 1.568 0.633 0.203 0.556 0.333 CB 1.141 X: 7 8.874 2.180 0.780 0.492 0.667 0.333 CB 1.411 Y: 7 2.398 1.199 0.335 0.556 0.833 0.500 CB 0.695 Z: 7 2.471 1.487 0.708 0.373 0.500 0.333 CB 0.910 Z: 7 2.292 1.535 0.286 0.249 0.667 0.333 CB 0.949 Z: 7 3.079 1.366 0.708 0.491 0.667 0.500 N 0.815 Z: 6 5.398 1.342 0.439 0.545 1.000 0.600 CB 1.196 Z: 9 4.784 1.631 0.471 0.264 0.750 0.375 N 1.230 Using tripeptides from previous cycle as seeds Z: 10 7.401 2.095 0.494 0.425 0.667 0.222 CB 1.278 9 residues pruned to eliminate duplicates Z: 10 18.972 2.305 0.465 0.790 0.889 0.556 CB 1.633 10 residues pruned to eliminate duplicates Z: 10 16.093 2.125 0.619 0.821 0.889 0.667 CB 1.328 10 residues pruned to eliminate duplicates Z: 12 14.063 2.101 0.640 0.563 0.909 0.545 N 1.274 12 residues pruned to eliminate duplicates Z: 8 12.153 2.201 0.936 0.730 0.857 0.571 N 1.022 8 residues pruned to eliminate duplicates Z: 10 8.425 2.045 0.669 0.668 0.889 0.444 N 0.793 10 residues pruned to eliminate duplicates Z: 10 12.525 2.080 0.435 0.696 0.778 0.667 CB 1.504 10 residues pruned to eliminate duplicates Z: 6 3.784 1.679 0.088 0.511 0.800 0.400 CB 1.145 Z: 8 2.326 1.051 0.665 0.444 0.857 0.429 N 0.621 Z: 7 5.842 1.760 0.385 0.511 1.000 0.667 CB 0.968 10 residues pruned to eliminate duplicates Z: 7 5.151 1.793 0.497 0.424 1.000 0.333 CB 0.848 6 residues pruned to eliminate duplicates Z: 7 5.775 1.606 0.551 0.524 0.833 0.500 CB 1.109 Z: 13 10.206 1.540 0.704 0.686 0.917 0.583 N 1.033 7 residues pruned to eliminate duplicates Z: 9 7.998 1.555 0.584 0.674 1.000 0.625 N 0.977 9 residues pruned to eliminate duplicates Z: 8 4.631 1.778 0.438 0.476 0.714 0.429 CB 0.982 8 residues pruned to eliminate duplicates Z: 11 6.684 1.664 0.554 0.442 0.800 0.400 N 1.085 11 residues pruned to eliminate duplicates 7 1.844 1.577 0.668 0.505 0.667 0.500 CB 0.427 ? Z: 6 5.554 1.649 0.561 0.392 1.000 0.800 CA 1.081 Z: 11 9.271 1.636 0.887 0.744 0.900 0.700 N 0.849 8 residues pruned to eliminate duplicates Z: 8 7.317 1.623 0.422 0.767 0.857 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 12 10.717 1.672 0.702 0.847 0.909 0.545 N 0.927 17 residues pruned to eliminate duplicates Z: 9 10.227 1.777 0.443 0.776 1.000 0.750 N 1.105 9 residues pruned to eliminate duplicates Z: 6 8.929 1.766 0.486 0.696 1.000 0.800 CB 1.272 6 residues pruned to eliminate duplicates Z: 8 7.746 1.599 0.711 0.855 1.000 0.714 N 0.790 8 residues pruned to eliminate duplicates Z: 7 3.104 1.547 0.306 0.593 0.833 0.667 CB 0.689 Z: 11 22.878 2.107 0.560 0.872 1.000 0.700 CB 1.605 11 residues pruned to eliminate duplicates Z: 12 14.262 1.972 0.154 0.825 1.000 0.727 CB 1.426 12 residues pruned to eliminate duplicates Z: 12 19.425 2.024 0.368 0.873 1.000 0.818 CB 1.541 12 residues pruned to eliminate duplicates Z: 10 13.516 2.272 -0.083 0.881 1.000 0.778 CB 1.566 10 residues pruned to eliminate duplicates Z: 11 12.273 2.122 0.054 0.783 0.900 0.800 CB 1.503 11 residues pruned to eliminate duplicates Z: 12 15.523 2.079 0.184 0.812 1.000 0.727 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 14.592 1.970 0.332 0.704 0.917 0.583 CB 1.455 13 residues pruned to eliminate duplicates Z: 10 13.436 2.269 0.155 0.840 0.889 0.778 CB 1.434 10 residues pruned to eliminate duplicates 64 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 8 E: 17 F: 7 G: 11 CC for partial structure against native data = 9.52 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.537, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.610 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.645 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.656 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.665 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.670 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.677 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.679 for dens.mod. cycle 9 = 0.300, Contrast = 0.544, Connect. = 0.681 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 614 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.391 2.015 0.393 0.782 0.833 0.667 CB 1.415 B: 7 7.388 1.976 0.259 0.683 1.000 0.500 CB 1.025 C: 8 12.013 2.256 0.446 0.706 0.714 0.714 CB 1.615 6 residues pruned to eliminate duplicates D: 8 9.640 2.129 0.109 0.880 1.000 1.000 CB 1.118 E: 7 4.010 1.780 -0.082 0.566 0.833 0.667 CB 1.128 F: 12 4.639 1.494 0.721 0.322 0.545 0.182 N 1.214 G: 8 8.186 1.788 0.283 0.860 1.000 0.857 CB 0.992 H: 6 8.182 2.089 0.819 0.774 0.800 0.400 CB 0.945 5 residues pruned to eliminate duplicates I: 9 17.245 2.120 0.740 0.803 0.750 0.625 CB 1.692 J: 8 5.327 1.809 -0.282 0.770 1.000 1.000 CB 1.221 8 residues pruned to eliminate duplicates K: 9 9.913 1.853 0.630 0.866 0.750 0.500 N 1.133 L: 8 12.857 2.153 0.094 0.867 1.000 0.714 CB 1.509 8 residues pruned to eliminate duplicates M: 7 3.034 1.549 0.286 0.368 1.000 0.667 CB 0.716 N: 7 4.676 2.034 0.736 0.385 0.667 0.167 CB 0.916 O: 11 10.314 1.830 0.558 0.875 0.900 0.900 CB 0.924 11 residues pruned to eliminate duplicates P: 8 2.952 1.589 0.002 0.532 0.857 0.429 CB 0.792 7 residues pruned to eliminate duplicates Q: 11 7.620 1.932 0.669 0.576 0.600 0.600 CB 1.158 17 residues pruned to eliminate duplicates R: 13 3.923 1.452 0.315 0.414 0.833 0.500 CB 0.779 S: 7 3.526 1.639 1.017 0.269 0.500 0.333 CB 1.132 T: 9 5.076 1.526 0.540 0.360 0.875 0.500 N 1.015 6 residues pruned to eliminate duplicates 6 1.577 1.471 0.148 0.280 0.600 0.200 N 0.892 ? U: 10 2.511 1.278 0.394 0.320 0.889 0.444 CB 0.645 V: 6 3.293 1.310 0.634 0.411 0.800 0.600 O 0.944 W: 8 2.036 1.243 0.172 0.347 0.714 0.571 N 0.873 X: 7 2.175 1.554 0.785 0.385 0.500 0.333 CB 0.724 Y: 7 4.019 1.282 0.288 0.643 1.000 0.667 CB 0.870 Z: 7 3.821 1.627 0.540 0.246 0.667 0.500 O 1.251 Z: 7 3.995 1.543 0.869 0.263 0.667 0.667 CB 1.112 Z: 6 2.340 1.731 0.060 0.159 0.600 0.600 O 1.442 Using tripeptides from previous cycle as seeds Z: 10 21.037 2.284 0.704 0.745 0.889 0.667 CB 1.628 9 residues pruned to eliminate duplicates Z: 10 17.127 2.178 0.564 0.684 0.889 0.444 CB 1.592 11 residues pruned to eliminate duplicates Z: 9 20.293 2.302 0.674 0.807 0.875 0.750 CB 1.629 8 residues pruned to eliminate duplicates Z: 8 23.146 2.568 0.766 0.851 0.857 0.714 CB 1.666 9 residues pruned to eliminate duplicates Z: 12 16.213 1.974 0.501 0.764 0.909 0.545 CB 1.435 12 residues pruned to eliminate duplicates Z: 11 18.387 2.247 0.831 0.597 0.900 0.300 CB 1.431 11 residues pruned to eliminate duplicates Z: 7 5.982 1.735 0.221 0.617 0.833 0.667 CB 1.238 6 residues pruned to eliminate duplicates Z: 8 3.427 1.589 0.560 0.539 0.857 0.429 CB 0.587 Z: 6 6.863 1.914 0.778 0.453 1.000 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 10 6.192 1.663 0.506 0.455 1.000 0.444 CB 0.863 7 residues pruned to eliminate duplicates Z: 9 8.424 1.606 0.419 0.702 1.000 0.625 N 1.087 Z: 7 4.404 1.358 0.746 0.474 0.667 0.333 N 1.167 7 residues pruned to eliminate duplicates Z: 7 5.153 1.562 0.724 0.406 0.833 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 11 6.470 1.695 0.662 0.553 0.800 0.500 N 0.862 8 residues pruned to eliminate duplicates Z: 8 6.729 1.536 0.505 0.779 0.857 0.857 N 1.003 9 residues pruned to eliminate duplicates 6 -0.046 1.210 1.278 0.835 1.000 0.600 N-0.006 ? Z: 9 8.828 1.784 0.695 0.740 0.875 0.375 CB 0.951 6 residues pruned to eliminate duplicates Z: 11 9.784 1.664 0.554 0.695 0.900 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 7 9.118 1.631 0.983 0.759 0.833 0.500 CB 1.097 7 residues pruned to eliminate duplicates Z: 9 8.149 1.741 0.593 0.781 0.875 0.625 N 0.927 8 residues pruned to eliminate duplicates Z: 10 8.223 1.665 0.511 0.806 1.000 0.667 N 0.834 9 residues pruned to eliminate duplicates Z: 7 6.487 1.660 0.265 0.705 1.000 0.333 CB 1.047 5 residues pruned to eliminate duplicates Z: 6 6.905 1.607 0.089 0.822 1.000 0.600 O 1.335 6 residues pruned to eliminate duplicates Z: 7 7.564 1.729 0.206 0.769 1.000 0.667 CB 1.168 Z: 10 15.621 2.041 0.202 0.904 1.000 0.778 CB 1.512 11 residues pruned to eliminate duplicates Z: 11 13.258 1.901 0.301 0.839 0.900 0.600 N 1.406 12 residues pruned to eliminate duplicates Z: 9 15.819 2.201 0.270 0.881 1.000 0.750 CB 1.450 8 residues pruned to eliminate duplicates Z: 10 15.347 2.075 0.193 0.886 1.000 0.667 CB 1.492 10 residues pruned to eliminate duplicates Z: 10 9.608 2.047 0.213 0.561 0.889 0.556 N 1.368 10 residues pruned to eliminate duplicates Z: 11 9.784 2.057 0.241 0.630 1.000 0.500 CB 1.073 11 residues pruned to eliminate duplicates Z: 15 11.257 1.774 0.260 0.555 1.000 0.714 CB 1.276 15 residues pruned to eliminate duplicates Z: 12 10.736 2.016 0.199 0.551 0.909 0.636 CB 1.401 12 residues pruned to eliminate duplicates Z: 11 11.383 2.027 0.111 0.779 1.000 0.600 CB 1.250 11 residues pruned to eliminate duplicates 70 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 7 E: 11 F: 18 G: 11 CC for partial structure against native data = 8.84 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.531, Connect. = 0.564 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.649 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.659 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.670 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.673 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.676 for dens.mod. cycle 8 = 0.300, Contrast = 0.546, Connect. = 0.680 for dens.mod. cycle 9 = 0.300, Contrast = 0.543, Connect. = 0.681 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1529 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 22.512 2.262 0.397 0.880 1.000 0.875 CB 1.825 B: 10 13.748 2.096 0.754 0.604 0.778 0.667 O 1.452 10 residues pruned to eliminate duplicates C: 9 17.749 2.271 0.610 0.903 1.000 0.875 CB 1.223 9 residues pruned to eliminate duplicates D: 9 6.137 1.640 0.026 0.825 1.000 0.625 CB 0.973 E: 7 19.919 2.312 0.873 0.802 1.000 0.833 CB 1.443 F: 8 9.781 1.789 0.739 0.802 0.857 0.714 N 1.065 G: 6 4.076 1.288 0.771 0.539 0.800 0.400 CA 0.962 H: 8 3.626 1.564 0.254 0.510 0.714 0.429 CB 0.968 I: 8 3.983 1.711 0.210 0.474 0.714 0.714 CB 1.045 J: 6 2.201 1.460 0.326 0.493 1.000 0.600 CB 0.512 K: 8 8.540 1.750 0.332 0.796 1.000 0.571 CB 1.068 7 1.348 1.108 0.504 0.231 0.667 0.167 O 0.677 ? L: 6 2.114 1.553 0.345 0.201 0.600 0.200 N 1.077 M: 6 2.499 1.346 0.059 0.570 0.800 0.800 CB 0.916 8 residues pruned to eliminate duplicates N: 6 2.089 1.170 0.527 0.330 1.000 0.600 N 0.630 Using tripeptides from previous cycle as seeds O: 7 2.552 1.304 0.255 0.336 0.833 0.333 N 0.913 P: 10 18.816 2.085 0.671 0.761 0.889 0.333 CB 1.606 10 residues pruned to eliminate duplicates Q: 9 17.753 2.326 0.414 0.669 0.875 0.500 CB 1.867 9 residues pruned to eliminate duplicates R: 10 9.900 2.273 0.764 0.459 0.556 0.444 N 1.544 10 residues pruned to eliminate duplicates S: 10 11.830 2.210 0.559 0.472 0.667 0.000 N 1.766 10 residues pruned to eliminate duplicates T: 7 26.672 2.505 1.054 0.724 1.000 0.667 CB 1.730 9 residues pruned to eliminate duplicates U: 10 23.780 2.280 0.891 0.798 0.889 0.444 CB 1.593 10 residues pruned to eliminate duplicates V: 10 18.154 2.114 0.516 0.865 0.889 0.667 O 1.556 10 residues pruned to eliminate duplicates W: 8 20.456 2.362 0.398 0.849 1.000 0.429 CB 1.735 8 residues pruned to eliminate duplicates X: 7 3.039 1.395 0.280 0.433 0.667 0.667 O 1.117 Y: 8 7.277 1.769 0.507 0.568 1.000 0.714 CB 0.966 8 residues pruned to eliminate duplicates Z: 7 5.997 1.790 0.472 0.449 1.000 0.667 CB 0.979 7 residues pruned to eliminate duplicates Z: 9 4.834 1.709 0.201 0.487 0.875 0.625 CB 0.964 9 residues pruned to eliminate duplicates Z: 7 2.674 1.522 0.418 0.358 0.667 0.167 N 0.884 Z: 8 5.741 1.542 0.135 0.677 1.000 0.857 CB 1.053 Z: 8 5.106 1.461 0.251 0.657 1.000 0.429 N 0.912 6 residues pruned to eliminate duplicates Z: 7 6.110 1.584 0.513 0.828 1.000 1.000 N 0.784 6 residues pruned to eliminate duplicates Z: 6 7.902 1.691 1.048 0.796 1.000 0.600 N 0.788 Z: 8 4.797 1.552 1.092 0.607 0.714 0.429 N 0.706 8 residues pruned to eliminate duplicates Z: 12 4.595 1.627 0.186 0.362 0.909 0.273 CB 0.916 Z: 12 7.598 1.682 0.245 0.692 0.909 0.455 N 1.009 22 residues pruned to eliminate duplicates Z: 7 6.783 1.752 0.360 0.718 0.833 0.833 CB 1.144 7 residues pruned to eliminate duplicates Z: 6 5.991 1.498 0.066 0.844 1.000 0.800 N 1.249 6 residues pruned to eliminate duplicates Z: 9 6.648 1.973 0.299 0.571 0.625 0.250 N 1.370 9 residues pruned to eliminate duplicates Z: 7 6.453 2.012 0.231 0.588 0.667 0.667 N 1.466 Z: 10 13.608 1.893 0.424 0.896 1.000 0.667 N 1.205 15 residues pruned to eliminate duplicates Z: 8 13.156 2.102 0.253 0.863 1.000 1.000 N 1.385 8 residues pruned to eliminate duplicates Z: 6 7.272 2.138 0.007 0.827 0.800 0.800 N 1.423 6 residues pruned to eliminate duplicates Z: 7 11.506 2.176 0.376 0.628 0.833 0.500 CB 1.669 9 residues pruned to eliminate duplicates Z: 8 11.545 2.090 0.138 0.890 1.000 0.857 N 1.320 8 residues pruned to eliminate duplicates Z: 10 12.370 1.912 0.383 0.685 1.000 0.667 N 1.317 10 residues pruned to eliminate duplicates Z: 8 8.265 1.939 0.492 0.809 0.714 0.571 CB 1.155 8 residues pruned to eliminate duplicates 55 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 8 E: 19 F: 8 CC for partial structure against native data = 9.33 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.521, Connect. = 0.564 for dens.mod. cycle 1 = 0.300, Contrast = 0.593, Connect. = 0.605 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.659 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.546, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.543, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1552 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.259 1.538 0.429 0.837 1.000 0.800 N 1.257 B: 6 10.598 1.987 0.820 0.719 0.800 0.800 N 1.343 C: 10 15.327 2.049 0.631 0.797 0.778 0.667 CB 1.515 D: 9 8.474 1.859 0.266 0.842 0.875 0.750 CB 1.084 5 residues pruned to eliminate duplicates E: 9 18.435 2.082 1.057 0.855 0.875 0.625 CB 1.283 11 residues pruned to eliminate duplicates F: 9 11.048 1.699 0.667 0.794 1.000 0.750 N 1.066 10 residues pruned to eliminate duplicates G: 8 4.795 1.710 0.673 0.423 0.714 0.429 CB 0.960 H: 8 7.620 1.921 0.163 0.859 1.000 0.857 CB 0.949 8 residues pruned to eliminate duplicates I: 6 3.969 2.058 0.218 0.786 0.800 0.800 CB 0.688 5 residues pruned to eliminate duplicates J: 7 16.646 2.187 0.405 0.816 1.000 0.667 N 1.680 17 residues pruned to eliminate duplicates K: 8 6.153 1.771 0.163 0.514 1.000 0.571 CB 1.114 L: 7 2.856 1.961 0.237 0.266 0.833 0.333 CB 0.754 M: 6 2.981 1.259 0.362 0.404 1.000 0.600 CB 0.861 N: 6 6.430 1.566 0.346 0.489 1.000 0.600 CB 1.379 O: 6 6.148 1.444 0.876 0.500 0.800 0.400 C 1.268 P: 8 7.899 2.025 0.598 0.624 0.714 0.429 N 1.150 8 residues pruned to eliminate duplicates Q: 9 11.317 1.974 0.549 0.872 0.875 0.625 CB 1.090 R: 6 5.755 1.478 1.016 0.408 0.800 0.800 CB 1.188 S: 8 4.083 1.591 0.373 0.416 0.571 0.429 N 1.350 T: 8 13.008 2.199 0.000 0.863 1.000 0.857 CB 1.640 8 residues pruned to eliminate duplicates U: 7 4.727 1.631 0.913 0.245 0.667 0.500 O 1.245 V: 7 5.776 1.841 0.695 0.613 0.833 0.500 N 0.815 W: 7 2.262 1.368 0.384 0.480 0.833 0.667 CB 0.597 X: 8 5.623 1.301 1.055 0.547 0.857 0.714 CB 0.886 6 0.708 1.563 -0.577 0.450 0.800 0.400 CB 0.630 ? Y: 9 10.192 1.983 0.301 0.860 1.000 0.750 CB 1.027 8 residues pruned to eliminate duplicates Z: 6 2.295 1.290 0.022 0.389 1.000 0.600 CB 0.876 Z: 8 2.759 1.315 0.407 0.318 0.857 0.571 CB 0.804 Z: 10 3.526 1.460 0.422 0.338 0.667 0.444 CB 1.013 Z: 9 13.102 1.991 0.484 0.853 1.000 0.875 CB 1.159 8 residues pruned to eliminate duplicates Z: 7 4.759 1.486 0.430 0.564 0.833 0.667 N 1.031 Using tripeptides from previous cycle as seeds Z: 6 2.073 1.359 0.246 0.298 0.800 0.400 CB 0.858 Z: 10 18.001 2.184 0.393 0.763 0.889 0.556 N 1.757 9 residues pruned to eliminate duplicates Z: 8 19.584 2.223 0.772 0.792 1.000 0.714 CB 1.454 8 residues pruned to eliminate duplicates Z: 8 17.036 2.464 1.009 0.658 0.714 0.286 N 1.573 8 residues pruned to eliminate duplicates Z: 9 22.630 2.296 0.806 0.810 0.875 0.625 CB 1.683 9 residues pruned to eliminate duplicates Z: 8 27.980 2.510 0.866 0.847 1.000 0.857 CB 1.677 9 residues pruned to eliminate duplicates Z: 6 7.591 2.081 0.527 0.632 1.000 0.400 CB 0.944 6 residues pruned to eliminate duplicates Z: 8 4.821 1.765 0.547 0.527 0.857 0.571 CB 0.758 6 residues pruned to eliminate duplicates Z: 8 6.865 1.617 0.474 0.775 1.000 0.857 CB 0.854 Z: 8 9.390 1.477 0.726 0.794 1.000 0.714 O 1.076 15 residues pruned to eliminate duplicates Z: 7 3.755 1.694 0.006 0.773 0.833 0.667 CB 0.848 4 residues pruned to eliminate duplicates Z: 11 8.079 1.564 0.455 0.746 0.900 0.700 CB 1.001 11 residues pruned to eliminate duplicates Z: 7 3.670 1.648 0.387 0.847 1.000 0.667 N 0.487 7 residues pruned to eliminate duplicates Z: 10 3.649 1.628 0.534 0.454 0.778 0.444 N 0.656 8 residues pruned to eliminate duplicates Z: 6 3.953 1.678 0.538 0.804 0.800 0.800 N 0.657 6 residues pruned to eliminate duplicates Z: 12 8.619 1.640 0.413 0.721 0.909 0.455 N 1.010 8 residues pruned to eliminate duplicates Z: 13 6.596 1.590 0.603 0.577 0.833 0.250 CB 0.832 13 residues pruned to eliminate duplicates Z: 11 9.670 1.843 0.706 0.377 0.800 0.300 N 1.387 11 residues pruned to eliminate duplicates Z: 7 11.982 1.918 0.519 0.812 1.000 0.667 CB 1.279 6 residues pruned to eliminate duplicates Z: 6 10.091 1.805 0.287 0.859 1.000 1.000 N 1.430 6 residues pruned to eliminate duplicates Z: 11 7.497 1.892 0.213 0.532 0.900 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 6 7.933 1.838 0.090 0.843 1.000 0.800 N 1.318 6 residues pruned to eliminate duplicates Z: 9 8.401 2.015 0.142 0.658 0.875 0.750 CB 1.274 8 residues pruned to eliminate duplicates Z: 9 13.478 2.003 0.367 0.797 1.000 0.750 CB 1.341 7 residues pruned to eliminate duplicates Z: 12 8.780 1.708 0.332 0.719 1.000 0.636 CB 0.954 12 residues pruned to eliminate duplicates Z: 9 13.916 2.111 0.358 0.874 1.000 0.750 CB 1.250 18 residues pruned to eliminate duplicates Z: 9 12.023 1.917 0.686 0.828 1.000 0.625 CB 0.990 9 residues pruned to eliminate duplicates Z: 8 10.373 2.008 0.340 0.871 1.000 0.857 CB 1.063 8 residues pruned to eliminate duplicates 63 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 8 E: 9 F: 18 G: 9 CC for partial structure against native data = 9.53 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.547, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.622, Connect. = 0.615 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.651 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.660 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.580, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.673 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.676 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.678 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.680 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1540 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.947 2.301 0.141 0.535 0.600 0.600 CB 1.357 B: 11 5.498 1.630 0.377 0.237 0.900 0.700 N 1.168 C: 8 14.309 2.117 0.924 0.674 0.714 0.143 O 1.583 D: 7 19.207 2.347 0.964 0.817 0.667 0.167 CB 1.937 7 residues pruned to eliminate duplicates E: 8 8.512 1.757 0.122 0.753 1.000 0.857 O 1.303 F: 7 2.592 1.579 0.168 0.815 0.833 0.667 CB 0.524 G: 7 7.732 1.936 0.426 0.817 0.833 0.667 CB 1.041 6 residues pruned to eliminate duplicates H: 9 7.523 1.879 -0.101 0.848 1.000 0.750 N 1.168 I: 7 2.253 1.404 0.251 0.357 0.667 0.500 O 0.916 J: 6 5.828 1.595 0.697 0.646 1.000 0.400 CB 0.840 K: 9 11.144 1.947 0.299 0.758 0.875 0.625 N 1.415 10 residues pruned to eliminate duplicates L: 8 6.841 1.824 1.004 0.465 0.714 0.571 CB 1.027 7 residues pruned to eliminate duplicates M: 8 4.301 1.719 0.155 0.732 0.714 0.286 CB 0.930 N: 8 4.264 1.884 0.079 0.815 0.857 0.714 CB 0.703 8 residues pruned to eliminate duplicates 6 1.700 1.352 0.027 0.423 0.600 0.600 N 0.989 ? 6 1.161 1.242 0.447 0.282 0.600 0.400 CB 0.616 ? O: 11 3.136 1.449 0.594 0.331 0.800 0.400 CB 0.646 P: 8 8.567 1.781 0.950 0.804 0.857 0.571 N 0.835 8 residues pruned to eliminate duplicates Q: 7 2.904 1.589 0.073 0.248 0.833 0.333 N 1.115 R: 8 6.027 1.658 0.330 0.652 0.714 0.429 N 1.255 S: 6 5.652 1.844 -0.119 0.867 1.000 1.000 CB 1.138 T: 6 3.046 1.301 0.410 0.449 1.000 0.800 CB 0.782 U: 11 5.410 1.651 0.445 0.451 0.800 0.500 CB 0.943 11 residues pruned to eliminate duplicates 6 1.743 1.497 0.483 0.206 0.600 0.200 CB 0.829 ? V: 6 4.509 1.358 0.848 0.439 0.800 0.600 N 1.069 W: 6 2.697 1.281 0.242 0.450 1.000 0.800 CB 0.798 X: 6 2.477 1.183 0.233 0.298 1.000 0.400 O 0.951 Using tripeptides from previous cycle as seeds Y: 8 20.732 2.366 0.791 0.729 0.857 0.571 CB 1.755 8 residues pruned to eliminate duplicates Z: 7 27.765 2.654 0.790 0.839 0.833 0.667 CB 2.139 8 residues pruned to eliminate duplicates Z: 7 25.020 2.606 0.488 0.781 1.000 0.667 N 2.057 7 residues pruned to eliminate duplicates Z: 8 18.287 2.434 0.665 0.808 0.857 0.714 CB 1.521 7 residues pruned to eliminate duplicates Z: 9 17.305 2.219 0.746 0.814 0.875 0.750 CB 1.373 9 residues pruned to eliminate duplicates Z: 8 17.044 2.331 0.577 0.709 1.000 0.714 CB 1.450 8 residues pruned to eliminate duplicates Z: 9 8.732 1.922 0.319 0.402 1.000 0.500 CB 1.349 8 residues pruned to eliminate duplicates Z: 9 7.051 1.804 0.443 0.576 1.000 0.625 CB 0.890 9 residues pruned to eliminate duplicates Z: 8 7.481 1.884 0.292 0.589 1.000 0.714 CB 1.067 8 residues pruned to eliminate duplicates Z: 8 6.114 1.501 0.554 0.640 0.857 0.571 CB 1.014 Z: 7 4.315 1.486 0.053 0.662 1.000 0.833 CB 0.969 7 residues pruned to eliminate duplicates Z: 7 4.833 1.557 0.362 0.594 0.833 0.667 CB 1.021 Z: 9 4.845 1.649 0.073 0.791 1.000 0.750 CB 0.750 4 residues pruned to eliminate duplicates Z: 15 7.463 1.554 0.059 0.778 0.929 0.714 N 1.021 9 residues pruned to eliminate duplicates Z: 15 8.605 1.535 0.474 0.771 0.857 0.643 CB 0.934 15 residues pruned to eliminate duplicates Z: 9 8.996 1.652 0.443 0.773 1.000 0.500 N 1.049 9 residues pruned to eliminate duplicates Z: 6 7.546 1.947 0.195 0.757 1.000 0.200 N 1.154 6 residues pruned to eliminate duplicates Z: 7 8.931 1.858 0.272 0.509 1.000 0.500 CB 1.529 7 residues pruned to eliminate duplicates Z: 7 6.650 1.734 0.712 0.603 0.667 0.500 N 1.244 7 residues pruned to eliminate duplicates Z: 12 9.066 1.700 0.589 0.594 0.909 0.636 CB 1.017 12 residues pruned to eliminate duplicates Z: 8 6.049 1.745 0.538 0.680 0.714 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 8 13.572 2.221 0.171 0.806 1.000 0.857 N 1.509 8 residues pruned to eliminate duplicates Z: 9 13.659 2.171 0.217 0.848 1.000 0.750 CB 1.355 8 residues pruned to eliminate duplicates Z: 10 10.723 1.953 0.308 0.738 0.889 0.444 CB 1.272 10 residues pruned to eliminate duplicates Z: 7 11.097 2.156 0.647 0.616 0.833 0.333 N 1.373 8 residues pruned to eliminate duplicates Z: 9 11.423 1.990 0.333 0.877 1.000 0.625 CB 1.105 9 residues pruned to eliminate duplicates Z: 12 8.889 1.685 0.555 0.676 0.818 0.727 CB 1.064 12 residues pruned to eliminate duplicates 61 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 8 E: 9 F: 18 G: 8 CC for partial structure against native data = 9.90 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.543, Connect. = 0.562 for dens.mod. cycle 1 = 0.301, Contrast = 0.617, Connect. = 0.609 for dens.mod. cycle 2 = 0.302, Contrast = 0.630, Connect. = 0.648 for dens.mod. cycle 3 = 0.302, Contrast = 0.612, Connect. = 0.656 for dens.mod. cycle 4 = 0.302, Contrast = 0.600, Connect. = 0.665 for dens.mod. cycle 5 = 0.302, Contrast = 0.591, Connect. = 0.669 for dens.mod. cycle 6 TimeTaking 88.8