++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:00:16 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vky-3.0-parrot-hancs/1vky-3.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vky-3.0-parrot-hancs/1vky-3.0-parrot-hancs.ins Phases from ./1vky-3.0-parrot-hancs/1vky-3.0-parrot-hancs.phi Native data from ./1vky-3.0-parrot-hancs/1vky-3.0-parrot-hancs.hkl Listing output to ./1vky-3.0-parrot-hancs/1vky-3.0-parrot-hancs.lst Phases output to ./1vky-3.0-parrot-hancs/1vky-3.0-parrot-hancs.phs Poly-Ala trace output to ./1vky-3.0-parrot-hancs/1vky-3.0-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: I 2 2 2 Allowed origin shift code: 15 19666 Reflections read from file ./1vky-3.0-parrot-hancs/1vky-3.0-parrot-hancs.phi 19666 Reflections read from file ./1vky-3.0-parrot-hancs/1vky-3.0-parrot-hancs.hkl 19666 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000262h^2 +0.000072k^2 +0.000217l^2 +0.000000kl +0.000000hl +0.000000hk 47 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 33 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.673 = 0.300, Contrast = 0.468, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.645 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.675 for dens.mod. cycle 3 = 0.300, Contrast = 0.743, Connect. = 0.688 for dens.mod. cycle 4 = 0.300, Contrast = 0.773, Connect. = 0.695 for dens.mod. cycle 5 = 0.300, Contrast = 0.794, Connect. = 0.701 for dens.mod. cycle 6 = 0.300, Contrast = 0.809, Connect. = 0.706 for dens.mod. cycle 7 = 0.300, Contrast = 0.821, Connect. = 0.709 for dens.mod. cycle 8 = 0.300, Contrast = 0.829, Connect. = 0.712 for dens.mod. cycle 9 = 0.300, Contrast = 0.835, Connect. = 0.713 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1517 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 419 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 8.012 1.734 0.650 0.519 0.636 0.545 N 1.302 B: 18 11.094 1.708 0.409 0.427 0.824 0.412 CB 1.465 C: 16 16.945 1.735 0.825 0.801 0.800 0.667 O 1.327 D: 7 5.367 1.775 0.189 0.387 0.833 0.333 CB 1.404 E: 8 4.494 1.722 0.337 0.606 0.857 0.429 O 0.778 F: 18 10.214 1.762 0.594 0.335 0.824 0.588 CB 1.282 18 residues pruned to eliminate duplicates G: 7 2.224 1.701 -0.016 0.254 0.667 0.500 CB 1.078 H: 10 5.051 1.769 0.423 0.366 0.667 0.222 CB 1.159 I: 6 3.594 1.566 0.976 0.394 0.600 0.200 CB 0.968 J: 14 13.899 1.681 0.686 0.827 0.846 0.615 CB 1.211 8 residues pruned to eliminate duplicates K: 12 9.274 1.490 0.462 0.723 0.909 0.636 CB 1.154 6 1.465 1.577 0.345 0.274 0.600 0.600 CB 0.665 ? L: 12 7.122 1.779 0.654 0.303 0.636 0.364 N 1.428 M: 8 9.111 1.669 0.562 0.634 0.857 0.857 O 1.359 N: 14 18.441 1.794 0.701 0.877 1.000 0.923 O 1.217 15 residues pruned to eliminate duplicates O: 7 8.842 1.666 0.952 0.682 1.000 0.500 CB 0.939 P: 9 5.102 1.486 0.479 0.463 0.875 0.750 O 0.974 Q: 19 6.642 1.519 0.412 0.340 0.722 0.333 N 1.203 R: 12 14.352 1.749 0.540 0.831 0.818 0.545 N 1.476 S: 14 8.388 1.783 0.424 0.489 0.615 0.385 O 1.506 T: 14 16.586 1.579 0.773 0.867 1.000 0.692 CB 1.202 U: 9 9.692 1.741 0.764 0.760 0.750 0.500 O 1.180 V: 7 5.605 1.534 0.516 0.615 1.000 0.667 CB 0.883 W: 6 2.329 1.563 0.404 0.423 0.400 0.400 O 1.286 X: 11 5.987 1.521 0.392 0.607 0.700 0.300 O 1.153 10 residues pruned to eliminate duplicates Y: 9 16.275 1.812 0.742 0.860 1.000 1.000 CB 1.341 9 residues pruned to eliminate duplicates Z: 6 2.631 1.543 -0.070 0.566 0.800 0.600 CB 0.962 Z: 13 13.471 1.804 0.438 0.860 0.750 0.333 N 1.470 24 residues pruned to eliminate duplicates Z: 9 12.478 1.755 0.664 0.847 0.875 0.625 CB 1.281 9 residues pruned to eliminate duplicates Z: 11 9.399 1.738 0.736 0.522 0.700 0.600 CB 1.377 12 residues pruned to eliminate duplicates Z: 8 9.344 1.577 0.782 0.687 1.000 0.571 CB 1.059 Z: 7 4.583 1.407 0.292 0.499 0.833 0.500 CB 1.237 Z: 16 15.091 1.664 0.523 0.851 0.867 0.400 N 1.314 15 residues pruned to eliminate duplicates Z: 7 3.676 1.432 0.560 0.244 0.833 0.500 N 1.085 Z: 9 5.464 1.781 0.194 0.421 0.750 0.625 CB 1.315 Z: 7 4.334 1.580 0.605 0.796 1.000 0.833 CB 0.538 Z: 10 6.503 1.601 0.722 0.430 0.778 0.556 N 1.086 Z: 6 6.610 1.847 0.220 0.604 1.000 1.000 O 1.188 9 residues pruned to eliminate duplicates Z: 9 4.715 1.537 0.439 0.515 0.750 0.375 CB 0.990 Z: 7 6.834 1.720 0.402 0.621 0.833 0.500 N 1.239 Z: 9 3.207 1.668 -0.085 0.406 0.750 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 8 3.947 1.670 0.557 0.280 0.571 0.571 N 1.287 Z: 7 7.361 1.706 0.542 0.594 0.833 0.667 CB 1.253 Z: 6 2.442 1.319 0.937 0.282 0.600 0.400 N 0.911 6 1.129 1.722 0.468 0.488 0.600 0.600 CB 0.337 ? Z: 6 4.145 1.530 0.153 0.527 0.800 0.600 N 1.279 Z: 7 2.259 1.678 0.115 0.144 0.667 0.333 CB 1.148 Z: 6 3.419 1.658 0.404 0.427 0.600 0.400 N 1.181 Z: 11 15.334 1.712 0.748 0.872 1.000 0.900 O 1.181 7 residues pruned to eliminate duplicates Z: 6 6.029 1.806 0.697 0.562 0.600 0.600 O 1.381 6 residues pruned to eliminate duplicates Z: 11 3.652 1.616 0.532 0.301 0.600 0.400 O 0.971 Z: 16 13.127 1.684 0.685 0.677 0.733 0.333 O 1.385 16 residues pruned to eliminate duplicates 7 1.822 1.726 -0.038 0.411 0.667 0.333 CB 0.738 ? Z: 20 11.097 1.496 0.666 0.511 0.842 0.526 CB 1.199 Z: 15 12.996 1.754 0.722 0.444 0.857 0.571 CB 1.421 13 residues pruned to eliminate duplicates Z: 6 5.402 1.565 0.136 0.772 1.000 0.800 CB 1.068 Z: 14 14.663 1.807 0.671 0.796 0.692 0.538 O 1.502 23 residues pruned to eliminate duplicates Z: 9 6.291 1.524 0.507 0.692 0.875 0.625 CB 0.929 Z: 12 3.858 1.528 0.447 0.298 0.636 0.364 CB 1.036 Z: 7 7.391 1.822 0.170 0.492 1.000 0.833 CB 1.426 9 residues pruned to eliminate duplicates Z: 8 9.206 1.801 0.446 0.814 0.857 0.857 CB 1.186 8 residues pruned to eliminate duplicates Z: 10 7.607 1.582 0.449 0.785 0.778 0.667 O 1.108 Z: 7 5.056 1.494 0.799 0.523 0.667 0.667 N 1.127 Z: 14 9.057 1.393 0.509 0.891 0.923 0.846 O 0.930 Z: 6 8.080 1.377 0.837 0.848 1.000 1.000 CB 1.060 Z: 6 3.760 1.803 0.098 0.440 0.600 0.600 CB 1.507 3 residues pruned to eliminate duplicates Z: 7 2.035 1.439 0.582 0.247 0.500 0.500 CB 0.978 Z: 7 4.835 1.630 0.495 0.305 0.833 0.500 CB 1.208 Z: 14 11.489 1.718 0.495 0.558 0.846 0.462 N 1.386 Z: 8 5.021 1.607 0.427 0.319 0.857 0.571 N 1.179 Z: 9 6.271 1.518 0.885 0.784 0.750 0.500 CB 0.805 Z: 8 7.503 1.526 0.507 0.768 0.857 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 6 2.074 1.312 0.455 0.411 1.000 1.000 CB 0.533 Z: 8 3.247 1.346 0.222 0.333 1.000 0.571 O 0.896 Z: 6 3.837 1.476 -0.124 0.625 1.000 0.800 N 1.179 Z: 7 2.758 1.294 0.385 0.498 0.833 0.500 CB 0.755 7 1.707 1.332 -0.130 0.674 1.000 0.500 CB 0.513 ? Z: 6 6.027 1.606 0.648 0.299 1.000 0.600 CB 1.274 Z: 8 9.514 1.905 0.557 0.404 0.857 0.571 CB 1.564 8 residues pruned to eliminate duplicates Z: 7 5.166 1.420 1.004 0.592 0.833 0.833 CB 0.815 Z: 13 3.513 1.453 0.492 0.316 0.583 0.167 N 0.983 Z: 28 12.973 1.707 0.544 0.492 0.778 0.370 CB 1.228 30 residues pruned to eliminate duplicates Z: 6 6.015 1.858 0.363 0.447 0.800 0.600 O 1.403 6 residues pruned to eliminate duplicates Z: 9 6.009 1.593 0.360 0.515 0.875 0.625 CB 1.104 9 residues pruned to eliminate duplicates Z: 9 4.971 1.423 0.797 0.744 0.750 0.500 CB 0.736 9 residues pruned to eliminate duplicates Z: 7 2.777 1.242 0.203 0.516 0.833 0.667 CB 0.897 Z: 11 8.703 1.715 0.495 0.838 0.700 0.400 CB 1.146 11 residues pruned to eliminate duplicates Z: 9 8.848 1.689 0.522 0.629 0.875 0.750 CB 1.232 Z: 6 9.630 1.545 0.850 0.853 1.000 0.800 CB 1.114 6 residues pruned to eliminate duplicates Z: 22 5.025 1.646 0.372 0.254 0.714 0.476 CB 0.901 11 residues pruned to eliminate duplicates Z: 7 5.330 1.489 0.251 0.477 1.000 0.667 O 1.195 Z: 6 2.482 1.457 0.239 0.568 0.800 0.600 CB 0.719 Z: 13 7.297 1.617 0.522 0.318 0.833 0.417 N 1.255 16 residues pruned to eliminate duplicates Z: 9 5.856 1.587 0.364 0.511 0.750 0.625 CB 1.261 9 residues pruned to eliminate duplicates Z: 7 4.541 1.650 0.290 0.642 0.667 0.500 CB 1.144 19 residues pruned to eliminate duplicates Z: 17 6.309 1.551 0.679 0.260 0.625 0.188 CB 1.274 10 residues pruned to eliminate duplicates Z: 7 2.415 1.531 0.835 0.280 0.500 0.333 CB 0.900 Z: 11 7.677 1.716 0.704 0.449 0.700 0.300 CB 1.249 Z: 7 3.284 1.367 0.107 0.500 0.833 0.667 N 1.064 Z: 6 3.202 1.409 0.602 0.454 0.800 0.600 CB 0.831 Z: 11 4.456 1.614 0.200 0.421 0.700 0.300 CB 1.129 Z: 6 2.281 1.308 0.058 0.672 0.800 0.400 N 0.786 Z: 7 4.071 1.508 0.467 0.490 0.667 0.500 O 1.138 Z: 7 6.444 1.763 0.484 0.520 0.667 0.667 CB 1.478 Z: 10 4.878 1.826 0.102 0.329 0.778 0.333 CB 1.254 Z: 6 3.712 1.570 0.009 0.478 1.000 0.600 O 1.072 Z: 13 6.575 1.667 0.365 0.403 0.750 0.333 CB 1.233 13 residues pruned to eliminate duplicates Z: 6 2.482 1.594 0.051 0.308 0.600 0.400 O 1.368 Z: 8 4.265 1.485 0.785 0.293 0.714 0.571 N 1.073 Z: 13 6.028 1.718 0.281 0.484 0.583 0.250 CB 1.378 Z: 15 3.832 1.494 0.328 0.328 0.643 0.286 N 0.970 9 0.947 1.346 0.206 0.065 0.500 0.375 N 0.730 ? Z: 7 6.085 1.606 0.584 0.369 0.833 0.500 CB 1.348 7 1.733 1.314 0.336 0.354 0.500 0.333 CB 0.944 ? Z: 12 9.529 1.612 0.914 0.554 0.727 0.273 N 1.214 12 residues pruned to eliminate duplicates Z: 35 14.276 1.682 0.572 0.433 0.824 0.500 CB 1.206 21 residues pruned to eliminate duplicates Z: 8 3.962 1.630 0.292 0.621 0.714 0.571 CB 0.888 Z: 10 4.099 1.453 0.163 0.501 0.778 0.556 CB 1.038 Z: 19 10.572 1.742 0.410 0.498 0.778 0.611 CB 1.307 19 residues pruned to eliminate duplicates Z: 7 4.923 1.697 0.646 0.244 0.833 0.500 CB 1.160 Z: 6 3.950 1.714 0.502 0.431 0.800 0.800 CB 0.921 6 1.467 1.474 -0.311 0.377 0.800 0.400 N 0.920 ? Z: 9 6.488 1.683 0.332 0.369 0.875 0.500 N 1.346 Z: 6 2.995 1.621 0.253 0.452 0.600 0.600 CB 1.155 Z: 16 6.779 1.647 0.554 0.231 0.733 0.467 CB 1.276 Z: 7 2.492 1.647 0.218 0.377 0.667 0.333 CB 0.868 Z: 16 8.394 1.671 0.601 0.558 0.733 0.400 N 1.044 7 residues pruned to eliminate duplicates Z: 8 2.207 1.448 0.040 0.365 0.714 0.714 CB 0.897 Z: 6 4.605 1.694 0.397 0.385 1.000 0.400 CB 0.983 Z: 21 10.831 1.612 0.643 0.489 0.850 0.450 CB 1.087 21 residues pruned to eliminate duplicates Z: 7 2.763 1.259 0.500 0.406 0.667 0.500 N 0.990 Z: 15 9.002 1.666 0.662 0.444 0.714 0.286 O 1.289 6 residues pruned to eliminate duplicates Z: 7 3.577 1.489 0.724 0.285 0.667 0.667 N 1.088 Z: 8 5.965 1.608 0.349 0.596 0.857 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 23 13.869 1.706 0.617 0.615 0.727 0.364 CB 1.322 43 residues pruned to eliminate duplicates Z: 6 2.619 1.339 0.554 0.363 0.600 0.400 CB 1.087 Z: 9 7.457 1.558 0.680 0.491 0.750 0.375 N 1.355 Z: 7 2.212 1.481 0.320 0.400 0.500 0.333 N 1.026 7 residues pruned to eliminate duplicates Z: 6 4.367 1.470 0.545 0.364 0.800 0.400 N 1.245 Z: 6 4.576 1.520 0.377 0.523 0.800 0.600 O 1.194 Z: 10 5.993 1.569 0.426 0.454 0.778 0.556 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 7.530 1.504 0.753 0.694 0.833 0.500 O 1.172 Z: 14 3.515 1.645 0.493 0.290 0.385 0.231 CB 1.306 14 residues pruned to eliminate duplicates Z: 14 9.803 1.667 0.599 0.685 0.846 0.538 CB 1.017 14 residues pruned to eliminate duplicates Z: 8 5.006 1.563 0.745 0.496 0.857 0.429 CB 0.813 8 residues pruned to eliminate duplicates Z: 6 5.407 1.477 0.921 0.610 0.800 0.400 CB 0.960 Z: 8 4.338 1.658 0.186 0.270 1.000 0.857 CB 1.082 Z: 8 4.497 1.667 0.360 0.408 0.857 0.571 CB 0.962 8 residues pruned to eliminate duplicates Z: 8 11.154 1.703 0.596 0.854 1.000 0.857 O 1.145 8 residues pruned to eliminate duplicates 286 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 16 D: 6 E: 20 F: 8 G: 6 H: 12 I: 16 J: 9 K: 14 L: 9 M: 7 N: 6 O: 10 P: 7 Q: 15 R: 6 S: 9 T: 29 U: 35 V: 28 CC for partial structure against native data = 22.77 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.696, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.808, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.829, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.844, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.847, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.851, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.851, Connect. = 0.713 for dens.mod. cycle 8 = 0.300, Contrast = 0.850, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.849, Connect. = 0.715 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1542 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 358 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.266 1.809 0.372 0.873 1.000 0.875 CB 1.169 B: 7 15.598 2.056 0.851 0.872 1.000 1.000 CB 1.220 9 residues pruned to eliminate duplicates C: 6 9.877 1.916 0.948 0.612 0.800 0.600 N 1.330 D: 15 13.152 1.654 0.431 0.882 1.000 0.786 CB 1.074 E: 7 2.811 1.392 0.481 0.375 0.833 0.667 CB 0.763 F: 8 5.092 1.848 0.382 0.711 0.857 0.571 CB 0.726 G: 10 5.057 1.841 0.230 0.324 0.889 0.333 CB 1.016 H: 8 15.231 2.081 0.411 0.878 1.000 0.857 O 1.422 I: 9 13.691 1.885 0.677 0.847 0.875 0.500 CB 1.300 J: 15 19.559 1.776 0.721 0.848 0.929 0.714 CB 1.367 K: 12 11.387 1.869 0.344 0.613 0.818 0.545 CB 1.501 10 residues pruned to eliminate duplicates L: 9 8.646 1.743 0.330 0.683 1.000 0.875 CB 1.115 M: 9 3.089 1.821 0.158 0.311 0.625 0.250 CB 1.022 N: 9 8.477 1.707 0.726 0.566 0.750 0.500 CB 1.272 O: 10 3.542 1.398 0.496 0.275 0.667 0.444 N 1.092 P: 7 5.759 1.850 0.173 0.491 0.833 0.500 CB 1.311 7 residues pruned to eliminate duplicates Q: 7 5.146 1.528 0.267 0.557 0.833 0.667 N 1.231 R: 7 7.541 1.888 0.073 0.452 1.000 0.833 N 1.597 S: 14 3.907 1.676 0.090 0.238 0.769 0.308 CB 1.044 T: 14 21.702 1.937 0.737 0.863 0.923 0.615 O 1.423 8 residues pruned to eliminate duplicates U: 6 5.969 1.328 0.831 0.639 1.000 0.400 O 0.964 V: 8 12.787 1.871 0.542 0.835 1.000 0.714 CB 1.255 W: 7 5.855 1.767 0.631 0.414 0.667 0.500 O 1.361 X: 7 7.790 1.757 0.281 0.856 1.000 0.833 CB 1.042 7 residues pruned to eliminate duplicates Y: 9 3.991 1.489 0.253 0.395 0.750 0.250 N 1.127 Z: 15 5.399 1.777 0.309 0.435 0.571 0.429 N 1.161 Z: 7 5.949 1.880 0.180 0.443 1.000 0.667 CB 1.162 Z: 7 7.989 1.824 0.530 0.376 1.000 0.667 O 1.334 Z: 8 6.721 1.710 0.879 0.375 0.857 0.714 CB 1.054 Z: 10 7.270 1.918 0.443 0.255 0.778 0.444 CB 1.492 Z: 9 12.349 1.877 0.529 0.858 0.875 0.750 CB 1.280 5 residues pruned to eliminate duplicates Z: 6 4.804 1.570 0.227 0.618 1.000 0.800 O 0.998 Z: 12 7.175 1.821 0.538 0.343 0.727 0.545 CB 1.261 12 residues pruned to eliminate duplicates Z: 16 4.861 1.623 0.417 0.211 0.800 0.267 CB 0.960 12 residues pruned to eliminate duplicates Z: 8 2.643 1.388 0.260 0.242 0.714 0.286 N 1.078 7 residues pruned to eliminate duplicates Z: 6 3.769 1.416 1.037 0.490 0.800 0.400 CB 0.738 Z: 6 2.428 1.620 0.113 0.338 0.800 0.400 CB 0.898 Z: 6 5.851 1.971 0.093 0.701 0.800 0.800 O 1.265 Z: 18 6.241 1.902 0.328 0.517 0.471 0.176 CB 1.253 18 residues pruned to eliminate duplicates Z: 24 16.509 1.891 0.323 0.683 0.870 0.565 CB 1.337 20 residues pruned to eliminate duplicates Z: 7 2.620 1.542 -0.198 0.476 0.833 0.500 CB 1.063 Z: 8 5.868 1.921 0.100 0.404 0.857 0.857 CB 1.355 8 residues pruned to eliminate duplicates Z: 12 11.240 1.867 0.516 0.805 0.727 0.545 CB 1.261 12 residues pruned to eliminate duplicates Z: 7 3.660 1.607 0.131 0.434 1.000 0.667 CB 0.881 Z: 16 4.670 1.613 0.306 0.250 0.733 0.533 CB 1.042 Z: 14 5.177 1.757 0.218 0.215 0.692 0.308 N 1.355 12 residues pruned to eliminate duplicates Z: 9 9.445 1.852 0.682 0.798 0.875 0.750 CB 0.944 9 residues pruned to eliminate duplicates Z: 7 4.276 1.685 0.396 0.518 0.833 0.667 CB 0.875 Z: 9 7.224 1.585 0.752 0.728 0.750 0.375 N 0.999 9 residues pruned to eliminate duplicates Z: 9 4.729 1.643 0.068 0.613 0.875 0.625 CB 0.978 Z: 14 4.094 1.607 0.240 0.239 0.692 0.308 CB 1.114 Z: 7 2.193 1.489 0.434 0.354 0.833 0.667 CB 0.590 Z: 14 9.513 1.928 0.110 0.449 0.846 0.308 N 1.535 14 residues pruned to eliminate duplicates Z: 6 4.943 1.842 0.381 0.737 0.800 0.600 CB 0.878 6 residues pruned to eliminate duplicates Z: 6 6.562 1.628 0.577 0.689 1.000 0.600 CB 0.961 Z: 9 4.891 1.907 -0.087 0.440 0.875 0.375 CB 1.207 9 residues pruned to eliminate duplicates Z: 7 5.377 1.638 0.128 0.504 1.000 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 8 13.984 2.049 0.391 0.889 1.000 0.857 O 1.335 20 residues pruned to eliminate duplicates Z: 6 3.836 2.021 0.569 0.344 0.600 0.200 CB 1.068 6 residues pruned to eliminate duplicates Z: 13 6.383 1.733 0.449 0.224 0.667 0.500 CB 1.520 Z: 6 4.437 1.665 0.313 0.636 1.000 0.800 CB 0.799 Z: 10 2.166 1.529 0.313 0.183 0.556 0.222 CB 0.947 10 residues pruned to eliminate duplicates Z: 7 6.904 1.613 0.328 0.521 1.000 0.667 CB 1.289 7 residues pruned to eliminate duplicates Z: 6 4.104 1.633 0.303 0.385 0.800 0.800 CB 1.219 Z: 6 3.955 1.569 0.571 0.595 0.600 0.400 O 1.092 Z: 7 4.673 1.567 0.587 0.613 0.833 0.833 CB 0.827 6 1.338 1.344 0.156 0.482 0.800 0.600 CB 0.490 ? Z: 6 2.428 1.724 -0.209 0.403 0.800 0.400 O 1.102 Z: 12 2.597 1.601 0.633 0.090 0.455 0.273 CB 1.117 Z: 12 13.069 1.788 0.829 0.715 0.909 0.545 CB 1.091 9 residues pruned to eliminate duplicates Z: 7 3.687 1.771 0.165 0.554 1.000 0.667 CB 0.692 Z: 12 8.480 1.949 0.480 0.389 0.818 0.364 O 1.220 12 residues pruned to eliminate duplicates Z: 6 4.366 1.480 0.317 0.655 1.000 0.600 CB 0.867 Z: 8 4.283 1.881 0.052 0.408 1.000 0.429 CB 0.901 Z: 12 9.304 1.879 0.310 0.566 0.818 0.545 CB 1.306 12 residues pruned to eliminate duplicates Z: 8 6.659 1.915 0.425 0.847 1.000 0.857 CB 0.685 Z: 7 3.978 1.687 0.512 0.507 0.500 0.333 N 1.264 Z: 6 2.150 1.457 0.991 0.477 0.800 0.400 N 0.424 Z: 8 5.071 1.375 0.908 0.868 0.714 0.571 CB 0.748 Z: 16 15.240 1.780 0.520 0.819 0.800 0.533 CB 1.378 16 residues pruned to eliminate duplicates Z: 8 5.321 1.687 0.124 0.497 0.857 0.571 CB 1.241 Z: 31 9.023 1.781 0.351 0.325 0.733 0.367 CB 1.132 13 residues pruned to eliminate duplicates Z: 13 6.563 1.644 0.459 0.488 0.833 0.417 CB 0.960 Z: 10 7.098 1.785 0.482 0.805 0.778 0.444 CB 0.882 10 residues pruned to eliminate duplicates Z: 8 4.067 1.674 0.544 0.338 0.571 0.571 O 1.242 8 residues pruned to eliminate duplicates Z: 6 2.507 1.509 -0.116 0.468 1.000 0.600 CB 0.868 6 residues pruned to eliminate duplicates Z: 13 4.302 1.756 0.148 0.360 0.583 0.583 N 1.228 13 residues pruned to eliminate duplicates Z: 9 2.485 1.376 0.053 0.516 1.000 0.500 CB 0.596 9 residues pruned to eliminate duplicates Z: 15 8.655 1.652 0.295 0.819 0.857 0.643 CB 0.956 15 residues pruned to eliminate duplicates Z: 7 2.261 1.544 0.440 0.083 0.667 0.167 N 1.068 Z: 17 6.253 1.688 0.323 0.373 0.625 0.312 N 1.283 17 residues pruned to eliminate duplicates Z: 8 7.364 1.606 0.231 0.694 1.000 1.000 N 1.179 7 residues pruned to eliminate duplicates 6 1.884 1.523 0.255 0.521 0.800 0.600 CB 0.540 ? Z: 10 6.587 1.700 0.214 0.604 0.778 0.667 CB 1.239 10 residues pruned to eliminate duplicates Z: 6 2.211 1.594 0.176 0.456 0.800 0.800 CB 0.690 Z: 10 3.421 1.540 0.046 0.391 0.667 0.444 CB 1.192 Z: 7 2.123 1.627 0.261 0.409 0.667 0.333 CB 0.698 Z: 8 4.288 1.556 0.597 0.485 0.857 0.571 CB 0.772 Z: 7 3.036 0.968 0.354 0.605 1.000 0.667 O 0.856 Z: 10 4.379 1.500 0.350 0.369 0.889 0.333 CB 0.933 Z: 11 10.077 1.430 0.559 0.841 0.900 0.400 O 1.184 Z: 9 14.467 2.002 0.694 0.836 0.875 0.750 CB 1.291 9 residues pruned to eliminate duplicates Z: 7 4.779 1.470 0.277 0.611 0.833 0.500 CB 1.123 Z: 7 4.416 1.585 0.976 0.368 0.833 0.667 CB 0.795 Z: 10 2.291 1.531 0.312 0.420 0.444 0.333 CB 0.930 Z: 11 10.910 1.757 0.818 0.540 0.800 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 6 2.595 1.381 0.545 0.459 0.800 0.400 CB 0.709 Z: 11 4.575 1.608 0.216 0.252 0.800 0.400 CB 1.230 Z: 8 2.367 1.826 0.149 0.208 0.429 0.286 CB 1.406 Z: 6 2.685 1.238 0.391 0.707 1.000 0.800 CB 0.578 Z: 7 3.983 1.616 -0.182 0.493 1.000 1.000 CB 1.239 Z: 8 6.261 1.671 0.313 0.558 0.857 0.714 CB 1.189 6 residues pruned to eliminate duplicates Z: 7 2.522 1.329 0.511 0.239 0.667 0.333 N 1.040 Z: 9 8.527 1.882 0.418 0.637 0.750 0.250 O 1.324 9 residues pruned to eliminate duplicates Z: 6 2.132 1.335 0.509 0.363 0.600 0.400 C 0.914 Z: 13 6.419 1.701 0.194 0.451 0.750 0.250 CB 1.279 Z: 7 2.900 1.876 -0.349 0.453 0.833 0.500 CB 1.220 Z: 6 3.693 1.811 -0.213 0.785 0.800 0.600 CB 1.126 Z: 6 3.464 1.742 0.183 0.453 0.800 0.400 CB 0.986 Z: 7 4.648 1.383 0.596 0.499 0.833 0.500 O 1.033 Z: 9 5.189 1.290 0.535 0.505 0.875 0.375 CB 1.053 Z: 7 4.030 1.960 0.493 0.815 0.833 0.833 CB 0.513 7 residues pruned to eliminate duplicates Z: 7 5.044 1.839 0.449 0.308 0.667 0.333 O 1.434 7 residues pruned to eliminate duplicates Z: 7 3.078 1.718 0.400 0.249 0.500 0.167 N 1.396 Z: 8 4.544 1.813 0.600 0.158 0.571 0.286 N 1.576 Z: 6 2.989 1.346 0.139 0.613 0.800 0.400 CB 0.979 Using tripeptides from previous cycle as seeds Z: 8 7.975 1.852 0.390 0.531 0.857 0.714 CB 1.325 14 residues pruned to eliminate duplicates Z: 6 3.276 1.480 0.680 0.412 0.800 0.400 CB 0.808 6 residues pruned to eliminate duplicates Z: 7 8.717 1.908 0.474 0.649 1.000 0.833 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 3.466 1.393 0.279 0.400 0.833 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 8 6.286 1.942 0.294 0.636 0.714 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 10 10.177 1.967 0.373 0.621 0.778 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 9 9.956 1.956 0.313 0.649 0.875 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 11 11.233 1.930 0.386 0.659 0.800 0.700 CB 1.432 12 residues pruned to eliminate duplicates Z: 16 12.267 1.814 0.260 0.788 0.867 0.400 O 1.241 22 residues pruned to eliminate duplicates Z: 17 17.759 1.816 0.605 0.787 0.875 0.500 CB 1.353 16 residues pruned to eliminate duplicates Z: 9 14.978 1.844 1.049 0.854 0.750 0.250 O 1.380 9 residues pruned to eliminate duplicates Z: 7 9.186 2.069 0.483 0.711 0.667 0.500 CB 1.514 7 residues pruned to eliminate duplicates Z: 8 15.741 1.966 0.560 0.788 1.000 0.571 N 1.505 9 residues pruned to eliminate duplicates Z: 15 21.037 1.898 0.682 0.820 0.929 0.286 CB 1.437 15 residues pruned to eliminate duplicates Z: 7 11.260 2.043 0.680 0.765 0.833 0.500 N 1.270 7 residues pruned to eliminate duplicates Z: 13 14.084 1.940 0.758 0.696 0.833 0.250 N 1.196 13 residues pruned to eliminate duplicates Z: 13 15.442 1.939 0.510 0.782 0.833 0.250 CB 1.425 13 residues pruned to eliminate duplicates Z: 12 17.896 1.970 0.531 0.714 0.909 0.545 CB 1.621 12 residues pruned to eliminate duplicates Z: 12 18.190 2.116 0.517 0.700 0.818 0.455 O 1.740 12 residues pruned to eliminate duplicates Z: 13 17.963 2.018 0.636 0.667 0.917 0.667 N 1.468 13 residues pruned to eliminate duplicates Z: 17 13.195 1.906 0.333 0.637 0.875 0.500 CB 1.306 17 residues pruned to eliminate duplicates Z: 10 12.331 1.968 0.768 0.861 0.778 0.667 N 1.116 10 residues pruned to eliminate duplicates Z: 21 9.471 1.650 0.420 0.433 0.800 0.400 CB 1.212 21 residues pruned to eliminate duplicates Z: 9 9.037 1.905 0.270 0.737 0.875 0.500 CB 1.221 15 residues pruned to eliminate duplicates Z: 8 13.923 2.015 0.601 0.834 0.857 0.857 CB 1.428 8 residues pruned to eliminate duplicates Z: 15 12.527 1.944 0.306 0.502 0.857 0.429 CB 1.536 20 residues pruned to eliminate duplicates Z: 8 10.044 1.822 0.752 0.831 0.857 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 11 9.313 1.965 0.336 0.516 0.800 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 8 5.680 1.879 0.033 0.513 1.000 0.571 CB 1.092 8 residues pruned to eliminate duplicates Z: 13 8.303 1.615 0.429 0.542 0.833 0.667 CB 1.196 5 residues pruned to eliminate duplicates Z: 6 7.098 1.391 0.635 0.858 1.000 0.800 CB 1.028 6 residues pruned to eliminate duplicates Z: 10 3.076 1.799 0.010 0.309 0.556 0.222 CB 1.256 7 residues pruned to eliminate duplicates Z: 7 7.245 1.653 0.350 0.819 0.833 0.667 N 1.206 6 residues pruned to eliminate duplicates Z: 6 2.463 1.578 0.204 0.613 0.600 0.600 CB 0.868 6 residues pruned to eliminate duplicates Z: 12 5.468 1.704 0.279 0.548 0.727 0.455 CB 0.993 12 residues pruned to eliminate duplicates Z: 7 4.102 1.638 0.166 0.547 0.667 0.500 CB 1.257 7 residues pruned to eliminate duplicates Z: 7 3.989 1.447 0.241 0.613 0.833 0.667 O 0.978 Z: 12 5.924 1.367 0.407 0.663 0.818 0.545 O 0.976 20 residues pruned to eliminate duplicates Z: 13 11.463 1.772 0.406 0.740 0.833 0.250 CB 1.285 13 residues pruned to eliminate duplicates Z: 19 13.027 1.946 0.422 0.507 0.778 0.333 CB 1.418 29 residues pruned to eliminate duplicates Z: 9 14.130 1.947 0.919 0.786 0.875 0.250 CB 1.189 9 residues pruned to eliminate duplicates Z: 20 15.530 1.953 0.485 0.543 0.895 0.526 CB 1.317 19 residues pruned to eliminate duplicates Z: 11 12.426 1.929 0.888 0.794 0.700 0.400 CB 1.191 11 residues pruned to eliminate duplicates Z: 30 11.519 1.802 0.447 0.362 0.724 0.207 CB 1.315 31 residues pruned to eliminate duplicates Z: 14 15.730 1.922 0.702 0.742 0.923 0.692 CB 1.163 14 residues pruned to eliminate duplicates Z: 15 6.476 1.816 0.475 0.294 0.643 0.214 CB 1.266 22 residues pruned to eliminate duplicates Z: 9 7.862 1.965 0.311 0.307 0.875 0.375 N 1.528 9 residues pruned to eliminate duplicates Z: 9 6.301 1.983 0.384 0.313 0.750 0.500 CB 1.332 9 residues pruned to eliminate duplicates Z: 9 6.979 1.955 0.385 0.260 0.875 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 18 10.840 1.949 0.444 0.508 0.824 0.471 CB 1.125 18 residues pruned to eliminate duplicates Z: 10 6.429 1.863 0.364 0.231 0.778 0.556 N 1.482 10 residues pruned to eliminate duplicates Z: 19 9.428 1.692 0.445 0.421 0.778 0.500 CB 1.268 9 residues pruned to eliminate duplicates Z: 6 2.868 1.383 0.228 0.488 1.000 0.800 O 0.765 6 residues pruned to eliminate duplicates Z: 12 6.894 1.689 0.337 0.481 0.818 0.727 CB 1.146 12 residues pruned to eliminate duplicates Z: 8 10.444 1.855 0.324 0.734 1.000 0.857 O 1.303 27 residues pruned to eliminate duplicates Z: 9 7.720 1.825 0.317 0.616 0.750 0.750 CB 1.356 Z: 6 8.691 1.803 0.404 0.850 1.000 0.800 CB 1.137 6 residues pruned to eliminate duplicates Z: 10 7.895 1.733 0.440 0.650 0.889 0.444 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 8.101 1.873 0.403 0.831 1.000 0.800 CB 1.035 6 residues pruned to eliminate duplicates Z: 6 8.729 1.871 0.739 0.825 1.000 0.600 CB 0.906 6 residues pruned to eliminate duplicates Z: 14 15.115 1.762 0.553 0.885 1.000 0.923 CB 1.106 15 residues pruned to eliminate duplicates Z: 14 14.379 1.752 0.389 0.920 1.000 0.923 CB 1.154 14 residues pruned to eliminate duplicates Z: 11 9.699 1.718 0.280 0.822 0.900 0.900 CB 1.172 11 residues pruned to eliminate duplicates Z: 18 7.786 1.607 0.406 0.656 0.765 0.471 CB 0.946 18 residues pruned to eliminate duplicates Z: 9 4.282 1.456 0.320 0.753 0.750 0.500 CB 0.838 9 residues pruned to eliminate duplicates Z: 17 11.825 1.614 0.385 0.831 0.938 0.750 CB 1.059 17 residues pruned to eliminate duplicates Z: 6 3.475 1.854 0.120 0.294 0.800 0.600 CB 1.179 5 residues pruned to eliminate duplicates Z: 6 3.099 1.550 0.173 0.383 0.800 0.600 N 1.078 6 residues pruned to eliminate duplicates Z: 6 3.456 1.389 0.033 0.382 1.000 0.600 N 1.221 6 residues pruned to eliminate duplicates Z: 19 8.247 1.759 0.234 0.304 0.889 0.389 O 1.252 7 residues pruned to eliminate duplicates Z: 6 3.537 1.619 0.404 0.465 0.800 0.400 CB 0.902 4 residues pruned to eliminate duplicates Z: 8 2.700 1.175 1.014 0.391 0.571 0.571 CB 0.846 7 residues pruned to eliminate duplicates 7 1.877 1.218 0.505 0.251 0.667 0.000 O 0.835 ? Z: 11 10.846 1.629 0.729 0.750 1.000 0.900 CB 0.974 Z: 11 5.442 1.483 0.717 0.582 0.800 0.600 O 0.781 12 residues pruned to eliminate duplicates Z: 11 4.935 1.410 0.733 0.715 0.800 0.600 O 0.657 11 residues pruned to eliminate duplicates Z: 11 8.646 1.937 0.459 0.541 0.700 0.500 CB 1.327 11 residues pruned to eliminate duplicates Z: 6 3.030 1.426 0.601 0.242 0.800 0.600 O 1.000 6 residues pruned to eliminate duplicates Z: 15 13.516 1.913 0.459 0.503 0.929 0.500 N 1.390 11 residues pruned to eliminate duplicates Z: 15 18.562 1.900 0.497 0.704 0.929 0.500 CB 1.560 12 residues pruned to eliminate duplicates Z: 13 14.934 1.980 0.438 0.795 0.833 0.750 CB 1.403 13 residues pruned to eliminate duplicates Z: 14 17.972 1.933 0.694 0.785 0.846 0.538 CB 1.400 13 residues pruned to eliminate duplicates Z: 14 13.106 1.735 0.599 0.866 0.923 0.692 CB 1.039 14 residues pruned to eliminate duplicates Z: 14 11.674 1.912 0.152 0.549 1.000 0.615 CB 1.401 14 residues pruned to eliminate duplicates Z: 18 20.012 2.020 0.603 0.657 0.882 0.647 CB 1.469 18 residues pruned to eliminate duplicates Z: 19 15.429 1.968 0.409 0.535 0.889 0.611 CB 1.425 19 residues pruned to eliminate duplicates Z: 19 18.415 1.969 0.440 0.677 0.944 0.556 CB 1.378 19 residues pruned to eliminate duplicates Z: 17 14.050 1.977 0.405 0.698 0.750 0.438 CB 1.408 17 residues pruned to eliminate duplicates Z: 19 19.138 1.952 0.478 0.664 0.944 0.667 CB 1.422 19 residues pruned to eliminate duplicates Z: 19 18.809 1.975 0.363 0.678 0.944 0.389 CB 1.481 19 residues pruned to eliminate duplicates Z: 24 18.121 1.956 0.403 0.605 0.870 0.435 CB 1.432 43 residues pruned to eliminate duplicates Z: 39 16.926 1.855 0.366 0.449 0.842 0.500 CB 1.356 19 residues pruned to eliminate duplicates Z: 12 8.891 1.973 0.452 0.720 0.636 0.273 CB 1.206 12 residues pruned to eliminate duplicates Z: 9 8.797 1.841 0.291 0.606 0.750 0.625 CB 1.578 6 residues pruned to eliminate duplicates Z: 6 3.605 1.476 0.837 0.290 0.800 0.400 O 0.942 6 1.400 1.226 0.292 0.229 0.800 0.200 C 0.677 ? Z: 8 2.999 1.225 0.252 0.574 1.000 0.571 O 0.688 Z: 10 13.853 2.161 0.088 0.824 1.000 0.889 O 1.484 14 residues pruned to eliminate duplicates Z: 11 18.454 2.129 0.400 0.801 1.000 0.800 O 1.505 11 residues pruned to eliminate duplicates Z: 12 9.557 2.095 0.175 0.458 0.909 0.545 CB 1.343 12 residues pruned to eliminate duplicates Z: 12 16.472 2.067 0.416 0.671 1.000 0.636 O 1.449 12 residues pruned to eliminate duplicates Z: 11 13.395 2.095 0.568 0.686 0.900 0.700 CB 1.209 11 residues pruned to eliminate duplicates Z: 14 16.124 2.104 0.415 0.607 0.923 0.538 CB 1.470 14 residues pruned to eliminate duplicates Z: 9 14.510 2.132 0.625 0.864 0.875 0.750 CB 1.241 9 residues pruned to eliminate duplicates Z: 18 12.769 1.954 0.371 0.479 0.882 0.529 CB 1.339 18 residues pruned to eliminate duplicates Z: 13 14.085 2.014 0.628 0.671 0.833 0.583 CB 1.270 13 residues pruned to eliminate duplicates Z: 13 12.874 2.005 0.440 0.715 0.833 0.583 CB 1.271 13 residues pruned to eliminate duplicates Z: 12 17.834 2.133 0.534 0.720 0.909 0.636 CB 1.482 12 residues pruned to eliminate duplicates Z: 9 14.471 2.075 0.371 0.658 1.000 0.875 CB 1.552 9 residues pruned to eliminate duplicates Z: 6 12.580 2.291 0.399 0.626 1.000 1.000 CB 1.558 6 residues pruned to eliminate duplicates Z: 9 9.807 2.024 0.378 0.532 0.875 0.500 CB 1.376 9 residues pruned to eliminate duplicates Z: 15 7.560 1.807 0.285 0.496 0.857 0.500 CB 1.020 15 residues pruned to eliminate duplicates Z: 10 7.401 2.057 0.208 0.480 0.778 0.778 CB 1.303 10 residues pruned to eliminate duplicates Z: 8 15.429 2.162 0.354 0.706 1.000 0.857 CB 1.651 7 residues pruned to eliminate duplicates Z: 7 12.275 2.113 0.378 0.736 0.833 0.833 N 1.672 7 residues pruned to eliminate duplicates Z: 11 8.332 1.848 0.471 0.441 0.800 0.600 N 1.288 11 residues pruned to eliminate duplicates Z: 8 5.153 1.650 0.546 0.385 0.714 0.429 CB 1.207 Z: 9 11.721 1.635 0.670 0.842 1.000 0.500 O 1.131 9 residues pruned to eliminate duplicates Z: 11 7.662 1.711 0.312 0.594 0.800 0.200 CB 1.234 11 residues pruned to eliminate duplicates Z: 8 3.752 1.850 0.084 0.349 0.571 0.429 CB 1.458 8 residues pruned to eliminate duplicates Z: 15 8.845 1.623 0.363 0.471 0.929 0.786 CB 1.185 22 residues pruned to eliminate duplicates Z: 14 13.020 1.749 0.546 0.839 0.923 0.692 CB 1.080 21 residues pruned to eliminate duplicates Z: 15 13.603 1.612 0.623 0.771 0.929 0.643 CB 1.177 15 residues pruned to eliminate duplicates Z: 12 12.280 1.714 0.522 0.809 0.909 0.636 CB 1.192 12 residues pruned to eliminate duplicates Z: 6 6.645 1.643 0.712 0.684 0.800 0.600 N 1.115 Z: 8 11.392 1.686 0.638 0.846 1.000 0.286 CB 1.159 14 residues pruned to eliminate duplicates Z: 8 6.232 1.657 0.452 0.625 0.714 0.714 N 1.219 Z: 6 6.918 1.553 0.573 0.737 1.000 0.600 N 1.024 6 residues pruned to eliminate duplicates Z: 13 7.093 1.782 0.410 0.296 0.750 0.333 CB 1.366 21 residues pruned to eliminate duplicates Z: 12 7.980 1.803 0.089 0.419 0.909 0.182 N 1.465 12 residues pruned to eliminate duplicates Z: 12 6.474 1.698 0.421 0.520 0.636 0.364 CB 1.247 Z: 8 6.449 1.500 0.985 0.426 0.857 0.429 N 1.031 20 residues pruned to eliminate duplicates Z: 9 4.370 1.691 0.295 0.418 0.625 0.375 CB 1.230 291 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 10 D: 8 E: 6 F: 8 G: 7 H: 9 I: 6 J: 10 K: 15 L: 22 M: 14 N: 20 O: 7 P: 16 Q: 33 R: 28 S: 18 T: 9 U: 27 CC for partial structure against native data = 22.99 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.616 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.648 for dens.mod. cycle 2 = 0.300, Contrast = 0.792, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.806, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.818, Connect. = 0.701 for dens.mod. cycle 5 = 0.300, Contrast = 0.819, Connect. = 0.703 for dens.mod. cycle 6 = 0.300, Contrast = 0.822, Connect. = 0.707 for dens.mod. cycle 7 = 0.300, Contrast = 0.820, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.820, Connect. = 0.711 for dens.mod. cycle 9 = 0.300, Contrast = 0.818, Connect. = 0.712 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1570 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 350 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.905 1.964 0.433 0.825 0.857 0.714 CB 1.171 B: 13 3.187 1.638 0.175 0.155 0.583 0.167 N 1.251 C: 27 12.254 1.687 0.565 0.529 0.692 0.538 CB 1.278 D: 15 24.819 2.061 0.548 0.891 1.000 0.857 CB 1.495 E: 7 4.930 1.910 0.576 0.312 0.833 0.333 N 0.988 F: 23 12.683 1.884 0.583 0.453 0.682 0.500 CB 1.396 18 residues pruned to eliminate duplicates G: 6 6.767 2.232 0.225 0.874 0.800 0.800 CB 1.007 H: 13 13.636 1.893 0.475 0.839 0.833 0.750 CB 1.263 8 residues pruned to eliminate duplicates I: 6 2.853 1.610 -0.100 0.467 1.000 0.600 CB 0.911 J: 7 3.617 1.571 0.407 0.372 0.833 0.500 CB 0.919 K: 15 20.848 2.006 0.329 0.894 1.000 0.929 CB 1.499 15 residues pruned to eliminate duplicates L: 19 4.606 1.824 0.172 0.380 0.611 0.278 CB 0.945 M: 8 11.324 2.037 0.599 0.810 0.857 0.714 CB 1.171 8 residues pruned to eliminate duplicates N: 11 3.148 1.515 0.094 0.320 0.700 0.500 CB 1.046 O: 8 9.458 1.671 0.337 0.858 1.000 0.714 O 1.179 P: 11 7.667 1.620 0.354 0.876 0.900 0.600 CB 0.892 Q: 7 6.122 2.296 0.012 0.234 0.833 0.500 CB 1.758 7 residues pruned to eliminate duplicates R: 6 6.470 1.673 0.427 0.668 0.800 0.600 CB 1.297 7 residues pruned to eliminate duplicates S: 15 14.404 1.850 0.367 0.797 0.929 0.714 CB 1.264 14 residues pruned to eliminate duplicates T: 8 2.045 1.537 0.251 0.283 0.571 0.429 CB 0.897 U: 18 18.498 1.955 0.583 0.716 0.882 0.706 CB 1.351 23 residues pruned to eliminate duplicates V: 6 2.803 1.526 0.418 0.363 0.600 0.400 O 1.119 W: 15 19.138 1.959 0.393 0.838 0.929 0.643 CB 1.509 15 residues pruned to eliminate duplicates X: 8 6.341 1.731 0.237 0.479 0.714 0.429 N 1.601 Y: 7 10.747 1.694 0.859 0.829 0.833 0.833 CB 1.257 Z: 10 16.798 1.825 0.697 0.849 1.000 0.778 CB 1.340 Z: 11 4.983 1.545 0.254 0.535 0.700 0.300 CB 1.123 Z: 7 5.472 1.717 0.346 0.802 0.833 0.833 O 0.891 7 residues pruned to eliminate duplicates Z: 19 9.674 1.873 0.301 0.347 0.833 0.333 CB 1.327 27 residues pruned to eliminate duplicates Z: 6 3.546 1.661 0.201 0.430 0.800 0.400 CB 1.068 Z: 16 12.893 1.805 0.627 0.640 0.800 0.600 CB 1.242 16 residues pruned to eliminate duplicates Z: 11 15.623 1.816 0.702 0.864 0.900 0.800 CB 1.302 17 residues pruned to eliminate duplicates Z: 18 5.181 1.564 0.398 0.240 0.765 0.471 N 1.016 Z: 9 9.889 1.789 0.188 0.835 1.000 0.750 CB 1.233 6 1.915 1.244 0.441 0.300 0.600 0.600 CB 0.996 ? Z: 6 2.642 1.548 0.501 0.354 0.600 0.400 N 0.993 Z: 14 4.532 1.729 0.561 0.286 0.692 0.462 CB 0.855 Z: 7 3.610 1.462 0.126 0.384 0.833 0.667 CB 1.216 Z: 7 6.904 1.631 0.696 0.528 0.833 0.667 CB 1.189 Z: 8 5.431 1.993 -0.111 0.474 0.857 0.571 CB 1.389 8 residues pruned to eliminate duplicates Z: 9 4.727 1.838 0.161 0.298 0.750 0.375 N 1.308 Z: 9 3.745 1.673 0.164 0.286 0.625 0.250 CB 1.383 Z: 11 8.906 1.682 0.539 0.506 0.900 0.600 N 1.202 Z: 7 2.052 1.507 0.602 0.709 0.667 0.500 CB 0.430 Z: 11 9.287 1.603 0.794 0.531 0.800 0.600 O 1.239 8 residues pruned to eliminate duplicates Z: 6 4.101 1.896 0.032 0.660 0.600 0.600 O 1.346 Z: 7 2.268 1.374 0.037 0.429 0.833 0.500 N 0.840 Z: 10 17.342 2.084 0.564 0.817 0.889 0.778 CB 1.515 11 residues pruned to eliminate duplicates Z: 14 7.520 1.732 0.464 0.365 0.769 0.308 CB 1.236 Z: 8 5.685 1.484 0.415 0.637 0.714 0.429 O 1.260 8 residues pruned to eliminate duplicates Z: 16 6.596 1.718 0.297 0.345 0.733 0.533 CB 1.234 34 residues pruned to eliminate duplicates Z: 8 4.824 1.730 0.530 0.289 0.714 0.429 CB 1.222 Z: 11 5.349 1.643 -0.046 0.577 0.900 0.400 CB 1.114 11 residues pruned to eliminate duplicates Z: 6 6.101 2.219 -0.025 0.807 0.800 0.600 CB 1.207 6 residues pruned to eliminate duplicates Z: 6 3.796 1.751 -0.098 0.455 0.800 0.600 N 1.408 6 residues pruned to eliminate duplicates Z: 13 9.530 1.556 0.843 0.622 0.833 0.583 CB 1.026 13 residues pruned to eliminate duplicates Z: 15 13.310 1.609 0.339 0.889 1.000 0.929 O 1.188 9 residues pruned to eliminate duplicates Z: 8 4.169 1.956 -0.059 0.372 0.857 0.571 CB 1.146 Z: 8 4.010 1.703 0.383 0.289 0.714 0.286 CB 1.142 Z: 9 6.523 1.660 0.219 0.477 1.000 0.375 CB 1.166 Z: 15 4.686 1.472 0.480 0.220 0.714 0.357 CB 1.118 Z: 7 2.022 1.763 0.084 0.322 0.833 0.500 O 0.631 Z: 9 4.417 1.617 0.566 0.311 0.750 0.375 N 1.014 7 residues pruned to eliminate duplicates 6 1.920 1.516 0.277 0.367 1.000 0.200 CB 0.512 ? Z: 6 13.820 2.148 0.617 0.710 1.000 0.800 CB 1.470 8 residues pruned to eliminate duplicates Z: 7 6.220 1.722 0.626 0.383 0.833 0.500 CB 1.231 Z: 14 5.606 1.593 0.480 0.405 0.769 0.538 O 0.947 6 1.900 1.318 0.132 0.468 0.800 0.600 N 0.735 ? Z: 8 3.725 1.408 0.339 0.269 0.857 0.143 CB 1.134 Z: 9 2.521 1.782 -0.154 0.339 0.875 0.500 CB 0.806 Z: 6 2.845 1.756 -0.010 0.869 0.800 0.800 CB 0.669 Z: 11 7.227 1.618 0.614 0.710 0.700 0.500 CB 1.034 13 residues pruned to eliminate duplicates Z: 6 5.734 1.686 0.689 0.298 0.800 0.400 N 1.410 Z: 7 4.896 1.712 0.279 0.576 0.833 0.833 O 1.017 Z: 8 5.696 1.650 0.438 0.355 0.857 0.429 O 1.237 Z: 15 5.458 1.728 0.650 0.298 0.571 0.357 CB 1.121 15 residues pruned to eliminate duplicates Z: 12 6.508 1.866 0.265 0.345 0.818 0.545 CB 1.202 12 residues pruned to eliminate duplicates Z: 9 11.611 1.769 0.633 0.715 0.875 0.750 CB 1.337 Z: 6 2.062 1.538 -0.279 0.569 0.800 0.400 N 0.973 Z: 16 5.249 1.770 0.018 0.376 0.733 0.400 CB 1.171 Z: 9 4.525 1.855 0.335 0.478 0.500 0.375 CB 1.321 9 residues pruned to eliminate duplicates Z: 6 2.667 1.662 0.077 0.457 0.600 0.600 CB 1.161 5 residues pruned to eliminate duplicates Z: 17 6.290 1.870 0.068 0.391 0.688 0.438 CB 1.285 17 residues pruned to eliminate duplicates Z: 8 3.329 1.565 -0.037 0.312 0.857 0.429 O 1.200 Z: 6 10.765 2.041 0.492 0.831 1.000 0.800 CB 1.187 Z: 7 2.645 1.509 0.032 0.215 0.833 0.500 N 1.165 Z: 7 2.343 1.518 0.313 0.255 0.667 0.333 CB 0.953 Z: 8 2.213 1.488 0.171 0.330 0.714 0.286 CB 0.810 Z: 8 2.444 1.499 0.077 0.494 0.714 0.429 CB 0.805 Z: 8 2.771 1.709 0.069 0.385 0.714 0.571 CB 0.907 8 residues pruned to eliminate duplicates Z: 6 3.963 1.658 0.598 0.245 0.800 0.400 CB 1.122 Z: 6 3.453 1.758 0.305 0.820 1.000 1.000 CB 0.510 7 residues pruned to eliminate duplicates Z: 6 4.030 1.730 0.058 0.689 0.800 0.600 CB 1.035 Z: 11 8.495 1.845 0.247 0.427 1.000 0.500 CB 1.261 Z: 18 8.180 1.673 0.470 0.287 0.882 0.471 N 1.162 8 residues pruned to eliminate duplicates Z: 10 10.116 1.710 0.378 0.921 1.000 0.889 CB 1.007 10 residues pruned to eliminate duplicates Z: 6 4.839 1.621 0.383 0.531 0.800 0.800 CB 1.170 Z: 10 10.084 1.578 0.732 0.778 0.889 0.444 N 1.082 6 residues pruned to eliminate duplicates Z: 6 2.470 1.550 -0.157 0.525 0.800 0.400 CB 1.031 Z: 9 2.607 1.495 0.249 0.134 0.625 0.375 CB 1.245 Z: 13 16.586 2.032 0.684 0.705 0.917 0.500 CB 1.267 13 residues pruned to eliminate duplicates Z: 8 5.240 1.866 0.249 0.450 0.714 0.714 CB 1.252 8 residues pruned to eliminate duplicates Z: 6 2.417 1.718 -0.096 0.516 0.800 0.600 CB 0.857 Z: 7 4.498 1.535 0.049 0.546 0.833 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 4.123 1.434 0.441 0.707 0.857 0.857 CB 0.729 Z: 7 6.205 1.655 0.594 0.650 1.000 0.833 CB 0.835 Z: 10 3.356 1.800 0.114 0.366 0.667 0.667 CB 0.967 Z: 6 11.619 1.973 0.581 0.868 1.000 1.000 O 1.218 6 residues pruned to eliminate duplicates Z: 9 8.310 1.581 0.510 0.638 0.875 0.750 N 1.236 Z: 7 6.080 2.056 0.675 0.812 1.000 0.667 CB 0.550 Z: 11 6.958 1.435 0.858 0.765 0.800 0.500 CB 0.816 10 residues pruned to eliminate duplicates Z: 8 5.723 1.729 0.331 0.800 0.857 0.571 CB 0.844 Z: 6 4.185 1.419 0.303 0.799 1.000 0.800 CB 0.780 Z: 7 4.817 1.851 -0.104 0.561 0.833 0.667 CB 1.342 Z: 11 7.841 1.797 0.755 0.424 0.800 0.500 CB 1.064 Z: 24 9.168 1.633 0.239 0.449 0.826 0.565 CB 1.205 23 residues pruned to eliminate duplicates Z: 11 5.746 1.541 0.185 0.528 0.900 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 8 9.346 1.893 0.507 0.662 1.000 0.429 CB 1.066 13 residues pruned to eliminate duplicates Z: 8 2.218 1.309 0.327 0.354 0.571 0.429 N 0.988 Z: 9 5.308 1.690 0.803 0.309 0.625 0.125 CB 1.219 Z: 12 6.481 1.812 0.307 0.554 0.909 0.636 CB 0.860 10 residues pruned to eliminate duplicates Z: 13 4.742 1.694 0.253 0.345 0.583 0.583 N 1.308 13 residues pruned to eliminate duplicates Z: 7 4.669 1.449 0.428 0.381 0.833 0.333 O 1.254 Z: 8 4.538 1.447 0.638 0.538 0.714 0.286 O 0.976 5 residues pruned to eliminate duplicates 6 1.381 1.341 0.107 0.488 0.400 0.400 CB 1.052 ? Z: 6 2.394 1.349 0.227 0.498 0.600 0.400 N 1.081 Z: 10 4.799 1.729 0.529 0.379 0.556 0.444 CB 1.239 5 residues pruned to eliminate duplicates Z: 6 2.267 1.395 -0.089 0.470 0.800 0.400 CB 1.028 Z: 12 13.541 1.878 0.458 0.764 0.909 0.909 CB 1.298 11 residues pruned to eliminate duplicates Z: 7 3.197 1.475 0.436 0.440 0.833 0.500 CB 0.787 Z: 7 4.088 1.487 0.497 0.348 0.833 0.667 N 1.061 Z: 6 2.561 1.329 -0.046 0.290 1.000 0.400 O 1.143 6 1.584 1.429 0.480 0.442 0.600 0.400 CB 0.593 ? Using tripeptides from previous cycle as seeds Z: 6 3.175 1.446 0.574 0.298 1.000 0.800 O 0.782 Z: 6 5.117 1.905 0.557 0.337 0.800 0.600 O 1.152 12 residues pruned to eliminate duplicates Z: 17 9.099 1.841 0.449 0.331 0.750 0.438 CB 1.368 17 residues pruned to eliminate duplicates Z: 10 4.944 1.956 0.226 0.175 0.778 0.222 CB 1.309 10 residues pruned to eliminate duplicates Z: 10 6.074 1.940 0.543 0.222 0.667 0.333 CB 1.406 10 residues pruned to eliminate duplicates Z: 6 2.010 1.707 0.128 0.133 0.800 0.600 CB 0.923 Z: 7 3.159 1.257 0.397 0.496 0.833 0.667 N 0.885 Z: 7 3.884 1.341 0.560 0.415 0.833 0.500 CB 0.993 Z: 6 2.650 1.262 1.175 0.381 0.600 0.200 N 0.817 5 residues pruned to eliminate duplicates Z: 6 2.580 1.333 0.218 0.329 1.000 0.600 N 0.857 Z: 6 4.874 1.529 0.752 0.293 0.800 0.400 CB 1.283 6 residues pruned to eliminate duplicates Z: 7 5.465 1.752 0.359 0.444 0.833 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 8 6.370 1.967 0.502 0.444 0.714 0.571 CB 1.209 22 residues pruned to eliminate duplicates Z: 14 28.197 2.043 0.681 0.892 1.000 1.000 CB 1.636 25 residues pruned to eliminate duplicates Z: 11 16.901 1.844 1.002 0.798 0.900 0.800 CB 1.240 11 residues pruned to eliminate duplicates Z: 11 16.280 1.979 0.671 0.663 0.800 0.300 N 1.674 11 residues pruned to eliminate duplicates Z: 14 23.756 2.128 0.473 0.880 1.000 0.692 CB 1.524 14 residues pruned to eliminate duplicates Z: 14 21.176 2.111 0.795 0.712 0.923 0.462 CB 1.386 14 residues pruned to eliminate duplicates Z: 14 21.821 2.094 0.634 0.790 1.000 0.538 CB 1.371 14 residues pruned to eliminate duplicates Z: 14 14.340 1.990 0.528 0.774 0.692 0.462 CB 1.483 14 residues pruned to eliminate duplicates Z: 13 21.827 2.082 0.798 0.831 0.833 0.667 N 1.517 13 residues pruned to eliminate duplicates Z: 13 19.100 2.060 0.748 0.718 0.833 0.250 CB 1.509 13 residues pruned to eliminate duplicates Z: 12 19.306 2.087 0.522 0.731 0.909 0.273 CB 1.638 12 residues pruned to eliminate duplicates Z: 13 23.317 2.136 0.570 0.856 0.917 0.667 CB 1.614 13 residues pruned to eliminate duplicates Z: 14 18.321 2.100 0.477 0.811 0.846 0.462 CB 1.477 14 residues pruned to eliminate duplicates Z: 13 15.837 2.029 0.496 0.887 0.833 0.583 CB 1.303 13 residues pruned to eliminate duplicates Z: 10 5.451 1.787 0.493 0.282 0.667 0.333 N 1.306 10 residues pruned to eliminate duplicates Z: 8 3.457 1.836 0.289 0.239 0.571 0.286 N 1.308 8 residues pruned to eliminate duplicates Z: 9 6.435 1.921 0.180 0.448 0.750 0.250 N 1.412 9 residues pruned to eliminate duplicates Z: 9 4.395 1.829 0.471 0.275 0.500 0.125 O 1.490 9 residues pruned to eliminate duplicates Z: 17 8.192 1.722 0.232 0.482 0.812 0.375 CB 1.209 21 residues pruned to eliminate duplicates Z: 7 5.977 1.856 0.243 0.676 0.833 0.333 CB 1.079 7 residues pruned to eliminate duplicates Z: 8 4.871 1.737 0.193 0.480 1.000 0.429 CB 0.907 8 residues pruned to eliminate duplicates Z: 12 5.214 1.851 0.255 0.442 0.727 0.545 CB 0.988 12 residues pruned to eliminate duplicates 9 1.932 1.535 0.139 0.224 0.625 0.375 CB 0.864 ? Z: 8 2.447 1.468 0.118 0.307 0.857 0.286 CB 0.815 Z: 8 4.936 1.490 0.673 0.548 0.857 0.571 CB 0.833 7 residues pruned to eliminate duplicates Z: 8 4.632 1.576 0.613 0.426 0.714 0.143 CB 1.042 Z: 6 5.468 1.791 0.311 0.333 0.800 0.600 CA 1.562 Z: 6 5.748 1.595 0.400 0.506 1.000 0.400 CB 1.144 Z: 6 2.624 1.471 0.169 0.428 0.800 0.400 CB 0.920 Z: 9 7.236 1.733 0.433 0.576 0.875 0.625 O 1.094 5 residues pruned to eliminate duplicates Z: 8 7.459 1.535 0.441 0.875 1.000 0.857 O 0.927 6 residues pruned to eliminate duplicates Z: 6 4.133 1.722 0.290 0.748 0.800 0.800 O 0.834 6 residues pruned to eliminate duplicates Z: 7 3.199 1.576 0.039 0.607 0.833 0.333 O 0.865 7 residues pruned to eliminate duplicates Z: 7 4.335 1.825 0.221 0.605 0.500 0.167 O 1.438 7 residues pruned to eliminate duplicates Z: 12 10.345 1.595 0.247 0.778 1.000 0.818 O 1.227 8 residues pruned to eliminate duplicates Z: 10 8.044 1.653 0.559 0.791 0.667 0.333 O 1.208 10 residues pruned to eliminate duplicates Z: 15 9.925 1.684 0.442 0.680 0.786 0.500 CB 1.178 15 residues pruned to eliminate duplicates Z: 7 4.668 1.448 0.340 0.643 0.833 0.667 N 1.031 7 residues pruned to eliminate duplicates Z: 9 9.795 2.052 0.431 0.583 0.875 0.875 CB 1.244 9 residues pruned to eliminate duplicates Z: 35 13.464 1.787 0.453 0.419 0.735 0.471 CB 1.315 48 residues pruned to eliminate duplicates Z: 12 8.424 1.807 0.428 0.708 0.909 0.727 CB 0.897 12 residues pruned to eliminate duplicates Z: 13 8.955 2.054 0.358 0.379 0.750 0.333 CB 1.406 9 residues pruned to eliminate duplicates Z: 6 5.422 1.812 0.313 0.269 1.000 0.800 N 1.325 6 residues pruned to eliminate duplicates Z: 23 15.843 2.002 0.395 0.545 0.818 0.364 CB 1.416 36 residues pruned to eliminate duplicates Z: 10 6.298 2.011 0.366 0.224 0.778 0.444 CB 1.356 Z: 6 4.237 1.787 0.492 0.337 0.600 0.200 N 1.415 11 residues pruned to eliminate duplicates Z: 7 7.543 1.492 0.919 0.543 1.000 0.833 O 1.031 3 residues pruned to eliminate duplicates Z: 7 3.649 1.696 0.393 0.477 0.667 0.167 CB 0.969 7 residues pruned to eliminate duplicates Z: 6 5.809 1.804 0.535 0.484 0.800 0.400 N 1.192 6 residues pruned to eliminate duplicates Z: 13 4.563 1.832 0.349 0.217 0.667 0.250 CB 1.115 6 residues pruned to eliminate duplicates Z: 12 9.375 1.745 0.513 0.718 0.909 0.545 CB 0.967 35 residues pruned to eliminate duplicates Z: 6 2.452 1.827 -0.055 0.191 1.000 0.400 CB 0.919 6 residues pruned to eliminate duplicates Z: 7 4.553 1.875 0.327 0.209 0.833 0.667 N 1.265 7 residues pruned to eliminate duplicates Z: 8 5.325 1.863 0.435 0.136 0.857 0.143 N 1.381 8 residues pruned to eliminate duplicates Z: 10 5.823 1.842 0.213 0.360 0.778 0.333 CB 1.299 11 residues pruned to eliminate duplicates Z: 17 11.202 1.702 0.246 0.737 0.875 0.625 CB 1.220 17 residues pruned to eliminate duplicates Z: 10 6.697 1.737 0.327 0.592 0.778 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 11 4.920 1.580 0.334 0.534 0.700 0.300 N 1.020 11 residues pruned to eliminate duplicates Z: 7 3.185 1.745 0.001 0.425 0.667 0.333 CB 1.207 7 residues pruned to eliminate duplicates Z: 6 3.487 1.853 0.151 0.413 1.000 0.200 N 0.801 Z: 6 3.456 1.428 0.875 0.143 0.800 0.600 N 1.123 Z: 6 3.547 1.768 -0.083 0.621 1.000 0.800 O 0.873 6 residues pruned to eliminate duplicates Z: 6 5.365 1.725 0.164 0.436 1.000 0.600 N 1.277 6 residues pruned to eliminate duplicates Z: 10 7.287 1.703 0.575 0.397 0.778 0.333 O 1.298 10 residues pruned to eliminate duplicates Z: 19 6.798 1.765 0.441 0.331 0.722 0.333 CB 1.049 9 residues pruned to eliminate duplicates Z: 7 9.506 1.887 0.171 0.834 1.000 1.000 O 1.317 7 residues pruned to eliminate duplicates Z: 12 9.321 1.814 0.339 0.549 0.909 0.727 O 1.214 12 residues pruned to eliminate duplicates Z: 8 15.404 2.004 0.651 0.847 1.000 0.857 O 1.307 9 residues pruned to eliminate duplicates Z: 6 7.295 1.711 0.719 0.711 0.800 0.200 N 1.145 4 residues pruned to eliminate duplicates Z: 9 6.071 1.838 0.281 0.667 0.750 0.625 CB 1.042 20 residues pruned to eliminate duplicates Z: 8 3.328 1.869 0.337 0.256 0.571 0.286 CB 1.165 8 residues pruned to eliminate duplicates Z: 7 12.731 2.078 0.292 0.707 1.000 0.833 CB 1.604 7 residues pruned to eliminate duplicates Z: 7 9.802 2.031 0.164 0.822 1.000 0.833 O 1.280 7 residues pruned to eliminate duplicates Z: 10 8.142 1.835 0.719 0.476 0.889 0.444 CB 0.991 7 residues pruned to eliminate duplicates Z: 10 9.541 1.920 0.292 0.821 1.000 0.778 CB 0.971 9 residues pruned to eliminate duplicates Z: 7 10.652 2.120 0.294 0.735 1.000 1.000 CB 1.283 7 residues pruned to eliminate duplicates Z: 10 7.202 2.022 0.310 0.503 0.889 0.667 CB 1.016 12 residues pruned to eliminate duplicates Z: 10 7.189 1.778 0.298 0.758 0.889 0.667 CB 0.928 11 residues pruned to eliminate duplicates Z: 7 7.860 1.705 0.424 0.738 0.833 0.833 CB 1.281 7 residues pruned to eliminate duplicates Z: 15 11.759 1.864 0.297 0.758 0.929 0.571 CB 1.113 13 residues pruned to eliminate duplicates Z: 13 13.587 1.863 0.463 0.759 0.833 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 15 11.758 1.863 0.607 0.690 0.786 0.571 CB 1.123 15 residues pruned to eliminate duplicates Z: 13 12.218 1.912 0.683 0.748 0.667 0.583 CB 1.318 13 residues pruned to eliminate duplicates Z: 7 12.836 2.077 0.710 0.763 0.833 0.667 CB 1.402 7 residues pruned to eliminate duplicates Z: 7 15.222 2.145 0.646 0.758 0.833 0.833 CB 1.679 8 residues pruned to eliminate duplicates Z: 13 12.346 1.849 0.358 0.726 0.917 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 9 9.340 1.834 0.468 0.699 0.875 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 9 12.028 1.933 0.711 0.743 0.875 0.750 CB 1.182 8 residues pruned to eliminate duplicates Z: 6 5.201 1.457 0.234 0.692 1.000 0.600 CB 1.086 Z: 6 5.274 1.506 0.099 0.720 1.000 0.800 CB 1.168 6 residues pruned to eliminate duplicates Z: 12 17.048 1.849 0.671 0.728 1.000 0.818 O 1.355 22 residues pruned to eliminate duplicates Z: 10 17.262 1.864 0.699 0.891 1.000 0.889 O 1.306 10 residues pruned to eliminate duplicates Z: 11 9.782 1.864 0.242 0.496 1.000 0.800 O 1.342 11 residues pruned to eliminate duplicates Z: 14 8.440 1.742 0.390 0.527 0.846 0.538 O 1.113 14 residues pruned to eliminate duplicates Z: 9 13.335 2.048 0.425 0.788 0.875 0.750 O 1.433 9 residues pruned to eliminate duplicates Z: 7 13.542 2.057 0.454 0.724 1.000 0.833 N 1.510 7 residues pruned to eliminate duplicates Z: 6 9.378 2.145 0.545 0.624 0.800 0.800 CB 1.408 6 residues pruned to eliminate duplicates Z: 7 10.138 2.043 0.622 0.751 1.000 0.833 CB 0.999 7 residues pruned to eliminate duplicates Z: 7 14.951 2.056 0.750 0.770 0.833 0.833 CB 1.603 7 residues pruned to eliminate duplicates Z: 8 11.122 1.850 0.817 0.760 1.000 0.714 CB 0.993 8 residues pruned to eliminate duplicates Z: 8 7.430 2.032 0.578 0.708 0.714 0.429 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 5.763 1.914 0.279 0.639 0.600 0.200 CB 1.540 6 residues pruned to eliminate duplicates Z: 11 10.774 1.702 0.478 0.778 0.900 0.600 O 1.177 10 residues pruned to eliminate duplicates Z: 12 8.730 1.634 0.402 0.724 0.909 0.727 O 1.033 12 residues pruned to eliminate duplicates Z: 9 7.197 1.722 0.172 0.848 0.875 0.875 CB 1.069 9 residues pruned to eliminate duplicates Z: 17 10.599 1.881 0.472 0.671 0.812 0.562 CB 1.006 17 residues pruned to eliminate duplicates Z: 12 9.957 1.591 0.326 0.808 0.909 0.727 O 1.197 12 residues pruned to eliminate duplicates Z: 11 9.969 1.720 0.417 0.707 1.000 0.700 CB 1.071 11 residues pruned to eliminate duplicates Z: 12 6.546 1.721 0.087 0.737 0.909 0.818 CB 0.939 12 residues pruned to eliminate duplicates Z: 10 5.184 1.527 0.275 0.789 0.889 0.667 N 0.775 11 residues pruned to eliminate duplicates Z: 15 10.188 1.537 0.439 0.785 0.857 0.643 CB 1.118 15 residues pruned to eliminate duplicates Z: 9 4.116 1.414 0.432 0.697 0.750 0.375 N 0.800 9 residues pruned to eliminate duplicates Z: 9 3.867 1.493 0.443 0.738 0.625 0.500 N 0.820 9 residues pruned to eliminate duplicates Z: 17 7.871 1.681 0.714 0.500 0.625 0.250 CB 1.093 17 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 11 D: 6 E: 6 F: 6 G: 7 H: 15 I: 7 J: 6 K: 16 L: 40 M: 6 N: 8 O: 16 P: 6 Q: 26 R: 16 S: 19 CC for partial structure against native data = 19.02 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.605 for dens.mod. cycle 1 = 0.300, Contrast = 0.709, Connect. = 0.646 for dens.mod. cycle 2 = 0.300, Contrast = 0.793, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.801, Connect. = 0.694 for dens.mod. cycle 4 = 0.300, Contrast = 0.809, Connect. = 0.698 for dens.mod. cycle 5 = 0.300, Contrast = 0.807, Connect. = 0.702 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.704 for dens.mod. cycle 7 = 0.300, Contrast = 0.806, Connect. = 0.706 for dens.mod. cycle 8 = 0.300, Contrast = 0.805, Connect. = 0.708 for dens.mod. cycle 9 = 0.300, Contrast = 0.801, Connect. = 0.708 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1541 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.968 2.056 0.761 0.835 0.900 0.900 CB 1.088 B: 13 19.214 2.005 0.388 0.867 1.000 0.833 CB 1.458 10 residues pruned to eliminate duplicates C: 10 15.751 2.038 0.304 0.800 1.000 0.556 CB 1.520 D: 14 14.861 1.975 0.090 0.830 1.000 0.923 CB 1.441 14 residues pruned to eliminate duplicates E: 7 14.408 2.003 0.576 0.894 1.000 1.000 CB 1.337 F: 6 11.627 2.250 0.131 0.858 1.000 1.000 CB 1.505 6 residues pruned to eliminate duplicates G: 17 12.114 2.029 0.196 0.491 0.875 0.500 CB 1.439 10 residues pruned to eliminate duplicates H: 10 16.733 1.909 0.531 0.844 1.000 1.000 CB 1.420 I: 6 8.970 2.205 0.385 0.834 0.800 0.800 CB 1.230 J: 7 12.936 2.235 0.322 0.860 1.000 0.667 CB 1.314 8 residues pruned to eliminate duplicates K: 9 17.081 1.919 0.649 0.830 1.000 1.000 O 1.435 9 residues pruned to eliminate duplicates L: 9 15.686 2.089 0.848 0.836 0.875 0.625 CB 1.229 M: 15 18.704 1.881 0.476 0.827 0.929 0.786 O 1.461 10 residues pruned to eliminate duplicates N: 6 6.175 1.795 0.272 0.615 1.000 0.600 CB 1.085 O: 12 14.874 1.868 0.653 0.801 0.818 0.455 CB 1.364 10 residues pruned to eliminate duplicates P: 11 11.325 1.946 0.289 0.717 1.000 0.800 CB 1.173 11 residues pruned to eliminate duplicates Q: 11 21.082 2.039 0.542 0.881 1.000 0.900 CB 1.535 18 residues pruned to eliminate duplicates R: 8 5.030 2.206 -0.069 0.643 0.857 0.714 CB 0.945 S: 9 14.505 1.704 0.920 0.869 0.875 0.875 CB 1.309 T: 10 7.928 1.597 0.722 0.892 0.889 0.778 CB 0.777 U: 6 2.231 1.851 -0.329 0.330 0.800 0.400 N 1.210 V: 9 3.945 1.579 0.992 0.187 0.750 0.375 N 0.861 W: 13 4.600 1.635 0.268 0.507 0.833 0.583 CB 0.764 X: 9 4.100 1.719 0.119 0.289 0.875 0.500 CB 1.090 Y: 9 10.515 2.078 0.547 0.849 1.000 0.875 CB 0.857 8 residues pruned to eliminate duplicates Z: 12 8.055 1.745 0.397 0.746 1.000 0.636 CB 0.799 Z: 6 6.277 1.804 0.459 0.380 0.800 0.400 N 1.515 Z: 7 5.512 1.818 0.662 0.553 0.667 0.667 CB 1.061 Z: 12 11.971 1.796 0.294 0.880 0.909 0.727 CB 1.238 12 residues pruned to eliminate duplicates Z: 6 3.465 1.784 0.683 0.100 0.600 0.400 N 1.434 Z: 7 6.124 1.728 0.152 0.830 1.000 0.833 CB 0.944 Z: 7 7.529 1.935 0.378 0.793 1.000 1.000 CB 0.891 Z: 10 9.148 1.913 0.569 0.678 0.667 0.444 CB 1.293 10 residues pruned to eliminate duplicates Z: 6 4.018 1.770 0.434 0.718 0.600 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 11 12.779 1.793 0.718 0.726 0.900 0.900 CB 1.188 11 residues pruned to eliminate duplicates Z: 12 4.549 1.700 0.122 0.221 0.818 0.455 CB 1.219 Z: 15 21.832 1.975 0.581 0.923 1.000 0.929 CB 1.313 14 residues pruned to eliminate duplicates Z: 17 6.064 1.767 0.243 0.391 0.875 0.688 CB 0.886 8 residues pruned to eliminate duplicates Z: 8 14.598 1.929 0.513 0.861 1.000 0.857 CB 1.389 8 residues pruned to eliminate duplicates Z: 28 11.221 1.818 0.175 0.464 0.815 0.519 CB 1.287 26 residues pruned to eliminate duplicates Z: 8 8.164 1.861 0.903 0.771 0.857 0.286 CB 0.800 8 residues pruned to eliminate duplicates Z: 10 5.600 1.893 0.185 0.589 0.778 0.556 CB 0.983 Z: 8 5.279 1.472 0.317 0.511 0.857 0.571 CB 1.187 Z: 9 3.887 1.805 0.349 0.220 0.625 0.375 CB 1.254 Z: 6 4.066 1.505 0.387 0.493 0.800 0.800 CB 1.096 Z: 10 6.258 1.672 0.206 0.528 1.000 0.667 CB 1.006 10 residues pruned to eliminate duplicates Z: 12 9.919 1.559 0.648 0.676 0.909 0.545 CB 1.089 8 residues pruned to eliminate duplicates Z: 10 5.313 1.951 0.091 0.320 0.778 0.333 CB 1.305 9 residues pruned to eliminate duplicates Z: 11 6.018 1.557 0.380 0.495 0.800 0.700 CB 1.112 12 residues pruned to eliminate duplicates Z: 11 15.169 1.772 0.498 0.917 1.000 1.000 O 1.275 11 residues pruned to eliminate duplicates Z: 10 5.540 1.639 0.228 0.439 0.778 0.444 CB 1.257 10 residues pruned to eliminate duplicates 6 1.335 1.361 -0.006 0.459 0.600 0.600 CB 0.767 ? Z: 9 2.795 1.497 0.264 0.247 0.750 0.375 CB 0.932 Z: 13 10.662 1.740 0.239 0.837 0.917 0.750 O 1.165 Z: 32 10.610 1.836 0.416 0.330 0.742 0.419 CB 1.190 32 residues pruned to eliminate duplicates Z: 8 4.808 1.782 0.537 0.386 0.714 0.571 CB 1.049 Z: 14 21.549 2.012 0.819 0.923 1.000 0.923 CB 1.148 14 residues pruned to eliminate duplicates Z: 9 3.708 1.362 0.482 0.291 0.750 0.375 CB 1.095 7 residues pruned to eliminate duplicates Z: 6 7.056 1.853 0.844 0.677 1.000 0.600 CB 0.784 6 residues pruned to eliminate duplicates Z: 6 2.149 1.610 0.378 0.111 0.600 0.400 N 1.182 Z: 7 14.104 2.130 0.860 0.831 1.000 1.000 CB 1.091 7 residues pruned to eliminate duplicates Z: 19 14.984 2.036 0.321 0.656 0.778 0.722 CB 1.460 25 residues pruned to eliminate duplicates Z: 7 7.060 1.969 0.108 0.700 0.833 0.667 CB 1.322 7 residues pruned to eliminate duplicates Z: 22 8.621 1.717 0.388 0.436 0.905 0.429 CB 0.932 22 residues pruned to eliminate duplicates Z: 6 3.444 1.870 -0.065 0.341 1.000 0.400 CB 1.048 6 residues pruned to eliminate duplicates 6 1.205 1.087 -0.119 0.498 0.800 0.400 CB 0.705 ? Z: 13 13.460 1.634 0.412 0.788 1.000 0.667 CB 1.307 Z: 14 9.348 1.703 0.362 0.539 0.846 0.692 N 1.272 12 residues pruned to eliminate duplicates Z: 7 9.283 1.735 0.303 0.876 1.000 1.000 CB 1.218 Z: 6 2.991 1.682 -0.126 0.403 0.800 0.400 CB 1.260 Z: 6 2.217 1.449 0.428 0.686 0.800 0.400 CB 0.505 Z: 12 3.918 1.607 0.256 0.422 0.727 0.273 CB 0.873 Z: 6 3.752 1.711 0.961 0.266 0.600 0.200 CB 1.089 Z: 13 11.266 1.748 0.385 0.847 0.917 0.750 O 1.088 13 residues pruned to eliminate duplicates Z: 15 8.344 1.716 0.291 0.425 0.857 0.500 CB 1.269 11 residues pruned to eliminate duplicates Z: 9 4.819 1.710 0.528 0.405 0.625 0.375 N 1.153 Z: 6 2.545 1.738 0.060 0.300 0.600 0.400 N 1.286 Z: 13 19.304 1.962 0.455 0.808 1.000 0.917 CB 1.492 13 residues pruned to eliminate duplicates Z: 12 14.512 1.904 0.404 0.720 0.818 0.636 CB 1.639 12 residues pruned to eliminate duplicates Z: 11 10.401 2.007 0.620 0.896 1.000 0.900 CB 0.725 9 residues pruned to eliminate duplicates Z: 8 7.127 1.966 0.520 0.397 0.857 0.429 CB 1.173 Z: 7 3.837 1.783 0.393 0.844 0.833 0.833 CB 0.563 4 residues pruned to eliminate duplicates Z: 9 4.396 1.397 0.325 0.336 0.875 0.375 N 1.148 Z: 6 3.017 1.334 0.581 0.299 0.800 0.400 CB 1.000 Z: 9 4.376 1.613 0.375 0.769 0.875 0.750 CB 0.628 Z: 7 3.485 1.640 0.188 0.338 0.833 0.333 N 1.046 Z: 6 3.888 1.391 0.498 0.711 0.800 0.600 CB 0.861 6 1.476 1.297 0.588 0.373 0.800 0.600 CB 0.459 ? Z: 8 3.348 1.658 0.121 0.441 0.857 0.286 CB 0.845 Z: 9 10.601 1.885 0.235 0.834 1.000 0.750 CB 1.207 9 residues pruned to eliminate duplicates Z: 6 6.188 1.967 0.138 0.855 1.000 0.800 O 0.912 5 residues pruned to eliminate duplicates Z: 6 2.501 1.675 0.118 0.583 0.800 0.800 O 0.689 Z: 8 8.399 1.379 0.538 0.815 1.000 0.571 O 1.138 Z: 7 4.079 1.528 0.285 0.559 1.000 0.667 CB 0.800 Z: 8 6.364 2.034 0.157 0.868 1.000 0.857 CB 0.747 Z: 20 13.533 1.786 0.516 0.653 0.789 0.632 CB 1.259 18 residues pruned to eliminate duplicates Z: 9 5.570 1.879 0.145 0.600 0.750 0.625 CB 1.110 8 residues pruned to eliminate duplicates Z: 14 10.558 1.742 0.470 0.662 0.846 0.692 CB 1.163 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.246 1.649 0.605 0.437 0.600 0.400 N 0.975 Z: 12 13.125 1.684 0.698 0.773 0.818 0.545 CB 1.329 9 residues pruned to eliminate duplicates Z: 10 13.550 1.861 0.430 0.823 1.000 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 9 7.385 2.001 0.369 0.624 0.625 0.375 CB 1.357 9 residues pruned to eliminate duplicates Z: 9 9.044 1.936 0.258 0.567 0.875 0.500 CB 1.407 9 residues pruned to eliminate duplicates Z: 14 9.807 1.598 0.544 0.784 0.846 0.692 CB 1.014 14 residues pruned to eliminate duplicates Z: 10 5.877 1.910 0.435 0.577 0.667 0.444 CB 0.995 10 residues pruned to eliminate duplicates Z: 11 6.697 1.864 0.220 0.586 0.800 0.600 CB 1.072 11 residues pruned to eliminate duplicates Z: 11 8.790 1.854 0.756 0.749 0.900 0.600 CB 0.759 11 residues pruned to eliminate duplicates Z: 6 3.428 1.373 0.614 0.588 0.800 0.600 CB 0.796 Z: 14 25.678 2.046 0.485 0.898 1.000 0.923 CB 1.677 14 residues pruned to eliminate duplicates Z: 14 22.372 2.045 0.482 0.900 1.000 0.923 CB 1.463 14 residues pruned to eliminate duplicates Z: 16 16.248 1.937 0.536 0.752 0.933 0.733 CB 1.207 16 residues pruned to eliminate duplicates Z: 13 17.370 1.977 0.429 0.791 0.917 0.750 N 1.499 13 residues pruned to eliminate duplicates Z: 13 11.904 1.953 0.393 0.737 0.833 0.667 CB 1.226 13 residues pruned to eliminate duplicates Z: 14 22.289 2.030 0.445 0.818 1.000 0.769 CB 1.599 14 residues pruned to eliminate duplicates Z: 13 21.897 2.088 0.492 0.877 0.917 0.917 N 1.608 13 residues pruned to eliminate duplicates Z: 12 14.499 1.941 0.304 0.781 0.909 0.545 CB 1.483 12 residues pruned to eliminate duplicates Z: 13 21.500 1.992 0.393 0.880 1.000 0.750 O 1.620 14 residues pruned to eliminate duplicates Z: 14 26.402 2.072 0.740 0.879 1.000 0.923 CB 1.472 14 residues pruned to eliminate duplicates Z: 13 24.106 2.073 0.649 0.896 0.917 0.833 N 1.592 13 residues pruned to eliminate duplicates Z: 14 24.653 1.940 0.635 0.922 1.000 1.000 CB 1.517 13 residues pruned to eliminate duplicates Z: 15 22.521 2.059 0.590 0.847 0.929 0.786 CB 1.471 15 residues pruned to eliminate duplicates Z: 14 7.676 1.782 0.336 0.383 0.769 0.308 CB 1.316 14 residues pruned to eliminate duplicates Z: 7 2.293 1.385 0.829 0.627 0.500 0.167 CB 0.656 Z: 18 14.700 1.633 0.651 0.760 0.882 0.765 O 1.189 14 residues pruned to eliminate duplicates Z: 8 4.889 1.553 0.250 0.905 1.000 1.000 O 0.678 8 residues pruned to eliminate duplicates Z: 13 9.268 1.701 0.342 0.586 0.833 0.667 O 1.295 12 residues pruned to eliminate duplicates Z: 10 12.957 1.844 0.490 0.862 1.000 0.889 O 1.155 10 residues pruned to eliminate duplicates Z: 10 9.394 1.882 0.565 0.463 0.778 0.444 N 1.420 10 residues pruned to eliminate duplicates Z: 17 11.481 1.747 0.384 0.626 0.875 0.438 CB 1.206 17 residues pruned to eliminate duplicates Z: 15 11.145 1.739 0.400 0.624 0.857 0.357 N 1.269 17 residues pruned to eliminate duplicates Z: 10 15.184 1.952 0.632 0.806 0.889 0.667 CB 1.369 10 residues pruned to eliminate duplicates Z: 14 14.670 1.853 0.593 0.636 0.923 0.692 CB 1.314 14 residues pruned to eliminate duplicates Z: 11 15.271 1.927 0.444 0.785 1.000 0.800 CB 1.350 11 residues pruned to eliminate duplicates Z: 7 6.043 1.843 0.378 0.399 0.833 0.500 CB 1.297 7 residues pruned to eliminate duplicates Z: 17 11.017 1.752 0.341 0.646 0.875 0.625 CB 1.170 17 residues pruned to eliminate duplicates 8 1.610 1.451 0.681 0.071 0.429 0.143 N 1.019 ? 8 1.120 1.511 0.590 0.071 0.286 0.000 CB 1.080 ? Z: 13 4.647 1.832 0.011 0.251 0.667 0.333 CB 1.447 Z: 7 5.132 1.895 0.079 0.528 0.833 0.333 CB 1.196 7 residues pruned to eliminate duplicates Z: 17 7.447 1.763 0.346 0.460 0.750 0.188 N 1.089 21 residues pruned to eliminate duplicates Z: 8 5.221 1.695 0.255 0.499 0.857 0.571 N 1.083 Z: 17 11.452 1.781 0.711 0.565 0.750 0.500 CB 1.176 25 residues pruned to eliminate duplicates Z: 12 6.221 1.807 0.277 0.295 0.909 0.455 CB 1.124 12 residues pruned to eliminate duplicates Z: 26 16.379 1.918 0.337 0.560 0.840 0.600 CB 1.434 19 residues pruned to eliminate duplicates Z: 10 12.249 2.059 0.217 0.761 0.889 0.889 O 1.454 10 residues pruned to eliminate duplicates Z: 17 15.613 2.027 0.465 0.469 0.812 0.500 N 1.669 17 residues pruned to eliminate duplicates Z: 19 18.285 2.053 0.346 0.517 0.944 0.556 CB 1.624 33 residues pruned to eliminate duplicates Z: 10 14.096 2.145 0.349 0.728 0.778 0.667 N 1.700 10 residues pruned to eliminate duplicates Z: 19 20.804 2.061 0.352 0.603 0.944 0.611 O 1.689 19 residues pruned to eliminate duplicates Z: 20 19.458 2.067 0.326 0.557 0.947 0.474 N 1.627 20 residues pruned to eliminate duplicates Z: 26 16.769 1.992 0.366 0.472 0.880 0.480 CB 1.440 26 residues pruned to eliminate duplicates Z: 20 19.518 2.080 0.339 0.526 0.947 0.579 CB 1.654 20 residues pruned to eliminate duplicates Z: 30 20.504 1.960 0.504 0.512 0.897 0.586 CB 1.424 33 residues pruned to eliminate duplicates Z: 15 22.460 2.005 0.623 0.742 1.000 0.786 N 1.484 15 residues pruned to eliminate duplicates Z: 11 6.902 1.947 0.379 0.259 0.700 0.400 CB 1.531 11 residues pruned to eliminate duplicates Z: 26 16.982 1.982 0.378 0.401 0.920 0.480 N 1.500 26 residues pruned to eliminate duplicates Z: 24 14.640 2.005 0.348 0.372 0.826 0.478 N 1.568 24 residues pruned to eliminate duplicates Z: 35 15.165 1.842 0.419 0.425 0.824 0.353 CB 1.306 29 residues pruned to eliminate duplicates Z: 9 8.459 1.675 0.795 0.840 1.000 1.000 CB 0.742 9 residues pruned to eliminate duplicates Z: 14 5.459 1.639 0.326 0.537 0.923 0.538 CB 0.728 14 residues pruned to eliminate duplicates Z: 9 6.224 1.681 0.921 0.712 0.875 0.500 CB 0.643 9 residues pruned to eliminate duplicates Z: 7 2.344 1.493 0.129 0.274 0.833 0.500 CB 0.880 7 residues pruned to eliminate duplicates Z: 6 4.184 1.901 -0.110 0.335 1.000 0.800 CB 1.325 6 residues pruned to eliminate duplicates Z: 8 2.849 1.792 0.225 0.258 0.857 0.429 CB 0.755 8 residues pruned to eliminate duplicates Z: 6 5.317 2.020 0.152 0.272 1.000 0.400 CB 1.325 8 residues pruned to eliminate duplicates Z: 9 8.036 2.059 0.109 0.795 0.875 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 13 7.385 1.878 0.264 0.389 0.917 0.250 CB 1.102 10 residues pruned to eliminate duplicates Z: 10 10.288 1.798 0.394 0.724 0.889 0.444 O 1.257 9 residues pruned to eliminate duplicates Z: 9 11.863 2.094 0.272 0.829 1.000 0.625 CB 1.185 10 residues pruned to eliminate duplicates Z: 9 10.841 1.968 0.197 0.627 1.000 0.750 CB 1.443 10 residues pruned to eliminate duplicates Z: 9 10.303 2.134 0.177 0.616 1.000 0.750 CB 1.300 8 residues pruned to eliminate duplicates Z: 6 2.631 1.592 0.044 0.569 0.800 0.200 CB 0.827 6 residues pruned to eliminate duplicates Z: 12 7.462 1.779 0.319 0.526 0.818 0.273 CB 1.143 12 residues pruned to eliminate duplicates Z: 13 4.945 1.645 0.388 0.291 0.750 0.250 CB 1.053 13 residues pruned to eliminate duplicates Z: 17 4.385 1.651 0.189 0.340 0.625 0.188 CB 1.064 17 residues pruned to eliminate duplicates Z: 10 10.182 1.818 0.434 0.658 0.778 0.222 CB 1.446 10 residues pruned to eliminate duplicates Z: 14 13.466 1.797 0.564 0.751 1.000 0.615 CB 1.062 12 residues pruned to eliminate duplicates Z: 12 10.612 1.811 0.335 0.714 0.909 0.636 CB 1.199 12 residues pruned to eliminate duplicates Z: 8 7.957 1.792 0.412 0.823 0.857 0.714 CB 1.048 8 residues pruned to eliminate duplicates Z: 9 11.825 1.874 0.337 0.857 1.000 0.500 CB 1.229 18 residues pruned to eliminate duplicates Z: 13 9.025 1.718 0.334 0.738 0.750 0.333 CB 1.225 13 residues pruned to eliminate duplicates Z: 13 7.234 1.824 0.374 0.533 0.667 0.417 CB 1.210 13 residues pruned to eliminate duplicates Z: 13 8.790 1.876 0.429 0.495 0.833 0.250 CB 1.141 13 residues pruned to eliminate duplicates Z: 9 12.707 1.802 0.418 0.803 1.000 0.625 CB 1.350 9 residues pruned to eliminate duplicates Z: 8 3.380 1.614 -0.189 0.516 1.000 0.571 CB 0.961 Z: 11 27.790 1.994 0.869 0.896 1.000 0.900 CB 1.688 11 residues pruned to eliminate duplicates Z: 9 20.863 2.117 0.561 0.871 1.000 1.000 CB 1.628 9 residues pruned to eliminate duplicates Z: 16 11.957 1.942 0.468 0.502 0.867 0.667 CB 1.247 16 residues pruned to eliminate duplicates Z: 10 17.787 2.004 0.590 0.754 1.000 0.889 CB 1.484 10 residues pruned to eliminate duplicates Z: 15 13.499 1.978 0.635 0.606 0.857 0.786 CB 1.177 15 residues pruned to eliminate duplicates Z: 14 16.656 1.907 0.614 0.594 0.923 0.615 CB 1.486 14 residues pruned to eliminate duplicates Z: 12 11.451 1.997 0.478 0.616 0.727 0.545 CB 1.441 12 residues pruned to eliminate duplicates Z: 21 11.856 1.915 0.250 0.543 0.850 0.600 CB 1.249 21 residues pruned to eliminate duplicates Z: 8 12.954 2.162 0.519 0.792 0.857 0.857 CB 1.346 8 residues pruned to eliminate duplicates 6 1.327 1.639 0.077 0.100 0.600 0.200 CB 0.934 ? Z: 18 11.506 1.967 0.225 0.649 0.882 0.647 CB 1.142 17 residues pruned to eliminate duplicates Z: 12 14.420 1.854 0.275 0.902 1.000 0.909 CB 1.312 12 residues pruned to eliminate duplicates Z: 12 11.594 1.839 0.203 0.865 0.818 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 12 7.108 1.855 0.199 0.630 0.818 0.727 CB 1.042 12 residues pruned to eliminate duplicates Z: 15 8.678 1.916 0.419 0.549 0.786 0.500 CB 1.035 15 residues pruned to eliminate duplicates Z: 11 13.442 1.938 0.156 0.837 1.000 0.800 CB 1.420 11 residues pruned to eliminate duplicates Z: 9 7.585 1.937 0.174 0.647 0.875 0.625 CB 1.175 9 residues pruned to eliminate duplicates Z: 22 13.959 1.861 0.473 0.606 0.905 0.571 CB 1.111 22 residues pruned to eliminate duplicates Z: 17 10.109 1.934 0.407 0.515 0.688 0.500 CB 1.330 17 residues pruned to eliminate duplicates Z: 20 15.694 2.001 0.497 0.657 0.842 0.632 CB 1.233 20 residues pruned to eliminate duplicates Z: 15 11.093 1.835 0.050 0.742 1.000 0.714 CB 1.239 15 residues pruned to eliminate duplicates Z: 14 13.202 1.842 0.342 0.693 0.923 0.692 CB 1.345 12 residues pruned to eliminate duplicates Z: 14 15.731 1.827 0.389 0.847 1.000 0.769 CB 1.276 14 residues pruned to eliminate duplicates Z: 9 4.303 1.594 0.104 0.780 0.750 0.500 O 0.901 9 residues pruned to eliminate duplicates Z: 9 3.760 1.946 0.618 0.440 0.625 0.250 CB 0.719 4 residues pruned to eliminate duplicates Z: 8 11.731 1.991 0.313 0.724 1.000 0.857 CB 1.386 13 residues pruned to eliminate duplicates Z: 11 11.433 1.972 0.290 0.758 0.900 0.800 O 1.255 20 residues pruned to eliminate duplicates Z: 9 8.322 1.537 0.245 0.828 1.000 0.875 O 1.157 9 residues pruned to eliminate duplicates Z: 11 3.970 1.693 0.629 0.280 0.600 0.400 CB 0.973 6 residues pruned to eliminate duplicates Z: 8 12.454 1.927 0.266 0.881 1.000 1.000 O 1.397 8 residues pruned to eliminate duplicates Z: 12 11.546 1.967 0.335 0.629 0.909 0.455 CB 1.293 12 residues pruned to eliminate duplicates Z: 12 11.622 1.931 0.352 0.581 1.000 0.818 CB 1.242 14 residues pruned to eliminate duplicates Z: 10 12.326 1.880 0.510 0.762 0.889 0.444 CB 1.290 10 residues pruned to eliminate duplicates Z: 9 2.509 1.734 0.204 0.587 0.500 0.375 CB 0.781 9 residues pruned to eliminate duplicates Z: 6 3.427 1.690 0.352 0.598 0.600 0.400 N 1.018 6 residues pruned to eliminate duplicates Z: 11 8.516 1.642 0.291 0.561 1.000 0.300 CB 1.197 11 residues pruned to eliminate duplicates Z: 18 6.942 1.640 0.386 0.291 0.824 0.353 CB 1.138 18 residues pruned to eliminate duplicates Z: 29 14.831 1.881 0.233 0.550 0.929 0.429 CB 1.240 29 residues pruned to eliminate duplicates Z: 7 7.308 1.827 0.401 0.829 1.000 1.000 CB 0.877 7 residues pruned to eliminate duplicates Z: 11 4.745 1.632 0.187 0.512 0.700 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 15 7.618 1.648 0.617 0.448 0.786 0.429 CB 1.026 15 residues pruned to eliminate duplicates 7 1.940 1.525 0.132 0.312 0.833 0.000 CB 0.678 ? 212 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 6 E: 7 F: 6 G: 15 H: 18 I: 30 J: 36 K: 8 L: 15 M: 8 N: 26 O: 15 CC for partial structure against native data = 19.99 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.605 for dens.mod. cycle 1 = 0.300, Contrast = 0.726, Connect. = 0.647 for dens.mod. cycle 2 = 0.300, Contrast = 0.801, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.804, Connect. = 0.692 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.697 for dens.mod. cycle 5 = 0.300, Contrast = 0.802, Connect. = 0.700 for dens.mod. cycle 6 = 0.300, Contrast = 0.801, Connect. = 0.702 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.704 for dens.mod. cycle 8 = 0.300, Contrast = 0.793, Connect. = 0.705 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.705 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 1059 unique residues taking solvent into account 327 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 11.861 1.931 0.186 0.726 0.929 0.714 CB 1.216 B: 12 17.868 2.028 0.563 0.783 0.909 0.636 O 1.457 15 residues pruned to eliminate duplicates C: 13 15.372 1.834 0.668 0.770 0.833 0.500 CB 1.371 D: 13 12.515 1.811 0.203 0.801 0.917 0.750 O 1.391 E: 9 10.615 1.825 0.395 0.810 0.875 0.750 CB 1.286 9 residues pruned to eliminate duplicates F: 14 13.625 2.008 0.133 0.865 0.846 0.769 CB 1.439 14 residues pruned to eliminate duplicates G: 11 20.502 2.112 0.394 0.921 1.000 1.000 N 1.549 10 residues pruned to eliminate duplicates H: 12 18.307 2.056 0.264 0.888 1.000 0.818 CB 1.530 12 residues pruned to eliminate duplicates I: 9 12.973 1.993 0.407 0.778 0.875 0.875 CB 1.462 9 residues pruned to eliminate duplicates J: 12 19.867 1.957 0.374 0.924 1.000 1.000 O 1.564 13 residues pruned to eliminate duplicates K: 12 13.582 1.961 0.470 0.790 0.818 0.818 CB 1.346 12 residues pruned to eliminate duplicates L: 12 14.373 1.985 0.605 0.738 0.818 0.455 CB 1.343 12 residues pruned to eliminate duplicates M: 11 19.535 2.196 0.243 0.831 1.000 0.900 CB 1.700 11 residues pruned to eliminate duplicates N: 10 16.076 1.933 0.567 0.862 1.000 0.778 O 1.299 O: 13 19.646 1.898 0.620 0.838 1.000 0.750 N 1.378 13 residues pruned to eliminate duplicates P: 6 4.553 1.694 0.510 0.343 0.800 0.200 O 1.181 Q: 9 9.952 1.983 0.312 0.672 0.875 0.625 CB 1.319 R: 16 16.192 2.143 0.224 0.619 0.867 0.533 CB 1.644 10 residues pruned to eliminate duplicates S: 10 4.533 1.785 -0.049 0.386 0.778 0.556 CB 1.292 T: 9 10.583 1.976 0.276 0.727 1.000 0.625 CB 1.209 U: 7 11.467 1.961 0.345 0.869 0.833 0.667 CB 1.556 7 residues pruned to eliminate duplicates V: 6 4.693 1.845 0.207 0.406 1.000 0.600 CB 1.040 W: 11 7.690 1.939 0.403 0.500 0.600 0.400 O 1.491 11 residues pruned to eliminate duplicates X: 12 13.916 1.916 0.358 0.694 1.000 0.727 CB 1.350 9 residues pruned to eliminate duplicates Y: 6 2.731 1.890 0.197 0.661 0.600 0.400 CB 0.775 Z: 13 15.115 1.697 0.878 0.837 1.000 0.833 CB 1.024 14 residues pruned to eliminate duplicates Z: 7 10.687 2.153 0.131 0.858 1.000 0.833 CB 1.319 Z: 17 12.160 1.999 0.425 0.499 0.688 0.500 N 1.554 17 residues pruned to eliminate duplicates Z: 7 5.120 1.678 0.616 0.229 0.667 0.500 CB 1.586 Z: 7 9.215 1.872 -0.020 0.851 1.000 1.000 O 1.519 Z: 6 2.271 1.450 0.460 0.421 0.600 0.600 CB 0.869 Z: 11 6.041 1.800 0.702 0.370 0.700 0.400 CB 1.024 11 residues pruned to eliminate duplicates Z: 9 6.779 1.711 0.583 0.706 0.750 0.750 CB 0.979 Z: 6 4.165 1.828 0.203 0.442 0.800 0.800 O 1.124 Z: 6 4.919 1.562 0.157 0.669 0.800 0.800 CB 1.301 Z: 8 7.254 1.815 0.478 0.763 0.857 0.571 CB 0.944 Z: 6 3.292 1.492 -0.165 0.619 1.000 0.800 CB 1.056 Z: 16 7.361 1.786 0.246 0.462 0.733 0.600 CB 1.211 Z: 11 11.753 1.928 0.352 0.806 1.000 0.600 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 8.779 1.790 0.632 0.577 0.875 0.875 CB 1.128 13 residues pruned to eliminate duplicates Z: 11 14.274 1.801 0.719 0.813 0.800 0.500 O 1.387 10 residues pruned to eliminate duplicates Z: 14 12.748 1.888 0.458 0.838 0.923 0.846 CB 1.040 11 residues pruned to eliminate duplicates Z: 19 11.481 1.779 0.444 0.509 0.833 0.444 CB 1.252 12 residues pruned to eliminate duplicates Z: 6 2.893 1.423 0.411 0.286 1.000 0.400 CB 0.820 Z: 11 7.508 1.774 0.173 0.773 0.900 0.600 CB 0.996 Z: 6 3.830 1.380 0.556 0.465 0.800 0.600 N 1.033 Z: 13 6.425 1.858 0.095 0.420 0.667 0.333 O 1.486 13 residues pruned to eliminate duplicates Z: 14 8.239 1.835 0.693 0.471 0.692 0.538 CB 1.094 14 residues pruned to eliminate duplicates Z: 9 14.725 1.927 0.412 0.826 1.000 0.625 O 1.443 9 residues pruned to eliminate duplicates Z: 21 11.424 1.745 0.387 0.543 0.800 0.600 CB 1.264 19 residues pruned to eliminate duplicates Z: 6 2.932 1.097 1.155 0.787 0.600 0.600 N 0.718 Z: 15 10.833 1.803 0.277 0.534 0.929 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 12 13.487 1.882 0.435 0.705 1.000 0.636 CB 1.250 12 residues pruned to eliminate duplicates Z: 6 3.047 1.763 0.042 0.314 0.800 0.600 CB 1.140 Z: 6 3.338 1.666 -0.100 0.487 0.800 0.400 CB 1.260 6 residues pruned to eliminate duplicates Z: 7 2.670 1.499 0.146 0.338 0.667 0.500 CB 1.135 Z: 7 4.904 1.792 0.056 0.412 0.833 0.500 CB 1.392 Z: 6 6.433 1.554 0.968 0.794 1.000 0.600 CB 0.726 Z: 9 7.184 1.536 0.299 0.827 1.000 0.875 CB 0.959 Z: 8 3.258 1.563 0.327 0.480 0.571 0.571 CB 1.060 6 residues pruned to eliminate duplicates Z: 22 13.022 1.790 0.682 0.346 0.762 0.286 CB 1.464 18 residues pruned to eliminate duplicates Z: 7 7.683 2.026 0.147 0.875 0.833 0.833 CB 1.178 7 residues pruned to eliminate duplicates Z: 6 3.548 1.302 0.916 0.417 0.800 0.600 O 0.868 6 1.974 1.596 0.231 0.295 0.600 0.600 O 0.942 ? Z: 6 2.305 1.588 0.137 0.664 0.800 0.800 CB 0.613 Z: 8 6.488 1.828 0.396 0.668 1.000 0.571 CB 0.822 Z: 13 4.197 1.710 0.619 0.563 0.833 0.500 CB 0.494 Z: 6 2.658 1.472 0.922 0.324 0.600 0.400 N 0.850 Z: 9 9.275 1.864 0.557 0.613 0.750 0.750 O 1.353 Z: 6 4.035 1.602 0.787 0.430 0.800 0.400 CB 0.848 Z: 6 3.416 1.516 0.303 0.829 0.800 0.600 O 0.727 Z: 8 7.172 1.805 0.492 0.531 0.714 0.714 O 1.367 8 residues pruned to eliminate duplicates Z: 13 19.505 1.906 0.513 0.922 1.000 0.917 N 1.373 13 residues pruned to eliminate duplicates Z: 7 5.076 1.177 0.651 0.698 1.000 0.667 O 0.890 Z: 13 8.102 1.726 0.548 0.546 0.917 0.667 CB 0.913 13 residues pruned to eliminate duplicates Z: 9 5.991 2.009 0.092 0.647 1.000 0.625 CB 0.842 Z: 8 3.420 1.588 0.156 0.305 0.714 0.571 N 1.224 Z: 7 4.653 1.779 0.039 0.328 1.000 0.333 N 1.242 Z: 10 3.943 1.597 0.448 0.266 0.889 0.444 CB 0.835 Z: 11 3.749 1.583 0.021 0.325 0.700 0.400 N 1.270 11 residues pruned to eliminate duplicates Z: 8 2.554 1.721 0.504 0.430 0.571 0.429 CB 0.702 Z: 9 5.734 1.789 0.442 0.505 0.750 0.625 CB 1.043 Z: 13 6.265 1.592 0.468 0.461 0.750 0.333 CB 1.073 13 residues pruned to eliminate duplicates Z: 9 4.076 1.637 0.445 0.292 0.750 0.500 N 1.026 Z: 7 4.155 1.605 0.080 0.536 0.833 0.500 CB 1.134 Z: 7 3.105 1.541 0.623 0.327 0.833 0.500 CB 0.736 6 1.704 1.360 0.612 0.454 0.600 0.400 N 0.607 ? Z: 8 6.251 2.038 0.047 0.666 0.857 0.857 O 1.109 Z: 14 18.573 1.931 0.549 0.823 0.923 0.692 CB 1.411 13 residues pruned to eliminate duplicates Z: 7 3.150 1.247 0.920 0.288 0.667 0.500 CB 1.022 Z: 7 3.331 1.479 0.233 0.249 1.000 1.000 CB 0.996 7 residues pruned to eliminate duplicates Z: 9 4.824 1.661 0.419 0.261 0.750 0.375 CB 1.268 Z: 9 3.724 1.634 0.550 0.378 0.750 0.500 CB 0.790 Z: 7 8.765 1.571 0.899 0.834 1.000 0.667 CB 0.899 6 residues pruned to eliminate duplicates Z: 7 8.947 2.011 0.041 0.674 1.000 0.833 O 1.486 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.504 1.760 0.209 0.324 0.714 0.571 N 1.058 14 residues pruned to eliminate duplicates Z: 7 3.671 1.115 0.715 0.440 1.000 0.833 O 0.834 Z: 8 14.233 1.979 0.490 0.820 0.857 0.714 O 1.612 8 residues pruned to eliminate duplicates Z: 17 12.921 1.756 0.562 0.538 0.938 0.625 CB 1.209 16 residues pruned to eliminate duplicates Z: 13 15.813 1.880 0.279 0.885 1.000 0.750 O 1.370 13 residues pruned to eliminate duplicates Z: 9 17.080 2.172 0.585 0.839 0.875 0.500 N 1.497 9 residues pruned to eliminate duplicates Z: 13 10.594 1.844 0.630 0.590 0.667 0.583 N 1.400 13 residues pruned to eliminate duplicates Z: 8 12.852 2.012 0.449 0.787 0.857 0.714 N 1.511 8 residues pruned to eliminate duplicates Z: 13 12.003 1.971 0.456 0.610 0.833 0.750 CB 1.306 13 residues pruned to eliminate duplicates Z: 12 19.154 1.980 0.493 0.793 0.909 0.636 O 1.662 12 residues pruned to eliminate duplicates Z: 12 18.963 1.915 0.582 0.892 0.909 0.909 CB 1.491 12 residues pruned to eliminate duplicates Z: 11 15.286 2.020 0.463 0.877 0.800 0.800 N 1.484 11 residues pruned to eliminate duplicates Z: 15 19.153 1.883 0.807 0.757 0.929 0.714 N 1.288 14 residues pruned to eliminate duplicates Z: 13 26.785 1.980 0.758 0.905 1.000 0.917 N 1.581 16 residues pruned to eliminate duplicates Z: 14 22.555 1.952 0.543 0.936 1.000 1.000 CB 1.446 14 residues pruned to eliminate duplicates Z: 8 6.387 1.910 0.223 0.430 0.857 0.429 O 1.296 Z: 10 9.591 1.948 0.390 0.630 0.778 0.556 O 1.343 22 residues pruned to eliminate duplicates Z: 10 18.409 1.701 0.845 0.896 1.000 0.667 O 1.401 9 residues pruned to eliminate duplicates Z: 7 4.017 1.695 0.279 0.537 0.667 0.333 O 1.095 7 residues pruned to eliminate duplicates Z: 7 8.125 1.966 0.060 0.723 0.833 0.500 CB 1.562 7 residues pruned to eliminate duplicates Z: 12 15.787 1.989 0.619 0.603 0.818 0.636 N 1.637 12 residues pruned to eliminate duplicates Z: 9 9.064 1.982 0.496 0.624 0.625 0.500 CB 1.539 9 residues pruned to eliminate duplicates Z: 12 15.031 2.033 0.326 0.613 0.909 0.545 CB 1.661 12 residues pruned to eliminate duplicates Z: 13 8.624 2.004 -0.031 0.519 0.833 0.500 O 1.509 13 residues pruned to eliminate duplicates Z: 14 8.664 1.867 0.341 0.411 0.769 0.308 N 1.370 12 residues pruned to eliminate duplicates Z: 18 12.971 1.613 0.470 0.730 0.882 0.588 O 1.223 27 residues pruned to eliminate duplicates Z: 12 11.271 1.794 0.354 0.669 1.000 0.818 O 1.196 12 residues pruned to eliminate duplicates Z: 12 9.793 1.807 0.123 0.563 1.000 0.636 CB 1.369 12 residues pruned to eliminate duplicates Z: 13 12.889 1.859 0.361 0.613 0.917 0.500 CB 1.441 13 residues pruned to eliminate duplicates Z: 16 8.112 1.787 0.350 0.455 0.733 0.333 CB 1.239 16 residues pruned to eliminate duplicates Z: 15 10.817 1.823 0.363 0.580 0.786 0.643 CB 1.372 15 residues pruned to eliminate duplicates Z: 12 12.872 1.910 0.306 0.697 0.909 0.545 CB 1.430 12 residues pruned to eliminate duplicates Z: 21 15.429 1.875 0.502 0.552 0.850 0.500 CB 1.370 11 residues pruned to eliminate duplicates Z: 12 12.903 1.636 0.570 0.893 1.000 0.636 O 1.087 12 residues pruned to eliminate duplicates Z: 8 5.166 1.839 0.411 0.456 0.571 0.429 CB 1.378 8 residues pruned to eliminate duplicates Z: 20 10.276 1.842 0.255 0.602 0.947 0.632 CB 0.976 35 residues pruned to eliminate duplicates Z: 10 11.042 1.887 0.441 0.721 0.778 0.556 CB 1.425 10 residues pruned to eliminate duplicates Z: 17 8.141 1.813 0.264 0.334 0.812 0.438 CB 1.311 17 residues pruned to eliminate duplicates Z: 26 18.970 1.852 0.413 0.619 0.960 0.720 CB 1.350 33 residues pruned to eliminate duplicates Z: 8 2.481 1.996 -0.209 0.487 0.571 0.143 CB 1.052 Z: 13 9.455 1.947 0.340 0.712 0.750 0.583 CB 1.151 21 residues pruned to eliminate duplicates Z: 13 8.150 1.956 0.125 0.370 0.917 0.500 CB 1.340 Z: 13 16.130 2.113 0.256 0.693 0.917 0.667 O 1.605 26 residues pruned to eliminate duplicates Z: 22 12.676 1.952 0.229 0.436 0.857 0.571 N 1.436 22 residues pruned to eliminate duplicates Z: 21 14.269 1.982 0.381 0.489 0.850 0.500 CB 1.387 21 residues pruned to eliminate duplicates Z: 17 10.717 2.036 0.122 0.592 0.750 0.438 CB 1.432 17 residues pruned to eliminate duplicates Z: 21 16.145 2.046 0.260 0.523 0.900 0.600 CB 1.521 21 residues pruned to eliminate duplicates Z: 19 13.587 2.067 0.143 0.545 0.889 0.556 CB 1.459 19 residues pruned to eliminate duplicates Z: 26 14.705 2.054 0.195 0.490 0.840 0.600 CB 1.442 26 residues pruned to eliminate duplicates Z: 13 16.646 2.196 0.588 0.581 0.750 0.500 CB 1.700 13 residues pruned to eliminate duplicates Z: 22 16.371 2.026 0.442 0.596 0.762 0.524 CB 1.465 22 residues pruned to eliminate duplicates Z: 27 18.087 1.966 0.370 0.529 0.885 0.654 CB 1.447 28 residues pruned to eliminate duplicates Z: 14 20.979 2.066 0.722 0.790 0.846 0.692 CB 1.498 14 residues pruned to eliminate duplicates Z: 17 21.017 2.130 0.409 0.693 0.938 0.875 CB 1.566 17 residues pruned to eliminate duplicates Z: 8 2.356 1.355 0.547 0.276 0.714 0.571 O 0.767 8 residues pruned to eliminate duplicates Z: 21 13.709 2.008 0.393 0.457 0.800 0.450 CB 1.432 21 residues pruned to eliminate duplicates Z: 28 16.270 1.973 0.470 0.466 0.741 0.370 N 1.510 19 residues pruned to eliminate duplicates Z: 8 4.382 1.489 0.479 0.594 1.000 0.857 CB 0.688 10 residues pruned to eliminate duplicates Z: 8 6.449 1.585 0.494 0.628 0.857 0.143 N 1.065 8 residues pruned to eliminate duplicates Z: 7 4.968 1.858 0.444 0.557 0.667 0.167 N 1.072 7 residues pruned to eliminate duplicates Z: 9 3.221 1.600 0.550 0.443 0.500 0.125 N 0.974 Z: 8 9.672 1.733 0.824 0.743 0.857 0.143 CB 1.086 5 residues pruned to eliminate duplicates Z: 7 6.277 1.758 0.370 0.454 0.833 0.000 O 1.338 7 residues pruned to eliminate duplicates Z: 18 4.633 1.692 0.158 0.258 0.706 0.294 CB 1.073 18 residues pruned to eliminate duplicates Z: 7 3.055 1.647 0.200 0.405 0.667 0.000 N 1.045 7 residues pruned to eliminate duplicates Z: 8 8.419 2.194 -0.020 0.589 1.000 0.714 CB 1.360 6 residues pruned to eliminate duplicates Z: 8 11.598 2.050 0.205 0.807 1.000 0.714 CB 1.358 7 residues pruned to eliminate duplicates Z: 10 8.304 1.900 0.385 0.732 0.778 0.444 CB 1.097 10 residues pruned to eliminate duplicates Z: 10 8.757 2.073 0.317 0.482 0.778 0.333 CB 1.400 10 residues pruned to eliminate duplicates Z: 9 7.885 2.053 0.437 0.536 0.750 0.750 CB 1.217 9 residues pruned to eliminate duplicates Z: 11 5.661 1.864 0.369 0.442 0.700 0.700 CB 1.063 11 residues pruned to eliminate duplicates Z: 7 5.541 1.518 0.067 0.671 1.000 0.333 N 1.193 7 residues pruned to eliminate duplicates Z: 7 2.115 1.613 0.271 0.530 0.667 0.167 CB 0.614 Z: 12 9.145 1.759 0.307 0.850 1.000 0.727 CB 0.888 11 residues pruned to eliminate duplicates Z: 8 3.716 1.657 -0.019 0.753 0.857 0.571 CB 0.805 8 residues pruned to eliminate duplicates Z: 8 6.954 1.832 0.140 0.688 1.000 0.429 CB 1.060 8 residues pruned to eliminate duplicates Z: 10 4.214 1.755 0.027 0.536 0.778 0.333 CB 0.967 24 residues pruned to eliminate duplicates Z: 10 6.072 1.714 0.368 0.827 1.000 0.667 CB 0.650 10 residues pruned to eliminate duplicates Z: 9 10.591 1.750 0.612 0.805 0.875 0.375 CB 1.162 9 residues pruned to eliminate duplicates Z: 9 7.218 1.761 0.440 0.824 0.750 0.625 CB 1.013 9 residues pruned to eliminate duplicates Z: 9 8.406 1.848 0.315 0.683 0.875 0.625 CB 1.182 9 residues pruned to eliminate duplicates Z: 10 8.156 1.732 0.434 0.615 0.889 0.556 CB 1.105 9 residues pruned to eliminate duplicates Z: 12 10.047 1.799 0.262 0.821 0.909 0.818 CB 1.111 13 residues pruned to eliminate duplicates Z: 7 4.302 1.311 0.332 0.459 1.000 0.333 CB 1.048 Z: 9 16.613 1.924 0.710 0.822 1.000 0.625 O 1.351 9 residues pruned to eliminate duplicates Z: 11 10.261 1.830 0.437 0.731 0.900 0.600 O 1.114 11 residues pruned to eliminate duplicates Z: 12 17.687 1.947 0.791 0.695 0.909 0.636 CB 1.408 12 residues pruned to eliminate duplicates Z: 10 12.397 1.840 0.666 0.642 0.889 0.667 N 1.328 10 residues pruned to eliminate duplicates Z: 8 7.206 2.001 0.341 0.691 0.714 0.429 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 3.173 2.102 0.254 0.527 0.400 0.200 CB 1.311 6 residues pruned to eliminate duplicates Z: 11 14.124 1.943 0.720 0.758 0.800 0.300 CB 1.328 11 residues pruned to eliminate duplicates Z: 24 17.350 1.940 0.480 0.751 0.870 0.391 CB 1.159 30 residues pruned to eliminate duplicates Z: 12 14.908 1.765 0.852 0.883 0.909 0.455 CB 1.094 12 residues pruned to eliminate duplicates Z: 11 11.462 1.998 0.554 0.760 0.600 0.400 CB 1.545 11 residues pruned to eliminate duplicates Z: 21 18.269 2.065 0.392 0.682 0.950 0.500 CB 1.265 21 residues pruned to eliminate duplicates Z: 19 16.409 1.952 0.604 0.631 0.944 0.444 CB 1.156 25 residues pruned to eliminate duplicates Z: 20 18.950 1.967 0.598 0.723 0.895 0.632 CB 1.264 20 residues pruned to eliminate duplicates Z: 12 8.610 1.925 0.723 0.497 0.727 0.636 CB 1.080 12 residues pruned to eliminate duplicates Z: 11 13.088 2.080 0.463 0.505 0.900 0.500 CB 1.503 11 residues pruned to eliminate duplicates Z: 21 14.058 2.002 0.316 0.721 0.850 0.550 CB 1.150 21 residues pruned to eliminate duplicates Z: 20 12.634 1.922 0.584 0.563 0.789 0.579 CB 1.135 20 residues pruned to eliminate duplicates Z: 20 12.817 1.972 0.393 0.561 0.789 0.526 CB 1.278 20 residues pruned to eliminate duplicates Z: 22 16.292 2.020 0.591 0.612 0.810 0.571 CB 1.229 22 residues pruned to eliminate duplicates Z: 26 20.125 1.977 0.421 0.727 0.880 0.640 CB 1.327 27 residues pruned to eliminate duplicates Z: 12 14.164 1.940 0.387 0.878 0.909 0.545 CB 1.267 12 residues pruned to eliminate duplicates Z: 17 11.177 1.916 0.320 0.648 0.812 0.625 CB 1.184 16 residues pruned to eliminate duplicates Z: 14 12.483 1.797 0.384 0.805 0.923 0.692 CB 1.155 13 residues pruned to eliminate duplicates Z: 16 13.690 1.770 0.324 0.849 0.867 0.867 CB 1.290 16 residues pruned to eliminate duplicates Z: 7 3.056 1.824 -0.190 0.301 0.833 0.333 N 1.265 Z: 11 10.915 1.994 0.128 0.717 1.000 0.800 CB 1.261 2 residues pruned to eliminate duplicates Z: 9 16.796 2.171 0.499 0.886 1.000 1.000 CB 1.317 10 residues pruned to eliminate duplicates Z: 11 10.762 1.831 0.168 0.833 1.000 0.700 CB 1.194 11 residues pruned to eliminate duplicates Z: 12 8.926 2.034 0.135 0.603 0.818 0.455 CB 1.292 12 residues pruned to eliminate duplicates Z: 20 12.711 1.901 0.205 0.559 0.895 0.579 CB 1.344 16 residues pruned to eliminate duplicates Z: 10 7.219 1.764 0.473 0.748 0.778 0.778 O 0.954 8 residues pruned to eliminate duplicates Z: 10 9.742 1.959 0.254 0.727 1.000 0.778 CB 1.077 10 residues pruned to eliminate duplicates Z: 15 6.685 1.928 0.383 0.292 0.714 0.357 CB 1.184 15 residues pruned to eliminate duplicates Z: 7 6.006 1.809 0.666 0.498 0.667 0.500 CB 1.222 8 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 7 E: 13 F: 14 G: 26 H: 32 I: 9 J: 14 K: 7 L: 27 M: 16 CC for partial structure against native data = 17.92 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.599 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.644 for dens.mod. cycle 2 = 0.300, Contrast = 0.763, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.775, Connect. = 0.693 for dens.mod. cycle 4 = 0.300, Contrast = 0.781, Connect. = 0.698 for dens.mod. cycle 5 = 0.300, Contrast = 0.782, Connect. = 0.701 for dens.mod. cycle 6 = 0.300, Contrast = 0.783, Connect. = 0.704 for dens.mod. cycle 7 = 0.300, Contrast = 0.782, Connect. = 0.706 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.707 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.708 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1527 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 326 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.965 2.013 0.243 0.835 0.889 0.667 CB 1.344 B: 7 14.229 2.176 0.440 0.867 1.000 1.000 CB 1.356 C: 12 21.269 2.029 0.546 0.850 0.909 0.818 O 1.666 D: 6 11.085 2.326 0.022 0.881 1.000 1.000 CB 1.510 6 residues pruned to eliminate duplicates E: 9 11.829 2.172 0.298 0.662 0.875 0.875 CB 1.459 F: 11 13.093 2.022 0.200 0.845 0.900 0.800 O 1.410 11 residues pruned to eliminate duplicates G: 14 16.431 2.111 0.299 0.670 0.923 0.769 CB 1.540 9 residues pruned to eliminate duplicates H: 18 14.775 2.020 0.381 0.605 0.882 0.647 CB 1.317 12 residues pruned to eliminate duplicates I: 13 18.812 1.964 0.417 0.885 1.000 0.833 O 1.409 J: 7 4.753 2.018 0.477 0.835 1.000 1.000 CB 0.488 K: 11 20.372 1.979 0.738 0.890 0.900 0.800 O 1.496 L: 8 5.075 1.837 0.487 0.307 0.714 0.286 CB 1.219 M: 9 6.786 1.609 0.669 0.452 0.750 0.625 CB 1.252 N: 11 14.965 1.991 0.711 0.778 0.800 0.700 CB 1.359 12 residues pruned to eliminate duplicates O: 9 14.362 2.132 0.796 0.654 0.750 0.750 CB 1.533 7 residues pruned to eliminate duplicates P: 14 9.239 1.883 0.473 0.405 0.769 0.385 CB 1.327 Q: 8 8.507 2.074 0.578 0.849 1.000 0.714 CB 0.728 8 residues pruned to eliminate duplicates R: 11 5.700 1.892 0.178 0.244 0.800 0.500 CB 1.359 11 residues pruned to eliminate duplicates S: 8 9.275 2.117 0.058 0.884 1.000 1.000 CB 1.132 T: 6 6.445 1.778 0.004 0.657 1.000 0.800 CB 1.394 U: 9 8.149 1.793 0.714 0.444 0.875 0.500 N 1.135 V: 10 11.788 1.886 0.373 0.875 1.000 0.778 CB 1.104 W: 9 8.167 2.039 0.408 0.856 1.000 0.875 CB 0.742 9 residues pruned to eliminate duplicates X: 12 5.929 1.951 0.332 0.177 0.818 0.455 N 1.241 9 residues pruned to eliminate duplicates Y: 14 12.841 1.829 0.310 0.883 0.923 0.769 CB 1.164 Z: 11 10.576 1.852 0.336 0.847 1.000 0.800 CB 1.004 Z: 7 7.922 1.872 0.555 0.632 0.833 0.667 CB 1.178 7 residues pruned to eliminate duplicates Z: 12 16.299 1.853 0.849 0.743 0.909 0.818 CB 1.270 10 residues pruned to eliminate duplicates Z: 9 7.917 1.898 0.457 0.893 1.000 1.000 CB 0.727 Z: 11 9.372 1.791 0.392 0.885 0.900 0.700 O 0.954 11 residues pruned to eliminate duplicates Z: 7 13.198 2.146 0.516 0.871 1.000 1.000 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 3.520 1.594 0.102 0.593 0.800 0.400 CB 1.025 Z: 7 6.626 1.952 0.335 0.520 0.667 0.333 N 1.526 Z: 7 4.010 1.754 0.577 0.529 0.667 0.333 CB 0.863 Z: 16 18.459 1.784 0.581 0.861 1.000 0.600 CB 1.241 Z: 7 8.089 1.657 0.549 0.780 1.000 0.667 CB 1.005 Z: 11 15.185 1.846 0.592 0.795 0.900 0.800 O 1.402 25 residues pruned to eliminate duplicates Z: 16 14.120 1.807 0.419 0.819 0.933 0.733 CB 1.155 16 residues pruned to eliminate duplicates Z: 15 9.548 1.827 0.163 0.676 0.786 0.643 CB 1.301 24 residues pruned to eliminate duplicates Z: 9 9.089 1.873 0.552 0.751 0.750 0.375 CB 1.178 9 residues pruned to eliminate duplicates Z: 6 6.117 1.693 0.300 0.653 0.800 0.800 CB 1.348 Z: 11 9.482 1.665 0.535 0.831 1.000 0.600 CB 0.882 11 residues pruned to eliminate duplicates 6 0.726 1.843 0.359 0.544 0.800 0.600 CB 0.155 ? Z: 12 22.949 2.078 0.458 0.917 1.000 1.000 O 1.612 12 residues pruned to eliminate duplicates Z: 13 19.068 1.971 0.541 0.885 0.917 0.667 O 1.427 12 residues pruned to eliminate duplicates Z: 10 8.169 1.882 0.755 0.729 0.778 0.556 CB 0.862 Z: 12 4.924 1.781 0.308 0.274 0.727 0.364 CB 1.131 Z: 17 7.808 1.631 0.444 0.467 0.688 0.500 O 1.246 17 residues pruned to eliminate duplicates Z: 8 10.898 1.924 0.804 0.758 0.714 0.571 CB 1.320 8 residues pruned to eliminate duplicates Z: 6 7.212 1.695 0.499 0.526 1.000 0.400 CB 1.237 Z: 11 7.316 1.711 0.444 0.466 0.800 0.600 CB 1.211 10 residues pruned to eliminate duplicates Z: 14 16.698 1.979 0.270 0.784 1.000 0.538 CB 1.435 13 residues pruned to eliminate duplicates 6 1.755 1.467 -0.113 0.309 0.600 0.600 C 1.243 ? Z: 9 7.546 2.066 0.157 0.802 0.875 0.500 CB 0.980 9 residues pruned to eliminate duplicates Z: 9 10.418 1.998 0.460 0.905 1.000 1.000 CB 0.899 8 residues pruned to eliminate duplicates Z: 7 5.117 1.714 0.681 0.233 0.833 0.500 CB 1.186 Z: 7 6.943 2.083 0.044 0.523 0.833 0.833 CB 1.530 7 residues pruned to eliminate duplicates 6 1.610 1.418 -0.152 0.297 0.800 0.600 N 0.938 ? Z: 12 19.055 1.957 0.493 0.836 1.000 0.364 N 1.471 12 residues pruned to eliminate duplicates Z: 6 6.187 1.625 0.266 0.809 1.000 0.800 N 1.028 Z: 25 12.959 2.049 0.333 0.433 0.708 0.458 CB 1.466 33 residues pruned to eliminate duplicates Z: 16 13.845 1.996 0.553 0.510 0.867 0.600 CB 1.317 16 residues pruned to eliminate duplicates Z: 7 6.310 1.938 0.097 0.567 1.000 0.667 CB 1.136 Z: 7 4.385 1.939 0.539 0.863 1.000 1.000 CB 0.440 Z: 6 3.071 1.888 0.009 0.549 0.600 0.400 CB 1.145 Z: 10 9.352 1.895 0.318 0.805 0.889 0.778 O 1.076 10 residues pruned to eliminate duplicates Z: 8 5.645 1.709 0.238 0.362 0.857 0.571 CB 1.365 Z: 6 6.752 1.952 0.156 0.518 1.000 0.400 N 1.314 Z: 10 23.185 2.008 0.853 0.846 1.000 0.667 CB 1.543 12 residues pruned to eliminate duplicates Z: 10 20.479 2.020 0.715 0.901 1.000 0.889 CB 1.407 10 residues pruned to eliminate duplicates Z: 11 7.133 1.992 0.827 0.335 0.700 0.500 CB 1.061 Z: 10 2.084 1.649 0.188 0.178 0.667 0.556 CB 0.785 Z: 11 6.117 1.750 0.575 0.763 0.900 0.800 CB 0.618 7 residues pruned to eliminate duplicates Z: 13 24.670 2.076 0.502 0.906 1.000 1.000 N 1.625 13 residues pruned to eliminate duplicates Z: 16 8.425 1.846 0.141 0.435 0.800 0.467 CB 1.380 17 residues pruned to eliminate duplicates 6 1.939 1.534 0.209 0.277 0.600 0.600 CB 1.002 ? Z: 6 3.511 1.925 0.484 0.155 0.600 0.200 O 1.397 Z: 6 3.753 1.482 0.237 0.589 0.800 0.800 N 1.051 Z: 8 7.241 1.679 0.091 0.726 1.000 0.571 CB 1.219 Z: 12 9.987 1.657 0.723 0.762 0.818 0.636 O 1.021 12 residues pruned to eliminate duplicates Z: 11 10.096 1.637 0.767 0.884 0.900 0.900 CB 0.886 7 residues pruned to eliminate duplicates Z: 15 6.334 1.678 0.243 0.472 0.786 0.643 CB 1.062 14 residues pruned to eliminate duplicates Z: 9 3.759 1.637 0.774 0.423 0.500 0.250 CB 0.992 Z: 27 21.593 2.007 0.342 0.649 0.923 0.615 CB 1.481 26 residues pruned to eliminate duplicates Z: 9 3.703 1.723 -0.081 0.336 0.750 0.500 CB 1.319 6 1.846 1.243 0.357 0.464 0.800 0.600 CB 0.635 ? Z: 9 6.103 2.055 -0.012 0.843 1.000 0.750 CB 0.791 9 residues pruned to eliminate duplicates Z: 13 9.173 1.976 0.292 0.374 0.833 0.500 N 1.424 13 residues pruned to eliminate duplicates Z: 9 4.682 1.676 0.366 0.331 0.875 0.375 CB 0.994 Z: 6 4.174 1.439 0.205 0.579 0.800 0.600 CB 1.247 Z: 11 5.518 1.762 0.476 0.678 0.600 0.400 O 0.950 Z: 7 2.780 1.390 0.793 0.451 0.500 0.333 CB 0.958 Z: 26 11.068 1.871 0.443 0.487 0.760 0.600 CB 1.093 26 residues pruned to eliminate duplicates Z: 10 5.471 1.749 0.185 0.532 0.778 0.444 O 1.096 10 residues pruned to eliminate duplicates Z: 19 9.268 1.789 0.361 0.391 0.778 0.389 CB 1.295 13 residues pruned to eliminate duplicates Z: 8 2.443 1.617 -0.149 0.396 0.714 0.571 CB 1.048 6 residues pruned to eliminate duplicates Z: 7 2.400 1.700 -0.108 0.222 0.833 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 6 6.214 1.413 0.639 0.543 1.000 1.000 CB 1.150 Z: 13 14.188 1.930 0.297 0.885 0.917 0.917 CB 1.288 13 residues pruned to eliminate duplicates Z: 7 2.252 1.602 0.800 0.083 0.667 0.333 CB 0.820 Z: 12 11.899 1.974 0.486 0.750 1.000 0.636 CB 0.979 12 residues pruned to eliminate duplicates Z: 11 4.668 1.726 0.443 0.471 0.500 0.300 CB 1.220 Z: 13 13.094 1.909 0.334 0.811 0.917 0.833 CB 1.235 13 residues pruned to eliminate duplicates Z: 6 4.293 1.808 0.250 0.357 0.800 0.400 CB 1.239 Z: 9 3.199 1.398 0.431 0.265 0.625 0.500 O 1.183 Z: 8 2.884 1.762 -0.008 0.219 0.714 0.429 CB 1.215 Z: 7 7.341 1.897 -0.069 0.674 1.000 0.500 N 1.445 Using tripeptides from previous cycle as seeds Z: 7 4.402 1.674 0.393 0.546 0.667 0.500 N 1.106 7 residues pruned to eliminate duplicates Z: 6 3.243 1.712 0.276 0.591 0.600 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 7 6.605 1.779 0.307 0.575 0.833 0.667 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 8.375 1.673 0.281 0.765 1.000 0.833 O 1.261 6 residues pruned to eliminate duplicates Z: 7 9.798 1.712 0.556 0.724 0.833 0.500 N 1.472 7 residues pruned to eliminate duplicates Z: 6 12.263 1.828 0.531 0.762 1.000 0.800 CB 1.553 7 residues pruned to eliminate duplicates Z: 7 4.855 1.755 0.240 0.429 0.833 0.333 N 1.176 Z: 7 5.447 1.620 0.333 0.563 1.000 0.500 N 0.968 8 residues pruned to eliminate duplicates Z: 6 5.779 1.843 0.213 0.474 1.000 0.200 N 1.186 6 residues pruned to eliminate duplicates Z: 6 5.051 1.805 0.159 0.318 1.000 0.000 N 1.320 6 residues pruned to eliminate duplicates Z: 10 4.363 1.358 0.637 0.287 0.778 0.444 CB 1.069 6 residues pruned to eliminate duplicates Z: 7 3.621 1.596 0.727 0.298 0.833 0.667 CB 0.807 7 residues pruned to eliminate duplicates Z: 7 8.659 1.663 0.647 0.432 1.000 0.667 CB 1.385 5 residues pruned to eliminate duplicates Z: 13 24.410 2.012 0.555 0.852 1.000 0.750 N 1.667 13 residues pruned to eliminate duplicates Z: 14 14.958 1.821 0.685 0.459 1.000 0.308 N 1.410 14 residues pruned to eliminate duplicates Z: 11 21.074 2.058 0.602 0.709 1.000 0.600 N 1.672 10 residues pruned to eliminate duplicates Z: 12 21.774 2.007 0.514 0.862 1.000 0.818 CB 1.587 12 residues pruned to eliminate duplicates Z: 14 23.656 2.050 0.606 0.803 1.000 0.692 N 1.530 14 residues pruned to eliminate duplicates Z: 13 22.172 2.091 0.508 0.825 0.917 0.750 O 1.671 13 residues pruned to eliminate duplicates Z: 14 24.569 2.011 0.624 0.835 0.923 0.846 N 1.693 14 residues pruned to eliminate duplicates Z: 17 20.061 1.943 0.742 0.683 0.938 0.688 N 1.336 15 residues pruned to eliminate duplicates Z: 13 17.240 1.973 0.397 0.790 0.833 0.750 CB 1.680 13 residues pruned to eliminate duplicates Z: 17 19.317 1.975 0.510 0.618 0.938 0.688 N 1.545 17 residues pruned to eliminate duplicates Z: 17 15.595 1.885 0.345 0.746 0.875 0.750 N 1.410 17 residues pruned to eliminate duplicates Z: 14 8.747 1.954 0.180 0.444 0.846 0.385 CB 1.318 13 residues pruned to eliminate duplicates Z: 7 4.561 1.738 0.193 0.325 1.000 0.333 N 1.089 7 residues pruned to eliminate duplicates Z: 12 7.694 2.046 0.120 0.316 0.818 0.273 CB 1.517 12 residues pruned to eliminate duplicates Z: 11 7.022 1.993 0.186 0.382 0.700 0.200 N 1.521 11 residues pruned to eliminate duplicates Z: 14 9.107 1.929 0.187 0.446 0.769 0.308 N 1.516 13 residues pruned to eliminate duplicates Z: 12 10.935 1.729 0.490 0.795 0.909 0.727 CB 1.087 24 residues pruned to eliminate duplicates Z: 11 16.213 1.872 0.682 0.868 0.900 0.600 CB 1.322 11 residues pruned to eliminate duplicates Z: 12 16.246 1.786 0.950 0.777 0.909 0.455 CB 1.211 12 residues pruned to eliminate duplicates Z: 14 13.623 2.038 0.463 0.518 0.846 0.538 CB 1.471 14 residues pruned to eliminate duplicates Z: 14 14.457 1.997 0.739 0.528 0.846 0.538 CB 1.327 14 residues pruned to eliminate duplicates Z: 8 20.297 2.066 0.854 0.841 1.000 0.571 CB 1.494 8 residues pruned to eliminate duplicates Z: 13 11.664 1.903 0.405 0.650 0.917 0.667 N 1.195 13 residues pruned to eliminate duplicates Z: 12 9.557 1.940 0.183 0.677 0.727 0.455 CB 1.466 12 residues pruned to eliminate duplicates Z: 13 11.143 1.909 0.283 0.694 0.833 0.667 CB 1.320 13 residues pruned to eliminate duplicates Z: 10 20.487 2.020 0.482 0.922 1.000 1.000 O 1.604 10 residues pruned to eliminate duplicates Z: 12 10.771 2.000 0.269 0.637 0.818 0.545 CB 1.375 12 residues pruned to eliminate duplicates Z: 13 15.863 1.929 0.443 0.765 0.917 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 18 10.793 1.848 0.352 0.527 0.824 0.471 CB 1.239 14 residues pruned to eliminate duplicates Z: 11 11.060 1.902 0.238 0.673 0.800 0.200 CB 1.583 11 residues pruned to eliminate duplicates Z: 22 14.334 1.963 0.278 0.429 0.952 0.524 CB 1.408 22 residues pruned to eliminate duplicates Z: 24 17.568 1.998 0.393 0.496 0.870 0.565 CB 1.519 24 residues pruned to eliminate duplicates Z: 44 19.412 1.972 0.336 0.533 0.814 0.605 CB 1.335 49 residues pruned to eliminate duplicates Z: 6 4.316 1.690 0.601 0.224 0.800 0.800 CB 1.231 6 residues pruned to eliminate duplicates Z: 14 15.739 2.094 0.340 0.567 0.923 0.846 CB 1.579 14 residues pruned to eliminate duplicates Z: 25 15.426 1.979 0.308 0.444 0.875 0.500 CB 1.473 25 residues pruned to eliminate duplicates Z: 15 17.418 2.039 0.357 0.652 0.929 0.786 CB 1.573 15 residues pruned to eliminate duplicates Z: 6 5.354 1.473 0.476 0.487 1.000 0.600 N 1.116 6 residues pruned to eliminate duplicates Z: 15 13.127 2.027 0.201 0.565 0.929 0.643 CB 1.457 15 residues pruned to eliminate duplicates Z: 22 20.117 2.020 0.480 0.593 0.952 0.667 CB 1.411 22 residues pruned to eliminate duplicates Z: 23 6.137 1.792 0.357 0.269 0.591 0.227 CB 1.183 23 residues pruned to eliminate duplicates Z: 14 8.752 1.900 0.306 0.319 0.846 0.231 CB 1.411 12 residues pruned to eliminate duplicates Z: 14 9.737 1.967 0.357 0.621 0.923 0.615 CB 0.978 14 residues pruned to eliminate duplicates Z: 26 15.429 2.001 0.367 0.467 0.880 0.400 CB 1.326 31 residues pruned to eliminate duplicates Z: 14 17.164 2.004 0.299 0.864 0.923 0.846 CB 1.452 14 residues pruned to eliminate duplicates Z: 17 17.752 2.035 0.673 0.587 0.812 0.625 CB 1.476 17 residues pruned to eliminate duplicates Z: 27 16.272 1.979 0.298 0.455 0.846 0.538 CB 1.538 27 residues pruned to eliminate duplicates Z: 24 13.667 2.028 0.263 0.472 0.826 0.435 CB 1.385 24 residues pruned to eliminate duplicates Z: 14 16.828 2.103 0.339 0.686 0.923 0.615 CB 1.514 14 residues pruned to eliminate duplicates Z: 25 17.020 2.035 0.369 0.520 0.792 0.542 N 1.545 25 residues pruned to eliminate duplicates Z: 13 13.289 2.104 0.242 0.667 0.917 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 25 15.710 2.081 0.352 0.435 0.792 0.500 CB 1.541 25 residues pruned to eliminate duplicates Z: 36 21.276 1.988 0.503 0.459 0.886 0.600 CB 1.417 36 residues pruned to eliminate duplicates Z: 25 15.450 2.083 0.203 0.505 0.792 0.583 CB 1.582 25 residues pruned to eliminate duplicates Z: 22 16.711 2.091 0.161 0.561 0.905 0.667 CB 1.564 22 residues pruned to eliminate duplicates Z: 17 18.628 2.184 0.369 0.646 0.875 0.750 CB 1.553 17 residues pruned to eliminate duplicates Z: 16 7.923 1.924 0.482 0.316 0.667 0.533 CB 1.320 16 residues pruned to eliminate duplicates Z: 24 12.281 1.959 0.312 0.509 0.739 0.435 CB 1.335 24 residues pruned to eliminate duplicates Z: 21 10.737 1.856 0.157 0.393 0.900 0.350 CB 1.392 21 residues pruned to eliminate duplicates Z: 24 19.518 1.997 0.481 0.566 0.870 0.522 CB 1.484 24 residues pruned to eliminate duplicates Z: 29 9.623 1.929 0.359 0.327 0.607 0.321 CB 1.382 29 residues pruned to eliminate duplicates Z: 31 11.593 1.981 0.248 0.298 0.700 0.433 CB 1.533 31 residues pruned to eliminate duplicates Z: 32 15.065 1.890 0.402 0.375 0.806 0.387 CB 1.448 32 residues pruned to eliminate duplicates Z: 27 13.797 1.922 0.556 0.482 0.692 0.192 CB 1.331 27 residues pruned to eliminate duplicates Z: 7 8.933 2.223 0.160 0.740 1.000 0.667 CB 1.141 6 residues pruned to eliminate duplicates Z: 14 11.100 1.817 0.266 0.924 1.000 0.923 CB 0.940 10 residues pruned to eliminate duplicates Z: 13 10.657 1.828 0.340 0.874 0.917 0.667 CB 0.997 13 residues pruned to eliminate duplicates Z: 10 7.925 2.059 0.080 0.600 0.889 0.667 CB 1.215 10 residues pruned to eliminate duplicates Z: 23 14.513 1.982 0.364 0.555 0.909 0.545 CB 1.194 25 residues pruned to eliminate duplicates Z: 8 8.309 1.854 0.549 0.879 1.000 0.286 CB 0.793 8 residues pruned to eliminate duplicates Z: 10 10.192 2.111 0.227 0.758 0.889 0.778 CB 1.172 10 residues pruned to eliminate duplicates Z: 13 12.601 1.879 0.313 0.705 0.917 0.583 CB 1.335 13 residues pruned to eliminate duplicates Z: 13 12.405 1.916 0.230 0.904 1.000 0.833 CB 1.082 22 residues pruned to eliminate duplicates Z: 11 9.561 1.891 0.276 0.874 1.000 0.800 CB 0.912 11 residues pruned to eliminate duplicates Z: 21 8.031 1.692 0.414 0.496 0.750 0.450 CB 1.005 21 residues pruned to eliminate duplicates Z: 8 8.146 1.912 0.390 0.570 1.000 0.571 CB 1.083 8 residues pruned to eliminate duplicates Z: 13 9.725 1.921 0.320 0.589 0.833 0.583 CB 1.220 12 residues pruned to eliminate duplicates Z: 13 15.778 1.939 0.317 0.882 1.000 0.917 CB 1.290 14 residues pruned to eliminate duplicates Z: 13 10.327 1.891 0.143 0.680 0.917 0.750 CB 1.275 13 residues pruned to eliminate duplicates Z: 12 8.691 1.882 0.453 0.549 0.818 0.545 CB 1.116 12 residues pruned to eliminate duplicates Z: 8 10.977 2.024 0.552 0.813 1.000 0.714 CB 1.006 8 residues pruned to eliminate duplicates Z: 8 6.915 1.649 0.262 0.429 1.000 0.143 N 1.352 Z: 6 3.741 1.538 -0.096 0.544 1.000 0.200 O 1.153 6 residues pruned to eliminate duplicates Z: 23 18.112 1.983 0.412 0.661 0.955 0.636 CB 1.245 24 residues pruned to eliminate duplicates Z: 12 20.985 2.043 0.879 0.766 0.909 0.818 CB 1.432 11 residues pruned to eliminate duplicates Z: 11 27.225 2.067 0.778 0.895 1.000 0.900 CB 1.680 11 residues pruned to eliminate duplicates Z: 17 14.679 2.033 0.491 0.575 0.938 0.562 CB 1.200 17 residues pruned to eliminate duplicates Z: 24 20.561 1.975 0.524 0.665 0.913 0.565 CB 1.340 24 residues pruned to eliminate duplicates Z: 25 15.868 1.921 0.479 0.654 0.958 0.500 CB 1.031 25 residues pruned to eliminate duplicates Z: 20 13.793 1.963 0.334 0.522 0.895 0.684 CB 1.321 20 residues pruned to eliminate duplicates Z: 20 13.996 1.958 0.593 0.585 0.737 0.474 CB 1.288 20 residues pruned to eliminate duplicates Z: 13 16.962 2.011 0.727 0.738 0.917 0.833 CB 1.242 13 residues pruned to eliminate duplicates Z: 16 13.834 1.953 0.615 0.563 0.733 0.400 CB 1.453 16 residues pruned to eliminate duplicates Z: 19 19.584 1.978 0.721 0.586 0.889 0.556 CB 1.405 19 residues pruned to eliminate duplicates Z: 18 13.487 1.983 0.515 0.570 0.765 0.353 CB 1.330 18 residues pruned to eliminate duplicates Z: 13 6.026 1.745 0.513 0.374 0.583 0.250 CB 1.292 13 residues pruned to eliminate duplicates Z: 20 15.110 1.964 0.579 0.704 0.895 0.632 CB 1.038 20 residues pruned to eliminate duplicates Z: 18 11.525 1.961 0.349 0.668 0.824 0.471 CB 1.098 18 residues pruned to eliminate duplicates Z: 16 12.336 2.027 0.447 0.585 0.867 0.467 CB 1.155 16 residues pruned to eliminate duplicates Z: 21 10.513 1.953 0.667 0.487 0.800 0.450 CB 0.914 21 residues pruned to eliminate duplicates Z: 11 10.640 2.015 0.459 0.680 0.800 0.500 CB 1.213 11 residues pruned to eliminate duplicates Z: 26 17.199 1.949 0.661 0.622 0.840 0.600 CB 1.127 26 residues pruned to eliminate duplicates Z: 12 6.989 1.811 0.573 0.533 0.636 0.545 CB 1.126 12 residues pruned to eliminate duplicates Z: 16 12.571 1.848 0.353 0.693 0.867 0.733 CB 1.256 16 residues pruned to eliminate duplicates Z: 13 14.269 1.875 0.600 0.727 0.917 0.667 CB 1.221 13 residues pruned to eliminate duplicates Z: 23 17.427 1.871 0.606 0.667 0.818 0.455 CB 1.296 23 residues pruned to eliminate duplicates Z: 23 15.219 1.923 0.382 0.734 0.864 0.545 CB 1.146 23 residues pruned to eliminate duplicates Z: 10 8.122 1.819 0.168 0.731 0.778 0.556 O 1.332 10 residues pruned to eliminate duplicates Z: 9 6.461 2.023 0.241 0.315 0.750 0.375 N 1.488 5 residues pruned to eliminate duplicates Z: 12 15.317 2.070 0.264 0.687 1.000 0.636 CB 1.487 12 residues pruned to eliminate duplicates Z: 9 7.556 1.990 0.045 0.348 1.000 0.250 O 1.516 9 residues pruned to eliminate duplicates Z: 20 13.294 2.092 0.301 0.412 0.895 0.579 CB 1.373 16 residues pruned to eliminate duplicates Z: 11 12.389 1.915 0.174 0.858 1.000 0.900 CB 1.283 11 residues pruned to eliminate duplicates Z: 14 14.191 2.136 0.167 0.565 0.923 0.615 O 1.607 14 residues pruned to eliminate duplicates Z: 16 14.217 2.112 0.201 0.513 0.933 0.600 CB 1.531 16 residues pruned to eliminate duplicates Z: 13 15.180 2.198 0.281 0.612 0.917 0.583 O 1.526 13 residues pruned to eliminate duplicates Z: 22 12.056 2.071 0.256 0.410 0.857 0.524 CB 1.297 21 residues pruned to eliminate duplicates Z: 9 12.973 2.101 0.292 0.863 1.000 1.000 CB 1.240 9 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 9 E: 16 F: 16 G: 49 H: 13 I: 13 J: 7 K: 27 L: 26 CC for partial structure against native data = 19.44 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.604 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.644 for dens.mod. cycle 2 = 0.300, Contrast = 0.768, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.774, Connect. = 0.691 for dens.mod. cycle 4 = 0.300, Contrast = 0.778, Connect. = 0.696 for dens.mod. cycle 5 = 0.300, Contrast = 0.777, Connect. = 0.698 for dens.mod. cycle 6 = 0.300, Contrast = 0.776, Connect. = 0.701 for dens.mod. cycle 7 = 0.300, Contrast = 0.773, Connect. = 0.703 for dens.mod. cycle 8 = 0.300, Contrast = 0.771, Connect. = 0.704 for dens.mod. cycle 9 = 0.300, Contrast = 0.769, Connect. = 0.705 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1568 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.960 2.105 0.131 0.869 1.000 0.875 CB 1.298 B: 12 23.514 2.176 0.415 0.839 1.000 0.545 O 1.720 C: 14 14.205 1.989 0.546 0.767 0.846 0.538 CB 1.195 D: 6 12.489 2.081 0.443 0.789 1.000 0.600 CB 1.444 E: 14 12.369 1.909 0.203 0.812 0.846 0.692 CB 1.345 14 residues pruned to eliminate duplicates F: 11 8.850 2.068 0.269 0.847 1.000 0.900 CB 0.791 G: 8 13.058 1.958 0.590 0.716 0.857 0.714 O 1.521 H: 6 2.695 1.437 0.647 0.289 0.600 0.400 O 1.076 I: 6 3.456 1.741 0.061 0.422 0.800 0.400 CB 1.135 J: 6 6.253 2.031 0.117 0.580 0.800 0.400 O 1.427 K: 9 21.439 2.131 0.795 0.861 1.000 0.875 CB 1.456 8 residues pruned to eliminate duplicates L: 11 12.806 1.839 0.510 0.871 1.000 0.700 O 1.063 M: 10 8.112 1.896 0.527 0.884 1.000 1.000 CB 0.675 N: 8 14.173 2.197 0.311 0.761 1.000 0.571 CB 1.475 6 residues pruned to eliminate duplicates O: 11 13.613 1.644 0.815 0.836 0.900 0.700 CB 1.199 P: 13 11.621 1.649 0.478 0.817 0.917 0.583 CB 1.139 10 residues pruned to eliminate duplicates Q: 15 4.716 1.765 0.215 0.291 0.643 0.214 N 1.156 R: 8 3.757 2.009 -0.335 0.675 0.857 0.714 CB 1.057 S: 7 14.806 2.231 0.392 0.855 1.000 0.833 CB 1.436 6 residues pruned to eliminate duplicates T: 7 2.328 1.513 -0.035 0.303 0.667 0.500 N 1.215 U: 7 6.775 1.585 0.426 0.726 0.833 0.833 O 1.198 V: 6 4.523 1.722 0.416 0.298 0.800 0.400 N 1.300 W: 11 16.519 2.097 0.308 0.861 0.900 0.700 O 1.555 10 residues pruned to eliminate duplicates X: 13 18.120 1.987 0.415 0.899 1.000 0.750 CB 1.329 14 residues pruned to eliminate duplicates Y: 15 9.004 1.918 0.127 0.418 0.929 0.500 CB 1.306 12 residues pruned to eliminate duplicates Z: 12 9.990 1.893 0.964 0.543 0.636 0.455 CB 1.220 11 residues pruned to eliminate duplicates Z: 9 9.196 1.850 0.216 0.827 1.000 0.875 O 1.089 9 residues pruned to eliminate duplicates Z: 7 10.007 2.027 0.529 0.613 0.833 0.500 CB 1.420 5 residues pruned to eliminate duplicates Z: 11 3.682 1.779 0.247 0.329 0.700 0.600 CB 0.904 Z: 13 9.977 1.821 0.396 0.839 0.917 0.833 CB 0.923 10 residues pruned to eliminate duplicates Z: 33 16.396 1.960 0.368 0.574 0.781 0.562 CB 1.288 27 residues pruned to eliminate duplicates Z: 13 15.875 2.028 0.289 0.884 0.917 0.917 CB 1.382 13 residues pruned to eliminate duplicates Z: 12 11.711 1.702 0.426 0.814 1.000 0.545 O 1.107 12 residues pruned to eliminate duplicates Z: 14 9.354 2.000 0.295 0.319 0.846 0.308 CB 1.445 14 residues pruned to eliminate duplicates Z: 10 13.570 2.066 0.478 0.791 0.778 0.444 N 1.475 10 residues pruned to eliminate duplicates Z: 7 5.888 1.736 0.065 0.629 0.833 0.667 N 1.382 Z: 12 8.535 1.887 0.546 0.869 1.000 1.000 CB 0.644 10 residues pruned to eliminate duplicates Z: 7 3.797 1.684 0.311 0.568 1.000 0.500 CB 0.657 Z: 11 12.605 1.968 0.287 0.817 0.900 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 7 4.839 2.005 -0.065 0.466 1.000 0.667 CB 1.092 Z: 15 15.388 1.935 0.332 0.838 1.000 0.786 CB 1.193 Z: 9 3.133 1.714 -0.060 0.322 0.875 0.375 CB 0.956 Z: 10 6.513 1.811 0.161 0.748 1.000 0.667 CB 0.827 10 residues pruned to eliminate duplicates Z: 14 4.799 1.558 0.432 0.351 0.615 0.462 CB 1.139 10 residues pruned to eliminate duplicates Z: 14 12.716 2.003 0.393 0.836 0.923 0.769 CB 1.025 14 residues pruned to eliminate duplicates Z: 8 3.513 1.881 0.135 0.666 0.714 0.714 CB 0.747 Z: 9 7.065 1.827 0.660 0.835 0.625 0.500 CB 0.987 Z: 11 22.012 2.140 0.563 0.864 1.000 0.700 O 1.526 11 residues pruned to eliminate duplicates Z: 6 9.556 2.026 0.960 0.556 0.800 0.600 CB 1.274 6 residues pruned to eliminate duplicates Z: 9 9.653 1.953 0.372 0.745 0.875 0.750 CB 1.169 9 residues pruned to eliminate duplicates Z: 6 4.749 1.792 0.336 0.607 1.000 0.800 CB 0.801 Z: 12 7.924 2.042 0.083 0.901 1.000 1.000 CB 0.771 10 residues pruned to eliminate duplicates Z: 20 6.483 1.604 0.367 0.323 0.684 0.316 CB 1.204 20 residues pruned to eliminate duplicates Z: 12 12.146 1.945 0.411 0.897 1.000 0.909 CB 0.955 12 residues pruned to eliminate duplicates Z: 6 2.664 1.482 0.191 0.327 0.800 0.400 O 1.020 Z: 6 6.866 1.844 0.503 0.636 1.000 0.800 CB 0.975 Z: 7 6.348 2.006 0.475 0.875 1.000 0.833 CB 0.637 7 residues pruned to eliminate duplicates Z: 8 10.926 2.074 -0.008 0.816 1.000 0.571 O 1.525 Z: 11 4.994 1.840 0.454 0.582 0.800 0.400 CB 0.682 Z: 10 9.767 1.816 0.127 0.796 1.000 0.889 CB 1.228 5 residues pruned to eliminate duplicates Z: 6 3.831 1.854 0.622 0.262 0.600 0.400 O 1.246 6 residues pruned to eliminate duplicates Z: 13 17.511 1.818 0.530 0.885 1.000 0.833 CB 1.312 14 residues pruned to eliminate duplicates Z: 8 10.976 1.895 0.468 0.701 1.000 0.571 CB 1.242 Z: 8 15.038 1.972 0.613 0.818 0.857 0.571 N 1.581 9 residues pruned to eliminate duplicates Z: 11 9.099 1.886 0.435 0.874 1.000 0.900 CB 0.774 11 residues pruned to eliminate duplicates Z: 9 9.227 1.777 0.614 0.790 0.875 0.750 CB 1.008 9 residues pruned to eliminate duplicates Z: 10 5.560 1.668 0.310 0.415 0.889 0.556 CB 1.043 6 residues pruned to eliminate duplicates Z: 6 3.558 1.773 0.107 0.423 0.800 0.600 CB 1.098 Z: 9 7.235 1.867 0.449 0.497 0.750 0.625 CB 1.264 Z: 6 4.078 1.668 0.555 0.478 0.800 0.400 CB 0.899 6 residues pruned to eliminate duplicates Z: 7 2.507 1.509 0.025 0.288 0.833 0.500 N 1.008 Z: 17 10.027 1.952 0.177 0.613 0.750 0.688 CB 1.307 17 residues pruned to eliminate duplicates Z: 13 10.768 1.812 0.500 0.883 0.833 0.833 CB 0.993 13 residues pruned to eliminate duplicates Z: 6 7.986 1.810 0.487 0.856 1.000 1.000 CB 0.978 Z: 13 6.189 1.670 0.060 0.448 0.917 0.417 CB 1.162 Z: 8 12.243 1.976 0.395 0.894 1.000 1.000 CB 1.204 8 residues pruned to eliminate duplicates Z: 14 3.125 1.596 0.309 0.148 0.692 0.538 CB 0.926 Z: 8 6.386 1.807 0.154 0.661 0.857 0.857 CB 1.164 8 residues pruned to eliminate duplicates Z: 10 11.355 2.032 0.319 0.594 0.889 0.556 CB 1.452 10 residues pruned to eliminate duplicates 6 1.628 1.580 0.188 0.287 0.400 0.400 CB 1.233 ? Z: 10 6.485 1.637 0.700 0.632 0.889 0.556 CB 0.772 Z: 9 7.658 1.879 0.280 0.866 1.000 0.875 CB 0.824 8 residues pruned to eliminate duplicates Z: 10 6.405 1.880 0.363 0.707 0.778 0.556 CB 0.887 10 residues pruned to eliminate duplicates Z: 18 11.931 1.941 0.425 0.395 0.765 0.471 CB 1.528 13 residues pruned to eliminate duplicates Z: 6 2.270 1.701 0.022 0.460 0.600 0.600 CB 1.015 Z: 7 6.402 1.791 0.151 0.550 1.000 0.833 O 1.206 6 residues pruned to eliminate duplicates Z: 8 4.199 1.703 -0.015 0.379 1.000 0.714 CB 1.076 Z: 7 4.820 1.569 0.905 0.373 0.667 0.167 CB 1.131 Z: 14 16.704 1.890 0.358 0.866 1.000 0.769 CB 1.321 15 residues pruned to eliminate duplicates Z: 7 3.433 2.039 0.779 0.637 0.833 0.833 CB 0.408 7 residues pruned to eliminate duplicates Z: 13 10.853 1.753 0.264 0.866 1.000 0.917 CB 1.035 13 residues pruned to eliminate duplicates Z: 7 4.239 1.680 0.775 0.450 0.833 0.500 CB 0.733 Z: 11 2.122 1.372 0.748 0.257 0.500 0.400 CB 0.739 Z: 9 3.546 1.803 0.004 0.353 0.625 0.250 O 1.299 Z: 8 10.567 1.899 0.825 0.862 1.000 0.571 CB 0.846 Z: 9 2.343 1.642 0.182 0.254 0.500 0.375 N 1.133 8 residues pruned to eliminate duplicates Z: 8 4.442 1.468 0.254 0.532 0.857 0.429 CB 1.031 Z: 9 2.726 1.572 0.116 0.256 0.625 0.375 CB 1.163 8 1.433 1.379 0.185 0.206 0.571 0.571 CB 0.821 ? Z: 6 6.422 1.767 0.033 0.863 1.000 0.600 CB 1.155 6 residues pruned to eliminate duplicates 6 1.587 1.444 0.118 0.100 0.800 0.400 CB 0.916 ? Z: 6 10.435 2.376 0.080 0.728 1.000 0.600 CB 1.481 6 residues pruned to eliminate duplicates Z: 7 2.604 1.674 0.346 0.363 0.833 0.500 CB 0.656 Z: 7 3.749 1.369 0.749 0.399 0.667 0.500 CB 1.065 Z: 6 2.720 1.408 0.175 0.309 1.000 0.400 O 0.910 Z: 17 8.073 1.541 0.474 0.397 0.875 0.375 CB 1.132 24 residues pruned to eliminate duplicates Z: 6 2.769 1.619 0.016 0.671 1.000 1.000 CB 0.643 Z: 11 3.902 1.433 0.590 0.228 0.800 0.500 CB 0.930 Z: 8 3.642 1.633 0.518 0.453 0.714 0.429 CB 0.816 Z: 15 3.396 1.466 0.327 0.361 0.714 0.214 CB 0.758 Z: 11 9.667 1.791 0.434 0.538 1.000 0.500 CB 1.147 14 residues pruned to eliminate duplicates Z: 7 3.225 1.547 0.549 0.247 0.667 0.333 N 1.104 Z: 6 3.987 1.309 0.399 0.486 1.000 0.600 CB 0.987 6 1.370 1.286 0.113 0.421 0.800 0.400 CB 0.581 ? Using tripeptides from previous cycle as seeds Z: 7 3.898 1.653 0.211 0.249 0.833 0.167 CB 1.274 6 residues pruned to eliminate duplicates Z: 6 7.097 1.705 0.660 0.645 0.800 0.400 O 1.224 6 residues pruned to eliminate duplicates Z: 6 2.491 1.689 0.117 0.358 0.600 0.400 CB 1.147 Z: 7 6.859 1.617 0.657 0.449 0.833 0.833 CB 1.322 Z: 15 20.062 2.082 0.282 0.807 0.929 0.786 O 1.656 13 residues pruned to eliminate duplicates Z: 15 19.597 2.027 0.458 0.772 0.857 0.571 O 1.626 15 residues pruned to eliminate duplicates Z: 14 25.920 1.993 0.712 0.823 1.000 0.769 O 1.592 15 residues pruned to eliminate duplicates Z: 13 21.911 2.132 0.504 0.858 0.917 0.833 CB 1.584 13 residues pruned to eliminate duplicates Z: 14 14.419 2.006 0.771 0.441 0.769 0.385 N 1.554 12 residues pruned to eliminate duplicates Z: 12 22.546 2.111 0.614 0.823 0.909 0.818 O 1.658 12 residues pruned to eliminate duplicates Z: 11 25.826 2.163 0.788 0.833 0.900 0.900 CB 1.760 11 residues pruned to eliminate duplicates Z: 14 21.008 2.062 0.755 0.807 0.923 0.769 CB 1.334 14 residues pruned to eliminate duplicates Z: 16 17.822 2.026 0.302 0.729 0.933 0.600 N 1.521 16 residues pruned to eliminate duplicates Z: 16 22.498 2.137 0.582 0.704 0.867 0.600 N 1.646 16 residues pruned to eliminate duplicates Z: 6 7.758 1.800 0.766 0.544 0.800 0.200 N 1.307 6 residues pruned to eliminate duplicates Z: 13 9.474 2.032 0.566 0.522 0.667 0.333 N 1.262 13 residues pruned to eliminate duplicates Z: 19 12.710 1.829 0.464 0.510 0.833 0.389 CB 1.330 19 residues pruned to eliminate duplicates Z: 6 2.779 1.769 0.217 0.126 0.800 0.200 N 1.153 6 residues pruned to eliminate duplicates Z: 11 10.504 2.106 0.546 0.371 0.700 0.300 N 1.674 6 residues pruned to eliminate duplicates Z: 13 13.713 1.749 0.508 0.642 0.917 0.417 CB 1.433 9 residues pruned to eliminate duplicates Z: 8 10.145 1.756 0.608 0.767 0.857 0.429 O 1.251 8 residues pruned to eliminate duplicates Z: 9 5.846 1.997 0.479 0.267 0.625 0.125 N 1.460 9 residues pruned to eliminate duplicates Z: 13 12.225 1.953 0.635 0.442 0.750 0.333 N 1.565 13 residues pruned to eliminate duplicates Z: 15 10.626 1.998 0.333 0.545 0.786 0.429 CB 1.299 15 residues pruned to eliminate duplicates Z: 14 13.060 2.009 0.529 0.503 0.769 0.462 CB 1.529 15 residues pruned to eliminate duplicates Z: 12 18.855 1.774 0.962 0.863 0.909 0.636 CB 1.318 21 residues pruned to eliminate duplicates Z: 11 21.370 1.890 0.650 0.894 1.000 0.800 CB 1.554 11 residues pruned to eliminate duplicates Z: 17 16.496 1.887 0.608 0.561 0.875 0.625 CB 1.464 14 residues pruned to eliminate duplicates Z: 11 6.544 1.689 0.431 0.611 0.600 0.300 N 1.284 11 residues pruned to eliminate duplicates Z: 13 7.318 1.798 0.346 0.358 0.833 0.083 CB 1.221 13 residues pruned to eliminate duplicates Z: 8 7.257 1.886 0.519 0.524 0.714 0.429 N 1.309 8 residues pruned to eliminate duplicates Z: 13 4.969 1.756 0.328 0.347 0.667 0.250 CB 1.090 13 residues pruned to eliminate duplicates Z: 10 4.370 1.714 0.171 0.462 0.778 0.222 N 0.970 10 residues pruned to eliminate duplicates Z: 21 11.456 1.929 0.172 0.348 0.850 0.150 CB 1.573 30 residues pruned to eliminate duplicates Z: 19 6.749 1.880 0.012 0.230 0.722 0.111 N 1.585 19 residues pruned to eliminate duplicates Z: 21 9.274 1.885 0.312 0.260 0.750 0.200 CB 1.470 21 residues pruned to eliminate duplicates Z: 13 10.089 2.012 0.397 0.448 0.833 0.417 CB 1.311 13 residues pruned to eliminate duplicates Z: 19 8.658 1.802 0.416 0.345 0.778 0.389 CB 1.217 19 residues pruned to eliminate duplicates Z: 21 8.569 1.743 0.449 0.337 0.750 0.350 CB 1.208 21 residues pruned to eliminate duplicates Z: 24 13.616 2.000 0.441 0.450 0.783 0.435 CB 1.325 24 residues pruned to eliminate duplicates Z: 25 12.716 1.995 0.327 0.419 0.750 0.417 CB 1.422 25 residues pruned to eliminate duplicates Z: 32 14.630 1.980 0.279 0.398 0.774 0.419 CB 1.492 32 residues pruned to eliminate duplicates Z: 17 13.112 2.077 0.297 0.552 0.812 0.438 CB 1.424 17 residues pruned to eliminate duplicates Z: 26 11.612 1.977 0.160 0.441 0.800 0.440 CB 1.346 26 residues pruned to eliminate duplicates Z: 29 20.655 2.047 0.334 0.558 0.929 0.643 CB 1.455 40 residues pruned to eliminate duplicates Z: 13 19.322 2.112 0.303 0.915 1.000 0.917 CB 1.433 13 residues pruned to eliminate duplicates Z: 14 12.247 2.143 0.014 0.730 0.846 0.615 CB 1.503 14 residues pruned to eliminate duplicates Z: 12 18.547 2.165 0.278 0.869 1.000 0.909 CB 1.477 12 residues pruned to eliminate duplicates Z: 15 10.175 1.933 0.273 0.570 0.714 0.357 CB 1.447 15 residues pruned to eliminate duplicates Z: 22 10.533 2.005 0.127 0.489 0.762 0.667 CB 1.350 22 residues pruned to eliminate duplicates Z: 17 16.311 2.040 0.583 0.596 0.812 0.500 CB 1.417 17 residues pruned to eliminate duplicates Z: 21 14.856 2.044 0.207 0.635 0.850 0.650 CB 1.396 21 residues pruned to eliminate duplicates Z: 23 11.426 2.080 0.155 0.506 0.727 0.545 CB 1.385 23 residues pruned to eliminate duplicates Z: 26 16.030 2.036 0.323 0.535 0.800 0.520 CB 1.438 26 residues pruned to eliminate duplicates Z: 25 14.126 2.028 0.099 0.625 0.792 0.625 CB 1.453 25 residues pruned to eliminate duplicates Z: 31 16.521 2.032 0.193 0.509 0.833 0.567 CB 1.480 31 residues pruned to eliminate duplicates Z: 8 4.078 1.787 0.366 0.429 0.714 0.429 N 0.951 Z: 10 9.411 1.916 0.424 0.791 0.778 0.667 O 1.145 10 residues pruned to eliminate duplicates Z: 10 11.660 1.780 0.567 0.842 0.889 0.556 O 1.169 10 residues pruned to eliminate duplicates Z: 16 10.708 1.740 0.463 0.524 0.800 0.467 N 1.326 10 residues pruned to eliminate duplicates Z: 10 12.954 1.874 0.542 0.811 1.000 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 6 6.640 2.036 0.184 0.819 0.600 0.400 O 1.557 6 residues pruned to eliminate duplicates Z: 24 10.708 1.887 0.299 0.424 0.739 0.348 CB 1.333 41 residues pruned to eliminate duplicates Z: 10 9.277 1.764 0.760 0.722 0.667 0.444 N 1.223 Z: 11 11.029 1.846 0.470 0.804 0.700 0.300 CB 1.408 20 residues pruned to eliminate duplicates Z: 10 9.939 1.885 0.552 0.762 0.667 0.667 N 1.345 10 residues pruned to eliminate duplicates Z: 27 14.471 1.869 0.389 0.543 0.808 0.385 CB 1.297 20 residues pruned to eliminate duplicates Z: 13 11.131 1.718 0.343 0.709 0.917 0.333 O 1.258 13 residues pruned to eliminate duplicates Z: 11 9.625 1.990 0.317 0.559 0.800 0.600 CB 1.371 Z: 6 3.158 1.572 0.283 0.239 0.800 0.400 N 1.184 6 residues pruned to eliminate duplicates Z: 16 14.314 2.013 0.259 0.489 0.933 0.467 CB 1.580 11 residues pruned to eliminate duplicates Z: 6 3.590 1.652 0.674 0.265 0.600 0.600 N 1.265 6 residues pruned to eliminate duplicates Z: 45 19.542 1.941 0.377 0.487 0.864 0.432 CB 1.293 58 residues pruned to eliminate duplicates Z: 6 2.922 1.433 0.368 0.428 1.000 0.800 O 0.718 6 residues pruned to eliminate duplicates Z: 12 15.925 2.070 0.431 0.643 0.909 0.818 CB 1.561 12 residues pruned to eliminate duplicates Z: 27 17.825 1.863 0.436 0.529 0.962 0.654 CB 1.320 26 residues pruned to eliminate duplicates Z: 11 8.992 1.873 0.045 0.813 0.900 0.600 O 1.230 11 residues pruned to eliminate duplicates Z: 9 8.893 2.064 0.265 0.680 0.750 0.625 CB 1.361 9 residues pruned to eliminate duplicates Z: 9 10.882 1.954 0.096 0.750 1.000 0.500 CB 1.437 Z: 13 14.905 1.927 0.298 0.869 1.000 0.833 CB 1.256 22 residues pruned to eliminate duplicates Z: 22 10.367 1.801 0.353 0.398 0.714 0.476 CB 1.448 22 residues pruned to eliminate duplicates Z: 11 9.546 1.972 0.324 0.630 0.800 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 11 14.939 1.773 0.574 0.784 1.000 0.900 CB 1.319 11 residues pruned to eliminate duplicates Z: 11 11.817 1.827 0.475 0.573 0.900 0.600 CB 1.436 26 residues pruned to eliminate duplicates Z: 13 16.552 1.915 0.341 0.881 1.000 0.917 CB 1.348 13 residues pruned to eliminate duplicates Z: 12 17.125 1.939 0.453 0.867 1.000 0.818 CB 1.340 12 residues pruned to eliminate duplicates Z: 17 7.565 1.824 0.483 0.427 0.688 0.375 CB 1.097 16 residues pruned to eliminate duplicates Z: 6 4.259 1.710 0.109 0.382 0.800 0.400 O 1.423 Z: 8 15.444 2.124 0.482 0.830 1.000 0.857 O 1.394 7 residues pruned to eliminate duplicates Z: 10 18.812 1.989 0.515 0.860 1.000 0.778 CB 1.529 8 residues pruned to eliminate duplicates Z: 11 16.436 1.927 0.622 0.774 1.000 0.600 O 1.305 12 residues pruned to eliminate duplicates Z: 10 23.421 2.160 0.607 0.900 1.000 1.000 O 1.606 10 residues pruned to eliminate duplicates Z: 10 20.265 2.080 0.510 0.755 1.000 0.778 CB 1.714 10 residues pruned to eliminate duplicates Z: 9 22.026 2.175 0.503 0.910 1.000 1.000 O 1.689 9 residues pruned to eliminate duplicates Z: 11 16.806 2.037 0.315 0.803 1.000 0.900 O 1.522 11 residues pruned to eliminate duplicates Z: 20 14.176 1.962 0.511 0.468 0.789 0.579 CB 1.436 18 residues pruned to eliminate duplicates Z: 11 26.469 2.168 0.707 0.884 1.000 0.900 CB 1.634 11 residues pruned to eliminate duplicates Z: 12 20.089 2.069 0.861 0.791 0.818 0.727 CB 1.489 12 residues pruned to eliminate duplicates Z: 21 9.424 1.796 0.362 0.442 0.800 0.500 CB 1.143 21 residues pruned to eliminate duplicates Z: 16 13.447 2.033 0.384 0.589 0.800 0.533 CB 1.416 16 residues pruned to eliminate duplicates Z: 9 4.598 1.901 0.287 0.484 0.625 0.250 CB 1.081 9 residues pruned to eliminate duplicates Z: 27 14.086 1.804 0.439 0.532 0.885 0.462 CB 1.166 27 residues pruned to eliminate duplicates Z: 10 6.022 1.874 0.008 0.516 0.889 0.667 CB 1.176 10 residues pruned to eliminate duplicates Z: 18 12.979 2.000 0.267 0.584 0.882 0.529 CB 1.299 18 residues pruned to eliminate duplicates Z: 21 15.007 1.971 0.615 0.654 0.850 0.550 CB 1.075 21 residues pruned to eliminate duplicates Z: 24 16.124 1.972 0.567 0.724 0.870 0.478 CB 1.022 24 residues pruned to eliminate duplicates Z: 25 14.651 1.944 0.411 0.724 0.917 0.625 CB 0.972 25 residues pruned to eliminate duplicates Z: 19 12.063 2.002 0.452 0.536 0.722 0.444 CB 1.307 19 residues pruned to eliminate duplicates Z: 22 17.953 2.044 0.601 0.652 0.857 0.524 CB 1.213 22 residues pruned to eliminate duplicates Z: 21 12.282 2.008 0.472 0.699 0.800 0.700 CB 0.968 21 residues pruned to eliminate duplicates Z: 15 13.912 1.831 0.737 0.737 0.857 0.643 CB 1.103 14 residues pruned to eliminate duplicates Z: 16 11.434 1.809 0.372 0.841 0.933 0.667 CB 0.950 16 residues pruned to eliminate duplicates Z: 28 17.543 1.937 0.440 0.753 0.889 0.667 CB 1.087 29 residues pruned to eliminate duplicates Z: 6 3.728 2.116 -0.057 0.488 0.800 0.400 CB 1.057 5 residues pruned to eliminate duplicates Z: 8 10.256 2.167 0.147 0.796 1.000 0.714 CB 1.203 8 residues pruned to eliminate duplicates Z: 11 13.751 1.767 0.686 0.847 1.000 0.800 CB 1.083 9 residues pruned to eliminate duplicates Z: 10 9.086 1.878 0.355 0.771 0.889 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 14 9.012 1.807 0.638 0.391 0.769 0.538 CB 1.233 14 residues pruned to eliminate duplicates Z: 9 7.634 1.951 0.323 0.570 0.875 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 15 5.372 1.877 0.260 0.353 0.714 0.429 CB 0.997 15 residues pruned to eliminate duplicates Z: 22 9.203 2.002 0.119 0.522 0.810 0.429 CB 1.084 23 residues pruned to eliminate duplicates Z: 11 10.904 2.032 0.197 0.822 0.900 0.700 CB 1.192 11 residues pruned to eliminate duplicates Z: 8 10.993 2.200 0.046 0.602 1.000 0.429 CB 1.639 8 residues pruned to eliminate duplicates Z: 6 13.455 2.362 0.322 0.615 1.000 0.800 CB 1.728 6 residues pruned to eliminate duplicates Z: 7 12.105 2.377 0.087 0.769 0.833 0.667 CB 1.808 7 residues pruned to eliminate duplicates Z: 11 9.969 2.067 0.113 0.772 1.000 0.800 CB 1.077 11 residues pruned to eliminate duplicates Z: 12 8.368 1.849 0.417 0.711 0.727 0.545 CB 1.093 12 residues pruned to eliminate duplicates Z: 8 9.929 2.225 0.188 0.811 0.857 0.571 CB 1.264 8 residues pruned to eliminate duplicates Z: 7 9.090 2.108 0.268 0.821 1.000 0.667 CB 1.051 7 residues pruned to eliminate duplicates Z: 8 5.320 1.779 0.354 0.439 0.857 0.571 CB 1.037 8 residues pruned to eliminate duplicates Z: 13 12.511 2.015 0.630 0.766 0.917 0.667 CB 0.947 14 residues pruned to eliminate duplicates Z: 15 16.334 1.920 0.275 0.884 1.000 0.857 CB 1.289 11 residues pruned to eliminate duplicates Z: 15 15.673 1.926 0.391 0.875 0.929 0.857 CB 1.225 15 residues pruned to eliminate duplicates Z: 15 15.052 1.865 0.424 0.870 0.929 0.714 CB 1.190 15 residues pruned to eliminate duplicates Z: 13 10.503 1.937 0.372 0.827 0.833 0.583 CB 1.032 13 residues pruned to eliminate duplicates 206 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 7 D: 7 E: 16 F: 15 G: 70 H: 21 I: 27 J: 25 CC for partial structure against native data = 17.28 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.595 for dens.mod. cycle 1 = 0.300, Contrast = 0.702, Connect. = 0.635 for dens.mod. cycle 2 = 0.300, Contrast = 0.762, Connect. = 0.672 for dens.mod. cycle 3 = 0.300, Contrast = 0.765, Connect. = 0.683 for dens.mod. cycle 4 = 0.300, Contrast = 0.765, Connect. = 0.690 for dens.mod. cycle 5 = 0.300, Contrast = 0.764, Connect. = 0.694 for dens.mod. cycle 6 = 0.300, Contrast = 0.761, Connect. = 0.698 for dens.mod. cycle 7 = 0.300, Contrast = 0.759, Connect. = 0.700 for dens.mod. cycle 8 = 0.300, Contrast = 0.756, Connect. = 0.702 for dens.mod. cycle 9 = 0.300, Contrast = 0.754, Connect. = 0.703 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1570 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 329 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.308 1.889 0.697 0.814 0.889 0.667 CB 1.274 B: 9 15.013 2.144 0.052 0.891 1.000 1.000 N 1.692 C: 6 7.871 2.371 -0.241 0.834 1.000 1.000 CB 1.466 D: 7 5.227 1.698 0.573 0.357 0.833 0.667 N 1.119 E: 14 15.496 1.988 0.316 0.809 0.846 0.692 CB 1.483 9 residues pruned to eliminate duplicates F: 21 13.689 1.917 0.687 0.514 0.650 0.600 CB 1.435 15 residues pruned to eliminate duplicates G: 12 12.887 1.761 0.718 0.864 0.909 0.727 CB 1.036 10 residues pruned to eliminate duplicates H: 6 3.509 1.847 -0.179 0.418 0.800 0.400 N 1.410 I: 12 14.712 2.117 0.018 0.916 1.000 0.909 CB 1.453 12 residues pruned to eliminate duplicates J: 8 6.270 1.752 0.439 0.709 0.714 0.429 CB 1.088 5 residues pruned to eliminate duplicates K: 11 9.754 2.073 0.199 0.845 0.900 0.800 CB 1.025 L: 11 15.217 2.222 0.157 0.871 0.900 0.700 CB 1.517 11 residues pruned to eliminate duplicates M: 6 3.885 1.776 0.735 0.313 0.600 0.600 CB 1.157 N: 15 10.345 1.896 0.263 0.636 0.714 0.500 CB 1.422 14 residues pruned to eliminate duplicates O: 7 16.610 1.783 0.773 0.882 1.000 0.833 CB 1.553 P: 9 5.280 1.724 0.892 0.245 0.625 0.250 N 1.228 Q: 11 9.579 1.936 0.399 0.321 0.900 0.200 N 1.514 R: 15 17.092 1.866 0.191 0.865 1.000 0.857 CB 1.506 15 residues pruned to eliminate duplicates S: 13 17.539 1.942 0.791 0.780 0.833 0.500 CB 1.364 12 residues pruned to eliminate duplicates T: 9 2.843 1.497 0.457 0.187 0.625 0.625 CB 1.074 U: 9 3.624 1.885 0.144 0.454 0.625 0.375 CB 0.996 V: 12 11.657 1.890 0.592 0.806 0.818 0.455 CB 1.093 12 residues pruned to eliminate duplicates W: 6 6.416 2.303 0.098 0.554 0.800 0.400 CB 1.344 6 residues pruned to eliminate duplicates 6 1.413 1.448 0.800 0.331 0.600 0.400 CB 0.486 ? X: 9 8.259 1.768 0.611 0.705 0.875 0.875 CB 0.973 9 residues pruned to eliminate duplicates Y: 11 8.859 1.758 0.441 0.829 0.600 0.500 N 1.387 11 residues pruned to eliminate duplicates Z: 10 9.391 1.717 0.412 0.664 0.889 0.444 CB 1.248 Z: 12 8.985 1.819 0.609 0.723 0.818 0.545 CB 0.925 Z: 10 10.750 1.862 0.711 0.442 0.889 0.111 N 1.343 9 residues pruned to eliminate duplicates Z: 19 13.773 1.906 0.573 0.430 0.889 0.444 CB 1.309 19 residues pruned to eliminate duplicates Z: 13 11.783 1.943 0.162 0.807 0.917 0.667 CB 1.258 13 residues pruned to eliminate duplicates Z: 7 8.460 1.950 0.054 0.615 1.000 0.833 O 1.508 6 1.903 1.586 0.718 0.298 0.600 0.400 CB 0.652 ? Z: 6 6.439 1.841 1.026 0.496 0.600 0.600 O 1.292 6 residues pruned to eliminate duplicates Z: 13 14.881 2.014 0.337 0.865 0.917 0.917 CB 1.275 13 residues pruned to eliminate duplicates Z: 6 2.996 1.507 0.787 0.299 0.600 0.400 CB 1.038 Z: 10 2.773 1.626 -0.063 0.266 0.667 0.556 N 1.187 Z: 6 4.660 1.657 0.943 0.478 0.600 0.600 N 1.103 Z: 12 10.150 2.008 0.215 0.922 1.000 1.000 CB 0.882 12 residues pruned to eliminate duplicates Z: 11 8.266 1.861 0.399 0.807 1.000 0.600 CB 0.769 Z: 17 12.411 1.789 0.444 0.560 0.875 0.625 CB 1.295 Z: 13 11.896 1.967 0.258 0.859 1.000 0.833 CB 1.021 13 residues pruned to eliminate duplicates Z: 10 13.293 1.859 0.641 0.708 0.778 0.444 N 1.547 10 residues pruned to eliminate duplicates Z: 7 2.616 1.522 0.122 0.315 0.667 0.167 N 1.151 Z: 31 13.953 1.819 0.509 0.439 0.800 0.400 CB 1.235 27 residues pruned to eliminate duplicates Z: 7 5.277 1.789 0.150 0.615 0.833 0.667 CB 1.127 Z: 10 4.178 1.901 0.152 0.330 0.778 0.556 CB 0.985 10 residues pruned to eliminate duplicates Z: 7 4.796 1.693 0.171 0.340 0.833 0.667 N 1.410 Z: 7 2.003 1.878 0.097 0.292 0.667 0.333 CB 0.752 7 residues pruned to eliminate duplicates Z: 7 13.043 2.193 0.538 0.852 0.833 0.667 CB 1.401 Z: 7 12.232 1.767 0.628 0.801 1.000 0.500 CB 1.334 Z: 13 6.933 1.760 0.386 0.722 0.750 0.667 CB 0.895 12 residues pruned to eliminate duplicates Z: 12 15.475 1.947 0.512 0.785 0.909 0.727 CB 1.357 26 residues pruned to eliminate duplicates Z: 8 4.361 1.788 0.766 0.292 0.571 0.286 CB 1.153 Z: 6 2.150 1.537 0.700 0.281 0.400 0.400 N 1.177 Z: 13 5.006 1.827 0.624 0.295 0.667 0.500 CB 0.918 7 1.928 1.630 -0.088 0.355 0.833 0.667 CB 0.743 ? Z: 11 15.516 1.967 0.604 0.741 0.900 0.800 CB 1.392 11 residues pruned to eliminate duplicates Z: 6 2.166 1.124 0.117 0.391 1.000 0.600 O 0.866 Z: 6 2.750 1.532 0.042 0.478 0.600 0.400 CB 1.312 Z: 10 4.494 1.875 0.008 0.181 0.889 0.333 CB 1.309 10 residues pruned to eliminate duplicates Z: 7 4.343 1.568 0.558 0.452 0.667 0.333 N 1.143 Z: 9 6.023 1.558 0.568 0.523 0.875 0.375 CB 0.974 6 residues pruned to eliminate duplicates Z: 7 12.615 1.749 0.542 0.807 1.000 0.500 O 1.461 6 residues pruned to eliminate duplicates 6 0.983 1.486 0.047 0.294 0.600 0.400 O 0.593 ? Z: 7 3.597 1.773 0.300 0.247 0.833 0.500 CB 1.024 Z: 13 17.445 2.041 0.172 0.905 0.917 0.833 N 1.634 13 residues pruned to eliminate duplicates Z: 8 3.546 1.534 0.259 0.308 0.714 0.286 CB 1.202 Z: 6 2.688 1.442 -0.102 0.627 1.000 0.800 N 0.824 Z: 12 13.644 1.846 0.419 0.490 1.000 0.727 O 1.586 12 residues pruned to eliminate duplicates Z: 13 11.732 1.745 0.294 0.668 0.917 0.750 CB 1.401 Z: 21 9.495 1.913 0.115 0.353 0.800 0.450 CB 1.460 21 residues pruned to eliminate duplicates Z: 14 13.247 1.962 0.323 0.627 0.923 0.692 CB 1.360 14 residues pruned to eliminate duplicates 6 1.023 1.496 -0.239 0.294 0.600 0.400 CB 0.843 ? Z: 9 5.397 1.842 0.114 0.767 0.875 0.750 CB 0.839 Z: 12 15.965 2.173 0.488 0.672 0.909 0.727 CB 1.397 12 residues pruned to eliminate duplicates Z: 11 2.156 1.346 0.486 0.148 0.900 0.300 CB 0.585 Z: 6 3.579 1.408 1.172 0.293 0.600 0.600 CB 1.100 Z: 7 8.556 1.770 0.447 0.524 1.000 0.833 CB 1.332 Z: 8 4.473 1.819 -0.002 0.461 0.857 0.571 N 1.130 Z: 6 5.059 1.573 0.513 0.473 0.800 0.400 O 1.222 Z: 10 13.873 1.763 0.372 0.838 1.000 0.667 O 1.429 7 residues pruned to eliminate duplicates Z: 6 2.954 1.613 0.811 0.286 0.600 0.400 CB 0.959 Z: 15 6.546 1.710 0.132 0.428 0.857 0.571 CB 1.137 9 residues pruned to eliminate duplicates Z: 9 10.626 1.992 0.557 0.769 0.875 0.625 CB 1.091 8 residues pruned to eliminate duplicates Z: 7 4.993 1.727 0.192 0.475 0.833 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 7 7.537 1.570 0.557 0.617 0.833 0.833 N 1.352 Z: 10 6.963 1.802 0.262 0.457 0.889 0.444 O 1.200 10 residues pruned to eliminate duplicates Z: 12 3.875 1.617 0.167 0.359 0.818 0.364 CB 0.880 12 residues pruned to eliminate duplicates Z: 6 3.660 1.831 0.108 0.431 0.800 0.400 N 1.083 Z: 18 7.812 1.787 0.190 0.473 0.765 0.588 CB 1.198 18 residues pruned to eliminate duplicates 6 1.310 1.296 0.129 0.259 0.600 0.400 O 0.879 ? Z: 8 8.289 1.908 0.516 0.541 0.714 0.571 CB 1.456 8 residues pruned to eliminate duplicates Z: 8 2.880 1.184 0.624 0.361 0.714 0.429 O 0.921 Z: 6 3.421 1.471 0.723 0.463 0.800 0.600 N 0.783 Z: 8 5.816 1.490 0.558 0.437 1.000 0.571 N 1.010 Using tripeptides from previous cycle as seeds Z: 6 3.248 1.736 -0.040 0.525 0.800 0.600 CB 1.063 Z: 7 4.154 1.198 0.454 0.471 1.000 0.500 O 1.002 Z: 10 18.573 2.021 0.623 0.788 0.889 0.556 O 1.647 10 residues pruned to eliminate duplicates Z: 18 10.974 1.808 0.454 0.251 0.941 0.235 CB 1.433 13 residues pruned to eliminate duplicates Z: 14 16.156 1.936 0.430 0.784 0.923 0.615 CB 1.365 14 residues pruned to eliminate duplicates Z: 8 8.980 2.082 0.549 0.567 0.714 0.571 CB 1.381 8 residues pruned to eliminate duplicates Z: 12 10.090 2.013 0.375 0.682 0.636 0.545 CB 1.461 12 residues pruned to eliminate duplicates Z: 10 16.321 2.179 0.579 0.675 0.778 0.333 N 1.729 15 residues pruned to eliminate duplicates Z: 13 23.595 2.025 0.604 0.844 1.000 0.667 CB 1.560 13 residues pruned to eliminate duplicates Z: 12 15.446 2.065 0.624 0.718 0.818 0.636 N 1.393 12 residues pruned to eliminate duplicates Z: 12 13.383 2.035 0.298 0.689 0.909 0.636 N 1.413 12 residues pruned to eliminate duplicates Z: 13 13.943 2.082 0.444 0.638 0.833 0.667 N 1.412 13 residues pruned to eliminate duplicates Z: 14 15.682 1.984 0.504 0.721 0.846 0.462 N 1.411 14 residues pruned to eliminate duplicates Z: 16 7.695 1.905 0.368 0.383 0.800 0.400 CB 1.079 16 residues pruned to eliminate duplicates Z: 13 10.372 1.997 0.432 0.683 0.667 0.333 CB 1.327 13 residues pruned to eliminate duplicates Z: 6 2.546 1.670 0.319 0.125 0.800 0.200 O 1.034 6 residues pruned to eliminate duplicates Z: 10 9.301 2.086 0.104 0.318 1.000 0.556 O 1.646 11 residues pruned to eliminate duplicates Z: 6 10.226 2.243 0.117 0.511 1.000 0.600 O 1.806 6 residues pruned to eliminate duplicates Z: 13 9.756 2.030 0.088 0.399 0.833 0.333 N 1.702 12 residues pruned to eliminate duplicates Z: 7 3.057 1.825 -0.153 0.562 0.667 0.333 O 1.141 7 residues pruned to eliminate duplicates Z: 14 7.802 1.998 0.253 0.296 0.692 0.385 N 1.570 14 residues pruned to eliminate duplicates Z: 17 10.188 1.852 0.349 0.410 0.812 0.312 N 1.379 12 residues pruned to eliminate duplicates Z: 11 7.235 1.465 0.360 0.739 0.900 0.500 CB 1.030 9 residues pruned to eliminate duplicates Z: 8 9.701 1.808 0.252 0.890 0.857 0.857 CB 1.360 11 residues pruned to eliminate duplicates Z: 9 17.102 1.915 0.509 0.879 1.000 0.875 CB 1.518 9 residues pruned to eliminate duplicates Z: 12 10.112 1.617 0.329 0.808 0.909 0.364 N 1.193 12 residues pruned to eliminate duplicates Z: 13 8.457 1.760 0.267 0.376 0.917 0.250 O 1.364 11 residues pruned to eliminate duplicates Z: 10 12.110 1.943 0.339 0.727 0.778 0.444 CB 1.626 18 residues pruned to eliminate duplicates Z: 7 16.865 1.951 0.614 0.837 1.000 0.833 CB 1.636 9 residues pruned to eliminate duplicates Z: 9 12.838 1.718 0.685 0.877 0.875 0.750 CB 1.301 9 residues pruned to eliminate duplicates Z: 22 9.783 1.777 0.436 0.405 0.714 0.476 N 1.295 11 residues pruned to eliminate duplicates Z: 7 7.469 1.799 0.574 0.768 0.667 0.500 N 1.274 7 residues pruned to eliminate duplicates Z: 6 6.037 2.029 0.645 0.514 0.600 0.400 N 1.329 6 residues pruned to eliminate duplicates Z: 11 3.895 1.729 0.324 0.305 0.600 0.200 CB 1.114 11 residues pruned to eliminate duplicates Z: 21 5.144 1.719 0.205 0.296 0.600 0.250 CB 1.162 21 residues pruned to eliminate duplicates Z: 14 14.392 2.187 0.200 0.675 0.846 0.769 CB 1.529 14 residues pruned to eliminate duplicates Z: 13 16.386 2.179 0.143 0.801 0.917 0.750 CB 1.593 13 residues pruned to eliminate duplicates Z: 11 15.975 2.224 0.372 0.749 0.900 0.800 CB 1.473 11 residues pruned to eliminate duplicates Z: 15 14.752 2.064 0.226 0.661 0.857 0.571 CB 1.566 15 residues pruned to eliminate duplicates Z: 14 16.645 2.118 0.289 0.688 0.923 0.615 CB 1.542 14 residues pruned to eliminate duplicates Z: 15 16.920 1.998 0.500 0.708 0.857 0.571 CB 1.457 15 residues pruned to eliminate duplicates Z: 11 11.921 2.203 0.041 0.759 0.900 0.800 CB 1.452 11 residues pruned to eliminate duplicates Z: 17 11.552 2.066 0.160 0.587 0.750 0.562 CB 1.478 17 residues pruned to eliminate duplicates Z: 19 11.200 2.074 0.157 0.589 0.833 0.611 CB 1.213 19 residues pruned to eliminate duplicates Z: 19 13.711 1.948 0.526 0.531 0.778 0.389 CB 1.356 19 residues pruned to eliminate duplicates Z: 20 11.167 2.082 0.131 0.551 0.737 0.579 CB 1.405 20 residues pruned to eliminate duplicates Z: 34 13.786 1.898 0.364 0.400 0.788 0.515 CB 1.307 63 residues pruned to eliminate duplicates Z: 12 20.825 2.239 0.164 0.920 1.000 1.000 CB 1.696 12 residues pruned to eliminate duplicates Z: 14 12.699 2.036 0.201 0.732 0.923 0.769 CB 1.267 14 residues pruned to eliminate duplicates Z: 21 7.745 1.747 0.418 0.246 0.700 0.200 O 1.338 21 residues pruned to eliminate duplicates Z: 7 6.757 2.101 -0.029 0.388 1.000 0.500 CB 1.523 7 residues pruned to eliminate duplicates Z: 25 19.032 1.944 0.489 0.534 0.875 0.542 N 1.484 25 residues pruned to eliminate duplicates Z: 12 5.690 1.728 0.046 0.329 0.909 0.545 CB 1.260 12 residues pruned to eliminate duplicates Z: 29 12.638 1.909 0.376 0.361 0.821 0.357 CB 1.285 27 residues pruned to eliminate duplicates Z: 7 3.224 1.444 0.904 0.387 0.833 0.500 N 0.648 Z: 7 3.316 1.503 0.768 0.278 0.667 0.333 O 0.982 7 residues pruned to eliminate duplicates Z: 7 3.587 1.928 0.021 0.583 0.667 0.500 O 1.030 Z: 6 6.711 1.896 0.237 0.588 1.000 0.200 O 1.176 6 residues pruned to eliminate duplicates Z: 12 4.588 1.641 0.164 0.311 0.727 0.182 N 1.228 9 residues pruned to eliminate duplicates Z: 8 6.694 1.756 0.431 0.723 0.714 0.571 CB 1.152 8 residues pruned to eliminate duplicates Z: 10 7.447 1.703 0.262 0.725 0.778 0.444 CB 1.212 7 residues pruned to eliminate duplicates Z: 7 6.618 1.950 0.230 0.857 0.667 0.167 O 1.245 7 residues pruned to eliminate duplicates Z: 11 6.466 1.788 0.253 0.547 0.700 0.200 O 1.245 11 residues pruned to eliminate duplicates Z: 11 5.733 1.728 0.410 0.568 0.700 0.400 CB 0.996 9 residues pruned to eliminate duplicates Z: 11 8.698 1.734 0.689 0.764 0.600 0.400 CB 1.238 11 residues pruned to eliminate duplicates Z: 8 5.094 1.656 0.691 0.556 0.857 0.714 CB 0.760 8 residues pruned to eliminate duplicates Z: 25 12.889 1.839 0.308 0.443 0.875 0.625 CB 1.326 40 residues pruned to eliminate duplicates 6 1.564 1.223 0.568 0.243 0.600 0.200 CB 0.818 ? Z: 6 7.212 1.492 0.888 0.435 1.000 0.400 N 1.225 6 residues pruned to eliminate duplicates Z: 10 12.220 1.919 0.515 0.490 0.889 0.667 N 1.592 10 residues pruned to eliminate duplicates Z: 13 9.402 1.783 0.570 0.469 0.917 0.667 CB 1.091 13 residues pruned to eliminate duplicates Z: 22 11.848 1.774 0.460 0.431 0.857 0.476 CB 1.251 23 residues pruned to eliminate duplicates Z: 6 3.081 1.438 0.799 0.448 0.800 0.200 CB 0.702 6 residues pruned to eliminate duplicates Z: 16 15.614 1.847 0.489 0.582 0.933 0.800 CB 1.451 16 residues pruned to eliminate duplicates Z: 6 6.704 1.586 0.644 0.458 1.000 0.800 O 1.200 6 residues pruned to eliminate duplicates Z: 26 14.491 1.805 0.574 0.509 0.800 0.600 CB 1.264 26 residues pruned to eliminate duplicates Z: 17 10.112 1.779 0.273 0.468 0.938 0.625 CB 1.230 17 residues pruned to eliminate duplicates Z: 15 14.877 1.820 0.485 0.619 1.000 0.857 CB 1.315 16 residues pruned to eliminate duplicates Z: 6 4.267 1.532 0.353 0.498 1.000 0.800 O 0.923 6 residues pruned to eliminate duplicates Z: 7 8.913 1.751 0.452 0.877 1.000 1.000 CB 1.040 7 residues pruned to eliminate duplicates Z: 13 11.581 1.648 0.353 0.859 1.000 0.917 O 1.103 8 residues pruned to eliminate duplicates Z: 13 9.618 1.733 0.359 0.716 0.917 0.667 CB 1.058 13 residues pruned to eliminate duplicates Z: 6 3.856 1.548 0.294 0.675 0.800 0.800 N 0.915 6 residues pruned to eliminate duplicates Z: 10 5.961 1.720 0.347 0.414 0.889 0.556 N 1.056 10 residues pruned to eliminate duplicates Z: 12 5.700 1.660 0.494 0.365 0.909 0.636 N 0.881 12 residues pruned to eliminate duplicates Z: 12 10.047 1.800 0.414 0.575 0.818 0.545 N 1.354 11 residues pruned to eliminate duplicates Z: 9 8.574 1.673 0.150 0.786 1.000 0.625 CB 1.225 10 residues pruned to eliminate duplicates Z: 6 11.791 1.945 0.612 0.870 1.000 0.800 N 1.228 6 residues pruned to eliminate duplicates 7 1.057 1.614 0.081 0.273 0.500 0.333 CB 0.640 ? Z: 9 3.481 1.656 0.410 0.219 0.750 0.125 CB 0.977 Z: 6 3.103 1.846 0.269 0.172 0.600 0.200 CB 1.469 7 residues pruned to eliminate duplicates 6 0.984 1.477 0.288 0.274 0.400 0.200 CB 0.747 ? Z: 12 18.628 2.015 0.517 0.856 1.000 0.818 CB 1.355 12 residues pruned to eliminate duplicates Z: 10 14.439 2.055 0.314 0.912 1.000 1.000 CB 1.262 10 residues pruned to eliminate duplicates Z: 13 15.221 2.051 0.553 0.649 0.833 0.750 CB 1.441 13 residues pruned to eliminate duplicates Z: 20 17.276 1.938 0.420 0.579 0.895 0.632 CB 1.492 12 residues pruned to eliminate duplicates Z: 11 18.138 2.009 0.521 0.871 0.900 0.800 CB 1.521 11 residues pruned to eliminate duplicates Z: 11 17.193 2.011 0.742 0.592 0.900 0.900 CB 1.579 11 residues pruned to eliminate duplicates Z: 9 10.888 2.181 0.435 0.713 0.750 0.375 CB 1.351 9 residues pruned to eliminate duplicates Z: 14 8.548 2.046 0.096 0.528 0.769 0.231 CB 1.336 14 residues pruned to eliminate duplicates Z: 21 14.621 1.942 0.596 0.521 0.750 0.350 CB 1.377 29 residues pruned to eliminate duplicates Z: 11 20.472 2.004 0.748 0.914 1.000 0.900 CB 1.307 11 residues pruned to eliminate duplicates Z: 14 11.236 2.120 0.372 0.568 0.692 0.538 CB 1.449 14 residues pruned to eliminate duplicates Z: 15 11.909 1.948 0.341 0.535 0.929 0.429 CB 1.268 15 residues pruned to eliminate duplicates Z: 16 13.722 1.978 0.426 0.584 1.000 0.533 CB 1.159 16 residues pruned to eliminate duplicates Z: 16 11.933 1.964 0.662 0.587 0.867 0.400 CB 1.002 16 residues pruned to eliminate duplicates Z: 21 13.671 1.910 0.700 0.548 0.900 0.450 CB 0.998 21 residues pruned to eliminate duplicates Z: 21 12.460 1.995 0.435 0.623 0.850 0.550 CB 1.020 21 residues pruned to eliminate duplicates Z: 20 12.741 1.933 0.578 0.567 0.789 0.526 CB 1.138 20 residues pruned to eliminate duplicates Z: 14 7.426 1.629 0.551 0.598 0.692 0.385 CB 1.073 14 residues pruned to eliminate duplicates Z: 24 13.078 1.987 0.255 0.704 0.870 0.609 CB 1.045 24 residues pruned to eliminate duplicates Z: 25 11.897 1.929 0.342 0.617 0.792 0.458 CB 1.061 25 residues pruned to eliminate duplicates Z: 10 7.893 1.859 0.351 0.813 1.000 0.444 CB 0.798 9 residues pruned to eliminate duplicates Z: 12 6.467 1.856 0.153 0.672 0.727 0.455 CB 1.068 11 residues pruned to eliminate duplicates Z: 15 9.107 1.847 0.310 0.831 0.929 0.714 CB 0.814 14 residues pruned to eliminate duplicates Z: 13 12.773 1.803 0.731 0.893 0.917 0.833 CB 0.925 13 residues pruned to eliminate duplicates Z: 9 8.282 2.034 0.210 0.849 1.000 0.750 CB 0.882 9 residues pruned to eliminate duplicates Z: 9 7.287 2.035 0.225 0.781 0.750 0.750 CB 1.076 9 residues pruned to eliminate duplicates Z: 9 7.875 2.035 0.181 0.634 0.875 0.500 CB 1.167 8 residues pruned to eliminate duplicates Z: 9 9.618 1.955 0.277 0.771 1.000 0.625 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 7.516 1.947 0.076 0.761 1.000 0.750 CB 1.006 9 residues pruned to eliminate duplicates Z: 10 7.673 1.863 0.148 0.807 1.000 0.778 CB 0.916 10 residues pruned to eliminate duplicates Z: 15 8.678 2.158 0.313 0.530 0.643 0.429 CB 1.236 9 residues pruned to eliminate duplicates Z: 7 8.248 2.245 0.023 0.795 0.833 0.833 CB 1.359 8 residues pruned to eliminate duplicates Z: 7 12.104 2.385 0.291 0.724 0.833 0.667 CB 1.574 6 residues pruned to eliminate duplicates Z: 6 12.743 2.547 0.050 0.852 1.000 1.000 CB 1.576 7 residues pruned to eliminate duplicates Z: 11 9.330 1.847 0.487 0.781 0.900 0.800 CB 0.932 Z: 10 14.834 1.999 0.907 0.822 0.889 0.778 CB 1.104 11 residues pruned to eliminate duplicates Z: 10 8.763 1.989 0.377 0.726 0.778 0.222 CB 1.119 16 residues pruned to eliminate duplicates Z: 10 14.324 2.112 0.368 0.829 1.000 0.889 CB 1.243 10 residues pruned to eliminate duplicates Z: 11 8.500 1.996 0.329 0.636 0.900 0.600 CB 0.992 11 residues pruned to eliminate duplicates Z: 10 15.352 2.027 0.715 0.777 1.000 0.778 CB 1.153 9 residues pruned to eliminate duplicates Z: 14 14.147 1.924 0.464 0.882 0.923 0.846 CB 1.092 11 residues pruned to eliminate duplicates Z: 13 10.158 1.788 0.525 0.804 0.833 0.583 CB 0.990 13 residues pruned to eliminate duplicates Z: 9 6.264 1.599 0.225 0.667 0.875 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 6 3.640 1.549 0.249 0.678 1.000 0.800 O 0.714 5 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 6 E: 7 F: 14 G: 15 H: 31 I: 28 J: 13 K: 27 L: 23 CC for partial structure against native data = 17.29 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.597 for dens.mod. cycle 1 = 0.300, Contrast = 0.707, Connect. = 0.639 for dens.mod. cycle 2 = 0.300, Contrast = 0.767, Connect. = 0.677 for dens.mod. cycle 3 = 0.300, Contrast = 0.766, Connect. = 0.686 for dens.mod. cycle 4 = 0.300, Contrast = 0.765, Connect. = 0.691 for dens.mod. cycle 5 = 0.300, Contrast = 0.760, Connect. = 0.694 for dens.mod. cycle 6 = 0.300, Contrast = 0.757, Connect. = 0.698 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.699 for dens.mod. cycle 8 = 0.300, Contrast = 0.749, Connect. = 0.702 for dens.mod. cycle 9 = 0.300, Contrast = 0.746, Connect. = 0.703 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1601 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 330 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.119 1.787 0.531 0.783 0.909 0.545 CB 1.239 B: 7 6.006 1.859 0.107 0.831 0.833 0.667 O 1.073 C: 7 12.581 2.255 0.308 0.874 0.833 0.667 N 1.521 7 residues pruned to eliminate duplicates D: 8 6.633 1.827 0.347 0.463 0.857 0.429 CB 1.234 E: 10 19.366 2.003 0.624 0.871 1.000 0.889 O 1.447 F: 14 18.677 2.037 0.254 0.855 1.000 0.769 CB 1.498 G: 11 12.912 1.942 0.545 0.714 0.800 0.600 O 1.402 H: 11 13.314 1.921 0.575 0.808 0.900 0.600 CB 1.182 11 residues pruned to eliminate duplicates I: 6 4.332 1.867 0.356 0.762 0.800 0.600 CB 0.758 J: 14 15.136 1.988 0.315 0.699 0.923 0.769 CB 1.452 K: 7 2.615 1.828 0.335 0.435 0.500 0.333 CB 0.936 L: 13 14.808 1.983 0.290 0.739 0.917 0.583 CB 1.471 13 residues pruned to eliminate duplicates M: 11 8.713 1.706 0.317 0.864 1.000 0.800 CB 0.899 N: 12 14.814 2.151 0.194 0.836 0.909 0.909 CB 1.432 12 residues pruned to eliminate duplicates O: 7 7.918 1.806 0.216 0.655 1.000 0.833 CB 1.273 P: 16 11.329 1.912 0.447 0.387 0.800 0.467 O 1.489 15 residues pruned to eliminate duplicates Q: 12 19.910 2.106 0.367 0.906 0.909 0.818 CB 1.631 12 residues pruned to eliminate duplicates R: 11 15.516 1.971 0.315 0.902 0.900 0.800 N 1.501 11 residues pruned to eliminate duplicates S: 13 6.956 1.825 0.397 0.464 0.833 0.333 N 0.981 T: 15 10.332 1.828 0.175 0.883 1.000 0.929 CB 0.930 12 residues pruned to eliminate duplicates U: 12 7.651 1.953 0.109 0.839 1.000 0.727 CB 0.795 V: 8 15.491 2.142 0.251 0.785 1.000 0.429 O 1.700 8 residues pruned to eliminate duplicates 7 1.840 1.511 0.401 0.083 0.500 0.167 O 1.217 ? W: 9 6.902 2.151 0.322 0.869 1.000 0.875 CB 0.627 13 residues pruned to eliminate duplicates X: 6 3.941 1.855 0.400 0.559 0.600 0.600 CB 1.068 Y: 8 8.131 1.813 0.503 0.821 1.000 0.714 CB 0.854 6 residues pruned to eliminate duplicates Z: 7 5.947 1.749 0.273 0.883 0.833 0.833 O 0.947 6 residues pruned to eliminate duplicates Z: 13 15.571 1.983 0.599 0.809 0.833 0.667 N 1.300 15 residues pruned to eliminate duplicates Z: 14 12.292 1.790 0.258 0.827 1.000 0.692 CB 1.141 11 residues pruned to eliminate duplicates Z: 6 4.775 1.868 0.136 0.509 0.800 0.400 CB 1.246 Z: 8 4.648 1.659 0.234 0.406 0.857 0.429 CB 1.104 6 residues pruned to eliminate duplicates Z: 6 3.630 1.606 0.285 0.680 0.800 0.600 CB 0.833 Z: 10 9.860 1.975 0.263 0.495 0.778 0.556 CB 1.704 10 residues pruned to eliminate duplicates Z: 7 7.780 1.919 0.434 0.612 0.833 0.500 CB 1.245 Z: 15 8.474 1.876 0.627 0.203 0.786 0.571 CB 1.344 Z: 8 3.478 1.472 0.174 0.363 0.714 0.571 N 1.234 Z: 6 14.717 2.231 0.288 0.801 1.000 0.400 N 1.761 Z: 9 6.028 2.150 0.369 0.545 0.750 0.250 CB 0.924 7 residues pruned to eliminate duplicates Z: 15 8.205 1.819 0.415 0.421 0.857 0.571 CB 1.079 15 residues pruned to eliminate duplicates Z: 7 2.617 1.520 0.548 0.249 0.667 0.667 N 0.910 Z: 10 9.369 1.922 0.664 0.376 0.778 0.556 CB 1.433 9 residues pruned to eliminate duplicates Z: 7 12.996 2.006 0.856 0.726 0.833 0.667 CB 1.394 6 residues pruned to eliminate duplicates Z: 12 4.788 1.597 0.403 0.394 0.636 0.364 O 1.132 6 0.740 1.586 -0.130 0.483 0.600 0.400 CB 0.407 ? 6 0.603 1.209 0.560 0.380 0.600 0.200 CB 0.271 ? Z: 11 2.719 1.368 0.024 0.293 0.800 0.400 CB 0.968 6 1.511 1.252 -0.009 0.539 0.800 0.400 CB 0.655 ? Z: 6 7.546 2.089 0.437 0.861 1.000 0.400 CB 0.826 Z: 10 10.926 2.202 0.370 0.811 0.889 0.889 CB 1.036 10 residues pruned to eliminate duplicates Z: 8 3.525 1.580 0.573 0.308 0.714 0.571 N 0.929 8 1.649 1.641 -0.034 0.290 0.429 0.286 N 1.162 ? Z: 7 2.908 1.553 0.219 0.261 0.667 0.500 CB 1.236 Z: 10 9.569 1.961 0.530 0.751 0.778 0.444 CB 1.093 10 residues pruned to eliminate duplicates Z: 11 4.854 1.760 0.080 0.492 0.800 0.600 CB 1.017 Z: 12 17.669 2.052 0.552 0.839 0.909 0.818 CB 1.374 12 residues pruned to eliminate duplicates Z: 8 3.974 1.611 0.375 0.184 0.857 0.429 N 1.156 Z: 12 7.956 1.926 0.035 0.816 0.818 0.636 CB 1.118 11 residues pruned to eliminate duplicates Z: 6 3.837 1.630 0.220 0.269 1.000 0.400 N 1.121 Z: 10 3.906 1.763 0.416 0.237 0.778 0.222 CB 0.911 Z: 6 3.251 1.837 0.012 0.560 0.600 0.400 O 1.229 6 residues pruned to eliminate duplicates Z: 12 16.400 1.871 0.619 0.721 0.909 0.273 CB 1.470 Z: 9 4.448 1.681 0.195 0.509 0.750 0.625 CB 1.034 6 residues pruned to eliminate duplicates Z: 9 2.470 1.250 0.134 0.373 0.875 0.625 N 0.807 Z: 9 2.772 1.563 0.317 0.254 0.625 0.375 CB 1.010 Z: 10 6.655 1.860 0.230 0.707 0.778 0.333 CB 1.033 10 residues pruned to eliminate duplicates Z: 10 5.744 1.683 0.190 0.376 0.889 0.667 CB 1.228 Z: 13 11.960 2.044 0.274 0.783 1.000 0.667 CB 1.033 12 residues pruned to eliminate duplicates Z: 8 5.734 1.705 0.315 0.720 0.857 0.429 N 0.924 Z: 8 3.149 1.516 0.661 0.782 0.714 0.571 CB 0.516 6 1.907 1.250 -0.186 0.467 0.800 0.400 O 1.083 ? Z: 11 8.816 1.810 0.337 0.508 0.800 0.500 CB 1.428 11 residues pruned to eliminate duplicates Z: 9 9.606 1.814 0.402 0.641 1.000 0.500 CB 1.170 Z: 7 3.111 1.481 0.504 0.249 0.667 0.167 N 1.142 6 0.973 1.535 0.386 0.337 0.400 0.200 N 0.611 ? Z: 8 2.972 1.582 0.101 0.425 0.714 0.429 CB 0.977 Z: 7 2.879 1.389 0.442 0.363 0.667 0.333 CB 1.021 Z: 6 5.819 1.762 0.582 0.754 1.000 0.400 CB 0.744 6 residues pruned to eliminate duplicates Z: 13 8.201 1.936 0.380 0.574 0.917 0.750 CB 0.901 13 residues pruned to eliminate duplicates Z: 8 6.826 1.626 0.546 0.886 1.000 0.857 CB 0.740 6 1.929 1.774 0.355 0.480 0.400 0.200 N 0.915 ? Z: 14 4.024 1.891 0.258 0.365 0.692 0.538 CB 0.784 9 residues pruned to eliminate duplicates Z: 18 8.170 1.694 0.532 0.401 0.765 0.412 CB 1.108 9 residues pruned to eliminate duplicates Z: 10 3.088 2.122 0.344 0.267 0.556 0.444 CB 0.847 Z: 6 2.092 1.451 0.342 0.307 0.800 0.600 CB 0.744 Z: 6 2.051 1.504 1.075 0.162 0.400 0.200 N 1.109 Z: 6 2.386 1.399 0.164 0.360 1.000 0.800 CB 0.762 Using tripeptides from previous cycle as seeds Z: 7 4.184 1.526 0.146 0.436 1.000 0.333 O 1.043 Z: 13 20.224 1.968 0.614 0.804 1.000 0.583 O 1.409 23 residues pruned to eliminate duplicates Z: 9 5.665 1.839 0.324 0.736 0.875 0.375 O 0.761 9 residues pruned to eliminate duplicates Z: 8 7.250 1.946 0.391 0.482 0.857 0.286 CB 1.202 8 residues pruned to eliminate duplicates Z: 7 9.458 2.068 0.240 0.567 0.833 0.167 N 1.694 14 residues pruned to eliminate duplicates Z: 11 14.595 1.950 0.823 0.800 0.800 0.600 O 1.249 13 residues pruned to eliminate duplicates Z: 8 9.880 1.842 0.464 0.756 0.857 0.857 CB 1.286 8 residues pruned to eliminate duplicates Z: 11 10.392 1.893 0.584 0.700 0.700 0.400 N 1.305 11 residues pruned to eliminate duplicates Z: 12 14.628 1.919 0.572 0.741 0.818 0.273 CB 1.440 12 residues pruned to eliminate duplicates Z: 18 11.213 1.714 0.674 0.520 0.706 0.294 O 1.316 18 residues pruned to eliminate duplicates Z: 7 3.911 1.641 1.053 0.479 0.500 0.167 N 0.969 5 residues pruned to eliminate duplicates Z: 11 8.258 1.788 0.921 0.758 0.900 0.400 CB 0.672 11 residues pruned to eliminate duplicates Z: 14 11.578 1.873 0.573 0.698 0.769 0.308 N 1.182 13 residues pruned to eliminate duplicates Z: 6 3.415 1.440 0.531 0.345 1.000 0.400 N 0.820 Z: 8 9.556 1.625 0.704 0.405 1.000 0.571 N 1.441 6 residues pruned to eliminate duplicates Z: 10 10.809 1.902 0.375 0.628 0.889 0.556 CB 1.375 13 residues pruned to eliminate duplicates Z: 8 9.844 1.950 0.297 0.836 0.714 0.429 CB 1.542 8 residues pruned to eliminate duplicates Z: 11 6.108 1.838 0.320 0.334 0.800 0.500 O 1.194 11 residues pruned to eliminate duplicates Z: 8 5.837 1.887 0.051 0.413 0.857 0.429 O 1.422 8 residues pruned to eliminate duplicates Z: 8 11.025 2.047 0.374 0.612 0.857 0.143 N 1.555 8 residues pruned to eliminate duplicates Z: 8 9.330 1.948 0.259 0.801 0.714 0.429 O 1.547 8 residues pruned to eliminate duplicates Z: 7 6.002 1.849 0.411 0.598 0.667 0.500 CB 1.283 Z: 9 11.253 1.814 0.577 0.851 0.875 0.625 CB 1.176 23 residues pruned to eliminate duplicates Z: 8 8.684 1.706 0.860 0.744 0.714 0.714 CB 1.164 8 residues pruned to eliminate duplicates Z: 6 4.589 1.839 0.324 0.391 0.800 0.400 CB 1.183 Z: 14 17.964 2.109 0.310 0.811 0.923 0.769 CB 1.490 14 residues pruned to eliminate duplicates Z: 15 6.289 1.866 0.233 0.388 0.643 0.286 N 1.279 15 residues pruned to eliminate duplicates Z: 17 15.875 2.071 0.298 0.669 0.812 0.750 CB 1.554 14 residues pruned to eliminate duplicates Z: 14 16.699 2.053 0.358 0.865 0.923 0.846 CB 1.319 14 residues pruned to eliminate duplicates Z: 14 15.527 2.118 0.465 0.670 0.769 0.538 CB 1.543 14 residues pruned to eliminate duplicates Z: 16 12.415 2.110 0.207 0.669 0.733 0.533 CB 1.469 16 residues pruned to eliminate duplicates Z: 17 14.391 2.034 0.213 0.676 0.875 0.562 CB 1.418 17 residues pruned to eliminate duplicates Z: 13 17.334 2.222 0.128 0.816 1.000 0.833 CB 1.517 13 residues pruned to eliminate duplicates Z: 17 15.034 2.110 0.391 0.630 0.875 0.625 CB 1.295 17 residues pruned to eliminate duplicates Z: 12 16.270 2.195 0.257 0.771 0.909 0.818 CB 1.538 12 residues pruned to eliminate duplicates Z: 18 13.525 2.047 0.380 0.590 0.765 0.706 CB 1.394 18 residues pruned to eliminate duplicates Z: 15 12.521 2.101 0.323 0.626 0.786 0.571 CB 1.361 15 residues pruned to eliminate duplicates Z: 29 17.732 2.090 0.259 0.567 0.857 0.607 CB 1.392 29 residues pruned to eliminate duplicates Z: 12 16.602 2.178 0.186 0.829 0.909 0.727 CB 1.603 12 residues pruned to eliminate duplicates Z: 21 11.161 1.848 0.437 0.371 0.750 0.450 CB 1.438 22 residues pruned to eliminate duplicates Z: 13 13.542 1.741 0.548 0.690 0.917 0.583 O 1.330 9 residues pruned to eliminate duplicates Z: 10 12.239 2.081 0.391 0.777 0.667 0.556 N 1.656 10 residues pruned to eliminate duplicates Z: 15 9.948 1.991 0.381 0.538 0.714 0.429 CB 1.304 15 residues pruned to eliminate duplicates Z: 16 11.469 1.934 0.381 0.554 0.733 0.267 CB 1.435 16 residues pruned to eliminate duplicates Z: 9 10.412 1.982 0.709 0.645 0.625 0.250 CB 1.518 9 residues pruned to eliminate duplicates Z: 15 12.320 2.025 0.505 0.446 0.786 0.571 CB 1.454 15 residues pruned to eliminate duplicates Z: 18 13.389 1.933 0.398 0.522 0.824 0.529 CB 1.428 18 residues pruned to eliminate duplicates Z: 6 8.175 2.112 0.232 0.634 1.000 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 14 5.376 1.761 0.340 0.352 0.692 0.462 CB 1.072 Z: 12 10.359 1.655 0.511 0.612 0.909 0.727 O 1.236 22 residues pruned to eliminate duplicates Z: 9 10.985 1.794 0.485 0.684 1.000 0.625 N 1.232 9 residues pruned to eliminate duplicates Z: 12 7.505 1.640 0.526 0.731 0.636 0.545 CB 1.153 7 residues pruned to eliminate duplicates Z: 11 11.286 1.717 0.459 0.855 1.000 0.800 O 1.052 Z: 10 11.262 1.754 0.236 0.881 1.000 0.889 O 1.254 22 residues pruned to eliminate duplicates Z: 7 8.200 1.908 0.235 0.752 0.833 0.500 O 1.361 Z: 8 6.104 1.904 0.062 0.476 0.857 0.571 CB 1.363 6 residues pruned to eliminate duplicates Z: 6 3.463 1.353 0.389 0.230 1.000 0.400 C 1.128 15 residues pruned to eliminate duplicates Z: 11 4.914 1.870 0.031 0.430 0.900 0.600 CB 0.963 Z: 8 4.536 1.435 0.317 0.598 1.000 0.429 N 0.827 8 residues pruned to eliminate duplicates Z: 32 15.242 1.848 0.325 0.507 0.871 0.581 CB 1.276 54 residues pruned to eliminate duplicates Z: 6 2.205 1.318 0.116 0.257 0.800 0.000 C 1.107 6 residues pruned to eliminate duplicates Z: 19 11.475 1.895 0.220 0.502 0.889 0.500 CB 1.314 19 residues pruned to eliminate duplicates Z: 13 8.123 1.819 0.091 0.514 0.917 0.583 CB 1.272 13 residues pruned to eliminate duplicates Z: 20 12.064 1.943 0.256 0.469 0.895 0.632 CB 1.309 20 residues pruned to eliminate duplicates Z: 9 8.077 1.962 0.036 0.612 0.875 0.625 CB 1.445 9 residues pruned to eliminate duplicates Z: 9 6.602 1.945 0.010 0.506 0.750 0.625 N 1.574 9 residues pruned to eliminate duplicates Z: 11 9.634 2.056 0.219 0.439 0.800 0.500 CB 1.617 11 residues pruned to eliminate duplicates Z: 24 16.996 1.918 0.351 0.492 0.870 0.435 CB 1.585 25 residues pruned to eliminate duplicates Z: 16 16.277 1.952 0.431 0.565 0.933 0.667 CB 1.513 16 residues pruned to eliminate duplicates Z: 16 13.298 1.934 0.243 0.529 0.933 0.533 CB 1.487 16 residues pruned to eliminate duplicates Z: 6 3.776 1.839 0.470 0.430 0.600 0.400 CB 1.120 6 residues pruned to eliminate duplicates Z: 15 17.743 1.864 0.664 0.608 0.929 0.571 CB 1.486 14 residues pruned to eliminate duplicates Z: 10 10.460 1.771 0.380 0.819 1.000 1.000 CB 1.082 Z: 7 6.904 1.819 0.180 0.834 1.000 0.833 O 0.984 7 residues pruned to eliminate duplicates Z: 11 13.014 1.811 0.536 0.672 1.000 0.600 CB 1.262 16 residues pruned to eliminate duplicates Z: 9 7.019 1.743 0.547 0.750 0.750 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 12 7.644 1.695 0.506 0.590 0.818 0.545 CB 1.013 12 residues pruned to eliminate duplicates Z: 10 5.590 1.718 0.266 0.702 0.667 0.333 CB 1.069 10 residues pruned to eliminate duplicates Z: 10 9.072 1.743 0.439 0.615 0.889 0.556 CB 1.217 10 residues pruned to eliminate duplicates Z: 11 8.735 1.766 0.144 0.732 1.000 0.800 CB 1.109 11 residues pruned to eliminate duplicates Z: 14 8.597 1.692 0.348 0.545 0.923 0.538 CB 1.084 12 residues pruned to eliminate duplicates Z: 12 12.844 1.720 0.452 0.889 1.000 0.727 CB 1.116 16 residues pruned to eliminate duplicates Z: 13 17.210 1.927 0.553 0.841 0.917 0.833 CB 1.350 11 residues pruned to eliminate duplicates Z: 13 16.372 1.920 0.439 0.865 1.000 0.833 CB 1.253 13 residues pruned to eliminate duplicates Z: 16 14.845 1.959 0.424 0.661 0.867 0.667 CB 1.365 17 residues pruned to eliminate duplicates Z: 11 17.265 1.941 0.659 0.815 1.000 0.800 CB 1.290 11 residues pruned to eliminate duplicates Z: 11 18.711 2.121 0.623 0.833 0.900 0.900 CB 1.433 11 residues pruned to eliminate duplicates Z: 16 16.055 2.017 0.390 0.616 0.933 0.600 CB 1.419 12 residues pruned to eliminate duplicates Z: 11 19.754 2.041 0.596 0.847 1.000 0.600 CB 1.424 11 residues pruned to eliminate duplicates Z: 16 15.581 2.027 0.545 0.559 0.800 0.400 CB 1.517 14 residues pruned to eliminate duplicates Z: 11 18.054 1.956 0.628 0.835 1.000 0.800 CB 1.343 11 residues pruned to eliminate duplicates Z: 17 15.860 2.052 0.386 0.611 0.875 0.562 CB 1.433 17 residues pruned to eliminate duplicates Z: 9 9.363 2.153 0.338 0.789 0.625 0.500 CB 1.426 9 residues pruned to eliminate duplicates Z: 23 7.644 1.770 0.280 0.390 0.773 0.455 CB 1.046 27 residues pruned to eliminate duplicates Z: 6 5.192 1.922 0.846 0.385 0.600 0.200 O 1.233 6 residues pruned to eliminate duplicates Z: 13 4.028 1.660 0.456 0.322 0.500 0.167 CB 1.169 13 residues pruned to eliminate duplicates Z: 8 4.988 1.834 0.492 0.472 0.571 0.286 N 1.241 Z: 18 12.540 2.016 0.183 0.665 0.824 0.412 CB 1.329 37 residues pruned to eliminate duplicates Z: 8 9.245 1.762 0.741 0.780 0.857 0.571 O 1.038 8 residues pruned to eliminate duplicates Z: 6 4.282 1.680 0.725 0.660 0.800 0.600 CB 0.712 6 residues pruned to eliminate duplicates Z: 22 11.294 1.876 0.520 0.564 0.857 0.476 CB 0.948 22 residues pruned to eliminate duplicates Z: 8 10.753 1.752 0.418 0.886 1.000 1.000 CB 1.180 8 residues pruned to eliminate duplicates Z: 9 6.849 1.767 0.400 0.739 1.000 0.875 CB 0.791 9 residues pruned to eliminate duplicates Z: 9 5.268 1.902 0.509 0.679 0.625 0.500 CB 0.880 9 residues pruned to eliminate duplicates Z: 10 7.251 1.858 0.489 0.823 1.000 0.778 CB 0.660 10 residues pruned to eliminate duplicates Z: 22 14.748 1.964 0.671 0.630 0.857 0.476 CB 1.013 22 residues pruned to eliminate duplicates Z: 10 11.355 1.811 0.713 0.615 1.000 0.556 N 1.094 10 residues pruned to eliminate duplicates Z: 8 8.918 1.897 0.856 0.485 0.714 0.143 N 1.361 Z: 12 6.501 2.115 0.139 0.553 0.727 0.455 CB 1.062 12 residues pruned to eliminate duplicates Z: 6 7.416 2.203 -0.002 0.529 1.000 0.000 O 1.466 6 residues pruned to eliminate duplicates Z: 10 6.919 2.025 -0.115 0.633 0.778 0.222 CB 1.459 10 residues pruned to eliminate duplicates Z: 9 8.717 2.179 0.284 0.573 0.625 0.500 N 1.643 10 residues pruned to eliminate duplicates Z: 10 16.510 2.129 0.530 0.885 1.000 0.889 CB 1.220 11 residues pruned to eliminate duplicates Z: 10 13.614 2.129 0.547 0.822 0.889 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 9 6.325 2.176 0.774 0.554 0.750 0.375 CB 0.733 9 residues pruned to eliminate duplicates Z: 12 10.696 2.150 0.501 0.649 0.909 0.727 CB 0.956 12 residues pruned to eliminate duplicates Z: 9 13.766 2.273 0.329 0.905 1.000 1.000 CB 1.147 9 residues pruned to eliminate duplicates Z: 8 7.442 2.134 0.588 0.652 0.571 0.429 CB 1.261 8 residues pruned to eliminate duplicates Z: 10 8.534 2.075 0.268 0.717 0.667 0.444 N 1.333 10 residues pruned to eliminate duplicates Z: 13 6.364 1.905 0.131 0.530 0.833 0.667 CB 0.994 13 residues pruned to eliminate duplicates Z: 13 5.947 1.772 0.204 0.569 0.833 0.583 CB 0.903 Z: 10 5.906 1.418 0.623 0.747 0.889 0.556 CB 0.771 10 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 9 D: 15 E: 14 F: 36 G: 30 H: 12 I: 27 J: 10 CC for partial structure against native data = 14.81 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.602, Connect. = 0.584 for dens.mod. cycle 1 = 0.300, Contrast = 0.710, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.763, Connect. = 0.669 for dens.mod. cycle 3 = 0.300, Contrast = 0.760, Connect. = 0.678 for dens.mod. cycle 4 = 0.300, Contrast = 0.761, Connect. = 0.685 for dens.mod. cycle 5 = 0.300, Contrast = 0.758, Connect. = 0.690 for dens.mod. cycle 6 = 0.300, Contrast = 0.756, Connect. = 0.693 for dens.mod. cycle 7 = 0.300, Contrast = 0.752, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.745, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1579 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.471 2.262 0.125 0.871 1.000 0.875 CB 1.263 B: 12 14.447 1.972 0.349 0.751 0.909 0.636 O 1.441 C: 11 9.854 1.983 0.340 0.849 0.900 0.900 CB 0.966 D: 7 7.070 2.104 0.118 0.671 0.667 0.667 O 1.572 7 residues pruned to eliminate duplicates E: 10 6.895 2.023 0.116 0.682 0.556 0.444 O 1.551 10 residues pruned to eliminate duplicates F: 10 8.269 1.982 0.162 0.886 1.000 0.778 CB 0.864 G: 8 5.739 1.929 -0.165 0.815 0.857 0.571 O 1.195 8 residues pruned to eliminate duplicates H: 9 17.932 2.100 0.783 0.792 0.875 0.500 CB 1.498 I: 9 5.832 2.134 0.226 0.748 0.750 0.625 CB 0.842 9 residues pruned to eliminate duplicates J: 11 21.467 2.027 0.688 0.896 1.000 0.900 CB 1.421 9 residues pruned to eliminate duplicates K: 13 15.150 1.896 0.378 0.844 0.917 0.667 O 1.359 12 residues pruned to eliminate duplicates L: 15 10.187 1.987 0.224 0.567 0.786 0.500 CB 1.336 M: 9 16.978 2.125 0.601 0.870 1.000 0.500 CB 1.288 9 residues pruned to eliminate duplicates N: 6 8.486 1.727 0.558 0.618 1.000 0.800 CB 1.262 O: 9 7.886 1.892 0.313 0.422 0.750 0.625 O 1.623 P: 7 14.880 2.356 0.313 0.806 1.000 0.667 CB 1.503 8 residues pruned to eliminate duplicates Q: 7 7.996 1.748 0.617 0.741 0.667 0.500 N 1.397 R: 6 5.852 2.345 -0.118 0.426 1.000 0.400 CB 1.367 S: 6 4.747 1.835 0.383 0.705 1.000 0.400 CB 0.694 T: 7 4.228 2.202 0.249 0.851 0.833 0.667 CB 0.557 U: 12 14.484 2.132 0.256 0.886 1.000 0.909 CB 1.177 15 residues pruned to eliminate duplicates V: 7 4.737 1.745 0.689 0.400 0.667 0.500 N 1.094 W: 7 5.319 1.808 0.562 0.794 0.833 0.667 CB 0.713 6 residues pruned to eliminate duplicates X: 7 12.285 2.218 0.765 0.863 0.833 0.833 CB 1.128 7 residues pruned to eliminate duplicates Y: 7 4.655 1.817 0.537 0.334 0.667 0.500 N 1.225 Z: 11 8.893 1.657 0.190 0.812 0.900 0.900 O 1.208 Z: 12 13.236 2.092 0.456 0.857 0.818 0.818 CB 1.180 11 residues pruned to eliminate duplicates Z: 9 10.395 1.843 0.535 0.663 0.875 0.750 CB 1.277 Z: 7 4.021 1.496 0.037 0.788 1.000 0.667 CB 0.822 Z: 7 10.639 1.664 0.787 0.750 0.833 0.667 N 1.402 6 residues pruned to eliminate duplicates Z: 6 7.166 1.778 0.174 0.781 1.000 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 11 9.047 1.953 0.289 0.833 1.000 0.800 CB 0.853 11 residues pruned to eliminate duplicates Z: 9 12.065 1.829 0.467 0.837 0.875 0.750 O 1.359 Z: 7 2.991 1.977 0.220 0.519 0.833 0.667 CB 0.596 Z: 13 16.478 1.924 0.497 0.871 1.000 0.917 O 1.205 13 residues pruned to eliminate duplicates Z: 7 6.547 1.900 0.514 0.783 0.500 0.500 CB 1.448 7 residues pruned to eliminate duplicates Z: 6 4.527 2.270 -0.104 0.509 0.800 0.600 CB 1.234 Z: 8 10.301 1.714 0.698 0.857 0.857 0.571 CB 1.150 7 residues pruned to eliminate duplicates Z: 8 3.088 1.567 0.191 0.418 0.714 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 6 2.016 1.589 0.048 0.289 0.800 0.400 CB 0.858 Z: 9 6.182 1.551 0.664 0.593 0.875 0.250 CB 0.886 Z: 14 7.805 1.827 0.378 0.309 0.769 0.615 CB 1.382 9 residues pruned to eliminate duplicates Z: 7 3.179 1.700 0.111 0.404 0.833 0.333 CB 0.912 Z: 7 4.354 1.627 0.692 0.267 0.667 0.500 N 1.263 Z: 13 17.245 1.918 0.424 0.858 0.917 0.750 N 1.464 13 residues pruned to eliminate duplicates Z: 9 11.299 1.640 0.526 0.886 1.000 0.750 O 1.151 Z: 14 10.576 1.741 0.339 0.816 0.846 0.538 O 1.130 14 residues pruned to eliminate duplicates Z: 10 3.964 1.578 0.507 0.344 0.667 0.444 O 0.988 Z: 10 20.160 2.089 0.629 0.915 1.000 0.889 CB 1.395 10 residues pruned to eliminate duplicates Z: 7 3.939 1.840 0.561 0.591 0.667 0.333 CB 0.770 Z: 10 6.238 1.359 0.591 0.607 0.778 0.111 CB 1.117 Z: 7 4.295 1.485 0.401 0.382 0.833 0.500 CB 1.147 Z: 8 5.855 1.838 0.573 0.339 0.714 0.571 O 1.278 Z: 8 4.467 1.881 0.348 0.345 0.714 0.571 CB 1.104 8 residues pruned to eliminate duplicates Z: 7 10.305 1.611 0.650 0.812 1.000 0.833 CB 1.206 7 residues pruned to eliminate duplicates Z: 8 6.006 1.744 0.162 0.578 1.000 1.000 CB 1.040 Z: 6 8.012 1.768 0.568 0.580 0.800 0.400 C 1.496 Z: 6 2.859 1.315 0.161 0.505 1.000 0.400 O 0.834 Z: 10 3.836 1.656 0.240 0.421 0.889 0.556 CB 0.761 Z: 6 5.405 1.800 0.325 0.751 0.800 0.600 CB 1.012 Z: 10 4.880 1.663 0.319 0.334 0.778 0.556 CB 1.143 Z: 6 2.442 1.654 0.365 0.642 0.800 0.600 CB 0.529 Z: 9 8.021 1.570 0.637 0.722 0.750 0.500 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 9.718 2.161 0.111 0.830 1.000 1.000 O 1.360 6 residues pruned to eliminate duplicates Z: 10 2.416 1.456 0.860 0.072 0.667 0.444 N 0.780 Z: 7 2.691 1.312 0.151 0.383 0.833 0.333 N 0.988 Z: 6 5.846 1.259 0.683 0.811 1.000 0.800 N 0.941 Z: 12 14.251 1.965 0.494 0.865 1.000 0.727 O 1.072 12 residues pruned to eliminate duplicates Z: 10 4.767 1.868 0.230 0.204 0.778 0.333 O 1.263 Z: 13 3.883 1.608 0.271 0.455 0.750 0.583 CB 0.765 Z: 11 15.038 2.025 0.639 0.557 1.000 0.600 CB 1.355 11 residues pruned to eliminate duplicates Z: 9 3.458 1.711 0.292 0.361 0.750 0.625 CB 0.857 Z: 12 5.015 1.725 0.385 0.434 0.727 0.636 CB 0.932 Z: 6 2.400 1.250 0.939 0.452 0.600 0.400 CB 0.775 Z: 7 5.880 1.814 0.210 0.714 0.667 0.500 N 1.351 7 residues pruned to eliminate duplicates Z: 12 20.571 1.897 0.514 0.877 1.000 0.909 O 1.569 12 residues pruned to eliminate duplicates Z: 8 2.610 1.591 0.214 0.341 0.714 0.429 CB 0.851 8 residues pruned to eliminate duplicates Z: 6 2.578 1.221 0.061 0.493 0.800 0.800 O 1.121 Z: 6 4.197 1.698 0.413 0.768 0.800 0.600 CB 0.771 Z: 9 4.302 1.751 0.258 0.341 0.625 0.375 CB 1.314 9 residues pruned to eliminate duplicates Z: 6 2.135 1.295 0.074 0.412 0.800 0.600 O 0.940 Z: 10 9.622 2.188 0.247 0.637 0.889 0.556 CB 1.163 10 residues pruned to eliminate duplicates Z: 6 5.047 1.839 0.504 0.738 1.000 0.800 CB 0.659 6 1.490 1.645 0.238 0.380 0.600 0.400 CB 0.620 ? 9 1.868 1.276 0.325 0.240 0.625 0.500 N 0.845 ? Z: 6 3.001 1.496 0.052 0.477 0.800 0.800 N 1.092 Z: 9 5.720 1.640 0.487 0.728 0.875 0.750 CB 0.772 8 residues pruned to eliminate duplicates Z: 7 8.132 1.839 0.855 0.430 0.833 0.667 CB 1.256 Z: 6 3.803 1.353 0.581 0.609 0.800 0.600 CB 0.896 Using tripeptides from previous cycle as seeds Z: 6 2.142 1.524 0.307 0.100 0.800 0.400 CB 1.002 Z: 6 2.933 1.393 0.163 0.372 0.800 0.600 O 1.160 6 residues pruned to eliminate duplicates Z: 11 4.259 1.671 0.035 0.378 0.900 0.400 CB 0.985 9 residues pruned to eliminate duplicates 6 1.579 1.221 0.506 0.245 0.600 0.600 O 0.860 ? Z: 9 9.468 1.936 0.529 0.715 0.750 0.500 N 1.241 16 residues pruned to eliminate duplicates Z: 6 10.159 2.230 -0.112 0.841 1.000 0.600 O 1.710 6 residues pruned to eliminate duplicates Z: 14 7.864 1.977 0.205 0.322 0.769 0.462 CB 1.448 14 residues pruned to eliminate duplicates Z: 9 7.258 2.094 0.087 0.515 0.750 0.625 N 1.482 9 residues pruned to eliminate duplicates Z: 12 10.515 2.095 0.239 0.416 0.818 0.455 CB 1.630 12 residues pruned to eliminate duplicates Z: 9 9.627 2.256 0.088 0.504 0.875 0.625 CB 1.578 9 residues pruned to eliminate duplicates Z: 14 15.621 1.966 0.464 0.650 0.846 0.769 O 1.547 14 residues pruned to eliminate duplicates Z: 12 20.057 2.061 0.593 0.768 0.909 0.727 O 1.597 12 residues pruned to eliminate duplicates Z: 13 16.814 1.990 0.470 0.724 0.833 0.500 N 1.626 13 residues pruned to eliminate duplicates Z: 10 14.128 2.012 0.677 0.504 0.889 0.444 O 1.564 10 residues pruned to eliminate duplicates Z: 12 12.475 1.986 0.482 0.749 0.818 0.545 N 1.251 12 residues pruned to eliminate duplicates Z: 12 5.303 1.712 0.356 0.334 0.727 0.545 N 1.136 7 residues pruned to eliminate duplicates Z: 6 4.595 1.459 0.658 0.326 1.000 0.400 N 1.029 6 residues pruned to eliminate duplicates Z: 8 5.467 1.722 0.524 0.179 0.857 0.429 CB 1.354 Z: 8 6.749 1.814 0.353 0.801 1.000 0.714 CB 0.799 8 residues pruned to eliminate duplicates Z: 6 2.879 1.729 -0.166 0.735 0.600 0.200 O 1.204 6 residues pruned to eliminate duplicates Z: 7 3.837 1.794 -0.082 0.494 0.667 0.167 CB 1.436 7 residues pruned to eliminate duplicates Z: 7 5.282 1.687 0.283 0.657 1.000 0.333 CB 0.861 7 residues pruned to eliminate duplicates Z: 6 7.293 1.847 0.283 0.601 1.000 0.400 CB 1.250 6 residues pruned to eliminate duplicates Z: 10 5.957 1.745 0.588 0.372 0.667 0.444 CB 1.232 10 residues pruned to eliminate duplicates Z: 9 4.593 1.619 0.742 0.489 0.625 0.125 CB 0.931 Z: 14 13.499 2.064 0.273 0.664 0.923 0.615 CB 1.326 19 residues pruned to eliminate duplicates Z: 13 13.963 2.101 0.281 0.804 0.917 0.750 CB 1.253 13 residues pruned to eliminate duplicates Z: 6 4.156 1.825 0.212 0.577 0.800 0.600 N 0.975 6 residues pruned to eliminate duplicates Z: 17 7.336 1.781 0.303 0.357 0.750 0.188 CB 1.229 Z: 13 14.997 2.127 0.303 0.862 1.000 0.917 CB 1.147 30 residues pruned to eliminate duplicates Z: 12 9.979 2.095 0.286 0.595 0.727 0.727 CB 1.401 12 residues pruned to eliminate duplicates Z: 15 13.396 2.141 0.353 0.687 0.929 0.571 CB 1.122 15 residues pruned to eliminate duplicates Z: 13 17.479 2.141 0.470 0.782 0.917 0.750 CB 1.365 15 residues pruned to eliminate duplicates Z: 10 13.103 2.314 0.256 0.833 0.889 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 16 15.280 2.052 0.524 0.680 0.800 0.600 CB 1.336 16 residues pruned to eliminate duplicates Z: 16 14.444 2.049 0.423 0.658 0.867 0.733 CB 1.274 16 residues pruned to eliminate duplicates Z: 18 13.021 2.017 0.477 0.581 0.882 0.529 CB 1.112 18 residues pruned to eliminate duplicates Z: 11 13.506 2.138 0.376 0.753 0.900 0.700 CB 1.287 11 residues pruned to eliminate duplicates Z: 20 12.502 2.055 0.338 0.570 0.789 0.421 CB 1.234 12 residues pruned to eliminate duplicates Z: 7 8.917 1.655 0.848 0.543 1.000 0.500 O 1.141 7 residues pruned to eliminate duplicates Z: 12 7.672 1.898 0.266 0.478 0.727 0.273 O 1.354 7 residues pruned to eliminate duplicates Z: 7 4.188 1.781 0.042 0.321 1.000 0.500 O 1.123 7 residues pruned to eliminate duplicates Z: 12 7.698 1.884 0.021 0.443 0.909 0.182 N 1.407 12 residues pruned to eliminate duplicates Z: 16 12.321 1.877 0.453 0.440 0.867 0.600 CB 1.433 12 residues pruned to eliminate duplicates Z: 12 11.019 1.673 0.535 0.688 0.909 0.545 CB 1.197 11 residues pruned to eliminate duplicates Z: 10 8.081 1.810 0.140 0.775 0.889 0.667 O 1.152 19 residues pruned to eliminate duplicates Z: 9 8.178 1.778 0.177 0.742 0.875 0.625 O 1.271 9 residues pruned to eliminate duplicates Z: 13 9.817 1.841 0.568 0.365 0.833 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 6 3.134 1.744 0.584 0.625 0.600 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 16 8.699 1.864 0.104 0.498 0.800 0.400 CB 1.368 16 residues pruned to eliminate duplicates Z: 8 12.879 1.927 0.572 0.798 0.857 0.429 CB 1.444 8 residues pruned to eliminate duplicates Z: 11 14.348 1.820 0.661 0.830 0.800 0.800 CB 1.411 11 residues pruned to eliminate duplicates Z: 10 12.001 1.814 0.431 0.660 1.000 0.667 O 1.329 16 residues pruned to eliminate duplicates Z: 11 10.235 1.819 0.198 0.752 1.000 0.700 O 1.186 11 residues pruned to eliminate duplicates Z: 13 7.354 1.835 0.090 0.560 0.750 0.417 O 1.335 13 residues pruned to eliminate duplicates Z: 8 6.386 1.933 0.167 0.508 0.857 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 8 9.638 1.692 0.281 0.730 1.000 0.714 CB 1.367 8 residues pruned to eliminate duplicates Z: 10 6.075 1.885 -0.005 0.565 0.889 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 10 7.394 1.933 0.265 0.543 0.889 0.778 CB 1.088 10 residues pruned to eliminate duplicates Z: 8 3.086 1.722 0.337 0.450 0.714 0.286 CB 0.746 Z: 10 9.976 1.664 0.956 0.716 1.000 0.444 CB 0.840 17 residues pruned to eliminate duplicates Z: 6 3.043 1.458 0.515 0.470 0.800 0.600 CB 0.794 Z: 6 4.812 1.329 0.941 0.454 1.000 0.400 O 0.874 Z: 6 6.843 1.687 0.587 0.729 0.800 0.800 CB 1.163 6 residues pruned to eliminate duplicates Z: 11 12.171 1.795 0.418 0.850 1.000 0.700 CB 1.120 8 residues pruned to eliminate duplicates Z: 9 10.969 1.718 0.246 0.876 1.000 0.875 O 1.317 9 residues pruned to eliminate duplicates Z: 10 10.703 1.712 0.305 0.904 0.889 0.889 CB 1.279 10 residues pruned to eliminate duplicates Z: 9 10.367 1.678 0.383 0.823 0.875 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 15 3.897 1.534 0.233 0.192 0.714 0.357 CB 1.114 Z: 9 8.431 1.772 0.218 0.863 1.000 0.750 CB 1.013 24 residues pruned to eliminate duplicates Z: 8 5.490 1.914 0.161 0.404 0.714 0.429 N 1.445 Z: 10 14.874 2.085 0.380 0.874 0.889 0.778 O 1.412 18 residues pruned to eliminate duplicates Z: 11 12.634 2.078 0.390 0.820 0.800 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 11 19.198 2.081 0.956 0.652 0.900 0.500 CB 1.438 10 residues pruned to eliminate duplicates Z: 9 18.198 2.177 0.750 0.875 0.875 0.875 CB 1.404 9 residues pruned to eliminate duplicates Z: 14 14.175 1.935 0.601 0.500 0.923 0.462 CB 1.375 14 residues pruned to eliminate duplicates Z: 11 8.078 2.146 0.415 0.669 0.700 0.400 CB 1.028 11 residues pruned to eliminate duplicates Z: 12 12.990 2.156 0.510 0.689 0.727 0.636 CB 1.392 12 residues pruned to eliminate duplicates Z: 7 12.674 2.248 0.405 0.684 0.833 0.667 CB 1.661 7 residues pruned to eliminate duplicates Z: 8 12.120 2.188 0.435 0.715 0.857 0.429 CB 1.401 8 residues pruned to eliminate duplicates Z: 11 8.915 2.085 0.571 0.584 0.800 0.600 CB 0.993 11 residues pruned to eliminate duplicates Z: 11 6.835 1.620 0.515 0.383 0.800 0.300 N 1.247 Z: 6 3.770 1.621 0.699 0.743 0.800 0.800 O 0.615 6 residues pruned to eliminate duplicates Z: 22 13.285 1.826 0.561 0.572 0.810 0.286 N 1.173 23 residues pruned to eliminate duplicates Z: 13 13.281 1.724 0.437 0.822 1.000 0.833 CB 1.170 9 residues pruned to eliminate duplicates Z: 12 12.617 1.660 0.446 0.807 1.000 0.727 O 1.212 12 residues pruned to eliminate duplicates Z: 8 7.338 1.785 0.019 0.813 0.857 0.571 CB 1.355 8 residues pruned to eliminate duplicates Z: 11 9.161 1.713 0.399 0.525 0.900 0.700 CB 1.310 11 residues pruned to eliminate duplicates Z: 8 8.793 1.946 0.429 0.623 0.857 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 18 13.417 1.939 0.650 0.502 0.765 0.471 CB 1.327 18 residues pruned to eliminate duplicates Z: 9 8.038 2.215 0.418 0.420 0.625 0.125 CB 1.574 13 residues pruned to eliminate duplicates Z: 10 12.624 2.119 0.667 0.758 0.889 0.556 CB 1.065 10 residues pruned to eliminate duplicates Z: 13 13.999 1.845 0.610 0.775 1.000 0.667 CB 1.067 11 residues pruned to eliminate duplicates Z: 11 15.611 1.996 0.777 0.889 1.000 1.000 CB 1.002 10 residues pruned to eliminate duplicates Z: 9 17.975 2.347 0.424 0.873 1.000 1.000 CB 1.385 9 residues pruned to eliminate duplicates Z: 11 16.712 2.150 0.622 0.731 1.000 0.500 CB 1.231 12 residues pruned to eliminate duplicates Z: 10 17.230 2.107 0.657 0.885 0.889 0.667 CB 1.336 17 residues pruned to eliminate duplicates Z: 9 12.289 2.233 0.337 0.871 0.875 0.750 CB 1.213 9 residues pruned to eliminate duplicates 163 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 11 D: 6 E: 6 F: 11 G: 13 H: 6 I: 9 J: 31 K: 15 L: 11 M: 27 CC for partial structure against native data = 14.58 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.615, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.717, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.763, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.756, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.744, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.739, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.735, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.731, Connect. = 0.694 for dens.mod. cycle 9 = 0.300, Contrast = 0.727, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1622 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 332 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.161 2.193 0.156 0.738 0.857 0.857 CB 1.147 B: 12 9.886 1.820 0.276 0.779 0.909 0.545 CB 1.104 C: 12 18.899 1.924 0.471 0.892 1.000 1.000 O 1.446 11 residues pruned to eliminate duplicates D: 11 21.455 2.046 0.450 0.907 1.000 0.800 CB 1.626 11 residues pruned to eliminate duplicates E: 10 10.835 1.988 0.216 0.825 0.889 0.778 CB 1.269 F: 9 8.845 1.998 0.572 0.704 0.750 0.750 CB 1.103 7 residues pruned to eliminate duplicates G: 13 13.794 2.110 0.317 0.773 0.833 0.667 CB 1.351 H: 6 9.309 1.777 0.497 0.810 1.000 0.800 CB 1.195 I: 10 11.752 2.328 0.285 0.864 1.000 0.778 CB 0.960 13 residues pruned to eliminate duplicates J: 10 9.263 2.046 0.532 0.648 0.778 0.556 CB 1.104 10 residues pruned to eliminate duplicates K: 6 4.228 1.763 0.365 0.300 0.800 0.600 N 1.228 L: 8 10.907 1.974 0.374 0.706 0.857 0.571 N 1.470 M: 12 20.210 2.189 0.400 0.808 1.000 0.636 CB 1.520 13 residues pruned to eliminate duplicates N: 13 13.596 2.044 0.336 0.767 0.917 0.750 CB 1.237 20 residues pruned to eliminate duplicates O: 9 7.594 1.831 0.565 0.634 0.750 0.625 CB 1.102 P: 7 12.543 2.087 0.480 0.757 0.833 0.833 O 1.583 Q: 6 6.983 1.857 0.831 0.482 0.800 0.600 N 1.169 R: 10 8.236 1.575 0.452 0.811 0.889 0.778 CB 1.030 S: 13 6.001 1.553 0.489 0.712 0.833 0.500 CB 0.742 T: 13 15.767 2.156 0.212 0.815 0.917 0.917 CB 1.445 13 residues pruned to eliminate duplicates U: 9 7.283 1.728 0.686 0.850 0.875 0.750 CB 0.749 9 residues pruned to eliminate duplicates V: 8 8.207 1.890 0.485 0.677 0.857 0.714 CB 1.096 6 residues pruned to eliminate duplicates W: 8 8.264 1.857 0.331 0.487 1.000 0.714 CB 1.280 9 residues pruned to eliminate duplicates X: 9 8.125 1.640 1.105 0.682 0.750 0.625 O 0.939 Y: 7 8.166 2.450 0.074 0.753 0.833 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 16 18.312 1.689 0.620 0.809 1.000 0.800 O 1.320 16 residues pruned to eliminate duplicates Z: 8 4.216 1.494 0.073 0.726 0.857 0.714 CB 0.946 Z: 7 3.168 1.655 0.516 0.201 0.833 0.500 CB 0.883 Z: 12 9.482 1.824 0.400 0.825 0.818 0.545 CB 1.033 12 residues pruned to eliminate duplicates Z: 7 6.125 1.809 0.871 0.881 1.000 1.000 CB 0.535 Z: 8 5.240 1.675 0.107 0.763 0.857 0.857 CB 0.986 7 residues pruned to eliminate duplicates Z: 7 8.284 1.701 0.225 0.801 1.000 1.000 CB 1.248 7 residues pruned to eliminate duplicates Z: 8 11.782 1.667 0.678 0.788 1.000 0.429 CB 1.236 Z: 13 5.475 1.841 -0.030 0.321 0.833 0.583 CB 1.293 Z: 17 5.169 1.730 0.176 0.331 0.812 0.375 N 0.941 Z: 13 8.646 1.911 0.042 0.593 0.750 0.583 CB 1.530 13 residues pruned to eliminate duplicates Z: 8 8.256 1.642 0.680 0.847 1.000 0.857 CB 0.839 Z: 6 5.538 1.659 0.451 0.590 0.800 0.600 O 1.180 Z: 7 3.647 1.572 0.261 0.346 0.833 0.333 O 1.066 Z: 10 5.330 1.522 0.563 0.443 0.778 0.556 N 1.018 Z: 6 6.235 1.724 0.112 0.565 1.000 0.800 O 1.365 Z: 6 7.368 1.797 0.732 0.855 1.000 0.800 N 0.781 5 residues pruned to eliminate duplicates Z: 11 8.523 1.673 0.675 0.847 0.900 0.700 CB 0.794 12 residues pruned to eliminate duplicates Z: 7 5.173 2.008 0.651 0.382 0.667 0.667 CB 1.084 Z: 9 7.570 1.865 0.567 0.309 0.750 0.500 CB 1.510 9 residues pruned to eliminate duplicates Z: 14 16.362 2.012 0.479 0.819 1.000 0.692 CB 1.156 11 residues pruned to eliminate duplicates Z: 19 8.152 1.614 0.653 0.276 0.667 0.278 O 1.392 8 residues pruned to eliminate duplicates Z: 9 3.754 1.703 -0.033 0.652 0.750 0.500 CB 0.933 Z: 13 18.511 2.064 0.570 0.899 1.000 1.000 CB 1.178 13 residues pruned to eliminate duplicates Z: 11 6.977 1.768 0.507 0.417 0.900 0.600 CB 1.004 7 residues pruned to eliminate duplicates Z: 6 2.590 1.544 0.515 0.300 0.600 0.400 CB 1.031 7 1.836 1.624 -0.143 0.083 0.833 0.500 CB 1.108 ? Z: 6 3.204 1.202 0.816 0.283 0.800 0.800 CB 1.048 Z: 7 11.785 2.043 0.739 0.718 0.833 0.500 N 1.334 Z: 8 3.029 1.691 0.582 0.370 0.571 0.429 CB 0.861 Z: 9 10.106 1.733 0.561 0.772 0.875 0.750 CB 1.187 8 residues pruned to eliminate duplicates Z: 6 6.318 1.851 0.448 0.839 1.000 1.000 CB 0.787 Z: 6 5.711 1.938 0.591 0.814 0.800 0.800 CB 0.788 6 residues pruned to eliminate duplicates Z: 7 2.324 1.361 0.138 0.400 0.667 0.333 CB 1.022 Z: 13 12.070 2.121 0.307 0.580 0.833 0.417 CB 1.397 13 residues pruned to eliminate duplicates 6 0.695 1.133 0.220 0.310 0.600 0.400 CB 0.463 ? Z: 16 3.872 1.533 0.044 0.198 0.733 0.200 CB 1.220 6 1.949 1.058 0.439 0.295 0.800 0.400 O 0.901 ? Z: 7 7.536 1.934 0.434 0.655 0.833 0.667 CB 1.152 Z: 6 2.719 1.400 0.396 0.299 0.800 0.600 N 0.974 Z: 13 10.603 1.972 0.311 0.601 0.917 0.583 CB 1.172 13 residues pruned to eliminate duplicates Z: 8 3.127 1.420 0.669 0.388 0.714 0.571 CB 0.786 Z: 7 4.265 1.425 0.675 0.472 0.667 0.333 CB 1.126 Z: 8 4.417 1.500 0.954 0.212 0.714 0.429 CB 1.119 Using tripeptides from previous cycle as seeds Z: 6 7.542 1.728 0.215 0.595 1.000 0.800 N 1.467 Z: 8 6.626 1.383 1.227 0.421 0.857 0.286 N 1.031 Z: 7 5.863 1.599 0.593 0.592 0.833 0.667 CB 1.033 8 residues pruned to eliminate duplicates Z: 6 6.030 1.371 1.545 0.619 0.800 0.400 CB 0.863 6 residues pruned to eliminate duplicates Z: 11 7.326 1.546 0.920 0.468 0.700 0.300 CB 1.152 6 residues pruned to eliminate duplicates Z: 6 12.107 2.335 0.127 0.809 1.000 0.800 CB 1.572 5 residues pruned to eliminate duplicates Z: 8 8.317 2.137 0.493 0.815 0.857 0.857 CB 0.874 8 residues pruned to eliminate duplicates Z: 8 10.158 2.258 0.445 0.765 0.857 0.714 CB 1.085 8 residues pruned to eliminate duplicates Z: 10 9.071 2.084 0.239 0.544 0.889 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 7 12.530 2.261 0.368 0.704 1.000 0.833 CB 1.374 9 residues pruned to eliminate duplicates Z: 10 8.681 2.060 0.313 0.674 0.889 0.667 CB 1.025 12 residues pruned to eliminate duplicates Z: 13 15.223 2.116 0.116 0.764 0.917 0.750 O 1.606 13 residues pruned to eliminate duplicates Z: 12 8.764 2.113 -0.060 0.547 0.818 0.364 CB 1.553 12 residues pruned to eliminate duplicates Z: 8 9.585 2.301 0.124 0.503 0.857 0.286 CB 1.629 8 residues pruned to eliminate duplicates Z: 10 12.319 2.031 0.314 0.815 0.778 0.778 CB 1.505 10 residues pruned to eliminate duplicates Z: 7 8.807 1.988 0.118 0.695 0.833 0.667 CB 1.624 7 residues pruned to eliminate duplicates Z: 15 15.390 1.995 0.288 0.695 0.929 0.571 CB 1.443 15 residues pruned to eliminate duplicates Z: 15 14.325 1.975 0.263 0.651 0.929 0.571 CB 1.437 15 residues pruned to eliminate duplicates Z: 15 12.621 1.949 0.154 0.715 0.786 0.643 CB 1.571 15 residues pruned to eliminate duplicates Z: 10 10.156 1.894 0.626 0.384 0.889 0.333 CB 1.399 10 residues pruned to eliminate duplicates Z: 14 9.385 1.838 0.348 0.571 0.769 0.308 N 1.275 14 residues pruned to eliminate duplicates Z: 14 9.972 1.948 0.355 0.414 0.769 0.231 CB 1.490 13 residues pruned to eliminate duplicates Z: 8 11.983 2.076 0.483 0.729 0.857 0.714 CB 1.397 Z: 10 13.777 1.912 0.708 0.736 0.889 0.778 CB 1.280 8 residues pruned to eliminate duplicates Z: 10 13.101 1.891 0.605 0.700 0.889 0.444 CB 1.349 10 residues pruned to eliminate duplicates Z: 12 11.381 1.725 0.364 0.720 1.000 0.636 CB 1.195 10 residues pruned to eliminate duplicates Z: 10 10.620 1.616 0.764 0.764 0.889 0.556 CB 1.106 10 residues pruned to eliminate duplicates Z: 7 10.393 1.910 0.598 0.759 0.833 0.167 O 1.325 7 residues pruned to eliminate duplicates Z: 18 14.491 2.037 0.398 0.597 0.824 0.588 CB 1.365 18 residues pruned to eliminate duplicates Z: 14 10.781 1.873 0.366 0.556 0.846 0.615 CB 1.308 14 residues pruned to eliminate duplicates Z: 14 14.253 2.161 0.415 0.653 0.923 0.615 CB 1.214 14 residues pruned to eliminate duplicates Z: 11 15.127 2.341 0.240 0.789 1.000 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 13 16.182 2.250 0.349 0.798 0.833 0.750 CB 1.423 13 residues pruned to eliminate duplicates Z: 15 17.127 2.093 0.430 0.676 0.929 0.571 CB 1.401 15 residues pruned to eliminate duplicates Z: 20 16.677 1.992 0.372 0.648 0.895 0.474 CB 1.363 16 residues pruned to eliminate duplicates Z: 12 20.728 2.174 0.483 0.855 1.000 0.818 CB 1.431 12 residues pruned to eliminate duplicates Z: 13 24.066 2.228 0.533 0.855 1.000 0.750 CB 1.501 17 residues pruned to eliminate duplicates Z: 13 21.666 2.243 0.510 0.832 0.917 0.833 CB 1.512 13 residues pruned to eliminate duplicates Z: 14 13.180 2.123 0.354 0.794 0.846 0.846 CB 1.161 14 residues pruned to eliminate duplicates Z: 19 15.174 1.991 0.412 0.498 0.833 0.444 CB 1.530 32 residues pruned to eliminate duplicates Z: 16 10.183 2.103 -0.047 0.463 0.933 0.467 CB 1.459 16 residues pruned to eliminate duplicates Z: 21 12.496 1.999 0.161 0.451 0.950 0.450 CB 1.333 Z: 6 3.886 1.698 -0.143 0.370 1.000 0.200 CB 1.373 6 residues pruned to eliminate duplicates Z: 13 4.179 1.871 -0.124 0.241 0.833 0.500 CB 1.191 13 residues pruned to eliminate duplicates Z: 7 3.961 2.045 -0.070 0.248 0.833 0.333 CB 1.364 7 residues pruned to eliminate duplicates Z: 11 5.720 1.922 -0.069 0.528 0.800 0.400 N 1.230 32 residues pruned to eliminate duplicates Z: 10 6.162 2.072 -0.248 0.419 1.000 0.556 CB 1.433 Z: 8 7.889 1.765 0.412 0.623 0.857 0.429 CB 1.243 6 residues pruned to eliminate duplicates Z: 13 7.613 1.485 0.381 0.810 0.917 0.583 CB 0.892 17 residues pruned to eliminate duplicates Z: 9 5.587 1.674 0.339 0.626 0.750 0.500 O 1.043 9 residues pruned to eliminate duplicates Z: 8 5.365 1.726 0.367 0.392 0.857 0.429 CB 1.124 8 residues pruned to eliminate duplicates Z: 8 5.093 1.896 0.040 0.519 0.714 0.429 CB 1.342 8 residues pruned to eliminate duplicates Z: 10 6.470 1.624 0.326 0.654 0.778 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 8 5.576 1.616 0.327 0.737 0.714 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 12 3.405 1.581 0.372 0.214 0.636 0.273 CB 1.042 Z: 14 10.388 1.625 0.368 0.565 0.923 0.462 O 1.318 24 residues pruned to eliminate duplicates Z: 8 10.613 1.965 0.261 0.723 1.000 0.714 CB 1.324 12 residues pruned to eliminate duplicates Z: 7 11.362 2.015 0.240 0.828 1.000 0.833 CB 1.398 7 residues pruned to eliminate duplicates Z: 8 8.403 1.938 0.385 0.515 0.857 0.571 CB 1.359 8 residues pruned to eliminate duplicates Z: 7 8.418 1.755 0.696 0.509 0.833 0.833 CB 1.373 7 residues pruned to eliminate duplicates Z: 14 10.133 1.897 0.307 0.504 0.769 0.615 CB 1.468 14 residues pruned to eliminate duplicates Z: 10 8.999 1.911 0.307 0.620 0.889 0.444 CB 1.206 10 residues pruned to eliminate duplicates Z: 12 6.252 1.827 0.632 0.323 0.636 0.182 CB 1.207 Z: 10 9.041 1.752 0.390 0.748 0.889 0.333 CB 1.116 10 residues pruned to eliminate duplicates Z: 11 5.120 1.722 0.866 0.218 0.700 0.300 CB 1.002 9 residues pruned to eliminate duplicates Z: 6 8.376 1.681 0.446 0.742 1.000 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 8 9.347 1.737 0.372 0.804 1.000 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 9 11.065 1.913 0.468 0.547 0.875 0.625 N 1.521 8 residues pruned to eliminate duplicates Z: 10 9.640 1.681 0.223 0.820 1.000 0.556 CB 1.184 10 residues pruned to eliminate duplicates Z: 9 9.128 1.811 0.433 0.636 0.750 0.500 CB 1.460 9 residues pruned to eliminate duplicates Z: 10 7.165 1.671 0.428 0.748 0.778 0.667 CB 1.031 10 residues pruned to eliminate duplicates Z: 6 5.437 1.786 0.080 0.629 0.800 0.400 O 1.396 6 residues pruned to eliminate duplicates Z: 16 5.283 1.621 0.514 0.270 0.667 0.400 N 1.083 16 residues pruned to eliminate duplicates Z: 11 5.032 1.841 0.680 0.310 0.500 0.300 CB 1.271 Z: 9 9.106 1.820 0.736 0.801 0.875 0.750 O 0.895 Z: 8 13.363 2.022 0.467 0.804 1.000 0.571 O 1.306 Z: 7 9.603 1.994 0.659 0.828 0.833 0.833 O 1.071 7 residues pruned to eliminate duplicates Z: 9 6.579 1.892 0.353 0.527 0.750 0.250 CB 1.180 Z: 8 16.558 1.869 1.037 0.861 1.000 0.714 CB 1.208 17 residues pruned to eliminate duplicates Z: 9 13.713 1.847 0.839 0.778 0.750 0.125 N 1.490 8 residues pruned to eliminate duplicates Z: 8 14.957 1.942 0.758 0.830 0.857 0.571 N 1.452 Z: 9 18.158 1.922 0.840 0.718 1.000 0.500 O 1.491 18 residues pruned to eliminate duplicates Z: 9 16.499 1.948 0.671 0.731 1.000 0.375 O 1.455 9 residues pruned to eliminate duplicates Z: 13 11.543 1.878 0.724 0.497 0.750 0.167 N 1.376 13 residues pruned to eliminate duplicates Z: 10 5.305 1.530 0.854 0.494 0.778 0.333 CB 0.806 Z: 6 6.965 1.730 0.716 0.722 0.800 0.400 O 1.073 22 residues pruned to eliminate duplicates Z: 7 6.060 1.724 0.442 0.741 0.667 0.333 O 1.203 7 residues pruned to eliminate duplicates Z: 11 4.186 1.735 0.465 0.341 0.600 0.300 CB 1.031 Z: 6 4.725 1.626 0.355 0.836 0.800 0.800 O 0.898 6 residues pruned to eliminate duplicates Z: 17 13.504 1.921 0.554 0.551 0.750 0.625 O 1.435 14 residues pruned to eliminate duplicates Z: 11 10.986 1.704 0.486 0.860 1.000 0.900 CB 1.009 11 residues pruned to eliminate duplicates Z: 13 9.413 1.644 0.502 0.830 0.917 0.667 CB 0.902 11 residues pruned to eliminate duplicates Z: 12 10.098 1.717 0.406 0.824 1.000 0.636 CB 0.952 12 residues pruned to eliminate duplicates Z: 8 5.172 1.751 -0.052 0.469 1.000 0.571 N 1.215 8 residues pruned to eliminate duplicates Z: 7 4.775 1.734 0.434 0.356 0.833 0.667 N 1.099 7 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 7 D: 7 E: 14 F: 12 G: 13 H: 17 I: 14 J: 12 K: 9 L: 13 CC for partial structure against native data = 10.82 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.576, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.728, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.724, Connect. = 0.681 for dens.mod. cycle 6 = 0.300, Contrast = 0.721, Connect. = 0.686 for dens.mod. cycle 7 = 0.300, Contrast = 0.717, Connect. = 0.689 for dens.mod. cycle 8 = 0.300, Contrast = 0.713, Connect. = 0.691 for dens.mod. cycle 9 = 0.300, Contrast = 0.708, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1602 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 329 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.550 2.070 0.398 0.723 0.833 0.667 CB 1.184 B: 13 19.177 2.064 0.274 0.880 1.000 0.833 O 1.525 C: 8 5.745 1.799 0.295 0.409 0.857 0.571 O 1.197 D: 9 14.318 2.323 0.051 0.832 1.000 0.750 CB 1.557 E: 7 8.349 1.747 0.526 0.622 1.000 0.500 N 1.139 7 residues pruned to eliminate duplicates F: 12 20.061 2.221 0.351 0.893 1.000 1.000 CB 1.446 9 residues pruned to eliminate duplicates G: 11 15.720 2.382 0.163 0.802 1.000 0.800 CB 1.378 11 residues pruned to eliminate duplicates H: 6 5.192 1.929 0.313 0.735 0.600 0.600 N 1.237 I: 6 11.072 2.534 0.434 0.802 0.800 0.800 CB 1.308 J: 8 10.281 2.275 0.154 0.820 0.857 0.714 CB 1.307 6 residues pruned to eliminate duplicates K: 7 14.315 2.168 0.134 0.800 1.000 0.833 N 1.828 7 residues pruned to eliminate duplicates L: 8 13.362 2.517 0.014 0.821 1.000 0.857 CB 1.499 8 residues pruned to eliminate duplicates M: 12 5.492 1.809 0.099 0.286 0.818 0.545 CB 1.295 7 residues pruned to eliminate duplicates N: 8 12.085 1.984 0.208 0.859 0.857 0.857 CB 1.635 O: 6 19.435 2.181 1.048 0.689 1.000 0.400 N 1.637 7 residues pruned to eliminate duplicates P: 6 3.117 1.637 -0.033 0.727 0.800 0.600 CB 0.897 Q: 10 8.841 2.068 0.191 0.634 0.889 0.667 CB 1.187 10 residues pruned to eliminate duplicates R: 8 3.283 1.631 -0.021 0.356 0.857 0.571 CB 1.059 S: 8 7.311 2.065 -0.142 0.440 1.000 0.429 O 1.658 8 residues pruned to eliminate duplicates T: 7 6.399 2.053 0.176 0.465 0.833 0.500 CB 1.345 U: 10 7.114 1.858 0.549 0.359 0.667 0.444 CB 1.439 V: 8 5.946 1.789 0.137 0.871 0.857 0.857 CB 0.940 W: 6 5.194 1.699 0.095 0.831 1.000 0.600 O 0.938 X: 7 7.181 1.897 0.179 0.600 0.833 0.333 CB 1.429 5 residues pruned to eliminate duplicates Y: 12 16.528 2.094 0.545 0.813 0.818 0.727 CB 1.435 Z: 7 2.033 1.822 -0.054 0.281 0.667 0.333 N 0.924 Z: 9 3.846 1.860 0.556 0.426 0.500 0.375 CB 1.015 Z: 9 8.280 1.742 0.286 0.866 0.875 0.875 CB 1.093 8 residues pruned to eliminate duplicates Z: 12 6.223 1.568 0.629 0.322 0.909 0.364 N 0.983 Z: 6 5.688 2.011 -0.265 0.806 1.000 1.000 CB 1.319 5 residues pruned to eliminate duplicates Z: 10 8.757 1.871 0.844 0.732 0.667 0.556 CB 1.030 10 residues pruned to eliminate duplicates Z: 10 11.298 2.294 0.612 0.837 0.778 0.556 CB 0.979 8 residues pruned to eliminate duplicates Z: 6 3.770 2.140 0.185 0.479 0.600 0.600 CB 1.132 Z: 8 3.549 1.691 0.172 0.351 0.714 0.429 CB 1.113 Z: 9 7.338 2.380 -0.009 0.769 1.000 0.875 CB 0.866 9 residues pruned to eliminate duplicates Z: 8 8.150 1.680 0.625 0.821 0.857 0.571 N 0.996 8 residues pruned to eliminate duplicates Z: 7 4.116 1.565 0.638 0.283 0.833 0.500 N 1.004 Z: 8 3.003 1.706 0.253 0.264 0.571 0.286 O 1.216 Z: 9 10.788 1.694 0.983 0.794 0.750 0.500 CB 1.170 Z: 9 3.587 1.454 0.411 0.218 0.875 0.375 CB 0.983 Z: 9 8.263 1.609 0.294 0.883 0.875 0.750 O 1.160 9 residues pruned to eliminate duplicates Z: 6 10.100 2.067 0.276 0.621 1.000 0.600 CB 1.527 6 0.884 1.227 0.788 0.497 0.600 0.600 N 0.301 ? Z: 12 4.659 1.689 0.585 0.151 0.636 0.273 N 1.268 Z: 13 7.241 1.853 0.488 0.613 0.667 0.417 CB 1.021 Z: 7 2.446 1.342 0.313 0.441 0.667 0.500 CB 0.903 Z: 6 7.784 1.696 0.371 0.758 1.000 0.600 CB 1.190 Z: 11 4.397 1.516 0.544 0.669 0.700 0.500 CB 0.726 11 residues pruned to eliminate duplicates Z: 10 3.317 1.414 0.142 0.457 0.778 0.667 CB 0.920 Z: 9 4.393 1.507 0.129 0.529 0.750 0.500 N 1.182 Z: 8 3.192 1.676 0.378 0.279 0.714 0.286 CB 0.939 Z: 6 5.842 1.413 0.551 0.641 1.000 0.800 CB 1.045 Z: 7 2.914 1.279 0.351 0.355 1.000 0.500 CB 0.805 Z: 6 3.091 1.271 1.024 0.368 1.000 0.600 CB 0.619 Z: 6 4.506 1.086 0.532 0.806 1.000 0.800 O 0.927 Z: 12 4.749 1.562 0.266 0.412 0.818 0.273 N 0.970 Z: 9 6.293 1.571 0.557 0.344 0.875 0.375 N 1.232 Z: 6 3.673 1.202 0.411 0.746 1.000 0.800 O 0.777 Z: 9 4.199 1.786 0.130 0.145 0.875 0.500 CB 1.304 Z: 6 3.073 1.285 0.528 0.468 0.800 0.400 N 0.904 Z: 8 5.998 1.733 0.211 0.326 0.857 0.571 N 1.526 8 residues pruned to eliminate duplicates Z: 6 2.421 1.401 0.494 0.394 0.600 0.600 N 0.965 6 residues pruned to eliminate duplicates Z: 9 6.783 1.860 0.265 0.543 0.750 0.625 CB 1.303 Z: 6 2.728 1.869 0.526 0.629 0.600 0.600 CB 0.632 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.225 1.605 0.675 0.101 0.571 0.286 N 1.320 Z: 6 2.383 1.144 0.674 0.454 0.800 0.400 CB 0.729 4 residues pruned to eliminate duplicates Z: 6 2.052 0.939 0.631 0.427 1.000 0.600 C 0.647 6 residues pruned to eliminate duplicates Z: 6 2.776 1.350 0.541 0.345 0.800 0.200 CA 0.883 Z: 8 12.024 1.847 0.737 0.841 1.000 0.714 CB 1.057 7 residues pruned to eliminate duplicates Z: 7 13.029 2.041 0.446 0.876 1.000 0.667 CB 1.310 7 residues pruned to eliminate duplicates Z: 8 9.993 1.946 0.363 0.723 0.857 0.286 CB 1.359 7 residues pruned to eliminate duplicates Z: 8 9.077 1.821 0.259 0.753 1.000 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 3.215 1.550 0.409 0.369 0.600 0.400 CB 1.263 Z: 12 8.789 1.773 0.315 0.548 0.818 0.455 O 1.326 9 residues pruned to eliminate duplicates Z: 14 15.123 1.902 0.346 0.926 0.923 0.846 O 1.245 26 residues pruned to eliminate duplicates Z: 11 18.173 2.181 0.306 0.653 1.000 0.400 CB 1.751 9 residues pruned to eliminate duplicates Z: 14 18.158 1.889 0.638 0.817 0.846 0.615 O 1.461 36 residues pruned to eliminate duplicates Z: 7 11.547 2.176 0.385 0.668 0.833 0.500 CB 1.606 7 residues pruned to eliminate duplicates Z: 9 8.567 2.070 0.260 0.421 0.750 0.625 N 1.682 9 residues pruned to eliminate duplicates Z: 11 11.979 2.186 0.174 0.633 0.800 0.600 CB 1.628 11 residues pruned to eliminate duplicates Z: 13 14.745 1.858 0.407 0.819 0.833 0.750 CB 1.481 13 residues pruned to eliminate duplicates Z: 12 14.832 2.059 0.416 0.743 0.818 0.727 CB 1.508 12 residues pruned to eliminate duplicates Z: 15 16.901 2.043 0.343 0.664 1.000 0.714 CB 1.414 14 residues pruned to eliminate duplicates Z: 13 20.742 2.112 0.302 0.864 1.000 0.667 O 1.596 15 residues pruned to eliminate duplicates Z: 15 15.198 1.895 0.261 0.822 0.929 0.500 O 1.385 13 residues pruned to eliminate duplicates Z: 10 8.627 1.834 0.109 0.635 0.889 0.556 N 1.401 9 residues pruned to eliminate duplicates Z: 10 10.649 1.909 0.128 0.730 0.889 0.556 CB 1.508 10 residues pruned to eliminate duplicates Z: 8 9.178 2.208 0.156 0.598 0.857 0.571 CB 1.443 8 residues pruned to eliminate duplicates Z: 8 4.079 2.040 -0.281 0.366 0.857 0.429 N 1.416 8 residues pruned to eliminate duplicates Z: 7 9.145 2.309 0.091 0.502 0.833 0.500 N 1.774 7 residues pruned to eliminate duplicates Z: 8 10.618 2.281 0.197 0.677 0.857 0.143 CB 1.458 7 residues pruned to eliminate duplicates Z: 7 9.146 1.962 0.211 0.713 0.833 0.500 CB 1.556 6 residues pruned to eliminate duplicates Z: 10 12.163 1.980 0.314 0.716 0.889 0.444 N 1.441 10 residues pruned to eliminate duplicates Z: 13 8.630 2.150 0.076 0.586 0.750 0.583 CB 1.322 13 residues pruned to eliminate duplicates Z: 11 11.374 2.218 0.237 0.612 0.900 0.500 CB 1.310 16 residues pruned to eliminate duplicates Z: 8 11.931 2.074 0.070 0.840 1.000 1.000 CB 1.517 8 residues pruned to eliminate duplicates Z: 10 13.487 2.460 -0.142 0.874 1.000 0.889 CB 1.551 10 residues pruned to eliminate duplicates Z: 19 14.202 2.121 0.485 0.569 0.778 0.611 CB 1.278 12 residues pruned to eliminate duplicates Z: 12 17.595 2.131 0.410 0.907 0.909 0.818 CB 1.381 11 residues pruned to eliminate duplicates Z: 10 21.345 2.480 0.429 0.865 1.000 0.889 CB 1.471 19 residues pruned to eliminate duplicates Z: 12 19.402 2.130 0.291 0.777 1.000 0.636 CB 1.666 12 residues pruned to eliminate duplicates Z: 10 18.200 2.344 0.409 0.855 1.000 0.889 CB 1.355 10 residues pruned to eliminate duplicates Z: 11 14.629 2.330 0.341 0.715 0.900 0.800 CB 1.355 11 residues pruned to eliminate duplicates Z: 12 10.810 2.200 -0.085 0.690 0.909 0.727 CB 1.498 12 residues pruned to eliminate duplicates Z: 12 3.937 1.827 -0.055 0.244 0.727 0.273 CB 1.270 Z: 12 7.714 1.712 0.290 0.572 0.727 0.636 CB 1.351 12 residues pruned to eliminate duplicates Z: 9 5.303 1.658 0.097 0.715 0.875 0.375 CB 0.970 8 residues pruned to eliminate duplicates Z: 13 8.116 1.726 0.261 0.696 0.750 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 7 6.312 1.867 0.283 0.713 0.833 0.667 N 1.064 7 residues pruned to eliminate duplicates Z: 8 8.316 1.874 0.222 0.652 1.000 0.714 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 8.190 1.905 0.338 0.820 1.000 0.500 CB 0.994 8 residues pruned to eliminate duplicates Z: 10 12.076 1.583 0.696 0.781 1.000 0.444 N 1.170 9 residues pruned to eliminate duplicates Z: 10 10.997 1.717 0.797 0.783 0.778 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 9 8.024 1.814 0.369 0.728 0.750 0.625 CB 1.240 8 residues pruned to eliminate duplicates Z: 9 12.751 1.920 0.315 0.646 0.875 0.500 O 1.781 Z: 11 14.218 1.961 0.663 0.705 0.800 0.500 CB 1.430 16 residues pruned to eliminate duplicates Z: 6 11.387 2.094 0.784 0.720 0.800 0.800 O 1.396 6 residues pruned to eliminate duplicates Z: 13 6.981 1.734 0.413 0.419 0.667 0.417 CB 1.342 13 residues pruned to eliminate duplicates Z: 10 6.005 1.900 -0.065 0.562 0.778 0.333 CB 1.364 10 residues pruned to eliminate duplicates Z: 14 9.859 1.781 0.424 0.621 0.769 0.538 CB 1.251 14 residues pruned to eliminate duplicates Z: 11 5.670 1.809 0.367 0.406 0.600 0.400 CB 1.334 11 residues pruned to eliminate duplicates Z: 13 8.259 1.760 0.639 0.614 0.667 0.583 CB 1.113 19 residues pruned to eliminate duplicates Z: 6 2.490 1.721 0.485 0.384 0.800 0.200 CB 0.617 Z: 6 4.174 1.618 0.793 0.720 0.600 0.600 O 0.879 5 residues pruned to eliminate duplicates Z: 6 3.757 1.480 0.220 0.450 0.800 0.400 O 1.225 Z: 7 6.534 1.319 0.761 0.730 1.000 0.667 CB 0.933 6 residues pruned to eliminate duplicates Z: 8 9.445 1.571 0.679 0.810 0.857 0.714 N 1.205 7 residues pruned to eliminate duplicates Z: 8 7.313 1.595 0.381 0.873 0.857 0.857 CB 1.066 7 residues pruned to eliminate duplicates Z: 8 5.406 1.615 0.186 0.804 0.857 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 9 8.060 1.625 0.506 0.766 0.875 0.750 CB 1.051 8 residues pruned to eliminate duplicates Z: 7 5.491 1.548 0.284 0.789 1.000 0.833 CB 0.876 7 residues pruned to eliminate duplicates Z: 10 5.794 1.662 -0.041 0.844 0.889 0.444 CB 1.014 10 residues pruned to eliminate duplicates Z: 8 6.933 1.794 0.623 0.410 0.857 0.429 N 1.153 Z: 9 21.195 1.939 0.962 0.886 1.000 0.875 CB 1.421 18 residues pruned to eliminate duplicates Z: 8 13.903 1.980 0.836 0.781 0.857 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 6 10.788 2.044 1.063 0.716 0.600 0.400 CB 1.568 6 residues pruned to eliminate duplicates Z: 8 5.062 2.018 0.434 0.415 0.571 0.143 CB 1.265 8 residues pruned to eliminate duplicates Z: 11 5.356 1.750 0.417 0.158 0.800 0.400 N 1.297 Z: 6 3.537 1.635 0.207 0.836 0.800 0.800 CB 0.750 6 residues pruned to eliminate duplicates Z: 11 4.068 1.686 -0.155 0.644 0.800 0.500 CB 0.987 15 residues pruned to eliminate duplicates Z: 7 6.943 1.592 0.162 0.674 1.000 0.500 CB 1.305 7 residues pruned to eliminate duplicates Z: 10 4.178 1.713 0.374 0.452 0.667 0.444 N 0.932 10 residues pruned to eliminate duplicates 142 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 11 E: 9 F: 9 G: 6 H: 15 I: 11 J: 11 K: 11 L: 10 M: 10 N: 9 O: 11 CC for partial structure against native data = 10.76 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.598, Connect. = 0.582 for dens.mod. cycle 1 = 0.300, Contrast = 0.716, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.745, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.733, Connect. = 0.675 for dens.mod. cycle 5 = 0.300, Contrast = 0.726, Connect. = 0.680 for dens.mod. cycle 6 = 0.300, Contrast = 0.720, Connect. = 0.684 for dens.mod. cycle 7 = 0.300, Contrast = 0.713, Connect. = 0.687 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.703, Connect. = 0.692 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1609 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 313 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.003 1.941 0.163 0.780 0.875 0.750 CB 1.258 B: 9 10.309 2.406 -0.149 0.746 0.875 0.750 CB 1.633 C: 10 9.746 1.782 0.121 0.811 1.000 1.000 CB 1.241 9 residues pruned to eliminate duplicates D: 11 16.111 2.406 0.112 0.876 1.000 0.900 CB 1.385 9 residues pruned to eliminate duplicates E: 7 8.371 1.849 0.479 0.756 0.833 0.500 O 1.194 F: 10 10.684 2.315 0.011 0.864 1.000 0.778 CB 1.116 G: 7 13.275 2.092 0.336 0.612 1.000 0.500 CB 1.743 H: 6 4.348 1.890 1.269 0.715 0.800 0.600 CB 0.466 I: 6 4.390 1.769 0.169 0.821 1.000 0.800 CB 0.719 J: 13 20.527 1.935 0.582 0.834 1.000 0.833 CB 1.450 K: 11 8.069 1.867 0.255 0.747 1.000 0.700 CB 0.873 L: 13 23.325 1.997 0.452 0.911 1.000 0.917 O 1.645 12 residues pruned to eliminate duplicates M: 8 5.778 1.946 0.259 0.330 0.857 0.286 CB 1.253 N: 10 4.530 1.581 0.269 0.354 0.778 0.333 N 1.132 O: 7 5.029 2.178 0.331 0.358 0.667 0.500 N 1.238 P: 6 7.492 2.015 0.226 0.627 1.000 0.400 CB 1.203 Q: 7 2.310 2.584 -0.634 0.810 0.833 0.667 CB 0.914 7 residues pruned to eliminate duplicates R: 8 5.089 1.594 -0.087 0.893 0.857 0.857 CB 1.107 S: 7 3.090 1.490 0.567 0.405 0.833 0.833 CB 0.716 6 1.965 2.021 -0.102 0.394 0.600 0.400 CB 0.903 ? T: 8 5.429 1.493 0.441 0.459 0.857 0.571 CB 1.160 U: 8 6.045 1.794 0.696 0.238 0.714 0.429 CB 1.424 V: 11 11.845 1.854 0.412 0.708 1.000 0.600 CB 1.184 11 residues pruned to eliminate duplicates W: 6 4.014 1.826 0.157 0.351 0.800 0.600 N 1.248 X: 6 8.072 1.884 0.476 0.550 1.000 0.600 CB 1.236 Y: 9 2.478 1.704 -0.052 0.321 0.875 0.500 CB 0.755 Z: 6 2.443 1.702 0.261 0.287 0.600 0.400 CB 1.078 Z: 8 7.856 1.709 0.429 0.779 1.000 0.571 CB 0.951 7 residues pruned to eliminate duplicates Z: 6 4.247 1.532 0.455 0.577 0.800 0.600 N 0.989 Z: 6 4.989 2.003 0.517 0.335 0.600 0.600 O 1.465 6 residues pruned to eliminate duplicates Z: 6 12.114 2.355 0.364 0.651 1.000 1.000 O 1.465 6 residues pruned to eliminate duplicates Z: 8 4.175 1.600 0.500 0.263 0.714 0.429 O 1.207 Z: 9 4.315 1.535 0.212 0.417 0.750 0.250 CB 1.192 Z: 9 5.675 1.938 -0.047 0.614 0.875 0.625 CB 1.114 9 residues pruned to eliminate duplicates Z: 6 2.376 1.345 0.354 0.468 0.800 0.600 CB 0.753 Z: 9 3.185 1.543 0.147 0.726 0.875 0.375 CB 0.593 6 1.596 1.305 -0.094 0.401 0.800 0.400 CB 0.838 ? Z: 8 3.155 1.292 0.357 0.424 0.857 0.571 N 0.858 Z: 6 4.057 1.487 0.388 0.571 1.000 0.800 N 0.821 Z: 8 3.541 2.000 -0.220 0.394 0.714 0.429 O 1.343 5 residues pruned to eliminate duplicates Z: 6 3.851 1.734 -0.055 0.580 0.800 0.400 CB 1.216 Z: 6 2.635 1.282 0.641 0.450 0.600 0.600 N 0.983 Z: 8 5.365 1.832 0.442 0.258 0.714 0.143 O 1.417 Z: 8 2.811 1.598 0.316 0.210 0.714 0.429 CB 0.996 6 0.613 1.040 0.758 0.300 0.800 0.400 C 0.234 ? 8 1.698 1.377 0.551 0.218 0.571 0.429 N 0.733 ? 6 1.378 1.780 0.142 0.208 0.600 0.200 CB 0.714 ? Z: 7 3.061 1.498 1.077 0.232 0.667 0.500 N 0.823 6 1.600 1.368 1.242 0.410 1.000 0.400 CB 0.256 ? Z: 9 3.246 2.119 -0.189 0.483 0.625 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 9 3.261 1.299 0.263 0.398 0.875 0.250 CB 0.894 Z: 7 2.614 1.446 0.708 0.294 0.667 0.500 N 0.817 7 1.612 1.559 0.111 0.246 0.833 0.500 CB 0.611 ? Z: 8 2.648 1.133 0.138 0.677 0.857 0.714 CB 0.770 Z: 11 6.481 1.803 0.041 0.479 0.800 0.600 CB 1.394 7 1.581 1.402 0.448 0.389 0.500 0.333 CB 0.715 ? Z: 6 2.019 1.503 0.784 0.306 0.400 0.400 O 1.045 Z: 9 2.674 1.300 0.322 0.278 0.750 0.375 CB 0.943 Z: 6 2.453 1.871 0.420 0.100 0.800 0.400 O 0.860 Using tripeptides from previous cycle as seeds 6 1.815 1.012 0.255 0.384 1.000 0.800 N 0.722 ? Z: 6 2.289 1.235 0.183 0.318 1.000 0.600 O 0.857 Z: 7 15.059 2.250 0.684 0.756 0.833 0.667 CB 1.550 9 residues pruned to eliminate duplicates Z: 8 12.459 2.102 0.661 0.824 0.857 0.857 CB 1.188 8 residues pruned to eliminate duplicates Z: 6 16.162 2.043 0.892 0.796 1.000 0.800 CB 1.443 8 residues pruned to eliminate duplicates Z: 7 13.697 1.942 0.813 0.773 1.000 0.333 CB 1.248 6 residues pruned to eliminate duplicates Z: 7 13.587 1.945 0.715 0.829 1.000 0.667 CB 1.250 7 residues pruned to eliminate duplicates Z: 8 4.453 1.986 0.094 0.260 0.857 0.429 O 1.189 8 residues pruned to eliminate duplicates Z: 12 19.075 1.926 0.435 0.880 1.000 0.727 O 1.509 12 residues pruned to eliminate duplicates Z: 10 11.225 2.073 0.190 0.495 1.000 0.444 CB 1.524 10 residues pruned to eliminate duplicates Z: 9 7.563 2.194 -0.189 0.525 0.875 0.750 CB 1.676 9 residues pruned to eliminate duplicates Z: 8 14.344 2.288 0.208 0.720 0.857 0.571 O 1.876 8 residues pruned to eliminate duplicates Z: 11 15.419 2.143 0.237 0.740 0.900 0.600 CB 1.648 11 residues pruned to eliminate duplicates Z: 12 20.238 2.186 0.416 0.741 1.000 0.545 CB 1.588 12 residues pruned to eliminate duplicates Z: 11 21.255 2.133 0.445 0.839 1.000 0.700 CB 1.630 11 residues pruned to eliminate duplicates Z: 11 24.210 2.134 0.544 0.891 1.000 0.900 CB 1.669 12 residues pruned to eliminate duplicates Z: 12 24.123 2.162 0.481 0.858 1.000 0.818 CB 1.672 12 residues pruned to eliminate duplicates Z: 7 9.072 1.960 1.074 0.445 0.667 0.167 CB 1.446 7 residues pruned to eliminate duplicates Z: 13 12.519 1.836 0.589 0.614 0.750 0.333 N 1.483 13 residues pruned to eliminate duplicates Z: 10 23.329 1.974 0.822 0.878 1.000 1.000 CB 1.569 10 residues pruned to eliminate duplicates Z: 8 4.209 1.883 -0.098 0.549 0.714 0.429 N 1.250 Z: 9 9.195 1.966 0.410 0.598 0.750 0.500 CB 1.424 8 residues pruned to eliminate duplicates Z: 6 7.397 2.354 -0.014 0.601 0.800 0.600 CB 1.618 6 residues pruned to eliminate duplicates Z: 11 6.550 1.959 0.029 0.406 0.800 0.400 CB 1.417 10 residues pruned to eliminate duplicates Z: 7 9.022 2.110 0.592 0.732 0.667 0.333 CB 1.335 12 residues pruned to eliminate duplicates Z: 8 10.121 2.002 0.386 0.727 0.714 0.429 N 1.573 7 residues pruned to eliminate duplicates Z: 8 9.464 1.867 0.473 0.729 0.857 0.429 N 1.234 8 residues pruned to eliminate duplicates Z: 12 10.410 1.930 0.532 0.516 0.818 0.636 CB 1.278 11 residues pruned to eliminate duplicates Z: 9 11.349 2.066 0.273 0.707 0.875 0.500 CB 1.444 9 residues pruned to eliminate duplicates Z: 9 6.487 2.315 0.044 0.442 0.625 0.375 CB 1.613 26 residues pruned to eliminate duplicates Z: 8 8.543 2.149 0.279 0.614 0.714 0.429 CB 1.475 8 residues pruned to eliminate duplicates Z: 12 16.901 2.341 0.151 0.695 0.909 0.727 CB 1.741 12 residues pruned to eliminate duplicates Z: 11 18.218 2.433 0.120 0.763 1.000 0.600 CB 1.674 12 residues pruned to eliminate duplicates Z: 12 21.651 2.187 0.422 0.835 1.000 0.818 CB 1.572 11 residues pruned to eliminate duplicates Z: 9 20.103 2.675 0.206 0.834 1.000 0.750 CB 1.651 10 residues pruned to eliminate duplicates Z: 12 18.477 2.326 0.231 0.889 0.909 0.818 CB 1.541 12 residues pruned to eliminate duplicates Z: 12 14.011 2.298 0.280 0.618 0.909 0.545 CB 1.413 12 residues pruned to eliminate duplicates Z: 11 19.112 2.525 0.271 0.854 0.900 0.800 CB 1.545 12 residues pruned to eliminate duplicates Z: 11 12.219 1.680 0.777 0.724 0.900 0.600 CB 1.175 9 residues pruned to eliminate duplicates Z: 11 14.034 1.669 0.695 0.797 1.000 0.700 CB 1.210 11 residues pruned to eliminate duplicates Z: 9 9.117 1.409 0.734 0.740 1.000 0.500 O 1.064 9 residues pruned to eliminate duplicates Z: 8 6.954 1.769 0.310 0.503 0.857 0.571 CB 1.319 8 residues pruned to eliminate duplicates Z: 7 6.626 1.924 0.086 0.496 1.000 0.333 CB 1.300 7 residues pruned to eliminate duplicates Z: 8 6.892 1.770 0.471 0.563 1.000 0.571 N 0.941 8 residues pruned to eliminate duplicates Z: 7 9.765 2.099 0.307 0.600 0.833 0.500 CB 1.585 7 residues pruned to eliminate duplicates Z: 9 10.192 1.762 0.803 0.671 1.000 0.625 CB 0.969 9 residues pruned to eliminate duplicates Z: 7 6.698 1.896 0.948 0.617 0.500 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 12 9.572 1.709 0.304 0.571 0.909 0.545 CB 1.331 Z: 13 15.335 1.812 0.375 0.811 1.000 0.750 O 1.355 12 residues pruned to eliminate duplicates Z: 6 10.977 2.237 0.090 0.802 1.000 1.000 CB 1.547 6 residues pruned to eliminate duplicates Z: 9 10.603 1.989 0.270 0.631 0.875 0.500 CB 1.499 9 residues pruned to eliminate duplicates Z: 11 12.341 1.889 0.599 0.617 0.900 0.500 N 1.285 11 residues pruned to eliminate duplicates Z: 7 6.477 1.854 0.929 0.519 0.667 0.333 N 1.088 7 residues pruned to eliminate duplicates Z: 9 9.962 1.854 0.854 0.762 0.750 0.625 CB 1.083 9 residues pruned to eliminate duplicates Z: 8 12.675 1.976 0.637 0.762 0.857 0.571 CB 1.370 10 residues pruned to eliminate duplicates Z: 8 8.898 1.625 0.769 0.779 0.714 0.429 CB 1.280 Z: 11 6.779 1.487 0.764 0.754 0.800 0.500 CB 0.815 8 residues pruned to eliminate duplicates Z: 7 6.925 1.556 0.878 0.785 1.000 0.833 CB 0.753 9 residues pruned to eliminate duplicates Z: 6 3.839 1.483 0.770 0.801 1.000 0.600 CB 0.503 6 residues pruned to eliminate duplicates Z: 6 7.228 1.774 0.525 0.478 1.000 0.400 N 1.221 Z: 9 12.343 1.815 0.613 0.726 0.875 0.625 N 1.390 6 residues pruned to eliminate duplicates Z: 8 6.548 1.790 0.489 0.632 0.714 0.429 N 1.148 8 residues pruned to eliminate duplicates Z: 12 8.911 1.908 0.404 0.460 0.727 0.455 N 1.436 7 residues pruned to eliminate duplicates Z: 10 11.025 1.710 0.743 0.636 0.778 0.778 N 1.396 15 residues pruned to eliminate duplicates Z: 7 8.387 1.753 0.495 0.875 0.833 0.667 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 5.742 1.877 0.263 0.827 0.800 0.800 N 1.020 6 residues pruned to eliminate duplicates Z: 10 2.552 1.719 0.210 0.160 0.667 0.333 CB 0.929 Z: 6 5.118 1.394 0.464 0.730 1.000 0.400 CB 0.911 5 residues pruned to eliminate duplicates Z: 9 3.004 1.451 0.155 0.792 0.875 0.750 CB 0.560 9 residues pruned to eliminate duplicates 6 1.807 1.460 -0.060 0.569 0.600 0.600 CB 0.917 ? Z: 7 2.497 1.464 -0.146 0.399 0.833 0.167 CB 1.088 156 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 7 D: 6 E: 8 F: 9 G: 7 H: 9 I: 7 J: 13 K: 13 L: 10 M: 11 N: 11 O: 9 P: 10 Q: 11 CC for partial structure against native data = 12.74 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.585, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.716, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.710, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.705, Connect. = 0.686 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.689 for dens.mod. cycle 8 = 0.300, Contrast = 0.695, Connect. = 0.691 for dens.mod. cycle 9 = 0.300, Contrast = 0.692, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1570 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 315 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.413 2.227 -0.071 0.838 1.000 1.000 CB 1.683 B: 8 6.700 2.194 0.605 0.562 0.714 0.571 CB 0.948 C: 10 13.868 2.110 0.299 0.765 0.889 0.556 CB 1.500 D: 11 7.963 2.315 0.033 0.831 1.000 0.900 CB 0.792 E: 11 17.285 2.215 0.277 0.839 1.000 0.800 CB 1.443 8 residues pruned to eliminate duplicates F: 8 3.843 1.912 -0.188 0.882 1.000 0.714 CB 0.677 G: 12 13.118 2.061 0.227 0.848 1.000 0.727 CB 1.160 10 residues pruned to eliminate duplicates H: 9 10.799 2.397 -0.082 0.852 1.000 0.625 CB 1.282 11 residues pruned to eliminate duplicates I: 8 5.188 1.921 0.103 0.504 0.857 0.429 CB 1.074 J: 6 7.117 1.975 0.306 0.321 1.000 0.800 CB 1.504 K: 7 8.613 2.032 0.217 0.678 1.000 0.833 CB 1.207 L: 6 6.327 1.951 0.454 0.732 1.000 0.800 CB 0.809 M: 6 14.019 2.208 0.306 0.681 1.000 0.600 CB 1.841 N: 13 17.798 2.109 0.419 0.860 1.000 0.750 CB 1.262 11 residues pruned to eliminate duplicates O: 6 3.514 2.236 0.183 0.733 0.800 0.800 CB 0.602 P: 6 3.764 1.931 0.466 0.202 0.600 0.200 N 1.412 Q: 8 6.189 1.677 0.264 0.843 1.000 0.714 CB 0.822 8 residues pruned to eliminate duplicates R: 9 8.817 1.727 0.727 0.721 0.750 0.500 CB 1.142 6 1.990 1.276 0.008 0.389 0.800 0.400 N 0.974 ? S: 9 4.511 1.899 -0.020 0.648 0.750 0.375 CB 0.995 9 residues pruned to eliminate duplicates T: 7 6.034 1.886 0.014 0.647 0.833 0.833 CB 1.348 7 residues pruned to eliminate duplicates U: 7 3.970 1.940 0.137 0.754 0.667 0.500 CB 0.878 V: 8 4.581 1.959 0.422 0.200 0.714 0.286 CB 1.243 W: 7 5.289 1.825 -0.172 0.600 1.000 0.667 CB 1.300 X: 11 17.704 2.296 0.109 0.883 1.000 0.800 CB 1.590 13 residues pruned to eliminate duplicates Y: 12 13.598 2.132 0.445 0.887 0.909 0.636 CB 1.055 13 residues pruned to eliminate duplicates Z: 8 5.535 1.795 0.679 0.210 0.714 0.429 C 1.369 Z: 9 12.558 1.940 0.348 0.867 1.000 0.875 O 1.242 6 residues pruned to eliminate duplicates Z: 6 9.870 1.553 1.043 0.837 1.000 0.800 N 1.041 6 1.325 1.212 0.596 0.383 0.600 0.400 CB 0.578 ? Z: 9 7.198 1.718 0.328 0.875 0.875 0.625 CB 0.927 Z: 6 3.070 2.106 -0.073 0.372 0.800 0.600 CB 1.008 Z: 7 2.437 1.916 0.049 0.247 0.500 0.333 CB 1.326 Z: 6 5.457 1.716 -0.008 0.859 1.000 0.800 CB 1.054 Z: 9 10.816 1.754 0.289 0.845 1.000 0.625 CB 1.258 Z: 6 2.683 1.507 0.522 0.358 0.600 0.600 CB 1.017 6 1.967 1.509 0.442 0.373 0.600 0.400 CB 0.772 ? Z: 11 13.651 2.001 0.785 0.787 0.900 0.500 CB 1.044 9 residues pruned to eliminate duplicates Z: 11 16.031 2.339 0.307 0.926 1.000 0.900 CB 1.163 21 residues pruned to eliminate duplicates 9 1.630 1.585 0.639 0.186 0.625 0.250 CB 0.517 ? Z: 9 5.887 1.608 0.437 0.696 0.750 0.375 CB 1.004 Z: 6 2.976 1.656 0.093 0.765 0.800 0.400 CB 0.726 Z: 10 5.209 1.791 0.282 0.393 0.778 0.444 CB 1.089 Z: 6 3.820 1.683 0.488 0.350 0.600 0.600 O 1.337 Z: 7 9.311 2.157 0.433 0.750 0.833 0.833 CB 1.181 7 residues pruned to eliminate duplicates Z: 7 5.137 1.907 0.627 0.322 0.667 0.167 N 1.233 7 residues pruned to eliminate duplicates Z: 11 5.317 1.528 0.481 0.452 0.600 0.500 CB 1.300 Z: 6 3.169 1.697 0.049 0.723 0.800 0.600 CB 0.814 Z: 7 6.106 1.420 0.929 0.395 1.000 0.500 CB 1.017 Z: 11 13.834 2.037 0.382 0.838 0.900 0.800 CB 1.291 12 residues pruned to eliminate duplicates Z: 9 5.477 1.501 0.570 0.765 1.000 0.750 CB 0.649 Z: 6 3.313 1.993 0.369 0.297 0.600 0.400 CB 1.136 Z: 8 4.164 1.583 -0.009 0.573 0.714 0.429 N 1.309 Z: 7 9.429 2.086 0.519 0.388 1.000 0.500 N 1.368 9 1.828 1.675 0.316 0.240 0.500 0.250 CB 0.792 ? Z: 9 9.801 1.761 0.499 0.576 1.000 0.500 CB 1.220 Z: 7 3.155 1.318 0.713 0.307 0.667 0.500 N 1.060 Z: 6 2.857 1.442 0.478 0.458 0.800 0.600 N 0.782 Z: 6 3.841 1.802 0.106 0.392 0.600 0.400 CB 1.611 Z: 6 3.530 1.500 0.299 0.411 1.000 0.800 CB 0.890 Z: 6 2.607 2.021 0.020 0.413 0.600 0.600 CB 1.031 Z: 11 8.726 2.029 0.244 0.417 0.800 0.600 N 1.491 6 residues pruned to eliminate duplicates Z: 7 2.301 1.354 0.119 0.338 0.833 0.333 N 0.888 Z: 11 4.348 1.520 0.284 0.535 0.800 0.500 CB 0.851 Z: 8 15.222 2.151 0.582 0.717 0.857 0.143 CB 1.620 7 residues pruned to eliminate duplicates Z: 8 2.858 1.577 0.128 0.333 0.714 0.429 C 1.020 6 1.986 1.681 0.187 0.445 0.800 0.400 CB 0.589 ? Z: 6 3.603 1.293 0.461 0.529 0.800 0.800 O 1.037 Z: 8 6.204 1.951 0.336 0.367 0.714 0.429 N 1.453 6 1.513 1.517 -0.097 0.294 0.600 0.400 CB 1.037 ? Z: 6 2.686 1.395 0.088 0.646 0.800 0.800 N 0.863 Using tripeptides from previous cycle as seeds Z: 6 3.350 1.271 0.251 0.628 1.000 0.600 CB 0.836 Z: 8 4.049 1.192 0.549 0.420 1.000 0.143 O 0.901 Z: 6 11.221 2.418 -0.143 0.823 1.000 0.800 CB 1.830 6 residues pruned to eliminate duplicates Z: 6 11.091 2.373 0.207 0.762 0.800 0.800 CB 1.715 6 residues pruned to eliminate duplicates Z: 10 9.330 2.102 0.124 0.566 0.889 0.444 CB 1.388 8 residues pruned to eliminate duplicates Z: 7 8.968 2.178 0.256 0.806 0.833 0.833 CB 1.230 7 residues pruned to eliminate duplicates Z: 9 6.125 1.993 0.420 0.607 0.750 0.500 CB 0.922 9 residues pruned to eliminate duplicates Z: 6 14.389 2.392 0.553 0.588 0.800 0.800 O 1.991 7 residues pruned to eliminate duplicates Z: 8 18.510 1.976 0.842 0.708 1.000 0.429 O 1.591 8 residues pruned to eliminate duplicates Z: 8 12.367 2.275 0.245 0.567 0.857 0.714 O 1.804 7 residues pruned to eliminate duplicates Z: 10 14.677 2.083 0.346 0.748 0.889 0.667 CB 1.573 10 residues pruned to eliminate duplicates Z: 10 16.900 2.183 0.237 0.813 1.000 0.556 CB 1.588 10 residues pruned to eliminate duplicates Z: 13 14.769 2.068 0.360 0.692 0.833 0.667 CB 1.527 13 residues pruned to eliminate duplicates Z: 11 12.823 1.760 0.579 0.665 0.900 0.500 CB 1.392 10 residues pruned to eliminate duplicates Z: 10 19.711 2.104 0.685 0.836 0.889 0.444 CB 1.561 10 residues pruned to eliminate duplicates Z: 8 16.583 2.103 1.022 0.747 0.714 0.143 CB 1.654 8 residues pruned to eliminate duplicates Z: 13 21.905 2.118 0.344 0.844 1.000 0.750 CB 1.653 13 residues pruned to eliminate duplicates Z: 9 5.814 2.104 -0.102 0.287 0.875 0.625 O 1.580 9 residues pruned to eliminate duplicates Z: 8 6.278 2.265 0.166 0.588 0.571 0.429 CB 1.445 8 residues pruned to eliminate duplicates Z: 8 7.816 2.371 0.019 0.407 0.714 0.429 N 1.886 8 residues pruned to eliminate duplicates Z: 8 10.770 2.234 0.268 0.454 0.857 0.429 O 1.757 11 residues pruned to eliminate duplicates Z: 8 14.373 2.166 0.348 0.849 0.857 0.714 CB 1.609 5 residues pruned to eliminate duplicates Z: 8 15.653 2.131 0.558 0.798 0.857 0.714 CB 1.602 8 residues pruned to eliminate duplicates Z: 8 9.846 2.078 0.611 0.666 0.571 0.429 N 1.669 8 residues pruned to eliminate duplicates Z: 11 10.666 2.111 0.235 0.589 0.800 0.700 CB 1.485 11 residues pruned to eliminate duplicates Z: 16 10.464 1.889 0.233 0.510 0.800 0.467 CB 1.436 16 residues pruned to eliminate duplicates Z: 12 8.588 1.839 0.546 0.252 0.818 0.455 N 1.480 Z: 12 19.637 2.305 0.351 0.811 0.909 0.818 CB 1.595 12 residues pruned to eliminate duplicates Z: 13 16.958 2.151 0.191 0.821 1.000 0.750 CB 1.447 13 residues pruned to eliminate duplicates Z: 10 22.443 2.595 0.230 0.836 1.000 0.889 CB 1.754 10 residues pruned to eliminate duplicates Z: 12 14.721 2.317 0.281 0.760 0.818 0.455 CB 1.451 12 residues pruned to eliminate duplicates Z: 10 16.265 2.537 0.129 0.791 0.889 0.556 CB 1.649 10 residues pruned to eliminate duplicates Z: 6 24.706 2.976 0.405 0.880 1.000 1.000 CB 1.915 6 residues pruned to eliminate duplicates Z: 7 13.307 2.546 0.609 0.559 0.833 0.667 CB 1.502 7 residues pruned to eliminate duplicates Z: 9 11.457 1.600 0.714 0.797 1.000 0.625 CB 1.139 8 residues pruned to eliminate duplicates Z: 9 7.693 1.514 0.549 0.752 0.875 0.625 CB 1.058 9 residues pruned to eliminate duplicates Z: 8 4.902 1.902 0.231 0.552 0.714 0.571 CB 1.052 8 residues pruned to eliminate duplicates Z: 11 6.781 1.714 0.163 0.521 0.800 0.400 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 8.195 1.762 0.564 0.421 0.900 0.500 N 1.134 11 residues pruned to eliminate duplicates Z: 9 9.756 1.896 0.582 0.549 0.875 0.500 CB 1.254 8 residues pruned to eliminate duplicates Z: 9 10.289 1.743 0.627 0.826 1.000 0.500 CB 0.967 10 residues pruned to eliminate duplicates Z: 10 7.418 1.667 0.419 0.691 0.778 0.778 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 4.937 1.758 0.347 0.294 0.700 0.400 CB 1.186 11 residues pruned to eliminate duplicates Z: 11 6.314 1.775 0.256 0.316 0.900 0.400 CB 1.219 11 residues pruned to eliminate duplicates Z: 6 5.978 2.194 -0.259 0.701 1.000 0.800 CB 1.368 6 residues pruned to eliminate duplicates Z: 9 10.602 1.951 0.124 0.727 1.000 0.750 CB 1.393 9 residues pruned to eliminate duplicates Z: 13 9.314 1.691 0.456 0.538 0.917 0.583 CB 1.148 14 residues pruned to eliminate duplicates Z: 9 12.316 1.984 0.337 0.840 0.875 0.750 CB 1.400 9 residues pruned to eliminate duplicates Z: 11 11.936 1.959 0.336 0.729 0.800 0.500 CB 1.468 9 residues pruned to eliminate duplicates Z: 10 17.606 1.939 0.551 0.875 1.000 0.889 CB 1.419 10 residues pruned to eliminate duplicates Z: 7 5.813 1.366 0.535 0.802 1.000 0.833 CB 0.869 7 residues pruned to eliminate duplicates Z: 6 7.405 1.811 0.217 0.600 1.000 0.600 N 1.367 Z: 6 7.286 1.598 0.217 0.779 1.000 0.400 O 1.310 6 residues pruned to eliminate duplicates Z: 9 9.992 1.656 0.652 0.809 1.000 0.875 CB 0.986 6 residues pruned to eliminate duplicates Z: 8 7.783 1.782 0.562 0.787 0.857 0.714 CB 0.958 8 residues pruned to eliminate duplicates Z: 8 8.178 1.816 0.434 0.760 0.857 0.714 CB 1.099 8 residues pruned to eliminate duplicates Z: 6 2.874 1.757 0.112 0.350 0.800 0.600 CB 0.967 6 residues pruned to eliminate duplicates Z: 6 2.014 1.909 -0.061 0.284 0.600 0.200 CB 1.068 6 residues pruned to eliminate duplicates Z: 10 9.847 1.834 0.668 0.636 0.667 0.556 O 1.418 9 residues pruned to eliminate duplicates Z: 9 13.360 1.940 0.536 0.857 0.875 0.875 CB 1.335 18 residues pruned to eliminate duplicates Z: 8 13.117 2.039 0.424 0.828 0.857 0.857 CB 1.499 8 residues pruned to eliminate duplicates Z: 9 12.980 2.043 0.598 0.719 0.750 0.750 N 1.538 9 residues pruned to eliminate duplicates Z: 8 15.372 1.982 0.809 0.758 0.857 0.857 N 1.503 10 residues pruned to eliminate duplicates Z: 9 15.252 1.930 0.620 0.819 0.875 0.750 N 1.494 8 residues pruned to eliminate duplicates Z: 9 13.941 1.907 0.515 0.831 0.875 0.875 O 1.465 9 residues pruned to eliminate duplicates Z: 12 7.409 1.644 0.534 0.549 0.818 0.636 N 1.032 12 residues pruned to eliminate duplicates Z: 14 5.488 1.700 0.512 0.361 0.769 0.154 CB 0.894 Z: 6 4.436 1.564 0.643 0.650 0.800 0.400 CB 0.839 124 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 6 E: 9 F: 12 G: 11 H: 11 I: 10 J: 12 K: 9 L: 8 M: 7 N: 8 CC for partial structure against native data = 12.51 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.615, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.716, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.745, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.730, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.720, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.712, Connect. = 0.681 for dens.mod. cycle 6 = 0.300, Contrast = 0.705, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.698, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.693, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.688, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1614 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 320 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 19.592 2.085 0.504 0.865 1.000 0.875 CB 1.618 B: 11 18.019 2.136 0.477 0.727 0.900 0.400 O 1.635 C: 6 9.802 1.912 0.217 0.826 1.000 1.000 CB 1.421 D: 7 7.476 2.378 -0.053 0.632 0.833 0.500 CB 1.437 E: 7 10.400 2.151 0.487 0.839 0.833 0.833 CB 1.189 6 residues pruned to eliminate duplicates F: 7 3.765 1.970 0.190 0.709 0.667 0.667 CB 0.813 G: 10 10.785 1.893 0.304 0.855 1.000 0.889 CB 1.075 9 residues pruned to eliminate duplicates H: 7 4.227 1.887 0.078 0.674 0.500 0.500 CB 1.445 I: 7 6.713 1.891 0.500 0.824 0.833 0.667 CB 0.876 J: 6 6.738 1.997 0.073 0.731 0.800 0.800 CB 1.429 K: 13 17.766 2.037 0.575 0.846 0.917 0.833 CB 1.296 7 residues pruned to eliminate duplicates L: 8 12.309 2.111 0.068 0.866 1.000 1.000 CB 1.510 8 residues pruned to eliminate duplicates M: 6 3.204 1.523 0.985 0.288 0.600 0.400 N 1.003 N: 7 13.007 2.449 0.357 0.747 0.833 0.333 CB 1.538 O: 10 17.054 2.177 0.416 0.733 0.889 0.667 CB 1.683 19 residues pruned to eliminate duplicates P: 10 7.098 2.048 0.526 0.736 0.556 0.556 CB 1.103 Q: 7 8.477 2.015 0.557 0.282 0.833 0.500 N 1.693 R: 13 11.868 1.882 0.254 0.804 1.000 0.833 CB 1.113 13 residues pruned to eliminate duplicates S: 6 2.998 1.168 0.533 0.757 1.000 0.600 CB 0.595 T: 6 8.431 1.901 0.306 0.816 1.000 0.800 CB 1.155 U: 6 8.495 2.231 -0.234 0.806 1.000 0.800 CB 1.701 5 residues pruned to eliminate duplicates V: 6 6.933 1.791 0.576 0.755 0.800 0.600 N 1.094 W: 6 5.783 1.938 0.529 0.704 0.800 0.600 CB 0.906 X: 11 14.444 2.095 0.552 0.825 0.700 0.400 CB 1.515 9 residues pruned to eliminate duplicates Y: 12 12.093 1.966 0.339 0.793 1.000 0.818 CB 1.071 Z: 9 6.751 1.867 0.373 0.700 0.875 0.625 CB 0.886 7 residues pruned to eliminate duplicates Z: 6 15.282 2.162 0.478 0.703 1.000 0.800 O 1.777 6 residues pruned to eliminate duplicates Z: 8 2.712 1.543 0.607 0.398 0.571 0.429 CB 0.806 Z: 6 3.972 1.824 0.277 0.197 1.000 0.200 CB 1.094 Z: 6 5.565 2.047 0.102 0.737 1.000 0.400 CB 0.892 Z: 6 7.768 2.039 0.171 0.646 1.000 0.600 CB 1.269 6 residues pruned to eliminate duplicates Z: 7 7.302 1.843 0.968 0.534 0.667 0.667 CB 1.192 Z: 8 10.064 1.935 0.226 0.870 1.000 0.857 CB 1.170 Z: 6 2.957 1.607 0.620 0.378 0.600 0.400 CB 0.964 Z: 9 6.210 1.931 0.346 0.324 0.875 0.500 CB 1.171 Z: 7 9.528 1.823 0.589 0.829 0.833 0.667 N 1.212 5 residues pruned to eliminate duplicates Z: 7 3.984 1.565 0.137 0.413 0.833 0.667 N 1.201 Z: 6 3.576 1.364 0.324 0.665 0.800 0.400 CB 0.950 Z: 8 5.529 2.048 0.356 0.165 0.714 0.429 CB 1.585 Z: 8 9.118 1.882 0.280 0.822 0.857 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 6 3.192 1.912 0.257 0.580 1.000 0.600 N 0.550 Z: 7 2.829 1.636 0.537 0.266 0.500 0.167 O 1.198 Z: 6 6.537 1.613 0.273 0.850 1.000 1.000 O 1.055 Z: 8 14.184 2.121 0.552 0.467 1.000 0.571 N 1.685 8 residues pruned to eliminate duplicates Z: 9 12.123 1.897 0.551 0.852 0.875 0.875 N 1.231 14 residues pruned to eliminate duplicates Z: 10 2.838 1.420 0.266 0.289 0.667 0.444 CB 1.000 Z: 8 7.372 1.852 0.863 0.725 0.714 0.571 CB 0.923 Z: 6 3.193 2.037 0.671 0.100 0.600 0.200 CB 1.165 Z: 6 3.945 1.368 1.126 0.300 1.000 0.400 N 0.759 Z: 6 2.644 1.683 0.425 0.282 0.800 0.600 CB 0.789 Z: 8 16.925 2.098 0.304 0.907 1.000 1.000 O 1.662 8 residues pruned to eliminate duplicates Z: 6 2.779 1.940 0.692 0.252 0.800 0.400 CB 0.630 Z: 13 20.215 2.079 0.406 0.761 1.000 0.667 O 1.584 13 residues pruned to eliminate duplicates Z: 9 10.392 2.296 0.044 0.826 1.000 0.875 CB 1.156 9 residues pruned to eliminate duplicates Z: 11 8.345 1.719 0.393 0.785 0.800 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 7 2.410 1.773 -0.024 0.146 0.667 0.333 CB 1.319 Z: 9 3.394 1.646 0.083 0.364 0.750 0.375 N 1.040 16 residues pruned to eliminate duplicates Z: 6 4.909 1.309 1.003 0.465 0.800 0.400 N 1.084 Z: 6 2.378 1.576 0.349 0.326 0.600 0.600 N 1.009 Z: 7 3.285 1.795 0.209 0.414 0.833 0.833 CB 0.812 7 residues pruned to eliminate duplicates Z: 11 4.314 1.706 0.071 0.303 0.800 0.400 O 1.162 Z: 7 3.270 1.571 0.981 0.243 0.500 0.333 N 1.156 Z: 6 4.522 2.053 0.709 0.235 0.600 0.400 CB 1.306 7 residues pruned to eliminate duplicates Z: 7 10.545 2.240 0.573 0.871 1.000 1.000 CB 0.891 Z: 6 5.495 1.541 0.277 0.541 1.000 0.600 CB 1.200 Z: 9 6.687 1.980 0.427 0.839 0.875 0.875 CB 0.714 Z: 8 5.365 2.111 0.089 0.553 1.000 0.714 CB 0.837 Z: 8 2.199 1.358 0.181 0.383 0.714 0.571 N 0.821 Z: 9 4.923 1.895 0.766 0.250 0.750 0.375 CB 0.925 7 1.979 1.578 -0.101 0.263 0.667 0.500 CB 1.119 ? 7 1.640 1.229 0.235 0.248 0.667 0.500 N 0.884 ? Z: 6 2.205 0.986 0.529 0.499 1.000 0.600 N 0.654 Z: 6 2.866 1.403 0.222 0.309 0.800 0.400 CA 1.155 Z: 8 2.928 1.332 0.580 0.209 0.714 0.429 CB 1.039 Using tripeptides from previous cycle as seeds Z: 7 2.719 1.510 0.041 0.393 0.667 0.167 N 1.186 3 residues pruned to eliminate duplicates 6 1.583 1.574 0.452 0.143 0.400 0.400 CB 1.204 ? Z: 9 11.854 2.026 0.264 0.659 0.875 0.625 O 1.614 7 residues pruned to eliminate duplicates Z: 6 15.945 2.295 0.369 0.881 1.000 1.000 N 1.644 6 residues pruned to eliminate duplicates Z: 6 7.881 2.181 0.153 0.570 1.000 0.400 N 1.310 6 residues pruned to eliminate duplicates Z: 9 5.746 2.041 -0.030 0.416 0.750 0.625 O 1.494 9 residues pruned to eliminate duplicates Z: 8 11.355 2.025 0.174 0.722 1.000 0.714 N 1.477 8 residues pruned to eliminate duplicates Z: 7 10.879 2.087 0.217 0.836 1.000 1.000 CB 1.309 7 residues pruned to eliminate duplicates Z: 10 15.517 2.235 0.301 0.641 0.889 0.333 O 1.753 10 residues pruned to eliminate duplicates Z: 10 14.574 1.937 0.759 0.626 0.889 0.444 CB 1.424 10 residues pruned to eliminate duplicates Z: 9 13.041 2.047 0.589 0.566 0.875 0.375 N 1.519 9 residues pruned to eliminate duplicates Z: 9 16.344 2.241 0.501 0.753 0.750 0.500 O 1.828 9 residues pruned to eliminate duplicates Z: 11 17.141 2.016 0.634 0.633 0.900 0.400 CB 1.614 11 residues pruned to eliminate duplicates Z: 10 18.266 2.170 0.389 0.853 0.889 0.889 O 1.679 10 residues pruned to eliminate duplicates Z: 11 10.278 2.050 0.321 0.544 0.800 0.500 CB 1.438 11 residues pruned to eliminate duplicates Z: 12 9.597 1.861 0.247 0.404 0.818 0.364 CA 1.687 12 residues pruned to eliminate duplicates Z: 10 17.686 2.142 0.677 0.664 0.889 0.556 CB 1.587 10 residues pruned to eliminate duplicates Z: 7 6.897 2.013 0.061 0.652 0.833 0.500 CB 1.374 7 residues pruned to eliminate duplicates Z: 9 8.399 2.149 -0.015 0.540 0.750 0.250 O 1.799 Z: 9 9.301 1.939 0.517 0.515 0.750 0.500 O 1.468 9 residues pruned to eliminate duplicates Z: 8 11.999 2.061 0.417 0.588 0.857 0.143 CB 1.664 7 residues pruned to eliminate duplicates Z: 7 7.090 2.249 0.239 0.433 0.667 0.500 O 1.670 7 residues pruned to eliminate duplicates Z: 8 10.291 2.170 -0.022 0.678 0.857 0.286 O 1.816 10 residues pruned to eliminate duplicates Z: 6 9.346 2.077 0.342 0.710 0.800 0.600 O 1.550 6 residues pruned to eliminate duplicates Z: 9 9.023 2.106 0.125 0.650 0.750 0.500 CB 1.562 8 residues pruned to eliminate duplicates Z: 6 11.253 2.236 0.329 0.663 0.800 0.600 CB 1.821 6 residues pruned to eliminate duplicates Z: 12 18.646 2.238 0.471 0.709 0.909 0.727 CB 1.554 27 residues pruned to eliminate duplicates Z: 13 12.519 2.122 0.318 0.675 0.833 0.500 CB 1.320 29 residues pruned to eliminate duplicates Z: 11 15.370 2.330 0.162 0.870 0.900 0.900 CB 1.456 11 residues pruned to eliminate duplicates Z: 13 17.056 2.278 0.342 0.734 0.833 0.750 CB 1.566 13 residues pruned to eliminate duplicates Z: 12 21.930 2.333 0.395 0.834 0.909 0.818 CB 1.676 13 residues pruned to eliminate duplicates Z: 9 11.447 2.477 0.064 0.783 0.750 0.625 CB 1.596 9 residues pruned to eliminate duplicates Z: 12 22.101 2.321 0.650 0.751 0.818 0.545 CB 1.699 12 residues pruned to eliminate duplicates Z: 11 14.342 2.043 0.455 0.776 0.800 0.700 CB 1.496 11 residues pruned to eliminate duplicates Z: 12 20.479 2.350 0.513 0.761 0.909 0.818 CB 1.515 12 residues pruned to eliminate duplicates Z: 8 9.938 1.764 0.340 0.653 1.000 0.571 CB 1.378 8 residues pruned to eliminate duplicates Z: 8 8.480 1.995 0.383 0.466 0.857 0.429 CB 1.404 6 residues pruned to eliminate duplicates Z: 9 7.751 1.827 0.369 0.734 1.000 0.625 CB 0.888 9 residues pruned to eliminate duplicates Z: 8 7.836 1.979 0.205 0.625 0.857 0.571 CB 1.288 5 residues pruned to eliminate duplicates Z: 8 6.598 1.814 0.842 0.722 0.571 0.429 CB 1.069 8 residues pruned to eliminate duplicates Z: 10 8.075 1.912 0.700 0.552 0.778 0.778 CB 1.012 16 residues pruned to eliminate duplicates Z: 7 17.856 2.058 0.872 0.774 1.000 0.500 CB 1.485 8 residues pruned to eliminate duplicates Z: 10 16.851 1.695 0.936 0.819 1.000 0.778 CB 1.298 11 residues pruned to eliminate duplicates Z: 7 13.559 2.220 0.340 0.782 1.000 0.667 CB 1.451 7 residues pruned to eliminate duplicates Z: 9 17.370 2.103 0.306 0.882 1.000 0.750 O 1.618 9 residues pruned to eliminate duplicates Z: 8 6.295 1.903 0.225 0.424 0.857 0.714 N 1.288 8 residues pruned to eliminate duplicates Z: 11 14.589 2.098 0.328 0.800 0.900 0.900 CB 1.415 11 residues pruned to eliminate duplicates Z: 9 19.053 2.132 0.407 0.870 1.000 1.000 CB 1.639 10 residues pruned to eliminate duplicates Z: 9 22.392 2.163 0.617 0.884 1.000 0.875 CB 1.635 9 residues pruned to eliminate duplicates Z: 10 19.395 2.127 0.482 0.875 1.000 1.000 CB 1.491 10 residues pruned to eliminate duplicates Z: 11 19.783 1.976 0.452 0.851 1.000 0.700 CB 1.614 11 residues pruned to eliminate duplicates Z: 8 8.044 1.962 0.344 0.478 0.857 0.429 CB 1.376 8 residues pruned to eliminate duplicates Z: 6 4.663 1.752 0.000 0.568 0.800 0.400 N 1.394 Z: 9 6.240 1.721 0.270 0.538 0.750 0.625 O 1.296 6 residues pruned to eliminate duplicates Z: 9 10.818 1.732 0.216 0.857 1.000 1.000 CB 1.338 9 residues pruned to eliminate duplicates Z: 9 10.216 1.695 0.311 0.806 1.000 0.750 CB 1.244 9 residues pruned to eliminate duplicates Z: 7 5.985 1.953 0.321 0.730 0.667 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 6.639 1.881 0.597 0.730 0.800 0.600 CB 1.005 6 residues pruned to eliminate duplicates Z: 7 8.032 1.720 0.645 0.870 1.000 1.000 CB 0.846 7 residues pruned to eliminate duplicates Z: 12 9.239 1.789 0.587 0.568 0.727 0.455 CB 1.263 9 residues pruned to eliminate duplicates Z: 9 16.663 1.946 0.655 0.884 1.000 0.750 CB 1.321 12 residues pruned to eliminate duplicates Z: 8 17.475 2.047 0.642 0.827 1.000 0.714 N 1.481 9 residues pruned to eliminate duplicates Z: 8 11.678 1.890 0.640 0.777 0.857 0.857 N 1.301 8 residues pruned to eliminate duplicates Z: 8 16.400 2.036 0.609 0.827 1.000 0.429 N 1.426 8 residues pruned to eliminate duplicates Z: 8 2.976 1.514 0.293 0.517 0.714 0.571 CB 0.791 115 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 8 E: 8 F: 9 G: 13 H: 9 I: 12 J: 10 K: 10 L: 9 M: 8 CC for partial structure against native data = 11.92 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.609, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.715, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.740, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.727, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.717, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.709, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.687 for dens.mod. cycle 7 = 0.300, Contrast = 0.695, Connect. = 0.689 for dens.mod. cycle 8 = 0.300, Contrast = 0.689, Connect. = 0.691 for dens.mod. cycle 9 = 0.300, Contrast = 0.685, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1554 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.665 2.091 0.358 0.750 0.857 0.714 CB 1.325 B: 9 19.157 2.476 0.451 0.824 1.000 0.750 CB 1.424 C: 8 20.608 2.326 0.851 0.840 0.857 0.714 CB 1.575 D: 6 3.145 1.819 0.246 0.670 0.400 0.400 O 1.326 E: 13 19.343 2.063 0.283 0.873 1.000 0.833 CB 1.536 F: 13 21.388 2.192 0.534 0.857 1.000 0.750 CB 1.353 9 residues pruned to eliminate duplicates G: 11 27.469 2.497 0.403 0.824 1.000 0.800 CB 1.873 11 residues pruned to eliminate duplicates H: 8 6.298 1.781 0.033 0.757 0.857 0.714 CB 1.201 I: 12 22.359 2.240 0.357 0.853 1.000 0.818 CB 1.638 13 residues pruned to eliminate duplicates J: 7 4.020 1.798 0.106 0.349 0.667 0.500 N 1.458 K: 9 5.035 1.669 0.876 0.262 0.625 0.250 CB 1.193 L: 9 5.146 1.936 0.466 0.717 0.875 0.750 CB 0.602 M: 8 4.361 1.626 0.770 0.239 0.714 0.143 CB 1.085 N: 15 15.132 1.946 0.160 0.817 1.000 0.857 CB 1.360 15 residues pruned to eliminate duplicates O: 14 18.184 1.990 0.289 0.802 1.000 0.769 CB 1.510 13 residues pruned to eliminate duplicates P: 11 6.593 2.101 0.180 0.793 0.800 0.600 CB 0.813 Q: 8 9.919 1.878 0.420 0.716 1.000 0.714 CB 1.156 7 residues pruned to eliminate duplicates R: 8 6.446 2.039 0.175 0.856 1.000 1.000 CB 0.750 9 residues pruned to eliminate duplicates S: 6 4.145 1.337 0.763 0.409 0.800 0.800 CA 1.082 T: 8 15.171 2.139 0.576 0.656 0.857 0.714 O 1.717 7 residues pruned to eliminate duplicates U: 9 17.244 2.515 0.280 0.895 1.000 0.875 CB 1.358 9 residues pruned to eliminate duplicates V: 7 5.881 1.811 0.251 0.708 0.833 0.667 O 1.052 6 residues pruned to eliminate duplicates W: 12 25.776 2.400 0.389 0.789 1.000 0.909 CB 1.808 12 residues pruned to eliminate duplicates X: 6 7.816 2.224 0.029 0.836 0.800 0.800 CB 1.430 Y: 6 4.723 2.041 -0.089 0.392 0.800 0.400 O 1.592 Z: 6 5.932 1.871 0.424 0.426 1.000 0.600 N 1.076 Z: 7 8.454 1.678 0.302 0.764 1.000 0.333 CB 1.249 Z: 8 10.497 1.843 0.885 0.829 0.857 0.571 N 1.003 9 residues pruned to eliminate duplicates Z: 10 24.206 2.069 0.678 0.870 1.000 1.000 N 1.696 10 residues pruned to eliminate duplicates Z: 7 4.584 1.805 0.325 0.649 0.833 0.667 O 0.817 Z: 6 8.823 1.805 0.800 0.844 1.000 1.000 CB 0.903 Z: 9 19.793 2.073 0.749 0.876 0.875 0.750 CB 1.603 9 residues pruned to eliminate duplicates Z: 6 8.742 2.356 0.392 0.813 0.600 0.400 CB 1.513 6 residues pruned to eliminate duplicates Z: 11 6.244 1.724 0.227 0.455 0.800 0.400 CB 1.222 8 residues pruned to eliminate duplicates Z: 7 3.901 1.879 0.354 0.771 0.667 0.500 CB 0.739 Z: 10 6.068 1.851 0.453 0.469 0.667 0.333 CB 1.165 Z: 8 4.407 1.714 0.428 0.347 0.714 0.286 CB 1.125 Z: 9 8.338 1.843 0.632 0.850 0.875 0.625 CB 0.829 Z: 6 2.679 1.531 0.705 0.350 0.400 0.400 O 1.350 Z: 6 6.183 1.848 0.379 0.803 0.800 0.600 O 1.041 6 residues pruned to eliminate duplicates Z: 7 2.992 1.641 0.407 0.263 0.667 0.333 N 1.040 Z: 8 4.433 1.905 0.257 0.400 0.714 0.429 CB 1.089 8 residues pruned to eliminate duplicates Z: 14 10.907 1.772 0.860 0.428 0.692 0.462 CB 1.429 14 residues pruned to eliminate duplicates Z: 8 6.845 2.052 0.245 0.868 1.000 0.857 CB 0.740 8 residues pruned to eliminate duplicates Z: 7 2.840 1.441 0.807 0.375 0.500 0.333 CB 1.018 Z: 8 10.476 1.896 0.259 0.845 1.000 0.857 O 1.234 Z: 8 10.995 1.929 0.556 0.846 0.857 0.714 N 1.200 16 residues pruned to eliminate duplicates Z: 7 2.642 1.464 0.758 0.287 0.500 0.500 N 1.064 Z: 6 2.001 1.404 0.769 0.287 0.600 0.400 CB 0.763 Z: 6 4.760 1.685 0.570 0.443 0.800 0.400 N 1.067 Z: 8 17.167 2.069 0.337 0.839 1.000 1.000 CB 1.752 7 residues pruned to eliminate duplicates Z: 8 5.102 1.467 0.411 0.712 0.857 0.571 CB 0.897 Z: 7 2.823 2.099 -0.093 0.737 1.000 1.000 CB 0.489 Z: 6 5.698 1.701 0.967 0.430 0.800 0.400 N 1.024 Z: 6 2.737 0.985 0.591 0.613 1.000 0.600 N 0.702 Z: 8 2.606 1.388 0.890 0.211 0.571 0.143 O 0.924 Z: 9 8.690 2.015 0.404 0.402 0.875 0.500 N 1.376 9 residues pruned to eliminate duplicates Z: 6 3.397 1.361 0.444 0.287 1.000 0.400 N 0.982 Z: 9 3.023 1.523 0.680 0.273 0.625 0.125 N 0.864 Z: 9 5.989 1.874 0.549 0.402 0.625 0.250 N 1.294 9 residues pruned to eliminate duplicates Z: 9 5.661 1.639 0.224 0.301 0.875 0.500 N 1.423 Z: 9 2.290 1.321 0.057 0.317 0.875 0.250 CB 0.810 Z: 7 2.432 1.573 0.384 0.249 0.667 0.500 CB 0.913 Z: 10 6.789 1.648 0.300 0.486 0.889 0.222 N 1.205 6 residues pruned to eliminate duplicates Z: 7 7.903 1.731 0.668 0.583 0.833 0.500 N 1.238 6 1.418 1.224 0.423 0.100 0.600 0.400 O 1.011 ? Z: 9 21.634 2.299 0.917 0.642 1.000 0.875 CB 1.520 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.876 1.457 0.643 0.692 1.000 0.600 N 1.077 Z: 6 5.986 1.317 0.745 0.763 1.000 0.600 CA 0.922 6 residues pruned to eliminate duplicates Z: 7 2.059 1.537 -0.135 0.465 0.667 0.500 CB 0.983 Z: 7 10.658 2.373 0.218 0.686 0.833 0.667 CB 1.524 6 residues pruned to eliminate duplicates Z: 6 13.192 2.471 0.028 0.821 1.000 1.000 CB 1.759 6 residues pruned to eliminate duplicates Z: 6 15.329 2.451 0.258 0.849 1.000 1.000 CB 1.648 6 residues pruned to eliminate duplicates Z: 6 16.403 2.489 0.167 0.858 1.000 1.000 CB 1.860 7 residues pruned to eliminate duplicates Z: 7 18.771 2.302 0.479 0.881 1.000 0.833 CB 1.629 6 residues pruned to eliminate duplicates Z: 7 15.638 2.254 0.346 0.895 1.000 1.000 CB 1.508 7 residues pruned to eliminate duplicates Z: 11 16.463 1.778 0.729 0.738 0.900 0.600 O 1.520 11 residues pruned to eliminate duplicates Z: 11 17.074 2.279 0.300 0.589 1.000 0.300 N 1.673 11 residues pruned to eliminate duplicates Z: 13 17.412 2.034 0.390 0.817 0.917 0.667 N 1.472 13 residues pruned to eliminate duplicates Z: 12 13.509 2.160 0.265 0.464 0.909 0.455 CB 1.701 12 residues pruned to eliminate duplicates Z: 12 15.046 2.153 0.409 0.594 0.818 0.636 CB 1.671 12 residues pruned to eliminate duplicates Z: 15 16.792 2.050 0.234 0.714 0.929 0.571 CB 1.574 15 residues pruned to eliminate duplicates Z: 6 4.062 1.937 0.091 0.723 0.800 0.600 CB 0.879 6 residues pruned to eliminate duplicates Z: 11 9.920 2.078 0.050 0.632 0.800 0.500 CB 1.587 11 residues pruned to eliminate duplicates Z: 15 17.677 2.130 0.156 0.699 1.000 0.714 CB 1.600 15 residues pruned to eliminate duplicates Z: 11 9.343 2.014 0.263 0.526 0.800 0.400 N 1.415 11 residues pruned to eliminate duplicates Z: 13 9.363 2.084 0.356 0.442 0.667 0.333 N 1.523 13 residues pruned to eliminate duplicates Z: 7 4.689 2.266 -0.163 0.343 0.667 0.500 N 1.796 Z: 8 7.183 2.110 -0.033 0.685 0.714 0.571 O 1.572 12 residues pruned to eliminate duplicates Z: 7 6.116 1.988 -0.005 0.605 0.833 0.500 O 1.372 8 residues pruned to eliminate duplicates Z: 6 5.313 2.031 0.295 0.542 0.600 0.400 O 1.445 6 residues pruned to eliminate duplicates Z: 8 11.325 2.128 0.355 0.490 0.857 0.143 N 1.750 8 residues pruned to eliminate duplicates Z: 9 9.497 1.976 0.382 0.547 0.875 0.125 N 1.343 8 residues pruned to eliminate duplicates Z: 10 37.268 2.636 0.644 0.891 1.000 0.889 CB 2.062 12 residues pruned to eliminate duplicates Z: 6 20.539 2.448 0.761 0.796 1.000 0.800 O 1.645 5 residues pruned to eliminate duplicates Z: 9 19.294 2.342 0.344 0.815 1.000 0.625 O 1.649 9 residues pruned to eliminate duplicates Z: 6 15.054 2.522 0.559 0.727 0.800 0.800 CB 1.744 6 residues pruned to eliminate duplicates Z: 6 24.314 2.983 0.268 0.839 1.000 0.800 CB 2.147 6 residues pruned to eliminate duplicates Z: 12 19.712 2.436 0.230 0.817 0.909 0.818 CB 1.658 12 residues pruned to eliminate duplicates Z: 6 25.214 2.998 0.234 0.860 1.000 0.800 CB 2.242 6 residues pruned to eliminate duplicates Z: 12 28.976 2.435 0.513 0.866 1.000 0.727 CB 1.736 12 residues pruned to eliminate duplicates Z: 12 21.843 2.534 0.339 0.698 0.909 0.636 CB 1.782 12 residues pruned to eliminate duplicates Z: 12 17.603 2.528 0.376 0.670 0.727 0.455 CB 1.794 12 residues pruned to eliminate duplicates 6 1.063 1.669 1.093 0.244 0.200 0.200 N 0.915 ? Z: 10 7.784 1.995 0.314 0.484 0.667 0.556 N 1.509 9 residues pruned to eliminate duplicates Z: 11 12.226 1.789 0.626 0.813 1.000 0.600 CB 1.012 10 residues pruned to eliminate duplicates Z: 10 10.626 1.872 0.712 0.760 0.889 0.556 CB 0.987 11 residues pruned to eliminate duplicates Z: 10 11.558 1.880 0.496 0.781 0.889 0.778 CB 1.203 9 residues pruned to eliminate duplicates Z: 12 11.452 1.832 0.446 0.839 1.000 0.909 CB 0.974 12 residues pruned to eliminate duplicates Z: 12 16.489 1.842 0.971 0.878 1.000 0.636 CB 0.994 11 residues pruned to eliminate duplicates Z: 11 12.626 1.735 0.607 0.859 0.900 0.600 CB 1.171 11 residues pruned to eliminate duplicates Z: 7 14.145 2.257 0.310 0.734 1.000 0.833 CB 1.582 7 residues pruned to eliminate duplicates Z: 9 13.219 2.167 0.168 0.755 0.875 0.750 CB 1.682 9 residues pruned to eliminate duplicates Z: 8 12.718 2.198 0.399 0.705 0.857 0.857 CB 1.514 8 residues pruned to eliminate duplicates Z: 11 12.550 2.061 0.309 0.609 0.900 0.600 CB 1.473 11 residues pruned to eliminate duplicates Z: 11 17.251 2.048 0.494 0.786 0.900 0.600 N 1.541 10 residues pruned to eliminate duplicates Z: 10 21.315 2.245 0.612 0.844 1.000 0.889 CB 1.461 10 residues pruned to eliminate duplicates Z: 12 16.146 1.994 0.469 0.734 0.909 0.909 N 1.481 12 residues pruned to eliminate duplicates Z: 8 6.333 1.927 0.718 0.330 0.714 0.429 N 1.220 Z: 8 7.203 1.650 0.295 0.826 1.000 0.857 CB 0.961 8 residues pruned to eliminate duplicates Z: 7 5.258 1.658 0.344 0.550 0.833 0.667 O 1.101 7 residues pruned to eliminate duplicates Z: 8 5.772 1.790 0.357 0.365 0.857 0.429 CB 1.212 8 residues pruned to eliminate duplicates Z: 6 8.075 2.210 0.071 0.541 0.800 0.600 CB 1.831 6 residues pruned to eliminate duplicates Z: 11 11.394 1.896 0.582 0.528 0.800 0.400 CB 1.460 20 residues pruned to eliminate duplicates Z: 9 14.187 1.928 0.570 0.795 0.875 0.750 N 1.462 9 residues pruned to eliminate duplicates Z: 9 12.755 1.853 0.533 0.881 0.875 0.875 CB 1.314 9 residues pruned to eliminate duplicates Z: 9 13.503 1.820 0.307 0.872 1.000 0.625 O 1.464 9 residues pruned to eliminate duplicates Z: 10 14.016 1.758 0.520 0.906 0.889 0.889 N 1.399 9 residues pruned to eliminate duplicates Z: 8 18.364 2.045 0.650 0.878 1.000 0.857 N 1.492 10 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 6 E: 7 F: 7 G: 14 H: 11 I: 12 J: 8 K: 10 L: 14 CC for partial structure against native data = 11.26 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.599, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.712, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.690, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.683, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1577 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.003 1.936 0.651 0.693 0.857 0.571 N 1.389 B: 7 12.367 2.347 0.232 0.767 0.833 0.667 CB 1.654 C: 6 6.430 2.552 0.109 0.825 1.000 0.600 CB 0.766 D: 12 24.821 2.474 0.477 0.782 0.909 0.727 CB 1.757 E: 13 21.115 2.066 0.476 0.904 0.917 0.750 O 1.554 F: 8 18.919 2.171 1.068 0.837 0.714 0.714 N 1.668 8 residues pruned to eliminate duplicates G: 9 7.133 2.014 0.052 0.760 1.000 0.750 CB 0.944 H: 16 16.588 1.850 0.242 0.789 1.000 0.733 CB 1.447 13 residues pruned to eliminate duplicates I: 9 12.087 2.142 0.245 0.819 1.000 0.625 CB 1.215 J: 7 15.253 2.130 0.599 0.789 0.833 0.833 CB 1.702 K: 6 3.345 1.788 0.382 0.297 0.600 0.400 CB 1.266 L: 6 5.700 1.693 1.075 0.371 0.600 0.400 N 1.389 M: 12 13.911 2.182 0.206 0.730 0.909 0.818 CB 1.425 N: 11 19.053 2.382 0.488 0.878 1.000 0.900 CB 1.234 11 residues pruned to eliminate duplicates O: 8 9.917 2.539 -0.147 0.674 1.000 0.714 CB 1.474 8 residues pruned to eliminate duplicates P: 6 8.942 1.847 0.099 0.715 1.000 0.800 O 1.623 Q: 7 11.642 1.969 0.377 0.806 1.000 0.833 CB 1.343 R: 6 2.616 1.643 -0.023 0.828 0.800 0.800 CB 0.686 6 residues pruned to eliminate duplicates S: 8 8.690 2.499 -0.131 0.862 1.000 0.857 CB 1.110 8 residues pruned to eliminate duplicates T: 10 8.410 2.206 0.025 0.861 1.000 0.667 CB 0.911 10 residues pruned to eliminate duplicates U: 9 14.243 2.023 0.489 0.801 0.875 0.750 CB 1.468 10 residues pruned to eliminate duplicates V: 6 2.668 1.921 -0.310 0.822 0.800 0.800 CB 0.851 6 residues pruned to eliminate duplicates W: 6 4.243 1.647 -0.144 0.853 1.000 0.800 CB 0.995 6 residues pruned to eliminate duplicates X: 10 5.299 1.718 0.342 0.485 0.889 0.667 N 0.874 Y: 11 15.183 2.519 0.171 0.839 1.000 0.700 CB 1.216 19 residues pruned to eliminate duplicates Z: 10 8.373 1.917 0.311 0.824 0.778 0.333 O 1.078 10 residues pruned to eliminate duplicates Z: 13 7.858 1.804 0.425 0.379 0.750 0.500 CB 1.338 Z: 6 2.158 1.513 0.969 0.100 0.600 0.200 C 0.900 Z: 6 3.161 1.663 -0.205 0.686 0.800 0.800 CB 1.127 Z: 8 6.122 2.109 -0.077 0.803 1.000 0.857 CB 0.912 Z: 11 19.795 2.155 0.469 0.823 0.900 0.900 N 1.660 11 residues pruned to eliminate duplicates Z: 10 30.398 2.653 0.452 0.914 1.000 1.000 CB 1.860 11 residues pruned to eliminate duplicates Z: 7 6.947 1.993 0.356 0.557 0.833 0.500 CB 1.192 Z: 11 13.603 2.136 -0.014 0.732 1.000 0.800 O 1.657 11 residues pruned to eliminate duplicates Z: 10 4.790 1.729 0.285 0.411 0.667 0.333 CB 1.183 Z: 7 4.057 1.687 0.467 0.329 0.833 0.333 CB 0.969 Z: 6 2.663 1.746 0.668 0.610 0.600 0.600 CB 0.614 Z: 7 4.782 1.987 0.519 0.819 1.000 0.833 CB 0.490 Z: 6 5.043 1.793 0.815 0.298 0.600 0.400 CB 1.448 Z: 11 2.779 1.467 0.188 0.391 0.600 0.200 CB 0.943 Z: 6 3.487 1.719 0.062 0.375 1.000 0.400 CB 0.976 Z: 6 2.727 1.510 0.032 0.292 0.800 0.600 N 1.236 Z: 7 4.608 1.370 0.137 0.806 1.000 1.000 CB 0.925 Z: 8 7.669 1.709 0.878 0.793 0.714 0.571 CB 0.977 Z: 7 2.652 1.572 0.536 0.247 0.667 0.500 CB 0.900 Z: 8 13.769 2.482 0.216 0.555 0.857 0.714 O 1.906 8 residues pruned to eliminate duplicates Z: 7 14.360 2.693 0.125 0.849 1.000 1.000 CB 1.434 7 residues pruned to eliminate duplicates Z: 7 2.826 1.529 0.075 0.193 0.833 0.333 N 1.216 Z: 7 2.301 1.857 0.531 0.083 0.500 0.167 CB 1.132 Z: 8 5.115 2.003 -0.031 0.580 0.857 0.857 CB 1.076 Z: 7 2.450 1.379 0.984 0.238 0.500 0.333 N 0.990 Z: 11 12.718 2.023 0.383 0.849 1.000 0.900 CB 1.066 9 residues pruned to eliminate duplicates Z: 8 14.218 1.973 0.447 0.865 1.000 0.857 N 1.379 Z: 6 2.180 1.592 -0.048 0.299 0.600 0.600 N 1.342 Z: 8 2.741 1.507 0.563 0.352 0.571 0.286 CB 0.903 7 1.833 1.348 -0.056 0.530 1.000 0.833 CB 0.571 ? Z: 9 3.711 1.757 0.235 0.300 0.625 0.500 CB 1.209 Z: 13 8.876 1.726 0.319 0.505 0.833 0.667 CB 1.343 19 residues pruned to eliminate duplicates Z: 7 7.487 2.074 0.524 0.427 0.667 0.333 CB 1.565 7 residues pruned to eliminate duplicates Z: 6 7.186 1.898 0.662 0.435 0.800 0.600 N 1.362 6 residues pruned to eliminate duplicates Z: 13 10.687 1.777 0.840 0.378 0.750 0.417 CB 1.433 13 residues pruned to eliminate duplicates Z: 7 3.913 1.804 0.090 0.776 0.833 0.667 O 0.764 13 residues pruned to eliminate duplicates Z: 7 6.602 1.840 0.215 0.445 0.833 0.667 N 1.531 7 residues pruned to eliminate duplicates Z: 6 3.098 1.212 0.555 0.569 0.800 0.400 N 0.859 Z: 9 2.349 1.208 0.249 0.382 1.000 0.750 CB 0.624 Z: 12 5.787 2.008 0.592 0.495 0.909 0.636 CB 0.604 20 residues pruned to eliminate duplicates Z: 6 3.201 1.588 0.181 0.425 0.800 0.400 N 1.031 Z: 7 2.310 1.489 0.166 0.428 0.833 0.500 N 0.702 Z: 10 2.870 1.339 0.383 0.331 0.778 0.222 N 0.800 Z: 7 2.262 1.403 0.442 0.250 0.667 0.500 CB 0.913 Z: 8 2.351 1.150 0.544 0.468 0.857 0.714 CB 0.603 Z: 7 3.420 1.741 0.597 0.159 0.667 0.500 CB 1.143 6 1.496 1.316 -0.045 0.235 1.000 0.200 CB 0.725 ? 6 1.801 1.376 0.733 0.416 0.600 0.400 CB 0.615 ? Z: 7 3.264 1.606 0.487 0.237 0.667 0.667 CB 1.136 Using tripeptides from previous cycle as seeds Z: 6 4.236 1.701 0.185 0.406 0.800 0.000 CB 1.297 4 residues pruned to eliminate duplicates Z: 8 10.517 1.719 0.433 0.700 1.000 0.429 N 1.345 8 residues pruned to eliminate duplicates Z: 7 9.146 1.719 0.516 0.734 1.000 0.667 CB 1.162 8 residues pruned to eliminate duplicates Z: 6 7.332 1.786 -0.010 0.761 1.000 0.800 O 1.470 6 residues pruned to eliminate duplicates Z: 8 4.593 1.636 0.425 0.475 0.714 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 8 2.742 1.657 0.532 0.154 0.571 0.000 O 1.092 Z: 6 14.888 2.524 0.056 0.786 1.000 0.800 CB 1.943 7 residues pruned to eliminate duplicates Z: 7 13.544 2.232 0.281 0.867 1.000 1.000 CB 1.415 7 residues pruned to eliminate duplicates Z: 7 14.492 2.250 0.286 0.806 1.000 0.667 CB 1.565 7 residues pruned to eliminate duplicates Z: 8 14.544 2.104 0.381 0.870 1.000 0.857 CB 1.381 7 residues pruned to eliminate duplicates Z: 8 14.086 2.143 0.326 0.871 1.000 0.714 CB 1.367 8 residues pruned to eliminate duplicates Z: 11 14.723 2.227 0.427 0.428 1.000 0.300 CB 1.579 11 residues pruned to eliminate duplicates Z: 11 17.697 2.250 0.381 0.594 0.900 0.300 O 1.830 11 residues pruned to eliminate duplicates Z: 11 15.448 2.109 0.422 0.565 1.000 0.400 N 1.529 12 residues pruned to eliminate duplicates Z: 8 7.939 2.053 0.466 0.625 0.714 0.429 O 1.240 8 residues pruned to eliminate duplicates Z: 13 21.630 2.106 0.337 0.779 1.000 0.667 CB 1.733 13 residues pruned to eliminate duplicates Z: 13 15.122 1.969 0.390 0.734 0.833 0.500 CB 1.552 13 residues pruned to eliminate duplicates Z: 15 15.222 2.092 0.308 0.686 0.857 0.500 CB 1.463 15 residues pruned to eliminate duplicates Z: 13 14.416 2.039 0.103 0.827 0.917 0.583 O 1.521 13 residues pruned to eliminate duplicates Z: 13 20.091 2.171 0.287 0.807 1.000 0.917 CB 1.589 13 residues pruned to eliminate duplicates Z: 10 14.821 1.882 0.553 0.756 0.889 0.556 CB 1.514 10 residues pruned to eliminate duplicates Z: 11 7.910 1.884 0.363 0.514 0.700 0.400 CB 1.372 11 residues pruned to eliminate duplicates Z: 10 16.114 2.143 0.344 0.756 0.889 0.556 CB 1.670 10 residues pruned to eliminate duplicates Z: 12 15.524 2.407 0.179 0.704 0.818 0.636 O 1.675 12 residues pruned to eliminate duplicates Z: 12 19.205 2.534 0.350 0.673 0.818 0.545 CB 1.764 12 residues pruned to eliminate duplicates Z: 9 16.470 2.633 0.326 0.662 0.750 0.750 CB 1.913 9 residues pruned to eliminate duplicates Z: 13 20.682 2.430 0.490 0.657 0.750 0.583 CB 1.900 13 residues pruned to eliminate duplicates Z: 11 24.345 2.623 0.405 0.818 0.900 0.800 CB 1.760 12 residues pruned to eliminate duplicates Z: 12 24.686 2.546 0.287 0.797 0.909 0.636 CB 1.927 11 residues pruned to eliminate duplicates Z: 14 20.205 2.290 0.345 0.780 0.923 0.769 CB 1.540 14 residues pruned to eliminate duplicates Z: 10 31.253 2.718 0.401 0.888 1.000 0.778 CB 1.971 11 residues pruned to eliminate duplicates Z: 13 20.868 2.390 0.401 0.740 0.833 0.667 CB 1.741 13 residues pruned to eliminate duplicates Z: 13 12.257 1.793 0.825 0.596 0.833 0.250 N 1.184 23 residues pruned to eliminate duplicates Z: 6 12.140 2.024 0.727 0.781 0.800 0.400 N 1.515 6 residues pruned to eliminate duplicates Z: 11 8.030 1.860 0.482 0.531 0.800 0.400 N 1.117 11 residues pruned to eliminate duplicates Z: 8 17.006 2.128 0.894 0.852 1.000 0.571 CB 1.180 Z: 10 15.215 2.077 0.361 0.831 1.000 0.667 CB 1.348 8 residues pruned to eliminate duplicates Z: 10 14.259 2.004 0.365 0.884 1.000 0.889 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 13.731 1.962 0.458 0.836 1.000 0.600 CB 1.137 11 residues pruned to eliminate duplicates Z: 9 7.054 2.120 0.275 0.610 0.625 0.250 CB 1.330 8 residues pruned to eliminate duplicates Z: 12 13.996 1.973 0.328 0.824 1.000 0.727 CB 1.216 12 residues pruned to eliminate duplicates Z: 10 21.277 2.065 0.764 0.866 1.000 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 8 12.334 1.982 0.626 0.738 0.714 0.571 CB 1.636 8 residues pruned to eliminate duplicates Z: 9 9.599 1.941 0.580 0.579 0.750 0.375 CB 1.368 9 residues pruned to eliminate duplicates Z: 6 13.048 2.189 0.542 0.850 0.800 0.800 N 1.601 6 residues pruned to eliminate duplicates Z: 8 10.222 2.154 0.457 0.624 0.714 0.714 N 1.534 8 residues pruned to eliminate duplicates Z: 6 9.805 2.129 0.699 0.686 0.800 0.800 N 1.278 6 residues pruned to eliminate duplicates Z: 9 13.487 1.856 0.601 0.758 1.000 0.750 CB 1.276 10 residues pruned to eliminate duplicates Z: 6 4.229 2.060 0.015 0.519 0.600 0.200 O 1.479 Z: 9 10.272 1.764 0.498 0.589 0.875 0.375 O 1.443 12 residues pruned to eliminate duplicates Z: 9 8.634 1.807 0.356 0.779 0.750 0.500 O 1.298 9 residues pruned to eliminate duplicates Z: 7 6.364 2.163 0.088 0.459 0.667 0.500 O 1.725 7 residues pruned to eliminate duplicates Z: 7 6.947 2.050 0.168 0.575 0.833 0.000 O 1.322 7 residues pruned to eliminate duplicates Z: 11 8.974 1.975 0.061 0.564 0.800 0.200 CB 1.592 10 residues pruned to eliminate duplicates Z: 10 15.871 2.030 0.409 0.765 1.000 0.778 CB 1.462 16 residues pruned to eliminate duplicates Z: 9 13.585 2.120 0.393 0.809 0.875 0.500 O 1.419 9 residues pruned to eliminate duplicates Z: 9 8.380 2.007 0.162 0.392 0.875 0.500 N 1.629 Z: 10 18.235 2.094 0.505 0.887 1.000 1.000 CB 1.390 18 residues pruned to eliminate duplicates Z: 9 16.837 2.089 0.435 0.853 1.000 0.875 CB 1.468 9 residues pruned to eliminate duplicates Z: 7 13.839 2.104 0.732 0.577 0.833 0.667 N 1.728 7 residues pruned to eliminate duplicates Z: 12 13.771 2.005 0.285 0.725 1.000 0.818 CB 1.316 12 residues pruned to eliminate duplicates Z: 11 16.518 2.089 0.403 0.639 1.000 0.900 CB 1.565 11 residues pruned to eliminate duplicates Z: 9 8.517 1.914 0.781 0.418 0.625 0.125 O 1.540 Z: 9 24.088 2.176 0.685 0.817 1.000 0.875 CB 1.763 18 residues pruned to eliminate duplicates 127 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 9 E: 6 F: 7 G: 7 H: 8 I: 7 J: 14 K: 10 L: 10 M: 8 N: 10 O: 12 CC for partial structure against native data = 13.29 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.604, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.706, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.706, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.699, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.691, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.688, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.678, Connect. = 0.692 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1596 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 324 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 27.233 2.498 0.303 0.893 1.000 0.818 CB 1.811 B: 12 22.348 2.374 0.414 0.826 0.909 0.636 N 1.665 12 residues pruned to eliminate duplicates C: 7 6.544 1.979 -0.109 0.840 1.000 1.000 CB 1.131 D: 8 16.862 2.028 0.576 0.778 1.000 0.857 CB 1.561 E: 8 8.880 1.967 0.320 0.797 1.000 0.714 CB 0.997 F: 15 21.101 2.012 0.469 0.801 0.929 0.786 CB 1.579 G: 9 22.742 2.626 0.389 0.879 1.000 0.875 CB 1.599 H: 8 10.567 2.041 0.045 0.827 1.000 0.857 O 1.412 8 residues pruned to eliminate duplicates I: 6 9.626 2.214 0.220 0.822 0.800 0.800 CB 1.507 J: 8 2.936 1.939 0.401 0.214 0.571 0.286 CB 1.001 K: 8 10.776 2.144 0.551 0.820 0.857 0.571 CB 1.083 L: 6 3.413 1.526 0.276 0.268 0.800 0.400 CA 1.275 M: 6 4.556 2.247 -0.294 0.863 1.000 1.000 CB 0.943 N: 11 12.062 2.158 -0.139 0.883 1.000 1.000 O 1.485 11 residues pruned to eliminate duplicates O: 11 18.767 2.146 0.482 0.810 1.000 0.800 O 1.425 11 residues pruned to eliminate duplicates P: 12 13.995 2.253 0.056 0.743 0.909 0.545 CB 1.569 20 residues pruned to eliminate duplicates Q: 6 2.861 1.635 0.328 0.279 0.800 0.800 CB 0.946 R: 11 6.658 1.946 0.810 0.435 0.700 0.300 CB 0.913 S: 9 3.184 1.913 0.352 0.191 0.625 0.375 CB 1.008 T: 10 13.717 2.133 0.399 0.776 0.778 0.667 CB 1.544 10 residues pruned to eliminate duplicates U: 12 8.010 1.979 0.042 0.879 1.000 0.818 CB 0.849 19 residues pruned to eliminate duplicates V: 8 19.460 2.260 0.520 0.907 1.000 0.857 N 1.521 6 residues pruned to eliminate duplicates W: 11 9.410 1.823 0.391 0.707 0.800 0.700 CB 1.216 X: 6 4.156 2.006 0.016 0.443 0.800 0.800 CB 1.209 Y: 7 4.192 1.513 0.822 0.274 0.833 0.500 N 0.963 Z: 10 15.027 1.923 0.271 0.850 1.000 0.778 O 1.519 11 residues pruned to eliminate duplicates Z: 7 6.226 1.857 0.224 0.421 0.833 0.667 CB 1.457 Z: 8 5.096 1.836 0.185 0.834 0.714 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 6 11.883 1.886 0.766 0.664 1.000 0.400 O 1.371 Z: 9 4.363 1.482 0.216 0.476 0.875 0.625 N 1.002 Z: 7 4.386 1.717 0.589 0.280 0.667 0.333 N 1.262 Z: 6 11.452 2.175 0.702 0.605 0.800 0.600 O 1.565 6 residues pruned to eliminate duplicates Z: 10 9.291 1.793 0.191 0.735 1.000 0.556 O 1.174 10 residues pruned to eliminate duplicates Z: 6 10.687 2.101 0.484 0.777 1.000 1.000 CB 1.200 Z: 14 13.597 2.004 0.270 0.714 0.923 0.462 CB 1.323 20 residues pruned to eliminate duplicates Z: 14 18.463 1.942 0.614 0.783 0.846 0.538 CB 1.506 14 residues pruned to eliminate duplicates Z: 6 2.863 1.258 0.508 0.300 0.800 0.600 CB 1.055 Z: 12 13.539 1.895 0.441 0.806 1.000 0.818 O 1.145 12 residues pruned to eliminate duplicates Z: 7 9.214 1.971 0.509 0.524 0.833 0.667 CB 1.481 11 residues pruned to eliminate duplicates Z: 9 7.297 1.963 0.027 0.544 0.875 0.750 CB 1.402 Z: 8 5.263 1.591 0.823 0.426 0.714 0.571 CB 1.037 Z: 8 8.310 1.791 0.622 0.409 0.857 0.429 CB 1.387 7 residues pruned to eliminate duplicates Z: 7 4.943 1.461 0.722 0.381 0.833 0.333 O 1.092 Z: 9 2.503 1.573 0.413 0.214 0.500 0.250 N 1.116 8 residues pruned to eliminate duplicates Z: 6 4.619 1.811 0.198 0.811 1.000 1.000 CB 0.726 6 residues pruned to eliminate duplicates Z: 12 3.502 1.711 -0.079 0.388 0.909 0.455 CB 0.830 12 residues pruned to eliminate duplicates Z: 6 5.510 1.818 0.381 0.630 0.800 0.200 O 1.086 Z: 6 3.450 1.671 0.050 0.540 0.600 0.400 N 1.410 Z: 7 7.912 1.672 1.019 0.565 0.667 0.333 CB 1.348 Z: 6 2.892 1.662 0.101 0.363 0.600 0.600 O 1.365 Z: 11 5.748 1.785 0.273 0.458 0.900 0.700 CB 0.928 10 residues pruned to eliminate duplicates Z: 8 2.220 1.549 0.239 0.264 0.571 0.429 CB 1.002 6 residues pruned to eliminate duplicates Z: 9 3.174 1.523 0.262 0.169 0.750 0.375 O 1.163 Z: 7 8.389 2.007 -0.018 0.623 1.000 0.833 O 1.547 7 residues pruned to eliminate duplicates Z: 8 7.781 1.729 1.107 0.331 0.857 0.571 N 1.133 Z: 6 3.749 1.902 0.013 0.435 0.800 0.400 CB 1.163 Z: 6 2.917 1.453 0.235 0.428 0.800 0.600 CB 0.979 Z: 8 4.552 1.893 0.347 0.260 0.714 0.429 CB 1.243 Z: 9 3.048 1.341 0.903 0.224 0.625 0.375 N 0.933 7 1.701 1.430 0.358 0.280 0.667 0.333 CB 0.687 ? Z: 10 16.820 2.299 0.430 0.588 0.889 0.667 O 1.764 Z: 7 2.568 1.430 -0.098 0.650 0.833 0.667 CB 0.848 Z: 7 6.507 1.291 1.000 0.715 1.000 0.500 N 0.847 Z: 7 2.085 1.585 0.344 0.257 0.500 0.500 CB 1.055 7 1.194 1.556 0.512 0.224 0.500 0.500 CB 0.573 ? Z: 11 3.187 1.524 0.425 0.183 0.600 0.300 CB 1.132 Z: 9 2.168 1.273 0.037 0.261 0.750 0.375 N 1.018 7 1.710 1.570 0.057 0.250 0.500 0.333 CB 1.122 ? 7 1.639 1.181 0.375 0.294 0.667 0.500 CB 0.778 ? Z: 7 2.755 1.478 0.028 0.331 0.833 0.167 CB 1.070 Z: 7 4.090 1.750 0.678 0.348 0.667 0.500 N 1.005 Z: 7 7.859 2.041 0.312 0.518 0.833 0.500 CB 1.412 7 residues pruned to eliminate duplicates Z: 8 6.292 1.782 -0.012 0.799 1.000 0.714 CB 1.040 Z: 9 2.312 1.437 0.799 0.088 0.500 0.250 N 1.075 Using tripeptides from previous cycle as seeds Z: 7 2.013 1.745 0.511 0.083 0.500 0.333 CB 1.069 7 residues pruned to eliminate duplicates Z: 14 4.138 1.573 0.465 0.153 0.615 0.308 O 1.239 10 residues pruned to eliminate duplicates Z: 7 2.588 1.448 0.302 0.305 0.833 0.667 CB 0.836 7 residues pruned to eliminate duplicates 6 1.802 1.356 -0.048 0.280 1.000 0.400 N 0.799 ? Z: 6 3.462 1.516 0.250 0.630 1.000 0.400 CB 0.723 Z: 7 5.163 1.578 -0.045 0.686 1.000 0.667 O 1.179 6 residues pruned to eliminate duplicates 6 1.271 1.206 0.778 0.350 0.800 0.200 N 0.390 ? Z: 6 16.956 2.501 0.148 0.854 1.000 1.000 CB 1.950 13 residues pruned to eliminate duplicates Z: 7 11.738 2.263 0.185 0.861 1.000 0.833 CB 1.313 8 residues pruned to eliminate duplicates Z: 6 16.761 2.504 0.100 0.840 1.000 1.000 CB 2.032 6 residues pruned to eliminate duplicates Z: 8 10.465 2.243 0.137 0.791 0.857 0.714 CB 1.402 8 residues pruned to eliminate duplicates Z: 8 14.638 2.084 0.473 0.749 0.857 0.857 CB 1.683 8 residues pruned to eliminate duplicates Z: 10 10.433 2.207 0.144 0.536 0.778 0.444 N 1.708 10 residues pruned to eliminate duplicates Z: 12 13.187 2.187 0.150 0.533 1.000 0.364 N 1.529 12 residues pruned to eliminate duplicates Z: 12 11.585 2.148 0.374 0.586 0.727 0.455 N 1.499 12 residues pruned to eliminate duplicates Z: 9 8.440 2.311 -0.045 0.563 0.875 0.750 CB 1.453 9 residues pruned to eliminate duplicates Z: 10 19.291 2.153 0.672 0.770 1.000 0.889 CB 1.406 10 residues pruned to eliminate duplicates Z: 10 16.462 2.338 0.343 0.610 0.778 0.667 CB 2.026 10 residues pruned to eliminate duplicates Z: 13 21.778 2.158 0.342 0.810 1.000 0.917 CB 1.658 16 residues pruned to eliminate duplicates Z: 14 20.984 1.949 0.418 0.870 1.000 0.846 N 1.536 14 residues pruned to eliminate duplicates Z: 15 16.653 2.085 0.156 0.677 0.929 0.500 CB 1.689 13 residues pruned to eliminate duplicates Z: 13 22.859 2.204 0.416 0.785 0.917 0.667 CB 1.795 14 residues pruned to eliminate duplicates Z: 8 6.154 1.706 0.201 0.641 0.857 0.429 O 1.161 8 residues pruned to eliminate duplicates Z: 14 16.896 2.087 0.383 0.515 0.923 0.462 CB 1.732 12 residues pruned to eliminate duplicates Z: 11 31.915 2.677 0.315 0.871 1.000 0.900 CB 2.091 22 residues pruned to eliminate duplicates Z: 11 27.489 2.692 0.186 0.894 1.000 0.900 CB 1.953 11 residues pruned to eliminate duplicates Z: 14 17.440 2.362 0.502 0.685 0.769 0.692 CB 1.496 14 residues pruned to eliminate duplicates Z: 14 17.738 2.379 0.411 0.552 0.923 0.462 CB 1.510 14 residues pruned to eliminate duplicates Z: 14 19.720 2.382 0.436 0.699 0.846 0.615 CB 1.577 14 residues pruned to eliminate duplicates Z: 11 26.250 2.745 0.501 0.807 0.900 0.900 CB 1.713 12 residues pruned to eliminate duplicates Z: 12 26.183 2.550 0.363 0.858 0.909 0.727 CB 1.839 12 residues pruned to eliminate duplicates Z: 12 18.828 2.574 0.349 0.765 0.818 0.818 CB 1.580 12 residues pruned to eliminate duplicates Z: 7 5.763 1.835 0.363 0.552 0.833 0.667 N 1.073 Z: 11 9.581 1.701 0.460 0.818 0.800 0.700 CB 1.157 7 residues pruned to eliminate duplicates Z: 10 6.882 1.847 0.282 0.759 0.667 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 7 4.357 1.932 0.266 0.370 0.667 0.500 CB 1.255 7 residues pruned to eliminate duplicates Z: 8 9.504 2.145 0.341 0.669 0.714 0.429 CB 1.495 8 residues pruned to eliminate duplicates Z: 10 10.595 1.812 0.640 0.778 0.778 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 8 10.795 2.062 0.669 0.782 0.714 0.429 CB 1.294 8 residues pruned to eliminate duplicates Z: 7 19.339 2.362 0.372 0.857 1.000 0.833 N 1.795 15 residues pruned to eliminate duplicates Z: 8 14.613 2.312 0.371 0.747 0.857 0.857 CB 1.630 8 residues pruned to eliminate duplicates Z: 10 12.558 1.927 0.371 0.634 1.000 0.556 CB 1.397 10 residues pruned to eliminate duplicates Z: 8 11.408 2.296 0.645 0.598 0.714 0.714 N 1.456 16 residues pruned to eliminate duplicates Z: 7 7.544 2.036 0.129 0.667 0.833 0.667 N 1.378 7 residues pruned to eliminate duplicates Z: 9 8.224 1.998 0.293 0.596 0.750 0.375 N 1.368 9 residues pruned to eliminate duplicates Z: 8 9.237 2.078 -0.022 0.475 1.000 0.571 CB 1.761 8 residues pruned to eliminate duplicates Z: 10 15.116 1.983 0.381 0.636 1.000 0.667 CB 1.620 10 residues pruned to eliminate duplicates Z: 9 15.508 1.921 0.369 0.882 1.000 0.875 O 1.509 9 residues pruned to eliminate duplicates Z: 9 9.814 1.911 0.364 0.623 0.750 0.375 N 1.581 9 residues pruned to eliminate duplicates Z: 8 13.232 1.931 0.377 0.744 1.000 0.857 N 1.512 8 residues pruned to eliminate duplicates Z: 9 14.546 2.074 0.438 0.659 1.000 0.625 O 1.488 9 residues pruned to eliminate duplicates Z: 10 13.670 1.933 0.405 0.724 1.000 0.778 CB 1.371 Z: 10 16.538 2.037 0.352 0.871 0.889 0.778 O 1.643 20 residues pruned to eliminate duplicates Z: 9 4.991 1.944 0.106 0.461 0.625 0.125 CB 1.367 6 residues pruned to eliminate duplicates Z: 6 7.258 2.138 0.191 0.759 0.800 0.600 CB 1.265 13 residues pruned to eliminate duplicates Z: 6 4.343 2.057 0.188 0.679 0.600 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 5.937 2.031 0.365 0.621 0.600 0.400 N 1.424 6 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 7 D: 6 E: 7 F: 7 G: 7 H: 6 I: 15 J: 11 K: 11 L: 10 M: 9 CC for partial structure against native data = 12.59 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.613, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.710, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.681 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.687 for dens.mod. cycle 8 = 0.300, Contrast = 0.681, Connect. = 0.689 for dens.mod. cycle 9 = 0.300, Contrast = 0.677, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1600 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 321 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 21.457 2.485 0.408 0.801 0.909 0.636 CB 1.564 B: 12 23.889 2.511 0.187 0.905 1.000 0.909 CB 1.720 12 residues pruned to eliminate duplicates C: 11 13.160 2.340 0.410 0.839 1.000 0.600 CB 0.942 11 residues pruned to eliminate duplicates D: 8 10.918 2.048 0.394 0.860 1.000 0.714 CB 1.063 E: 6 14.001 2.320 0.182 0.809 1.000 0.800 CB 1.746 F: 14 14.732 1.980 0.416 0.737 0.923 0.385 O 1.277 G: 9 8.070 2.081 -0.140 0.867 1.000 0.875 CB 1.166 H: 6 7.574 2.242 0.280 0.542 0.800 0.400 O 1.417 I: 9 22.274 2.419 0.165 0.865 1.000 0.500 N 2.046 9 residues pruned to eliminate duplicates J: 10 21.377 2.376 0.313 0.901 1.000 0.778 N 1.630 10 residues pruned to eliminate duplicates K: 12 23.485 2.371 0.641 0.876 1.000 0.909 CB 1.323 13 residues pruned to eliminate duplicates L: 11 5.685 1.989 0.128 0.764 0.700 0.700 CB 0.906 11 residues pruned to eliminate duplicates M: 6 11.885 2.127 0.202 0.783 1.000 0.800 O 1.621 N: 13 10.435 2.374 0.167 0.735 0.833 0.583 CB 1.057 O: 12 21.246 2.131 0.503 0.808 0.909 0.545 CB 1.682 12 residues pruned to eliminate duplicates P: 7 12.360 1.793 0.536 0.809 1.000 0.500 O 1.400 6 residues pruned to eliminate duplicates Q: 9 10.228 1.899 0.230 0.704 1.000 0.375 CB 1.286 R: 7 8.654 2.018 0.177 0.841 1.000 0.833 CB 1.110 S: 10 13.393 2.477 -0.049 0.897 1.000 0.889 CB 1.357 11 residues pruned to eliminate duplicates T: 7 6.898 2.284 0.408 0.596 0.667 0.500 CB 1.199 7 residues pruned to eliminate duplicates U: 8 5.040 1.874 0.226 0.695 1.000 0.571 CB 0.694 V: 11 13.370 1.808 0.697 0.604 1.000 0.600 N 1.249 11 residues pruned to eliminate duplicates W: 7 7.443 1.753 0.699 0.767 0.833 0.500 N 0.966 X: 9 8.966 1.990 0.259 0.845 0.875 0.625 CB 1.075 Y: 6 8.773 1.684 0.361 0.697 1.000 1.000 CB 1.429 Z: 6 2.712 1.761 -0.003 0.742 0.800 0.600 CB 0.695 6 residues pruned to eliminate duplicates Z: 12 11.313 1.566 0.622 0.691 0.909 0.727 CB 1.241 8 residues pruned to eliminate duplicates Z: 7 6.214 2.070 0.217 0.735 0.833 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 8 7.056 1.748 0.681 0.595 0.857 0.571 CB 0.967 8 residues pruned to eliminate duplicates Z: 6 5.115 1.994 0.410 0.372 0.600 0.600 C 1.555 Z: 11 25.189 2.592 0.397 0.897 1.000 0.900 CB 1.575 11 residues pruned to eliminate duplicates Z: 6 3.796 1.807 -0.094 0.814 1.000 0.800 CB 0.788 Z: 7 2.544 1.457 0.492 0.345 0.667 0.333 CB 0.848 Z: 8 4.952 1.700 1.137 0.436 0.571 0.286 CB 0.963 Z: 6 5.862 1.682 0.327 0.527 0.800 0.400 CB 1.431 Z: 6 6.375 1.725 1.126 0.415 0.800 0.400 CB 1.061 Z: 9 6.091 1.717 0.249 0.457 0.750 0.375 N 1.400 9 residues pruned to eliminate duplicates Z: 14 3.817 1.603 0.758 0.124 0.615 0.462 N 0.979 6 1.928 1.417 -0.111 0.613 1.000 0.400 CB 0.615 ? Z: 6 3.750 1.964 0.252 0.790 0.800 0.800 CB 0.661 6 residues pruned to eliminate duplicates Z: 9 10.303 2.677 -0.281 0.872 1.000 0.875 CB 1.379 9 residues pruned to eliminate duplicates Z: 6 3.573 1.419 -0.066 0.532 1.000 0.600 C 1.169 7 1.491 1.285 0.637 0.247 0.667 0.333 N 0.581 ? Z: 11 8.776 1.974 0.001 0.691 0.900 0.700 CB 1.311 Z: 10 6.693 1.992 0.185 0.682 0.889 0.444 CB 0.900 8 residues pruned to eliminate duplicates Z: 6 2.769 1.391 0.757 0.487 0.800 0.600 C 0.642 Z: 6 4.257 1.423 0.352 0.614 0.800 0.800 CB 1.110 Z: 7 14.987 2.363 0.704 0.543 1.000 0.833 CB 1.456 7 residues pruned to eliminate duplicates Z: 7 8.722 2.048 -0.062 0.786 1.000 0.833 CB 1.441 7 residues pruned to eliminate duplicates Z: 6 3.015 1.575 0.271 0.738 1.000 0.600 O 0.544 7 residues pruned to eliminate duplicates Z: 6 3.509 2.185 0.419 0.100 0.600 0.200 CB 1.406 Z: 7 3.041 1.450 0.284 0.367 0.833 0.333 CB 0.924 Z: 6 3.282 1.312 -0.009 0.544 1.000 0.400 CB 1.081 Z: 7 2.400 1.394 0.761 0.246 0.500 0.333 N 1.070 7 residues pruned to eliminate duplicates Z: 9 3.365 1.430 0.069 0.289 0.875 0.500 CB 1.126 Z: 8 8.016 1.933 0.730 0.896 1.000 0.714 CB 0.649 6 residues pruned to eliminate duplicates Z: 13 21.453 2.191 0.388 0.814 1.000 0.917 CB 1.550 13 residues pruned to eliminate duplicates Z: 6 2.377 1.243 0.209 0.552 0.800 0.800 CB 0.840 Z: 8 3.845 1.754 0.529 0.677 0.429 0.286 N 1.074 Z: 14 3.329 1.449 0.523 0.210 0.615 0.154 N 0.958 12 residues pruned to eliminate duplicates Z: 9 4.077 1.935 0.187 0.329 0.625 0.375 CB 1.212 9 residues pruned to eliminate duplicates Z: 6 2.456 1.496 0.125 0.467 1.000 0.400 CB 0.675 6 0.188 1.038 0.106 0.413 0.600 0.400 N 0.134 ? Z: 6 3.361 1.501 0.390 0.450 0.800 0.800 N 0.948 Z: 6 2.756 1.455 -0.237 0.729 1.000 0.800 O 0.904 Z: 7 2.816 1.232 0.526 0.723 0.667 0.167 CB 0.750 Z: 10 3.206 1.690 0.065 0.359 0.667 0.222 N 1.037 Z: 7 6.264 1.772 0.381 0.694 0.833 0.500 O 1.051 7 residues pruned to eliminate duplicates Z: 6 4.052 1.490 0.545 0.497 0.600 0.400 C 1.316 Z: 9 2.769 1.448 0.343 0.307 0.625 0.500 CB 0.998 6 1.231 1.621 -0.049 0.152 0.800 0.400 N 0.686 ? Z: 6 3.460 1.664 0.482 0.288 0.600 0.400 O 1.328 Z: 8 2.940 1.400 0.298 0.370 0.714 0.429 N 0.985 6 1.496 1.566 0.470 0.100 0.600 0.200 CB 0.808 ? Using tripeptides from previous cycle as seeds Z: 8 18.815 2.066 0.533 0.893 1.000 1.000 N 1.612 15 residues pruned to eliminate duplicates Z: 8 14.784 2.090 0.223 0.839 1.000 1.000 N 1.632 8 residues pruned to eliminate duplicates Z: 12 10.555 1.805 0.480 0.562 0.909 0.273 N 1.234 12 residues pruned to eliminate duplicates Z: 10 11.554 1.844 0.681 0.822 0.667 0.667 O 1.409 10 residues pruned to eliminate duplicates Z: 9 16.580 2.025 0.605 0.780 1.000 0.875 N 1.410 9 residues pruned to eliminate duplicates Z: 9 12.533 1.995 0.591 0.768 0.875 0.625 N 1.258 9 residues pruned to eliminate duplicates Z: 10 12.760 1.974 0.504 0.695 0.889 0.778 CB 1.348 9 residues pruned to eliminate duplicates Z: 9 12.696 1.930 0.584 0.839 0.875 0.625 N 1.254 9 residues pruned to eliminate duplicates Z: 7 3.510 1.760 0.176 0.436 0.667 0.500 N 1.109 Z: 6 5.321 1.746 0.088 0.764 1.000 0.800 CB 0.991 6 residues pruned to eliminate duplicates Z: 9 4.655 1.560 0.192 0.453 0.875 0.500 CB 1.061 8 residues pruned to eliminate duplicates Z: 8 7.428 1.561 0.418 0.828 1.000 1.000 CB 0.956 6 residues pruned to eliminate duplicates Z: 6 18.514 2.478 0.305 0.878 1.000 1.000 CB 1.857 6 residues pruned to eliminate duplicates Z: 6 17.461 2.504 0.166 0.868 1.000 1.000 CB 1.955 6 residues pruned to eliminate duplicates Z: 6 14.574 2.420 0.199 0.796 1.000 1.000 CB 1.733 6 residues pruned to eliminate duplicates Z: 6 11.002 2.453 -0.037 0.838 1.000 0.800 CB 1.557 6 residues pruned to eliminate duplicates Z: 13 8.183 2.014 0.164 0.493 0.750 0.667 CB 1.354 10 residues pruned to eliminate duplicates Z: 11 16.098 2.235 0.383 0.647 0.900 0.500 CB 1.595 11 residues pruned to eliminate duplicates Z: 18 15.379 1.978 0.326 0.612 0.941 0.529 CB 1.358 17 residues pruned to eliminate duplicates Z: 13 21.634 2.070 0.433 0.783 1.000 0.583 O 1.642 18 residues pruned to eliminate duplicates Z: 12 23.206 2.192 0.488 0.878 1.000 0.818 CB 1.556 12 residues pruned to eliminate duplicates Z: 19 14.937 1.981 0.462 0.602 0.778 0.556 CB 1.419 19 residues pruned to eliminate duplicates Z: 15 16.437 2.077 0.428 0.643 0.857 0.571 CB 1.512 13 residues pruned to eliminate duplicates Z: 11 14.815 2.107 0.302 0.826 0.900 0.600 CB 1.432 11 residues pruned to eliminate duplicates Z: 13 16.277 2.159 0.168 0.707 0.917 0.750 CB 1.684 13 residues pruned to eliminate duplicates Z: 17 14.403 2.060 0.341 0.621 0.812 0.625 CB 1.432 17 residues pruned to eliminate duplicates Z: 11 8.324 1.948 0.518 0.407 0.900 0.200 N 1.090 10 residues pruned to eliminate duplicates Z: 14 21.058 2.147 0.427 0.705 0.923 0.615 CB 1.714 15 residues pruned to eliminate duplicates Z: 12 11.611 1.998 0.553 0.690 0.636 0.364 CB 1.490 12 residues pruned to eliminate duplicates Z: 11 27.172 2.715 0.482 0.904 0.900 0.900 CB 1.690 11 residues pruned to eliminate duplicates Z: 8 16.217 2.793 0.215 0.726 0.857 0.714 CB 1.719 8 residues pruned to eliminate duplicates Z: 12 19.550 2.560 0.558 0.696 0.818 0.636 CB 1.511 11 residues pruned to eliminate duplicates Z: 12 20.996 2.621 0.052 0.881 0.909 0.818 CB 1.829 12 residues pruned to eliminate duplicates Z: 12 23.896 2.562 0.223 0.853 1.000 0.818 CB 1.700 12 residues pruned to eliminate duplicates Z: 12 25.853 2.537 0.426 0.816 1.000 0.909 CB 1.637 13 residues pruned to eliminate duplicates Z: 13 22.054 2.424 0.402 0.863 0.917 0.833 CB 1.500 13 residues pruned to eliminate duplicates Z: 11 20.580 2.755 0.444 0.704 0.800 0.700 CB 1.699 11 residues pruned to eliminate duplicates Z: 11 22.666 2.697 0.462 0.785 0.900 0.700 CB 1.572 11 residues pruned to eliminate duplicates Z: 7 9.707 1.965 0.703 0.534 0.833 0.333 CB 1.374 Z: 9 14.016 1.789 0.770 0.786 1.000 0.250 CB 1.217 Z: 9 11.159 1.920 0.297 0.817 0.875 0.750 N 1.374 7 residues pruned to eliminate duplicates Z: 9 9.160 1.930 0.160 0.790 0.875 0.625 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 7.397 2.101 0.139 0.706 0.875 0.625 CB 1.035 17 residues pruned to eliminate duplicates Z: 9 9.963 2.095 0.325 0.693 0.875 0.625 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 8.674 1.886 0.430 0.743 0.700 0.400 CB 1.169 11 residues pruned to eliminate duplicates Z: 8 10.836 2.045 0.253 0.831 1.000 0.857 CB 1.201 8 residues pruned to eliminate duplicates Z: 9 6.596 1.936 0.270 0.751 0.875 0.375 CB 0.866 9 residues pruned to eliminate duplicates Z: 10 6.579 1.867 0.159 0.496 0.778 0.444 CB 1.309 Z: 6 9.535 2.018 0.202 0.828 1.000 1.000 O 1.324 6 residues pruned to eliminate duplicates Z: 7 7.107 2.042 -0.125 0.675 0.833 0.667 CB 1.659 7 residues pruned to eliminate duplicates Z: 11 9.459 1.801 0.148 0.550 1.000 0.800 O 1.377 21 residues pruned to eliminate duplicates Z: 7 11.018 1.941 0.181 0.692 1.000 1.000 N 1.646 7 residues pruned to eliminate duplicates Z: 9 10.254 1.927 0.179 0.653 1.000 0.750 CB 1.384 8 residues pruned to eliminate duplicates Z: 7 13.585 1.979 0.423 0.720 1.000 0.833 N 1.615 16 residues pruned to eliminate duplicates Z: 8 10.807 1.962 0.136 0.791 1.000 0.857 CB 1.420 8 residues pruned to eliminate duplicates Z: 7 6.193 2.206 -0.044 0.590 0.667 0.500 CB 1.650 7 residues pruned to eliminate duplicates Z: 10 9.185 1.994 0.066 0.562 0.889 0.333 CB 1.525 10 residues pruned to eliminate duplicates Z: 7 4.239 2.270 0.105 0.509 0.500 0.500 CB 1.369 14 residues pruned to eliminate duplicates Z: 7 6.618 2.065 -0.152 0.667 0.833 0.333 CB 1.586 5 residues pruned to eliminate duplicates Z: 9 11.862 2.052 0.238 0.647 0.875 0.125 CB 1.645 10 residues pruned to eliminate duplicates Z: 8 7.368 2.255 -0.079 0.669 0.714 0.571 CB 1.605 8 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 6 F: 8 G: 10 H: 9 I: 6 J: 15 K: 11 L: 9 M: 11 N: 9 CC for partial structure against native data = 7.43 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.618, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.732, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.745, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.731, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.720, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.710, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.689 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.690 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1588 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 311 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.171 2.472 0.473 0.772 0.833 0.833 CB 1.288 B: 7 12.058 2.371 0.583 0.836 0.833 0.833 CB 1.178 C: 6 14.570 2.773 0.100 0.783 1.000 0.800 CB 1.665 6 residues pruned to eliminate duplicates D: 9 16.529 2.008 0.540 0.769 1.000 0.500 N 1.489 E: 6 11.540 2.077 0.111 0.873 1.000 0.800 CB 1.630 F: 10 5.732 1.810 0.764 0.300 0.556 0.556 CB 1.347 G: 11 13.606 2.041 0.574 0.683 0.800 0.500 O 1.415 8 residues pruned to eliminate duplicates H: 6 6.710 2.044 -0.013 0.715 1.000 0.400 CB 1.225 I: 6 19.639 2.386 0.589 0.741 1.000 0.800 O 1.866 6 residues pruned to eliminate duplicates J: 6 2.709 1.501 0.622 0.310 0.600 0.400 O 1.024 K: 11 9.457 2.044 0.413 0.374 0.900 0.400 CB 1.317 L: 8 12.097 1.880 0.575 0.791 0.857 0.857 CB 1.396 7 1.764 1.735 0.294 0.250 0.500 0.500 O 0.856 ? M: 9 4.915 1.526 0.036 0.726 1.000 0.750 CB 0.896 N: 7 9.713 1.770 0.944 0.396 0.833 0.333 O 1.544 O: 7 2.122 1.674 1.261 0.250 0.500 0.333 CB 0.610 P: 11 11.188 2.255 0.367 0.608 0.900 0.900 CB 1.151 10 residues pruned to eliminate duplicates Q: 8 8.397 1.590 0.350 0.717 1.000 0.571 CB 1.215 R: 7 7.246 1.988 0.394 0.796 0.833 0.667 CB 0.988 5 residues pruned to eliminate duplicates S: 6 2.906 1.808 0.253 0.275 0.600 0.400 CB 1.234 T: 7 4.800 1.636 0.333 0.337 0.833 0.333 O 1.288 U: 7 9.060 2.082 0.619 0.537 0.833 0.500 N 1.270 V: 6 8.645 2.245 -0.006 0.601 0.800 0.200 CB 1.967 6 residues pruned to eliminate duplicates W: 6 6.796 2.082 -0.146 0.798 1.000 1.000 CB 1.317 6 residues pruned to eliminate duplicates X: 8 11.274 1.929 0.157 0.811 1.000 0.857 O 1.456 8 residues pruned to eliminate duplicates Y: 7 14.673 2.500 0.191 0.764 0.833 0.500 O 1.910 Z: 11 5.013 1.912 0.227 0.590 0.700 0.500 CB 0.886 11 residues pruned to eliminate duplicates Z: 7 9.407 2.256 0.388 0.690 0.833 0.833 CB 1.237 7 residues pruned to eliminate duplicates Z: 6 4.822 1.606 -0.185 0.852 1.000 1.000 O 1.219 Z: 7 2.223 1.510 0.377 0.340 1.000 0.500 CB 0.519 Z: 7 9.161 1.903 0.112 0.784 1.000 0.667 CB 1.377 7 residues pruned to eliminate duplicates Z: 9 11.606 1.996 0.041 0.792 1.000 0.750 CB 1.529 Z: 8 8.292 1.870 -0.013 0.718 1.000 0.571 CB 1.394 8 residues pruned to eliminate duplicates Z: 14 5.546 1.551 0.441 0.342 0.692 0.308 CB 1.181 8 residues pruned to eliminate duplicates Z: 9 8.308 1.805 0.352 0.546 0.875 0.625 CB 1.315 7 residues pruned to eliminate duplicates Z: 7 2.737 2.047 0.177 0.403 0.667 0.500 CB 0.770 Z: 6 2.499 1.462 0.127 0.481 0.600 0.400 CB 1.152 Z: 9 3.940 1.659 0.329 0.205 0.750 0.625 N 1.196 Z: 6 7.116 1.932 0.108 0.804 0.800 0.600 O 1.426 Z: 7 2.785 1.380 0.278 0.405 0.667 0.500 N 1.068 Z: 8 15.199 2.465 0.828 0.805 0.857 0.857 CB 1.140 8 residues pruned to eliminate duplicates Z: 6 2.734 1.359 0.152 0.295 1.000 0.400 CB 0.982 Z: 9 8.475 1.682 0.966 0.796 0.875 0.625 CB 0.800 9 residues pruned to eliminate duplicates Z: 7 2.535 1.313 0.609 0.350 0.667 0.667 CB 0.865 Z: 6 2.096 1.022 0.572 0.444 0.800 0.400 O 0.772 Z: 7 3.010 1.564 1.155 0.246 0.500 0.333 CB 0.978 Z: 6 3.899 1.224 0.640 0.788 1.000 0.800 CB 0.674 Z: 6 3.717 1.386 0.807 0.451 0.600 0.600 CB 1.162 Z: 7 8.699 1.803 0.211 0.871 1.000 0.833 CB 1.186 Z: 6 5.530 1.600 0.481 0.388 1.000 0.800 CB 1.175 Z: 7 3.717 1.485 1.326 0.238 0.667 0.333 N 0.893 7 1.938 1.354 0.758 0.273 0.500 0.333 CB 0.860 ? Z: 8 8.604 1.885 0.748 0.483 0.857 0.571 CB 1.171 Z: 7 2.228 1.155 0.044 0.395 1.000 0.667 CB 0.843 Z: 6 2.910 1.402 0.211 0.291 1.000 0.400 N 0.969 6 residues pruned to eliminate duplicates Z: 7 3.586 1.372 0.327 0.354 1.000 0.667 CB 0.943 Z: 7 3.074 1.251 0.268 0.483 1.000 0.667 O 0.805 Using tripeptides from previous cycle as seeds Z: 6 3.500 1.315 0.226 0.525 1.000 0.800 CB 0.947 6 1.423 1.185 0.090 0.474 1.000 0.600 O 0.506 ? Z: 9 13.414 1.843 0.387 0.885 1.000 0.875 N 1.340 17 residues pruned to eliminate duplicates Z: 9 14.558 1.834 0.634 0.888 1.000 0.750 N 1.237 9 residues pruned to eliminate duplicates Z: 8 17.989 2.037 0.487 0.899 1.000 1.000 N 1.604 8 residues pruned to eliminate duplicates Z: 8 15.575 1.981 0.369 0.872 1.000 1.000 N 1.581 8 residues pruned to eliminate duplicates Z: 8 16.559 2.088 0.544 0.877 0.857 0.857 CB 1.645 8 residues pruned to eliminate duplicates Z: 7 13.070 2.016 0.728 0.774 0.833 0.667 CB 1.443 7 residues pruned to eliminate duplicates Z: 7 10.506 2.101 0.384 0.716 0.833 0.500 CB 1.455 7 residues pruned to eliminate duplicates Z: 6 5.663 1.643 0.139 0.531 1.000 0.400 O 1.312 Z: 6 6.012 1.612 0.135 0.784 1.000 0.800 CB 1.144 6 residues pruned to eliminate duplicates Z: 6 4.774 1.560 0.389 0.548 1.000 0.200 CB 0.940 6 residues pruned to eliminate duplicates Z: 6 12.603 2.482 -0.022 0.826 1.000 1.000 CB 1.751 Z: 6 17.986 2.520 0.294 0.870 1.000 1.000 CB 1.800 6 residues pruned to eliminate duplicates Z: 6 11.717 2.179 0.342 0.880 1.000 0.800 CB 1.298 5 residues pruned to eliminate duplicates Z: 13 18.259 2.200 0.495 0.771 0.917 0.750 CB 1.375 11 residues pruned to eliminate duplicates Z: 11 18.548 2.137 0.793 0.771 0.800 0.400 N 1.505 11 residues pruned to eliminate duplicates Z: 7 10.575 2.413 0.082 0.657 0.833 0.500 N 1.715 7 residues pruned to eliminate duplicates Z: 10 10.552 2.317 0.160 0.451 0.778 0.556 N 1.769 10 residues pruned to eliminate duplicates Z: 10 19.239 2.192 0.713 0.724 0.889 0.556 N 1.569 18 residues pruned to eliminate duplicates Z: 14 26.313 2.063 0.601 0.830 1.000 0.692 CB 1.661 14 residues pruned to eliminate duplicates Z: 12 20.403 2.228 0.210 0.835 0.909 0.818 N 1.880 12 residues pruned to eliminate duplicates Z: 11 12.799 2.052 0.560 0.478 0.800 0.600 CB 1.616 11 residues pruned to eliminate duplicates Z: 13 6.308 1.857 0.495 0.280 0.583 0.333 CB 1.441 Z: 13 26.254 2.160 0.554 0.833 1.000 0.833 CB 1.694 32 residues pruned to eliminate duplicates Z: 14 17.104 1.938 0.495 0.737 1.000 0.462 CB 1.324 13 residues pruned to eliminate duplicates Z: 7 5.610 1.640 0.318 0.333 1.000 0.167 CB 1.272 6 residues pruned to eliminate duplicates Z: 15 22.509 1.922 0.806 0.754 0.929 0.786 N 1.488 15 residues pruned to eliminate duplicates Z: 9 11.630 2.489 0.326 0.719 0.750 0.625 CB 1.362 8 residues pruned to eliminate duplicates Z: 7 19.403 2.537 0.250 0.817 1.000 0.833 CB 1.897 8 residues pruned to eliminate duplicates Z: 10 14.658 2.275 0.473 0.767 0.889 0.667 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 25.586 2.527 0.557 0.870 1.000 1.000 CB 1.794 9 residues pruned to eliminate duplicates Z: 12 18.427 2.312 0.509 0.793 1.000 0.727 CB 1.232 16 residues pruned to eliminate duplicates Z: 11 24.415 2.481 0.591 0.784 0.900 0.700 CB 1.693 11 residues pruned to eliminate duplicates Z: 10 29.300 2.666 0.402 0.875 1.000 0.778 CB 1.900 10 residues pruned to eliminate duplicates Z: 12 25.685 2.399 0.433 0.817 1.000 0.727 CB 1.711 11 residues pruned to eliminate duplicates Z: 11 23.857 2.465 0.452 0.864 1.000 0.900 CB 1.546 11 residues pruned to eliminate duplicates Z: 6 7.414 2.049 0.617 0.616 0.800 0.600 CB 1.121 6 residues pruned to eliminate duplicates Z: 6 6.974 1.783 0.711 0.574 0.800 0.400 N 1.189 6 residues pruned to eliminate duplicates Z: 12 7.108 1.634 0.374 0.537 0.909 0.545 CB 1.013 10 residues pruned to eliminate duplicates Z: 10 9.854 1.780 0.479 0.806 0.778 0.778 CB 1.229 10 residues pruned to eliminate duplicates Z: 8 4.631 1.864 0.317 0.402 0.571 0.286 N 1.382 8 residues pruned to eliminate duplicates Z: 6 8.383 2.012 0.531 0.492 1.000 0.400 CB 1.227 7 residues pruned to eliminate duplicates Z: 10 9.609 1.655 0.497 0.848 0.889 0.778 CB 1.079 10 residues pruned to eliminate duplicates Z: 6 5.216 1.893 -0.179 0.723 1.000 0.600 O 1.229 6 residues pruned to eliminate duplicates Z: 6 9.680 1.865 0.430 0.534 1.000 0.400 N 1.570 6 residues pruned to eliminate duplicates Z: 9 8.191 1.898 0.136 0.496 0.875 0.500 CB 1.541 8 residues pruned to eliminate duplicates Z: 10 11.017 1.789 0.509 0.588 0.889 0.556 O 1.405 9 residues pruned to eliminate duplicates Z: 6 4.256 1.541 0.714 0.419 0.800 0.400 N 0.980 6 residues pruned to eliminate duplicates Z: 8 8.489 1.918 0.270 0.624 0.857 0.571 O 1.367 8 residues pruned to eliminate duplicates Z: 7 3.412 1.531 0.752 0.206 0.833 0.333 O 0.883 7 residues pruned to eliminate duplicates Z: 8 2.126 1.606 0.851 0.158 0.429 0.286 CB 0.959 Z: 7 5.488 1.908 0.065 0.672 0.833 0.333 CB 1.128 Z: 7 11.363 2.020 0.340 0.795 1.000 0.167 CB 1.324 13 residues pruned to eliminate duplicates Z: 7 5.333 1.988 0.033 0.658 0.667 0.500 CB 1.374 8 residues pruned to eliminate duplicates Z: 7 3.768 1.943 0.030 0.610 0.500 0.500 CB 1.385 7 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 6 F: 6 G: 9 H: 6 I: 7 J: 15 K: 12 L: 9 M: 10 N: 6 CC for partial structure against native data = 10.61 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.640, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.747, Connect. = 0.632 for dens.mod. cycle 2 = 0.300, Contrast = 0.757, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.737, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.725, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.714, Connect. = 0.680 for dens.mod. cycle 6 = 0.300, Contrast = 0.704, Connect. = 0.683 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.692, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1619 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 313 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.109 2.286 0.320 0.778 0.833 0.500 CB 1.411 B: 7 7.945 2.113 0.035 0.758 1.000 0.667 CB 1.178 C: 6 12.242 2.167 0.710 0.863 1.000 1.000 CB 1.084 6 residues pruned to eliminate duplicates D: 8 6.254 2.112 -0.362 0.894 1.000 1.000 CB 1.259 E: 6 11.619 2.194 0.325 0.784 1.000 1.000 CB 1.392 6 1.409 2.018 0.621 0.300 0.400 0.400 CB 0.602 ? F: 6 2.432 2.008 0.562 0.268 0.600 0.400 CB 0.752 G: 9 6.166 2.063 0.520 0.652 0.875 0.875 CB 0.690 H: 9 9.003 2.088 0.049 0.752 0.875 0.875 CB 1.326 9 residues pruned to eliminate duplicates I: 10 15.484 2.232 0.619 0.825 1.000 0.667 CB 1.078 J: 8 18.865 2.219 0.510 0.697 1.000 0.714 N 1.778 7 residues pruned to eliminate duplicates K: 10 5.539 2.132 0.087 0.762 0.889 0.889 CB 0.710 7 residues pruned to eliminate duplicates L: 6 6.449 1.840 0.073 0.827 1.000 0.800 CB 1.101 M: 6 22.519 2.402 0.811 0.869 1.000 0.600 CB 1.691 7 residues pruned to eliminate duplicates N: 6 11.200 2.405 0.071 0.871 1.000 0.800 CB 1.418 6 residues pruned to eliminate duplicates O: 8 10.408 1.948 0.218 0.814 1.000 0.857 N 1.263 P: 9 5.538 1.847 0.540 0.264 0.750 0.375 CB 1.201 Q: 7 5.119 2.295 0.658 0.125 0.500 0.333 N 1.758 R: 7 7.868 1.714 0.184 0.530 1.000 0.667 N 1.537 S: 9 5.067 1.716 0.459 0.209 0.875 0.500 CB 1.154 T: 6 4.083 1.981 0.248 0.709 0.400 0.400 O 1.527 U: 6 4.795 2.376 0.564 0.267 0.600 0.400 CB 1.255 V: 14 12.149 1.997 0.011 0.758 0.846 0.692 CB 1.569 W: 7 5.929 1.871 0.088 0.751 0.833 0.333 CB 1.140 X: 7 4.020 1.645 0.558 0.247 0.833 0.667 N 1.029 Y: 8 5.539 1.693 0.584 0.525 0.714 0.571 CB 1.066 Z: 8 4.868 2.034 0.518 0.341 0.714 0.286 CB 0.992 Z: 6 5.280 1.782 0.516 0.487 0.800 0.600 N 1.106 Z: 11 18.629 2.217 0.533 0.789 0.800 0.700 CB 1.682 22 residues pruned to eliminate duplicates Z: 8 10.571 2.175 0.377 0.745 0.857 0.714 CB 1.251 7 residues pruned to eliminate duplicates Z: 6 10.672 2.213 0.267 0.541 0.800 0.800 N 2.045 6 residues pruned to eliminate duplicates Z: 7 6.468 2.022 0.273 0.668 0.833 0.333 CB 1.054 Z: 8 3.870 1.688 0.285 0.575 0.857 0.857 CB 0.732 Z: 6 5.202 1.800 0.136 0.711 0.800 0.600 CB 1.174 6 residues pruned to eliminate duplicates Z: 6 10.932 2.254 0.404 0.805 0.800 0.800 CB 1.480 6 residues pruned to eliminate duplicates Z: 12 10.847 2.068 0.291 0.647 0.727 0.364 CB 1.468 10 residues pruned to eliminate duplicates Z: 8 6.856 1.868 1.083 0.331 0.714 0.429 N 1.123 Z: 6 3.415 1.902 0.745 0.357 0.400 0.400 O 1.342 Z: 6 5.136 1.508 0.240 0.709 1.000 0.600 N 1.016 Z: 7 3.084 1.358 0.509 0.249 0.833 0.500 O 0.985 Z: 7 2.235 1.998 0.287 0.264 0.333 0.000 CB 1.393 Z: 8 2.730 1.700 0.305 0.071 0.714 0.143 CB 1.139 Z: 7 3.609 1.714 0.134 0.666 0.667 0.500 N 0.976 6 residues pruned to eliminate duplicates Z: 6 8.159 1.882 0.319 0.771 0.800 0.800 CB 1.446 Z: 7 2.527 1.411 0.345 0.356 0.833 0.333 CB 0.762 Z: 6 4.027 1.448 0.761 0.256 0.800 0.600 N 1.168 Z: 11 9.377 2.036 0.070 0.726 1.000 0.500 CB 1.110 11 residues pruned to eliminate duplicates Z: 12 3.163 1.555 0.353 0.216 0.545 0.364 CB 1.162 12 residues pruned to eliminate duplicates Z: 8 3.857 1.467 0.522 0.232 0.714 0.286 CB 1.248 7 1.904 1.606 0.252 0.289 0.667 0.500 CB 0.735 ? Z: 7 4.573 1.865 0.601 0.379 0.833 0.667 N 0.853 Z: 11 4.401 1.307 0.278 0.395 0.900 0.400 N 1.033 6 1.205 1.426 0.263 0.281 0.400 0.400 N 0.958 ? Z: 7 3.687 2.006 -0.032 0.355 0.833 0.667 CB 1.088 Z: 7 4.041 1.840 -0.025 0.589 0.833 0.667 N 1.013 7 residues pruned to eliminate duplicates Z: 10 3.708 1.691 0.928 0.116 0.556 0.333 N 1.108 Z: 8 6.664 2.091 0.121 0.355 0.857 0.429 CB 1.466 Z: 8 5.043 1.718 0.213 0.529 0.714 0.571 N 1.245 Z: 6 4.179 1.137 0.357 0.805 1.000 0.800 N 0.928 6 1.962 1.561 0.022 0.100 0.800 0.400 N 1.146 ? Z: 6 3.517 1.309 0.778 0.425 0.600 0.600 CB 1.218 Using tripeptides from previous cycle as seeds Z: 7 5.415 1.442 0.845 0.391 0.833 0.667 CB 1.119 Z: 6 5.708 1.590 0.562 0.485 0.800 0.800 O 1.304 7 residues pruned to eliminate duplicates Z: 10 13.643 1.785 0.381 0.855 1.000 0.667 N 1.361 9 residues pruned to eliminate duplicates Z: 8 15.353 1.966 0.582 0.856 1.000 0.857 N 1.376 8 residues pruned to eliminate duplicates Z: 8 16.312 1.997 0.562 0.823 0.857 0.857 CB 1.743 8 residues pruned to eliminate duplicates Z: 9 17.180 1.984 0.520 0.865 1.000 0.875 N 1.475 8 residues pruned to eliminate duplicates Z: 11 13.576 1.752 0.560 0.849 1.000 0.400 N 1.164 11 residues pruned to eliminate duplicates Z: 8 4.798 1.932 0.226 0.609 0.571 0.429 CB 1.208 8 residues pruned to eliminate duplicates Z: 9 11.172 2.003 0.444 0.699 0.750 0.625 N 1.519 9 residues pruned to eliminate duplicates Z: 6 4.010 1.562 0.553 0.317 0.800 0.000 CB 1.131 Z: 6 4.855 1.526 0.310 0.636 1.000 0.600 O 0.956 6 residues pruned to eliminate duplicates Z: 6 13.648 2.444 0.226 0.829 1.000 1.000 CB 1.533 6 residues pruned to eliminate duplicates Z: 6 13.282 2.311 0.238 0.849 1.000 1.000 CB 1.539 6 residues pruned to eliminate duplicates Z: 7 10.648 2.138 0.319 0.720 0.833 0.833 CB 1.516 7 residues pruned to eliminate duplicates Z: 14 8.948 2.014 0.315 0.336 0.769 0.385 CB 1.457 14 residues pruned to eliminate duplicates Z: 12 8.872 2.091 0.340 0.390 0.727 0.273 N 1.474 12 residues pruned to eliminate duplicates Z: 7 11.273 2.244 0.509 0.605 0.833 0.500 N 1.476 7 residues pruned to eliminate duplicates Z: 8 18.257 2.206 0.368 0.841 1.000 1.000 N 1.706 8 residues pruned to eliminate duplicates Z: 15 19.965 2.071 0.503 0.699 0.929 0.786 CB 1.540 24 residues pruned to eliminate duplicates Z: 14 19.794 1.883 0.685 0.889 1.000 0.846 N 1.245 14 residues pruned to eliminate duplicates Z: 11 16.950 2.308 0.180 0.642 1.000 0.600 CB 1.723 11 residues pruned to eliminate duplicates Z: 10 11.265 2.062 0.586 0.473 0.778 0.333 CB 1.518 10 residues pruned to eliminate duplicates Z: 13 21.005 2.176 0.325 0.828 1.000 1.000 CB 1.584 13 residues pruned to eliminate duplicates Z: 15 16.051 1.902 0.398 0.717 0.857 0.429 O 1.547 15 residues pruned to eliminate duplicates Z: 10 8.436 1.875 0.463 0.387 1.000 0.444 CB 1.155 9 residues pruned to eliminate duplicates Z: 8 8.244 1.587 0.449 0.577 1.000 0.571 CB 1.258 7 residues pruned to eliminate duplicates Z: 13 21.520 2.274 0.659 0.806 0.917 0.750 CB 1.376 16 residues pruned to eliminate duplicates Z: 7 20.693 2.502 0.352 0.820 1.000 0.833 CB 1.892 7 residues pruned to eliminate duplicates Z: 7 13.306 2.319 0.595 0.565 0.833 0.500 O 1.654 7 residues pruned to eliminate duplicates Z: 7 16.007 2.652 0.373 0.682 0.833 0.667 CB 1.823 7 residues pruned to eliminate duplicates Z: 12 24.010 2.553 0.772 0.717 0.818 0.636 CB 1.607 13 residues pruned to eliminate duplicates Z: 14 18.358 2.215 0.432 0.709 0.923 0.538 CB 1.439 14 residues pruned to eliminate duplicates Z: 11 21.376 2.585 0.349 0.791 0.900 0.800 CB 1.668 11 residues pruned to eliminate duplicates Z: 12 21.726 2.528 0.450 0.727 0.909 0.636 CB 1.603 12 residues pruned to eliminate duplicates Z: 12 15.806 2.426 0.497 0.705 0.818 0.636 CB 1.331 12 residues pruned to eliminate duplicates Z: 14 16.968 2.169 0.525 0.764 0.923 0.923 CB 1.220 14 residues pruned to eliminate duplicates Z: 6 7.209 1.653 0.845 0.475 0.800 0.600 CB 1.356 Z: 8 16.793 1.900 0.739 0.858 1.000 0.714 CB 1.415 12 residues pruned to eliminate duplicates Z: 8 11.497 1.801 0.874 0.754 0.857 0.571 CB 1.198 8 residues pruned to eliminate duplicates Z: 8 12.689 1.937 0.711 0.676 1.000 0.286 CB 1.230 8 residues pruned to eliminate duplicates Z: 6 5.270 1.691 0.463 0.441 0.800 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 7 6.992 1.831 0.503 0.523 0.833 0.667 N 1.216 7 residues pruned to eliminate duplicates Z: 8 5.979 2.080 0.034 0.282 0.857 0.286 N 1.566 Z: 7 6.822 1.951 0.340 0.580 0.667 0.333 CB 1.479 6 residues pruned to eliminate duplicates Z: 10 11.531 1.740 0.431 0.662 1.000 0.667 O 1.329 17 residues pruned to eliminate duplicates Z: 7 8.346 1.964 0.178 0.690 0.833 0.667 O 1.485 7 residues pruned to eliminate duplicates Z: 7 5.234 1.940 0.284 0.501 0.667 0.333 N 1.286 7 residues pruned to eliminate duplicates 7 1.478 1.481 0.509 0.175 0.500 0.000 O 0.800 ? Z: 6 3.076 1.933 1.156 0.100 0.400 0.400 O 1.375 Z: 9 7.983 1.702 0.305 0.825 0.875 0.375 CB 1.096 6 residues pruned to eliminate duplicates Z: 8 4.670 1.789 0.531 0.765 0.571 0.286 CB 0.891 8 residues pruned to eliminate duplicates Z: 8 11.830 1.851 0.262 0.894 1.000 0.286 CB 1.373 16 residues pruned to eliminate duplicates 91 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 11 E: 6 F: 15 G: 12 H: 8 I: 10 J: 11 CC for partial structure against native data = 9.59 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.558, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.658, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.692, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.691, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.688, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.685, Connect. = 0.687 for dens.mod. cycle 7 = 0.300, Contrast = 0.681, Connect. = 0.690 for dens.mod. cycle 8 = 0.300, Contrast = 0.679, Connect. = 0.693 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1598 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.757 2.145 -0.188 0.792 0.800 0.800 CB 1.181 B: 9 15.047 2.388 0.295 0.688 0.875 0.375 CB 1.655 C: 12 18.718 2.555 0.416 0.860 0.818 0.818 CB 1.402 D: 12 27.690 2.363 0.490 0.780 1.000 0.818 CB 1.852 E: 6 13.560 2.189 0.920 0.584 0.800 0.400 O 1.665 6 residues pruned to eliminate duplicates F: 11 9.725 1.745 0.413 0.809 0.800 0.800 CB 1.192 G: 15 7.149 1.904 0.324 0.635 0.786 0.643 CB 0.849 H: 9 12.745 1.843 0.306 0.855 0.875 0.500 N 1.578 7 residues pruned to eliminate duplicates I: 9 20.680 2.461 0.451 0.869 1.000 1.000 CB 1.496 21 residues pruned to eliminate duplicates J: 8 9.144 2.301 0.251 0.893 1.000 1.000 CB 0.862 8 residues pruned to eliminate duplicates K: 6 17.367 2.551 0.542 0.582 1.000 0.600 CB 1.826 7 residues pruned to eliminate duplicates L: 9 3.239 1.764 0.016 0.708 0.625 0.375 CB 0.846 M: 9 16.536 2.576 0.189 0.858 1.000 0.625 CB 1.406 N: 7 6.533 2.285 0.809 0.297 0.500 0.333 N 1.619 O: 12 22.403 2.247 0.410 0.789 1.000 0.818 CB 1.654 12 residues pruned to eliminate duplicates P: 8 14.190 1.990 0.409 0.767 1.000 0.714 CB 1.510 11 residues pruned to eliminate duplicates Q: 10 10.221 2.059 0.219 0.768 0.889 0.778 CB 1.204 R: 10 10.437 2.612 -0.109 0.833 0.778 0.667 CB 1.442 10 residues pruned to eliminate duplicates S: 6 6.687 2.092 -0.273 0.810 1.000 0.800 CB 1.502 5 residues pruned to eliminate duplicates T: 6 4.458 1.904 0.486 0.286 0.600 0.400 CB 1.494 U: 7 10.598 2.540 -0.181 0.800 1.000 0.667 O 1.599 7 residues pruned to eliminate duplicates V: 9 18.035 2.196 0.594 0.844 0.875 0.875 CB 1.548 10 residues pruned to eliminate duplicates W: 8 3.243 1.573 0.442 0.271 0.857 0.429 CB 0.817 X: 6 4.238 1.864 0.298 0.427 0.600 0.600 CB 1.407 Y: 6 2.752 1.655 0.686 0.315 0.600 0.400 CB 0.902 7 residues pruned to eliminate duplicates Z: 6 5.474 1.737 0.274 0.469 1.000 0.800 CB 1.142 5 residues pruned to eliminate duplicates Z: 11 9.965 2.309 -0.188 0.847 1.000 0.900 CB 1.248 11 residues pruned to eliminate duplicates Z: 13 22.993 2.049 0.752 0.799 0.917 0.667 N 1.554 13 residues pruned to eliminate duplicates Z: 6 3.237 1.444 0.390 0.822 1.000 1.000 N 0.545 Z: 6 3.136 1.315 0.363 0.794 0.800 0.800 CB 0.756 6 residues pruned to eliminate duplicates Z: 13 5.939 1.836 0.454 0.302 0.750 0.500 N 1.068 11 residues pruned to eliminate duplicates Z: 10 4.130 1.782 0.399 0.392 0.556 0.444 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 10.826 1.928 0.530 0.653 1.000 0.800 CB 1.424 7 residues pruned to eliminate duplicates Z: 6 6.050 1.832 -0.046 0.799 1.000 0.800 CB 1.192 6 residues pruned to eliminate duplicates Z: 9 5.137 1.656 1.160 0.326 0.500 0.250 N 1.230 Z: 11 6.549 1.818 0.600 0.481 0.600 0.500 CB 1.210 Z: 7 4.042 1.638 0.288 0.871 1.000 0.833 CB 0.570 Z: 9 5.272 1.712 0.180 0.783 0.875 0.375 CB 0.822 7 residues pruned to eliminate duplicates Z: 12 11.876 2.404 0.336 0.747 0.636 0.545 CB 1.405 12 residues pruned to eliminate duplicates Z: 6 2.351 1.554 0.117 0.385 0.800 0.400 CB 0.855 Z: 7 4.640 1.572 0.737 0.234 0.833 0.333 N 1.134 Z: 10 7.621 1.926 0.028 0.800 1.000 0.778 CB 0.988 Z: 6 4.087 1.513 0.383 0.601 0.800 0.800 CB 0.992 Z: 9 19.359 2.268 0.547 0.851 1.000 0.750 CB 1.444 9 residues pruned to eliminate duplicates Z: 13 29.497 2.280 0.613 0.767 1.000 0.750 CB 1.828 14 residues pruned to eliminate duplicates Z: 6 7.668 2.021 0.485 0.664 0.800 0.800 CB 1.226 Z: 12 13.738 2.026 0.036 0.825 1.000 0.636 CB 1.489 10 residues pruned to eliminate duplicates Z: 9 5.178 1.908 0.178 0.572 0.625 0.625 CB 1.215 9 residues pruned to eliminate duplicates Z: 8 3.352 1.593 0.282 0.204 0.714 0.286 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 5.694 1.317 0.864 0.818 1.000 1.000 N 0.787 Z: 7 8.858 1.961 0.581 0.800 0.833 0.667 N 1.077 7 residues pruned to eliminate duplicates Z: 6 5.912 1.675 0.651 0.308 0.800 0.400 O 1.479 Z: 8 4.299 1.726 0.227 0.503 0.857 0.571 CB 0.893 Z: 7 2.695 1.784 1.261 0.083 0.500 0.333 CB 0.936 Z: 12 20.765 2.451 0.668 0.703 0.909 0.727 CB 1.400 8 residues pruned to eliminate duplicates Z: 6 4.782 1.765 0.335 0.590 0.800 0.600 CB 1.042 6 1.948 1.380 0.453 0.473 0.600 0.400 CB 0.744 ? Z: 8 3.041 1.606 0.274 0.337 0.571 0.286 N 1.174 Z: 12 3.783 1.713 0.048 0.190 0.818 0.455 N 1.126 12 residues pruned to eliminate duplicates Z: 6 2.669 1.500 0.170 0.448 0.800 0.600 CB 0.897 Z: 9 4.938 1.693 0.343 0.217 0.875 0.500 CB 1.224 Z: 8 5.043 1.775 0.243 0.424 0.714 0.286 N 1.310 Z: 10 7.375 1.815 0.344 0.514 0.667 0.333 CB 1.491 11 residues pruned to eliminate duplicates Z: 7 2.358 1.361 0.412 0.472 0.667 0.500 CB 0.773 Z: 9 4.943 1.860 0.390 0.239 0.625 0.500 N 1.463 9 residues pruned to eliminate duplicates Z: 6 2.047 1.273 -0.178 0.507 0.800 0.600 C 1.086 Z: 8 4.248 1.427 0.906 0.242 0.714 0.429 C 1.113 Z: 10 2.851 1.210 0.711 0.345 0.667 0.333 CB 0.814 Z: 6 2.134 1.423 0.541 0.100 0.800 0.400 N 0.906 Z: 6 2.317 1.321 0.687 0.339 0.600 0.600 N 0.923 Z: 10 5.567 1.635 0.807 0.294 0.889 0.222 N 0.890 Z: 9 9.981 1.956 0.443 0.545 0.875 0.125 CB 1.366 11 residues pruned to eliminate duplicates Z: 12 2.378 1.480 0.470 0.201 0.545 0.273 CB 0.861 Z: 6 4.090 1.410 0.468 0.567 1.000 0.600 CB 0.828 Z: 9 4.317 1.356 0.916 0.420 0.625 0.500 N 1.022 Z: 7 2.578 1.141 0.293 0.295 1.000 0.500 O 0.897 Z: 10 3.565 1.602 0.009 0.369 0.889 0.333 CB 0.951 Using tripeptides from previous cycle as seeds Z: 6 6.948 1.996 -0.024 0.691 1.000 1.000 CB 1.339 Z: 7 3.834 1.791 -0.105 0.730 1.000 0.833 CB 0.794 12 residues pruned to eliminate duplicates Z: 7 4.570 1.787 0.012 0.622 0.833 0.667 O 1.103 8 residues pruned to eliminate duplicates Z: 6 6.402 1.730 0.069 0.667 1.000 0.800 CB 1.326 9 residues pruned to eliminate duplicates Z: 6 7.547 1.791 0.148 0.633 1.000 0.600 CB 1.449 6 residues pruned to eliminate duplicates Z: 6 5.947 1.845 0.236 0.630 0.800 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 8 4.024 1.659 0.452 0.263 0.714 0.571 CB 1.159 Z: 6 7.072 1.916 0.448 0.489 0.800 0.800 O 1.440 14 residues pruned to eliminate duplicates Z: 10 19.338 2.228 0.434 0.765 1.000 0.444 CB 1.595 10 residues pruned to eliminate duplicates Z: 11 14.293 2.168 0.373 0.645 0.800 0.700 CB 1.657 11 residues pruned to eliminate duplicates Z: 12 15.667 2.047 0.436 0.626 0.909 0.545 CB 1.570 12 residues pruned to eliminate duplicates Z: 12 14.547 2.005 0.088 0.807 1.000 0.818 CB 1.537 12 residues pruned to eliminate duplicates Z: 12 17.149 2.091 0.418 0.734 0.909 0.636 CB 1.555 12 residues pruned to eliminate duplicates Z: 11 18.629 2.156 0.348 0.821 1.000 0.700 CB 1.535 11 residues pruned to eliminate duplicates Z: 9 17.841 2.287 0.489 0.818 0.875 0.750 N 1.606 9 residues pruned to eliminate duplicates Z: 10 12.282 2.125 0.500 0.588 0.778 0.667 CB 1.519 10 residues pruned to eliminate duplicates Z: 13 13.535 1.931 0.542 0.661 0.833 0.417 CB 1.356 13 residues pruned to eliminate duplicates Z: 6 8.706 2.410 -0.113 0.600 1.000 0.600 CB 1.655 Z: 6 15.042 2.479 0.231 0.845 1.000 1.000 CB 1.638 6 residues pruned to eliminate duplicates Z: 7 9.690 2.213 0.147 0.866 1.000 1.000 CB 1.141 7 residues pruned to eliminate duplicates Z: 15 21.489 2.055 0.484 0.816 0.929 0.643 CB 1.542 14 residues pruned to eliminate duplicates Z: 11 24.615 2.359 0.411 0.818 1.000 0.700 CB 1.775 11 residues pruned to eliminate duplicates Z: 15 24.126 2.347 0.263 0.688 1.000 0.500 CB 1.831 15 residues pruned to eliminate duplicates Z: 15 25.320 2.339 0.525 0.694 0.929 0.357 CB 1.711 15 residues pruned to eliminate duplicates Z: 13 19.879 2.174 0.396 0.823 1.000 0.750 CB 1.430 13 residues pruned to eliminate duplicates Z: 16 21.011 2.167 0.359 0.650 0.933 0.600 CB 1.716 15 residues pruned to eliminate duplicates Z: 14 24.408 2.147 0.525 0.794 0.923 0.769 N 1.731 14 residues pruned to eliminate duplicates Z: 17 25.257 2.100 0.595 0.669 1.000 0.500 CB 1.612 17 residues pruned to eliminate duplicates Z: 15 20.496 2.112 0.453 0.756 0.857 0.643 CB 1.658 15 residues pruned to eliminate duplicates Z: 15 23.715 2.307 0.431 0.679 0.929 0.643 CB 1.753 15 residues pruned to eliminate duplicates Z: 13 8.020 2.109 0.345 0.371 0.583 0.250 CB 1.607 13 residues pruned to eliminate duplicates Z: 20 10.327 1.836 0.675 0.331 0.737 0.158 CB 1.257 9 residues pruned to eliminate duplicates Z: 15 20.035 2.208 0.374 0.656 0.857 0.571 CB 1.781 15 residues pruned to eliminate duplicates Z: 11 25.651 2.756 0.194 0.904 1.000 0.800 CB 1.756 13 residues pruned to eliminate duplicates Z: 11 20.522 2.624 0.371 0.811 1.000 0.900 CB 1.376 11 residues pruned to eliminate duplicates Z: 11 16.017 2.397 0.279 0.783 1.000 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 8 20.751 2.497 0.445 0.694 1.000 0.714 CB 1.820 7 residues pruned to eliminate duplicates Z: 12 20.658 2.636 0.304 0.821 0.818 0.818 CB 1.677 12 residues pruned to eliminate duplicates Z: 12 26.983 2.696 0.635 0.756 0.909 0.727 CB 1.616 12 residues pruned to eliminate duplicates Z: 13 21.065 2.439 0.443 0.843 0.833 0.667 CB 1.544 13 residues pruned to eliminate duplicates Z: 12 21.723 2.545 0.548 0.733 0.909 0.727 CB 1.483 13 residues pruned to eliminate duplicates Z: 13 24.363 2.497 0.292 0.887 1.000 1.000 CB 1.573 13 residues pruned to eliminate duplicates Z: 12 19.383 2.689 0.411 0.696 0.818 0.727 CB 1.574 12 residues pruned to eliminate duplicates Z: 7 5.741 2.158 0.196 0.533 0.833 0.500 CB 1.055 Z: 9 14.286 2.011 0.561 0.852 0.750 0.500 CB 1.587 12 residues pruned to eliminate duplicates Z: 9 15.035 2.069 0.499 0.808 0.875 0.625 CB 1.497 10 residues pruned to eliminate duplicates Z: 9 13.145 1.965 0.530 0.829 0.875 0.625 N 1.329 9 residues pruned to eliminate duplicates Z: 6 6.259 2.192 0.462 0.314 0.600 0.200 CB 1.789 6 residues pruned to eliminate duplicates Z: 10 12.269 2.085 0.455 0.682 0.778 0.667 N 1.467 10 residues pruned to eliminate duplicates Z: 10 7.633 1.951 0.176 0.536 0.778 0.333 CB 1.376 Z: 9 16.771 2.118 0.423 0.750 1.000 0.750 CB 1.574 17 residues pruned to eliminate duplicates Z: 8 13.228 2.232 0.214 0.704 1.000 0.571 O 1.534 9 residues pruned to eliminate duplicates Z: 9 13.770 2.098 0.270 0.744 1.000 0.625 O 1.468 9 residues pruned to eliminate duplicates Z: 9 13.581 2.122 0.555 0.378 1.000 0.250 N 1.657 9 residues pruned to eliminate duplicates Z: 11 11.514 1.893 0.401 0.590 0.900 0.700 CB 1.399 11 residues pruned to eliminate duplicates Z: 6 8.254 2.168 0.175 0.680 0.800 0.600 O 1.536 6 residues pruned to eliminate duplicates Z: 6 7.634 1.794 0.721 0.401 1.000 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 12 12.494 1.976 0.301 0.575 0.909 0.364 CB 1.500 11 residues pruned to eliminate duplicates Z: 9 11.460 2.115 0.356 0.867 0.875 0.375 CB 1.181 9 residues pruned to eliminate duplicates Z: 9 9.790 2.251 0.147 0.579 0.750 0.250 O 1.656 9 residues pruned to eliminate duplicates Z: 10 11.236 2.166 0.432 0.717 0.667 0.333 CB 1.488 11 residues pruned to eliminate duplicates Z: 8 7.672 2.212 0.331 0.603 0.571 0.429 O 1.562 8 residues pruned to eliminate duplicates Z: 9 13.787 2.149 0.270 0.832 1.000 0.375 CB 1.340 10 residues pruned to eliminate duplicates Z: 8 8.750 2.129 0.495 0.652 0.714 0.429 CB 1.262 8 residues pruned to eliminate duplicates Z: 10 4.865 2.096 0.276 0.363 0.667 0.444 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 12.313 2.101 0.289 0.637 1.000 0.333 CB 1.333 112 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 6 F: 7 G: 11 H: 6 I: 26 J: 12 K: 9 L: 10 CC for partial structure against native data = 11.86 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.614, Connect. = 0.589 for dens.mod. cycle 1 = 0.300, Contrast = 0.706, Connect. = 0.633 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.718, Connect. = 0.677 for dens.mod. cycle 4 = 0.300, Contrast = 0.709, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.687, Connect. = 0.691 for dens.mod. cycle 8 = 0.300, Contrast = 0.684, Connect. = 0.692 for dens.mod. cycle 9 = 0.300, Contrast = 0.679, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1573 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 21.017 2.551 0.370 0.761 1.000 0.600 CB 1.508 B: 6 11.374 2.492 1.049 0.785 0.800 0.800 CB 0.969 C: 11 21.312 2.552 0.532 0.767 0.900 0.700 CB 1.512 11 residues pruned to eliminate duplicates D: 14 27.838 2.053 0.596 0.889 1.000 0.923 O 1.695 E: 11 6.668 2.211 -0.075 0.826 0.900 0.700 CB 0.863 11 residues pruned to eliminate duplicates F: 9 15.606 1.937 0.754 0.747 0.875 0.875 O 1.488 9 residues pruned to eliminate duplicates G: 9 14.573 2.181 0.424 0.704 1.000 0.625 O 1.378 9 residues pruned to eliminate duplicates H: 12 21.520 2.381 0.559 0.729 1.000 0.455 CB 1.422 11 residues pruned to eliminate duplicates I: 12 15.976 2.290 0.395 0.893 0.909 0.818 CB 1.190 6 residues pruned to eliminate duplicates J: 8 15.312 2.233 0.576 0.690 1.000 0.714 CB 1.382 8 residues pruned to eliminate duplicates K: 8 11.160 1.986 0.919 0.547 0.857 0.857 CB 1.234 8 residues pruned to eliminate duplicates L: 7 5.631 1.658 0.362 0.446 0.833 0.333 CB 1.292 M: 8 6.395 1.864 0.453 0.317 0.714 0.571 CB 1.529 8 residues pruned to eliminate duplicates N: 7 8.359 1.960 0.143 0.860 1.000 0.833 CB 1.120 O: 7 4.162 2.042 0.045 0.454 0.667 0.500 CB 1.252 P: 6 4.801 1.642 0.787 0.464 0.800 0.800 O 0.949 Q: 6 12.206 2.060 0.611 0.790 1.000 0.800 CB 1.275 R: 13 11.602 1.594 0.743 0.647 0.917 0.417 N 1.147 S: 6 9.118 2.223 -0.006 0.869 1.000 0.800 CB 1.347 6 residues pruned to eliminate duplicates T: 10 16.471 2.048 0.573 0.810 0.889 0.556 CB 1.464 U: 9 11.760 1.856 0.603 0.748 0.875 0.750 N 1.279 V: 7 16.541 2.125 0.566 0.709 1.000 0.833 O 1.678 7 residues pruned to eliminate duplicates W: 11 9.207 1.870 0.425 0.586 0.700 0.500 CB 1.437 7 residues pruned to eliminate duplicates X: 10 11.440 2.236 0.263 0.636 1.000 0.444 CB 1.188 10 residues pruned to eliminate duplicates Y: 19 6.416 1.821 0.274 0.279 0.833 0.333 CB 1.004 8 residues pruned to eliminate duplicates Z: 9 15.994 2.058 0.506 0.865 1.000 0.625 N 1.337 17 residues pruned to eliminate duplicates Z: 8 6.483 2.556 0.085 0.447 0.857 0.000 CB 1.088 8 residues pruned to eliminate duplicates Z: 8 15.206 2.683 0.283 0.813 1.000 0.429 CB 1.272 11 residues pruned to eliminate duplicates Z: 7 5.447 1.560 1.084 0.388 0.833 0.500 CB 0.924 Z: 7 6.089 1.695 0.419 0.403 1.000 0.833 CB 1.145 Z: 11 6.103 1.507 0.429 0.546 0.900 0.300 CB 0.951 Z: 10 6.889 1.702 0.290 0.702 0.889 0.556 CB 0.978 Z: 6 2.761 1.737 -0.017 0.480 0.600 0.600 CB 1.231 Z: 6 6.957 2.152 0.702 0.283 0.800 0.600 N 1.357 Z: 7 4.304 1.428 0.463 0.431 0.833 0.333 CB 1.084 Z: 8 7.304 1.850 -0.095 0.885 1.000 0.857 CB 1.190 Z: 6 4.544 2.012 0.534 0.481 0.800 0.800 CB 0.840 6 residues pruned to eliminate duplicates Z: 9 3.355 1.712 0.238 0.343 0.750 0.250 N 0.886 Z: 10 11.918 1.727 0.631 0.847 0.889 0.667 O 1.178 9 residues pruned to eliminate duplicates Z: 10 14.950 2.000 0.513 0.796 0.889 0.556 N 1.429 10 residues pruned to eliminate duplicates Z: 12 9.828 2.391 0.334 0.745 0.909 0.909 CB 0.821 12 residues pruned to eliminate duplicates Z: 14 4.468 1.726 0.079 0.366 0.692 0.385 N 1.110 14 residues pruned to eliminate duplicates Z: 8 13.127 2.204 0.231 0.836 1.000 0.571 CB 1.368 Z: 6 2.529 1.722 0.213 0.335 0.600 0.200 N 1.080 Z: 6 4.123 1.311 0.216 0.673 1.000 1.000 CB 0.986 Z: 9 9.825 1.868 0.285 0.819 1.000 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 14 4.060 1.505 0.623 0.236 0.615 0.308 N 1.019 Z: 7 2.895 1.736 0.328 0.328 0.667 0.500 CB 0.929 Z: 6 2.088 1.264 0.618 0.443 0.600 0.400 CB 0.807 Z: 7 4.221 1.575 0.577 0.248 0.833 0.500 N 1.113 Z: 10 4.678 1.925 0.235 0.229 0.778 0.333 CB 1.157 Z: 7 3.679 1.811 0.309 0.234 0.667 0.167 CA 1.295 Z: 8 4.471 1.726 0.193 0.405 0.857 0.286 N 1.058 Z: 8 17.225 2.322 0.723 0.650 0.857 0.429 N 1.651 7 residues pruned to eliminate duplicates Z: 11 3.439 1.412 0.277 0.318 0.700 0.500 CB 1.053 Z: 6 5.763 1.282 0.535 0.758 1.000 1.000 CA 1.041 Z: 8 3.536 1.689 0.549 0.071 0.714 0.571 CB 1.252 Z: 13 10.013 1.956 0.511 0.819 0.583 0.083 CB 1.271 21 residues pruned to eliminate duplicates 6 1.179 1.256 -0.107 0.328 0.800 0.200 CB 0.710 ? Z: 7 5.947 1.704 0.392 0.389 0.833 0.333 CB 1.381 6 1.187 1.438 0.153 0.290 0.400 0.400 N 1.014 ? Using tripeptides from previous cycle as seeds Z: 7 6.135 1.722 0.193 0.369 1.000 0.667 CB 1.403 7 residues pruned to eliminate duplicates Z: 6 5.113 1.816 0.023 0.448 1.000 0.600 CB 1.298 6 residues pruned to eliminate duplicates Z: 7 6.013 1.703 0.660 0.512 0.833 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 4.596 1.761 -0.024 0.685 1.000 0.800 CB 1.010 Z: 6 5.417 1.824 -0.117 0.600 1.000 0.200 CB 1.369 6 residues pruned to eliminate duplicates Z: 7 3.404 1.829 -0.206 0.594 0.833 0.167 CB 1.050 Z: 7 9.937 1.747 0.452 0.786 1.000 0.833 N 1.244 7 residues pruned to eliminate duplicates Z: 6 4.818 1.838 -0.218 0.627 1.000 0.600 O 1.330 6 residues pruned to eliminate duplicates Z: 7 5.151 1.910 -0.055 0.603 0.833 0.167 CB 1.267 7 residues pruned to eliminate duplicates Z: 8 8.533 2.094 0.091 0.736 0.857 0.714 N 1.332 Z: 10 8.361 1.883 0.066 0.721 0.778 0.667 N 1.462 18 residues pruned to eliminate duplicates Z: 10 17.240 1.967 0.438 0.820 1.000 0.778 N 1.538 10 residues pruned to eliminate duplicates Z: 9 16.913 2.135 0.296 0.901 1.000 0.875 N 1.542 9 residues pruned to eliminate duplicates Z: 11 14.535 2.052 0.499 0.647 0.900 0.600 N 1.447 11 residues pruned to eliminate duplicates Z: 8 20.127 2.225 0.534 0.891 1.000 0.857 N 1.603 9 residues pruned to eliminate duplicates Z: 8 16.268 2.201 0.425 0.868 1.000 0.857 N 1.433 8 residues pruned to eliminate duplicates Z: 11 14.882 1.967 0.565 0.750 0.900 0.500 N 1.359 11 residues pruned to eliminate duplicates Z: 8 14.750 2.088 0.950 0.744 0.857 0.286 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 10.342 2.102 0.334 0.405 0.875 0.875 CB 1.646 6 residues pruned to eliminate duplicates Z: 6 13.259 2.278 0.196 0.850 1.000 1.000 CB 1.612 10 residues pruned to eliminate duplicates Z: 6 11.621 2.232 0.298 0.797 1.000 0.800 CB 1.383 6 residues pruned to eliminate duplicates Z: 6 5.854 2.275 0.545 0.588 0.600 0.600 CB 1.140 6 residues pruned to eliminate duplicates Z: 12 15.211 2.157 0.799 0.385 0.818 0.273 N 1.633 12 residues pruned to eliminate duplicates Z: 10 24.767 2.394 0.860 0.605 0.889 0.444 CB 1.889 10 residues pruned to eliminate duplicates Z: 11 19.461 2.084 0.870 0.543 0.900 0.700 N 1.682 11 residues pruned to eliminate duplicates Z: 12 20.978 2.147 0.704 0.535 1.000 0.818 CB 1.670 12 residues pruned to eliminate duplicates Z: 10 28.969 2.448 0.768 0.591 1.000 0.556 CB 2.046 11 residues pruned to eliminate duplicates Z: 12 14.918 1.982 0.532 0.673 0.818 0.455 N 1.543 12 residues pruned to eliminate duplicates Z: 16 20.476 2.053 0.471 0.639 1.000 0.733 N 1.538 16 residues pruned to eliminate duplicates Z: 15 18.842 2.070 0.299 0.710 0.929 0.571 CB 1.668 15 residues pruned to eliminate duplicates Z: 17 9.355 1.912 0.366 0.348 0.750 0.312 CB 1.408 17 residues pruned to eliminate duplicates Z: 14 6.744 1.962 0.390 0.330 0.538 0.308 N 1.534 14 residues pruned to eliminate duplicates Z: 14 20.622 2.185 0.574 0.536 0.846 0.462 N 1.898 14 residues pruned to eliminate duplicates Z: 7 6.893 1.826 0.636 0.468 0.833 0.167 CB 1.168 7 residues pruned to eliminate duplicates Z: 14 6.849 1.810 0.575 0.326 0.615 0.231 N 1.311 14 residues pruned to eliminate duplicates Z: 17 10.648 1.936 0.425 0.363 0.750 0.312 CB 1.491 17 residues pruned to eliminate duplicates Z: 22 13.001 1.848 0.513 0.405 0.857 0.286 CB 1.308 21 residues pruned to eliminate duplicates Z: 12 25.178 2.498 0.590 0.762 1.000 0.727 CB 1.515 19 residues pruned to eliminate duplicates Z: 7 19.630 2.675 0.474 0.807 1.000 0.667 CB 1.555 7 residues pruned to eliminate duplicates Z: 11 17.253 2.454 0.658 0.555 0.700 0.400 CB 1.817 12 residues pruned to eliminate duplicates Z: 11 9.478 2.193 0.348 0.696 0.800 0.600 CB 1.060 11 residues pruned to eliminate duplicates Z: 9 20.659 2.658 0.671 0.612 0.750 0.500 N 1.972 9 residues pruned to eliminate duplicates Z: 12 25.239 2.526 0.763 0.782 1.000 0.818 CB 1.333 12 residues pruned to eliminate duplicates Z: 11 23.213 2.657 0.654 0.756 0.800 0.600 CB 1.662 11 residues pruned to eliminate duplicates Z: 11 22.817 2.691 0.652 0.751 0.800 0.600 CB 1.621 11 residues pruned to eliminate duplicates Z: 13 20.567 2.387 0.607 0.646 1.000 0.583 CB 1.351 13 residues pruned to eliminate duplicates Z: 12 21.359 2.573 0.471 0.690 0.909 0.636 CB 1.573 12 residues pruned to eliminate duplicates Z: 8 8.828 2.191 -0.029 0.521 1.000 0.571 O 1.536 Z: 8 9.978 2.155 0.139 0.605 0.857 0.429 O 1.622 8 residues pruned to eliminate duplicates Z: 9 8.783 1.948 0.131 0.616 0.875 0.375 CB 1.444 17 residues pruned to eliminate duplicates Z: 10 10.989 1.921 0.435 0.409 1.000 0.444 O 1.461 Z: 8 11.065 2.001 0.011 0.791 1.000 1.000 N 1.601 17 residues pruned to eliminate duplicates Z: 6 3.151 1.494 0.207 0.667 0.800 0.800 CB 0.837 Z: 11 13.121 1.800 0.505 0.786 1.000 0.900 CB 1.191 6 residues pruned to eliminate duplicates Z: 9 14.943 2.173 0.323 0.736 0.875 0.125 CB 1.699 19 residues pruned to eliminate duplicates Z: 10 11.635 2.048 0.246 0.749 0.778 0.667 CB 1.565 10 residues pruned to eliminate duplicates Z: 11 10.786 2.055 0.117 0.598 0.800 0.300 O 1.692 11 residues pruned to eliminate duplicates Z: 11 10.947 2.057 0.352 0.644 0.700 0.500 CB 1.555 11 residues pruned to eliminate duplicates Z: 11 10.904 2.055 0.191 0.658 0.900 0.100 CB 1.352 11 residues pruned to eliminate duplicates Z: 8 8.458 2.179 0.016 0.429 1.000 0.000 CB 1.553 8 residues pruned to eliminate duplicates Z: 8 4.692 2.122 0.133 0.306 0.714 0.143 CB 1.282 8 residues pruned to eliminate duplicates Z: 13 7.290 1.834 0.265 0.440 0.833 0.333 CB 1.158 13 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 7 E: 10 F: 25 G: 11 H: 12 I: 10 J: 6 CC for partial structure against native data = 10.30 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.623, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.734, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.745, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.724, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.678 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.682 for dens.mod. cycle 7 = 0.300, Contrast = 0.688, Connect. = 0.686 for dens.mod. cycle 8 = 0.300, Contrast = 0.681, Connect. = 0.688 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1620 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 301 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.771 2.289 0.685 0.764 0.500 0.500 CB 0.966 B: 9 7.692 2.561 0.419 0.713 0.625 0.625 CB 0.987 7 residues pruned to eliminate duplicates C: 8 2.275 2.063 0.482 0.267 0.429 0.286 CB 0.856 D: 6 6.040 2.309 0.091 0.626 1.000 0.400 CB 0.953 E: 8 14.328 2.204 0.299 0.863 0.857 0.571 CB 1.619 F: 8 20.747 2.422 0.610 0.633 0.857 0.429 O 2.071 G: 12 11.583 2.167 0.156 0.779 0.909 0.727 CB 1.199 H: 7 6.055 1.654 0.838 0.605 0.833 0.833 N 0.883 I: 6 4.452 2.032 0.132 0.341 0.600 0.600 N 1.716 J: 11 17.109 1.994 0.942 0.757 0.900 0.400 N 1.235 17 residues pruned to eliminate duplicates K: 8 4.970 2.212 0.047 0.332 0.714 0.429 CB 1.365 L: 11 17.403 1.935 0.490 0.755 1.000 0.600 CB 1.520 8 residues pruned to eliminate duplicates M: 7 6.202 1.903 0.117 0.503 0.833 0.333 CB 1.427 N: 6 6.445 1.819 0.274 0.746 0.800 0.800 CB 1.248 O: 6 12.154 2.670 0.329 0.813 1.000 0.600 CB 1.167 P: 8 5.719 1.859 0.963 0.370 0.714 0.571 CB 0.953 Q: 6 10.097 1.888 0.419 0.520 1.000 0.400 N 1.652 R: 10 11.771 2.002 0.700 0.681 0.667 0.333 O 1.464 5 residues pruned to eliminate duplicates S: 6 2.007 1.447 0.624 0.368 0.600 0.400 CB 0.733 T: 6 5.989 1.677 0.331 0.822 1.000 1.000 CB 0.908 U: 9 6.831 1.948 0.258 0.533 0.625 0.250 CB 1.526 V: 7 7.524 1.914 0.100 0.763 1.000 0.667 O 1.154 W: 9 5.279 1.691 0.215 0.353 0.750 0.500 N 1.420 X: 6 11.232 1.874 0.518 0.887 1.000 1.000 O 1.273 7 residues pruned to eliminate duplicates Y: 8 5.444 1.563 0.383 0.525 1.000 0.571 CB 0.929 Z: 12 13.693 2.335 0.403 0.682 0.909 0.636 CB 1.173 6 residues pruned to eliminate duplicates Z: 11 12.993 2.196 0.188 0.784 1.000 0.800 CB 1.227 11 residues pruned to eliminate duplicates Z: 7 3.830 1.609 0.112 0.520 0.833 0.667 CB 1.028 Z: 7 9.926 1.828 0.425 0.836 1.000 0.667 O 1.165 7 residues pruned to eliminate duplicates Z: 6 3.733 1.775 0.128 0.389 0.800 0.400 N 1.172 Z: 14 7.454 1.723 0.406 0.453 0.769 0.308 CB 1.164 12 residues pruned to eliminate duplicates Z: 13 22.863 2.112 0.445 0.802 1.000 0.750 CB 1.661 11 residues pruned to eliminate duplicates Z: 6 5.261 1.529 0.641 0.600 0.800 0.600 CB 1.065 Z: 7 5.964 1.437 0.696 0.652 0.833 0.500 N 1.040 Z: 10 10.240 2.251 -0.065 0.801 1.000 0.889 CB 1.247 10 residues pruned to eliminate duplicates Z: 6 2.337 1.406 0.247 0.313 0.600 0.400 O 1.223 Z: 12 11.288 2.010 0.107 0.851 0.909 0.727 CB 1.246 11 residues pruned to eliminate duplicates Z: 9 3.476 1.481 0.473 0.285 0.625 0.375 CB 1.148 Z: 8 14.989 2.046 0.570 0.874 0.857 0.857 N 1.498 Z: 10 5.392 1.899 0.408 0.569 0.556 0.444 CB 1.132 Z: 7 2.297 1.644 0.127 0.274 0.833 0.333 CB 0.785 7 residues pruned to eliminate duplicates Z: 7 6.070 2.304 0.690 0.391 0.833 0.333 CB 0.857 Z: 10 16.252 2.323 0.671 0.470 0.889 0.556 N 1.619 12 residues pruned to eliminate duplicates Z: 7 5.206 1.735 0.747 0.452 0.667 0.500 CB 1.105 Z: 7 3.757 1.467 0.327 0.606 0.833 0.667 CB 0.855 Z: 6 2.951 1.281 0.833 0.407 0.800 0.400 N 0.774 Z: 6 2.528 1.204 0.104 0.652 0.800 0.800 O 0.923 6 1.924 1.243 0.690 0.292 0.600 0.600 CB 0.862 ? Z: 7 7.763 1.970 0.270 0.605 0.833 0.667 O 1.376 10 residues pruned to eliminate duplicates Z: 8 9.812 1.967 0.293 0.755 0.857 0.286 N 1.356 Z: 7 5.446 1.798 0.212 0.632 0.667 0.500 O 1.351 7 residues pruned to eliminate duplicates Z: 10 4.621 1.870 0.182 0.608 0.556 0.556 CB 1.131 Z: 7 3.574 1.654 -0.067 0.291 1.000 0.333 N 1.196 Z: 6 3.516 1.281 0.537 0.475 0.800 0.400 N 1.024 Z: 6 7.201 1.847 0.503 0.473 0.800 0.400 CB 1.489 Z: 8 8.015 2.008 0.365 0.348 0.857 0.571 CB 1.521 7 residues pruned to eliminate duplicates Z: 10 6.517 1.828 0.177 0.454 0.778 0.444 CB 1.361 Z: 6 4.300 1.182 0.449 0.735 1.000 0.600 N 0.910 Z: 8 3.011 1.566 0.364 0.540 0.714 0.429 N 0.718 Z: 10 6.274 1.766 0.300 0.640 0.667 0.444 CB 1.199 Using tripeptides from previous cycle as seeds Z: 6 2.647 1.444 0.422 0.409 0.800 0.400 CB 0.793 Z: 6 10.804 1.713 0.847 0.604 1.000 0.600 O 1.384 7 residues pruned to eliminate duplicates Z: 7 7.029 1.588 0.423 0.811 1.000 0.833 CB 0.969 7 residues pruned to eliminate duplicates Z: 7 7.638 1.565 0.513 0.701 1.000 0.667 CB 1.097 7 residues pruned to eliminate duplicates Z: 6 3.153 1.782 0.029 0.270 0.800 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 6 6.446 1.850 0.302 0.474 0.800 0.600 CB 1.537 6 residues pruned to eliminate duplicates Z: 6 4.929 1.744 0.175 0.290 1.000 0.800 CB 1.361 6 residues pruned to eliminate duplicates Z: 6 4.901 1.688 0.365 0.250 1.000 0.800 CB 1.268 6 residues pruned to eliminate duplicates Z: 9 4.462 1.661 -0.045 0.521 0.750 0.375 CB 1.300 Z: 7 8.664 1.838 0.196 0.794 0.833 0.667 N 1.491 8 residues pruned to eliminate duplicates Z: 8 9.464 1.667 0.539 0.827 0.857 0.714 N 1.225 8 residues pruned to eliminate duplicates Z: 6 3.405 1.679 0.293 0.668 0.800 0.400 CB 0.751 6 residues pruned to eliminate duplicates Z: 8 9.560 2.006 0.584 0.410 0.857 0.286 N 1.457 8 residues pruned to eliminate duplicates Z: 10 10.587 1.760 0.725 0.616 0.778 0.333 N 1.339 18 residues pruned to eliminate duplicates Z: 9 12.131 1.909 0.215 0.766 1.000 0.375 O 1.461 9 residues pruned to eliminate duplicates Z: 9 15.215 2.045 0.587 0.640 1.000 0.375 CB 1.454 9 residues pruned to eliminate duplicates Z: 7 10.291 2.214 0.295 0.768 0.833 0.833 CB 1.387 7 residues pruned to eliminate duplicates Z: 8 9.266 2.164 0.375 0.584 0.857 0.571 N 1.267 8 residues pruned to eliminate duplicates Z: 11 10.025 1.703 0.640 0.688 0.800 0.600 CB 1.194 11 residues pruned to eliminate duplicates Z: 10 13.218 1.954 0.325 0.747 1.000 0.667 N 1.364 18 residues pruned to eliminate duplicates Z: 8 16.827 2.386 0.421 0.793 0.857 0.714 N 1.693 8 residues pruned to eliminate duplicates Z: 14 20.625 2.100 0.478 0.803 0.923 0.615 O 1.532 15 residues pruned to eliminate duplicates Z: 12 14.994 2.097 0.615 0.728 0.909 0.545 O 1.196 12 residues pruned to eliminate duplicates Z: 13 15.320 2.122 0.712 0.505 0.833 0.417 CB 1.453 13 residues pruned to eliminate duplicates Z: 11 16.765 2.214 0.645 0.519 0.900 0.700 N 1.586 11 residues pruned to eliminate duplicates Z: 12 19.475 2.272 0.757 0.524 0.818 0.636 CB 1.756 11 residues pruned to eliminate duplicates Z: 11 20.638 2.255 0.339 0.802 0.900 0.500 CB 1.844 11 residues pruned to eliminate duplicates Z: 14 22.423 2.133 0.724 0.652 0.846 0.615 N 1.734 14 residues pruned to eliminate duplicates Z: 14 21.288 2.160 0.461 0.691 0.923 0.538 N 1.702 15 residues pruned to eliminate duplicates Z: 14 27.501 2.084 0.613 0.832 1.000 0.692 N 1.703 14 residues pruned to eliminate duplicates Z: 13 19.581 2.159 0.419 0.866 0.917 0.750 CB 1.474 13 residues pruned to eliminate duplicates Z: 18 9.251 1.854 0.474 0.371 0.824 0.529 CB 1.145 18 residues pruned to eliminate duplicates Z: 12 5.498 1.511 0.137 0.388 0.909 0.364 CB 1.195 Z: 8 4.690 1.370 0.321 0.592 0.857 0.571 O 1.047 8 residues pruned to eliminate duplicates Z: 11 18.074 2.516 0.645 0.740 0.900 0.600 CB 1.237 10 residues pruned to eliminate duplicates Z: 9 25.682 2.593 0.631 0.856 1.000 0.625 CB 1.582 11 residues pruned to eliminate duplicates Z: 8 21.823 2.732 0.566 0.844 1.000 0.714 CB 1.435 8 residues pruned to eliminate duplicates Z: 10 15.380 2.388 0.573 0.529 1.000 0.444 CB 1.327 10 residues pruned to eliminate duplicates Z: 12 23.941 2.472 0.562 0.632 1.000 0.727 CB 1.651 9 residues pruned to eliminate duplicates Z: 11 29.663 2.582 0.699 0.859 1.000 0.900 CB 1.573 12 residues pruned to eliminate duplicates Z: 12 22.897 2.516 0.468 0.776 0.909 0.727 CB 1.611 12 residues pruned to eliminate duplicates Z: 8 4.012 2.275 0.859 0.256 0.571 0.429 CB 0.830 7 residues pruned to eliminate duplicates Z: 8 8.375 1.956 0.019 0.681 0.857 0.714 O 1.569 7 residues pruned to eliminate duplicates Z: 6 11.308 2.011 0.234 0.786 1.000 0.800 O 1.584 6 residues pruned to eliminate duplicates Z: 9 9.356 1.857 0.202 0.683 1.000 0.750 CB 1.253 9 residues pruned to eliminate duplicates Z: 11 6.951 1.778 0.459 0.353 0.700 0.300 O 1.420 10 residues pruned to eliminate duplicates Z: 10 10.838 1.800 0.692 0.678 0.778 0.667 N 1.295 7 residues pruned to eliminate duplicates Z: 9 9.013 1.823 0.577 0.637 0.750 0.375 N 1.301 9 residues pruned to eliminate duplicates Z: 14 8.953 1.663 0.381 0.468 0.846 0.385 N 1.320 11 residues pruned to eliminate duplicates Z: 13 5.336 1.492 0.627 0.330 0.833 0.333 CB 0.918 12 residues pruned to eliminate duplicates Z: 7 9.618 2.001 0.234 0.859 0.833 0.500 CB 1.404 Z: 12 16.290 1.830 0.542 0.839 0.909 0.545 O 1.430 30 residues pruned to eliminate duplicates Z: 11 11.462 1.968 0.166 0.781 0.800 0.700 O 1.541 11 residues pruned to eliminate duplicates Z: 11 13.105 2.032 0.276 0.757 0.900 0.500 CB 1.413 11 residues pruned to eliminate duplicates Z: 10 13.319 2.139 0.204 0.704 0.889 0.111 N 1.611 10 residues pruned to eliminate duplicates Z: 8 11.987 2.340 0.321 0.658 0.714 0.286 CB 1.771 8 residues pruned to eliminate duplicates Z: 11 13.747 1.985 0.714 0.600 0.900 0.400 N 1.291 11 residues pruned to eliminate duplicates Z: 6 4.790 1.557 0.491 0.694 0.800 0.600 CB 0.967 111 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 6 F: 8 G: 10 H: 14 I: 12 J: 12 K: 14 L: 11 CC for partial structure against native data = 10.55 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.631, Connect. = 0.582 for dens.mod. cycle 1 = 0.300, Contrast = 0.732, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.741, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.726, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.712, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.693, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.680, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.686 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1628 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.210 1.857 0.393 0.745 0.800 0.800 O 1.251 B: 9 13.353 2.405 0.710 0.805 0.875 0.625 CB 1.006 C: 9 6.062 1.824 0.936 0.242 0.750 0.250 CB 1.090 D: 11 17.262 2.251 0.396 0.709 0.800 0.700 N 1.796 E: 8 10.669 2.308 0.448 0.512 1.000 0.429 CB 1.193 F: 8 19.104 2.415 0.827 0.736 0.857 0.571 N 1.544 9 residues pruned to eliminate duplicates G: 12 28.710 2.081 0.776 0.865 1.000 0.818 O 1.716 11 residues pruned to eliminate duplicates H: 8 9.629 2.174 0.903 0.328 0.714 0.286 CB 1.487 I: 10 23.277 2.561 0.697 0.882 1.000 0.889 CB 1.292 J: 12 18.481 2.219 0.135 0.835 1.000 0.909 O 1.658 11 residues pruned to eliminate duplicates K: 13 27.954 2.118 0.632 0.880 1.000 0.833 O 1.691 13 residues pruned to eliminate duplicates L: 6 9.761 1.959 0.335 0.822 1.000 0.600 CB 1.263 M: 8 6.319 1.807 0.000 0.694 1.000 0.429 CB 1.107 8 residues pruned to eliminate duplicates N: 6 3.537 1.797 0.881 0.238 0.800 0.600 CB 0.792 O: 11 14.573 2.598 0.077 0.853 1.000 0.800 CB 1.218 8 residues pruned to eliminate duplicates P: 8 2.828 1.748 0.172 0.708 0.714 0.429 CB 0.604 Q: 9 14.871 2.260 0.512 0.702 0.750 0.750 O 1.707 8 residues pruned to eliminate duplicates R: 6 2.681 1.831 0.499 0.543 0.400 0.400 CB 1.047 S: 9 5.854 1.921 0.121 0.720 0.625 0.500 O 1.260 6 residues pruned to eliminate duplicates T: 12 12.554 2.539 0.021 0.855 1.000 0.818 CB 1.077 12 residues pruned to eliminate duplicates U: 10 9.030 1.732 0.206 0.854 0.889 0.889 CB 1.198 V: 7 4.027 1.741 0.251 0.410 0.667 0.500 CB 1.244 W: 6 2.972 1.721 0.132 0.315 0.600 0.400 CB 1.395 X: 7 5.696 1.714 0.544 0.511 0.667 0.500 CB 1.304 7 residues pruned to eliminate duplicates Y: 6 5.321 1.502 0.585 0.634 0.800 0.600 CB 1.102 Z: 6 3.322 2.023 0.768 0.296 0.400 0.400 CB 1.304 Z: 8 8.495 1.913 0.247 0.568 1.000 0.429 CB 1.260 8 residues pruned to eliminate duplicates Z: 8 4.999 1.599 0.377 0.677 0.571 0.571 O 1.275 Z: 6 2.488 1.410 0.272 0.591 1.000 0.600 N 0.569 Z: 8 4.492 1.859 0.076 0.431 0.857 0.429 CB 1.064 Z: 9 8.792 2.105 0.047 0.486 0.875 0.500 N 1.634 8 residues pruned to eliminate duplicates Z: 12 18.147 2.201 0.262 0.765 1.000 0.636 CB 1.558 Z: 6 3.163 1.363 0.435 0.550 1.000 0.600 CB 0.689 Z: 6 5.489 2.053 -0.162 0.539 1.000 0.600 O 1.372 Z: 7 5.902 1.968 0.427 0.370 0.667 0.333 N 1.480 Z: 6 3.942 1.759 0.408 0.294 0.600 0.400 CB 1.494 Z: 6 2.974 1.096 0.786 0.534 0.800 0.800 N 0.821 Z: 8 27.227 2.380 0.929 0.823 1.000 0.857 N 1.694 14 residues pruned to eliminate duplicates Z: 6 8.408 2.173 -0.085 0.571 1.000 0.600 N 1.764 Z: 6 3.326 1.195 0.012 0.792 1.000 1.000 O 0.952 8 1.651 1.612 0.360 0.131 0.429 0.286 N 1.052 ? Z: 11 13.450 2.173 0.621 0.470 0.700 0.400 N 1.778 11 residues pruned to eliminate duplicates Z: 8 3.722 1.425 0.494 0.278 0.714 0.429 O 1.190 Z: 6 4.040 2.121 0.679 0.221 0.800 0.600 CB 0.880 Z: 7 2.856 1.252 0.483 0.407 0.667 0.667 CB 1.039 6 1.837 1.578 -0.095 0.251 1.000 0.200 N 0.766 ? 7 1.598 1.130 0.257 0.444 0.667 0.333 CB 0.730 ? Z: 6 3.784 1.272 0.610 0.300 1.000 0.800 N 1.033 Z: 7 4.496 1.485 0.774 0.301 0.667 0.500 CB 1.305 Using tripeptides from previous cycle as seeds Z: 6 6.099 1.892 0.455 0.392 0.800 0.400 CB 1.388 6 residues pruned to eliminate duplicates Z: 6 2.718 1.718 0.167 0.408 0.600 0.600 O 1.112 6 residues pruned to eliminate duplicates Z: 6 5.168 1.917 0.357 0.358 0.800 0.200 N 1.295 Z: 6 4.491 1.517 0.082 0.755 1.000 1.000 CB 0.975 Z: 6 7.115 1.821 0.467 0.707 0.800 0.600 O 1.234 12 residues pruned to eliminate duplicates Z: 8 7.221 1.667 0.416 0.794 0.857 0.429 CB 1.043 Z: 8 8.296 1.587 0.518 0.783 0.857 0.714 CB 1.183 8 residues pruned to eliminate duplicates Z: 9 13.759 1.896 0.505 0.843 0.875 0.750 O 1.450 10 residues pruned to eliminate duplicates Z: 8 14.562 2.010 0.309 0.806 1.000 0.714 N 1.602 8 residues pruned to eliminate duplicates Z: 7 8.654 2.093 0.000 0.645 0.833 0.500 N 1.768 7 residues pruned to eliminate duplicates Z: 10 10.332 1.857 0.285 0.599 0.889 0.556 N 1.477 10 residues pruned to eliminate duplicates Z: 9 10.117 1.952 0.203 0.741 0.875 0.500 N 1.403 9 residues pruned to eliminate duplicates Z: 9 15.943 1.961 0.445 0.844 1.000 0.750 N 1.479 9 residues pruned to eliminate duplicates Z: 11 10.467 1.783 0.334 0.777 1.000 0.800 N 1.090 11 residues pruned to eliminate duplicates Z: 7 2.390 1.843 0.314 0.119 0.500 0.167 N 1.301 7 residues pruned to eliminate duplicates Z: 12 19.074 2.294 0.479 0.510 0.909 0.636 CB 1.845 12 residues pruned to eliminate duplicates Z: 12 20.579 2.345 0.521 0.535 0.909 0.636 N 1.850 12 residues pruned to eliminate duplicates Z: 13 18.326 2.224 0.689 0.514 0.833 0.583 N 1.666 13 residues pruned to eliminate duplicates Z: 12 20.002 2.298 0.552 0.535 0.909 0.545 CB 1.798 12 residues pruned to eliminate duplicates Z: 8 12.342 2.234 0.723 0.511 0.714 0.571 N 1.678 8 residues pruned to eliminate duplicates Z: 11 23.549 2.338 0.672 0.720 0.800 0.700 CB 1.951 11 residues pruned to eliminate duplicates Z: 15 22.933 2.149 0.577 0.680 1.000 0.786 CB 1.533 15 residues pruned to eliminate duplicates Z: 15 19.964 2.138 0.609 0.661 0.857 0.786 N 1.559 15 residues pruned to eliminate duplicates Z: 13 30.128 2.290 0.665 0.786 1.000 0.917 CB 1.774 13 residues pruned to eliminate duplicates Z: 12 30.769 2.408 0.516 0.826 1.000 1.000 CB 1.916 12 residues pruned to eliminate duplicates Z: 13 21.434 2.064 0.711 0.563 1.000 0.500 CB 1.647 14 residues pruned to eliminate duplicates Z: 10 13.543 2.373 0.506 0.767 0.889 0.778 CB 1.122 15 residues pruned to eliminate duplicates Z: 9 21.490 2.577 0.550 0.889 1.000 0.875 CB 1.370 9 residues pruned to eliminate duplicates Z: 9 16.508 2.458 0.646 0.637 0.875 0.375 CB 1.450 9 residues pruned to eliminate duplicates Z: 9 15.480 2.598 0.638 0.711 0.750 0.375 CB 1.416 10 residues pruned to eliminate duplicates Z: 14 14.963 2.200 0.496 0.781 0.923 0.692 CB 1.066 12 residues pruned to eliminate duplicates Z: 13 20.667 2.262 0.526 0.824 0.917 0.833 CB 1.424 13 residues pruned to eliminate duplicates Z: 9 14.183 2.604 0.104 0.676 0.875 0.375 CB 1.696 9 residues pruned to eliminate duplicates Z: 10 20.211 2.494 0.512 0.799 0.889 0.889 CB 1.547 10 residues pruned to eliminate duplicates Z: 8 8.496 2.467 0.511 0.499 0.571 0.286 CB 1.509 7 residues pruned to eliminate duplicates Z: 6 2.285 2.122 0.070 0.354 0.600 0.400 CB 0.879 5 residues pruned to eliminate duplicates Z: 6 8.548 1.931 0.039 0.816 1.000 1.000 O 1.448 5 residues pruned to eliminate duplicates Z: 8 6.584 1.786 0.072 0.809 0.857 0.571 O 1.159 8 residues pruned to eliminate duplicates Z: 13 9.319 1.764 0.760 0.362 0.667 0.333 N 1.507 Z: 7 11.695 1.913 0.527 0.733 1.000 0.667 CB 1.325 14 residues pruned to eliminate duplicates Z: 8 12.590 1.780 0.807 0.751 1.000 0.714 N 1.183 Z: 6 10.400 1.839 0.930 0.699 0.800 0.600 O 1.367 6 residues pruned to eliminate duplicates Z: 6 2.467 1.383 0.802 0.163 0.800 0.000 CB 0.835 6 1.824 1.113 0.178 0.573 0.800 0.800 CB 0.725 ? Z: 6 3.791 1.878 -0.059 0.682 0.600 0.400 O 1.353 6 residues pruned to eliminate duplicates Z: 8 7.268 1.913 0.262 0.768 0.714 0.286 CB 1.257 8 residues pruned to eliminate duplicates Z: 9 10.073 1.973 0.169 0.753 0.875 0.625 N 1.409 7 residues pruned to eliminate duplicates Z: 8 8.633 2.062 0.194 0.700 0.714 0.429 N 1.545 8 residues pruned to eliminate duplicates Z: 9 8.605 1.950 0.265 0.827 0.750 0.250 N 1.239 9 residues pruned to eliminate duplicates Z: 12 8.956 1.834 0.156 0.567 0.909 0.091 CB 1.313 9 residues pruned to eliminate duplicates Z: 6 10.556 1.637 1.061 0.707 1.000 0.200 O 1.160 8 residues pruned to eliminate duplicates Z: 8 9.368 1.924 0.483 0.792 0.714 0.714 O 1.345 8 residues pruned to eliminate duplicates Z: 11 9.511 1.755 0.427 0.856 0.800 0.600 CB 1.107 11 residues pruned to eliminate duplicates 88 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 8 F: 9 G: 12 H: 14 I: 8 J: 11 CC for partial structure against native data = 9.01 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.598, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.709, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.727, Connect. = 0.655 for dens.mod. cycle 3 = 0.300, Contrast = 0.711, Connect. = 0.663 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.679 for dens.mod. cycle 7 = 0.300, Contrast = 0.681, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.686 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1634 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.187 2.328 0.779 0.860 0.857 0.857 CB 1.189 B: 13 16.162 1.986 0.350 0.808 1.000 0.833 O 1.330 C: 8 15.951 2.253 0.385 0.874 1.000 0.857 CB 1.406 D: 13 23.319 2.097 0.444 0.858 1.000 0.833 N 1.638 10 residues pruned to eliminate duplicates E: 9 29.037 2.416 0.592 0.855 1.000 0.625 O 1.970 13 residues pruned to eliminate duplicates F: 11 29.254 2.439 0.435 0.849 1.000 0.800 N 1.959 12 residues pruned to eliminate duplicates G: 8 8.506 2.400 0.308 0.832 1.000 0.857 CB 0.769 H: 8 9.376 1.974 0.395 0.866 0.857 0.857 CB 1.099 I: 11 8.398 1.949 0.392 0.813 0.900 0.700 CB 0.828 11 residues pruned to eliminate duplicates J: 9 9.346 1.918 0.119 0.736 1.000 0.500 CB 1.245 9 residues pruned to eliminate duplicates K: 10 21.251 2.385 0.357 0.837 1.000 0.889 N 1.636 10 residues pruned to eliminate duplicates L: 9 8.246 2.375 0.310 0.581 0.750 0.500 CB 1.156 5 residues pruned to eliminate duplicates M: 7 5.765 1.761 0.434 0.444 0.833 0.500 CB 1.185 N: 9 5.080 1.887 -0.002 0.809 0.750 0.500 CB 0.971 8 residues pruned to eliminate duplicates O: 6 6.596 1.990 0.493 0.714 1.000 0.600 CB 0.818 P: 8 2.703 1.547 0.205 0.807 0.714 0.571 CB 0.587 Q: 8 5.277 1.933 0.162 0.650 0.714 0.429 O 1.081 8 residues pruned to eliminate duplicates R: 7 4.562 1.927 0.024 0.391 0.667 0.500 CB 1.589 S: 7 2.448 1.816 -0.215 0.589 0.833 0.500 CB 0.772 T: 7 6.469 1.728 0.159 0.798 1.000 0.667 CB 1.015 U: 6 2.392 1.503 0.734 0.297 0.600 0.400 N 0.858 V: 7 6.666 1.812 0.441 0.522 0.833 0.500 CB 1.224 7 residues pruned to eliminate duplicates W: 8 5.589 1.648 0.626 0.328 0.714 0.429 CB 1.333 X: 7 8.717 2.548 0.014 0.563 0.833 0.500 CB 1.556 6 residues pruned to eliminate duplicates Y: 13 20.654 2.090 0.420 0.865 0.917 0.833 CB 1.606 13 residues pruned to eliminate duplicates Z: 13 18.088 2.056 0.359 0.798 0.917 0.500 N 1.570 12 residues pruned to eliminate duplicates Z: 8 5.932 1.900 0.343 0.515 0.714 0.571 CB 1.212 Z: 7 9.346 2.183 0.489 0.472 0.667 0.500 CB 1.812 Z: 14 13.552 2.003 0.388 0.409 0.923 0.538 O 1.612 14 residues pruned to eliminate duplicates Z: 6 11.520 2.047 0.399 0.694 1.000 0.800 N 1.507 6 residues pruned to eliminate duplicates Z: 12 30.351 2.260 0.790 0.812 1.000 0.727 N 1.724 13 residues pruned to eliminate duplicates Z: 7 7.131 2.064 0.881 0.221 0.667 0.500 O 1.559 Z: 6 2.692 1.647 -0.024 0.451 0.600 0.400 CB 1.313 Z: 7 2.985 1.653 0.367 0.448 0.667 0.667 N 0.853 Z: 11 10.872 2.169 0.127 0.422 0.900 0.600 O 1.694 11 residues pruned to eliminate duplicates Z: 6 2.396 1.665 0.105 0.298 0.800 0.400 CB 0.912 Z: 17 17.485 1.981 0.367 0.507 0.938 0.438 O 1.710 17 residues pruned to eliminate duplicates Z: 7 6.592 1.688 0.476 0.516 1.000 0.500 CB 1.062 Z: 6 5.144 1.620 0.409 0.479 1.000 0.600 CB 1.029 6 residues pruned to eliminate duplicates Z: 6 4.996 1.640 0.568 0.294 0.800 0.800 O 1.367 Z: 9 5.167 1.544 0.305 0.484 1.000 0.375 CB 0.922 Z: 20 12.475 1.927 0.372 0.393 0.789 0.474 CB 1.535 20 residues pruned to eliminate duplicates Z: 6 2.083 1.355 0.027 0.299 0.800 0.600 O 1.047 Z: 7 5.104 1.578 0.430 0.637 1.000 0.667 CB 0.812 7 residues pruned to eliminate duplicates Z: 6 2.147 1.518 -0.111 0.436 0.800 0.400 N 0.950 Z: 8 3.809 1.858 0.091 0.209 0.714 0.571 CB 1.401 Z: 6 4.076 1.531 0.404 0.668 1.000 0.800 N 0.726 Z: 13 10.042 1.832 0.471 0.411 0.917 0.417 CB 1.288 Z: 9 9.848 2.164 0.824 0.492 0.625 0.500 CB 1.423 Z: 8 2.789 1.546 0.415 0.207 0.714 0.286 CB 0.954 Z: 9 5.629 1.693 0.557 0.307 0.750 0.375 N 1.248 Z: 6 4.768 1.674 0.337 0.623 0.800 0.600 CB 1.061 Z: 10 3.390 1.724 0.254 0.451 0.667 0.444 CB 0.824 7 residues pruned to eliminate duplicates Z: 15 11.109 1.992 0.208 0.544 0.857 0.643 O 1.378 15 residues pruned to eliminate duplicates Z: 10 4.105 1.893 0.595 0.158 0.556 0.222 CB 1.240 Using tripeptides from previous cycle as seeds Z: 8 2.748 1.359 0.542 0.251 0.571 0.143 CB 1.155 6 1.986 1.158 0.614 0.231 0.800 0.400 N 0.813 ? Z: 6 5.511 1.758 0.663 0.263 1.000 0.400 CB 1.105 6 residues pruned to eliminate duplicates Z: 7 8.567 1.817 0.809 0.516 0.833 0.500 CB 1.256 7 residues pruned to eliminate duplicates Z: 7 7.790 1.782 0.411 0.739 1.000 0.500 N 1.021 Z: 7 6.401 1.808 0.155 0.726 0.833 0.333 N 1.225 7 residues pruned to eliminate duplicates Z: 6 8.514 1.914 0.065 0.736 1.000 0.600 CB 1.510 6 residues pruned to eliminate duplicates Z: 8 10.663 1.652 0.567 0.851 1.000 0.714 CB 1.152 Z: 7 7.208 1.574 0.610 0.799 1.000 0.500 CB 0.894 7 residues pruned to eliminate duplicates Z: 6 3.113 1.700 0.507 0.688 0.400 0.400 N 1.144 6 residues pruned to eliminate duplicates Z: 9 6.325 1.868 0.545 0.249 0.750 0.125 O 1.379 Z: 9 14.991 2.098 0.565 0.814 0.750 0.625 CB 1.637 9 residues pruned to eliminate duplicates Z: 9 15.582 2.061 0.482 0.812 0.875 0.875 N 1.571 9 residues pruned to eliminate duplicates Z: 10 13.985 2.035 0.192 0.818 0.889 0.778 N 1.640 10 residues pruned to eliminate duplicates Z: 8 13.337 2.237 0.498 0.710 0.714 0.571 N 1.742 8 residues pruned to eliminate duplicates Z: 9 13.660 2.023 0.558 0.581 0.875 0.625 CB 1.620 9 residues pruned to eliminate duplicates Z: 8 20.170 2.204 0.589 0.875 0.857 0.857 CB 1.847 8 residues pruned to eliminate duplicates Z: 8 15.957 2.482 0.482 0.701 0.714 0.571 N 1.910 8 residues pruned to eliminate duplicates Z: 13 30.540 2.246 0.604 0.814 1.000 0.417 N 1.863 11 residues pruned to eliminate duplicates Z: 9 27.747 2.388 0.583 0.847 1.000 0.500 N 1.927 9 residues pruned to eliminate duplicates Z: 13 27.177 2.194 0.737 0.823 0.917 0.667 O 1.698 13 residues pruned to eliminate duplicates Z: 12 29.108 2.413 0.730 0.757 0.818 0.636 O 2.045 12 residues pruned to eliminate duplicates Z: 12 26.028 2.373 0.789 0.746 0.818 0.636 CB 1.813 12 residues pruned to eliminate duplicates Z: 12 31.929 2.306 0.708 0.851 1.000 0.818 N 1.809 12 residues pruned to eliminate duplicates Z: 13 14.947 2.111 0.474 0.678 0.750 0.583 N 1.570 13 residues pruned to eliminate duplicates Z: 16 14.573 2.220 0.516 0.492 0.667 0.467 CB 1.692 17 residues pruned to eliminate duplicates Z: 15 19.052 2.048 0.368 0.755 0.929 0.857 N 1.559 15 residues pruned to eliminate duplicates Z: 8 12.832 2.346 0.630 0.397 0.857 0.429 CB 1.650 7 residues pruned to eliminate duplicates Z: 7 20.325 2.589 0.234 0.874 1.000 0.833 CB 1.891 8 residues pruned to eliminate duplicates Z: 7 24.029 2.661 0.461 0.879 1.000 0.833 CB 1.829 5 residues pruned to eliminate duplicates Z: 10 15.623 2.388 0.412 0.707 0.889 0.444 CB 1.439 10 residues pruned to eliminate duplicates Z: 10 21.961 2.598 0.562 0.766 0.889 0.778 CB 1.604 8 residues pruned to eliminate duplicates Z: 12 14.617 2.390 0.154 0.878 1.000 0.909 CB 1.159 12 residues pruned to eliminate duplicates Z: 9 22.458 2.610 0.828 0.631 0.750 0.500 CB 1.963 Z: 9 23.848 2.571 0.904 0.846 1.000 0.875 CB 1.279 18 residues pruned to eliminate duplicates Z: 7 15.682 2.388 1.175 0.450 0.833 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 9 3.749 2.223 0.293 0.186 0.500 0.250 N 1.345 7 residues pruned to eliminate duplicates Z: 7 16.152 2.643 0.583 0.656 0.833 0.667 CB 1.637 7 residues pruned to eliminate duplicates Z: 9 6.387 1.763 0.389 0.472 0.750 0.375 O 1.265 Z: 8 5.669 1.773 0.484 0.645 0.714 0.286 CB 0.995 8 residues pruned to eliminate duplicates Z: 7 4.665 1.720 0.864 0.410 0.500 0.167 O 1.306 7 residues pruned to eliminate duplicates Z: 8 7.929 1.904 0.269 0.580 0.857 0.143 CB 1.340 8 residues pruned to eliminate duplicates Z: 9 4.434 1.760 0.870 0.186 0.625 0.250 O 1.111 8 residues pruned to eliminate duplicates Z: 9 6.918 2.080 0.082 0.781 0.625 0.375 CB 1.358 9 residues pruned to eliminate duplicates Z: 15 5.317 1.725 0.164 0.272 0.643 0.357 CB 1.427 15 residues pruned to eliminate duplicates Z: 10 8.881 2.012 0.027 0.701 0.889 0.111 CB 1.342 11 residues pruned to eliminate duplicates Z: 11 13.314 1.796 0.368 0.821 1.000 0.500 O 1.298 15 residues pruned to eliminate duplicates Z: 10 10.189 2.099 0.129 0.687 0.889 0.333 O 1.359 10 residues pruned to eliminate duplicates Z: 9 9.809 2.174 0.221 0.588 0.750 0.375 CB 1.601 10 residues pruned to eliminate duplicates Z: 9 9.537 2.065 0.165 0.795 0.875 0.625 O 1.237 9 residues pruned to eliminate duplicates Z: 12 8.248 1.797 0.468 0.583 0.636 0.455 O 1.368 11 residues pruned to eliminate duplicates 77 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 7 E: 7 F: 9 G: 12 H: 9 I: 11 CC for partial structure against native data = 9.05 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.547, Connect. = 0.566 for dens.mod. cycle 1 = 0.300, Contrast = 0.654, Connect. = 0.619 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.656 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.679 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.683 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1611 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 306 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.473 2.614 0.276 0.829 0.857 0.857 CB 1.440 B: 15 20.154 2.222 0.183 0.790 0.929 0.714 CB 1.711 C: 15 28.915 2.231 0.498 0.805 1.000 0.643 CB 1.772 15 residues pruned to eliminate duplicates D: 8 16.065 2.427 1.073 0.668 0.714 0.429 CB 1.446 E: 9 17.329 2.277 0.623 0.803 0.875 0.625 N 1.454 9 residues pruned to eliminate duplicates F: 14 24.488 2.302 0.223 0.867 1.000 0.923 N 1.764 14 residues pruned to eliminate duplicates G: 7 7.076 2.334 0.090 0.492 0.667 0.500 CB 1.718 H: 14 20.856 2.218 0.165 0.745 1.000 0.615 N 1.798 14 residues pruned to eliminate duplicates I: 15 28.424 2.235 0.436 0.849 1.000 0.857 CB 1.755 15 residues pruned to eliminate duplicates J: 11 10.378 1.987 0.551 0.667 0.700 0.400 CB 1.304 K: 7 5.308 1.939 0.323 0.470 0.667 0.500 CB 1.306 L: 15 14.609 2.142 0.030 0.767 0.929 0.857 CB 1.505 11 residues pruned to eliminate duplicates M: 10 9.222 2.110 0.241 0.656 0.778 0.556 CB 1.306 N: 6 6.719 2.016 0.160 0.733 0.800 0.800 O 1.302 6 residues pruned to eliminate duplicates O: 6 8.994 2.459 0.439 0.864 0.800 0.800 CB 1.041 5 residues pruned to eliminate duplicates P: 9 11.534 2.136 0.494 0.588 0.750 0.375 CB 1.567 Q: 11 13.275 1.975 0.470 0.661 0.900 0.700 CB 1.384 R: 6 4.167 1.958 0.468 0.292 0.800 0.600 CB 1.023 S: 8 7.532 1.975 0.704 0.387 0.571 0.429 CB 1.670 T: 8 5.756 2.047 0.650 0.696 0.429 0.143 N 1.257 U: 13 23.038 2.321 0.202 0.883 1.000 0.917 CB 1.724 15 residues pruned to eliminate duplicates V: 6 3.506 2.020 0.103 0.288 0.600 0.400 CB 1.487 W: 13 17.125 2.340 -0.008 0.883 1.000 0.833 CB 1.539 13 residues pruned to eliminate duplicates X: 9 12.728 2.451 0.553 0.689 0.750 0.625 CB 1.326 9 residues pruned to eliminate duplicates Y: 8 12.014 2.114 0.285 0.860 1.000 0.857 CB 1.230 Z: 8 3.848 1.733 0.456 0.411 0.714 0.571 N 0.885 Z: 7 9.259 2.115 0.224 0.756 0.833 0.667 CB 1.395 Z: 8 9.387 1.805 0.171 0.721 1.000 0.714 O 1.374 Z: 6 3.464 2.096 0.048 0.296 0.800 0.600 CB 1.107 Z: 9 9.757 1.943 0.309 0.726 0.875 0.875 O 1.264 Z: 6 2.388 1.567 0.164 0.242 0.800 0.600 CB 0.986 4 residues pruned to eliminate duplicates Z: 7 7.731 2.067 0.708 0.775 0.833 0.500 CB 0.841 7 residues pruned to eliminate duplicates Z: 6 8.190 1.862 0.172 0.709 1.000 0.200 CB 1.388 6 residues pruned to eliminate duplicates 6 1.811 1.572 -0.234 0.587 0.800 0.400 CB 0.773 ? Z: 7 2.651 1.812 -0.011 0.325 0.833 0.333 CB 0.879 Z: 14 24.402 2.208 0.395 0.770 1.000 0.615 N 1.730 14 residues pruned to eliminate duplicates Z: 13 26.890 2.401 0.314 0.776 1.000 0.833 N 1.929 13 residues pruned to eliminate duplicates Z: 8 7.486 1.822 0.810 0.691 0.571 0.429 N 1.261 Z: 7 3.185 1.849 0.349 0.276 0.833 0.667 CB 0.806 Z: 6 5.765 1.707 1.035 0.579 0.600 0.400 O 1.147 Z: 13 18.337 2.179 0.708 0.688 0.917 0.583 CB 1.306 12 residues pruned to eliminate duplicates Z: 10 5.025 1.771 -0.063 0.543 0.889 0.667 O 1.088 10 residues pruned to eliminate duplicates Z: 11 6.727 1.838 0.275 0.401 0.700 0.400 CB 1.439 11 residues pruned to eliminate duplicates Z: 9 19.712 2.055 0.558 0.742 1.000 0.750 N 1.752 9 residues pruned to eliminate duplicates Z: 7 4.952 1.570 0.310 0.486 0.833 0.500 N 1.197 Z: 9 15.096 2.117 0.647 0.708 0.875 0.375 CB 1.448 9 residues pruned to eliminate duplicates Z: 6 7.297 1.947 0.221 0.819 1.000 0.400 CB 1.042 6 residues pruned to eliminate duplicates Z: 7 3.543 1.724 0.565 0.325 0.500 0.500 CB 1.299 Z: 7 2.623 1.489 0.069 0.280 0.833 0.333 O 1.035 Z: 9 6.309 1.546 1.184 0.204 0.750 0.250 N 1.252 Z: 6 2.592 1.478 -0.126 0.760 0.600 0.600 O 1.188 Z: 6 3.198 1.719 0.226 0.458 0.600 0.200 CB 1.181 Z: 6 2.377 1.378 0.532 0.282 0.800 0.400 N 0.804 Z: 6 2.006 1.816 -0.081 0.624 1.000 0.800 CB 0.478 Z: 12 2.739 1.528 0.036 0.295 0.727 0.364 CB 0.903 Z: 10 2.675 1.377 0.132 0.221 0.667 0.111 O 1.190 6 0.688 1.810 0.397 0.100 0.200 0.200 CB 1.015 ? Z: 12 5.743 1.968 0.901 0.580 0.364 0.273 CB 1.178 Z: 6 3.210 1.261 0.272 0.683 0.800 0.600 CB 0.946 Z: 7 6.148 1.898 0.560 0.597 0.667 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 10 11.607 1.999 0.703 0.505 0.778 0.556 CB 1.454 12 residues pruned to eliminate duplicates Z: 6 2.047 1.754 0.699 0.296 0.800 0.600 CB 0.482 Z: 8 3.981 1.761 0.400 0.295 0.571 0.571 CB 1.344 Using tripeptides from previous cycle as seeds Z: 8 12.881 2.520 0.863 0.609 0.857 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 9 17.836 2.680 0.689 0.846 0.875 0.625 CB 1.182 9 residues pruned to eliminate duplicates Z: 11 13.128 2.326 0.546 0.875 0.900 0.800 CB 0.933 11 residues pruned to eliminate duplicates Z: 10 15.169 2.499 0.562 0.778 1.000 0.667 CB 1.014 9 residues pruned to eliminate duplicates Z: 11 14.291 2.372 0.335 0.836 0.900 0.800 CB 1.186 9 residues pruned to eliminate duplicates Z: 11 14.151 2.345 0.417 0.812 0.900 0.900 CB 1.141 11 residues pruned to eliminate duplicates Z: 6 3.319 1.514 0.284 0.282 0.800 0.400 O 1.221 6 residues pruned to eliminate duplicates Z: 6 2.738 1.946 0.267 0.100 0.600 0.400 N 1.379 6 residues pruned to eliminate duplicates Z: 10 3.950 2.080 0.449 0.120 0.556 0.333 CB 1.269 Z: 6 7.044 2.019 0.379 0.397 1.000 0.400 CB 1.261 9 residues pruned to eliminate duplicates Z: 7 9.516 2.111 0.479 0.486 0.833 0.833 CB 1.515 6 residues pruned to eliminate duplicates Z: 8 10.058 1.923 0.239 0.700 1.000 0.571 CB 1.329 8 residues pruned to eliminate duplicates Z: 7 8.479 1.866 0.399 0.664 0.833 0.500 CB 1.367 7 residues pruned to eliminate duplicates Z: 7 8.598 2.144 0.322 0.681 0.833 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 6 9.524 2.016 0.271 0.569 1.000 0.600 CB 1.556 6 residues pruned to eliminate duplicates Z: 6 8.670 2.183 0.292 0.668 0.800 0.400 CB 1.471 6 residues pruned to eliminate duplicates Z: 9 20.136 2.375 0.473 0.782 0.875 0.625 CB 1.814 10 residues pruned to eliminate duplicates Z: 9 19.294 2.398 0.454 0.826 0.875 0.750 CB 1.686 9 residues pruned to eliminate duplicates Z: 10 12.193 2.243 0.261 0.716 0.667 0.556 CB 1.772 10 residues pruned to eliminate duplicates Z: 10 11.829 2.154 0.330 0.750 0.778 0.444 CB 1.416 10 residues pruned to eliminate duplicates Z: 9 12.305 2.303 0.350 0.790 0.750 0.750 CB 1.446 9 residues pruned to eliminate duplicates Z: 9 15.820 2.353 0.539 0.752 0.750 0.500 CB 1.645 10 residues pruned to eliminate duplicates Z: 8 19.834 2.356 0.453 0.822 1.000 0.857 CB 1.656 8 residues pruned to eliminate duplicates Z: 12 40.983 2.514 0.726 0.807 1.000 0.636 N 2.179 15 residues pruned to eliminate duplicates Z: 13 31.393 2.439 0.554 0.759 1.000 0.583 CB 1.898 12 residues pruned to eliminate duplicates Z: 12 23.170 2.318 0.567 0.763 0.909 0.636 N 1.675 13 residues pruned to eliminate duplicates Z: 10 20.332 2.252 0.794 0.747 0.778 0.556 N 1.729 10 residues pruned to eliminate duplicates Z: 12 24.864 2.210 0.917 0.671 0.909 0.545 N 1.662 12 residues pruned to eliminate duplicates Z: 15 24.660 2.333 0.466 0.733 0.857 0.786 N 1.823 15 residues pruned to eliminate duplicates Z: 12 30.207 2.542 0.466 0.789 0.909 0.636 N 2.087 12 residues pruned to eliminate duplicates Z: 14 28.440 2.352 0.507 0.709 1.000 0.462 N 1.839 14 residues pruned to eliminate duplicates Z: 13 29.685 2.461 0.623 0.767 0.917 0.583 N 1.847 13 residues pruned to eliminate duplicates Z: 13 31.351 2.456 0.474 0.810 1.000 0.833 N 1.907 13 residues pruned to eliminate duplicates Z: 10 7.279 1.880 0.146 0.378 1.000 0.444 CB 1.283 Z: 7 5.229 1.973 0.368 0.685 0.500 0.500 CB 1.335 7 residues pruned to eliminate duplicates Z: 12 9.349 1.828 0.561 0.396 0.818 0.364 CB 1.347 14 residues pruned to eliminate duplicates Z: 9 8.496 2.041 0.422 0.521 0.625 0.375 CB 1.622 11 residues pruned to eliminate duplicates Z: 8 9.067 2.019 0.991 0.446 0.714 0.286 CB 1.261 12 residues pruned to eliminate duplicates Z: 6 11.976 2.040 1.323 0.743 0.800 0.400 CB 1.136 7 residues pruned to eliminate duplicates Z: 12 15.677 2.023 0.399 0.857 0.818 0.455 CB 1.504 9 residues pruned to eliminate duplicates Z: 11 22.819 2.206 0.554 0.882 0.900 0.600 CB 1.692 12 residues pruned to eliminate duplicates Z: 12 18.650 2.137 0.520 0.840 0.818 0.545 CB 1.579 12 residues pruned to eliminate duplicates Z: 8 15.133 2.441 0.381 0.777 0.857 0.571 CB 1.550 8 residues pruned to eliminate duplicates Z: 11 14.713 2.260 0.299 0.705 0.800 0.700 CB 1.645 11 residues pruned to eliminate duplicates Z: 12 12.783 2.191 0.204 0.700 0.818 0.455 CB 1.489 12 residues pruned to eliminate duplicates Z: 9 14.570 2.447 0.501 0.502 0.875 0.500 N 1.600 9 residues pruned to eliminate duplicates Z: 10 12.063 2.124 0.335 0.530 0.889 0.333 CB 1.549 10 residues pruned to eliminate duplicates Z: 13 16.646 2.074 0.549 0.574 0.917 0.500 CB 1.520 11 residues pruned to eliminate duplicates 80 residues left after pruning, divided into chains as follows: A: 11 B: 11 C: 7 D: 8 E: 9 F: 12 G: 9 H: 13 CC for partial structure against native data = 8.68 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.610, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.721, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.718, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.697, Connect. = 0.679 for dens.mod. cycle 6 = 0.300, Contrast = 0.690, Connect. = 0.682 for dens.mod. cycle 7 = 0.300, Contrast = 0.684, Connect. = 0.684 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.686 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.687 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1641 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 320 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 17.815 2.428 0.336 0.826 0.857 0.714 O 1.826 B: 14 17.775 2.260 0.104 0.811 1.000 0.769 CB 1.507 9 residues pruned to eliminate duplicates C: 11 11.849 2.444 0.116 0.918 1.000 1.000 CB 0.969 D: 10 22.777 2.279 0.359 0.812 1.000 0.778 N 1.867 10 residues pruned to eliminate duplicates E: 11 15.555 2.365 0.723 0.804 0.900 0.400 CB 1.029 11 residues pruned to eliminate duplicates F: 8 6.217 2.170 0.036 0.680 0.714 0.571 CB 1.240 G: 9 23.417 2.584 0.449 0.820 1.000 0.625 O 1.675 H: 10 11.702 1.978 0.654 0.741 0.889 0.667 CB 1.081 8 residues pruned to eliminate duplicates I: 8 11.067 1.962 0.571 0.700 0.857 0.714 CB 1.320 J: 11 17.174 2.006 0.968 0.774 0.800 0.300 CB 1.349 K: 6 2.790 1.825 0.385 0.296 0.600 0.400 CB 1.033 L: 9 8.021 1.985 0.578 0.489 0.750 0.625 CB 1.221 9 residues pruned to eliminate duplicates M: 6 6.801 1.911 0.530 0.742 0.800 0.400 CB 1.047 N: 9 8.416 2.254 0.145 0.683 0.875 0.750 CB 1.114 9 residues pruned to eliminate duplicates O: 8 10.939 2.162 0.257 0.772 0.857 0.857 CB 1.395 P: 7 4.578 2.230 0.255 0.083 0.667 0.333 CB 1.718 Q: 6 6.680 1.822 0.052 0.761 1.000 0.600 CB 1.237 5 residues pruned to eliminate duplicates R: 6 2.234 1.745 0.061 0.284 0.600 0.400 CB 1.148 S: 8 6.186 2.105 0.329 0.598 0.714 0.714 CB 1.065 8 residues pruned to eliminate duplicates T: 6 8.329 2.289 0.683 0.300 0.800 0.600 N 1.512 U: 11 10.893 2.065 0.759 0.626 0.900 0.500 CB 0.936 11 residues pruned to eliminate duplicates V: 13 20.684 2.304 0.032 0.836 1.000 0.917 CB 1.879 13 residues pruned to eliminate duplicates W: 7 3.507 1.947 0.276 0.244 0.667 0.667 N 1.163 X: 8 15.055 2.258 0.441 0.813 0.857 0.714 CB 1.554 8 residues pruned to eliminate duplicates Y: 10 21.459 2.554 0.363 0.898 1.000 1.000 CB 1.471 10 residues pruned to eliminate duplicates Z: 7 2.243 1.641 0.399 0.256 0.500 0.333 CB 1.055 Z: 9 10.166 1.955 0.064 0.906 1.000 0.875 O 1.230 8 residues pruned to eliminate duplicates Z: 7 5.098 2.209 0.562 0.794 0.833 0.833 CB 0.560 7 residues pruned to eliminate duplicates Z: 10 15.830 2.290 0.065 0.797 1.000 0.667 N 1.668 Z: 6 4.958 2.057 0.392 0.293 0.600 0.200 O 1.627 6 residues pruned to eliminate duplicates Z: 9 13.485 2.177 0.195 0.623 1.000 0.500 CB 1.632 9 residues pruned to eliminate duplicates Z: 7 5.884 2.153 -0.064 0.520 0.833 0.500 CB 1.403 6 residues pruned to eliminate duplicates Z: 6 2.944 1.429 1.074 0.299 0.600 0.600 CB 0.927 Z: 7 4.141 1.688 0.080 0.515 0.833 0.500 CB 1.096 Z: 8 7.429 1.768 0.318 0.642 0.857 0.857 CB 1.231 Z: 13 13.940 2.043 0.187 0.789 1.000 0.750 CB 1.287 10 residues pruned to eliminate duplicates Z: 6 2.137 1.679 0.124 0.424 0.600 0.400 CB 0.913 Z: 6 6.656 1.852 0.267 0.627 0.800 0.400 CB 1.407 Z: 9 25.768 2.617 0.491 0.856 1.000 0.875 CB 1.721 9 residues pruned to eliminate duplicates Z: 8 5.006 1.771 0.192 0.512 0.714 0.429 N 1.240 Z: 7 5.590 1.982 0.505 0.279 0.833 0.667 CB 1.179 Z: 11 2.907 1.496 0.202 0.369 0.700 0.300 N 0.840 11 residues pruned to eliminate duplicates Z: 11 13.023 1.977 0.318 0.831 0.900 0.700 O 1.319 7 1.118 1.907 0.210 0.083 0.333 0.333 CB 1.018 ? Z: 8 3.083 1.882 0.733 0.314 0.429 0.286 CB 1.025 Z: 10 8.004 1.827 0.493 0.578 0.667 0.333 CB 1.361 10 residues pruned to eliminate duplicates Z: 7 3.688 1.328 0.183 0.501 1.000 0.667 N 0.957 Z: 7 3.883 1.688 0.408 0.249 0.667 0.500 N 1.335 Z: 6 2.293 1.957 -0.118 0.100 0.800 0.600 CB 1.237 Z: 9 7.906 1.797 0.728 0.451 0.750 0.625 CB 1.262 9 residues pruned to eliminate duplicates Z: 6 2.888 1.925 0.370 0.272 0.600 0.200 N 1.057 Z: 10 12.432 2.397 0.471 0.573 0.889 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 15 11.981 2.174 0.146 0.667 0.929 0.714 CB 1.186 15 residues pruned to eliminate duplicates Z: 8 11.159 1.964 0.332 0.741 1.000 0.571 O 1.299 8 residues pruned to eliminate duplicates Z: 8 3.196 1.468 0.468 0.384 0.571 0.429 N 1.110 Z: 6 4.541 1.879 0.849 0.633 0.600 0.400 CB 0.860 Z: 15 12.667 2.141 0.148 0.575 0.857 0.571 CB 1.495 15 residues pruned to eliminate duplicates Z: 7 3.063 1.388 0.344 0.542 0.833 0.500 CB 0.772 Z: 6 3.435 1.662 0.630 0.363 0.600 0.600 CB 1.095 Z: 6 3.530 1.207 0.607 0.805 1.000 0.800 CB 0.623 Z: 6 3.685 1.277 0.450 0.724 0.800 0.600 CB 0.909 Z: 10 20.045 2.611 0.144 0.830 1.000 0.667 CB 1.683 10 residues pruned to eliminate duplicates Z: 8 14.229 2.036 0.456 0.892 1.000 0.714 O 1.303 8 residues pruned to eliminate duplicates Z: 7 3.226 1.415 0.490 0.241 0.833 0.500 CB 1.011 Z: 10 4.702 1.828 0.454 0.373 0.556 0.222 CB 1.217 10 residues pruned to eliminate duplicates Z: 17 6.248 1.787 0.475 0.214 0.625 0.375 CB 1.328 Using tripeptides from previous cycle as seeds Z: 8 12.731 2.637 0.350 0.736 1.000 0.571 CB 1.093 8 residues pruned to eliminate duplicates Z: 12 17.404 2.432 0.427 0.767 1.000 0.727 CB 1.194 11 residues pruned to eliminate duplicates Z: 10 13.976 2.384 0.675 0.681 0.889 0.778 CB 1.111 10 residues pruned to eliminate duplicates Z: 11 19.609 2.489 0.602 0.869 1.000 0.900 CB 1.136 12 residues pruned to eliminate duplicates Z: 6 22.106 2.930 0.928 0.879 1.000 1.000 CB 1.270 6 residues pruned to eliminate duplicates Z: 11 18.130 2.483 0.658 0.784 1.000 0.600 CB 1.085 10 residues pruned to eliminate duplicates Z: 9 19.697 2.614 0.869 0.888 1.000 0.875 CB 1.027 9 residues pruned to eliminate duplicates Z: 8 5.866 2.233 1.222 0.294 0.571 0.429 CB 0.985 8 residues pruned to eliminate duplicates Z: 8 14.346 2.379 0.885 0.460 0.857 0.429 CB 1.468 8 residues pruned to eliminate duplicates Z: 6 6.849 1.901 0.168 0.449 1.000 0.800 CB 1.454 Z: 6 8.253 2.030 0.218 0.713 1.000 0.600 CB 1.231 Z: 7 5.450 1.771 0.158 0.638 0.833 0.167 CB 1.143 7 residues pruned to eliminate duplicates Z: 7 5.832 1.989 -0.006 0.668 0.833 0.500 CB 1.237 6 residues pruned to eliminate duplicates Z: 8 11.672 1.877 0.454 0.757 1.000 0.429 CB 1.285 7 residues pruned to eliminate duplicates Z: 8 8.937 1.760 0.494 0.618 0.857 0.429 CB 1.340 7 residues pruned to eliminate duplicates Z: 7 8.028 1.688 0.632 0.688 1.000 0.333 O 1.001 7 residues pruned to eliminate duplicates Z: 8 15.116 2.144 0.418 0.595 1.000 0.429 N 1.716 9 residues pruned to eliminate duplicates Z: 9 15.732 2.087 0.353 0.812 1.000 0.625 CB 1.502 8 residues pruned to eliminate duplicates Z: 9 16.110 2.019 0.460 0.792 0.875 0.750 N 1.709 8 residues pruned to eliminate duplicates Z: 8 16.062 2.204 0.498 0.876 0.857 0.714 N 1.559 8 residues pruned to eliminate duplicates Z: 7 11.225 2.374 0.589 0.701 0.667 0.667 N 1.517 7 residues pruned to eliminate duplicates Z: 9 19.892 2.131 0.603 0.852 0.875 0.875 N 1.740 9 residues pruned to eliminate duplicates Z: 9 18.549 2.039 0.481 0.915 1.000 1.000 CB 1.535 9 residues pruned to eliminate duplicates Z: 12 23.528 2.444 0.299 0.779 0.909 0.455 O 1.922 27 residues pruned to eliminate duplicates Z: 14 28.647 2.282 0.628 0.818 1.000 0.692 CB 1.623 15 residues pruned to eliminate duplicates Z: 13 19.846 2.338 0.173 0.731 0.917 0.417 N 1.850 13 residues pruned to eliminate duplicates Z: 11 32.468 2.578 0.429 0.787 1.000 0.800 CB 2.164 13 residues pruned to eliminate duplicates Z: 16 28.558 2.098 0.490 0.865 1.000 0.867 CB 1.729 13 residues pruned to eliminate duplicates Z: 14 22.947 2.232 0.294 0.818 0.923 0.846 CB 1.813 14 residues pruned to eliminate duplicates Z: 12 29.027 2.533 0.419 0.742 1.000 0.818 CB 1.960 12 residues pruned to eliminate duplicates Z: 14 18.437 2.312 0.426 0.575 0.846 0.462 CB 1.706 14 residues pruned to eliminate duplicates Z: 12 32.935 2.494 0.569 0.766 1.000 0.636 N 2.004 13 residues pruned to eliminate duplicates Z: 13 25.480 2.304 0.339 0.812 1.000 0.750 CB 1.817 13 residues pruned to eliminate duplicates Z: 7 3.891 1.928 0.321 0.460 0.667 0.500 N 0.974 8 residues pruned to eliminate duplicates Z: 7 11.093 2.167 0.328 0.727 0.833 0.500 O 1.539 Z: 9 17.228 1.955 0.707 0.747 0.875 0.625 O 1.672 7 residues pruned to eliminate duplicates Z: 8 13.356 2.065 0.654 0.615 0.857 0.571 CB 1.546 8 residues pruned to eliminate duplicates Z: 11 16.533 1.960 0.765 0.619 1.000 0.500 CB 1.351 9 residues pruned to eliminate duplicates Z: 11 18.097 2.045 0.849 0.857 0.800 0.700 N 1.394 22 residues pruned to eliminate duplicates Z: 11 15.207 2.040 0.535 0.857 0.900 0.500 CB 1.257 11 residues pruned to eliminate duplicates Z: 8 13.965 2.349 0.273 0.611 0.857 0.286 CB 1.853 8 residues pruned to eliminate duplicates Z: 10 14.412 2.139 0.451 0.694 0.778 0.556 CB 1.667 10 residues pruned to eliminate duplicates Z: 9 13.829 2.272 0.498 0.685 0.750 0.375 CB 1.617 9 residues pruned to eliminate duplicates Z: 7 15.424 2.384 0.478 0.776 0.833 0.500 CB 1.682 7 residues pruned to eliminate duplicates Z: 8 8.898 2.196 0.408 0.782 0.714 0.286 N 1.188 8 residues pruned to eliminate duplicates Z: 10 9.472 2.107 0.370 0.685 0.667 0.556 CB 1.384 10 residues pruned to eliminate duplicates Z: 11 12.964 2.153 0.722 0.633 0.600 0.500 CB 1.625 10 residues pruned to eliminate duplicates Z: 14 15.891 1.880 0.661 0.775 0.846 0.538 O 1.308 13 residues pruned to eliminate duplicates Z: 11 6.777 1.900 0.389 0.679 0.800 0.500 O 0.861 11 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 7 D: 6 E: 7 F: 6 G: 9 H: 10 I: 14 J: 11 K: 13 CC for partial structure against native data = 11.03 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.585, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.680, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.708, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.692, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.678 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.681 for dens.mod. cycle 7 = 0.300, Contrast = 0.676, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.687 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1654 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 303 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 8.034 1.946 0.228 0.604 0.818 0.455 CB 1.123 B: 14 14.300 2.176 0.135 0.815 0.923 0.615 CB 1.323 C: 12 15.832 2.371 0.511 0.855 0.909 0.727 CB 1.082 14 residues pruned to eliminate duplicates D: 9 6.531 1.591 0.530 0.476 0.875 0.500 N 1.110 E: 8 7.358 2.058 0.120 0.800 0.857 0.857 CB 1.082 F: 8 10.604 2.021 0.711 0.478 0.714 0.571 N 1.659 17 residues pruned to eliminate duplicates G: 11 17.681 2.156 0.303 0.765 1.000 0.900 O 1.573 H: 14 20.627 2.192 0.212 0.867 1.000 0.846 CB 1.575 11 residues pruned to eliminate duplicates I: 6 7.219 2.528 0.497 0.651 0.600 0.400 N 1.236 J: 10 16.164 2.024 0.297 0.864 1.000 0.778 N 1.505 K: 6 8.857 2.129 0.080 0.766 1.000 0.800 CB 1.361 L: 7 4.310 2.173 0.286 0.356 0.833 0.667 CB 0.883 M: 10 10.689 1.901 0.467 0.683 0.778 0.556 CB 1.389 9 residues pruned to eliminate duplicates N: 10 14.659 2.113 0.823 0.528 0.889 0.444 N 1.388 6 residues pruned to eliminate duplicates O: 9 11.507 2.083 0.144 0.878 0.875 0.750 CB 1.415 9 residues pruned to eliminate duplicates P: 10 7.815 1.734 0.515 0.602 0.889 0.667 CB 1.012 10 residues pruned to eliminate duplicates Q: 7 3.781 1.607 0.415 0.386 0.667 0.333 N 1.149 R: 15 22.348 2.190 0.428 0.860 1.000 0.786 CB 1.404 14 residues pruned to eliminate duplicates S: 14 22.676 2.298 0.594 0.793 0.846 0.769 CB 1.569 14 residues pruned to eliminate duplicates T: 9 11.362 2.026 0.804 0.903 0.875 0.875 CB 0.896 8 residues pruned to eliminate duplicates U: 6 3.194 1.826 0.408 0.297 0.600 0.400 CB 1.163 V: 6 4.122 1.841 -0.060 0.431 0.800 0.800 N 1.430 W: 12 11.918 1.916 0.764 0.666 0.727 0.364 N 1.253 X: 9 14.828 2.114 0.312 0.888 1.000 0.875 N 1.362 9 residues pruned to eliminate duplicates Y: 7 3.216 1.486 0.470 0.346 0.667 0.500 CB 1.065 7 residues pruned to eliminate duplicates Z: 7 9.099 1.846 0.265 0.789 1.000 0.833 CB 1.234 Z: 13 19.711 2.235 0.242 0.834 1.000 0.667 CB 1.537 13 residues pruned to eliminate duplicates Z: 6 4.675 1.884 0.177 0.602 0.800 0.800 CB 1.069 Z: 10 16.615 1.990 0.496 0.807 1.000 0.667 CB 1.424 10 residues pruned to eliminate duplicates Z: 6 2.511 1.713 0.491 0.100 0.600 0.400 CB 1.222 Z: 7 11.531 2.096 0.513 0.694 0.833 0.667 CB 1.492 6 residues pruned to eliminate duplicates Z: 7 5.848 1.620 0.633 0.496 0.833 0.333 CB 1.087 Z: 6 5.250 1.900 -0.079 0.468 1.000 1.000 CB 1.385 6 residues pruned to eliminate duplicates Z: 7 5.081 1.718 0.474 0.316 0.667 0.333 CB 1.506 Z: 15 19.736 2.097 0.556 0.719 0.857 0.643 CB 1.547 15 residues pruned to eliminate duplicates Z: 7 8.697 2.380 0.000 0.640 0.833 0.500 CB 1.569 Z: 7 6.875 1.729 0.324 0.584 0.833 0.833 O 1.357 Z: 6 5.430 1.727 0.321 0.595 0.800 0.600 CB 1.216 6 residues pruned to eliminate duplicates Z: 10 13.036 2.039 0.162 0.682 1.000 0.667 CB 1.552 10 residues pruned to eliminate duplicates Z: 8 3.462 1.674 0.604 0.239 0.714 0.429 N 0.923 Z: 6 3.000 1.818 -0.095 0.464 0.800 0.400 CB 1.058 Z: 13 8.003 1.928 0.559 0.318 0.750 0.417 CB 1.253 13 residues pruned to eliminate duplicates 6 1.964 1.779 0.027 0.414 0.800 0.400 CB 0.658 ? 6 1.845 1.581 -0.126 0.289 0.600 0.400 CB 1.260 ? Z: 6 3.101 1.342 0.730 0.229 0.800 0.400 N 1.024 Z: 6 7.384 2.213 0.194 0.302 0.800 0.400 O 1.947 Z: 13 24.552 2.387 0.349 0.756 1.000 0.750 CB 1.753 14 residues pruned to eliminate duplicates Z: 6 2.579 1.439 0.250 0.282 0.800 0.400 CB 1.026 Z: 6 3.429 1.329 0.627 0.635 0.800 0.600 O 0.781 Z: 6 3.720 1.285 0.563 0.568 0.800 0.600 N 0.969 Z: 7 3.790 1.430 0.054 0.327 1.000 0.667 O 1.243 Z: 6 5.669 1.971 0.076 0.552 0.800 0.600 CA 1.420 Z: 15 7.527 1.819 0.595 0.461 0.643 0.357 CB 1.122 8 residues pruned to eliminate duplicates Z: 6 2.406 1.272 0.358 0.469 0.800 0.600 CB 0.804 Z: 8 10.672 2.030 0.199 0.563 1.000 0.571 O 1.558 7 residues pruned to eliminate duplicates Z: 7 6.873 1.800 0.404 0.332 1.000 0.667 O 1.334 7 residues pruned to eliminate duplicates Z: 6 2.042 1.273 0.174 0.429 0.800 0.800 O 0.822 4 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 21.588 2.543 0.528 0.872 1.000 0.778 CB 1.350 Z: 9 24.904 2.629 0.765 0.895 1.000 0.875 CB 1.360 9 residues pruned to eliminate duplicates Z: 9 20.561 2.601 0.410 0.895 1.000 1.000 CB 1.421 9 residues pruned to eliminate duplicates Z: 11 15.937 2.342 0.688 0.627 0.800 0.800 CB 1.413 9 residues pruned to eliminate duplicates Z: 8 11.672 2.400 0.233 0.821 0.857 0.571 CB 1.317 8 residues pruned to eliminate duplicates Z: 11 13.701 2.318 0.538 0.704 0.900 0.800 CB 1.122 11 residues pruned to eliminate duplicates Z: 8 29.181 2.663 0.708 0.834 1.000 0.857 CB 1.817 9 residues pruned to eliminate duplicates Z: 6 3.434 1.173 0.415 0.431 1.000 0.600 O 0.993 Z: 7 6.613 1.678 0.537 0.671 0.833 0.500 O 1.073 7 residues pruned to eliminate duplicates Z: 8 8.638 1.580 0.672 0.783 0.857 0.571 O 1.124 8 residues pruned to eliminate duplicates Z: 7 6.302 1.686 0.283 0.682 0.833 0.333 O 1.208 7 residues pruned to eliminate duplicates Z: 8 3.103 1.742 0.233 0.209 0.571 0.571 N 1.349 Z: 6 7.366 1.975 0.259 0.481 1.000 1.000 CB 1.350 Z: 8 8.159 1.899 0.397 0.744 0.714 0.429 O 1.307 7 residues pruned to eliminate duplicates Z: 8 8.527 1.957 0.204 0.651 0.857 0.429 CB 1.387 8 residues pruned to eliminate duplicates Z: 7 6.806 2.120 -0.134 0.667 0.833 0.833 CB 1.555 7 residues pruned to eliminate duplicates Z: 8 6.059 1.909 0.107 0.618 0.714 0.571 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 11.157 1.967 0.316 0.660 1.000 0.857 CB 1.405 7 residues pruned to eliminate duplicates Z: 9 10.723 1.807 0.341 0.666 1.000 0.375 CB 1.342 8 residues pruned to eliminate duplicates Z: 8 8.502 1.936 0.181 0.664 0.857 0.286 CB 1.408 8 residues pruned to eliminate duplicates Z: 9 18.276 2.269 0.306 0.714 1.000 0.750 CB 1.796 9 residues pruned to eliminate duplicates Z: 10 13.762 2.033 0.144 0.743 1.000 0.778 CB 1.586 10 residues pruned to eliminate duplicates Z: 9 12.622 2.118 0.252 0.638 0.875 0.500 O 1.690 9 residues pruned to eliminate duplicates Z: 7 14.495 2.097 0.390 0.692 1.000 0.833 O 1.703 7 residues pruned to eliminate duplicates Z: 9 8.853 2.095 0.439 0.490 0.625 0.250 CB 1.678 9 residues pruned to eliminate duplicates Z: 11 8.400 1.925 0.331 0.347 0.900 0.500 CB 1.359 11 residues pruned to eliminate duplicates Z: 9 15.854 2.095 0.471 0.594 1.000 0.500 O 1.663 10 residues pruned to eliminate duplicates Z: 9 17.188 2.164 0.374 0.884 1.000 0.875 CB 1.477 9 residues pruned to eliminate duplicates Z: 13 32.859 2.391 0.530 0.903 1.000 0.833 CB 1.849 20 residues pruned to eliminate duplicates Z: 15 27.988 2.154 0.483 0.902 1.000 0.929 CB 1.670 14 residues pruned to eliminate duplicates Z: 15 23.499 2.165 0.333 0.889 1.000 0.929 CB 1.567 15 residues pruned to eliminate duplicates Z: 10 22.750 2.618 0.156 0.808 1.000 0.778 CB 1.915 10 residues pruned to eliminate duplicates Z: 12 26.017 2.429 0.508 0.767 0.909 0.545 CB 1.859 12 residues pruned to eliminate duplicates Z: 12 29.959 2.567 0.448 0.829 0.909 0.818 CB 2.011 12 residues pruned to eliminate duplicates Z: 11 27.672 2.668 0.536 0.756 0.900 0.700 CB 1.890 11 residues pruned to eliminate duplicates Z: 12 27.776 2.547 0.529 0.766 0.909 0.636 CB 1.868 12 residues pruned to eliminate duplicates Z: 12 25.839 2.554 0.316 0.753 1.000 0.636 CB 1.850 12 residues pruned to eliminate duplicates Z: 13 20.128 2.456 0.239 0.741 0.917 0.750 CB 1.679 13 residues pruned to eliminate duplicates Z: 14 23.089 2.396 0.326 0.763 0.923 0.846 CB 1.729 14 residues pruned to eliminate duplicates Z: 18 20.538 2.092 0.554 0.632 0.882 0.588 CB 1.534 18 residues pruned to eliminate duplicates Z: 8 5.481 2.167 0.002 0.357 0.714 0.429 O 1.559 7 residues pruned to eliminate duplicates Z: 8 10.865 2.088 0.120 0.823 1.000 1.000 CB 1.328 8 residues pruned to eliminate duplicates Z: 9 8.580 2.051 -0.175 0.838 1.000 0.875 O 1.339 9 residues pruned to eliminate duplicates Z: 10 6.333 1.867 0.320 0.427 0.667 0.556 N 1.387 10 residues pruned to eliminate duplicates Z: 12 9.740 2.002 0.280 0.673 0.818 0.364 CB 1.194 Z: 10 12.317 2.047 0.231 0.820 1.000 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 6 5.715 1.700 1.493 0.772 0.800 0.400 CB 0.593 7 residues pruned to eliminate duplicates Z: 6 2.219 1.658 -0.065 0.429 0.800 0.600 CB 0.861 6 residues pruned to eliminate duplicates Z: 6 3.993 2.071 0.211 0.445 0.800 0.400 N 0.943 15 residues pruned to eliminate duplicates Z: 8 24.184 2.391 0.849 0.898 0.857 0.571 CB 1.724 33 residues pruned to eliminate duplicates Z: 12 20.645 2.109 0.692 0.860 0.909 0.455 N 1.411 12 residues pruned to eliminate duplicates Z: 13 14.078 1.997 0.561 0.698 0.833 0.333 CB 1.306 13 residues pruned to eliminate duplicates Z: 12 19.196 2.149 0.782 0.854 0.727 0.636 N 1.535 12 residues pruned to eliminate duplicates Z: 10 19.432 2.293 0.661 0.836 0.778 0.556 CB 1.637 10 residues pruned to eliminate duplicates Z: 12 17.259 2.253 0.508 0.645 0.727 0.455 O 1.839 13 residues pruned to eliminate duplicates Z: 12 13.043 2.151 0.584 0.789 0.636 0.455 N 1.407 12 residues pruned to eliminate duplicates Z: 11 12.105 2.180 0.569 0.490 0.800 0.600 N 1.414 10 residues pruned to eliminate duplicates Z: 7 10.343 1.867 0.636 0.724 1.000 0.833 CB 1.129 7 residues pruned to eliminate duplicates Z: 12 10.050 2.135 0.358 0.466 0.727 0.455 CB 1.488 12 residues pruned to eliminate duplicates Z: 12 8.292 1.712 0.433 0.721 0.909 0.727 O 0.918 11 residues pruned to eliminate duplicates 129 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 8 F: 11 G: 6 H: 7 I: 8 J: 6 K: 10 L: 9 M: 14 N: 12 O: 13 CC for partial structure against native data = 12.73 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.616, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.715, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.718, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.697, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.690, Connect. = 0.679 for dens.mod. cycle 7 = 0.300, Contrast = 0.684, Connect. = 0.681 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.683 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1609 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 19.899 2.508 0.514 0.863 0.889 0.778 CB 1.442 B: 13 13.667 1.992 0.168 0.740 1.000 0.750 CB 1.368 C: 7 22.098 2.608 1.275 0.808 0.833 0.500 CB 1.395 D: 6 17.424 2.603 0.855 0.725 0.800 0.600 CB 1.646 6 residues pruned to eliminate duplicates E: 8 13.389 2.226 0.682 0.776 0.857 0.571 CB 1.236 17 residues pruned to eliminate duplicates F: 9 9.789 1.866 0.362 0.751 0.875 0.500 CB 1.244 G: 8 2.596 1.761 0.581 0.205 0.571 0.286 N 0.875 H: 13 20.623 2.251 0.151 0.853 1.000 0.833 O 1.698 12 residues pruned to eliminate duplicates I: 6 10.122 2.454 0.718 0.555 0.800 0.400 CB 1.273 J: 7 8.461 1.686 0.375 0.839 1.000 0.833 CB 1.113 K: 7 10.442 2.476 -0.061 0.726 0.833 0.667 CB 1.794 L: 8 7.604 1.646 0.498 0.863 1.000 1.000 CB 0.855 M: 8 6.344 1.929 0.180 0.403 1.000 0.714 CB 1.167 N: 6 2.902 1.733 0.130 0.287 0.800 0.600 CB 1.052 O: 9 5.573 1.991 0.784 0.734 0.875 0.750 CB 0.514 P: 9 8.707 1.985 0.503 0.464 0.750 0.250 N 1.428 Q: 16 11.067 1.872 0.268 0.803 0.867 0.667 CB 1.066 9 residues pruned to eliminate duplicates R: 10 11.209 2.123 0.269 0.537 0.889 0.556 CB 1.506 S: 12 8.866 1.762 0.437 0.339 0.909 0.545 N 1.385 T: 7 7.184 2.085 0.134 0.455 0.833 0.333 CB 1.558 5 residues pruned to eliminate duplicates U: 12 19.500 2.068 0.417 0.871 0.909 0.727 CB 1.610 12 residues pruned to eliminate duplicates V: 16 14.083 1.852 0.187 0.777 1.000 0.667 CB 1.295 14 residues pruned to eliminate duplicates W: 9 11.274 1.988 0.370 0.894 1.000 0.875 CB 1.050 7 residues pruned to eliminate duplicates X: 8 7.310 1.542 0.331 0.606 1.000 0.571 CB 1.217 Y: 6 5.779 2.005 0.248 0.477 0.800 0.400 O 1.321 Z: 8 6.930 2.058 0.317 0.764 0.571 0.429 O 1.337 Z: 8 15.582 2.010 0.359 0.893 1.000 1.000 CB 1.548 Z: 8 5.788 1.877 0.582 0.604 0.571 0.429 CB 1.168 Z: 7 20.357 2.533 0.773 0.812 0.833 0.667 N 1.692 7 residues pruned to eliminate duplicates Z: 6 3.881 2.181 1.052 0.395 0.400 0.400 N 1.082 Z: 11 16.805 2.081 0.385 0.732 0.900 0.600 CB 1.663 20 residues pruned to eliminate duplicates Z: 6 4.834 1.473 0.312 0.717 1.000 0.800 CB 0.919 Z: 6 2.529 1.474 0.454 0.517 0.800 0.400 CB 0.649 Z: 9 4.594 1.609 0.324 0.376 1.000 0.375 CB 0.870 Z: 9 7.915 1.975 0.326 0.657 0.750 0.625 CB 1.231 9 residues pruned to eliminate duplicates Z: 13 14.757 2.142 0.165 0.784 0.833 0.667 O 1.596 13 residues pruned to eliminate duplicates Z: 6 6.903 1.676 0.445 0.504 1.000 0.400 N 1.269 Z: 7 7.303 2.004 0.174 0.785 0.833 0.833 CB 1.183 Z: 7 6.982 1.629 0.297 0.520 1.000 0.500 N 1.323 Z: 10 2.623 1.478 0.053 0.315 0.667 0.444 N 1.034 Z: 10 4.071 1.816 -0.226 0.412 0.889 0.556 CB 1.191 8 residues pruned to eliminate duplicates Z: 6 4.286 2.335 -0.058 0.562 0.600 0.400 CB 1.368 6 residues pruned to eliminate duplicates Z: 14 5.664 1.703 0.409 0.174 0.769 0.308 CB 1.263 7 residues pruned to eliminate duplicates Z: 7 3.119 1.396 0.370 0.667 0.833 0.667 N 0.685 Z: 6 3.394 1.514 0.568 0.295 0.800 0.400 CB 1.006 Z: 9 5.621 1.841 0.518 0.296 0.875 0.125 CB 1.021 Z: 9 5.607 2.120 0.117 0.407 0.750 0.500 CB 1.230 Z: 6 4.544 1.260 0.713 0.617 1.000 0.800 CA 0.843 Z: 8 2.858 1.279 0.340 0.467 0.857 0.714 CB 0.761 Z: 9 19.160 2.437 1.073 0.647 0.750 0.125 N 1.559 9 residues pruned to eliminate duplicates 7 1.874 1.294 0.267 0.313 0.667 0.333 N 0.861 ? Z: 6 3.176 1.303 0.484 0.571 0.800 0.600 N 0.857 Z: 6 3.378 1.457 0.464 0.366 0.800 0.600 CB 1.023 Z: 7 3.160 1.382 0.970 0.245 0.667 0.333 O 0.954 Z: 6 2.480 1.242 0.169 0.798 0.800 0.800 CB 0.736 6 residues pruned to eliminate duplicates 6 0.806 1.071 0.334 0.486 0.600 0.400 O 0.426 ? Z: 6 5.150 1.552 0.161 0.535 1.000 0.800 CB 1.235 Z: 6 6.997 1.792 0.415 0.637 1.000 0.400 N 1.085 Z: 6 8.202 2.165 0.468 0.471 0.800 0.800 CB 1.486 Z: 6 4.119 1.818 -0.037 0.270 1.000 0.600 CB 1.367 6 1.974 1.197 0.522 0.299 0.600 0.400 CA 1.011 ? Z: 6 2.944 1.236 0.228 0.531 1.000 0.200 O 0.841 Z: 8 2.057 1.410 0.387 0.269 0.571 0.286 O 0.904 Using tripeptides from previous cycle as seeds Z: 6 2.728 1.908 0.133 0.100 0.600 0.600 CB 1.567 4 residues pruned to eliminate duplicates Z: 12 11.125 2.340 0.167 0.732 0.727 0.455 CB 1.371 Z: 7 22.376 2.836 0.232 0.781 1.000 0.833 CB 2.041 10 residues pruned to eliminate duplicates Z: 8 30.732 2.877 0.572 0.835 1.000 0.714 CB 1.923 9 residues pruned to eliminate duplicates Z: 11 20.904 2.472 0.725 0.778 0.900 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 8 13.678 2.687 0.684 0.450 0.714 0.429 N 1.683 8 residues pruned to eliminate duplicates Z: 6 18.270 2.809 0.476 0.861 1.000 1.000 CB 1.448 6 residues pruned to eliminate duplicates Z: 10 18.978 2.352 0.742 0.653 0.778 0.778 CB 1.722 8 residues pruned to eliminate duplicates Z: 10 29.582 2.679 0.697 0.847 1.000 0.778 CB 1.610 10 residues pruned to eliminate duplicates Z: 12 16.759 2.372 0.326 0.729 1.000 0.545 CB 1.307 10 residues pruned to eliminate duplicates Z: 6 3.670 1.438 0.087 0.661 1.000 1.000 CB 0.904 Z: 8 7.628 1.559 0.445 0.677 0.857 0.571 O 1.268 8 residues pruned to eliminate duplicates Z: 7 3.759 1.326 0.531 0.528 0.833 0.500 N 0.882 7 residues pruned to eliminate duplicates Z: 9 7.913 1.395 0.344 0.750 1.000 0.500 O 1.193 8 residues pruned to eliminate duplicates Z: 10 5.912 1.330 0.669 0.705 1.000 0.444 CB 0.737 9 residues pruned to eliminate duplicates Z: 6 5.608 1.980 0.039 0.440 1.000 0.800 CB 1.297 6 residues pruned to eliminate duplicates Z: 6 8.812 2.115 0.160 0.600 1.000 1.000 O 1.460 10 residues pruned to eliminate duplicates Z: 8 9.485 1.982 -0.042 0.815 1.000 0.857 CB 1.436 5 residues pruned to eliminate duplicates Z: 7 9.467 2.243 0.116 0.682 0.833 0.833 CB 1.567 7 residues pruned to eliminate duplicates Z: 8 4.870 2.128 -0.098 0.582 0.714 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 8 9.056 1.976 0.540 0.539 0.857 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 7 13.497 2.152 0.494 0.763 1.000 0.667 CB 1.357 9 residues pruned to eliminate duplicates Z: 7 6.385 2.081 0.257 0.649 0.667 0.333 CB 1.301 6 residues pruned to eliminate duplicates Z: 7 5.579 2.041 0.388 0.670 0.667 0.333 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 4.569 1.819 0.167 0.551 0.800 0.400 N 1.144 5 residues pruned to eliminate duplicates Z: 8 10.252 1.911 0.346 0.746 0.857 0.571 O 1.411 8 residues pruned to eliminate duplicates Z: 6 5.953 2.053 0.168 0.638 0.800 0.800 O 1.220 6 residues pruned to eliminate duplicates Z: 9 6.718 1.930 -0.072 0.627 0.875 0.500 O 1.345 9 residues pruned to eliminate duplicates Z: 6 12.189 2.070 1.058 0.595 0.800 0.600 CB 1.460 Z: 9 12.834 1.952 0.511 0.753 0.875 0.625 O 1.404 15 residues pruned to eliminate duplicates Z: 9 11.848 1.916 0.270 0.841 0.875 0.750 O 1.466 9 residues pruned to eliminate duplicates Z: 14 19.595 2.058 0.324 0.895 0.923 0.846 CB 1.549 15 residues pruned to eliminate duplicates Z: 17 20.649 1.932 0.513 0.806 0.938 0.688 CB 1.442 15 residues pruned to eliminate duplicates Z: 14 21.109 2.074 0.559 0.788 0.923 0.846 CB 1.522 17 residues pruned to eliminate duplicates Z: 17 24.380 1.917 0.481 0.930 1.000 0.938 CB 1.502 14 residues pruned to eliminate duplicates Z: 14 22.183 2.094 0.520 0.854 1.000 0.846 CB 1.427 14 residues pruned to eliminate duplicates Z: 12 24.000 2.283 0.436 0.799 1.000 0.818 CB 1.699 16 residues pruned to eliminate duplicates Z: 16 22.102 1.942 0.580 0.837 1.000 0.800 CB 1.391 14 residues pruned to eliminate duplicates Z: 14 27.084 2.199 0.484 0.898 1.000 0.923 CB 1.646 14 residues pruned to eliminate duplicates Z: 14 21.694 2.176 0.369 0.827 1.000 1.000 CB 1.521 14 residues pruned to eliminate duplicates Z: 15 22.824 2.028 0.437 0.849 1.000 0.714 CB 1.552 16 residues pruned to eliminate duplicates Z: 15 18.772 2.007 0.448 0.845 1.000 0.714 CB 1.284 15 residues pruned to eliminate duplicates Z: 15 19.468 2.113 0.260 0.858 1.000 0.857 CB 1.440 15 residues pruned to eliminate duplicates Z: 7 4.693 1.932 0.680 0.329 0.667 0.500 CB 1.068 Z: 11 12.572 1.877 0.259 0.893 1.000 1.000 CB 1.207 18 residues pruned to eliminate duplicates Z: 7 9.966 2.078 0.302 0.863 1.000 1.000 CB 1.103 7 residues pruned to eliminate duplicates Z: 6 4.883 1.984 0.796 0.744 0.800 0.600 CB 0.616 6 residues pruned to eliminate duplicates Z: 8 6.408 2.023 0.303 0.726 0.857 0.714 CB 0.874 8 residues pruned to eliminate duplicates Z: 11 4.876 1.914 -0.051 0.311 0.900 0.200 CB 1.164 7 residues pruned to eliminate duplicates Z: 8 6.452 1.608 0.235 0.500 1.000 0.714 N 1.228 8 residues pruned to eliminate duplicates Z: 7 15.248 2.246 0.611 0.714 0.833 0.667 CB 1.700 7 residues pruned to eliminate duplicates Z: 10 8.781 2.035 0.430 0.367 0.778 0.333 CB 1.491 10 residues pruned to eliminate duplicates Z: 11 12.112 1.952 0.340 0.518 1.000 0.300 N 1.439 11 residues pruned to eliminate duplicates Z: 11 15.462 2.043 0.876 0.567 0.800 0.400 N 1.494 11 residues pruned to eliminate duplicates Z: 9 23.418 2.387 0.681 0.727 0.875 0.375 CB 1.922 11 residues pruned to eliminate duplicates Z: 10 16.868 2.110 0.675 0.728 0.889 0.444 CB 1.457 10 residues pruned to eliminate duplicates Z: 9 16.728 2.204 0.887 0.821 0.750 0.625 N 1.435 9 residues pruned to eliminate duplicates Z: 9 8.065 2.066 0.566 0.708 0.625 0.250 CB 1.167 Z: 11 10.219 2.012 0.493 0.625 0.700 0.500 O 1.365 20 residues pruned to eliminate duplicates Z: 8 7.218 1.677 0.426 0.597 0.857 0.571 CB 1.213 5 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 12 F: 6 G: 10 H: 6 I: 8 J: 9 K: 14 L: 14 M: 12 CC for partial structure against native data = 10.92 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.537, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.637, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.678, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.678 for dens.mod. cycle 6 TimeTaking 136.3