++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:02:05 on 15 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: ./1vll-3.0-parrot-noncs/1vll-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vll-3.0-parrot-noncs/1vll-3.0-parrot-noncs.ins Phases from ./1vll-3.0-parrot-noncs/1vll-3.0-parrot-noncs.phi Native data from ./1vll-3.0-parrot-noncs/1vll-3.0-parrot-noncs.hkl Listing output to ./1vll-3.0-parrot-noncs/1vll-3.0-parrot-noncs.lst Phases output to ./1vll-3.0-parrot-noncs/1vll-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vll-3.0-parrot-noncs/1vll-3.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 14888 Reflections read from file ./1vll-3.0-parrot-noncs/1vll-3.0-parrot-noncs.phi 14888 Reflections read from file ./1vll-3.0-parrot-noncs/1vll-3.0-parrot-noncs.hkl 14888 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by -0.001196h^2 +0.000155k^2 +0.000211l^2 +0.000000kl +0.000000hl +0.000000hk 3 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 34 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|> = 0.746 = 0.299, Contrast = 0.423, Connect. = 0.688 for dens.mod. cycle 1 = 0.299, Contrast = 0.473, Connect. = 0.691 for dens.mod. cycle 2 = 0.299, Contrast = 0.559, Connect. = 0.713 for dens.mod. cycle 3 = 0.299, Contrast = 0.579, Connect. = 0.721 for dens.mod. cycle 4 = 0.299, Contrast = 0.590, Connect. = 0.725 for dens.mod. cycle 5 = 0.299, Contrast = 0.598, Connect. = 0.728 for dens.mod. cycle 6 = 0.299, Contrast = 0.603, Connect. = 0.731 for dens.mod. cycle 7 = 0.299, Contrast = 0.606, Connect. = 0.733 for dens.mod. cycle 8 = 0.299, Contrast = 0.609, Connect. = 0.735 for dens.mod. cycle 9 = 0.299, Contrast = 0.611, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 858 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 331 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.971 1.587 0.170 0.712 0.833 0.333 N 1.300 B: 6 3.516 1.616 -0.059 0.615 0.800 0.600 CB 1.160 C: 7 7.335 1.525 0.942 0.390 0.833 0.333 O 1.363 D: 9 6.215 1.616 0.399 0.499 0.875 0.625 CB 1.112 E: 9 6.664 1.520 0.655 0.407 0.875 0.375 CB 1.180 F: 7 5.217 1.671 0.155 0.643 1.000 0.833 CB 0.965 G: 19 6.055 1.579 0.411 0.349 0.667 0.389 CB 1.132 H: 7 5.095 1.392 0.661 0.512 0.833 0.667 CB 1.067 I: 15 7.674 1.611 0.566 0.521 0.714 0.286 N 1.115 J: 7 5.404 1.580 0.503 0.726 0.667 0.500 CB 1.137 K: 12 4.154 1.467 0.307 0.380 0.727 0.545 CB 1.022 L: 9 5.417 1.682 0.134 0.387 1.000 0.375 CB 1.132 M: 8 6.414 1.591 0.770 0.522 0.714 0.571 CB 1.180 N: 11 5.840 1.610 0.055 0.581 0.800 0.600 CB 1.257 O: 7 7.521 1.474 0.650 0.713 0.833 0.667 O 1.249 7 residues pruned to eliminate duplicates P: 9 5.273 1.566 -0.020 0.659 0.875 0.750 O 1.197 9 residues pruned to eliminate duplicates Q: 8 6.941 1.575 0.053 0.585 1.000 0.429 CB 1.459 R: 7 8.967 1.681 0.065 0.834 1.000 0.667 N 1.533 S: 11 7.289 1.494 0.454 0.612 0.800 0.400 O 1.193 7 residues pruned to eliminate duplicates T: 6 2.920 1.575 0.159 0.551 0.600 0.400 CB 1.135 U: 9 6.286 1.720 0.171 0.576 0.875 0.500 CB 1.172 V: 6 6.902 1.615 0.405 0.568 1.000 0.800 CB 1.274 W: 7 2.678 1.506 0.145 0.224 0.667 0.333 O 1.313 X: 7 3.805 1.629 0.152 0.756 0.833 0.667 CB 0.791 Y: 6 6.497 1.617 0.916 0.468 0.800 0.600 N 1.211 Z: 12 13.542 1.571 0.874 0.835 1.000 0.727 CB 1.039 Z: 8 5.820 1.606 0.439 0.812 1.000 0.714 CB 0.726 Z: 11 5.620 1.367 0.488 0.445 0.900 0.600 CB 1.027 11 residues pruned to eliminate duplicates Z: 9 7.681 1.609 0.623 0.486 0.875 0.500 N 1.206 Z: 7 4.443 1.630 -0.108 0.663 0.833 0.833 CB 1.288 Z: 12 8.309 1.548 0.364 0.627 0.818 0.545 CB 1.287 Z: 7 7.213 1.636 0.155 0.818 1.000 0.833 O 1.182 Z: 6 2.310 1.250 0.281 0.350 0.800 0.400 CB 0.949 2 residues pruned to eliminate duplicates Z: 6 3.451 1.424 -0.131 0.490 1.000 0.800 CB 1.260 Z: 12 10.545 1.647 0.611 0.884 0.727 0.727 CB 1.191 10 residues pruned to eliminate duplicates Z: 11 13.348 1.497 1.047 0.822 1.000 0.500 O 1.041 Z: 9 5.361 1.580 0.226 0.623 0.750 0.500 O 1.161 8 residues pruned to eliminate duplicates Z: 10 4.811 1.588 0.302 0.453 0.667 0.222 N 1.222 6 1.334 1.495 0.044 0.436 0.600 0.400 N 0.681 ? 6 1.289 1.530 0.259 0.136 0.400 0.400 O 1.177 ? Z: 9 6.564 1.540 0.405 0.548 0.875 0.500 N 1.170 Z: 10 5.783 1.679 0.176 0.241 1.000 0.333 CB 1.318 Z: 11 11.948 1.599 0.715 0.835 0.800 0.700 CB 1.290 17 residues pruned to eliminate duplicates Z: 11 6.036 1.608 0.112 0.659 0.700 0.600 CB 1.315 9 residues pruned to eliminate duplicates Z: 7 3.786 1.416 0.305 0.529 0.833 0.333 N 0.976 Z: 18 9.810 1.603 0.537 0.383 0.882 0.529 CB 1.240 Z: 7 7.736 1.367 0.703 0.699 1.000 0.833 CB 1.131 Z: 6 3.153 1.580 0.047 0.290 0.800 0.400 O 1.349 Z: 9 5.917 1.455 0.465 0.596 0.875 0.500 CB 1.023 9 residues pruned to eliminate duplicates Z: 10 7.770 1.493 1.026 0.394 0.889 0.333 CB 1.077 Z: 7 7.219 1.642 0.267 0.746 1.000 0.667 CB 1.137 Z: 10 5.248 1.622 0.032 0.671 0.778 0.667 CB 1.147 Z: 10 3.599 1.526 0.039 0.378 0.778 0.556 CB 1.107 Z: 8 2.883 1.471 0.121 0.363 0.857 0.286 CB 0.893 6 1.621 1.339 0.269 0.296 0.600 0.600 CB 0.893 ? Z: 10 4.715 1.465 0.918 0.280 0.667 0.333 CB 1.076 Z: 8 4.974 1.540 0.353 0.476 0.714 0.571 O 1.294 Z: 8 7.253 1.706 0.236 0.577 0.857 0.714 CB 1.408 8 residues pruned to eliminate duplicates Z: 9 4.726 1.588 0.613 0.432 0.875 0.625 CB 0.800 Z: 8 7.322 1.520 0.568 0.746 0.857 0.714 O 1.087 Z: 8 2.330 1.484 0.103 0.208 0.714 0.429 CB 1.064 Z: 6 3.126 1.555 -0.109 0.540 0.800 0.600 CB 1.213 Z: 6 5.019 1.470 0.222 0.457 1.000 0.800 O 1.306 7 residues pruned to eliminate duplicates Z: 9 2.838 1.461 0.123 0.378 0.625 0.500 CB 1.114 Z: 7 3.658 1.558 0.371 0.814 1.000 0.667 CB 0.532 Z: 7 2.550 1.451 0.392 0.434 0.833 0.167 CB 0.662 Z: 7 4.873 1.476 0.365 0.389 1.000 0.667 N 1.110 Z: 8 4.501 1.581 0.166 0.300 0.857 0.429 O 1.346 Z: 8 4.531 1.555 0.198 0.505 0.857 0.571 CB 1.067 Z: 11 5.485 1.527 0.310 0.470 0.800 0.500 N 1.117 Z: 6 6.728 1.589 0.079 0.821 1.000 1.000 CB 1.328 6 residues pruned to eliminate duplicates Z: 6 2.701 1.489 0.426 0.694 0.400 0.200 CB 1.190 Z: 8 4.602 1.585 0.599 0.346 0.714 0.429 N 1.136 8 residues pruned to eliminate duplicates Z: 12 4.699 1.413 0.301 0.470 0.818 0.364 N 0.971 Z: 6 3.224 1.507 0.535 0.283 0.600 0.400 CB 1.326 Z: 18 3.818 1.531 0.038 0.395 0.706 0.529 CB 0.922 11 residues pruned to eliminate duplicates 7 1.046 1.240 0.101 0.366 0.833 0.667 CB 0.434 ? Z: 6 3.606 1.597 -0.119 0.741 1.000 0.400 N 0.924 Z: 7 4.978 1.265 0.781 0.723 1.000 0.667 CB 0.738 6 residues pruned to eliminate duplicates Z: 16 7.381 1.523 0.603 0.705 0.733 0.600 CB 0.884 Z: 10 4.569 1.398 0.855 0.319 0.889 0.333 CB 0.807 Z: 9 3.189 1.534 -0.101 0.371 0.750 0.375 CB 1.252 8 residues pruned to eliminate duplicates Z: 11 3.771 1.564 0.518 0.220 0.600 0.400 N 1.162 Z: 8 5.787 1.676 0.289 0.601 0.857 0.714 CB 1.072 9 residues pruned to eliminate duplicates Z: 9 3.424 1.554 0.720 0.257 0.500 0.375 CB 1.196 Z: 6 4.149 1.600 0.656 0.618 1.000 0.800 CB 0.626 Z: 7 7.569 1.667 0.167 0.592 1.000 0.500 CB 1.455 Z: 19 6.869 1.481 0.342 0.443 0.722 0.389 CB 1.196 17 residues pruned to eliminate duplicates 6 1.004 1.463 0.156 0.384 0.400 0.200 CB 0.751 ? Z: 9 3.509 1.356 0.211 0.323 0.750 0.375 O 1.224 Z: 6 2.154 1.498 0.404 0.796 0.800 0.800 CB 0.442 Z: 7 5.380 1.345 0.855 0.773 1.000 1.000 CB 0.692 Z: 6 6.590 1.581 0.429 0.824 0.800 0.600 CB 1.232 Z: 8 4.277 1.184 0.749 0.656 0.857 0.429 CB 0.788 Z: 6 3.158 1.286 0.101 0.677 0.800 0.400 CB 1.060 Z: 8 2.053 1.446 0.391 0.289 0.429 0.429 CB 1.140 Z: 15 6.816 1.563 0.348 0.341 0.786 0.214 O 1.308 11 residues pruned to eliminate duplicates Z: 7 5.918 1.722 0.091 0.694 1.000 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 6.682 1.378 0.509 0.784 1.000 0.429 CB 0.945 Z: 9 3.939 1.429 0.283 0.328 0.750 0.375 CB 1.223 Z: 8 9.060 1.659 0.471 0.728 0.857 0.857 CB 1.334 7 residues pruned to eliminate duplicates Z: 7 2.661 1.502 0.311 0.412 0.667 0.167 CB 0.907 Z: 6 5.561 1.535 0.684 0.799 1.000 0.600 CB 0.741 Z: 9 8.985 1.603 0.785 0.717 0.875 0.750 CB 1.043 Z: 6 2.562 1.428 -0.053 0.310 1.000 0.600 N 1.046 Z: 9 2.861 1.334 0.404 0.315 0.625 0.250 CB 1.060 Z: 12 4.998 1.501 0.247 0.443 0.818 0.455 CB 1.044 Z: 6 3.039 1.627 0.229 0.290 0.600 0.600 CB 1.434 Z: 9 5.706 1.566 0.638 0.721 0.875 0.750 CB 0.736 Z: 7 2.640 1.451 0.372 0.467 0.500 0.500 CB 1.119 Z: 8 2.052 1.350 0.602 0.257 0.571 0.571 CB 0.829 Z: 11 7.143 1.557 0.481 0.443 0.800 0.500 O 1.298 13 residues pruned to eliminate duplicates Z: 6 3.715 1.435 0.827 0.671 0.800 0.800 CB 0.676 Z: 7 2.994 1.565 0.280 0.206 0.833 0.667 N 1.038 5 residues pruned to eliminate duplicates Z: 12 4.594 1.554 0.044 0.473 0.818 0.364 O 1.072 6 residues pruned to eliminate duplicates Z: 7 3.559 1.266 0.229 0.365 1.000 0.500 N 1.079 Z: 9 3.810 1.505 0.294 0.445 0.750 0.375 CB 0.976 9 residues pruned to eliminate duplicates Z: 6 2.419 1.608 0.076 0.458 0.600 0.400 O 1.088 Z: 14 3.719 1.355 0.331 0.354 0.769 0.231 CB 0.871 5 residues pruned to eliminate duplicates 6 1.206 1.373 0.114 0.304 0.600 0.600 CB 0.731 ? Z: 9 5.463 1.595 0.226 0.507 0.875 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 10 5.203 1.536 0.378 0.388 0.778 0.444 N 1.186 Z: 11 4.298 1.526 0.428 0.322 0.700 0.400 CB 1.084 Z: 10 3.413 1.282 0.686 0.556 0.444 0.333 CB 1.121 Z: 6 2.644 1.455 0.441 0.475 0.600 0.600 CB 0.964 Z: 6 3.707 1.398 0.309 0.411 0.800 0.600 N 1.244 Z: 6 2.392 1.326 0.044 0.628 0.800 0.600 CB 0.856 Z: 7 2.268 1.492 0.337 0.083 0.667 0.333 CB 1.194 Z: 6 2.628 1.377 0.000 0.432 0.800 0.600 N 1.144 Z: 7 6.172 1.404 0.496 0.869 1.000 0.833 CB 0.877 Z: 6 5.296 1.419 0.713 0.663 0.800 0.600 CB 1.047 6 residues pruned to eliminate duplicates 282 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 10 D: 10 E: 9 F: 9 G: 16 H: 11 I: 11 J: 18 K: 7 L: 9 M: 16 N: 9 O: 6 P: 8 Q: 15 R: 9 S: 9 T: 8 U: 6 V: 6 W: 6 X: 12 Y: 20 Z: 9 Z: 17 CC for partial structure against native data = 24.02 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.299, Contrast = 0.455, Connect. = 0.666 for dens.mod. cycle 1 = 0.299, Contrast = 0.533, Connect. = 0.689 for dens.mod. cycle 2 = 0.299, Contrast = 0.614, Connect. = 0.722 for dens.mod. cycle 3 = 0.299, Contrast = 0.621, Connect. = 0.726 for dens.mod. cycle 4 = 0.299, Contrast = 0.628, Connect. = 0.730 for dens.mod. cycle 5 = 0.299, Contrast = 0.630, Connect. = 0.732 for dens.mod. cycle 6 = 0.299, Contrast = 0.633, Connect. = 0.735 for dens.mod. cycle 7 = 0.299, Contrast = 0.634, Connect. = 0.736 for dens.mod. cycle 8 = 0.299, Contrast = 0.634, Connect. = 0.737 for dens.mod. cycle 9 = 0.299, Contrast = 0.635, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 957 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 8.097 1.732 0.227 0.513 0.786 0.571 CB 1.279 B: 11 7.462 1.712 0.291 0.562 0.900 0.300 CB 1.118 C: 14 4.174 1.676 0.040 0.403 0.769 0.385 CB 0.956 D: 9 6.415 1.514 0.529 0.675 0.875 0.500 O 0.953 E: 7 7.764 1.882 0.393 0.692 0.833 0.667 CB 1.218 F: 7 6.535 1.635 0.334 0.502 0.833 0.500 O 1.464 G: 8 6.591 1.716 0.181 0.664 0.857 0.714 O 1.232 H: 8 7.048 1.816 0.103 0.554 0.857 0.571 CB 1.473 9 residues pruned to eliminate duplicates I: 12 5.284 1.563 0.201 0.420 0.818 0.636 CB 1.128 J: 8 7.481 1.657 0.257 0.858 1.000 0.714 CB 0.999 7 residues pruned to eliminate duplicates K: 9 9.846 1.707 0.612 0.401 1.000 0.750 CB 1.403 L: 9 8.551 1.834 0.463 0.646 0.875 0.500 CB 1.124 M: 7 2.637 1.339 0.767 0.332 0.667 0.333 N 0.820 N: 14 6.718 1.726 0.335 0.355 0.692 0.385 CB 1.367 5 residues pruned to eliminate duplicates O: 17 5.467 1.680 0.133 0.349 0.688 0.438 CB 1.230 14 residues pruned to eliminate duplicates P: 7 6.925 1.856 0.191 0.483 0.833 0.667 N 1.562 5 residues pruned to eliminate duplicates Q: 10 5.337 1.790 0.300 0.351 0.667 0.444 N 1.347 R: 8 4.046 1.785 -0.106 0.409 0.857 0.571 CB 1.231 S: 9 12.722 1.594 0.920 0.788 1.000 0.625 CB 1.142 T: 8 7.514 1.831 0.502 0.604 0.714 0.571 CB 1.309 8 residues pruned to eliminate duplicates U: 7 7.667 1.889 0.519 0.563 0.667 0.667 CB 1.540 9 residues pruned to eliminate duplicates V: 7 3.961 1.802 0.221 0.230 0.667 0.333 O 1.510 W: 7 2.654 1.669 0.412 0.161 0.500 0.500 O 1.392 X: 6 3.348 1.610 0.561 0.384 0.600 0.400 CB 1.123 Y: 6 7.243 1.892 0.429 0.576 0.800 0.600 O 1.392 6 residues pruned to eliminate duplicates Z: 7 3.764 1.906 0.084 0.336 0.667 0.333 CB 1.334 Z: 7 4.221 1.371 0.655 0.661 0.833 0.333 CB 0.785 Z: 8 3.836 1.786 0.532 0.515 0.857 0.714 CB 0.609 Z: 8 8.207 1.796 0.316 0.609 0.857 0.429 O 1.381 8 residues pruned to eliminate duplicates Z: 6 2.614 1.628 0.225 0.271 0.600 0.400 N 1.267 Z: 7 3.906 1.433 0.321 0.236 1.000 0.333 N 1.145 6 residues pruned to eliminate duplicates Z: 7 4.827 1.541 0.385 0.562 0.833 0.333 N 1.043 Z: 7 11.409 1.944 0.429 0.762 1.000 1.000 CB 1.328 9 residues pruned to eliminate duplicates Z: 8 3.182 1.574 0.354 0.261 0.571 0.286 CB 1.299 7 residues pruned to eliminate duplicates Z: 10 16.329 1.715 0.977 0.832 1.000 0.778 O 1.206 Z: 6 8.429 1.713 0.673 0.619 0.800 0.800 CB 1.470 Z: 6 6.240 1.609 0.131 0.551 1.000 0.400 CB 1.460 6 1.934 1.689 -0.180 0.232 0.800 0.800 CB 1.067 ? Z: 6 2.972 1.589 0.451 0.533 0.600 0.400 N 0.931 Z: 13 8.963 1.791 0.492 0.667 0.750 0.333 CB 1.106 Z: 13 5.476 1.593 0.647 0.414 0.667 0.500 CB 0.989 Z: 8 3.924 1.569 0.300 0.378 0.714 0.571 O 1.160 Z: 6 6.894 1.693 0.767 0.290 1.000 0.600 N 1.305 5 residues pruned to eliminate duplicates Z: 11 7.006 1.719 0.321 0.574 0.900 0.700 CB 1.009 8 residues pruned to eliminate duplicates Z: 9 4.678 1.719 0.380 0.350 0.625 0.500 N 1.313 Z: 7 6.386 1.853 0.208 0.451 0.833 0.333 CB 1.470 5 residues pruned to eliminate duplicates Z: 8 2.906 1.430 0.184 0.319 0.857 0.143 CB 0.923 Z: 11 3.818 1.478 0.361 0.349 0.700 0.400 N 1.010 Z: 6 8.444 1.868 0.339 0.619 1.000 1.000 N 1.350 6 residues pruned to eliminate duplicates Z: 8 4.336 1.603 0.145 0.444 0.857 0.571 CB 1.103 Z: 9 3.068 1.457 0.000 0.307 0.750 0.500 N 1.230 Z: 7 4.516 1.607 0.233 0.386 0.833 0.667 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 6.720 1.590 0.290 0.765 0.800 0.600 CB 1.448 Z: 7 8.513 1.479 1.068 0.414 1.000 0.333 N 1.243 Z: 16 10.150 1.639 0.482 0.456 0.867 0.600 CB 1.302 Z: 6 9.864 1.549 0.758 0.793 1.000 0.800 CB 1.253 Z: 8 4.621 1.781 0.670 0.215 0.714 0.429 CB 1.150 Z: 6 5.701 1.762 -0.038 0.706 1.000 0.600 O 1.247 6 residues pruned to eliminate duplicates Z: 7 3.241 1.516 -0.044 0.520 0.833 0.333 O 1.074 Z: 6 6.248 1.580 0.528 0.793 0.800 0.600 CB 1.119 6 residues pruned to eliminate duplicates Z: 6 6.156 1.683 0.068 0.763 1.000 0.600 CB 1.213 Z: 6 3.519 1.771 0.332 0.286 0.800 0.200 CB 1.061 Z: 15 6.556 1.661 0.524 0.323 0.714 0.429 CB 1.178 Z: 7 11.067 1.849 0.828 0.649 1.000 0.833 CB 1.164 8 residues pruned to eliminate duplicates Z: 8 7.258 1.857 0.171 0.548 0.857 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 7 15.192 1.747 0.933 0.832 1.000 0.833 CB 1.379 6 residues pruned to eliminate duplicates Z: 6 2.097 1.627 -0.232 0.398 0.800 0.400 CB 1.044 Z: 12 8.073 1.798 0.218 0.508 0.909 0.636 CB 1.213 13 residues pruned to eliminate duplicates Z: 15 3.947 1.388 0.299 0.290 0.714 0.357 N 1.037 Z: 7 5.936 1.614 0.291 0.454 1.000 0.500 CB 1.220 7 residues pruned to eliminate duplicates Z: 6 2.507 1.452 0.295 0.291 0.800 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 8 3.246 1.633 0.280 0.203 0.571 0.286 CB 1.462 Z: 12 6.409 1.802 0.120 0.363 0.818 0.455 CB 1.357 Z: 6 4.221 1.647 0.114 0.371 1.000 0.800 CB 1.182 Z: 6 2.980 1.240 0.240 0.746 0.800 0.800 CB 0.870 Z: 9 3.841 1.576 0.361 0.186 0.750 0.250 CB 1.231 5 residues pruned to eliminate duplicates Z: 8 5.943 1.569 0.038 0.683 0.857 0.714 N 1.360 6 residues pruned to eliminate duplicates Z: 7 3.221 1.529 0.303 0.149 0.833 0.500 O 1.221 Z: 7 2.465 1.609 0.261 0.326 0.667 0.333 CB 0.901 7 residues pruned to eliminate duplicates Z: 7 4.965 1.678 0.447 0.308 0.667 0.500 N 1.550 9 residues pruned to eliminate duplicates Z: 6 3.175 1.468 0.429 0.302 0.800 0.600 N 1.055 Z: 7 5.525 1.684 0.062 0.616 0.833 0.667 O 1.355 Z: 6 4.910 1.359 0.529 0.841 0.800 0.400 N 0.985 Z: 14 4.041 1.505 0.333 0.205 0.692 0.462 CB 1.145 7 1.961 1.437 -0.015 0.299 0.833 0.500 CB 0.849 ? Z: 10 10.550 1.456 0.957 0.838 0.889 0.778 CB 1.038 Z: 9 5.230 1.442 0.445 0.517 0.750 0.375 CB 1.163 6 residues pruned to eliminate duplicates Z: 7 2.313 1.372 0.455 0.102 0.667 0.167 O 1.178 Z: 7 2.910 1.583 0.786 0.589 0.667 0.333 CB 0.579 7 residues pruned to eliminate duplicates Z: 7 5.261 1.574 0.667 0.460 0.667 0.667 N 1.279 7 residues pruned to eliminate duplicates Z: 7 4.319 1.592 -0.055 0.500 1.000 0.667 O 1.173 4 residues pruned to eliminate duplicates Z: 9 7.483 1.616 0.141 0.598 1.000 0.750 N 1.307 8 residues pruned to eliminate duplicates Z: 13 7.581 1.388 0.613 0.721 0.917 0.583 CB 0.873 Z: 8 2.104 1.631 0.026 0.267 0.714 0.429 CB 0.867 Z: 12 4.109 1.560 0.288 0.340 0.636 0.455 N 1.153 10 residues pruned to eliminate duplicates Z: 6 2.991 1.410 0.587 0.458 0.800 0.600 N 0.780 Z: 10 6.878 1.718 1.072 0.534 0.889 0.556 CB 0.701 Z: 7 2.100 1.467 0.032 0.332 0.667 0.333 CB 1.022 Z: 7 6.877 1.756 0.538 0.458 0.833 0.333 N 1.302 Z: 11 13.340 1.553 0.690 0.928 1.000 0.700 CB 1.126 9 residues pruned to eliminate duplicates Z: 6 2.348 1.430 0.009 0.489 0.800 0.600 CB 0.920 7 1.974 1.334 0.845 0.246 0.500 0.500 N 0.878 ? 6 1.500 1.278 0.781 0.303 0.600 0.600 CB 0.612 ? Z: 17 6.428 1.589 0.170 0.375 0.812 0.625 CB 1.214 17 residues pruned to eliminate duplicates Z: 8 4.149 1.581 0.330 0.393 0.714 0.429 CB 1.170 Z: 8 3.481 1.201 0.141 0.711 1.000 0.571 O 0.792 Z: 11 8.129 1.641 0.801 0.370 0.700 0.300 N 1.428 11 residues pruned to eliminate duplicates Z: 7 3.573 1.644 0.406 0.242 0.833 0.500 CB 1.020 Z: 6 3.566 1.257 0.781 0.630 0.600 0.400 CB 1.050 Z: 10 3.269 1.540 0.314 0.338 0.667 0.444 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 2.505 1.440 0.366 0.299 0.600 0.400 N 1.188 Z: 6 4.848 1.698 0.121 0.659 0.800 0.400 O 1.228 6 residues pruned to eliminate duplicates Z: 7 4.496 1.307 0.227 0.520 1.000 0.667 N 1.121 Z: 6 2.239 1.323 0.799 0.357 0.800 0.400 O 0.614 Z: 7 6.739 1.538 0.425 0.621 0.833 0.500 CB 1.343 6 residues pruned to eliminate duplicates Z: 8 8.345 1.682 0.331 0.647 1.000 0.571 O 1.228 8 residues pruned to eliminate duplicates 9 1.849 1.387 0.334 0.175 0.500 0.375 CB 1.047 ? Z: 7 2.703 1.285 0.474 0.395 0.667 0.500 N 0.977 Z: 12 3.935 1.502 0.386 0.403 0.727 0.273 CB 0.867 Z: 12 5.250 1.695 0.469 0.168 0.636 0.273 CB 1.496 Z: 6 3.637 1.493 0.233 0.371 1.000 1.000 CB 1.014 Using tripeptides from previous cycle as seeds Z: 7 6.420 1.393 0.383 0.679 1.000 0.333 CB 1.155 Z: 6 5.706 1.772 0.782 0.338 0.800 0.800 O 1.206 6 residues pruned to eliminate duplicates Z: 9 7.200 1.685 0.295 0.646 1.000 0.625 CB 1.018 9 residues pruned to eliminate duplicates Z: 7 4.569 1.630 0.344 0.544 0.667 0.500 O 1.224 Z: 7 3.199 1.398 0.458 0.617 0.667 0.500 CB 0.861 7 residues pruned to eliminate duplicates Z: 8 5.292 1.657 0.529 0.473 0.714 0.429 O 1.137 7 residues pruned to eliminate duplicates Z: 11 10.606 1.387 0.794 0.798 0.900 0.600 N 1.154 8 residues pruned to eliminate duplicates Z: 7 9.127 1.660 0.553 0.714 1.000 0.667 CB 1.190 7 residues pruned to eliminate duplicates Z: 9 7.384 1.710 0.372 0.523 0.875 0.500 CB 1.243 9 residues pruned to eliminate duplicates Z: 9 5.345 1.712 0.416 0.507 0.625 0.500 O 1.238 9 residues pruned to eliminate duplicates Z: 14 6.160 1.594 0.230 0.386 0.769 0.615 O 1.278 Z: 6 3.038 1.669 0.410 0.575 0.400 0.200 O 1.343 7 residues pruned to eliminate duplicates Z: 7 6.028 1.651 0.432 0.651 0.667 0.333 CB 1.356 6 residues pruned to eliminate duplicates Z: 7 5.218 1.575 0.290 0.669 0.667 0.167 O 1.345 7 residues pruned to eliminate duplicates Z: 6 4.134 1.544 0.316 0.375 0.800 0.400 N 1.299 6 residues pruned to eliminate duplicates 7 1.681 1.435 0.458 0.291 0.500 0.333 CB 0.830 ? Z: 7 2.726 1.335 0.532 0.237 0.667 0.167 CB 1.107 Z: 7 2.954 1.414 0.241 0.362 0.667 0.500 CB 1.196 8 residues pruned to eliminate duplicates Z: 6 5.547 1.585 0.320 0.437 1.000 0.600 CB 1.266 Z: 6 5.528 1.599 0.745 0.290 0.800 0.400 N 1.402 Z: 6 4.658 1.660 0.195 0.261 1.000 0.600 N 1.380 6 residues pruned to eliminate duplicates Z: 8 7.674 1.872 0.040 0.561 1.000 0.714 CB 1.404 14 residues pruned to eliminate duplicates Z: 6 2.362 1.563 0.115 0.276 0.600 0.000 N 1.302 Z: 11 11.877 1.746 0.484 0.839 0.900 0.500 O 1.203 11 residues pruned to eliminate duplicates Z: 13 11.449 1.645 0.724 0.835 0.833 0.417 CB 1.047 16 residues pruned to eliminate duplicates Z: 11 8.747 1.676 0.617 0.771 0.700 0.700 O 1.147 11 residues pruned to eliminate duplicates Z: 12 7.829 1.754 0.565 0.448 0.636 0.545 CB 1.426 12 residues pruned to eliminate duplicates Z: 15 8.825 1.700 0.578 0.493 0.714 0.500 CB 1.238 15 residues pruned to eliminate duplicates Z: 25 8.057 1.708 0.352 0.374 0.667 0.333 CB 1.222 31 residues pruned to eliminate duplicates Z: 12 8.232 1.688 0.356 0.804 0.636 0.455 CB 1.307 12 residues pruned to eliminate duplicates Z: 7 5.320 1.645 0.515 0.430 0.833 0.500 N 1.124 Z: 10 14.606 1.794 0.878 0.790 0.889 0.778 CB 1.260 9 residues pruned to eliminate duplicates Z: 10 17.473 1.826 0.905 0.850 1.000 0.778 CB 1.240 11 residues pruned to eliminate duplicates Z: 10 13.915 1.812 0.745 0.769 0.889 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 11 14.764 1.816 0.811 0.711 0.900 0.600 CB 1.301 11 residues pruned to eliminate duplicates Z: 11 16.082 1.809 0.692 0.806 1.000 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 9 6.911 1.862 0.350 0.371 0.750 0.500 CB 1.488 9 residues pruned to eliminate duplicates Z: 6 6.700 1.886 0.395 0.422 0.800 0.400 O 1.544 6 residues pruned to eliminate duplicates Z: 10 12.258 1.788 0.604 0.558 0.889 0.556 CB 1.515 10 residues pruned to eliminate duplicates Z: 11 5.669 1.603 0.436 0.490 0.700 0.300 O 1.123 7 residues pruned to eliminate duplicates Z: 7 3.524 1.536 0.560 0.562 0.667 0.500 O 0.848 7 residues pruned to eliminate duplicates Z: 6 6.017 1.733 0.688 0.665 0.600 0.400 N 1.316 6 residues pruned to eliminate duplicates Z: 8 5.796 1.676 0.692 0.570 0.714 0.286 N 1.011 8 residues pruned to eliminate duplicates Z: 10 7.013 1.650 0.450 0.633 0.889 0.778 N 0.971 16 residues pruned to eliminate duplicates Z: 12 11.123 1.618 0.521 0.706 0.909 0.364 N 1.243 10 residues pruned to eliminate duplicates Z: 11 12.215 1.651 0.846 0.798 0.900 0.400 CB 1.084 17 residues pruned to eliminate duplicates Z: 8 10.748 1.580 0.768 0.812 1.000 0.286 CB 1.109 8 residues pruned to eliminate duplicates Z: 7 3.264 1.616 0.213 0.316 0.667 0.333 CB 1.250 7 residues pruned to eliminate duplicates Z: 6 2.120 1.541 0.288 0.308 0.600 0.400 CB 0.985 Z: 6 2.692 1.610 1.060 0.438 0.400 0.000 CB 0.968 Z: 9 5.469 1.510 0.383 0.310 0.875 0.500 O 1.305 9 residues pruned to eliminate duplicates Z: 18 9.978 1.658 0.399 0.446 0.882 0.412 CB 1.250 16 residues pruned to eliminate duplicates Z: 7 2.263 1.366 0.296 0.412 0.833 0.500 N 0.687 7 residues pruned to eliminate duplicates Z: 9 6.151 1.437 0.597 0.567 0.750 0.625 N 1.185 5 residues pruned to eliminate duplicates Z: 8 5.866 1.648 0.274 0.737 0.857 0.714 CB 0.996 6 residues pruned to eliminate duplicates Z: 7 7.920 1.706 0.726 0.709 0.833 0.500 CB 1.090 8 residues pruned to eliminate duplicates Z: 7 6.059 1.707 0.083 0.769 0.833 0.667 CB 1.266 7 residues pruned to eliminate duplicates Z: 9 4.531 1.589 0.211 0.553 0.750 0.375 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 7.987 1.728 0.245 0.827 1.000 0.800 CB 1.251 6 residues pruned to eliminate duplicates Z: 6 7.784 1.638 0.415 0.858 1.000 1.000 CB 1.106 6 residues pruned to eliminate duplicates Z: 18 5.872 1.746 0.281 0.344 0.647 0.471 CB 1.166 Z: 6 2.627 1.609 0.476 0.657 0.400 0.400 O 1.069 6 residues pruned to eliminate duplicates Z: 21 6.804 1.698 0.081 0.417 0.850 0.500 CB 1.064 51 residues pruned to eliminate duplicates Z: 10 8.231 1.725 0.669 0.679 0.778 0.444 CB 1.039 10 residues pruned to eliminate duplicates Z: 26 11.302 1.632 0.392 0.453 0.840 0.480 CB 1.243 22 residues pruned to eliminate duplicates Z: 14 9.115 1.676 0.486 0.739 0.769 0.615 CB 1.066 16 residues pruned to eliminate duplicates Z: 12 9.110 1.748 0.603 0.742 0.818 0.545 CB 0.964 14 residues pruned to eliminate duplicates Z: 9 4.946 1.846 0.659 0.692 0.500 0.375 CB 0.958 7 residues pruned to eliminate duplicates Z: 13 9.623 1.692 0.596 0.794 0.833 0.667 CB 0.954 13 residues pruned to eliminate duplicates Z: 9 4.517 1.714 0.305 0.642 0.625 0.250 CB 1.000 9 residues pruned to eliminate duplicates Z: 22 9.165 1.684 0.433 0.491 0.714 0.524 CB 1.170 22 residues pruned to eliminate duplicates 7 0.000 1.678 0.486 0.364 0.000 0.000 N 1.256 ? Z: 10 6.395 1.779 0.560 0.314 0.667 0.444 CB 1.415 Z: 17 6.960 1.649 0.501 0.706 0.625 0.625 CB 0.932 25 residues pruned to eliminate duplicates Z: 6 4.462 1.699 0.120 0.352 1.000 0.400 CB 1.232 7 residues pruned to eliminate duplicates Z: 6 5.163 1.463 0.457 0.721 0.800 0.400 CB 1.109 Z: 8 5.369 1.395 0.354 0.713 0.857 0.571 CB 1.034 6 residues pruned to eliminate duplicates Z: 6 4.814 1.438 0.363 0.690 0.800 0.400 O 1.154 6 residues pruned to eliminate duplicates Z: 8 3.355 1.599 0.244 0.383 0.714 0.429 CB 1.011 Z: 8 3.287 1.462 0.408 0.585 0.714 0.286 CB 0.778 8 residues pruned to eliminate duplicates Z: 7 3.459 1.327 0.471 0.705 0.833 0.500 CB 0.721 8 residues pruned to eliminate duplicates Z: 6 3.048 1.381 0.404 0.621 0.600 0.200 CB 1.046 6 residues pruned to eliminate duplicates Z: 8 4.711 1.611 0.496 0.510 0.714 0.143 CB 1.024 7 residues pruned to eliminate duplicates Z: 9 5.881 1.283 0.966 0.572 0.750 0.125 CB 1.026 6 residues pruned to eliminate duplicates Z: 8 5.678 1.708 0.145 0.770 0.857 0.429 CB 1.008 8 residues pruned to eliminate duplicates Z: 7 6.158 1.605 0.288 0.713 0.833 0.667 CB 1.202 7 residues pruned to eliminate duplicates Z: 9 6.696 1.665 0.270 0.764 1.000 0.625 CB 0.886 9 residues pruned to eliminate duplicates Z: 11 6.667 1.647 0.106 0.570 1.000 0.400 CB 1.081 11 residues pruned to eliminate duplicates Z: 6 5.590 1.797 0.366 0.648 0.800 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 7 7.145 1.820 0.138 0.660 1.000 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 9.703 1.921 0.532 0.851 0.800 0.800 CB 1.364 6 residues pruned to eliminate duplicates Z: 15 5.874 1.554 0.565 0.342 0.714 0.500 CB 1.074 14 residues pruned to eliminate duplicates Z: 7 3.686 1.331 0.868 0.510 0.833 0.500 N 0.719 7 residues pruned to eliminate duplicates Z: 10 6.643 1.723 0.844 0.370 0.556 0.444 O 1.441 16 residues pruned to eliminate duplicates Z: 6 5.101 1.276 1.097 0.484 0.800 0.400 N 1.084 Z: 8 4.283 1.513 0.491 0.404 0.714 0.429 N 1.111 7 residues pruned to eliminate duplicates 6 1.453 1.113 0.614 0.451 0.800 0.600 O 0.476 ? Z: 6 3.091 1.551 0.047 0.293 1.000 0.600 CB 1.073 Z: 6 2.869 1.558 0.485 0.337 0.800 0.600 O 0.828 6 residues pruned to eliminate duplicates Z: 9 5.049 1.852 0.193 0.294 0.750 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 18 9.960 1.736 0.602 0.416 0.706 0.471 CB 1.343 6 residues pruned to eliminate duplicates Z: 10 9.156 1.457 0.726 0.737 1.000 0.778 CB 0.981 11 residues pruned to eliminate duplicates Z: 9 4.577 1.602 0.541 0.537 0.750 0.500 CB 0.843 8 residues pruned to eliminate duplicates Z: 8 4.726 1.568 0.484 0.863 1.000 0.714 CB 0.563 8 residues pruned to eliminate duplicates Z: 10 6.026 1.628 0.286 0.581 0.778 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 9 6.478 1.555 0.532 0.596 0.875 0.500 O 1.002 9 residues pruned to eliminate duplicates Z: 8 2.455 1.583 0.270 0.216 0.857 0.429 CB 0.752 8 residues pruned to eliminate duplicates Z: 9 3.937 1.681 0.260 0.375 0.625 0.250 CB 1.201 Z: 11 6.589 1.644 0.259 0.579 0.800 0.600 CB 1.167 9 residues pruned to eliminate duplicates Z: 11 3.900 1.318 0.586 0.745 1.000 0.500 CB 0.474 3 residues pruned to eliminate duplicates Z: 6 4.660 1.627 0.224 0.421 1.000 0.600 CB 1.137 6 residues pruned to eliminate duplicates Z: 6 7.196 1.926 0.291 0.628 0.800 0.800 CB 1.434 6 residues pruned to eliminate duplicates Z: 10 6.832 1.820 0.142 0.516 0.889 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 12 7.460 1.742 0.321 0.466 0.818 0.636 CB 1.236 12 residues pruned to eliminate duplicates Z: 11 6.630 1.476 0.508 0.572 0.700 0.400 O 1.255 Z: 7 5.032 1.413 0.340 0.833 0.833 0.833 CB 0.976 7 residues pruned to eliminate duplicates Z: 10 4.789 1.566 0.212 0.592 0.778 0.667 CB 0.990 17 residues pruned to eliminate duplicates Z: 8 4.054 1.220 0.471 0.714 0.857 0.429 CB 0.820 8 residues pruned to eliminate duplicates Z: 14 4.896 1.687 0.086 0.532 0.692 0.308 CB 1.038 14 residues pruned to eliminate duplicates Z: 7 5.555 1.573 0.506 0.796 1.000 0.667 CB 0.739 7 residues pruned to eliminate duplicates Z: 9 5.889 1.687 0.034 0.504 1.000 0.500 O 1.189 6 residues pruned to eliminate duplicates 224 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 6 D: 7 E: 6 F: 7 G: 11 H: 9 I: 12 J: 10 K: 11 L: 18 M: 6 N: 7 O: 26 P: 6 Q: 6 R: 11 S: 11 T: 6 U: 11 V: 10 W: 10 CC for partial structure against native data = 22.39 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.472, Connect. = 0.660 for dens.mod. cycle 1 = 0.299, Contrast = 0.552, Connect. = 0.686 for dens.mod. cycle 2 = 0.299, Contrast = 0.621, Connect. = 0.718 for dens.mod. cycle 3 = 0.299, Contrast = 0.627, Connect. = 0.723 for dens.mod. cycle 4 = 0.299, Contrast = 0.631, Connect. = 0.726 for dens.mod. cycle 5 = 0.299, Contrast = 0.632, Connect. = 0.730 for dens.mod. cycle 6 = 0.299, Contrast = 0.632, Connect. = 0.733 for dens.mod. cycle 7 = 0.299, Contrast = 0.631, Connect. = 0.734 for dens.mod. cycle 8 = 0.299, Contrast = 0.630, Connect. = 0.736 for dens.mod. cycle 9 = 0.299, Contrast = 0.629, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1013 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 7.321 1.949 0.329 0.357 0.636 0.273 CB 1.562 B: 8 3.007 1.636 0.454 0.482 0.714 0.429 CB 0.681 C: 21 6.338 1.749 0.341 0.220 0.600 0.250 CB 1.399 D: 6 9.431 1.876 0.202 0.694 1.000 0.600 O 1.566 E: 8 3.203 1.634 0.148 0.386 0.571 0.286 CB 1.274 F: 6 5.664 1.857 0.327 0.579 0.600 0.600 N 1.588 6 residues pruned to eliminate duplicates G: 6 3.469 2.114 0.045 0.689 0.800 0.800 CB 0.738 H: 14 10.236 1.791 0.297 0.529 0.923 0.462 CB 1.286 14 residues pruned to eliminate duplicates I: 7 7.020 1.822 0.284 0.804 0.667 0.500 CB 1.410 J: 8 3.847 1.820 0.091 0.330 0.571 0.286 N 1.544 8 residues pruned to eliminate duplicates K: 9 3.881 1.560 0.152 0.524 0.750 0.625 CB 0.993 L: 6 5.593 1.933 -0.020 0.483 0.800 0.600 CB 1.678 M: 6 4.059 1.833 -0.043 0.372 0.800 0.400 O 1.484 7 residues pruned to eliminate duplicates N: 7 5.698 1.736 0.372 0.412 0.833 0.500 CB 1.285 O: 16 13.790 1.827 0.687 0.796 0.733 0.467 CB 1.216 P: 19 7.789 1.953 0.185 0.385 0.667 0.389 CB 1.345 31 residues pruned to eliminate duplicates Q: 14 5.639 1.778 0.308 0.291 0.692 0.462 CB 1.228 14 residues pruned to eliminate duplicates R: 6 2.311 1.949 0.282 0.497 0.600 0.600 CB 0.691 6 residues pruned to eliminate duplicates S: 10 5.952 1.496 0.289 0.518 0.889 0.667 CB 1.137 T: 9 4.159 1.471 0.215 0.413 0.750 0.375 CB 1.202 U: 6 3.085 1.748 0.342 0.472 0.600 0.600 CB 1.008 V: 10 7.766 1.938 0.481 0.534 0.778 0.556 CB 1.121 W: 11 6.211 2.018 0.005 0.441 0.700 0.500 CB 1.470 X: 7 6.947 1.700 0.539 0.620 0.833 0.500 N 1.161 Y: 8 5.397 2.110 -0.014 0.440 0.714 0.571 CB 1.462 8 residues pruned to eliminate duplicates Z: 6 3.800 2.000 0.378 0.675 0.800 0.800 CB 0.656 6 residues pruned to eliminate duplicates Z: 9 4.966 1.923 -0.120 0.554 0.875 0.500 CB 1.125 9 residues pruned to eliminate duplicates Z: 8 3.874 1.652 -0.032 0.472 0.714 0.714 CB 1.319 Z: 7 5.074 1.851 0.220 0.276 0.833 0.500 CB 1.418 Z: 10 6.394 1.723 0.359 0.404 0.778 0.444 CB 1.294 Z: 8 2.711 1.575 0.450 0.204 0.571 0.429 CB 1.116 Z: 10 5.905 2.038 -0.024 0.404 0.778 0.556 CB 1.407 9 residues pruned to eliminate duplicates Z: 9 10.149 2.065 0.175 0.630 0.875 0.750 CB 1.495 12 residues pruned to eliminate duplicates Z: 11 3.631 1.772 0.130 0.267 0.600 0.200 CB 1.246 10 residues pruned to eliminate duplicates Z: 14 6.681 1.784 0.080 0.288 0.923 0.538 CB 1.323 7 residues pruned to eliminate duplicates 6 1.742 1.479 0.746 0.310 0.400 0.400 CB 0.931 ? Z: 15 5.682 1.645 0.278 0.301 0.714 0.500 CB 1.262 15 residues pruned to eliminate duplicates Z: 7 5.584 1.895 0.171 0.657 0.833 0.500 CB 1.066 Z: 11 7.083 1.753 0.477 0.414 0.700 0.600 CB 1.352 Z: 13 3.929 1.511 0.252 0.565 0.667 0.417 CB 0.844 Z: 15 7.926 1.872 0.130 0.446 0.786 0.643 CB 1.348 11 residues pruned to eliminate duplicates Z: 7 2.035 1.290 -0.116 0.362 0.833 0.500 N 1.014 Z: 7 4.542 1.589 0.871 0.338 0.667 0.500 CB 1.117 Z: 10 4.768 1.556 0.310 0.258 0.778 0.444 CB 1.323 Z: 6 2.668 1.506 0.207 0.317 0.600 0.200 N 1.339 Z: 6 6.352 1.381 0.582 0.613 1.000 0.800 O 1.168 Z: 9 6.372 1.510 0.370 0.487 0.875 0.375 CB 1.260 Z: 12 7.197 1.576 0.866 0.793 0.636 0.455 CB 0.896 Z: 8 8.627 1.830 0.326 0.536 0.857 0.571 CB 1.513 7 residues pruned to eliminate duplicates Z: 6 3.472 1.825 -0.155 0.295 0.800 0.600 N 1.583 6 residues pruned to eliminate duplicates Z: 6 4.601 1.855 0.093 0.581 0.600 0.600 CB 1.565 6 residues pruned to eliminate duplicates Z: 7 2.027 1.698 0.090 0.513 0.667 0.667 CB 0.662 Z: 9 3.388 1.532 0.156 0.226 0.750 0.500 CB 1.241 8 residues pruned to eliminate duplicates Z: 9 8.277 1.768 0.959 0.751 0.750 0.625 CB 0.900 Z: 8 4.781 1.686 0.589 0.273 0.714 0.429 CB 1.222 6 residues pruned to eliminate duplicates Z: 8 3.883 1.699 0.163 0.629 0.857 0.714 CB 0.767 Z: 14 5.594 1.522 0.578 0.268 0.769 0.308 N 1.094 Z: 11 6.065 2.050 0.169 0.461 0.700 0.500 CB 1.190 11 residues pruned to eliminate duplicates Z: 10 6.981 1.734 0.542 0.501 0.778 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 6.035 1.636 0.495 0.745 1.000 0.778 CB 0.661 Z: 7 4.180 1.558 0.316 0.681 0.667 0.500 N 1.057 Z: 9 7.355 1.809 0.580 0.519 0.750 0.375 CB 1.190 8 residues pruned to eliminate duplicates Z: 6 4.851 1.756 0.603 0.866 1.000 0.800 CB 0.564 Z: 17 11.035 1.685 0.719 0.740 0.688 0.562 CB 1.117 17 residues pruned to eliminate duplicates Z: 13 9.280 1.869 0.325 0.410 0.833 0.500 CB 1.427 14 residues pruned to eliminate duplicates Z: 6 2.757 1.368 0.850 0.623 0.800 0.800 CB 0.542 Z: 9 5.291 1.732 0.029 0.570 0.750 0.625 CB 1.308 9 residues pruned to eliminate duplicates Z: 11 5.397 1.559 0.343 0.534 0.700 0.500 CB 1.127 9 residues pruned to eliminate duplicates Z: 6 4.440 1.465 0.403 0.466 0.800 0.600 O 1.249 Z: 12 2.623 1.574 0.192 0.272 0.636 0.455 CB 0.858 Z: 12 6.939 1.413 0.651 0.429 0.818 0.364 N 1.180 Z: 6 8.106 1.363 1.011 0.685 1.000 0.600 CB 1.116 Z: 8 3.601 1.542 0.586 0.224 0.571 0.286 N 1.345 Z: 11 6.449 1.490 0.941 0.378 0.800 0.400 CB 1.004 10 residues pruned to eliminate duplicates Z: 7 3.695 1.645 0.296 0.318 0.667 0.500 N 1.297 Z: 10 4.447 1.846 0.032 0.258 0.778 0.444 CB 1.319 10 residues pruned to eliminate duplicates Z: 8 4.178 1.387 0.406 0.498 0.714 0.286 CB 1.137 Z: 8 4.672 1.290 0.413 0.575 0.857 0.857 O 1.051 Z: 7 8.270 1.804 0.001 0.646 1.000 0.667 O 1.631 Z: 13 11.569 1.770 0.525 0.818 0.833 0.583 CB 1.127 10 residues pruned to eliminate duplicates Z: 6 4.578 1.514 0.723 0.289 0.800 0.400 CB 1.243 Z: 7 5.085 1.577 0.920 0.505 0.667 0.333 CB 1.023 Z: 6 10.178 1.613 0.797 0.743 1.000 0.800 O 1.263 Z: 17 12.824 1.978 0.261 0.523 0.812 0.688 CB 1.546 Z: 8 2.958 1.602 0.284 0.173 0.714 0.429 CB 1.131 8 residues pruned to eliminate duplicates Z: 6 2.632 1.683 0.570 0.290 0.400 0.400 CB 1.410 6 residues pruned to eliminate duplicates Z: 11 6.549 1.455 0.482 0.469 0.800 0.400 N 1.239 Z: 6 3.942 1.567 0.337 0.856 1.000 0.800 CB 0.620 Z: 19 6.605 1.851 0.157 0.359 0.667 0.389 CB 1.269 19 residues pruned to eliminate duplicates Z: 9 3.370 1.487 0.923 0.227 0.500 0.250 N 1.146 Z: 8 4.842 1.485 0.394 0.377 0.857 0.286 N 1.176 8 residues pruned to eliminate duplicates Z: 6 2.956 1.574 0.075 0.266 0.800 0.600 CB 1.275 Z: 8 4.189 1.317 0.256 0.725 1.000 0.571 CB 0.781 Z: 6 3.811 1.504 -0.029 0.609 0.800 0.600 C 1.315 Z: 14 5.501 1.683 0.095 0.473 0.692 0.538 CB 1.229 Z: 6 3.391 1.481 0.396 0.624 0.800 0.800 CB 0.816 6 residues pruned to eliminate duplicates Z: 11 6.284 1.605 0.487 0.319 0.800 0.400 N 1.270 Z: 6 3.987 1.335 0.290 0.656 0.800 0.600 O 1.119 Z: 12 8.390 1.655 0.463 0.642 0.727 0.545 CB 1.258 12 residues pruned to eliminate duplicates 7 1.986 1.602 0.261 0.114 0.667 0.333 CB 0.981 ? Z: 7 4.273 1.493 0.530 0.496 0.667 0.500 N 1.149 Z: 7 6.828 1.555 0.339 0.486 1.000 0.500 N 1.357 6 residues pruned to eliminate duplicates Z: 6 4.548 1.249 0.682 0.821 1.000 0.800 CB 0.733 Z: 6 2.428 1.443 0.415 0.288 0.800 0.400 CB 0.843 Z: 7 3.377 1.444 0.032 0.399 0.833 0.333 CB 1.234 Z: 8 5.880 1.530 0.726 0.784 0.857 0.571 CB 0.765 10 residues pruned to eliminate duplicates Z: 8 6.653 1.604 0.583 0.699 0.714 0.571 O 1.156 Z: 11 3.060 1.362 0.556 0.149 0.700 0.500 N 1.005 6 1.401 1.358 0.420 0.270 0.400 0.400 CB 1.054 ? Z: 8 7.366 1.675 0.382 0.590 0.857 0.286 CB 1.288 Z: 6 3.025 1.330 0.836 0.428 0.600 0.400 CB 0.994 6 residues pruned to eliminate duplicates Z: 8 6.174 1.697 0.172 0.808 1.000 1.000 CB 0.897 Using tripeptides from previous cycle as seeds Z: 7 5.591 1.852 -0.102 0.662 1.000 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 7 5.647 1.754 0.269 0.724 0.833 0.833 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 6.787 1.867 0.109 0.781 0.800 0.600 N 1.432 6 residues pruned to eliminate duplicates Z: 6 5.594 1.853 -0.121 0.810 1.000 0.800 CB 1.173 6 residues pruned to eliminate duplicates Z: 12 4.293 1.711 0.356 0.366 0.545 0.182 CB 1.181 7 residues pruned to eliminate duplicates Z: 13 5.753 1.492 0.349 0.620 0.750 0.333 CB 0.982 13 residues pruned to eliminate duplicates Z: 9 7.783 1.641 0.314 0.582 0.875 0.500 CB 1.348 9 residues pruned to eliminate duplicates Z: 7 3.880 1.749 0.280 0.496 0.500 0.333 CB 1.421 5 residues pruned to eliminate duplicates Z: 7 2.789 1.743 0.107 0.663 0.500 0.500 CB 1.016 8 residues pruned to eliminate duplicates Z: 8 7.135 1.586 0.550 0.669 1.000 0.286 CB 0.938 8 residues pruned to eliminate duplicates Z: 7 7.285 1.699 0.342 0.626 1.000 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 7 5.340 1.640 0.657 0.599 0.667 0.333 CB 1.094 Z: 7 5.124 1.533 0.462 0.697 0.667 0.333 CB 1.170 Z: 8 4.968 1.589 0.166 0.725 0.714 0.286 CB 1.158 7 residues pruned to eliminate duplicates Z: 6 6.037 1.591 0.470 0.748 0.800 0.200 N 1.156 6 residues pruned to eliminate duplicates Z: 6 5.984 1.760 0.627 0.633 0.600 0.000 CB 1.374 Z: 6 5.369 1.450 0.366 0.468 1.000 0.400 CB 1.252 Z: 8 4.928 1.461 0.148 0.700 0.857 0.429 CB 1.079 Z: 7 6.140 1.452 0.402 0.779 0.833 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 3.041 1.682 0.334 0.311 0.600 0.200 N 1.245 6 residues pruned to eliminate duplicates Z: 8 3.610 1.726 0.226 0.297 0.714 0.143 CB 1.132 8 residues pruned to eliminate duplicates Z: 7 2.254 1.527 0.543 0.375 0.667 0.333 CB 0.670 Z: 11 8.555 1.404 0.486 0.761 1.000 0.600 CB 1.029 15 residues pruned to eliminate duplicates Z: 7 6.835 1.483 0.519 0.626 1.000 0.667 CB 1.100 7 residues pruned to eliminate duplicates Z: 6 3.122 1.627 0.180 0.338 0.600 0.600 CB 1.447 Z: 12 13.743 1.741 0.666 0.824 1.000 0.909 CB 1.079 15 residues pruned to eliminate duplicates Z: 14 12.160 1.710 0.789 0.867 0.923 0.692 CB 0.873 15 residues pruned to eliminate duplicates Z: 14 10.555 1.592 0.776 0.782 0.923 0.692 CB 0.874 14 residues pruned to eliminate duplicates Z: 11 9.045 1.737 0.632 0.612 0.700 0.500 CB 1.296 17 residues pruned to eliminate duplicates Z: 18 8.843 1.567 0.766 0.756 0.647 0.529 CB 0.953 18 residues pruned to eliminate duplicates Z: 11 10.307 1.718 0.641 0.481 0.900 0.300 O 1.310 Z: 17 14.299 1.627 0.716 0.777 0.875 0.500 CB 1.146 24 residues pruned to eliminate duplicates Z: 13 10.406 1.709 1.066 0.819 0.667 0.417 CB 0.968 13 residues pruned to eliminate duplicates Z: 16 11.075 1.736 0.485 0.557 0.800 0.400 CB 1.313 16 residues pruned to eliminate duplicates Z: 6 4.244 1.629 0.172 0.559 0.800 0.200 CB 1.173 6 residues pruned to eliminate duplicates Z: 8 7.037 1.794 0.441 0.479 0.857 0.429 CB 1.227 Z: 7 6.446 1.848 0.272 0.715 0.833 0.667 CB 1.105 Z: 12 6.758 1.628 0.635 0.595 0.636 0.455 CB 1.099 9 residues pruned to eliminate duplicates Z: 10 10.600 1.652 0.664 0.812 0.889 0.778 CB 1.102 Z: 8 8.387 1.764 0.733 0.685 0.857 0.143 CB 1.021 8 residues pruned to eliminate duplicates Z: 7 6.738 1.786 0.379 0.475 1.000 0.333 CB 1.145 Z: 11 9.534 1.812 0.459 0.726 0.800 0.500 CB 1.163 18 residues pruned to eliminate duplicates Z: 8 5.860 1.734 0.648 0.559 0.571 0.143 N 1.280 8 residues pruned to eliminate duplicates Z: 6 5.464 1.736 0.175 0.674 1.000 0.800 CB 1.020 Z: 9 10.437 1.772 0.551 0.827 0.875 0.875 O 1.157 6 residues pruned to eliminate duplicates Z: 10 11.794 1.800 0.616 0.775 0.889 0.667 O 1.192 9 residues pruned to eliminate duplicates Z: 8 10.342 1.737 0.841 0.696 0.857 0.571 O 1.192 8 residues pruned to eliminate duplicates Z: 11 12.634 1.732 0.576 0.785 0.900 0.700 O 1.265 10 residues pruned to eliminate duplicates Z: 10 13.188 1.756 0.728 0.735 0.889 0.444 CB 1.320 10 residues pruned to eliminate duplicates Z: 6 2.673 1.562 0.621 0.444 0.800 0.600 CB 0.625 6 residues pruned to eliminate duplicates Z: 11 4.769 1.752 0.139 0.311 0.700 0.200 O 1.332 11 residues pruned to eliminate duplicates Z: 6 2.817 1.743 0.154 0.344 0.600 0.400 CB 1.237 Z: 7 5.036 1.703 0.054 0.261 1.000 0.167 N 1.504 6 residues pruned to eliminate duplicates Z: 6 2.848 1.498 0.867 0.436 0.600 0.600 O 0.811 6 residues pruned to eliminate duplicates Z: 11 6.205 1.876 0.397 0.533 0.600 0.400 CB 1.207 21 residues pruned to eliminate duplicates Z: 6 3.773 1.359 0.809 0.408 0.800 0.400 N 0.945 6 residues pruned to eliminate duplicates Z: 13 4.054 1.793 0.172 0.363 0.583 0.417 CB 1.107 13 residues pruned to eliminate duplicates Z: 15 7.848 1.890 0.114 0.368 0.786 0.500 CB 1.461 15 residues pruned to eliminate duplicates 9 1.546 1.451 0.497 0.161 0.500 0.250 N 0.762 ? 7 1.205 1.506 -0.008 0.196 0.667 0.333 CB 0.709 ? Z: 7 5.074 1.775 0.028 0.651 0.833 0.333 CB 1.183 Z: 7 7.485 1.768 0.110 0.847 1.000 0.833 CB 1.156 7 residues pruned to eliminate duplicates Z: 7 6.606 1.644 0.269 0.750 1.000 0.667 CB 1.034 6 residues pruned to eliminate duplicates Z: 8 7.099 1.634 0.465 0.677 0.857 0.571 O 1.111 8 residues pruned to eliminate duplicates Z: 6 5.955 1.667 0.818 0.576 0.800 0.400 O 1.021 7 residues pruned to eliminate duplicates Z: 6 6.618 1.734 0.232 0.413 1.000 0.600 CB 1.518 Z: 6 2.069 1.624 0.502 0.214 0.600 0.400 N 0.885 Z: 7 3.567 1.908 0.065 0.335 0.667 0.167 CB 1.288 7 residues pruned to eliminate duplicates Z: 11 9.328 2.020 0.278 0.485 0.800 0.700 CB 1.450 11 residues pruned to eliminate duplicates Z: 9 10.834 1.788 0.490 0.658 0.875 0.750 O 1.419 Z: 8 7.436 1.804 0.585 0.642 0.714 0.571 O 1.205 17 residues pruned to eliminate duplicates Z: 24 10.825 1.877 0.244 0.411 0.739 0.435 CB 1.436 35 residues pruned to eliminate duplicates Z: 13 6.926 1.810 0.260 0.528 0.750 0.333 CB 1.137 12 residues pruned to eliminate duplicates Z: 14 9.953 1.829 0.519 0.803 0.692 0.462 CB 1.102 14 residues pruned to eliminate duplicates Z: 22 16.125 2.008 0.429 0.609 0.857 0.571 CB 1.290 35 residues pruned to eliminate duplicates Z: 14 10.121 1.886 0.658 0.643 0.846 0.462 CB 0.928 15 residues pruned to eliminate duplicates Z: 12 11.889 1.988 0.641 0.744 0.727 0.727 CB 1.214 12 residues pruned to eliminate duplicates Z: 9 6.452 1.951 0.053 0.298 0.875 0.500 CB 1.590 9 residues pruned to eliminate duplicates Z: 25 14.742 1.931 0.489 0.534 0.708 0.542 CB 1.428 25 residues pruned to eliminate duplicates Z: 6 5.989 1.934 0.409 0.583 0.800 0.600 CB 1.133 4 residues pruned to eliminate duplicates Z: 11 8.414 1.862 0.797 0.727 0.600 0.500 CB 1.080 11 residues pruned to eliminate duplicates Z: 9 5.852 1.811 0.690 0.546 0.500 0.000 CB 1.292 Z: 9 5.353 1.355 0.441 0.754 0.875 0.625 O 0.883 6 residues pruned to eliminate duplicates Z: 10 5.794 1.346 0.209 0.821 0.889 0.667 O 1.010 9 residues pruned to eliminate duplicates Z: 8 3.741 1.511 0.096 0.584 0.714 0.143 O 1.102 8 residues pruned to eliminate duplicates Z: 8 5.003 1.637 0.330 0.469 0.714 0.429 CB 1.255 6 residues pruned to eliminate duplicates Z: 12 7.681 1.487 0.273 0.654 0.909 0.545 N 1.166 Z: 8 7.303 1.731 0.468 0.487 0.714 0.143 O 1.541 8 residues pruned to eliminate duplicates Z: 8 4.477 1.739 0.433 0.375 0.571 0.143 CB 1.358 8 residues pruned to eliminate duplicates Z: 7 4.867 1.730 0.373 0.497 0.667 0.167 CB 1.259 7 residues pruned to eliminate duplicates Z: 6 5.071 1.826 0.122 0.505 0.800 0.200 N 1.377 6 residues pruned to eliminate duplicates Z: 9 7.281 1.711 0.547 0.536 0.750 0.250 CB 1.251 Z: 12 7.254 1.493 0.798 0.629 0.818 0.545 CB 0.882 22 residues pruned to eliminate duplicates Z: 7 2.440 1.327 0.243 0.464 0.833 0.667 CB 0.751 Z: 9 6.971 1.541 0.288 0.470 1.000 0.750 CB 1.281 Z: 6 4.120 1.589 0.447 0.324 1.000 0.600 CB 0.972 Z: 9 4.723 1.316 0.456 0.590 0.750 0.125 O 1.065 Z: 8 4.992 1.595 0.430 0.715 0.714 0.429 CB 0.954 13 residues pruned to eliminate duplicates Z: 8 11.245 1.672 0.870 0.804 0.857 0.571 CB 1.216 7 residues pruned to eliminate duplicates Z: 9 11.105 1.592 0.604 0.780 1.000 0.625 CB 1.201 9 residues pruned to eliminate duplicates Z: 9 8.953 1.450 0.623 0.652 1.000 0.500 N 1.168 9 residues pruned to eliminate duplicates Z: 7 5.085 1.817 0.369 0.592 0.833 0.333 CB 0.917 7 residues pruned to eliminate duplicates Z: 7 4.517 1.754 0.264 0.347 0.833 0.333 CB 1.179 6 residues pruned to eliminate duplicates Z: 10 6.015 1.554 0.291 0.792 1.000 0.444 CB 0.774 9 residues pruned to eliminate duplicates Z: 6 8.283 1.741 0.242 0.790 1.000 0.200 CB 1.329 6 residues pruned to eliminate duplicates Z: 6 7.239 1.603 0.349 0.633 1.000 0.400 N 1.322 6 residues pruned to eliminate duplicates Z: 9 6.321 1.522 0.462 0.711 1.000 0.625 CB 0.829 10 residues pruned to eliminate duplicates Z: 7 9.240 1.625 0.654 0.780 1.000 0.667 CB 1.096 Z: 7 8.459 1.641 0.500 0.759 1.000 0.667 CB 1.114 7 residues pruned to eliminate duplicates Z: 8 4.381 1.567 0.169 0.482 0.857 0.286 CB 1.073 5 residues pruned to eliminate duplicates Z: 8 6.351 1.581 0.732 0.610 0.857 0.286 CB 0.921 8 residues pruned to eliminate duplicates 213 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 6 E: 6 F: 9 G: 8 H: 7 I: 8 J: 6 K: 11 L: 17 M: 10 N: 11 O: 16 P: 7 Q: 23 R: 8 S: 11 T: 14 U: 11 CC for partial structure against native data = 22.43 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.487, Connect. = 0.655 for dens.mod. cycle 1 = 0.299, Contrast = 0.562, Connect. = 0.680 for dens.mod. cycle 2 = 0.299, Contrast = 0.623, Connect. = 0.713 for dens.mod. cycle 3 = 0.299, Contrast = 0.623, Connect. = 0.720 for dens.mod. cycle 4 = 0.299, Contrast = 0.626, Connect. = 0.724 for dens.mod. cycle 5 = 0.299, Contrast = 0.625, Connect. = 0.727 for dens.mod. cycle 6 = 0.299, Contrast = 0.625, Connect. = 0.729 for dens.mod. cycle 7 = 0.299, Contrast = 0.623, Connect. = 0.731 for dens.mod. cycle 8 = 0.299, Contrast = 0.623, Connect. = 0.732 for dens.mod. cycle 9 = 0.299, Contrast = 0.622, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1031 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 321 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 8.005 1.792 0.462 0.362 0.750 0.250 CB 1.363 B: 11 7.043 1.995 0.018 0.457 0.700 0.400 CB 1.637 5 residues pruned to eliminate duplicates C: 7 7.017 1.714 0.390 0.497 1.000 0.833 CB 1.206 D: 6 7.644 1.737 0.757 0.487 0.800 0.800 CB 1.419 E: 6 8.369 1.796 0.317 0.857 1.000 0.800 N 1.167 F: 15 6.364 2.074 0.150 0.385 0.714 0.357 CB 1.127 16 residues pruned to eliminate duplicates G: 7 3.903 2.034 0.269 0.429 0.500 0.333 CB 1.329 H: 13 7.284 2.025 0.136 0.384 0.750 0.583 CB 1.378 13 residues pruned to eliminate duplicates I: 7 3.907 1.515 -0.004 0.480 1.000 0.667 N 1.077 J: 6 4.554 1.580 0.575 0.440 0.800 0.600 N 1.088 K: 13 6.396 1.789 0.072 0.351 0.833 0.333 CB 1.358 L: 12 7.454 1.854 0.204 0.295 0.818 0.545 CB 1.548 M: 6 2.181 1.576 0.519 0.292 0.400 0.400 N 1.286 N: 6 2.703 1.612 0.449 0.618 0.600 0.600 CB 0.771 O: 8 5.625 1.628 0.424 0.422 0.857 0.571 N 1.161 P: 6 7.086 1.752 0.620 0.473 0.800 0.400 O 1.435 Q: 7 6.116 1.905 0.440 0.521 0.667 0.333 CB 1.338 R: 8 4.035 1.563 0.675 0.482 0.571 0.429 CB 1.038 6 1.595 1.450 0.159 0.134 0.600 0.600 CB 1.116 ? S: 8 11.962 1.747 0.647 0.818 1.000 0.571 O 1.192 T: 9 3.096 1.627 0.278 0.735 0.500 0.250 CB 0.853 9 residues pruned to eliminate duplicates U: 9 4.459 1.658 0.189 0.277 0.875 0.250 CB 1.176 V: 8 2.941 2.018 -0.265 0.358 0.714 0.429 CB 1.222 8 residues pruned to eliminate duplicates W: 8 3.860 1.419 0.719 0.313 0.714 0.429 CB 1.030 X: 9 6.742 1.754 0.337 0.584 0.750 0.375 CB 1.250 Y: 16 9.861 2.019 0.319 0.392 0.800 0.600 CB 1.339 27 residues pruned to eliminate duplicates Z: 9 6.461 1.528 0.823 0.332 0.750 0.250 CB 1.315 Z: 6 5.562 1.749 0.183 0.575 0.800 0.600 CB 1.398 6 residues pruned to eliminate duplicates Z: 9 7.247 1.605 0.290 0.827 0.875 0.750 CB 1.066 Z: 6 2.126 1.473 0.300 0.100 0.800 0.600 CB 1.034 Z: 6 3.338 1.491 0.613 0.320 0.800 0.400 CB 0.947 Z: 6 7.352 1.691 0.931 0.460 0.800 0.800 CB 1.311 Z: 8 6.225 1.614 0.206 0.581 0.857 0.714 N 1.304 7 residues pruned to eliminate duplicates Z: 6 3.716 1.713 -0.032 0.397 0.800 0.400 CB 1.395 Z: 15 8.187 1.926 0.264 0.461 0.786 0.571 CB 1.190 14 residues pruned to eliminate duplicates Z: 6 3.914 1.525 0.356 0.389 0.800 0.600 C 1.191 Z: 12 6.443 1.832 0.030 0.387 0.909 0.727 CB 1.277 12 residues pruned to eliminate duplicates 6 1.399 1.446 0.238 0.255 0.600 0.400 O 0.772 ? 8 1.674 1.414 0.202 0.211 0.571 0.429 CB 0.916 ? Z: 9 6.638 2.146 0.531 0.392 0.625 0.250 CB 1.280 Z: 14 7.317 1.644 0.619 0.314 0.769 0.308 CB 1.216 Z: 8 6.007 1.893 0.316 0.229 0.714 0.429 O 1.750 Z: 8 6.443 1.748 0.345 0.647 0.857 0.429 CB 1.054 8 residues pruned to eliminate duplicates Z: 6 8.574 1.607 0.978 0.606 0.800 0.600 N 1.363 Z: 7 2.039 1.419 0.192 0.263 0.667 0.500 N 0.967 Z: 11 5.355 1.815 0.141 0.390 0.800 0.600 CB 1.149 8 residues pruned to eliminate duplicates Z: 9 6.576 1.563 0.436 0.567 0.875 0.375 N 1.109 7 residues pruned to eliminate duplicates Z: 8 5.619 2.123 0.232 0.495 0.714 0.714 CB 1.142 7 residues pruned to eliminate duplicates Z: 6 2.307 1.428 0.454 0.288 0.600 0.400 CB 1.050 Z: 8 2.646 1.581 0.150 0.207 0.714 0.429 O 1.089 Z: 7 3.346 1.659 0.085 0.590 0.667 0.333 CB 1.044 Z: 7 2.983 1.284 0.525 0.327 0.667 0.333 O 1.128 Z: 6 3.310 1.639 0.008 0.263 1.000 0.400 CB 1.174 Z: 11 6.585 1.652 0.377 0.745 0.600 0.600 O 1.225 6 residues pruned to eliminate duplicates Z: 12 8.933 1.819 0.427 0.429 0.727 0.545 CB 1.536 Z: 9 6.367 1.807 -0.177 0.760 1.000 0.875 CB 1.201 14 residues pruned to eliminate duplicates Z: 8 3.217 1.452 0.161 0.452 0.714 0.571 N 1.060 Z: 10 6.808 1.526 0.564 0.697 0.889 0.556 CB 0.894 Z: 6 2.254 1.370 0.333 0.279 0.600 0.400 CB 1.181 Z: 8 6.178 1.674 0.572 0.339 0.857 0.571 O 1.235 6 1.917 1.284 0.368 0.298 0.600 0.400 CB 1.019 ? Z: 7 3.329 1.512 0.579 0.831 0.667 0.667 CB 0.641 7 residues pruned to eliminate duplicates Z: 6 2.596 1.563 0.370 0.386 0.600 0.200 CB 1.020 Z: 17 8.604 1.959 0.275 0.338 0.750 0.625 CB 1.369 17 residues pruned to eliminate duplicates Z: 12 6.428 1.921 -0.039 0.394 0.909 0.727 CB 1.290 12 residues pruned to eliminate duplicates Z: 7 8.349 1.644 0.375 0.852 1.000 0.833 CB 1.115 Z: 7 4.567 1.734 0.247 0.311 0.667 0.333 O 1.597 Z: 8 2.399 1.605 0.296 0.278 0.714 0.429 CB 0.785 Z: 9 6.658 1.636 0.156 0.563 0.875 0.375 CB 1.339 5 residues pruned to eliminate duplicates Z: 12 7.336 1.975 0.339 0.591 0.727 0.455 CB 1.053 9 residues pruned to eliminate duplicates Z: 8 3.638 1.590 0.468 0.555 0.571 0.286 CB 0.977 6 1.457 1.478 0.268 0.294 0.600 0.400 CB 0.730 ? Z: 9 2.239 1.351 0.414 0.283 0.500 0.375 O 1.059 Z: 10 6.471 1.689 0.459 0.637 0.667 0.333 N 1.156 Z: 10 4.733 1.900 0.277 0.297 0.667 0.444 CB 1.224 6 residues pruned to eliminate duplicates Z: 6 7.492 1.945 0.515 0.761 0.600 0.400 N 1.503 Z: 6 2.831 1.250 0.949 0.420 0.800 0.400 CB 0.706 Z: 7 2.973 1.298 0.474 0.251 0.667 0.500 N 1.267 Z: 6 2.874 1.265 0.343 0.370 1.000 0.400 N 0.870 Z: 7 2.748 1.441 0.524 0.531 0.500 0.333 O 0.991 Z: 7 2.257 1.421 0.168 0.250 0.667 0.667 O 1.111 Z: 7 2.096 1.701 0.417 0.083 0.500 0.167 CB 1.217 Z: 21 4.764 1.747 0.157 0.242 0.750 0.400 CB 0.947 8 residues pruned to eliminate duplicates Z: 8 4.585 1.650 0.263 0.316 0.714 0.286 CB 1.427 9 residues pruned to eliminate duplicates Z: 7 2.154 1.185 0.547 0.362 0.667 0.333 N 0.835 6 residues pruned to eliminate duplicates Z: 7 4.217 1.657 0.061 0.498 0.833 0.333 CB 1.177 7 residues pruned to eliminate duplicates Z: 7 2.340 1.371 0.580 0.257 0.667 0.500 N 0.873 Z: 6 2.950 1.388 0.468 0.281 0.800 0.600 N 1.036 Z: 8 12.670 1.683 0.890 0.753 1.000 0.714 O 1.202 10 residues pruned to eliminate duplicates Z: 8 2.583 1.383 0.107 0.418 0.857 0.571 CB 0.810 Z: 9 11.197 1.771 0.499 0.798 1.000 0.750 N 1.149 6 1.647 1.361 0.309 0.273 0.600 0.400 CB 0.891 ? Z: 10 3.065 1.619 0.033 0.235 0.667 0.111 CB 1.247 Z: 10 7.114 1.551 0.722 0.821 1.000 0.667 CB 0.672 Z: 7 4.923 1.451 0.246 0.738 1.000 0.667 CB 0.898 Z: 9 6.913 1.567 0.267 0.529 1.000 0.625 O 1.196 Z: 10 4.290 1.346 0.582 0.591 0.778 0.556 CB 0.791 Using tripeptides from previous cycle as seeds Z: 8 3.642 1.520 0.505 0.154 0.714 0.286 N 1.287 Z: 7 5.039 1.260 0.462 0.534 1.000 0.667 O 1.080 Z: 8 4.777 1.309 0.824 0.420 0.857 0.571 CB 0.959 Z: 7 5.507 1.642 0.175 0.762 0.833 0.500 CB 1.107 Z: 6 3.988 1.675 -0.191 0.806 0.800 0.400 CB 1.261 6 residues pruned to eliminate duplicates Z: 6 13.863 2.052 0.373 0.813 1.000 0.800 N 1.677 7 residues pruned to eliminate duplicates Z: 7 9.268 1.955 0.115 0.712 1.000 0.667 CB 1.432 7 residues pruned to eliminate duplicates Z: 10 5.875 1.706 0.192 0.549 0.778 0.667 CB 1.180 9 residues pruned to eliminate duplicates Z: 7 5.741 1.984 0.253 0.471 0.667 0.500 CB 1.457 5 residues pruned to eliminate duplicates Z: 7 4.928 1.964 0.235 0.422 0.667 0.333 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 6.440 1.927 0.131 0.683 0.800 0.400 CB 1.396 6 residues pruned to eliminate duplicates Z: 6 2.797 1.776 0.211 0.522 0.600 0.200 CB 0.949 6 residues pruned to eliminate duplicates Z: 9 2.820 1.426 0.467 0.492 0.625 0.125 CB 0.769 9 residues pruned to eliminate duplicates Z: 11 5.841 1.544 0.350 0.552 0.700 0.500 CB 1.203 Z: 6 6.173 1.527 0.415 0.793 1.000 0.200 O 0.989 7 residues pruned to eliminate duplicates Z: 7 2.079 1.487 0.019 0.469 0.500 0.500 CB 1.157 5 residues pruned to eliminate duplicates Z: 10 8.297 1.494 0.531 0.757 0.889 0.667 O 1.082 Z: 9 10.558 1.486 0.615 0.848 1.000 0.750 CB 1.154 10 residues pruned to eliminate duplicates Z: 11 9.351 1.450 0.654 0.808 0.900 0.600 CB 1.047 9 residues pruned to eliminate duplicates Z: 11 9.585 1.484 0.539 0.800 1.000 0.600 CB 1.020 11 residues pruned to eliminate duplicates Z: 8 5.150 1.536 0.484 0.662 0.857 0.286 CB 0.857 8 residues pruned to eliminate duplicates Z: 6 2.199 1.604 0.321 0.228 0.600 0.200 CB 1.062 Z: 6 8.039 1.587 0.739 0.555 1.000 0.400 CB 1.235 6 residues pruned to eliminate duplicates Z: 12 10.899 1.700 0.762 0.674 0.818 0.455 CB 1.143 18 residues pruned to eliminate duplicates Z: 15 13.584 1.759 0.401 0.778 0.857 0.286 CB 1.344 16 residues pruned to eliminate duplicates Z: 19 15.122 1.575 0.692 0.824 0.889 0.556 CB 1.137 15 residues pruned to eliminate duplicates Z: 15 14.206 1.679 0.693 0.779 0.857 0.643 CB 1.218 15 residues pruned to eliminate duplicates Z: 12 8.090 1.650 0.538 0.451 0.818 0.455 CB 1.235 12 residues pruned to eliminate duplicates Z: 8 5.772 1.514 0.547 0.595 0.714 0.429 CB 1.191 8 residues pruned to eliminate duplicates Z: 11 7.654 1.732 0.557 0.606 0.600 0.500 CB 1.353 Z: 11 8.929 1.594 0.409 0.787 0.900 0.700 O 1.086 22 residues pruned to eliminate duplicates Z: 14 9.554 1.659 0.587 0.375 0.846 0.462 CB 1.359 14 residues pruned to eliminate duplicates Z: 8 4.389 1.593 0.651 0.281 0.571 0.286 CB 1.414 Z: 8 7.838 1.608 0.441 0.827 0.857 0.571 CB 1.124 6 residues pruned to eliminate duplicates Z: 15 11.003 1.667 0.583 0.780 0.786 0.643 CB 1.107 25 residues pruned to eliminate duplicates Z: 6 5.395 1.749 0.273 0.682 0.800 0.400 CB 1.147 Z: 14 5.393 1.584 0.360 0.662 0.615 0.462 CB 0.971 20 residues pruned to eliminate duplicates Z: 9 7.284 1.607 0.737 0.613 0.750 0.125 CB 1.105 Z: 10 12.558 1.684 0.932 0.755 0.889 0.667 CB 1.153 Z: 11 10.173 1.585 0.869 0.807 0.900 0.600 CB 0.923 11 residues pruned to eliminate duplicates Z: 6 3.177 1.688 0.387 0.344 0.600 0.000 CB 1.198 6 residues pruned to eliminate duplicates Z: 9 10.485 1.795 0.772 0.637 0.750 0.000 CB 1.367 9 residues pruned to eliminate duplicates Z: 11 13.001 1.680 0.678 0.824 0.900 0.400 CB 1.224 18 residues pruned to eliminate duplicates Z: 10 11.889 1.743 0.451 0.842 1.000 0.889 CB 1.168 10 residues pruned to eliminate duplicates Z: 8 7.085 1.728 0.545 0.440 0.857 0.286 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 11.695 1.780 0.698 0.742 0.833 0.333 O 1.526 7 residues pruned to eliminate duplicates Z: 10 12.445 1.712 0.727 0.768 0.889 0.333 CB 1.245 8 residues pruned to eliminate duplicates Z: 9 10.856 1.771 0.806 0.782 0.875 0.625 CB 1.070 10 residues pruned to eliminate duplicates Z: 9 9.953 1.726 0.647 0.847 0.875 0.875 CB 1.050 9 residues pruned to eliminate duplicates Z: 10 9.015 1.774 0.335 0.712 0.889 0.778 N 1.177 10 residues pruned to eliminate duplicates Z: 13 9.034 1.692 0.372 0.582 0.833 0.333 CB 1.246 13 residues pruned to eliminate duplicates Z: 8 10.540 1.830 0.582 0.817 0.857 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 11 8.716 1.723 0.559 0.615 0.800 0.200 CB 1.150 10 residues pruned to eliminate duplicates Z: 11 13.869 1.827 0.429 0.801 1.000 0.700 CB 1.292 10 residues pruned to eliminate duplicates Z: 11 13.587 1.846 0.374 0.810 0.900 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 12 4.223 1.918 -0.124 0.216 0.818 0.455 CB 1.293 12 residues pruned to eliminate duplicates Z: 6 3.242 1.487 0.186 0.295 1.000 0.400 N 1.034 Z: 7 6.873 1.695 0.060 0.784 1.000 0.500 CB 1.216 Z: 8 6.480 1.575 0.084 0.832 1.000 0.714 O 1.076 8 residues pruned to eliminate duplicates Z: 7 3.516 1.570 0.015 0.633 0.833 0.500 CB 0.954 7 residues pruned to eliminate duplicates Z: 7 7.183 1.666 0.419 0.756 1.000 0.333 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 5.954 1.741 0.728 0.388 0.833 0.500 O 1.093 7 residues pruned to eliminate duplicates Z: 6 4.668 1.643 0.580 0.399 0.600 0.400 O 1.489 6 residues pruned to eliminate duplicates Z: 17 11.124 2.081 0.421 0.410 0.688 0.625 CB 1.504 17 residues pruned to eliminate duplicates Z: 18 13.404 2.041 0.435 0.421 0.824 0.294 CB 1.464 15 residues pruned to eliminate duplicates Z: 15 13.324 1.789 0.579 0.613 0.857 0.286 CB 1.322 13 residues pruned to eliminate duplicates Z: 11 13.394 1.862 0.604 0.780 0.800 0.500 CB 1.385 11 residues pruned to eliminate duplicates Z: 15 14.551 2.136 0.438 0.481 0.857 0.429 CB 1.506 15 residues pruned to eliminate duplicates Z: 20 14.437 2.035 0.280 0.508 0.895 0.474 CB 1.410 21 residues pruned to eliminate duplicates Z: 12 12.082 1.818 0.601 0.680 0.818 0.818 CB 1.295 12 residues pruned to eliminate duplicates Z: 20 11.863 1.958 0.277 0.474 0.789 0.474 CB 1.416 20 residues pruned to eliminate duplicates Z: 9 3.320 1.915 0.163 0.320 0.500 0.375 CB 1.285 4 residues pruned to eliminate duplicates Z: 7 4.998 1.800 0.372 0.610 0.833 0.500 CB 0.893 6 residues pruned to eliminate duplicates Z: 15 16.621 1.818 0.586 0.707 0.857 0.500 O 1.489 26 residues pruned to eliminate duplicates Z: 15 15.956 1.700 0.635 0.749 0.929 0.571 CB 1.323 15 residues pruned to eliminate duplicates Z: 9 6.241 1.652 0.248 0.655 0.875 0.625 O 1.059 9 residues pruned to eliminate duplicates Z: 19 6.620 1.955 0.191 0.320 0.611 0.278 CB 1.337 19 residues pruned to eliminate duplicates Z: 7 6.589 1.782 0.279 0.660 0.833 0.333 CB 1.220 6 residues pruned to eliminate duplicates Z: 10 6.063 1.585 0.494 0.743 0.889 0.667 CB 0.773 8 residues pruned to eliminate duplicates Z: 9 3.113 1.353 -0.004 0.784 0.875 0.625 O 0.727 7 residues pruned to eliminate duplicates Z: 7 3.353 1.209 0.250 0.744 1.000 0.667 O 0.728 7 residues pruned to eliminate duplicates Z: 6 2.660 1.143 0.658 0.748 0.800 0.600 O 0.628 6 residues pruned to eliminate duplicates Z: 10 5.353 1.503 0.143 0.573 0.778 0.667 O 1.245 9 residues pruned to eliminate duplicates Z: 9 4.619 1.422 0.350 0.500 0.750 0.500 N 1.135 Z: 6 4.012 1.185 0.223 0.714 1.000 0.600 O 1.019 6 residues pruned to eliminate duplicates Z: 6 4.273 1.403 0.388 0.715 0.800 0.600 CB 1.010 Z: 10 10.795 1.602 0.822 0.732 1.000 0.556 CB 1.000 4 residues pruned to eliminate duplicates Z: 8 8.424 1.660 0.522 0.764 0.714 0.429 CB 1.396 8 residues pruned to eliminate duplicates Z: 9 4.411 1.616 0.313 0.339 0.750 0.375 CB 1.168 9 residues pruned to eliminate duplicates Z: 7 8.738 1.866 0.454 0.703 0.833 0.500 O 1.311 7 residues pruned to eliminate duplicates Z: 10 11.429 1.781 0.753 0.574 0.778 0.333 O 1.461 13 residues pruned to eliminate duplicates Z: 9 13.729 1.784 0.533 0.826 1.000 0.750 CB 1.338 9 residues pruned to eliminate duplicates Z: 8 10.787 1.718 0.758 0.770 0.857 0.714 CB 1.240 14 residues pruned to eliminate duplicates Z: 10 9.669 1.567 0.246 0.836 1.000 0.778 CB 1.236 8 residues pruned to eliminate duplicates Z: 9 11.111 1.648 0.630 0.860 1.000 0.875 CB 1.076 19 residues pruned to eliminate duplicates Z: 10 4.904 1.526 0.329 0.759 1.000 0.556 CB 0.640 10 residues pruned to eliminate duplicates Z: 7 5.445 1.680 0.089 0.542 1.000 0.333 CB 1.166 7 residues pruned to eliminate duplicates Z: 11 5.436 1.651 0.058 0.480 0.900 0.600 CB 1.117 11 residues pruned to eliminate duplicates Z: 10 8.151 1.694 0.263 0.638 0.889 0.556 CB 1.255 9 residues pruned to eliminate duplicates Z: 8 4.538 1.635 0.486 0.465 0.714 0.286 CB 1.024 8 residues pruned to eliminate duplicates Z: 11 4.869 1.636 0.233 0.444 0.800 0.300 CB 1.011 11 residues pruned to eliminate duplicates Z: 11 4.085 1.655 0.155 0.461 0.600 0.400 CB 1.172 11 residues pruned to eliminate duplicates Z: 10 5.132 1.694 0.317 0.438 0.667 0.333 N 1.225 10 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 9 E: 8 F: 6 G: 7 H: 6 I: 7 J: 7 K: 6 L: 7 M: 10 N: 12 O: 11 P: 19 Q: 11 R: 11 S: 16 T: 7 U: 24 V: 7 W: 9 CC for partial structure against native data = 22.52 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.299, Contrast = 0.493, Connect. = 0.661 for dens.mod. cycle 1 = 0.299, Contrast = 0.566, Connect. = 0.682 for dens.mod. cycle 2 = 0.299, Contrast = 0.623, Connect. = 0.715 for dens.mod. cycle 3 = 0.299, Contrast = 0.622, Connect. = 0.718 for dens.mod. cycle 4 = 0.299, Contrast = 0.620, Connect. = 0.721 for dens.mod. cycle 5 = 0.299, Contrast = 0.620, Connect. = 0.723 for dens.mod. cycle 6 = 0.299, Contrast = 0.619, Connect. = 0.725 for dens.mod. cycle 7 = 0.299, Contrast = 0.619, Connect. = 0.726 for dens.mod. cycle 8 = 0.299, Contrast = 0.618, Connect. = 0.728 for dens.mod. cycle 9 = 0.299, Contrast = 0.617, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1063 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 321 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.137 1.939 -0.091 0.429 0.750 0.250 CB 1.479 B: 16 13.486 2.041 0.495 0.436 0.800 0.533 CB 1.523 8 residues pruned to eliminate duplicates C: 6 6.489 1.993 0.152 0.716 1.000 1.000 CB 1.039 D: 7 9.744 1.868 0.450 0.667 1.000 0.333 O 1.258 7 residues pruned to eliminate duplicates E: 11 6.989 2.074 -0.024 0.409 0.800 0.700 CB 1.501 11 residues pruned to eliminate duplicates F: 7 6.930 1.711 0.293 0.867 0.833 0.833 CB 1.122 G: 11 7.583 1.695 0.195 0.482 0.900 0.600 O 1.339 H: 6 3.486 1.509 0.697 0.352 0.600 0.600 CB 1.190 I: 9 4.380 1.897 0.262 0.382 0.875 0.500 CB 0.838 5 residues pruned to eliminate duplicates J: 6 3.763 1.718 0.458 0.392 0.600 0.400 CB 1.255 K: 6 5.257 1.896 0.134 0.401 0.800 0.400 N 1.516 L: 7 3.409 1.984 0.175 0.379 0.500 0.333 CB 1.358 M: 8 3.103 1.653 0.774 0.262 0.571 0.429 CB 0.918 N: 13 7.667 1.693 0.537 0.307 0.833 0.250 CB 1.264 O: 10 4.806 1.668 0.550 0.247 0.556 0.333 N 1.493 P: 8 15.309 1.832 0.820 0.838 1.000 0.714 CB 1.297 8 residues pruned to eliminate duplicates 6 1.718 1.315 0.009 0.604 0.800 0.400 CB 0.655 ? 6 1.496 1.488 0.753 0.264 0.600 0.400 CB 0.560 ? Q: 6 5.720 1.780 0.427 0.384 0.800 0.400 O 1.424 6 residues pruned to eliminate duplicates R: 9 14.466 1.701 0.690 0.842 1.000 0.750 N 1.326 S: 7 4.344 1.611 0.315 0.498 0.667 0.667 N 1.259 T: 9 3.690 1.595 0.174 0.348 0.875 0.375 CB 0.939 U: 6 9.086 2.023 0.333 0.805 0.800 0.800 CB 1.443 6 residues pruned to eliminate duplicates V: 8 7.821 1.619 0.563 0.750 0.857 0.429 CB 1.091 W: 9 6.486 1.646 0.555 0.400 0.750 0.500 N 1.328 X: 6 4.100 1.451 0.396 0.268 1.000 0.600 N 1.179 6 residues pruned to eliminate duplicates Y: 10 4.241 1.728 0.402 0.428 0.778 0.556 CB 0.808 Z: 6 3.317 1.674 -0.011 0.725 1.000 0.800 O 0.731 Z: 9 3.970 1.850 0.086 0.255 0.625 0.250 CB 1.481 9 residues pruned to eliminate duplicates Z: 6 2.210 1.628 0.494 0.278 0.400 0.400 CB 1.306 Z: 6 4.779 1.483 0.441 0.745 0.800 0.800 N 1.005 Z: 7 2.487 1.652 0.322 0.325 0.500 0.333 CB 1.127 6 1.937 1.286 0.128 0.610 0.800 0.800 CB 0.672 ? Z: 9 7.061 1.441 0.912 0.750 0.750 0.625 CB 0.966 9 residues pruned to eliminate duplicates Z: 7 9.556 1.563 0.796 0.785 1.000 0.667 CB 1.082 7 residues pruned to eliminate duplicates Z: 6 4.126 1.702 0.473 0.409 0.600 0.400 N 1.349 Z: 11 7.891 1.594 0.388 0.505 0.800 0.500 CB 1.403 Z: 6 3.269 1.746 0.290 0.577 0.800 0.200 CB 0.754 Z: 20 13.071 2.038 0.313 0.409 0.789 0.526 CB 1.562 24 residues pruned to eliminate duplicates Z: 7 6.258 1.774 0.094 0.762 0.833 0.833 O 1.252 7 residues pruned to eliminate duplicates Z: 11 6.908 1.564 0.526 0.628 0.800 0.400 CB 1.014 Z: 6 5.248 1.689 0.663 0.365 0.800 0.200 O 1.207 6 1.308 1.309 0.201 0.293 0.600 0.400 CB 0.782 ? Z: 7 5.815 1.532 0.556 0.738 0.667 0.500 N 1.207 Z: 9 6.554 1.715 0.145 0.571 0.750 0.625 CB 1.469 Z: 7 5.726 1.895 0.112 0.670 0.833 0.333 CB 1.137 7 residues pruned to eliminate duplicates Z: 9 6.819 1.774 0.219 0.504 0.875 0.375 CB 1.268 Z: 6 7.727 1.730 0.144 0.737 1.000 0.800 O 1.411 Z: 7 2.552 1.559 0.330 0.144 0.667 0.500 CB 1.170 Z: 8 3.612 1.760 0.056 0.359 0.714 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 6 3.478 1.547 0.508 0.279 0.600 0.600 O 1.426 Z: 13 5.758 1.658 0.011 0.472 0.833 0.333 CB 1.225 Z: 7 4.888 1.640 -0.005 0.551 0.833 0.500 O 1.396 Z: 11 4.324 1.662 0.135 0.376 0.700 0.200 CB 1.182 Z: 6 2.610 1.811 -0.245 0.426 0.800 0.600 CB 1.153 Z: 6 12.074 1.861 0.567 0.832 1.000 0.600 CB 1.390 Z: 13 5.614 1.634 0.325 0.395 0.667 0.333 CB 1.254 7 residues pruned to eliminate duplicates Z: 6 6.994 1.801 0.676 0.681 1.000 0.800 CB 0.877 6 residues pruned to eliminate duplicates 6 1.392 1.363 0.426 0.294 0.400 0.400 CB 1.008 ? Z: 6 5.005 1.632 0.344 0.521 0.800 0.600 CB 1.249 Z: 7 4.047 1.524 0.260 0.471 0.833 0.667 N 1.063 Z: 12 3.615 1.627 0.490 0.127 0.636 0.182 CB 1.127 Z: 9 5.527 1.345 0.578 0.489 1.000 0.500 CB 0.931 Z: 9 2.671 1.500 0.040 0.421 0.750 0.625 CB 0.876 Z: 10 5.918 1.674 0.507 0.314 0.667 0.444 CB 1.440 10 residues pruned to eliminate duplicates Z: 12 5.320 1.561 0.484 0.375 0.727 0.364 CB 1.089 Z: 8 20.479 1.911 0.889 0.884 1.000 0.857 N 1.548 15 residues pruned to eliminate duplicates Z: 7 2.748 1.351 0.620 0.186 0.667 0.500 O 1.120 Z: 6 3.153 1.519 0.755 0.393 0.800 0.600 CB 0.740 Z: 12 8.849 1.647 0.621 0.453 0.818 0.545 CB 1.282 Z: 9 4.596 1.563 -0.004 0.409 0.875 0.375 CB 1.314 8 1.809 1.328 0.068 0.113 0.714 0.571 N 1.101 ? Z: 10 3.612 1.603 0.246 0.300 0.778 0.333 N 0.969 Z: 15 5.015 1.504 0.304 0.184 0.857 0.500 N 1.166 14 residues pruned to eliminate duplicates Z: 10 5.943 1.690 0.043 0.567 0.778 0.444 N 1.354 6 residues pruned to eliminate duplicates Z: 9 12.905 1.656 0.693 0.866 1.000 0.750 N 1.191 Z: 6 4.743 1.163 0.939 0.726 0.800 0.600 N 0.959 Z: 7 2.918 1.563 0.282 0.637 0.833 0.500 CB 0.628 7 residues pruned to eliminate duplicates Z: 6 5.176 1.703 0.604 0.630 1.000 0.400 CB 0.750 Using tripeptides from previous cycle as seeds Z: 6 2.434 1.607 0.377 0.254 0.600 0.400 CB 1.088 Z: 6 6.446 1.739 0.591 0.474 1.000 0.800 CB 1.069 5 residues pruned to eliminate duplicates Z: 6 3.846 1.344 0.567 0.436 0.800 0.600 O 1.091 6 residues pruned to eliminate duplicates Z: 7 3.216 1.592 0.030 0.226 1.000 0.500 CB 1.102 7 residues pruned to eliminate duplicates Z: 8 8.221 1.574 0.507 0.781 1.000 0.571 CB 1.022 Z: 8 7.669 1.559 0.434 0.777 1.000 0.714 CB 1.015 8 residues pruned to eliminate duplicates Z: 6 6.920 1.812 0.148 0.862 1.000 0.800 CB 1.092 6 residues pruned to eliminate duplicates Z: 6 3.565 1.725 -0.161 0.719 0.800 0.600 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 11.015 1.780 0.755 0.751 0.833 0.500 CB 1.381 4 residues pruned to eliminate duplicates Z: 6 6.781 1.565 0.818 0.765 0.800 0.400 O 1.054 13 residues pruned to eliminate duplicates Z: 8 3.455 1.465 0.605 0.713 0.429 0.429 CB 1.068 8 residues pruned to eliminate duplicates 6 1.996 1.412 0.247 0.100 0.800 0.400 O 1.056 ? Z: 7 3.288 1.601 0.407 0.446 0.500 0.167 O 1.260 Z: 6 3.680 1.491 0.386 0.275 0.800 0.200 CB 1.284 Z: 6 5.736 1.487 0.332 0.726 1.000 0.600 CB 1.057 Z: 7 7.693 1.437 0.663 0.839 1.000 0.833 CB 0.981 6 residues pruned to eliminate duplicates Z: 8 7.523 1.504 0.442 0.788 1.000 0.429 CB 1.018 6 residues pruned to eliminate duplicates Z: 6 3.674 1.451 0.423 0.786 0.800 0.600 CB 0.773 6 residues pruned to eliminate duplicates Z: 6 2.346 1.467 0.486 0.292 0.800 0.600 CB 0.759 6 residues pruned to eliminate duplicates 6 1.917 1.378 0.403 0.144 0.600 0.400 O 1.149 ? Z: 7 4.565 1.468 0.462 0.438 0.833 0.333 CB 1.110 Z: 8 6.576 1.315 0.507 0.616 1.000 0.857 O 1.123 7 residues pruned to eliminate duplicates Z: 10 5.875 1.233 0.500 0.583 1.000 0.778 O 0.978 8 residues pruned to eliminate duplicates Z: 6 5.541 1.645 0.037 0.761 1.000 0.600 O 1.151 Z: 9 7.989 1.653 0.264 0.608 0.875 0.750 CB 1.393 9 residues pruned to eliminate duplicates Z: 11 7.199 1.764 0.283 0.521 0.800 0.600 CB 1.232 7 residues pruned to eliminate duplicates Z: 6 10.735 2.056 0.572 0.747 0.800 0.400 CB 1.489 10 residues pruned to eliminate duplicates Z: 8 6.663 1.822 0.211 0.696 0.857 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 8.321 1.774 0.318 0.719 1.000 0.800 CB 1.306 5 residues pruned to eliminate duplicates Z: 6 8.054 2.073 0.083 0.700 0.800 0.800 CB 1.671 6 residues pruned to eliminate duplicates Z: 6 9.137 1.971 0.267 0.678 1.000 0.600 CB 1.390 7 residues pruned to eliminate duplicates Z: 8 5.298 1.914 0.043 0.483 0.714 0.286 CB 1.428 6 residues pruned to eliminate duplicates Z: 9 4.878 1.346 0.376 0.730 0.750 0.500 CB 1.009 Z: 7 5.671 1.509 0.475 0.624 0.833 0.333 O 1.111 8 residues pruned to eliminate duplicates Z: 7 3.642 1.454 0.308 0.477 0.667 0.333 N 1.201 7 residues pruned to eliminate duplicates Z: 8 2.238 1.646 0.184 0.481 0.429 0.143 CB 1.033 9 residues pruned to eliminate duplicates Z: 13 4.850 1.418 0.198 0.801 0.833 0.667 CB 0.761 8 residues pruned to eliminate duplicates Z: 9 5.115 1.561 0.299 0.577 0.750 0.250 CB 1.104 9 residues pruned to eliminate duplicates Z: 7 8.263 1.580 0.365 0.693 1.000 0.333 CB 1.311 7 residues pruned to eliminate duplicates Z: 17 9.425 1.408 0.442 0.688 0.875 0.438 CB 1.116 13 residues pruned to eliminate duplicates Z: 10 13.341 1.624 0.640 0.810 1.000 0.667 CB 1.274 11 residues pruned to eliminate duplicates Z: 12 9.953 1.549 0.434 0.792 0.909 0.364 CB 1.151 11 residues pruned to eliminate duplicates Z: 16 10.226 1.470 0.666 0.787 0.867 0.667 CB 0.966 16 residues pruned to eliminate duplicates Z: 14 6.837 1.539 0.715 0.374 0.769 0.308 CB 1.069 14 residues pruned to eliminate duplicates Z: 11 9.095 1.777 0.534 0.336 0.900 0.300 N 1.402 5 residues pruned to eliminate duplicates Z: 10 8.582 1.648 0.471 0.780 0.778 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 17 8.184 1.628 0.513 0.692 0.812 0.500 CB 0.857 23 residues pruned to eliminate duplicates Z: 10 11.959 1.685 0.739 0.747 0.889 0.444 CB 1.227 11 residues pruned to eliminate duplicates Z: 15 14.235 1.732 0.628 0.778 0.929 0.857 CB 1.137 14 residues pruned to eliminate duplicates Z: 14 10.325 1.717 0.443 0.638 0.846 0.538 CB 1.200 14 residues pruned to eliminate duplicates Z: 14 8.296 1.763 0.621 0.416 0.692 0.538 CB 1.270 21 residues pruned to eliminate duplicates Z: 13 7.036 1.682 0.442 0.702 0.667 0.417 CB 1.045 13 residues pruned to eliminate duplicates Z: 11 11.688 1.826 0.875 0.502 0.800 0.400 CB 1.347 11 residues pruned to eliminate duplicates Z: 10 8.075 1.699 0.674 0.500 0.778 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 11 4.338 1.764 0.712 0.228 0.500 0.100 CB 1.249 11 residues pruned to eliminate duplicates Z: 7 4.080 1.479 0.614 0.328 0.667 0.333 CB 1.263 Z: 8 6.187 1.593 0.911 0.752 0.714 0.571 CB 0.859 16 residues pruned to eliminate duplicates Z: 11 10.971 1.687 0.546 0.733 0.900 0.600 CB 1.199 10 residues pruned to eliminate duplicates Z: 12 8.590 1.539 0.702 0.676 0.727 0.545 CB 1.156 12 residues pruned to eliminate duplicates Z: 10 8.772 1.701 0.720 0.558 0.889 0.222 CB 1.063 10 residues pruned to eliminate duplicates Z: 11 8.728 1.632 0.684 0.665 0.800 0.500 CB 1.078 11 residues pruned to eliminate duplicates Z: 10 2.463 1.454 0.635 0.397 0.444 0.333 CB 0.866 10 residues pruned to eliminate duplicates Z: 9 7.722 1.602 0.492 0.497 1.000 0.500 CB 1.146 9 residues pruned to eliminate duplicates Z: 8 5.419 1.792 0.224 0.286 0.857 0.429 CB 1.386 Z: 9 13.079 1.831 0.635 0.846 0.875 0.750 CB 1.311 6 residues pruned to eliminate duplicates Z: 8 11.875 1.727 1.103 0.676 0.857 0.571 O 1.226 8 residues pruned to eliminate duplicates Z: 10 14.246 1.893 0.572 0.697 0.889 0.444 O 1.500 9 residues pruned to eliminate duplicates Z: 9 13.145 1.892 0.488 0.839 0.875 0.750 CB 1.409 9 residues pruned to eliminate duplicates Z: 9 11.225 1.770 0.574 0.829 0.875 0.500 O 1.225 9 residues pruned to eliminate duplicates Z: 6 5.341 1.726 0.521 0.598 0.800 0.200 O 1.036 6 residues pruned to eliminate duplicates Z: 9 13.501 1.842 0.409 0.848 1.000 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 8 6.971 1.787 0.381 0.615 0.714 0.286 CB 1.340 8 residues pruned to eliminate duplicates Z: 13 4.607 1.819 -0.075 0.345 0.750 0.583 CB 1.247 13 residues pruned to eliminate duplicates Z: 13 7.884 1.825 0.180 0.328 0.833 0.417 CB 1.532 15 residues pruned to eliminate duplicates Z: 7 7.872 1.794 -0.033 0.786 1.000 0.667 O 1.439 6 residues pruned to eliminate duplicates Z: 6 7.456 1.739 0.154 0.789 1.000 0.800 O 1.289 6 residues pruned to eliminate duplicates Z: 10 7.882 1.573 0.541 0.492 0.889 0.444 O 1.229 6 residues pruned to eliminate duplicates Z: 6 3.702 1.664 0.291 0.689 0.600 0.400 O 1.080 6 residues pruned to eliminate duplicates Z: 6 11.808 2.031 0.564 0.574 1.000 0.800 CB 1.548 7 residues pruned to eliminate duplicates Z: 8 4.516 1.585 0.330 0.295 0.857 0.857 O 1.189 8 residues pruned to eliminate duplicates Z: 20 17.604 2.041 0.459 0.472 0.842 0.474 CB 1.656 21 residues pruned to eliminate duplicates Z: 9 13.228 1.998 0.670 0.672 0.875 0.625 CB 1.367 9 residues pruned to eliminate duplicates Z: 16 12.848 2.087 0.413 0.475 0.867 0.533 CB 1.331 16 residues pruned to eliminate duplicates Z: 23 15.366 1.944 0.387 0.452 0.909 0.500 CB 1.403 15 residues pruned to eliminate duplicates Z: 12 14.718 1.814 0.571 0.773 0.909 0.727 O 1.345 12 residues pruned to eliminate duplicates Z: 19 13.159 2.068 0.444 0.486 0.778 0.389 CB 1.354 19 residues pruned to eliminate duplicates Z: 22 17.616 1.972 0.454 0.433 0.905 0.429 CB 1.588 22 residues pruned to eliminate duplicates Z: 16 13.676 1.952 0.443 0.510 0.867 0.333 CB 1.432 16 residues pruned to eliminate duplicates Z: 23 15.381 1.935 0.443 0.457 0.864 0.591 CB 1.421 23 residues pruned to eliminate duplicates Z: 18 11.098 2.072 0.178 0.506 0.765 0.588 CB 1.434 18 residues pruned to eliminate duplicates Z: 17 12.294 2.101 0.261 0.435 0.812 0.562 CB 1.526 17 residues pruned to eliminate duplicates Z: 17 12.296 2.085 0.285 0.442 0.812 0.562 CB 1.500 17 residues pruned to eliminate duplicates Z: 20 13.447 2.018 0.207 0.485 0.842 0.474 CB 1.528 20 residues pruned to eliminate duplicates Z: 21 18.096 1.957 0.453 0.528 0.950 0.550 CB 1.457 31 residues pruned to eliminate duplicates Z: 16 8.977 1.555 0.575 0.802 0.733 0.533 CB 0.991 23 residues pruned to eliminate duplicates Z: 6 2.935 1.410 0.141 0.629 0.600 0.400 O 1.205 5 residues pruned to eliminate duplicates Z: 8 5.481 1.437 0.340 0.732 0.857 0.714 CB 1.019 8 residues pruned to eliminate duplicates Z: 15 6.598 1.528 0.379 0.352 0.786 0.500 CB 1.250 12 residues pruned to eliminate duplicates Z: 7 9.284 1.622 0.245 0.824 1.000 0.333 O 1.418 Z: 8 12.208 1.683 0.721 0.865 1.000 0.714 N 1.166 7 residues pruned to eliminate duplicates Z: 7 10.603 1.588 0.769 0.713 1.000 0.500 N 1.271 7 residues pruned to eliminate duplicates Z: 9 8.599 1.612 0.418 0.682 0.875 0.500 N 1.287 9 residues pruned to eliminate duplicates Z: 7 6.976 1.726 0.532 0.541 0.833 0.500 O 1.242 7 residues pruned to eliminate duplicates Z: 7 4.218 1.770 0.393 0.446 0.667 0.500 N 1.107 7 residues pruned to eliminate duplicates 199 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 6 D: 7 E: 10 F: 7 G: 9 H: 14 I: 9 J: 8 K: 18 L: 16 M: 11 N: 10 O: 18 P: 8 Q: 22 R: 8 CC for partial structure against native data = 18.97 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.299, Contrast = 0.492, Connect. = 0.661 for dens.mod. cycle 1 = 0.299, Contrast = 0.569, Connect. = 0.682 for dens.mod. cycle 2 = 0.299, Contrast = 0.620, Connect. = 0.712 for dens.mod. cycle 3 = 0.299, Contrast = 0.618, Connect. = 0.717 for dens.mod. cycle 4 = 0.299, Contrast = 0.618, Connect. = 0.720 for dens.mod. cycle 5 = 0.299, Contrast = 0.617, Connect. = 0.723 for dens.mod. cycle 6 = 0.299, Contrast = 0.617, Connect. = 0.726 for dens.mod. cycle 7 = 0.299, Contrast = 0.616, Connect. = 0.727 for dens.mod. cycle 8 = 0.299, Contrast = 0.616, Connect. = 0.729 for dens.mod. cycle 9 = 0.299, Contrast = 0.615, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1054 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 305 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 12.282 1.904 0.278 0.425 0.727 0.545 CB 1.599 B: 8 4.044 1.876 -0.205 0.409 1.000 0.571 CB 1.128 C: 23 14.457 1.925 0.373 0.399 0.909 0.545 CB 1.427 23 residues pruned to eliminate duplicates D: 9 7.766 1.836 0.700 0.316 0.750 0.375 CB 1.438 E: 10 4.111 2.104 -0.058 0.435 0.889 0.444 CB 0.831 F: 8 3.957 1.880 0.066 0.393 0.857 0.429 CB 0.975 G: 6 4.936 1.878 0.240 0.464 0.800 0.400 CB 1.229 6 residues pruned to eliminate duplicates H: 8 11.629 1.774 0.633 0.843 1.000 0.714 O 1.129 I: 9 9.436 1.934 0.369 0.420 0.875 0.500 CB 1.565 17 residues pruned to eliminate duplicates J: 12 6.137 1.742 0.347 0.281 0.636 0.364 O 1.587 K: 8 12.178 1.841 0.577 0.821 0.857 0.714 O 1.400 8 residues pruned to eliminate duplicates 6 1.737 1.747 -0.182 0.327 0.600 0.400 O 1.095 ? L: 6 4.163 1.570 0.348 0.441 0.800 0.600 CB 1.168 M: 12 5.800 1.507 0.511 0.286 0.818 0.364 O 1.194 N: 8 6.517 1.857 0.192 0.515 0.857 0.429 CB 1.279 O: 8 4.392 1.597 0.257 0.327 0.714 0.286 CB 1.401 P: 7 5.120 1.798 0.919 0.289 0.500 0.500 CB 1.535 Q: 6 2.949 1.512 -0.135 0.606 0.800 0.600 N 1.141 R: 8 5.804 1.785 0.390 0.360 0.714 0.429 N 1.438 6 residues pruned to eliminate duplicates S: 8 6.567 1.756 -0.047 0.566 1.000 0.714 CB 1.392 T: 9 9.426 1.625 0.476 0.899 0.875 0.875 CB 1.135 U: 10 12.543 1.889 0.316 0.851 1.000 0.889 CB 1.245 V: 6 4.464 1.446 0.339 0.585 1.000 0.400 O 0.950 W: 6 3.736 1.769 0.294 0.353 0.600 0.400 CB 1.427 X: 16 6.269 1.447 0.580 0.311 0.867 0.467 CB 1.008 Y: 8 4.508 1.710 0.290 0.543 0.571 0.429 CB 1.296 Z: 7 3.580 1.660 0.078 0.359 0.833 0.500 CB 1.142 Z: 11 8.318 1.784 0.316 0.537 0.800 0.500 CB 1.350 7 residues pruned to eliminate duplicates Z: 9 13.803 2.012 0.431 0.809 0.875 0.875 CB 1.479 9 residues pruned to eliminate duplicates Z: 7 2.270 1.535 0.098 0.259 0.667 0.500 CB 1.087 Z: 10 6.167 1.724 0.435 0.654 0.778 0.444 CB 0.926 Z: 6 4.419 1.557 0.188 0.622 0.800 0.400 CB 1.190 Z: 9 14.475 1.998 0.499 0.799 0.875 0.750 CB 1.504 9 residues pruned to eliminate duplicates Z: 15 7.449 1.752 0.302 0.510 0.643 0.571 CB 1.345 Z: 6 6.871 1.683 0.177 0.800 1.000 0.800 N 1.193 Z: 12 11.060 1.847 0.342 0.617 0.818 0.636 O 1.472 10 residues pruned to eliminate duplicates Z: 7 2.289 1.839 -0.274 0.259 0.667 0.333 CB 1.384 7 residues pruned to eliminate duplicates Z: 14 16.535 1.761 0.617 0.866 0.923 0.615 N 1.278 Z: 6 10.266 1.782 0.377 0.756 1.000 0.800 N 1.489 8 residues pruned to eliminate duplicates Z: 8 6.057 1.515 0.372 0.818 1.000 0.857 CB 0.836 Z: 9 6.784 1.876 0.315 0.884 1.000 1.000 CB 0.703 9 residues pruned to eliminate duplicates Z: 7 3.656 1.662 0.182 0.330 0.667 0.333 O 1.374 Z: 6 4.763 1.619 0.543 0.573 0.800 0.400 CB 0.993 Z: 13 3.267 1.386 0.247 0.285 0.583 0.333 O 1.191 Z: 17 9.375 1.927 0.228 0.487 0.812 0.562 CB 1.235 17 residues pruned to eliminate duplicates Z: 10 5.076 1.626 0.161 0.399 0.889 0.333 CB 1.122 Z: 6 2.686 1.606 0.023 0.232 0.800 0.400 N 1.249 Z: 11 5.759 1.814 -0.115 0.313 0.900 0.200 CB 1.550 Z: 7 8.215 1.662 0.377 0.800 1.000 0.667 O 1.127 7 residues pruned to eliminate duplicates Z: 19 13.569 2.040 0.366 0.553 0.778 0.444 CB 1.402 50 residues pruned to eliminate duplicates Z: 7 2.101 1.390 0.680 0.115 0.500 0.333 N 1.195 Z: 6 2.869 1.574 0.409 0.271 0.600 0.600 O 1.250 Z: 6 3.173 1.818 0.024 0.371 0.600 0.400 CB 1.459 Z: 6 2.558 1.373 0.573 0.185 0.800 0.400 CB 0.967 Z: 7 4.454 1.259 0.338 0.624 1.000 0.667 O 0.961 Z: 6 4.626 1.649 0.742 0.439 0.600 0.600 CB 1.278 Z: 6 8.184 1.783 0.732 0.612 0.800 0.800 CB 1.331 Z: 8 3.362 1.509 0.110 0.239 0.857 0.286 CB 1.198 8 residues pruned to eliminate duplicates Z: 7 4.260 1.110 0.727 0.577 1.000 0.667 N 0.842 Z: 8 2.467 1.389 0.418 0.211 0.571 0.429 N 1.165 Z: 6 2.285 1.233 0.671 0.324 0.600 0.400 CB 1.003 Z: 10 8.251 1.755 0.300 0.564 0.778 0.667 N 1.457 10 residues pruned to eliminate duplicates Z: 6 2.293 1.745 0.367 0.436 0.800 0.600 CB 0.574 Z: 9 3.963 1.426 0.405 0.275 0.750 0.500 CB 1.203 Z: 8 4.719 1.573 0.403 0.468 0.714 0.429 CB 1.169 Z: 9 4.838 1.285 0.397 0.764 0.875 0.625 CB 0.862 Z: 10 4.524 1.519 0.544 0.363 0.667 0.556 N 1.118 Z: 17 7.892 1.685 0.290 0.556 0.750 0.438 CB 1.146 13 residues pruned to eliminate duplicates Z: 8 2.936 1.562 0.250 0.369 0.714 0.429 CB 0.916 Z: 6 4.247 1.661 0.077 0.843 1.000 0.800 CB 0.791 Z: 10 3.316 1.355 0.493 0.266 0.667 0.444 O 1.071 Z: 10 5.350 1.660 0.518 0.247 0.667 0.333 CB 1.421 7 residues pruned to eliminate duplicates Z: 7 10.444 1.939 0.314 0.727 1.000 0.833 CB 1.364 Z: 8 2.916 1.512 0.139 0.291 0.714 0.286 CB 1.132 Z: 7 6.950 1.752 0.641 0.607 0.833 0.500 N 1.069 Z: 15 5.041 1.414 0.553 0.253 0.857 0.429 CB 0.951 Z: 6 2.180 2.003 -0.082 0.545 0.800 0.600 CB 0.634 Z: 7 3.547 1.379 0.434 0.283 1.000 0.667 CB 0.936 Using tripeptides from previous cycle as seeds Z: 6 3.995 1.585 0.161 0.476 0.800 0.800 CB 1.243 6 residues pruned to eliminate duplicates Z: 7 7.261 1.947 0.232 0.550 0.833 0.667 CB 1.412 8 residues pruned to eliminate duplicates 6 1.350 1.640 0.320 0.319 0.400 0.200 CB 0.851 ? Z: 8 4.554 1.475 0.361 0.379 0.857 0.429 CB 1.137 9 residues pruned to eliminate duplicates Z: 7 5.218 1.671 0.159 0.550 0.833 0.833 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 7.498 1.729 0.297 0.758 1.000 0.600 CB 1.189 Z: 10 5.875 1.440 0.635 0.809 0.778 0.667 CB 0.817 7 residues pruned to eliminate duplicates Z: 8 9.203 1.546 0.824 0.803 1.000 0.714 CB 0.947 9 residues pruned to eliminate duplicates 8 1.867 1.449 0.544 0.175 0.429 0.286 N 1.090 ? Z: 8 3.001 1.590 0.209 0.268 0.571 0.286 N 1.344 5 residues pruned to eliminate duplicates Z: 10 5.266 1.394 0.162 0.732 0.889 0.556 CB 0.990 4 residues pruned to eliminate duplicates Z: 11 7.348 1.381 0.573 0.789 0.900 0.500 CB 0.922 14 residues pruned to eliminate duplicates Z: 9 6.271 1.455 0.591 0.783 0.875 0.625 CB 0.853 9 residues pruned to eliminate duplicates Z: 7 6.331 1.561 0.460 0.714 0.833 0.500 CB 1.121 7 residues pruned to eliminate duplicates Z: 11 8.462 1.827 0.234 0.428 0.900 0.200 CB 1.422 Z: 8 5.917 1.452 0.386 0.567 1.000 0.857 CB 1.042 Z: 7 3.322 1.147 0.743 0.503 0.833 0.333 CB 0.812 4 residues pruned to eliminate duplicates Z: 7 10.273 1.797 0.502 0.806 0.833 0.833 CB 1.426 7 residues pruned to eliminate duplicates Z: 9 5.246 1.590 0.424 0.469 0.750 0.500 N 1.128 9 residues pruned to eliminate duplicates Z: 11 8.224 1.664 0.759 0.422 0.700 0.600 N 1.377 11 residues pruned to eliminate duplicates Z: 8 5.755 1.569 0.662 0.465 0.714 0.571 CB 1.210 8 residues pruned to eliminate duplicates Z: 8 6.112 1.661 0.272 0.708 0.857 0.714 CB 1.056 8 residues pruned to eliminate duplicates Z: 6 4.367 1.671 0.511 0.552 0.600 0.200 O 1.226 Z: 7 4.632 1.319 0.434 0.690 0.833 0.667 N 1.008 6 residues pruned to eliminate duplicates Z: 7 3.535 1.308 0.578 0.738 0.833 0.500 CB 0.678 Z: 7 3.023 1.294 0.580 0.646 0.667 0.667 CB 0.790 7 residues pruned to eliminate duplicates Z: 10 4.658 1.336 0.559 0.688 0.778 0.333 CB 0.807 4 residues pruned to eliminate duplicates Z: 9 5.703 1.548 0.744 0.758 0.875 0.750 CB 0.678 10 residues pruned to eliminate duplicates Z: 7 5.571 1.516 0.655 0.660 1.000 0.500 CB 0.782 7 residues pruned to eliminate duplicates Z: 7 6.321 1.366 0.731 0.471 1.000 0.500 O 1.125 7 residues pruned to eliminate duplicates Z: 8 3.786 1.542 0.227 0.387 0.714 0.286 CB 1.194 8 residues pruned to eliminate duplicates Z: 11 8.347 1.608 0.423 0.503 0.900 0.600 CB 1.277 10 residues pruned to eliminate duplicates Z: 17 8.082 1.415 0.603 0.702 0.812 0.375 CB 0.912 36 residues pruned to eliminate duplicates Z: 9 11.472 1.582 0.742 0.782 1.000 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 6 5.316 1.653 0.934 0.776 0.600 0.600 N 0.971 6 residues pruned to eliminate duplicates Z: 8 8.560 1.569 0.542 0.565 1.000 0.714 CB 1.256 8 residues pruned to eliminate duplicates Z: 6 7.663 1.634 0.387 0.628 1.000 0.600 CB 1.341 6 residues pruned to eliminate duplicates Z: 15 13.932 1.792 0.735 0.616 0.857 0.286 CB 1.252 11 residues pruned to eliminate duplicates Z: 9 5.982 1.610 0.651 0.629 0.750 0.500 CB 0.940 9 residues pruned to eliminate duplicates Z: 13 10.380 1.787 0.687 0.462 0.833 0.583 CB 1.241 13 residues pruned to eliminate duplicates Z: 15 9.694 1.752 0.513 0.469 0.786 0.357 CB 1.284 15 residues pruned to eliminate duplicates Z: 11 10.373 1.840 0.243 0.526 0.900 0.600 CB 1.553 11 residues pruned to eliminate duplicates Z: 12 5.315 1.680 0.684 0.419 0.636 0.455 CB 0.969 Z: 17 6.288 1.519 0.621 0.653 0.750 0.562 CB 0.738 14 residues pruned to eliminate duplicates Z: 14 11.041 1.706 0.733 0.751 0.769 0.538 CB 1.077 14 residues pruned to eliminate duplicates Z: 12 5.102 1.772 0.584 0.461 0.545 0.455 CB 1.045 12 residues pruned to eliminate duplicates Z: 14 4.385 1.707 0.671 0.285 0.615 0.308 CB 0.883 14 residues pruned to eliminate duplicates Z: 10 7.967 1.933 0.519 0.312 0.778 0.556 CB 1.432 10 residues pruned to eliminate duplicates Z: 9 3.785 1.587 0.663 0.489 0.500 0.000 N 1.025 Z: 6 4.038 1.527 0.970 0.680 0.600 0.600 CB 0.848 Z: 10 6.745 1.575 0.669 0.690 0.667 0.444 CB 1.078 6 residues pruned to eliminate duplicates Z: 10 7.677 1.473 0.932 0.636 0.778 0.333 CB 1.018 9 residues pruned to eliminate duplicates Z: 8 6.831 1.610 0.848 0.681 0.714 0.286 CB 1.028 8 residues pruned to eliminate duplicates Z: 8 7.192 1.721 0.466 0.668 0.857 0.286 CB 1.077 8 residues pruned to eliminate duplicates 7 1.907 1.261 0.529 0.395 0.500 0.333 CB 0.903 ? Z: 11 8.904 1.865 0.390 0.611 0.800 0.300 CB 1.222 11 residues pruned to eliminate duplicates Z: 11 10.064 1.935 0.408 0.676 0.800 0.800 CB 1.241 11 residues pruned to eliminate duplicates Z: 15 11.749 1.867 0.466 0.409 0.857 0.500 CB 1.473 22 residues pruned to eliminate duplicates Z: 12 11.922 1.882 0.227 0.643 0.909 0.636 CB 1.499 12 residues pruned to eliminate duplicates Z: 9 13.440 2.019 0.427 0.774 0.875 0.500 CB 1.480 9 residues pruned to eliminate duplicates Z: 9 10.494 2.015 0.153 0.686 0.875 0.625 CB 1.539 9 residues pruned to eliminate duplicates Z: 11 12.738 1.926 0.435 0.637 0.800 0.600 O 1.602 11 residues pruned to eliminate duplicates Z: 11 13.325 1.972 0.518 0.579 0.800 0.400 CB 1.630 11 residues pruned to eliminate duplicates Z: 7 8.448 1.698 0.326 0.773 1.000 0.667 CB 1.203 Z: 7 3.413 1.951 0.567 0.381 0.500 0.333 CB 1.034 7 residues pruned to eliminate duplicates Z: 15 12.799 2.138 0.356 0.492 0.857 0.714 CB 1.388 15 residues pruned to eliminate duplicates Z: 13 7.055 2.118 0.188 0.369 0.750 0.500 CB 1.242 13 residues pruned to eliminate duplicates Z: 17 14.257 2.008 0.492 0.458 0.750 0.562 CB 1.655 17 residues pruned to eliminate duplicates Z: 18 16.674 2.132 0.315 0.596 0.882 0.706 CB 1.491 18 residues pruned to eliminate duplicates Z: 21 14.173 1.995 0.468 0.523 0.700 0.500 CB 1.511 21 residues pruned to eliminate duplicates Z: 18 12.317 1.993 0.279 0.411 0.941 0.412 CB 1.367 18 residues pruned to eliminate duplicates Z: 17 11.690 1.930 0.257 0.419 0.875 0.500 CB 1.499 17 residues pruned to eliminate duplicates Z: 21 14.354 2.032 0.300 0.511 0.850 0.550 CB 1.415 21 residues pruned to eliminate duplicates Z: 13 14.425 1.980 0.480 0.475 0.917 0.583 CB 1.591 13 residues pruned to eliminate duplicates Z: 24 18.371 1.968 0.462 0.471 0.870 0.609 CB 1.577 25 residues pruned to eliminate duplicates Z: 16 16.067 1.818 0.560 0.737 0.800 0.667 N 1.478 16 residues pruned to eliminate duplicates Z: 24 16.957 1.968 0.370 0.483 0.913 0.609 CB 1.461 24 residues pruned to eliminate duplicates Z: 23 11.746 1.932 0.388 0.419 0.682 0.455 CB 1.490 23 residues pruned to eliminate duplicates Z: 6 6.901 1.848 0.439 0.423 0.800 0.800 O 1.571 6 residues pruned to eliminate duplicates Z: 21 17.666 1.989 0.361 0.519 0.900 0.550 CB 1.592 21 residues pruned to eliminate duplicates Z: 23 15.894 1.935 0.354 0.436 0.909 0.500 N 1.521 23 residues pruned to eliminate duplicates Z: 20 14.376 2.031 0.316 0.529 0.789 0.474 CB 1.519 20 residues pruned to eliminate duplicates Z: 20 12.465 1.995 0.405 0.576 0.684 0.474 CB 1.386 20 residues pruned to eliminate duplicates Z: 9 2.082 1.386 0.137 0.329 0.625 0.000 CB 0.901 Z: 7 17.363 1.951 0.718 0.844 1.000 0.833 N 1.574 7 residues pruned to eliminate duplicates Z: 10 12.749 1.628 0.885 0.631 1.000 0.444 CB 1.224 9 residues pruned to eliminate duplicates Z: 7 12.763 1.933 0.618 0.785 0.833 0.500 N 1.555 8 residues pruned to eliminate duplicates Z: 8 11.800 1.767 0.721 0.706 0.857 0.714 N 1.418 8 residues pruned to eliminate duplicates Z: 7 3.973 1.735 0.553 0.356 0.500 0.333 N 1.407 7 residues pruned to eliminate duplicates Z: 6 6.166 1.952 0.573 0.614 0.800 0.600 N 1.008 185 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 7 E: 10 F: 8 G: 9 H: 11 I: 6 J: 11 K: 9 L: 7 M: 18 N: 16 O: 15 P: 7 Q: 24 R: 7 CC for partial structure against native data = 20.45 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.299, Contrast = 0.499, Connect. = 0.656 for dens.mod. cycle 1 = 0.299, Contrast = 0.575, Connect. = 0.682 for dens.mod. cycle 2 = 0.299, Contrast = 0.623, Connect. = 0.710 for dens.mod. cycle 3 = 0.299, Contrast = 0.622, Connect. = 0.716 for dens.mod. cycle 4 = 0.299, Contrast = 0.621, Connect. = 0.720 for dens.mod. cycle 5 = 0.299, Contrast = 0.622, Connect. = 0.723 for dens.mod. cycle 6 = 0.299, Contrast = 0.622, Connect. = 0.725 for dens.mod. cycle 7 = 0.299, Contrast = 0.622, Connect. = 0.727 for dens.mod. cycle 8 = 0.299, Contrast = 0.620, Connect. = 0.728 for dens.mod. cycle 9 = 0.299, Contrast = 0.620, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1056 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.945 2.024 0.029 0.492 0.714 0.286 CB 1.524 B: 10 12.141 1.792 0.361 0.773 0.889 0.556 O 1.466 C: 15 10.223 1.967 0.447 0.299 0.786 0.357 CB 1.529 9 residues pruned to eliminate duplicates D: 7 6.156 1.800 0.274 0.526 0.833 0.500 CB 1.282 E: 7 4.270 1.761 -0.053 0.572 0.833 0.500 O 1.170 F: 7 6.736 1.634 0.223 0.560 1.000 0.500 CB 1.298 G: 10 5.781 1.917 0.320 0.348 0.667 0.333 CB 1.346 6 1.640 1.981 0.455 0.816 0.800 0.800 CB 0.242 ? H: 9 4.950 1.706 0.239 0.566 0.625 0.500 N 1.242 I: 8 5.171 1.959 0.211 0.422 0.714 0.286 CB 1.251 J: 9 7.015 1.775 0.326 0.805 0.625 0.500 O 1.291 K: 13 7.762 1.767 0.422 0.426 0.750 0.250 CB 1.284 L: 8 5.957 2.156 0.209 0.437 0.714 0.571 CB 1.291 M: 7 2.000 1.386 0.332 0.283 0.667 0.167 O 0.847 N: 8 8.231 1.607 0.385 0.574 1.000 0.857 CB 1.302 O: 8 3.146 1.770 0.150 0.238 0.571 0.571 O 1.386 P: 7 12.321 2.168 0.517 0.546 0.833 0.667 CB 1.755 25 residues pruned to eliminate duplicates Q: 22 14.032 2.005 0.524 0.361 0.810 0.619 CB 1.439 17 residues pruned to eliminate duplicates R: 6 3.349 1.424 0.271 0.323 0.800 0.400 N 1.257 S: 14 4.982 1.645 0.487 0.230 0.538 0.308 C 1.438 T: 6 8.704 1.684 0.748 0.759 0.800 0.800 N 1.313 U: 8 2.502 1.560 0.556 0.242 0.571 0.286 CB 0.920 V: 6 5.752 1.659 0.413 0.486 0.800 0.600 O 1.391 W: 6 3.902 1.788 0.040 0.442 0.800 0.600 CB 1.246 X: 10 4.257 1.691 0.174 0.249 0.667 0.333 N 1.430 Y: 6 6.962 1.696 0.615 0.646 0.800 0.600 N 1.239 Z: 6 5.708 1.637 0.741 0.464 0.800 0.400 N 1.161 Z: 9 5.908 1.719 0.151 0.594 0.750 0.500 N 1.287 Z: 8 3.694 1.678 0.156 0.423 0.714 0.571 CB 1.091 Z: 9 3.662 1.899 -0.272 0.379 0.750 0.500 O 1.419 Z: 8 4.090 1.769 0.342 0.399 0.714 0.429 CB 1.014 Z: 7 5.749 1.791 0.353 0.900 1.000 1.000 CB 0.692 Z: 6 9.573 1.655 0.823 0.773 1.000 1.000 N 1.114 Z: 10 5.935 1.443 0.225 0.730 0.889 0.667 O 1.024 Z: 7 4.462 1.466 0.708 0.706 0.667 0.667 CB 0.905 7 1.254 1.469 0.029 0.372 0.500 0.333 CB 0.776 ? Z: 11 6.891 1.688 0.002 0.616 1.000 0.600 CB 1.154 Z: 11 3.121 1.885 -0.062 0.147 0.600 0.200 CB 1.438 11 residues pruned to eliminate duplicates Z: 6 7.304 1.873 0.368 0.435 1.000 0.400 O 1.363 Z: 11 5.215 1.572 0.523 0.324 0.700 0.400 CB 1.194 Z: 6 5.572 1.585 0.415 0.842 1.000 0.800 CB 0.828 Z: 8 5.883 1.781 0.901 0.268 0.571 0.571 N 1.495 Z: 9 3.990 1.414 0.378 0.400 0.750 0.375 CB 1.072 Z: 9 6.319 1.650 0.788 0.679 0.750 0.500 CB 0.856 10 residues pruned to eliminate duplicates Z: 11 6.151 1.671 0.687 0.295 0.600 0.500 CB 1.447 11 residues pruned to eliminate duplicates Z: 8 4.462 1.418 0.915 0.241 0.714 0.429 C 1.174 Z: 9 4.274 1.505 0.245 0.314 0.750 0.375 CB 1.322 Z: 6 4.443 1.544 0.092 0.447 1.000 0.600 CB 1.245 Z: 9 6.046 1.633 0.281 0.782 0.875 0.625 CB 0.910 Z: 13 6.993 1.655 0.391 0.770 0.833 0.500 CB 0.829 11 residues pruned to eliminate duplicates Z: 6 2.796 1.504 0.412 0.284 0.600 0.200 CB 1.253 Z: 7 5.097 1.464 0.714 0.478 0.833 0.667 N 1.017 5 residues pruned to eliminate duplicates Z: 8 3.443 1.475 0.599 0.272 0.714 0.429 O 1.001 Z: 9 14.977 1.953 0.574 0.808 0.875 0.875 CB 1.505 15 residues pruned to eliminate duplicates Z: 12 8.111 2.034 0.218 0.343 0.909 0.364 CB 1.288 12 residues pruned to eliminate duplicates Z: 8 4.111 1.674 0.320 0.267 0.714 0.429 CB 1.283 Z: 9 10.342 1.754 0.317 0.850 1.000 0.750 CB 1.172 Z: 7 5.683 1.745 0.506 0.490 0.667 0.333 CB 1.337 Z: 10 4.774 1.652 0.720 0.232 0.556 0.333 CB 1.377 Z: 7 3.414 1.621 0.703 0.276 0.500 0.333 CB 1.302 Z: 7 4.173 1.679 0.462 0.705 0.667 0.667 CB 0.864 7 residues pruned to eliminate duplicates Z: 7 2.727 1.606 -0.066 0.412 0.833 0.500 CB 0.976 6 1.691 1.421 0.157 0.304 0.600 0.600 N 0.953 ? 6 1.914 1.594 0.257 0.386 0.400 0.400 N 1.206 ? Z: 9 5.759 1.601 0.540 0.311 0.750 0.625 CB 1.359 Z: 10 5.051 1.649 0.323 0.337 0.778 0.667 N 1.186 Z: 10 13.966 1.766 0.327 0.784 1.000 0.778 N 1.548 14 residues pruned to eliminate duplicates Z: 7 2.091 1.705 0.182 0.361 0.500 0.333 CB 0.984 Z: 10 2.983 1.897 -0.085 0.383 0.778 0.667 CB 0.834 Z: 6 7.476 1.731 0.387 0.539 0.800 0.400 N 1.676 Z: 9 5.015 1.774 0.188 0.331 0.875 0.375 CB 1.157 9 residues pruned to eliminate duplicates Z: 10 2.141 1.313 0.249 0.164 0.667 0.333 CB 0.983 Z: 9 3.589 1.382 0.544 0.621 0.625 0.375 CB 0.848 Z: 8 5.754 1.569 0.427 0.365 0.857 0.571 N 1.310 8 residues pruned to eliminate duplicates Z: 9 4.939 1.733 0.489 0.447 0.500 0.250 N 1.430 Z: 10 3.677 1.577 0.748 0.201 0.667 0.556 N 0.952 Z: 6 3.402 1.240 0.653 0.346 0.800 0.600 CB 1.096 Z: 6 2.738 1.419 0.150 0.415 0.800 0.400 O 1.025 5 residues pruned to eliminate duplicates Z: 8 4.748 1.998 -0.082 0.358 0.857 0.714 CB 1.330 8 residues pruned to eliminate duplicates 6 1.923 1.133 0.372 0.622 0.800 0.400 CB 0.616 ? Z: 22 15.094 2.053 0.285 0.470 0.857 0.619 CB 1.502 32 residues pruned to eliminate duplicates Z: 6 2.774 1.304 0.251 0.547 0.800 0.600 CB 0.908 6 1.244 1.187 0.642 0.100 0.600 0.000 N 0.793 ? Z: 9 8.897 1.649 1.076 0.556 0.875 0.625 CB 0.994 Z: 6 7.236 1.685 0.213 0.803 1.000 0.800 CB 1.215 5 residues pruned to eliminate duplicates Z: 9 3.045 1.562 0.253 0.185 0.625 0.500 CB 1.286 Z: 7 2.126 1.575 0.226 0.263 0.500 0.333 CB 1.179 Z: 6 2.440 1.572 0.412 0.297 0.600 0.600 O 1.028 6 residues pruned to eliminate duplicates Z: 7 4.038 1.313 0.575 0.574 0.667 0.500 N 1.113 Z: 8 2.304 1.330 0.255 0.377 0.571 0.286 N 1.041 Z: 6 3.079 1.310 0.237 0.409 0.800 0.200 O 1.168 Using tripeptides from previous cycle as seeds Z: 8 5.081 1.460 0.202 0.512 0.857 0.714 CB 1.263 Z: 8 4.750 1.423 0.681 0.476 0.714 0.286 N 1.076 Z: 7 5.330 1.549 0.397 0.319 1.000 0.500 CB 1.228 7 residues pruned to eliminate duplicates Z: 6 3.985 1.899 0.127 0.558 0.800 0.400 CB 0.984 Z: 10 5.662 1.611 0.605 0.394 0.778 0.556 CB 1.049 10 residues pruned to eliminate duplicates Z: 11 7.711 1.704 0.163 0.565 0.900 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 3.969 1.596 0.018 0.670 1.000 0.167 CB 0.853 7 residues pruned to eliminate duplicates Z: 8 7.362 1.904 0.179 0.461 1.000 0.714 CB 1.289 8 residues pruned to eliminate duplicates Z: 8 3.802 1.801 0.031 0.340 0.714 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 10 6.663 1.730 0.150 0.531 0.889 0.667 CB 1.217 10 residues pruned to eliminate duplicates 7 1.804 1.430 0.018 0.262 0.667 0.667 CB 0.996 ? Z: 10 8.522 1.606 0.339 0.483 1.000 0.556 CB 1.344 12 residues pruned to eliminate duplicates Z: 8 7.535 1.635 0.302 0.818 1.000 0.857 CB 1.015 6 residues pruned to eliminate duplicates Z: 8 9.238 1.643 0.497 0.848 1.000 0.857 CB 1.054 8 residues pruned to eliminate duplicates Z: 7 6.701 1.726 0.504 0.762 1.000 0.500 CB 0.836 7 residues pruned to eliminate duplicates Z: 8 3.919 1.575 0.505 0.395 0.571 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 6 8.084 1.740 0.832 0.640 0.800 0.400 O 1.243 6 residues pruned to eliminate duplicates Z: 6 3.060 1.575 0.224 0.262 0.800 0.600 CB 1.165 Z: 7 2.147 1.302 0.152 0.448 0.833 0.500 CB 0.740 Z: 11 6.629 1.546 0.575 0.742 0.800 0.600 CB 0.867 Z: 9 6.733 1.558 0.198 0.803 1.000 0.375 CB 0.979 9 residues pruned to eliminate duplicates Z: 9 2.927 1.629 0.216 0.422 0.625 0.250 CB 0.907 9 residues pruned to eliminate duplicates Z: 10 4.568 1.602 0.146 0.524 0.889 0.444 CB 0.911 7 residues pruned to eliminate duplicates Z: 13 5.708 1.529 0.453 0.766 0.750 0.417 CB 0.781 13 residues pruned to eliminate duplicates Z: 9 7.737 1.650 0.436 0.679 0.875 0.625 CB 1.119 10 residues pruned to eliminate duplicates Z: 9 9.205 1.568 0.251 0.821 1.000 0.875 O 1.256 13 residues pruned to eliminate duplicates Z: 9 8.624 1.623 0.260 0.766 1.000 0.625 O 1.177 9 residues pruned to eliminate duplicates Z: 7 7.567 1.826 0.471 0.372 0.833 0.167 CB 1.582 Z: 9 6.057 1.377 0.398 0.609 1.000 0.750 O 1.003 Z: 7 5.916 1.580 0.598 0.524 1.000 0.833 O 0.934 8 residues pruned to eliminate duplicates Z: 7 5.062 1.517 0.740 0.389 0.833 0.333 CB 1.057 5 residues pruned to eliminate duplicates Z: 7 4.921 1.477 0.447 0.708 1.000 0.167 CB 0.778 6 residues pruned to eliminate duplicates Z: 6 8.860 1.677 0.341 0.831 1.000 1.000 N 1.324 6 residues pruned to eliminate duplicates Z: 9 7.028 1.552 0.519 0.714 0.875 0.625 N 0.992 9 residues pruned to eliminate duplicates Z: 7 3.576 1.621 0.128 0.450 0.833 0.500 N 1.009 7 residues pruned to eliminate duplicates Z: 8 5.031 1.496 0.319 0.486 0.857 0.571 O 1.141 8 residues pruned to eliminate duplicates Z: 8 3.857 1.522 0.556 0.394 0.571 0.571 CB 1.205 Z: 6 7.614 1.535 0.587 0.884 1.000 1.000 O 1.010 11 residues pruned to eliminate duplicates Z: 13 8.659 1.720 0.485 0.609 0.833 0.500 CB 1.059 Z: 6 2.142 1.437 0.152 0.549 0.800 0.200 CB 0.689 3 residues pruned to eliminate duplicates Z: 12 5.619 1.581 0.403 0.626 0.818 0.818 CB 0.829 12 residues pruned to eliminate duplicates Z: 8 5.088 1.820 0.249 0.471 0.714 0.143 CB 1.220 Z: 15 8.034 1.640 0.454 0.642 0.786 0.714 CB 1.004 25 residues pruned to eliminate duplicates Z: 7 8.778 1.754 0.434 0.862 1.000 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 10 13.126 1.890 0.823 0.555 0.778 0.444 CB 1.548 10 residues pruned to eliminate duplicates Z: 6 9.045 1.815 0.845 0.623 0.800 0.200 CB 1.345 6 residues pruned to eliminate duplicates Z: 10 8.623 1.821 0.781 0.562 0.667 0.333 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 3.436 1.637 0.632 0.384 0.500 0.333 O 1.188 15 residues pruned to eliminate duplicates Z: 10 5.846 1.623 0.381 0.609 0.778 0.333 CB 1.008 10 residues pruned to eliminate duplicates Z: 11 4.814 1.563 0.416 0.484 0.800 0.400 CB 0.873 10 residues pruned to eliminate duplicates Z: 9 8.927 1.735 0.562 0.743 0.750 0.750 CB 1.250 Z: 6 5.494 1.693 0.516 0.745 0.600 0.200 CB 1.282 6 residues pruned to eliminate duplicates Z: 11 10.858 1.822 0.379 0.458 0.900 0.300 CB 1.585 Z: 9 6.404 1.745 0.550 0.577 0.750 0.250 CB 1.036 9 residues pruned to eliminate duplicates Z: 8 10.640 1.790 0.899 0.610 0.714 0.286 CB 1.492 Z: 9 12.184 1.759 0.758 0.614 0.875 0.375 CB 1.429 17 residues pruned to eliminate duplicates Z: 10 6.684 1.859 0.414 0.635 0.556 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 14 11.731 1.785 0.449 0.491 0.923 0.231 CB 1.374 9 residues pruned to eliminate duplicates Z: 7 5.288 1.344 0.374 0.674 1.000 0.333 CB 0.995 5 residues pruned to eliminate duplicates Z: 9 8.560 1.781 0.448 0.750 0.875 0.750 CB 1.073 9 residues pruned to eliminate duplicates Z: 10 10.569 1.716 0.315 0.839 1.000 0.667 CB 1.167 9 residues pruned to eliminate duplicates Z: 8 7.823 1.759 0.376 0.661 0.857 0.571 O 1.227 8 residues pruned to eliminate duplicates Z: 8 13.580 1.814 0.908 0.771 0.857 0.571 N 1.361 9 residues pruned to eliminate duplicates Z: 10 9.216 1.724 0.477 0.803 0.889 0.778 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 15.131 2.015 0.516 0.769 1.000 0.667 CB 1.593 7 residues pruned to eliminate duplicates Z: 10 7.153 1.765 0.403 0.674 0.889 0.111 CB 0.923 10 residues pruned to eliminate duplicates Z: 12 8.492 1.917 0.105 0.597 0.818 0.364 CB 1.346 12 residues pruned to eliminate duplicates Z: 12 9.371 1.914 0.549 0.509 0.818 0.273 CB 1.155 9 residues pruned to eliminate duplicates Z: 6 8.081 1.799 0.578 0.512 1.000 0.400 CB 1.258 4 residues pruned to eliminate duplicates Z: 12 4.649 1.513 0.450 0.450 0.636 0.182 CB 1.058 12 residues pruned to eliminate duplicates Z: 6 4.727 1.718 -0.089 0.748 1.000 0.600 O 1.081 Z: 6 6.794 1.789 0.087 0.573 1.000 0.200 O 1.457 6 residues pruned to eliminate duplicates Z: 7 6.742 1.596 0.394 0.632 0.833 0.500 O 1.311 6 residues pruned to eliminate duplicates Z: 6 5.471 1.564 0.562 0.657 0.800 0.800 O 1.082 6 residues pruned to eliminate duplicates Z: 6 3.928 1.663 0.096 0.624 0.800 0.800 CB 1.072 6 residues pruned to eliminate duplicates Z: 17 16.958 2.101 0.464 0.442 0.938 0.562 CB 1.561 23 residues pruned to eliminate duplicates Z: 8 4.985 1.744 0.599 0.281 0.714 0.429 O 1.211 8 residues pruned to eliminate duplicates Z: 14 8.064 2.057 0.257 0.288 0.769 0.462 CB 1.427 14 residues pruned to eliminate duplicates Z: 17 9.887 1.999 0.320 0.403 0.750 0.625 CB 1.383 17 residues pruned to eliminate duplicates Z: 17 8.380 2.076 0.353 0.355 0.688 0.375 CB 1.269 17 residues pruned to eliminate duplicates Z: 16 13.919 2.158 0.453 0.439 0.800 0.533 CB 1.525 16 residues pruned to eliminate duplicates Z: 17 11.685 2.053 0.247 0.416 0.812 0.562 CB 1.534 17 residues pruned to eliminate duplicates Z: 17 14.122 2.113 0.524 0.410 0.750 0.500 CB 1.608 17 residues pruned to eliminate duplicates Z: 14 9.959 2.217 0.379 0.382 0.692 0.462 CB 1.480 14 residues pruned to eliminate duplicates Z: 19 13.461 2.085 0.274 0.438 0.889 0.556 CB 1.433 18 residues pruned to eliminate duplicates Z: 9 20.615 2.000 0.639 0.870 1.000 1.000 O 1.622 10 residues pruned to eliminate duplicates Z: 6 19.069 2.024 1.034 0.835 1.000 1.000 O 1.552 5 residues pruned to eliminate duplicates Z: 16 17.994 1.873 0.550 0.738 0.867 0.800 O 1.492 10 residues pruned to eliminate duplicates Z: 15 21.562 1.963 0.483 0.786 0.929 0.786 O 1.659 15 residues pruned to eliminate duplicates Z: 6 5.800 1.782 0.316 0.469 0.800 0.400 N 1.426 6 residues pruned to eliminate duplicates Z: 22 15.021 2.078 0.231 0.457 0.857 0.667 CB 1.562 23 residues pruned to eliminate duplicates Z: 16 12.632 1.794 0.338 0.735 0.800 0.267 O 1.375 16 residues pruned to eliminate duplicates Z: 21 15.692 2.084 0.312 0.459 0.900 0.450 CB 1.487 21 residues pruned to eliminate duplicates Z: 20 16.635 2.112 0.265 0.463 0.947 0.579 CB 1.566 20 residues pruned to eliminate duplicates Z: 6 8.866 1.864 0.148 0.835 1.000 0.800 O 1.388 4 residues pruned to eliminate duplicates Z: 8 12.649 1.625 0.680 0.863 1.000 1.000 O 1.285 7 residues pruned to eliminate duplicates Z: 8 12.180 1.783 0.748 0.849 0.857 0.857 CB 1.278 8 residues pruned to eliminate duplicates Z: 7 17.007 1.959 0.638 0.852 1.000 0.833 CB 1.600 9 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 8 E: 7 F: 9 G: 8 H: 9 I: 11 J: 9 K: 16 L: 16 M: 15 N: 7 O: 23 P: 7 Q: 9 CC for partial structure against native data = 17.22 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.299, Contrast = 0.500, Connect. = 0.656 for dens.mod. cycle 1 = 0.299, Contrast = 0.577, Connect. = 0.680 for dens.mod. cycle 2 = 0.299, Contrast = 0.622, Connect. = 0.708 for dens.mod. cycle 3 = 0.299, Contrast = 0.619, Connect. = 0.712 for dens.mod. cycle 4 = 0.299, Contrast = 0.618, Connect. = 0.717 for dens.mod. cycle 5 = 0.299, Contrast = 0.616, Connect. = 0.720 for dens.mod. cycle 6 = 0.299, Contrast = 0.616, Connect. = 0.723 for dens.mod. cycle 7 = 0.299, Contrast = 0.614, Connect. = 0.725 for dens.mod. cycle 8 = 0.299, Contrast = 0.613, Connect. = 0.727 for dens.mod. cycle 9 = 0.299, Contrast = 0.612, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1046 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 2.229 1.853 -0.068 0.249 0.500 0.333 CB 1.407 B: 7 9.247 2.018 0.341 0.864 0.833 0.500 CB 1.227 C: 8 5.143 2.119 0.081 0.349 0.714 0.429 CB 1.399 D: 23 12.189 2.031 0.201 0.420 0.727 0.455 CB 1.593 8 residues pruned to eliminate duplicates E: 8 11.658 1.749 0.521 0.847 1.000 0.857 CB 1.230 F: 11 6.434 1.690 0.107 0.455 0.800 0.700 N 1.425 11 residues pruned to eliminate duplicates G: 6 8.475 2.099 0.229 0.633 0.800 0.600 CB 1.620 H: 7 2.675 1.591 0.082 0.417 0.667 0.500 CB 1.039 I: 8 5.193 1.645 0.286 0.315 0.857 0.429 N 1.327 J: 8 3.723 1.946 0.034 0.336 0.714 0.286 CB 1.171 K: 8 13.875 2.033 0.486 0.815 0.857 0.714 O 1.539 L: 7 2.991 1.689 -0.024 0.372 0.833 0.500 CB 1.019 M: 7 3.070 1.411 0.510 0.248 1.000 0.500 CB 0.787 N: 7 4.622 1.811 0.208 0.311 0.833 0.333 CB 1.276 O: 6 3.660 1.556 0.599 0.393 0.800 0.600 CB 0.921 P: 12 4.931 1.548 0.277 0.302 0.818 0.364 N 1.146 Q: 7 3.161 1.385 0.473 0.372 0.667 0.333 CA 1.088 R: 8 5.123 1.600 0.164 0.484 0.857 0.714 CB 1.234 S: 10 4.620 1.519 0.287 0.439 0.778 0.667 CB 1.079 T: 8 5.962 1.457 0.178 0.812 0.857 0.286 CB 1.167 U: 8 4.058 1.588 0.086 0.414 0.857 0.571 CB 1.136 V: 8 5.496 1.762 0.650 0.484 0.714 0.429 N 1.017 W: 6 3.133 1.794 -0.211 0.421 0.800 0.200 O 1.345 6 residues pruned to eliminate duplicates X: 8 6.530 1.684 0.500 0.432 0.857 0.429 CB 1.223 Y: 10 4.686 1.635 0.324 0.262 0.667 0.333 N 1.420 Z: 6 4.106 1.413 0.204 0.395 1.000 0.200 CB 1.206 Z: 13 4.557 1.673 0.192 0.224 0.667 0.333 CB 1.368 9 residues pruned to eliminate duplicates Z: 12 4.431 1.594 0.322 0.315 0.727 0.364 N 1.070 Z: 6 3.149 1.831 0.828 0.158 0.400 0.200 CB 1.598 6 residues pruned to eliminate duplicates Z: 6 2.854 1.299 0.580 0.580 0.800 0.600 O 0.720 Z: 8 2.300 1.569 0.539 0.343 0.429 0.286 N 0.997 Z: 6 5.558 1.869 0.596 0.840 1.000 1.000 CB 0.622 3 residues pruned to eliminate duplicates Z: 7 3.043 1.768 -0.301 0.451 1.000 0.167 CB 1.057 Z: 6 5.865 1.450 0.862 0.649 0.800 0.600 CB 1.057 Z: 14 4.575 1.936 0.019 0.256 0.692 0.462 CB 1.229 14 residues pruned to eliminate duplicates Z: 6 6.782 1.879 0.551 0.779 0.800 0.800 CB 1.017 Z: 10 4.342 1.771 0.235 0.344 0.556 0.222 O 1.411 Z: 11 9.542 1.684 0.749 0.518 0.900 0.400 CB 1.118 11 residues pruned to eliminate duplicates Z: 11 14.113 2.052 0.481 0.663 0.800 0.300 N 1.579 18 residues pruned to eliminate duplicates Z: 10 4.361 1.602 0.517 0.442 0.667 0.556 N 0.952 Z: 8 4.584 1.708 0.218 0.467 0.857 0.429 CB 1.005 7 residues pruned to eliminate duplicates Z: 16 4.863 1.476 0.540 0.234 0.733 0.267 CB 1.027 Z: 6 3.442 1.505 0.310 0.237 0.800 0.800 CA 1.325 Z: 8 9.580 1.848 0.295 0.668 0.857 0.429 N 1.511 Z: 6 3.156 1.079 1.081 0.830 1.000 1.000 CB 0.473 Z: 6 2.167 1.610 -0.184 0.343 0.800 0.400 N 1.093 Z: 9 3.342 1.467 0.478 0.257 0.625 0.250 N 1.152 Z: 7 4.145 1.380 0.409 0.398 0.833 0.500 CB 1.163 Z: 8 3.686 1.407 0.865 0.201 0.857 0.714 N 0.883 Z: 9 3.462 1.377 0.019 0.490 0.750 0.375 N 1.176 Z: 8 4.295 1.517 0.738 0.214 0.714 0.429 O 1.207 7 1.990 1.203 0.445 0.245 0.833 0.667 CB 0.753 ? Z: 6 6.420 1.832 0.933 0.437 0.600 0.400 N 1.442 Z: 8 5.970 1.984 0.323 0.274 0.857 0.286 CB 1.295 9 residues pruned to eliminate duplicates Z: 7 2.646 1.184 0.374 0.273 0.833 0.333 CB 1.031 Z: 7 3.652 1.536 0.509 0.297 0.833 0.167 N 0.969 Z: 6 4.004 1.560 0.023 0.615 0.800 0.600 CB 1.258 Z: 9 2.844 1.550 0.122 0.190 0.625 0.375 CB 1.341 Using tripeptides from previous cycle as seeds Z: 7 5.557 1.430 0.525 0.366 1.000 0.667 O 1.202 Z: 7 5.663 1.371 0.520 0.652 0.833 0.833 N 1.156 Z: 9 5.911 1.577 0.276 0.541 0.875 0.625 CB 1.141 8 residues pruned to eliminate duplicates Z: 10 6.149 1.423 0.366 0.534 0.778 0.333 CA 1.312 Z: 7 9.243 1.793 0.682 0.742 1.000 0.667 CB 1.008 Z: 8 7.019 1.646 1.014 0.850 1.000 1.000 CB 0.593 8 residues pruned to eliminate duplicates Z: 6 6.482 1.861 0.414 0.600 1.000 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 7 5.667 1.746 1.250 0.459 0.667 0.500 CB 0.921 6 residues pruned to eliminate duplicates Z: 8 5.050 1.548 0.850 0.725 0.857 0.571 CB 0.635 8 residues pruned to eliminate duplicates Z: 8 5.385 1.483 0.191 0.711 1.000 0.571 CB 0.952 Z: 6 4.456 1.588 0.229 0.705 0.800 0.800 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 5.709 1.608 0.384 0.705 0.800 0.600 CB 1.189 6 residues pruned to eliminate duplicates Z: 6 7.542 1.578 0.369 0.860 1.000 1.000 CB 1.148 6 residues pruned to eliminate duplicates Z: 6 6.893 1.509 0.262 0.857 1.000 0.600 CB 1.193 6 residues pruned to eliminate duplicates Z: 6 7.651 1.610 0.292 0.854 1.000 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 7 5.456 1.554 0.399 0.585 0.833 0.167 CB 1.133 Z: 7 5.923 1.619 0.476 0.483 1.000 0.667 O 1.030 Z: 8 7.879 1.583 0.749 0.593 0.857 0.714 CB 1.148 12 residues pruned to eliminate duplicates Z: 6 5.721 1.527 0.530 0.585 1.000 0.400 CB 1.010 Z: 11 4.818 1.628 0.304 0.412 0.700 0.300 CB 1.124 13 residues pruned to eliminate duplicates 7 1.417 1.475 0.192 0.531 0.833 0.500 CB 0.383 ? Z: 11 6.134 1.442 0.569 0.588 0.800 0.600 O 0.985 13 residues pruned to eliminate duplicates Z: 6 8.062 1.891 0.300 0.720 1.000 0.400 CB 1.203 6 residues pruned to eliminate duplicates Z: 7 9.996 1.865 0.195 0.693 1.000 0.667 CB 1.535 7 residues pruned to eliminate duplicates Z: 7 6.182 1.695 -0.087 0.839 1.000 0.833 CB 1.218 7 residues pruned to eliminate duplicates Z: 8 8.159 1.847 0.289 0.713 0.714 0.571 CB 1.495 8 residues pruned to eliminate duplicates Z: 7 3.933 1.869 0.510 0.492 0.500 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 11 7.118 1.658 0.237 0.561 0.800 0.200 N 1.292 Z: 10 3.466 1.681 0.566 0.366 0.556 0.333 CB 0.912 10 residues pruned to eliminate duplicates Z: 7 3.552 1.586 0.374 0.483 0.667 0.500 CB 1.016 7 residues pruned to eliminate duplicates Z: 9 5.869 1.785 0.479 0.764 0.750 0.500 CB 0.829 Z: 6 8.723 1.720 0.441 0.826 1.000 0.400 CB 1.187 13 residues pruned to eliminate duplicates Z: 10 8.273 1.627 0.651 0.796 0.889 0.667 CB 0.891 7 residues pruned to eliminate duplicates Z: 11 8.078 1.743 0.523 0.731 0.900 0.700 CB 0.869 11 residues pruned to eliminate duplicates Z: 11 5.555 1.548 0.638 0.699 0.900 0.600 CB 0.642 11 residues pruned to eliminate duplicates Z: 9 6.294 1.765 0.628 0.596 0.625 0.375 CB 1.131 26 residues pruned to eliminate duplicates Z: 9 6.897 1.698 0.524 0.708 0.750 0.625 CB 1.040 9 residues pruned to eliminate duplicates Z: 8 7.323 1.830 0.469 0.454 0.714 0.286 N 1.511 8 residues pruned to eliminate duplicates Z: 8 4.665 1.627 0.363 0.426 0.714 0.429 N 1.202 7 residues pruned to eliminate duplicates Z: 6 6.190 1.604 0.451 0.617 0.800 0.200 N 1.331 6 residues pruned to eliminate duplicates Z: 7 5.574 1.831 0.673 0.391 0.833 0.333 CB 1.000 8 residues pruned to eliminate duplicates Z: 7 6.591 1.561 0.510 0.707 0.833 0.167 CB 1.135 7 residues pruned to eliminate duplicates Z: 8 4.901 1.637 0.425 0.581 0.857 0.000 CB 0.857 12 residues pruned to eliminate duplicates Z: 8 5.217 1.732 0.479 0.525 0.571 0.286 CB 1.314 8 residues pruned to eliminate duplicates Z: 8 5.718 1.717 0.531 0.640 0.714 0.429 CB 1.010 8 residues pruned to eliminate duplicates Z: 8 4.371 1.735 0.013 0.436 0.714 0.143 CB 1.406 8 residues pruned to eliminate duplicates Z: 9 7.797 1.824 0.252 0.577 0.750 0.125 CB 1.495 7 residues pruned to eliminate duplicates Z: 6 4.778 1.362 0.516 0.566 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 11 4.661 1.839 -0.007 0.332 0.900 0.200 CB 1.077 10 residues pruned to eliminate duplicates Z: 7 11.212 1.846 0.539 0.838 1.000 0.500 CB 1.204 6 residues pruned to eliminate duplicates Z: 10 9.139 1.636 0.553 0.848 1.000 0.778 CB 0.890 9 residues pruned to eliminate duplicates Z: 6 9.691 1.850 0.873 0.852 1.000 1.000 CB 0.925 5 residues pruned to eliminate duplicates Z: 7 9.683 1.754 0.969 0.741 0.833 0.500 CB 1.106 7 residues pruned to eliminate duplicates Z: 9 8.047 1.704 0.439 0.801 1.000 0.750 CB 0.892 9 residues pruned to eliminate duplicates Z: 10 4.857 1.851 0.531 0.474 0.444 0.111 CB 1.320 7 residues pruned to eliminate duplicates Z: 6 6.501 1.894 0.337 0.428 0.800 0.200 O 1.546 Z: 6 3.823 1.696 0.344 0.449 0.800 0.400 CB 0.989 6 residues pruned to eliminate duplicates Z: 14 8.913 1.832 0.619 0.414 0.615 0.308 CB 1.482 17 residues pruned to eliminate duplicates Z: 9 5.805 1.502 0.478 0.565 1.000 0.250 CB 0.868 8 residues pruned to eliminate duplicates Z: 6 7.517 1.477 0.435 0.817 1.000 0.800 O 1.204 Z: 6 4.170 1.509 0.786 0.262 0.800 0.200 CB 1.135 6 residues pruned to eliminate duplicates Z: 9 10.501 2.105 0.370 0.404 0.875 0.500 CB 1.626 9 residues pruned to eliminate duplicates Z: 6 8.990 1.980 0.500 0.366 1.000 0.600 CB 1.564 6 residues pruned to eliminate duplicates Z: 14 8.329 2.059 0.200 0.330 0.769 0.308 CB 1.465 14 residues pruned to eliminate duplicates Z: 9 7.673 2.070 0.218 0.402 0.750 0.750 CB 1.591 9 residues pruned to eliminate duplicates Z: 23 13.692 2.013 0.216 0.481 0.773 0.591 CB 1.574 23 residues pruned to eliminate duplicates Z: 9 5.851 2.131 0.256 0.347 0.750 0.750 CB 1.217 9 residues pruned to eliminate duplicates Z: 19 11.020 2.005 0.335 0.431 0.778 0.556 CB 1.340 19 residues pruned to eliminate duplicates Z: 11 8.338 2.036 0.505 0.430 0.800 0.400 CB 1.156 Z: 6 18.285 2.320 0.859 0.795 1.000 0.800 CB 1.464 Z: 7 6.153 2.005 0.472 0.639 0.667 0.500 O 1.121 Z: 8 15.248 2.009 0.732 0.852 0.857 0.714 O 1.429 15 residues pruned to eliminate duplicates Z: 8 12.076 1.890 0.599 0.796 1.000 0.857 O 1.165 Z: 16 15.233 1.946 0.318 0.737 0.800 0.600 O 1.549 Z: 15 9.768 1.913 0.250 0.596 0.714 0.429 CB 1.394 15 residues pruned to eliminate duplicates Z: 13 16.239 2.163 0.527 0.522 0.833 0.500 CB 1.667 Z: 16 14.942 1.747 0.687 0.785 0.800 0.667 CB 1.273 28 residues pruned to eliminate duplicates Z: 17 12.961 1.797 0.647 0.833 0.562 0.375 CB 1.460 17 residues pruned to eliminate duplicates Z: 17 12.218 1.909 0.418 0.485 0.750 0.375 CB 1.529 17 residues pruned to eliminate duplicates Z: 19 10.576 1.865 0.362 0.489 0.722 0.500 CB 1.374 36 residues pruned to eliminate duplicates Z: 8 9.853 1.716 0.570 0.795 0.857 0.857 CB 1.246 Z: 9 9.088 1.594 0.617 0.808 1.000 0.875 CB 0.953 9 residues pruned to eliminate duplicates Z: 6 9.962 1.860 0.369 0.783 1.000 1.000 O 1.364 7 residues pruned to eliminate duplicates Z: 8 7.201 1.653 0.332 0.796 0.857 0.857 CB 1.113 8 residues pruned to eliminate duplicates Z: 7 5.373 1.515 0.561 0.615 0.833 0.333 N 0.998 7 residues pruned to eliminate duplicates Z: 10 2.784 1.417 0.020 0.394 0.778 0.444 CB 0.923 152 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 9 D: 10 E: 8 F: 8 G: 12 H: 8 I: 15 J: 12 K: 16 L: 6 M: 11 N: 7 O: 10 P: 6 CC for partial structure against native data = 14.30 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.299, Contrast = 0.503, Connect. = 0.659 for dens.mod. cycle 1 = 0.299, Contrast = 0.582, Connect. = 0.675 for dens.mod. cycle 2 = 0.299, Contrast = 0.625, Connect. = 0.706 for dens.mod. cycle 3 = 0.299, Contrast = 0.621, Connect. = 0.712 for dens.mod. cycle 4 = 0.299, Contrast = 0.620, Connect. = 0.717 for dens.mod. cycle 5 = 0.299, Contrast = 0.618, Connect. = 0.720 for dens.mod. cycle 6 = 0.299, Contrast = 0.616, Connect. = 0.722 for dens.mod. cycle 7 = 0.299, Contrast = 0.615, Connect. = 0.723 for dens.mod. cycle 8 = 0.299, Contrast = 0.614, Connect. = 0.726 for dens.mod. cycle 9 = 0.299, Contrast = 0.613, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1056 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 277 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 4.432 1.628 0.156 0.319 0.643 0.357 CB 1.195 B: 12 4.099 1.561 0.234 0.282 0.727 0.364 CB 1.129 C: 6 4.909 1.826 0.628 0.392 0.600 0.400 O 1.380 D: 7 8.338 1.765 0.561 0.576 0.833 0.667 N 1.378 E: 7 5.360 1.909 -0.170 0.453 1.000 0.667 CB 1.449 F: 6 7.840 2.077 0.552 0.611 0.600 0.600 CB 1.632 G: 7 5.077 1.949 0.006 0.462 0.667 0.500 CB 1.649 7 residues pruned to eliminate duplicates H: 8 6.888 1.778 0.409 0.652 0.714 0.714 CB 1.263 7 residues pruned to eliminate duplicates I: 10 4.614 1.668 0.401 0.308 0.556 0.333 CB 1.466 10 residues pruned to eliminate duplicates J: 9 10.721 1.542 0.520 0.823 1.000 0.875 CB 1.222 K: 6 5.912 1.803 0.417 0.423 0.800 0.600 CB 1.402 L: 8 7.245 1.730 0.404 0.606 0.857 0.429 CB 1.189 8 residues pruned to eliminate duplicates M: 6 7.013 1.896 0.253 0.850 1.000 0.800 CB 0.978 N: 6 3.334 1.795 -0.057 0.279 0.800 0.800 O 1.414 O: 8 6.509 1.654 0.262 0.830 1.000 1.000 O 0.886 6 1.865 1.706 -0.269 0.429 0.600 0.400 CB 1.200 ? P: 7 4.274 1.686 0.364 0.450 0.667 0.500 N 1.198 Q: 8 3.162 1.682 0.116 0.228 0.857 0.143 CB 1.020 8 residues pruned to eliminate duplicates R: 7 7.697 1.947 0.193 0.777 0.833 0.667 CB 1.272 7 residues pruned to eliminate duplicates S: 10 6.655 1.383 0.448 0.735 0.889 0.556 O 1.009 T: 6 7.299 1.890 0.419 0.538 0.800 0.400 N 1.467 U: 7 5.625 1.541 0.465 0.391 1.000 0.333 N 1.141 V: 13 6.794 1.724 0.513 0.358 0.667 0.250 N 1.316 W: 7 5.517 1.597 0.366 0.477 1.000 0.667 O 1.057 X: 6 6.203 1.700 0.340 0.625 1.000 0.600 O 1.082 6 residues pruned to eliminate duplicates Y: 6 14.147 2.093 0.429 0.837 1.000 0.800 CB 1.582 7 residues pruned to eliminate duplicates Z: 6 2.072 1.583 0.561 0.196 0.600 0.400 O 0.897 Z: 11 6.078 1.952 0.251 0.508 0.600 0.500 CB 1.302 7 residues pruned to eliminate duplicates Z: 6 2.219 1.562 0.195 0.531 0.600 0.400 CB 0.860 3 residues pruned to eliminate duplicates Z: 9 6.773 1.831 0.105 0.461 0.875 0.875 CB 1.407 6 residues pruned to eliminate duplicates 6 1.365 1.104 0.823 0.282 0.600 0.600 N 0.647 ? Z: 8 10.134 1.660 0.899 0.884 1.000 0.857 CB 0.878 8 residues pruned to eliminate duplicates Z: 6 4.114 1.766 0.147 0.467 0.800 0.600 CB 1.174 Z: 7 2.915 1.653 0.047 0.400 0.667 0.333 CB 1.145 Z: 12 3.482 1.625 0.337 0.333 0.727 0.364 CB 0.798 Z: 7 6.501 1.619 0.486 0.465 0.833 0.833 O 1.372 Z: 9 3.871 1.686 0.268 0.390 0.625 0.625 CB 1.151 6 1.963 1.295 0.522 0.637 0.800 0.400 CB 0.490 ? Z: 6 2.882 1.251 0.482 0.553 0.800 0.400 N 0.825 Z: 8 9.301 1.791 0.422 0.761 0.857 0.429 CB 1.277 8 residues pruned to eliminate duplicates 7 1.577 1.561 0.539 0.200 0.500 0.167 CB 0.766 ? Z: 6 8.484 1.910 0.776 0.634 0.800 0.400 N 1.232 6 1.729 1.264 0.394 0.456 0.600 0.400 CB 0.765 ? Z: 7 6.551 1.394 0.829 0.546 0.833 0.667 N 1.204 Z: 7 2.215 1.432 0.068 0.295 0.667 0.333 CB 1.116 6 1.897 1.584 0.482 0.398 0.600 0.400 CB 0.671 ? Z: 6 4.425 1.586 0.220 0.400 0.800 0.400 N 1.421 Z: 9 8.328 1.633 0.111 0.859 1.000 0.875 CB 1.193 10 residues pruned to eliminate duplicates Z: 6 2.504 1.513 0.439 0.295 0.800 0.400 CB 0.809 7 1.596 1.478 0.540 0.372 0.833 0.500 CB 0.394 ? Z: 16 12.124 1.930 0.425 0.557 0.733 0.533 N 1.469 9 residues pruned to eliminate duplicates Z: 7 3.822 1.395 0.886 0.507 0.500 0.500 O 1.179 Z: 10 2.231 1.619 -0.140 0.282 0.667 0.444 CB 1.025 Z: 9 11.061 1.705 0.447 0.835 1.000 1.000 CB 1.188 9 residues pruned to eliminate duplicates Z: 6 6.758 1.538 0.470 0.706 0.800 0.600 CA 1.386 Z: 8 3.886 1.295 0.389 0.424 0.857 0.286 N 1.031 Z: 7 2.733 1.576 0.285 0.297 0.667 0.500 CB 1.038 Z: 10 3.595 1.538 0.313 0.231 0.667 0.222 CB 1.219 Z: 6 3.659 1.486 0.101 0.479 1.000 0.800 CB 1.022 Z: 7 9.448 1.726 0.673 0.725 0.833 0.667 CB 1.309 Z: 7 2.521 1.800 0.024 0.320 0.667 0.667 CB 1.021 Z: 7 5.194 1.163 0.609 0.661 1.000 0.833 N 0.977 Z: 7 2.642 1.381 0.188 0.388 0.667 0.500 N 1.110 Z: 11 5.626 1.526 0.465 0.364 0.800 0.600 N 1.151 11 residues pruned to eliminate duplicates 6 1.686 1.117 0.741 0.241 0.600 0.200 CB 0.871 ? Z: 6 3.436 1.425 0.476 0.390 0.800 0.600 N 1.026 Z: 6 5.354 1.381 0.770 0.789 1.000 0.400 O 0.760 Z: 8 9.567 1.826 0.806 0.473 0.857 0.286 O 1.315 Z: 8 5.052 1.788 0.492 0.585 0.571 0.429 CB 1.155 6 residues pruned to eliminate duplicates 6 1.719 1.231 0.207 0.552 0.600 0.400 CB 0.819 ? Z: 6 3.567 1.953 -0.044 0.288 1.000 0.200 CB 1.084 6 residues pruned to eliminate duplicates 6 1.609 1.118 0.316 0.430 0.600 0.600 O 0.876 ? Z: 7 2.848 1.833 0.263 0.347 0.500 0.167 CB 1.186 Z: 8 2.482 1.544 -0.060 0.396 0.714 0.286 CB 1.009 Using tripeptides from previous cycle as seeds Z: 6 4.176 1.456 0.522 0.311 0.800 0.600 CB 1.300 Z: 6 8.864 1.868 0.471 0.419 1.000 0.600 CB 1.570 5 residues pruned to eliminate duplicates Z: 7 5.305 1.466 0.958 0.297 0.833 0.500 N 1.136 8 residues pruned to eliminate duplicates Z: 6 3.044 1.285 0.915 0.586 0.600 0.200 N 0.849 6 residues pruned to eliminate duplicates Z: 7 5.239 1.751 0.212 0.291 1.000 0.333 CB 1.274 26 residues pruned to eliminate duplicates Z: 8 5.301 1.634 0.097 0.439 0.857 0.571 N 1.388 Z: 8 7.067 1.572 0.298 0.634 0.857 0.714 CB 1.346 15 residues pruned to eliminate duplicates Z: 6 5.221 1.542 0.022 0.752 1.000 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 7 3.064 1.674 0.319 0.171 0.667 0.333 CB 1.266 Z: 9 5.804 1.702 0.386 0.426 0.750 0.625 CB 1.252 13 residues pruned to eliminate duplicates Z: 7 3.779 1.761 -0.229 0.427 0.833 0.333 CB 1.469 8 residues pruned to eliminate duplicates Z: 7 6.113 1.413 1.061 0.638 0.667 0.167 CB 1.130 Z: 6 4.288 1.277 0.732 0.707 0.800 0.600 CB 0.898 11 residues pruned to eliminate duplicates Z: 6 6.148 1.723 0.564 0.331 0.800 0.200 O 1.535 Z: 6 4.576 1.436 0.312 0.341 1.000 0.000 CA 1.292 6 residues pruned to eliminate duplicates Z: 12 6.402 1.457 0.172 0.523 1.000 0.455 CB 1.105 6 residues pruned to eliminate duplicates Z: 7 6.019 1.608 0.320 0.586 0.833 0.667 CB 1.280 7 residues pruned to eliminate duplicates Z: 7 5.366 1.663 0.324 0.389 0.833 0.500 CB 1.343 7 residues pruned to eliminate duplicates Z: 10 3.477 1.522 0.380 0.173 0.889 0.222 CB 0.922 Z: 6 4.317 1.703 0.671 0.641 0.800 0.400 CB 0.743 6 residues pruned to eliminate duplicates Z: 7 3.774 1.729 1.115 0.750 0.667 0.500 CB 0.506 5 residues pruned to eliminate duplicates Z: 7 8.615 1.649 1.323 0.842 1.000 0.667 CB 0.684 12 residues pruned to eliminate duplicates Z: 8 5.284 1.637 0.223 0.655 0.714 0.571 CB 1.209 Z: 6 7.386 1.725 0.536 0.847 0.800 0.800 CB 1.158 7 residues pruned to eliminate duplicates Z: 7 6.661 1.611 0.020 0.853 1.000 0.667 O 1.222 6 residues pruned to eliminate duplicates Z: 6 2.937 1.258 0.431 0.339 0.800 0.200 O 1.086 Z: 8 3.776 1.631 0.177 0.413 0.714 0.429 CB 1.139 Z: 6 5.498 1.242 0.777 0.696 1.000 0.600 O 0.931 5 residues pruned to eliminate duplicates Z: 7 4.011 1.393 0.628 0.544 0.833 0.333 CB 0.830 4 residues pruned to eliminate duplicates Z: 7 6.427 1.693 0.611 0.687 0.667 0.500 O 1.215 6 residues pruned to eliminate duplicates Z: 7 7.371 1.850 -0.040 0.848 1.000 1.000 O 1.257 7 residues pruned to eliminate duplicates Z: 6 7.677 1.812 0.286 0.674 1.000 0.800 CB 1.255 6 residues pruned to eliminate duplicates Z: 8 8.595 1.889 0.365 0.598 0.857 0.571 CB 1.339 8 residues pruned to eliminate duplicates Z: 6 3.174 1.878 0.138 0.284 0.600 0.400 O 1.412 6 residues pruned to eliminate duplicates Z: 9 5.409 1.619 0.736 0.305 0.625 0.375 O 1.353 9 residues pruned to eliminate duplicates Z: 12 5.297 1.848 0.365 0.145 0.636 0.182 CB 1.544 Z: 10 5.589 1.917 0.401 0.654 0.556 0.444 CB 1.082 Z: 10 6.876 1.774 0.502 0.641 0.667 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 7 6.000 1.682 0.657 0.476 0.667 0.333 O 1.351 Z: 9 5.306 1.617 0.772 0.819 0.875 0.875 CB 0.567 16 residues pruned to eliminate duplicates Z: 9 6.110 1.654 0.800 0.637 0.875 0.750 CB 0.729 21 residues pruned to eliminate duplicates Z: 10 8.882 1.756 0.310 0.776 0.889 0.222 O 1.135 10 residues pruned to eliminate duplicates Z: 10 10.726 1.641 0.833 0.810 1.000 0.444 CB 0.907 10 residues pruned to eliminate duplicates Z: 9 6.160 1.749 0.101 0.690 0.875 0.625 CB 1.086 9 residues pruned to eliminate duplicates Z: 8 7.946 1.685 0.489 0.653 1.000 0.571 CB 1.038 6 residues pruned to eliminate duplicates Z: 9 7.244 1.705 0.695 0.594 0.750 0.375 CB 1.080 9 residues pruned to eliminate duplicates Z: 10 9.405 1.871 0.262 0.546 0.889 0.222 CB 1.428 7 residues pruned to eliminate duplicates Z: 9 3.818 1.712 0.592 0.485 0.500 0.250 CB 1.005 9 residues pruned to eliminate duplicates Z: 10 8.566 1.782 0.549 0.445 0.778 0.444 CB 1.407 10 residues pruned to eliminate duplicates Z: 10 6.773 1.867 0.370 0.566 0.667 0.222 CB 1.242 10 residues pruned to eliminate duplicates Z: 8 7.095 1.797 0.327 0.820 1.000 0.857 CB 0.852 8 residues pruned to eliminate duplicates Z: 8 6.660 1.815 0.736 0.597 0.857 0.429 CB 0.849 8 residues pruned to eliminate duplicates Z: 7 5.861 1.815 0.752 0.380 0.833 0.667 O 1.026 7 residues pruned to eliminate duplicates Z: 10 7.590 1.832 0.247 0.625 0.778 0.444 O 1.265 10 residues pruned to eliminate duplicates Z: 12 5.953 1.887 0.412 0.244 0.727 0.273 N 1.245 Z: 8 5.129 1.817 0.248 0.683 1.000 0.571 CB 0.723 20 residues pruned to eliminate duplicates Z: 10 4.538 1.844 0.274 0.303 0.667 0.222 N 1.203 Z: 7 3.322 1.611 0.457 0.392 0.667 0.333 CB 0.972 Z: 7 5.402 1.685 0.335 0.660 0.833 0.667 CB 1.014 7 residues pruned to eliminate duplicates Z: 7 3.758 1.562 0.142 0.718 0.833 0.333 CB 0.848 5 residues pruned to eliminate duplicates Z: 9 14.421 1.724 0.616 0.815 1.000 0.375 O 1.391 7 residues pruned to eliminate duplicates Z: 8 17.108 1.818 0.951 0.830 1.000 0.571 CB 1.371 13 residues pruned to eliminate duplicates Z: 8 8.507 1.834 0.419 0.711 0.714 0.429 CB 1.428 8 residues pruned to eliminate duplicates Z: 7 5.163 1.922 0.761 0.339 0.500 0.333 N 1.484 Z: 9 5.843 1.814 0.481 0.455 0.625 0.375 CB 1.288 9 residues pruned to eliminate duplicates Z: 16 14.822 1.929 0.454 0.603 0.800 0.533 CB 1.546 19 residues pruned to eliminate duplicates Z: 10 8.896 1.578 0.250 0.832 1.000 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 24 12.777 1.875 0.370 0.469 0.739 0.435 CB 1.447 18 residues pruned to eliminate duplicates Z: 10 10.375 1.807 0.436 0.743 0.778 0.556 CB 1.379 10 residues pruned to eliminate duplicates Z: 17 10.894 1.866 0.410 0.464 0.688 0.562 CB 1.563 17 residues pruned to eliminate duplicates Z: 26 11.104 1.895 0.389 0.366 0.720 0.440 CB 1.352 38 residues pruned to eliminate duplicates Z: 6 4.286 1.646 0.595 0.342 0.800 0.200 CB 1.084 6 residues pruned to eliminate duplicates Z: 8 2.042 1.347 0.407 0.226 0.857 0.143 CB 0.655 8 residues pruned to eliminate duplicates Z: 6 10.851 1.911 0.488 0.790 1.000 0.800 O 1.323 5 residues pruned to eliminate duplicates Z: 6 9.997 1.758 0.528 0.820 1.000 1.000 CB 1.260 6 residues pruned to eliminate duplicates Z: 12 6.821 1.738 0.455 0.358 0.636 0.455 CB 1.490 12 residues pruned to eliminate duplicates Z: 13 9.061 1.878 0.512 0.423 0.667 0.500 CB 1.497 21 residues pruned to eliminate duplicates Z: 8 5.840 1.798 0.151 0.595 0.857 0.857 O 1.137 Z: 6 3.900 1.528 0.534 0.432 1.000 0.400 O 0.798 168 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 6 E: 8 F: 6 G: 7 H: 10 I: 12 J: 7 K: 8 L: 12 M: 10 N: 10 O: 13 P: 31 Q: 6 CC for partial structure against native data = 15.92 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.299, Contrast = 0.496, Connect. = 0.657 for dens.mod. cycle 1 = 0.299, Contrast = 0.577, Connect. = 0.678 for dens.mod. cycle 2 = 0.299, Contrast = 0.624, Connect. = 0.709 for dens.mod. cycle 3 = 0.299, Contrast = 0.622, Connect. = 0.714 for dens.mod. cycle 4 = 0.299, Contrast = 0.621, Connect. = 0.718 for dens.mod. cycle 5 = 0.299, Contrast = 0.620, Connect. = 0.721 for dens.mod. cycle 6 = 0.299, Contrast = 0.621, Connect. = 0.724 for dens.mod. cycle 7 = 0.299, Contrast = 0.620, Connect. = 0.727 for dens.mod. cycle 8 = 0.299, Contrast = 0.619, Connect. = 0.728 for dens.mod. cycle 9 = 0.299, Contrast = 0.618, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1039 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 287 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 6.798 1.926 -0.023 0.292 0.750 0.438 CB 1.520 B: 6 4.411 1.913 0.393 0.424 0.600 0.400 CB 1.336 C: 8 9.201 1.797 0.570 0.566 0.857 0.714 CB 1.349 6 residues pruned to eliminate duplicates D: 9 12.280 1.819 0.342 0.902 1.000 1.000 CB 1.268 E: 10 2.989 1.803 -0.107 0.272 0.667 0.444 CB 1.202 F: 10 10.628 1.787 0.360 0.852 0.889 0.889 CB 1.212 9 residues pruned to eliminate duplicates G: 7 8.000 1.688 0.793 0.677 1.000 0.667 CB 0.917 H: 15 6.955 1.981 -0.094 0.345 0.786 0.643 CB 1.559 16 residues pruned to eliminate duplicates I: 9 10.245 2.007 0.159 0.491 1.000 0.625 CB 1.571 9 residues pruned to eliminate duplicates J: 6 6.091 1.519 0.440 0.505 1.000 0.400 CA 1.239 K: 7 5.523 1.887 0.267 0.416 0.667 0.500 O 1.545 L: 7 3.405 1.544 0.688 0.195 1.000 0.500 CB 0.767 M: 6 6.904 1.843 0.130 0.792 1.000 0.400 CB 1.148 N: 6 3.601 1.614 0.224 0.446 1.000 0.600 CB 0.861 O: 7 6.283 1.853 0.257 0.608 0.833 0.667 O 1.193 P: 6 6.515 1.795 0.610 0.560 0.800 0.600 CB 1.189 Q: 7 4.804 1.740 0.233 0.453 0.833 0.667 CB 1.152 6 1.959 1.482 0.397 0.345 0.400 0.400 CB 1.251 ? R: 6 2.553 1.725 0.502 0.416 0.600 0.400 CB 0.802 S: 7 6.872 1.904 0.142 0.496 0.833 0.333 CB 1.555 T: 8 8.168 1.884 0.323 0.647 0.857 0.571 CB 1.259 U: 6 3.464 1.596 0.250 0.271 0.800 0.400 CB 1.259 V: 7 5.950 1.755 0.294 0.537 0.833 0.333 O 1.238 4 residues pruned to eliminate duplicates W: 8 3.844 1.880 -0.141 0.310 0.857 0.429 CB 1.295 X: 11 4.694 1.664 0.219 0.406 0.800 0.300 CB 1.010 Y: 6 3.332 1.832 -0.183 0.681 0.800 0.800 CB 1.054 Z: 8 10.050 1.904 0.160 0.869 1.000 1.000 CB 1.256 8 residues pruned to eliminate duplicates Z: 6 3.415 1.631 0.190 0.468 0.800 0.800 N 1.016 Z: 6 3.878 1.683 0.559 0.100 0.800 0.200 CB 1.377 Z: 8 4.753 1.833 0.402 0.314 0.571 0.429 CB 1.502 Z: 6 4.368 1.756 0.418 0.299 0.800 0.400 CB 1.229 Z: 7 3.912 1.962 -0.063 0.420 0.667 0.167 CB 1.417 9 residues pruned to eliminate duplicates Z: 7 3.695 1.324 0.404 0.480 1.000 0.500 N 0.828 Z: 11 3.852 1.651 0.338 0.290 0.600 0.300 N 1.163 Z: 13 3.149 1.570 0.373 0.273 0.667 0.333 CB 0.819 Z: 9 4.817 1.753 0.345 0.383 0.625 0.250 N 1.308 8 residues pruned to eliminate duplicates Z: 7 3.194 1.320 0.479 0.377 0.833 0.667 N 0.913 Z: 7 9.984 1.868 0.178 0.821 1.000 0.500 CB 1.402 Z: 8 3.417 1.617 0.409 0.341 0.571 0.286 CB 1.180 Z: 8 4.508 1.652 0.081 0.674 0.857 0.714 CB 0.948 Z: 6 2.880 1.287 0.306 0.429 1.000 0.400 CB 0.825 Z: 7 4.993 1.371 0.757 0.555 1.000 0.667 CB 0.801 Z: 7 4.946 1.825 0.217 0.270 0.833 0.500 O 1.417 Z: 13 5.113 1.465 0.435 0.330 0.667 0.500 CB 1.269 Z: 8 4.405 1.621 0.272 0.528 0.714 0.571 CB 1.099 Z: 9 4.150 1.692 0.075 0.377 0.750 0.625 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 2.487 1.521 0.063 0.269 0.800 0.300 CB 0.790 Z: 8 4.870 1.676 0.142 0.731 0.857 0.714 CB 0.911 Z: 6 3.328 1.459 0.168 0.684 0.800 0.800 CB 0.922 Z: 16 6.642 1.928 0.199 0.235 0.800 0.533 CB 1.262 16 residues pruned to eliminate duplicates Z: 7 2.082 1.419 0.419 0.089 0.667 0.167 CB 1.075 Z: 8 4.779 1.642 0.449 0.467 0.714 0.429 CB 1.099 Z: 6 3.371 1.642 0.156 0.482 0.800 0.600 CB 1.012 6 residues pruned to eliminate duplicates Z: 7 8.898 1.851 0.444 0.607 0.833 0.500 CB 1.473 9 residues pruned to eliminate duplicates Z: 17 7.296 1.821 0.137 0.314 0.812 0.438 CB 1.332 15 residues pruned to eliminate duplicates Z: 12 5.978 1.680 0.539 0.357 0.545 0.455 N 1.492 Z: 6 2.361 1.469 0.883 0.202 0.600 0.200 CB 0.906 Z: 6 7.633 1.777 0.348 0.711 1.000 1.000 CB 1.176 6 residues pruned to eliminate duplicates Z: 8 6.814 1.596 0.561 0.389 0.857 0.571 CB 1.357 Z: 6 4.523 1.293 0.411 0.601 1.000 0.400 O 1.007 Z: 9 7.803 1.626 0.269 0.445 1.000 0.625 O 1.415 8 1.527 1.452 0.094 0.220 0.429 0.286 N 1.176 ? Z: 7 5.174 1.620 0.259 0.624 0.667 0.333 N 1.383 Z: 11 7.570 1.734 0.407 0.403 0.800 0.400 N 1.357 16 residues pruned to eliminate duplicates Z: 6 4.172 1.654 0.505 0.173 0.800 0.400 CB 1.393 Z: 6 3.435 1.216 0.632 0.739 0.800 0.400 N 0.781 Z: 7 3.732 1.400 0.635 0.381 0.667 0.667 CB 1.133 Z: 6 2.004 1.344 0.018 0.576 1.000 0.600 CB 0.609 Z: 7 4.148 1.398 0.332 0.553 0.833 0.667 O 1.036 Z: 8 3.058 1.457 -0.011 0.386 0.714 0.286 CB 1.266 Z: 9 8.780 1.563 0.428 0.772 0.875 0.750 O 1.250 6 residues pruned to eliminate duplicates Z: 11 3.506 1.581 0.341 0.223 0.700 0.400 CB 1.034 Using tripeptides from previous cycle as seeds Z: 7 4.641 1.465 0.674 0.348 0.833 0.500 O 1.094 Z: 6 6.559 1.689 0.614 0.434 0.800 0.600 CA 1.440 Z: 9 8.889 1.859 0.079 0.707 1.000 0.750 CB 1.298 9 residues pruned to eliminate duplicates Z: 6 14.925 2.159 0.513 0.782 1.000 0.600 CB 1.594 6 residues pruned to eliminate duplicates Z: 6 8.676 2.011 0.646 0.704 0.800 0.800 O 1.217 6 residues pruned to eliminate duplicates Z: 8 7.699 1.922 0.282 0.656 1.000 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 8 9.967 1.758 1.000 0.662 0.714 0.429 O 1.291 8 residues pruned to eliminate duplicates Z: 7 9.187 1.774 0.923 0.807 0.833 0.500 CB 1.010 7 residues pruned to eliminate duplicates Z: 7 2.273 1.553 0.346 0.402 0.333 0.167 CB 1.477 Z: 8 7.762 1.542 0.544 0.657 0.857 0.571 CB 1.242 7 residues pruned to eliminate duplicates Z: 6 4.798 1.531 0.179 0.717 0.800 0.800 CB 1.221 Z: 6 4.736 1.320 0.869 0.253 1.000 0.400 O 1.140 Z: 6 2.626 1.444 0.431 0.171 0.800 0.200 O 1.059 5 residues pruned to eliminate duplicates Z: 9 6.692 1.373 0.792 0.613 0.875 0.500 CB 0.987 Z: 7 3.818 1.591 0.654 0.419 0.500 0.500 CB 1.289 7 residues pruned to eliminate duplicates Z: 10 4.212 1.442 0.801 0.393 0.667 0.222 N 0.907 10 residues pruned to eliminate duplicates Z: 9 6.588 1.575 0.368 0.511 0.875 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 6 2.552 1.492 -0.014 0.327 1.000 0.600 N 0.938 Z: 8 5.404 1.594 0.244 0.525 0.857 0.571 O 1.173 6 residues pruned to eliminate duplicates Z: 6 4.027 1.300 0.862 0.700 0.800 0.400 CB 0.774 4 residues pruned to eliminate duplicates Z: 6 4.010 1.489 0.063 0.472 1.000 0.400 O 1.166 6 residues pruned to eliminate duplicates Z: 7 2.062 1.383 0.016 0.250 0.833 0.500 O 0.958 7 residues pruned to eliminate duplicates Z: 6 2.271 1.623 0.035 0.393 1.000 0.600 CB 0.677 Z: 6 8.141 1.600 1.301 0.768 0.800 0.600 CB 0.975 Z: 6 6.675 1.606 1.167 0.764 0.800 0.800 CB 0.848 6 residues pruned to eliminate duplicates Z: 6 4.888 1.576 1.300 0.687 0.800 0.600 CB 0.635 6 residues pruned to eliminate duplicates Z: 12 4.842 1.696 0.287 0.356 0.727 0.273 CB 1.074 Z: 8 7.911 1.621 0.286 0.705 1.000 0.571 CB 1.190 8 residues pruned to eliminate duplicates Z: 6 6.575 1.667 0.318 0.804 0.800 0.800 O 1.282 6 residues pruned to eliminate duplicates Z: 6 3.697 1.796 0.203 0.349 0.600 0.200 CB 1.501 Z: 8 4.933 1.668 0.363 0.454 0.857 0.714 CB 1.002 5 residues pruned to eliminate duplicates 7 1.644 1.212 0.475 0.511 0.833 0.333 CB 0.446 ? Z: 9 8.135 1.586 0.493 0.708 0.875 0.750 CB 1.149 Z: 7 10.840 1.783 0.352 0.858 1.000 1.000 CB 1.352 9 residues pruned to eliminate duplicates Z: 8 7.921 1.611 0.301 0.711 0.857 0.571 O 1.376 8 residues pruned to eliminate duplicates Z: 7 9.856 1.714 0.299 0.781 1.000 0.667 CB 1.411 7 residues pruned to eliminate duplicates Z: 6 9.022 1.759 0.746 0.741 0.800 0.600 CB 1.324 5 residues pruned to eliminate duplicates Z: 10 10.789 1.796 0.550 0.830 0.889 0.444 O 1.092 15 residues pruned to eliminate duplicates Z: 6 7.742 1.767 0.490 0.865 0.800 0.000 O 1.205 6 residues pruned to eliminate duplicates Z: 9 9.756 1.915 0.324 0.635 0.750 0.125 O 1.599 9 residues pruned to eliminate duplicates Z: 8 7.176 1.680 0.389 0.737 1.000 0.571 O 0.939 8 residues pruned to eliminate duplicates Z: 8 6.120 1.901 0.591 0.573 0.571 0.286 CB 1.248 8 residues pruned to eliminate duplicates Z: 14 6.909 1.576 0.754 0.516 0.615 0.385 CB 1.109 14 residues pruned to eliminate duplicates Z: 6 4.667 1.742 0.784 0.273 0.600 0.200 CB 1.449 6 residues pruned to eliminate duplicates Z: 6 6.613 1.956 0.527 0.631 0.600 0.200 CB 1.459 Z: 7 5.827 1.690 0.788 0.783 0.667 0.333 CB 0.921 5 residues pruned to eliminate duplicates Z: 8 10.856 1.723 0.831 0.742 0.857 0.429 CB 1.222 15 residues pruned to eliminate duplicates 6 1.850 1.753 0.200 0.653 0.600 0.000 CB 0.569 ? Z: 7 6.205 1.791 0.630 0.605 0.667 0.500 CB 1.178 7 residues pruned to eliminate duplicates Z: 11 6.008 1.621 0.352 0.649 0.700 0.300 CB 1.078 11 residues pruned to eliminate duplicates Z: 12 7.287 1.826 0.182 0.556 0.818 0.273 CB 1.178 8 residues pruned to eliminate duplicates Z: 13 7.141 1.762 0.453 0.511 0.750 0.333 CB 1.062 13 residues pruned to eliminate duplicates Z: 9 6.831 1.799 0.349 0.520 0.875 0.250 CB 1.115 9 residues pruned to eliminate duplicates Z: 8 3.769 1.401 0.373 0.386 0.714 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 7 3.940 1.508 0.812 0.441 0.667 0.333 N 0.938 7 residues pruned to eliminate duplicates Z: 12 7.671 1.980 0.162 0.336 0.818 0.455 CB 1.470 13 residues pruned to eliminate duplicates Z: 7 2.817 1.761 0.270 0.249 0.500 0.333 N 1.374 7 residues pruned to eliminate duplicates Z: 16 4.960 2.004 -0.075 0.321 0.600 0.400 CB 1.403 16 residues pruned to eliminate duplicates Z: 15 5.963 2.056 0.031 0.375 0.643 0.500 CB 1.338 15 residues pruned to eliminate duplicates Z: 14 7.353 2.061 -0.085 0.383 0.846 0.462 CB 1.447 14 residues pruned to eliminate duplicates Z: 22 9.035 1.955 0.303 0.245 0.667 0.476 CB 1.557 30 residues pruned to eliminate duplicates Z: 8 10.599 2.056 0.514 0.728 0.857 0.714 CB 1.223 15 residues pruned to eliminate duplicates Z: 8 8.367 1.762 0.617 0.612 0.714 0.286 N 1.397 Z: 7 11.922 1.956 0.509 0.754 0.833 0.333 CB 1.579 15 residues pruned to eliminate duplicates Z: 15 8.412 2.112 0.130 0.430 0.714 0.643 CB 1.417 16 residues pruned to eliminate duplicates Z: 6 7.519 2.009 0.338 0.546 0.800 0.600 CB 1.495 Z: 14 13.325 1.941 0.365 0.643 0.846 0.615 O 1.442 14 residues pruned to eliminate duplicates Z: 9 8.179 1.812 0.319 0.497 0.875 0.250 N 1.386 9 residues pruned to eliminate duplicates Z: 28 14.125 1.936 0.263 0.432 0.852 0.481 CB 1.400 22 residues pruned to eliminate duplicates Z: 11 7.712 1.682 0.355 0.602 0.700 0.500 O 1.387 11 residues pruned to eliminate duplicates Z: 13 8.824 2.041 0.202 0.387 0.750 0.417 CB 1.560 13 residues pruned to eliminate duplicates Z: 13 15.156 2.016 0.657 0.546 0.750 0.417 CB 1.670 13 residues pruned to eliminate duplicates Z: 25 11.390 1.941 0.212 0.407 0.750 0.500 CB 1.453 25 residues pruned to eliminate duplicates Z: 32 10.858 1.844 0.340 0.373 0.677 0.355 CB 1.335 28 residues pruned to eliminate duplicates 6 1.323 1.002 0.856 0.391 0.600 0.600 CB 0.595 ? Z: 7 3.067 1.404 -0.117 0.604 1.000 0.500 CB 0.915 7 residues pruned to eliminate duplicates Z: 8 3.786 1.558 0.077 0.432 0.714 0.286 CB 1.281 8 residues pruned to eliminate duplicates Z: 9 8.568 1.664 0.363 0.705 1.000 0.750 CB 1.109 Z: 6 11.713 1.890 0.603 0.778 1.000 1.000 CB 1.353 7 residues pruned to eliminate duplicates 163 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 7 D: 6 E: 8 F: 6 G: 9 H: 8 I: 8 J: 6 K: 8 L: 9 M: 8 N: 10 O: 12 P: 32 Q: 8 CC for partial structure against native data = 17.35 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.299, Contrast = 0.507, Connect. = 0.663 for dens.mod. cycle 1 = 0.299, Contrast = 0.590, Connect. = 0.687 for dens.mod. cycle 2 = 0.299, Contrast = 0.632, Connect. = 0.716 for dens.mod. cycle 3 = 0.299, Contrast = 0.626, Connect. = 0.718 for dens.mod. cycle 4 = 0.299, Contrast = 0.623, Connect. = 0.722 for dens.mod. cycle 5 = 0.299, Contrast = 0.620, Connect. = 0.724 for dens.mod. cycle 6 = 0.299, Contrast = 0.619, Connect. = 0.726 for dens.mod. cycle 7 = 0.299, Contrast = 0.618, Connect. = 0.728 for dens.mod. cycle 8 = 0.299, Contrast = 0.615, Connect. = 0.730 for dens.mod. cycle 9 = 0.299, Contrast = 0.615, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1081 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 303 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 7.780 1.604 0.140 0.557 0.917 0.583 CB 1.267 B: 14 4.932 1.665 0.141 0.383 0.615 0.462 CB 1.324 14 residues pruned to eliminate duplicates C: 9 6.806 1.826 0.373 0.413 0.625 0.625 CB 1.682 D: 8 6.335 1.717 0.477 0.221 1.000 0.571 CB 1.311 E: 6 2.709 1.834 0.228 0.291 0.800 0.800 CB 0.850 F: 15 5.890 1.828 0.055 0.352 0.714 0.500 N 1.341 G: 6 9.434 1.788 0.284 0.816 1.000 0.800 CB 1.397 H: 7 6.150 1.909 0.192 0.652 0.833 0.500 CB 1.150 I: 6 4.630 1.385 0.273 0.736 0.800 0.600 O 1.188 J: 8 4.287 1.539 0.276 0.486 0.714 0.571 CB 1.171 K: 12 5.966 1.739 0.192 0.476 0.909 0.727 CB 0.978 L: 6 3.534 1.754 -0.007 0.426 0.800 0.400 CB 1.225 6 residues pruned to eliminate duplicates M: 6 7.132 1.768 -0.016 0.774 1.000 0.600 CB 1.439 N: 6 6.073 1.795 0.551 0.490 0.800 0.800 CB 1.233 O: 7 3.281 1.621 0.098 0.541 0.833 0.667 CB 0.868 P: 10 5.006 1.674 0.477 0.365 0.556 0.333 O 1.405 Q: 6 4.837 1.516 0.686 0.469 1.000 0.800 CB 0.874 R: 7 5.233 1.444 0.411 0.634 0.833 0.667 O 1.110 S: 9 3.695 1.680 0.460 0.403 0.500 0.375 O 1.180 6 residues pruned to eliminate duplicates T: 7 6.151 1.582 0.324 0.508 0.833 0.667 CB 1.427 U: 11 4.484 1.554 0.307 0.501 0.700 0.400 CB 0.996 V: 7 3.933 1.464 0.452 0.355 0.667 0.333 C 1.325 W: 9 5.944 1.505 0.220 0.755 0.750 0.625 O 1.217 X: 10 5.114 1.611 0.501 0.469 0.889 0.444 CB 0.818 Y: 8 7.446 1.742 0.312 0.400 0.857 0.286 O 1.597 Z: 8 3.970 1.604 0.263 0.328 0.714 0.429 O 1.253 Z: 7 5.787 1.978 -0.065 0.577 0.833 0.667 O 1.424 7 residues pruned to eliminate duplicates Z: 6 4.633 1.789 0.643 0.413 0.600 0.600 O 1.287 Z: 8 2.491 1.836 0.167 0.467 0.714 0.286 CB 0.636 Z: 7 4.100 1.272 0.345 0.674 1.000 0.500 CB 0.833 Z: 7 3.078 1.527 0.484 0.403 0.667 0.500 CB 0.921 6 1.502 1.236 0.192 0.514 0.600 0.600 N 0.750 ? Z: 6 2.376 1.656 0.048 0.494 0.800 0.600 CB 0.770 Z: 6 5.688 1.675 0.528 0.744 0.800 0.800 CB 0.999 5 residues pruned to eliminate duplicates Z: 6 2.225 1.416 -0.085 0.456 0.800 0.600 CB 1.004 Z: 8 3.323 1.400 0.289 0.380 0.714 0.571 CB 1.106 Z: 6 7.458 1.729 0.482 0.660 0.800 0.800 CB 1.402 Z: 8 5.855 1.847 0.083 0.534 0.857 0.571 CB 1.248 8 residues pruned to eliminate duplicates Z: 12 7.583 1.701 0.462 0.373 0.818 0.455 CB 1.288 10 residues pruned to eliminate duplicates Z: 7 2.803 1.476 0.447 0.286 0.667 0.333 CB 1.022 6 1.849 1.356 0.144 0.472 0.600 0.400 CB 0.913 ? Z: 9 3.053 1.464 0.117 0.206 0.750 0.250 O 1.246 Z: 7 5.568 1.491 0.617 0.432 0.833 0.500 O 1.214 Z: 13 5.102 1.460 0.568 0.459 0.667 0.667 CB 1.006 Z: 9 3.694 1.690 0.325 0.322 0.500 0.250 O 1.419 Z: 6 3.578 1.581 -0.147 0.636 0.800 0.800 O 1.304 Z: 7 4.793 1.805 0.369 0.305 0.667 0.333 CB 1.476 Z: 14 9.030 1.900 0.529 0.336 0.692 0.385 CB 1.490 7 residues pruned to eliminate duplicates Z: 14 2.997 1.414 0.158 0.239 0.769 0.231 CB 0.894 9 residues pruned to eliminate duplicates 6 1.426 1.325 -0.065 0.415 0.800 0.400 CB 0.703 ? Z: 6 3.790 1.328 0.620 0.486 0.800 0.600 N 0.999 Z: 8 6.426 1.852 -0.021 0.625 0.857 0.571 CB 1.389 8 residues pruned to eliminate duplicates Z: 6 3.497 1.460 0.382 0.409 0.800 0.600 CB 1.066 Z: 8 2.116 1.269 0.028 0.309 0.857 0.571 CB 0.884 Z: 6 2.784 1.447 0.469 0.276 0.600 0.600 N 1.257 Z: 6 4.618 1.649 0.170 0.407 1.000 0.800 CB 1.180 Z: 7 3.551 1.331 0.236 0.540 0.833 0.667 CB 1.017 Z: 9 7.459 1.626 0.899 0.414 0.750 0.250 CB 1.246 Z: 7 3.082 1.320 0.175 0.464 0.833 0.500 CB 1.010 6 1.825 1.317 0.503 0.348 0.800 0.800 CB 0.608 ? Z: 6 2.805 1.338 0.280 0.298 0.800 0.400 N 1.147 Z: 6 12.366 1.840 0.606 0.674 1.000 0.600 N 1.595 Z: 16 5.248 1.907 0.204 0.442 0.600 0.333 CB 1.045 16 residues pruned to eliminate duplicates Z: 6 5.972 1.953 0.387 0.512 0.600 0.600 N 1.624 Z: 6 2.901 1.311 0.342 0.448 0.800 0.600 O 0.971 6 1.893 1.641 0.371 0.234 0.600 0.400 CB 0.854 ? Z: 9 6.250 1.570 0.691 0.272 0.750 0.375 N 1.437 Z: 14 9.037 1.678 0.292 0.456 0.846 0.538 CB 1.430 11 residues pruned to eliminate duplicates Z: 11 3.408 1.380 0.506 0.207 0.600 0.300 O 1.221 Z: 10 4.545 1.605 0.607 0.269 0.778 0.667 N 0.982 7 1.472 1.322 0.251 0.439 0.667 0.333 CB 0.581 ? Z: 9 3.062 1.257 0.696 0.079 0.875 0.500 O 1.002 Using tripeptides from previous cycle as seeds Z: 9 3.280 1.482 0.051 0.493 0.750 0.500 CB 1.000 9 residues pruned to eliminate duplicates Z: 10 7.928 1.739 0.313 0.479 0.889 0.556 CB 1.330 10 residues pruned to eliminate duplicates Z: 12 5.452 1.682 0.251 0.400 0.636 0.455 N 1.365 12 residues pruned to eliminate duplicates Z: 8 12.980 2.055 0.254 0.737 1.000 0.286 CB 1.539 Z: 10 7.912 1.915 0.084 0.692 0.778 0.667 CB 1.370 9 residues pruned to eliminate duplicates Z: 8 10.829 2.013 0.231 0.784 0.857 0.714 O 1.500 9 residues pruned to eliminate duplicates Z: 6 13.741 2.242 0.271 0.822 1.000 0.800 O 1.631 6 residues pruned to eliminate duplicates Z: 11 8.491 1.925 0.114 0.598 0.900 0.800 CB 1.267 9 residues pruned to eliminate duplicates Z: 9 13.806 1.932 0.345 0.904 1.000 0.875 CB 1.338 14 residues pruned to eliminate duplicates Z: 10 11.990 1.753 0.570 0.895 1.000 1.000 CB 1.041 12 residues pruned to eliminate duplicates Z: 8 16.628 1.976 0.582 0.868 1.000 0.857 O 1.469 8 residues pruned to eliminate duplicates Z: 6 6.661 1.775 0.311 0.663 0.800 0.000 CB 1.376 6 residues pruned to eliminate duplicates Z: 6 6.333 1.738 0.354 0.647 0.800 0.800 O 1.312 6 residues pruned to eliminate duplicates Z: 10 4.827 1.560 0.217 0.376 0.778 0.444 O 1.245 Z: 7 4.405 1.569 0.403 0.400 0.667 0.500 CB 1.361 Z: 8 5.176 1.420 0.216 0.469 1.000 0.286 CB 1.168 6 residues pruned to eliminate duplicates Z: 7 3.949 1.648 0.078 0.424 0.833 0.500 CB 1.180 6 residues pruned to eliminate duplicates Z: 7 5.122 1.150 0.584 0.848 1.000 0.500 CB 0.851 6 residues pruned to eliminate duplicates Z: 8 6.550 1.118 0.804 0.847 1.000 0.857 O 0.911 10 residues pruned to eliminate duplicates Z: 6 3.053 1.117 0.360 0.730 0.800 0.400 O 0.913 Z: 8 3.864 1.203 0.423 0.629 0.857 0.571 CB 0.881 4 residues pruned to eliminate duplicates Z: 7 3.504 1.154 0.407 0.598 0.833 0.667 CA 0.963 7 residues pruned to eliminate duplicates 6 1.590 1.619 -0.176 0.165 0.600 0.400 CB 1.337 ? Z: 10 4.024 1.611 0.690 0.247 0.778 0.222 CB 0.849 Z: 6 7.787 1.579 1.044 0.831 0.800 0.600 CB 1.013 10 residues pruned to eliminate duplicates Z: 7 6.001 1.465 1.044 0.603 0.833 0.833 CB 0.890 7 residues pruned to eliminate duplicates Z: 7 4.796 1.636 0.030 0.728 0.833 0.667 CB 1.135 Z: 6 3.609 1.550 0.112 0.647 0.800 0.800 O 1.020 6 residues pruned to eliminate duplicates Z: 6 4.767 1.636 0.236 0.662 0.800 0.400 CB 1.133 6 residues pruned to eliminate duplicates 6 1.841 1.635 0.449 0.228 0.600 0.000 O 0.796 ? Z: 6 6.149 1.836 0.580 0.444 0.800 0.800 O 1.256 6 residues pruned to eliminate duplicates Z: 6 8.899 1.695 0.656 0.713 1.000 0.800 O 1.169 5 residues pruned to eliminate duplicates Z: 9 8.205 1.461 0.584 0.847 1.000 0.750 CB 0.931 7 residues pruned to eliminate duplicates Z: 7 11.678 1.862 0.262 0.808 1.000 0.833 O 1.551 Z: 7 10.322 1.851 0.210 0.824 1.000 0.833 CB 1.421 7 residues pruned to eliminate duplicates Z: 6 8.332 1.893 0.071 0.826 1.000 0.600 CB 1.387 6 residues pruned to eliminate duplicates Z: 7 6.974 1.748 0.760 0.671 0.667 0.500 N 1.185 Z: 12 9.422 1.742 0.493 0.727 0.818 0.455 CB 1.088 14 residues pruned to eliminate duplicates Z: 12 11.393 1.696 0.707 0.839 0.909 0.545 CB 0.975 12 residues pruned to eliminate duplicates Z: 12 8.776 1.748 0.460 0.745 0.818 0.455 CB 1.017 12 residues pruned to eliminate duplicates Z: 9 8.005 2.050 0.380 0.664 0.625 0.375 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 9.963 2.020 0.620 0.698 0.714 0.571 CB 1.345 8 residues pruned to eliminate duplicates Z: 9 10.315 1.993 0.359 0.791 0.750 0.500 O 1.391 11 residues pruned to eliminate duplicates Z: 6 8.668 1.964 0.264 0.860 1.000 0.600 CB 1.148 6 residues pruned to eliminate duplicates Z: 11 4.606 1.591 0.545 0.260 0.600 0.100 CB 1.300 11 residues pruned to eliminate duplicates Z: 14 8.111 1.581 0.386 0.448 0.923 0.231 N 1.172 9 residues pruned to eliminate duplicates Z: 7 7.066 1.730 0.588 0.789 0.833 0.500 CB 0.978 7 residues pruned to eliminate duplicates Z: 6 5.867 1.859 0.462 0.576 1.000 0.600 CB 0.897 6 residues pruned to eliminate duplicates Z: 11 7.219 1.822 0.500 0.525 0.700 0.300 CB 1.165 11 residues pruned to eliminate duplicates Z: 6 2.818 1.654 -0.019 0.657 0.600 0.200 O 1.119 6 residues pruned to eliminate duplicates Z: 10 8.921 1.795 0.215 0.654 0.889 0.333 CB 1.329 10 residues pruned to eliminate duplicates Z: 10 5.556 1.713 0.460 0.491 0.667 0.222 N 1.121 Z: 6 4.599 1.564 0.196 0.683 0.800 0.400 N 1.162 6 residues pruned to eliminate duplicates Z: 15 4.639 1.634 0.081 0.320 0.786 0.286 CB 1.089 9 residues pruned to eliminate duplicates Z: 8 4.093 1.492 0.216 0.386 0.857 0.429 N 1.122 8 residues pruned to eliminate duplicates Z: 6 7.021 1.492 0.798 0.476 1.000 0.800 O 1.200 10 residues pruned to eliminate duplicates Z: 6 4.822 2.093 0.194 0.433 0.600 0.400 O 1.542 12 residues pruned to eliminate duplicates Z: 6 5.751 2.089 0.368 0.405 0.600 0.200 O 1.658 6 residues pruned to eliminate duplicates Z: 7 6.751 1.745 0.624 0.813 0.500 0.167 CB 1.482 7 residues pruned to eliminate duplicates Z: 11 12.915 2.121 0.208 0.555 0.900 0.500 O 1.680 13 residues pruned to eliminate duplicates Z: 7 11.339 2.076 0.205 0.647 1.000 0.500 CB 1.613 6 residues pruned to eliminate duplicates Z: 12 9.405 2.004 0.351 0.550 0.636 0.182 CB 1.568 12 residues pruned to eliminate duplicates Z: 14 10.834 1.954 0.404 0.412 0.846 0.385 CB 1.419 14 residues pruned to eliminate duplicates Z: 14 9.974 1.874 0.380 0.363 0.769 0.231 CB 1.612 14 residues pruned to eliminate duplicates Z: 14 11.677 2.002 0.372 0.395 0.846 0.462 CB 1.557 11 residues pruned to eliminate duplicates Z: 10 8.963 1.534 0.789 0.651 0.889 0.444 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 7.579 1.877 0.626 0.647 0.800 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 12 12.465 1.992 0.517 0.514 0.818 0.364 CB 1.499 12 residues pruned to eliminate duplicates Z: 8 7.853 1.879 0.427 0.655 0.714 0.571 CB 1.341 8 residues pruned to eliminate duplicates Z: 11 4.836 1.686 0.214 0.274 0.700 0.200 CB 1.379 Z: 7 8.375 1.838 0.325 0.880 1.000 1.000 CB 1.017 Z: 9 8.351 1.677 0.251 0.869 1.000 1.000 CB 1.028 8 residues pruned to eliminate duplicates Z: 6 8.901 1.836 0.373 0.888 1.000 1.000 CB 1.138 6 residues pruned to eliminate duplicates Z: 6 10.748 1.825 0.638 0.798 1.000 0.800 CB 1.240 6 residues pruned to eliminate duplicates Z: 8 8.726 1.575 0.437 0.812 1.000 1.000 O 1.111 9 residues pruned to eliminate duplicates Z: 8 7.953 1.564 0.299 0.850 1.000 1.000 CB 1.096 8 residues pruned to eliminate duplicates 173 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 10 D: 16 E: 9 F: 6 G: 9 H: 8 I: 10 J: 6 K: 7 L: 9 M: 7 N: 10 O: 14 P: 11 Q: 18 R: 7 CC for partial structure against native data = 16.76 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.299, Contrast = 0.508, Connect. = 0.659 for dens.mod. cycle 1 = 0.299, Contrast = 0.588, Connect. = 0.679 for dens.mod. cycle 2 = 0.299, Contrast = 0.628, Connect. = 0.708 for dens.mod. cycle 3 = 0.299, Contrast = 0.621, Connect. = 0.712 for dens.mod. cycle 4 = 0.299, Contrast = 0.619, Connect. = 0.716 for dens.mod. cycle 5 = 0.299, Contrast = 0.616, Connect. = 0.719 for dens.mod. cycle 6 = 0.299, Contrast = 0.614, Connect. = 0.722 for dens.mod. cycle 7 = 0.299, Contrast = 0.611, Connect. = 0.725 for dens.mod. cycle 8 = 0.299, Contrast = 0.611, Connect. = 0.726 for dens.mod. cycle 9 = 0.299, Contrast = 0.609, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1052 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 7.278 1.620 0.104 0.421 0.867 0.467 CB 1.317 B: 7 6.503 1.955 0.302 0.533 0.667 0.667 CB 1.515 7 residues pruned to eliminate duplicates C: 9 7.917 1.724 0.158 0.770 0.750 0.625 O 1.472 D: 6 7.457 1.931 0.887 0.659 0.600 0.400 CB 1.316 E: 7 6.394 1.661 0.622 0.770 1.000 0.833 CB 0.763 F: 7 7.689 1.838 0.322 0.807 0.833 0.833 CB 1.186 G: 7 5.797 2.001 -0.036 0.375 1.000 0.833 CB 1.402 H: 7 8.619 1.893 0.206 0.758 1.000 0.667 CB 1.226 13 residues pruned to eliminate duplicates I: 6 2.524 1.455 0.389 0.396 0.600 0.600 CB 1.039 J: 6 4.892 1.631 0.583 0.443 0.800 0.400 N 1.124 K: 6 3.208 1.651 0.183 0.608 0.600 0.400 CB 1.104 L: 6 8.012 1.900 -0.046 0.764 1.000 0.800 O 1.563 M: 11 9.434 1.916 0.193 0.424 0.900 0.300 N 1.571 9 residues pruned to eliminate duplicates N: 6 5.252 1.725 0.137 0.280 1.000 0.600 N 1.534 O: 7 2.856 1.559 0.200 0.271 0.667 0.333 N 1.213 P: 7 6.856 1.922 0.253 0.399 1.000 0.500 CB 1.293 Q: 8 5.922 1.806 0.244 0.340 0.857 0.571 CB 1.383 6 residues pruned to eliminate duplicates R: 6 7.930 1.928 0.137 0.656 1.000 0.800 CB 1.399 S: 8 4.294 1.722 0.264 0.372 0.714 0.571 CB 1.197 T: 7 7.689 1.815 0.227 0.702 0.833 0.667 CB 1.407 U: 7 8.210 2.034 0.472 0.278 0.833 0.333 CB 1.726 V: 7 5.144 1.739 0.267 0.442 0.667 0.333 CB 1.517 W: 6 3.665 1.510 0.672 0.318 0.800 0.600 CB 0.992 X: 8 3.990 1.939 0.064 0.385 0.571 0.571 CB 1.445 Y: 7 6.579 2.003 0.272 0.566 0.667 0.500 CB 1.484 Z: 8 7.734 1.736 0.514 0.658 0.714 0.714 CB 1.344 Z: 7 3.735 1.548 0.374 0.301 0.667 0.333 O 1.343 6 0.908 1.286 -0.018 0.322 0.600 0.600 CB 0.651 ? Z: 6 3.205 1.244 0.168 0.578 1.000 0.800 CB 0.914 Z: 6 7.507 1.810 0.125 0.726 1.000 0.600 CB 1.344 Z: 7 7.449 1.616 0.300 0.644 1.000 0.667 CB 1.266 Z: 7 8.204 1.790 0.589 0.539 0.833 0.833 CB 1.361 Z: 9 3.630 1.560 0.449 0.263 0.875 0.625 CB 0.850 Z: 7 4.789 1.633 0.444 0.469 0.833 0.500 CB 1.027 Z: 12 5.365 1.494 0.658 0.387 0.636 0.455 CB 1.157 Z: 10 5.436 1.772 0.202 0.422 0.667 0.333 N 1.383 Z: 8 5.475 1.526 0.642 0.398 0.714 0.429 CB 1.288 Z: 8 5.354 1.847 0.406 0.348 0.571 0.286 CB 1.608 Z: 7 4.528 1.554 0.104 0.795 0.833 0.500 N 0.999 6 0.919 1.730 -0.013 0.390 0.400 0.400 CB 0.676 ? Z: 8 3.429 1.669 0.019 0.589 0.714 0.286 CB 0.980 Z: 7 2.246 1.100 0.588 0.382 0.667 0.500 CB 0.893 7 residues pruned to eliminate duplicates Z: 9 5.656 1.655 0.632 0.578 0.625 0.500 CB 1.099 6 1.980 1.592 0.184 0.297 0.600 0.400 CB 0.982 ? Z: 8 7.347 1.722 0.309 0.467 1.000 0.857 CB 1.274 6 residues pruned to eliminate duplicates Z: 8 3.368 1.503 0.495 0.208 0.714 0.714 CB 1.119 Z: 6 3.034 1.347 0.143 0.528 0.800 0.600 O 1.072 Z: 7 2.929 1.796 -0.143 0.552 0.833 0.500 CB 0.886 7 residues pruned to eliminate duplicates Z: 6 5.259 1.843 0.035 0.459 1.000 0.400 O 1.286 Z: 12 6.066 1.706 0.210 0.530 0.909 0.545 CB 0.947 Z: 12 7.814 1.982 0.010 0.503 0.818 0.545 CB 1.435 31 residues pruned to eliminate duplicates Z: 9 6.019 1.249 0.607 0.631 1.000 0.625 O 0.937 Z: 6 2.120 1.568 0.498 0.292 0.400 0.400 CB 1.274 Z: 6 9.723 1.996 0.344 0.546 1.000 0.600 CB 1.550 6 residues pruned to eliminate duplicates Z: 6 3.384 1.538 0.007 0.417 0.800 0.400 O 1.332 Z: 9 3.609 1.607 0.580 0.228 0.500 0.250 N 1.380 Z: 6 2.570 1.571 0.349 0.212 0.600 0.200 O 1.270 Z: 14 4.860 1.569 0.250 0.298 0.769 0.308 CB 1.119 Z: 6 7.507 1.864 0.462 0.402 0.800 0.600 N 1.707 Z: 8 6.087 1.680 0.275 0.642 1.000 0.571 CB 0.940 Z: 7 2.123 1.520 0.071 0.302 0.667 0.333 CB 0.996 6 1.851 1.295 0.360 0.382 0.800 0.400 CB 0.666 ? Z: 7 4.419 1.537 0.172 0.792 1.000 0.833 CB 0.775 6 1.556 1.336 -0.168 0.450 0.600 0.200 N 1.098 ? Z: 12 3.801 1.542 0.603 0.155 0.545 0.364 CB 1.298 Z: 7 2.890 1.414 0.415 0.377 0.667 0.500 CB 1.008 Z: 6 4.372 1.498 0.662 0.481 0.800 0.400 N 1.001 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.355 1.379 0.402 0.684 0.800 0.600 CB 1.064 Z: 6 7.588 1.491 0.565 0.790 1.000 0.800 CB 1.128 6 residues pruned to eliminate duplicates Z: 6 2.379 1.524 0.276 0.178 0.600 0.400 CB 1.344 Z: 6 2.137 1.278 0.374 0.390 0.600 0.400 O 1.019 6 residues pruned to eliminate duplicates Z: 8 2.941 1.534 0.366 0.243 0.714 0.571 CB 1.000 7 residues pruned to eliminate duplicates 6 1.810 1.410 0.362 0.293 0.600 0.600 CB 0.887 ? Z: 6 5.638 1.525 0.549 0.533 1.000 0.600 O 1.033 Z: 7 15.199 2.011 0.594 0.787 1.000 0.500 CB 1.504 15 residues pruned to eliminate duplicates Z: 7 12.787 2.093 0.507 0.814 0.833 0.667 CB 1.511 8 residues pruned to eliminate duplicates Z: 7 10.815 2.094 0.442 0.719 0.833 0.667 CB 1.439 7 residues pruned to eliminate duplicates Z: 7 14.463 2.057 0.500 0.814 1.000 0.833 CB 1.456 7 residues pruned to eliminate duplicates Z: 7 15.713 1.828 0.886 0.865 1.000 1.000 O 1.363 6 residues pruned to eliminate duplicates Z: 7 16.329 1.828 1.051 0.856 1.000 0.833 O 1.311 7 residues pruned to eliminate duplicates Z: 10 2.288 1.686 0.050 0.193 0.556 0.222 CB 1.118 Z: 6 5.082 1.717 0.522 0.634 0.600 0.000 CB 1.279 7 residues pruned to eliminate duplicates Z: 7 4.438 1.369 0.661 0.416 0.833 0.667 CB 1.044 Z: 7 3.136 1.563 0.607 0.289 0.500 0.500 O 1.291 7 residues pruned to eliminate duplicates Z: 7 4.094 1.591 0.303 0.241 0.833 0.000 N 1.306 Z: 6 4.631 1.279 0.513 0.766 1.000 0.600 CB 0.846 Z: 7 6.685 1.314 0.596 0.772 1.000 0.500 CB 1.023 6 residues pruned to eliminate duplicates Z: 6 2.915 1.282 0.382 0.443 0.800 0.000 O 0.975 6 residues pruned to eliminate duplicates Z: 10 3.204 1.483 0.448 0.156 0.778 0.333 N 0.975 Z: 6 5.295 1.674 -0.067 0.566 1.000 0.400 CB 1.422 Z: 6 4.339 1.615 -0.039 0.543 1.000 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 11 4.822 1.561 0.084 0.256 0.900 0.300 N 1.325 6 residues pruned to eliminate duplicates Z: 8 3.955 1.550 0.212 0.486 0.714 0.429 CB 1.131 10 residues pruned to eliminate duplicates Z: 9 3.501 1.499 0.287 0.480 0.625 0.250 N 1.047 9 residues pruned to eliminate duplicates Z: 6 4.386 1.672 0.584 0.366 0.600 0.400 O 1.425 Z: 7 7.172 1.648 0.066 0.855 1.000 0.833 O 1.230 Z: 8 9.822 1.598 0.448 0.739 1.000 0.857 N 1.295 7 residues pruned to eliminate duplicates Z: 6 8.891 1.775 0.322 0.804 1.000 1.000 O 1.299 6 residues pruned to eliminate duplicates Z: 7 6.522 1.778 0.300 0.663 0.833 0.667 O 1.189 7 residues pruned to eliminate duplicates Z: 8 6.570 1.580 0.315 0.692 0.857 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 10 7.676 1.692 0.367 0.468 0.889 0.667 N 1.286 10 residues pruned to eliminate duplicates Z: 6 4.980 1.687 0.024 0.602 1.000 1.000 O 1.169 6 residues pruned to eliminate duplicates Z: 6 6.594 1.735 0.186 0.766 1.000 0.600 O 1.132 5 residues pruned to eliminate duplicates Z: 7 5.604 1.756 0.007 0.778 0.833 0.333 O 1.215 7 residues pruned to eliminate duplicates Z: 21 7.183 1.507 0.533 0.381 0.650 0.200 N 1.214 13 residues pruned to eliminate duplicates Z: 7 5.948 1.882 0.463 0.797 0.667 0.667 CB 1.020 Z: 7 4.770 1.765 0.120 0.781 0.667 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 9 8.668 1.799 0.444 0.644 0.875 0.500 CB 1.178 16 residues pruned to eliminate duplicates Z: 6 4.880 1.695 0.300 0.758 0.800 0.800 CB 0.984 Z: 9 6.989 1.728 0.825 0.679 0.750 0.375 CB 0.887 15 residues pruned to eliminate duplicates Z: 12 5.043 1.655 0.274 0.327 0.727 0.455 CB 1.198 Z: 7 6.548 1.622 0.378 0.677 0.833 0.667 CB 1.219 16 residues pruned to eliminate duplicates Z: 7 6.926 1.534 0.570 0.674 0.833 0.500 CB 1.200 7 residues pruned to eliminate duplicates Z: 17 6.790 1.699 0.321 0.372 0.688 0.250 CB 1.261 17 residues pruned to eliminate duplicates Z: 14 7.530 1.835 0.192 0.419 0.692 0.308 CB 1.501 11 residues pruned to eliminate duplicates Z: 8 3.953 1.661 0.419 0.519 0.571 0.286 CB 1.089 8 residues pruned to eliminate duplicates Z: 13 8.461 1.733 0.086 0.552 0.833 0.333 CB 1.481 24 residues pruned to eliminate duplicates Z: 11 9.141 1.711 0.437 0.617 0.800 0.400 CB 1.316 11 residues pruned to eliminate duplicates Z: 9 6.594 1.822 0.048 0.504 0.875 0.125 CB 1.390 8 residues pruned to eliminate duplicates Z: 6 2.139 1.622 0.030 0.559 0.800 0.400 CB 0.676 6 residues pruned to eliminate duplicates Z: 19 7.783 1.736 0.399 0.367 0.778 0.222 CB 1.121 19 residues pruned to eliminate duplicates Z: 8 3.801 1.607 0.172 0.266 0.714 0.286 N 1.395 8 residues pruned to eliminate duplicates Z: 8 5.652 1.451 0.545 0.562 0.714 0.429 N 1.256 10 residues pruned to eliminate duplicates Z: 6 14.188 2.075 0.869 0.829 0.800 0.600 O 1.539 Z: 6 8.327 2.033 0.339 0.673 0.800 0.400 CB 1.458 6 residues pruned to eliminate duplicates Z: 14 12.461 2.120 0.012 0.518 0.923 0.462 CB 1.714 19 residues pruned to eliminate duplicates Z: 6 8.533 2.029 0.573 0.593 0.800 0.400 O 1.367 6 residues pruned to eliminate duplicates Z: 17 12.623 1.936 0.458 0.451 0.812 0.312 CB 1.447 20 residues pruned to eliminate duplicates Z: 16 14.542 1.936 0.382 0.604 0.867 0.600 CB 1.466 17 residues pruned to eliminate duplicates Z: 9 8.548 1.976 0.123 0.636 0.750 0.500 CB 1.599 9 residues pruned to eliminate duplicates Z: 9 7.180 1.755 0.067 0.738 0.875 0.375 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 9.343 1.810 0.244 0.750 0.875 0.625 CB 1.341 9 residues pruned to eliminate duplicates Z: 11 14.734 2.167 0.393 0.543 0.900 0.200 CB 1.645 12 residues pruned to eliminate duplicates Z: 6 10.328 1.927 0.355 0.754 1.000 0.800 CB 1.410 5 residues pruned to eliminate duplicates Z: 6 10.884 1.992 0.300 0.748 1.000 0.400 CB 1.506 6 residues pruned to eliminate duplicates Z: 6 6.661 1.988 0.211 0.597 0.800 0.400 CB 1.410 6 residues pruned to eliminate duplicates Z: 9 10.183 1.670 0.757 0.660 1.000 0.625 N 1.058 6 residues pruned to eliminate duplicates Z: 8 11.533 1.963 0.346 0.754 1.000 0.714 CB 1.316 10 residues pruned to eliminate duplicates Z: 9 11.215 1.669 0.667 0.766 1.000 0.750 CB 1.125 7 residues pruned to eliminate duplicates Z: 8 11.368 1.850 0.281 0.740 1.000 0.571 CB 1.463 Z: 9 9.312 1.663 0.360 0.703 1.000 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 10 8.610 1.517 0.447 0.726 1.000 0.556 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 5.452 1.832 0.460 0.602 0.600 0.600 CB 1.379 6 residues pruned to eliminate duplicates Z: 15 6.244 1.644 0.662 0.407 0.571 0.286 N 1.179 15 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 7 D: 7 E: 6 F: 8 G: 7 H: 7 I: 7 J: 6 K: 8 L: 8 M: 7 N: 17 O: 8 P: 19 Q: 8 R: 7 CC for partial structure against native data = 17.31 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.299, Contrast = 0.482, Connect. = 0.655 for dens.mod. cycle 1 = 0.299, Contrast = 0.560, Connect. = 0.683 for dens.mod. cycle 2 = 0.299, Contrast = 0.610, Connect. = 0.711 for dens.mod. cycle 3 = 0.299, Contrast = 0.609, Connect. = 0.716 for dens.mod. cycle 4 = 0.299, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 5 = 0.299, Contrast = 0.608, Connect. = 0.721 for dens.mod. cycle 6 = 0.299, Contrast = 0.609, Connect. = 0.723 for dens.mod. cycle 7 = 0.299, Contrast = 0.608, Connect. = 0.724 for dens.mod. cycle 8 = 0.299, Contrast = 0.609, Connect. = 0.726 for dens.mod. cycle 9 = 0.299, Contrast = 0.608, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1045 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 293 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.393 1.811 0.465 0.527 0.667 0.667 CB 1.212 B: 13 7.830 1.773 0.363 0.440 0.750 0.500 CB 1.326 C: 6 5.026 2.021 0.167 0.454 0.600 0.600 O 1.665 D: 8 10.290 2.044 0.307 0.722 0.857 0.571 CB 1.389 E: 6 8.052 1.883 0.527 0.628 0.800 0.600 N 1.388 7 residues pruned to eliminate duplicates F: 6 4.387 1.962 0.193 0.410 0.600 0.600 O 1.536 6 residues pruned to eliminate duplicates G: 7 11.602 1.904 0.354 0.857 1.000 1.000 CB 1.355 H: 7 7.265 1.819 0.269 0.714 0.833 0.333 CB 1.270 I: 7 3.996 2.075 0.182 0.636 0.500 0.500 CB 1.171 7 residues pruned to eliminate duplicates J: 7 4.883 1.802 0.458 0.287 0.667 0.333 N 1.447 K: 9 4.317 1.724 0.085 0.547 0.750 0.375 CB 1.039 L: 7 8.268 1.926 0.613 0.766 1.000 0.667 CB 0.858 M: 15 6.664 1.696 0.281 0.338 0.786 0.357 CB 1.245 14 residues pruned to eliminate duplicates N: 10 9.210 1.971 0.262 0.526 0.778 0.556 O 1.546 O: 6 7.105 1.568 0.486 0.766 0.800 0.800 N 1.346 P: 6 11.773 2.116 0.559 0.776 0.800 0.600 CB 1.563 6 residues pruned to eliminate duplicates Q: 7 2.846 1.502 0.708 0.232 0.667 0.333 N 0.929 R: 8 4.801 1.673 0.361 0.339 0.714 0.571 CB 1.330 S: 7 5.902 1.846 0.232 0.655 0.833 0.667 CB 1.101 9 residues pruned to eliminate duplicates T: 10 13.342 1.831 0.367 0.633 1.000 0.556 O 1.568 6 residues pruned to eliminate duplicates U: 6 2.188 1.337 -0.005 0.289 0.800 0.600 CB 1.165 V: 9 5.675 1.633 0.441 0.426 0.750 0.250 O 1.228 9 residues pruned to eliminate duplicates W: 11 6.811 1.580 0.539 0.247 0.900 0.500 CB 1.318 X: 8 4.363 1.835 0.231 0.761 0.714 0.714 CB 0.811 7 residues pruned to eliminate duplicates Y: 15 9.503 1.758 0.325 0.486 0.857 0.500 CB 1.290 Z: 7 3.056 1.772 0.364 0.248 0.500 0.333 CB 1.380 7 residues pruned to eliminate duplicates Z: 10 5.425 1.898 0.125 0.355 0.778 0.556 N 1.274 Z: 10 10.896 1.783 0.280 0.814 0.889 0.667 CB 1.362 Z: 6 2.900 1.642 0.124 0.295 0.800 0.800 CB 1.104 Z: 7 2.814 1.401 0.844 0.115 0.667 0.333 CB 1.084 Z: 6 8.346 1.781 0.385 0.660 1.000 0.600 CB 1.304 Z: 11 7.301 1.820 0.064 0.572 0.900 0.700 CB 1.236 11 residues pruned to eliminate duplicates Z: 8 3.270 1.550 0.275 0.212 0.714 0.286 CB 1.229 Z: 7 6.969 1.386 0.946 0.765 0.833 0.667 O 1.001 Z: 6 3.569 1.546 0.362 0.478 0.800 0.600 CB 0.968 Z: 13 5.109 1.729 0.753 0.229 0.667 0.250 CB 1.001 Z: 6 4.278 1.974 -0.091 0.478 0.800 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 6 5.327 1.792 0.004 0.573 1.000 0.400 CB 1.234 Z: 13 7.871 1.745 0.260 0.363 0.833 0.333 N 1.438 7 residues pruned to eliminate duplicates Z: 19 9.114 1.725 0.543 0.373 0.778 0.333 CB 1.188 20 residues pruned to eliminate duplicates Z: 6 3.319 1.706 0.409 0.230 0.600 0.200 CB 1.410 Z: 12 5.191 1.658 0.302 0.338 0.909 0.545 CB 0.952 Z: 12 9.991 1.729 0.612 0.498 0.818 0.545 N 1.324 Z: 8 3.807 1.835 0.056 0.285 0.571 0.429 CB 1.656 8 residues pruned to eliminate duplicates Z: 6 5.750 1.961 0.028 0.639 0.800 0.800 CB 1.400 6 residues pruned to eliminate duplicates Z: 13 6.980 1.871 0.467 0.323 0.667 0.417 CB 1.339 13 residues pruned to eliminate duplicates Z: 6 4.169 1.634 0.123 0.493 0.800 0.400 CB 1.278 Z: 6 2.000 1.502 0.510 0.297 0.600 0.400 CB 0.825 Z: 8 3.818 1.738 0.220 0.368 0.714 0.571 CB 1.098 8 residues pruned to eliminate duplicates 6 1.170 1.506 0.060 0.388 0.400 0.200 CB 0.922 ? Z: 7 5.916 1.616 0.230 0.793 0.833 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 11 6.133 1.736 0.314 0.406 0.800 0.300 CB 1.174 11 residues pruned to eliminate duplicates Z: 9 3.673 1.818 1.242 0.334 0.500 0.375 CB 0.764 6 1.659 1.415 0.136 0.233 0.600 0.400 N 1.049 ? Z: 6 7.407 1.709 0.799 0.515 0.800 0.600 N 1.326 Z: 7 3.620 1.417 0.420 0.243 0.833 0.500 CB 1.185 Z: 7 5.609 1.528 0.503 0.768 0.833 0.333 CB 0.944 Z: 9 2.223 1.618 0.204 0.168 0.625 0.375 CB 0.967 Z: 6 7.015 1.604 0.941 0.386 0.800 0.400 N 1.422 8 1.482 1.374 0.037 0.347 0.714 0.429 CB 0.649 ? Z: 6 5.023 1.873 0.014 0.635 0.800 0.600 CB 1.303 Z: 7 3.663 1.551 0.377 0.247 1.000 0.500 CB 0.938 Z: 9 2.803 1.369 0.482 0.349 0.625 0.500 CB 0.920 Z: 10 4.610 1.785 0.193 0.462 0.778 0.667 CB 0.964 10 residues pruned to eliminate duplicates Z: 8 2.250 1.356 0.388 0.317 0.571 0.286 N 0.968 Z: 6 4.083 1.672 0.223 0.568 0.800 0.600 CB 1.046 Z: 7 2.921 1.521 0.185 0.407 0.833 0.500 CB 0.875 Z: 7 5.309 1.305 0.262 0.822 1.000 0.833 O 0.996 Z: 6 6.033 1.946 0.108 0.657 1.000 0.600 CB 1.081 6 residues pruned to eliminate duplicates Z: 7 6.455 1.543 0.356 0.743 0.833 0.833 N 1.217 6 1.497 1.220 0.741 0.286 0.400 0.400 N 1.003 ? Z: 13 5.766 1.501 0.455 0.281 0.750 0.250 N 1.302 Z: 6 3.337 1.509 0.304 0.434 0.800 0.600 O 1.015 Z: 7 5.777 1.400 0.395 0.696 0.833 0.667 CB 1.212 Z: 8 4.395 1.212 0.592 0.770 0.857 0.429 O 0.791 Z: 11 5.417 1.766 0.147 0.355 0.700 0.400 CB 1.412 11 residues pruned to eliminate duplicates Z: 6 2.984 1.012 0.380 0.881 1.000 0.800 O 0.692 6 1.429 1.081 0.431 0.294 0.800 0.600 N 0.650 ? Z: 8 9.892 1.687 0.413 0.807 1.000 0.857 N 1.200 Z: 6 4.553 1.541 0.298 0.388 0.800 0.200 N 1.433 Z: 8 4.682 1.786 0.323 0.233 0.714 0.429 CB 1.430 Using tripeptides from previous cycle as seeds Z: 9 5.049 1.582 0.311 0.476 0.750 0.375 CB 1.176 9 residues pruned to eliminate duplicates Z: 10 7.160 1.826 0.034 0.496 0.889 0.333 CB 1.428 10 residues pruned to eliminate duplicates Z: 15 6.383 1.751 0.102 0.392 0.786 0.357 CB 1.262 15 residues pruned to eliminate duplicates Z: 11 6.898 1.835 0.306 0.316 0.800 0.200 CB 1.395 11 residues pruned to eliminate duplicates Z: 9 4.330 1.859 0.137 0.305 0.750 0.250 CB 1.200 9 residues pruned to eliminate duplicates Z: 6 5.156 2.014 -0.061 0.608 0.800 0.600 CB 1.376 6 residues pruned to eliminate duplicates Z: 6 5.462 2.025 0.291 0.599 0.600 0.600 CB 1.416 6 residues pruned to eliminate duplicates Z: 7 7.961 1.887 0.233 0.623 0.833 0.500 CB 1.493 7 residues pruned to eliminate duplicates Z: 8 6.441 1.533 0.569 0.503 0.857 0.571 N 1.178 Z: 6 9.327 1.763 0.545 0.536 1.000 0.800 O 1.478 8 residues pruned to eliminate duplicates Z: 6 3.958 1.750 0.153 0.367 0.800 0.200 N 1.265 Z: 7 4.160 1.404 0.959 0.534 0.667 0.500 CB 0.896 Z: 6 6.413 1.687 0.633 0.478 0.800 0.600 CB 1.331 7 residues pruned to eliminate duplicates Z: 7 3.999 1.653 0.367 0.341 0.833 0.500 CB 1.031 6 residues pruned to eliminate duplicates Z: 9 7.115 1.585 0.410 0.765 0.875 0.750 CB 1.017 Z: 8 5.665 1.568 0.525 0.576 0.857 0.286 CB 0.971 10 residues pruned to eliminate duplicates Z: 6 6.974 1.526 0.980 0.658 0.800 0.600 CB 1.114 4 residues pruned to eliminate duplicates Z: 6 6.601 1.627 0.460 0.762 1.000 0.600 CB 0.985 6 residues pruned to eliminate duplicates Z: 8 13.352 2.081 0.645 0.614 0.857 0.571 O 1.545 9 residues pruned to eliminate duplicates Z: 7 10.708 2.046 0.503 0.767 0.833 0.833 O 1.346 7 residues pruned to eliminate duplicates Z: 13 7.061 1.615 0.478 0.403 0.750 0.417 O 1.262 13 residues pruned to eliminate duplicates Z: 6 7.845 1.964 0.622 0.542 0.800 0.400 O 1.322 6 residues pruned to eliminate duplicates Z: 6 2.002 1.499 0.268 0.581 0.400 0.200 O 1.089 Z: 9 6.756 1.695 0.442 0.783 0.750 0.375 O 1.016 12 residues pruned to eliminate duplicates Z: 6 4.598 1.814 0.331 0.536 0.600 0.400 CB 1.370 5 residues pruned to eliminate duplicates Z: 6 4.292 1.808 0.097 0.664 0.600 0.400 CB 1.386 6 residues pruned to eliminate duplicates Z: 7 6.565 1.749 0.343 0.460 0.833 0.333 CB 1.426 7 residues pruned to eliminate duplicates Z: 10 9.067 1.635 0.559 0.498 0.889 0.444 CB 1.338 10 residues pruned to eliminate duplicates Z: 7 4.944 1.661 0.502 0.430 0.667 0.500 CB 1.305 Z: 6 4.651 1.612 0.757 0.311 0.800 0.600 CB 1.132 7 residues pruned to eliminate duplicates Z: 6 7.905 1.537 0.322 0.829 1.000 0.800 O 1.309 6 residues pruned to eliminate duplicates Z: 7 8.355 1.380 0.582 0.852 1.000 0.833 N 1.156 7 residues pruned to eliminate duplicates Z: 6 9.070 1.513 0.529 0.837 1.000 1.000 O 1.312 7 residues pruned to eliminate duplicates Z: 6 4.191 1.376 0.492 0.729 0.800 0.400 O 0.928 6 residues pruned to eliminate duplicates Z: 6 6.018 1.576 0.517 0.674 0.800 0.600 CB 1.199 5 residues pruned to eliminate duplicates Z: 7 11.222 1.754 0.787 0.681 1.000 0.500 O 1.237 7 residues pruned to eliminate duplicates Z: 8 8.747 1.644 0.520 0.846 1.000 1.000 O 0.982 8 residues pruned to eliminate duplicates Z: 9 6.573 1.670 0.331 0.503 0.875 0.875 N 1.191 9 residues pruned to eliminate duplicates Z: 7 7.565 1.709 0.602 0.644 0.833 0.333 CB 1.183 7 residues pruned to eliminate duplicates Z: 9 8.900 1.786 0.292 0.485 1.000 0.750 N 1.385 9 residues pruned to eliminate duplicates Z: 10 9.093 1.710 0.263 0.524 1.000 0.667 N 1.370 13 residues pruned to eliminate duplicates Z: 7 8.300 2.089 0.077 0.660 1.000 0.667 CB 1.298 5 residues pruned to eliminate duplicates Z: 7 6.567 1.966 0.232 0.499 0.833 0.833 CB 1.329 7 residues pruned to eliminate duplicates Z: 7 4.718 1.921 0.290 0.552 1.000 0.667 CB 0.739 9 residues pruned to eliminate duplicates Z: 6 8.389 1.939 0.073 0.807 1.000 0.800 CB 1.381 6 residues pruned to eliminate duplicates Z: 11 6.867 1.719 0.187 0.497 0.900 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 8 5.791 1.742 -0.044 0.636 1.000 0.571 O 1.156 Z: 6 2.126 1.333 0.287 0.636 0.800 0.400 CB 0.610 Z: 9 4.901 1.801 0.202 0.505 0.625 0.625 CB 1.274 8 residues pruned to eliminate duplicates Z: 8 7.187 1.769 -0.002 0.804 0.857 0.429 N 1.377 8 residues pruned to eliminate duplicates Z: 8 9.505 1.908 0.176 0.645 1.000 0.714 CB 1.399 8 residues pruned to eliminate duplicates Z: 7 5.567 1.871 -0.002 0.519 0.833 0.167 O 1.433 6 residues pruned to eliminate duplicates Z: 8 10.337 1.693 0.608 0.700 0.857 0.571 CB 1.395 8 residues pruned to eliminate duplicates Z: 9 10.332 1.959 0.406 0.459 0.875 0.500 CB 1.581 12 residues pruned to eliminate duplicates Z: 10 8.614 1.733 0.276 0.583 0.889 0.444 CB 1.349 10 residues pruned to eliminate duplicates Z: 15 10.123 1.834 0.203 0.519 0.857 0.357 CB 1.404 12 residues pruned to eliminate duplicates Z: 8 9.099 1.975 0.309 0.565 0.857 0.571 CB 1.457 8 residues pruned to eliminate duplicates Z: 12 10.008 1.835 0.100 0.571 1.000 0.455 CB 1.396 12 residues pruned to eliminate duplicates Z: 12 8.206 1.848 0.357 0.503 0.818 0.273 CB 1.202 12 residues pruned to eliminate duplicates Z: 12 9.254 1.940 0.194 0.530 0.818 0.273 CB 1.430 14 residues pruned to eliminate duplicates Z: 6 2.681 1.259 0.003 0.436 1.000 0.800 CB 1.014 4 residues pruned to eliminate duplicates Z: 6 3.409 1.591 0.053 0.360 0.800 0.600 CB 1.323 Z: 6 4.381 1.464 0.354 0.678 0.800 0.200 N 1.049 Z: 7 10.291 1.917 0.421 0.691 0.833 0.500 N 1.555 Z: 7 12.410 2.076 0.332 0.760 0.833 0.500 CB 1.744 7 residues pruned to eliminate duplicates Z: 6 11.228 2.063 0.557 0.725 0.800 0.600 CB 1.594 6 residues pruned to eliminate duplicates Z: 16 11.167 2.048 0.098 0.537 0.800 0.467 CB 1.547 16 residues pruned to eliminate duplicates Z: 7 5.997 1.855 0.516 0.487 0.667 0.333 O 1.323 Z: 10 11.394 1.770 0.359 0.646 1.000 0.667 CB 1.378 16 residues pruned to eliminate duplicates Z: 13 16.085 2.065 0.600 0.618 0.917 0.583 CB 1.371 36 residues pruned to eliminate duplicates Z: 10 8.418 1.915 0.060 0.701 0.889 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 15 8.601 2.072 0.219 0.556 0.571 0.286 CB 1.509 15 residues pruned to eliminate duplicates Z: 13 7.504 2.189 0.156 0.429 0.667 0.417 CB 1.382 13 residues pruned to eliminate duplicates Z: 15 10.199 2.087 0.274 0.458 0.714 0.429 CB 1.498 15 residues pruned to eliminate duplicates Z: 13 9.468 2.191 0.295 0.394 0.667 0.333 CB 1.617 12 residues pruned to eliminate duplicates Z: 9 5.882 1.794 0.309 0.512 0.750 0.500 CB 1.167 6 residues pruned to eliminate duplicates Z: 9 9.476 1.779 0.326 0.700 0.875 0.500 CB 1.353 9 residues pruned to eliminate duplicates Z: 7 7.453 1.852 0.404 0.646 0.833 0.500 CB 1.225 7 residues pruned to eliminate duplicates Z: 20 14.235 1.893 0.435 0.685 0.789 0.684 CB 1.285 20 residues pruned to eliminate duplicates Z: 19 6.639 1.815 0.289 0.385 0.778 0.333 CB 0.972 19 residues pruned to eliminate duplicates Z: 7 4.032 1.794 -0.122 0.510 0.833 0.167 O 1.242 Z: 10 6.964 1.611 0.556 0.639 0.778 0.444 CB 1.046 12 residues pruned to eliminate duplicates Z: 8 8.996 1.770 0.167 0.758 1.000 0.857 O 1.308 7 residues pruned to eliminate duplicates Z: 6 6.264 1.781 0.332 0.764 0.800 0.800 O 1.168 6 residues pruned to eliminate duplicates Z: 10 5.370 1.607 0.422 0.574 0.778 0.444 CB 0.938 10 residues pruned to eliminate duplicates Z: 11 3.391 1.771 0.024 0.199 0.700 0.300 CB 1.208 Z: 7 4.064 1.528 0.357 0.148 1.000 0.333 O 1.234 7 residues pruned to eliminate duplicates Z: 11 3.208 1.611 0.372 0.209 0.700 0.500 CB 0.925 10 residues pruned to eliminate duplicates 6 1.644 1.400 0.717 0.262 0.600 0.400 CB 0.669 ? 154 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 8 E: 6 F: 6 G: 7 H: 9 I: 10 J: 14 K: 7 L: 11 M: 11 N: 17 O: 18 P: 8 CC for partial structure against native data = 14.77 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.299, Contrast = 0.519, Connect. = 0.660 for dens.mod. cycle 1 = 0.299, Contrast = 0.606, Connect. = 0.679 for dens.mod. cycle 2 = 0.299, Contrast = 0.638, Connect. = 0.707 for dens.mod. cycle 3 = 0.299, Contrast = 0.628, Connect. = 0.712 for dens.mod. cycle 4 = 0.299, Contrast = 0.623, Connect. = 0.717 for dens.mod. cycle 5 = 0.299, Contrast = 0.621, Connect. = 0.720 for dens.mod. cycle 6 = 0.299, Contrast = 0.619, Connect. = 0.723 for dens.mod. cycle 7 = 0.299, Contrast = 0.617, Connect. = 0.725 for dens.mod. cycle 8 = 0.299, Contrast = 0.617, Connect. = 0.727 for dens.mod. cycle 9 = 0.299, Contrast = 0.615, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1080 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.215 2.140 0.240 0.696 0.833 0.667 CB 1.422 B: 6 8.806 1.855 0.696 0.708 0.800 0.600 N 1.295 6 residues pruned to eliminate duplicates C: 6 6.294 1.805 -0.042 0.607 1.000 0.600 CB 1.471 6 1.673 1.827 0.296 0.357 0.600 0.400 CB 0.614 ? D: 6 8.890 1.884 0.129 0.805 1.000 0.800 O 1.432 6 residues pruned to eliminate duplicates E: 8 3.769 1.562 0.123 0.540 0.714 0.429 CB 1.093 F: 6 4.222 1.780 -0.264 0.658 1.000 0.800 CB 1.245 6 residues pruned to eliminate duplicates G: 6 4.185 1.915 0.616 0.284 0.600 0.600 CB 1.286 H: 14 7.157 1.874 0.696 0.317 0.538 0.308 CB 1.420 I: 6 3.043 1.818 0.070 0.472 0.600 0.600 CB 1.199 J: 6 5.200 1.968 0.149 0.533 0.600 0.600 O 1.660 K: 6 9.102 2.120 0.337 0.567 0.800 0.600 N 1.684 6 residues pruned to eliminate duplicates L: 12 13.344 1.735 0.283 0.787 0.909 0.636 CB 1.545 M: 10 3.622 1.850 -0.014 0.291 0.667 0.333 N 1.255 N: 6 5.811 1.666 0.527 0.490 0.800 0.400 CB 1.290 O: 8 4.456 1.670 0.128 0.272 0.857 0.286 O 1.351 P: 6 7.461 1.683 0.436 0.537 1.000 0.600 O 1.331 Q: 10 6.386 1.661 0.261 0.494 0.778 0.444 CB 1.315 6 residues pruned to eliminate duplicates R: 7 5.613 1.780 0.432 0.475 0.667 0.333 CB 1.384 S: 8 4.085 1.717 0.146 0.311 0.857 0.286 CB 1.128 T: 7 6.113 1.968 0.244 0.528 0.667 0.667 CB 1.488 6 residues pruned to eliminate duplicates U: 7 4.986 1.802 -0.255 0.623 1.000 0.667 CB 1.351 V: 8 3.696 1.734 0.272 0.438 0.714 0.571 CB 0.945 W: 8 7.693 1.701 0.065 0.537 1.000 0.714 CB 1.547 4 residues pruned to eliminate duplicates X: 6 2.159 1.509 0.057 0.423 0.800 0.400 CB 0.820 6 1.633 1.736 0.314 0.238 0.400 0.200 CB 1.085 ? Y: 7 4.169 1.572 0.211 0.430 0.833 0.667 CB 1.153 Z: 12 3.912 1.908 0.166 0.267 0.636 0.273 CB 1.085 12 residues pruned to eliminate duplicates Z: 8 4.096 1.541 0.196 0.283 0.857 0.429 CB 1.251 Z: 11 3.214 1.593 0.726 0.148 0.700 0.400 CB 0.815 11 residues pruned to eliminate duplicates Z: 10 8.143 2.159 0.187 0.212 0.889 0.333 CB 1.676 9 residues pruned to eliminate duplicates Z: 7 4.533 1.578 0.353 0.414 0.667 0.667 O 1.422 Z: 6 2.167 1.387 0.303 0.255 0.600 0.600 CB 1.184 Z: 7 3.583 1.518 0.147 0.295 0.833 0.500 CB 1.268 Z: 8 2.310 1.456 0.375 0.178 0.571 0.286 CB 1.125 Z: 7 4.634 1.646 0.026 0.708 0.833 0.500 CB 1.113 Z: 6 6.873 2.096 0.061 0.584 1.000 0.400 CB 1.275 6 residues pruned to eliminate duplicates Z: 11 9.519 1.540 1.318 0.625 0.700 0.700 CB 1.070 Z: 7 7.229 1.435 0.379 0.864 1.000 1.000 CB 1.093 Z: 8 3.205 1.579 -0.153 0.503 0.857 0.429 O 1.053 8 residues pruned to eliminate duplicates Z: 10 2.817 1.652 0.033 0.224 0.778 0.222 CB 0.976 Z: 11 8.966 1.742 0.378 0.398 0.900 0.200 O 1.463 8 residues pruned to eliminate duplicates Z: 6 4.569 1.367 0.766 0.588 0.800 0.600 O 0.972 Z: 10 2.008 1.556 0.033 0.162 0.556 0.333 CB 1.132 Z: 7 3.208 1.662 0.370 0.387 0.667 0.500 CB 0.972 Z: 8 8.431 1.755 0.740 0.486 0.714 0.571 O 1.481 7 residues pruned to eliminate duplicates 6 1.572 1.695 0.530 0.282 0.400 0.400 CB 0.867 ? Z: 7 7.518 1.830 0.343 0.529 0.833 0.333 N 1.455 7 residues pruned to eliminate duplicates Z: 10 4.056 1.661 0.023 0.435 0.667 0.667 CB 1.276 Z: 8 3.316 1.401 0.247 0.310 0.714 0.429 CB 1.239 Z: 6 2.208 1.543 0.063 0.201 0.800 0.600 N 1.073 Z: 6 3.608 1.676 0.407 0.274 0.800 0.800 CB 1.106 4 residues pruned to eliminate duplicates 6 0.929 1.600 -0.059 0.291 0.400 0.400 CB 0.871 ? Z: 6 2.502 1.604 -0.011 0.284 0.800 0.800 N 1.124 Z: 6 3.269 1.610 -0.038 0.447 0.800 0.600 N 1.246 5 residues pruned to eliminate duplicates Z: 6 4.090 1.351 0.913 0.532 0.600 0.600 CB 1.144 Z: 7 2.082 1.071 0.118 0.551 0.833 0.667 C 0.810 Z: 6 2.260 1.426 0.595 0.208 0.800 0.600 CB 0.785 Z: 15 14.296 1.980 0.545 0.498 0.857 0.500 CB 1.461 11 residues pruned to eliminate duplicates Z: 6 3.595 1.607 0.191 0.365 0.800 0.400 CB 1.213 6 residues pruned to eliminate duplicates Z: 8 4.426 1.634 0.280 0.318 0.714 0.429 CB 1.368 Z: 8 4.262 1.322 0.059 0.744 0.857 0.714 N 1.079 6 0.708 1.434 -0.199 0.124 0.400 0.400 CB 1.104 ? Z: 6 4.991 1.719 0.086 0.605 0.800 0.600 CB 1.353 Z: 6 2.618 1.656 0.159 0.296 0.600 0.400 CB 1.278 6 residues pruned to eliminate duplicates Z: 8 6.321 1.498 0.510 0.671 0.857 0.571 CB 1.053 Z: 8 5.217 1.360 0.732 0.618 0.714 0.429 N 1.048 Z: 10 5.167 1.851 0.195 0.306 0.667 0.111 O 1.449 Z: 7 4.159 1.545 0.314 0.487 0.833 0.500 CB 1.016 Z: 11 3.861 1.718 0.186 0.286 0.600 0.200 CB 1.271 11 residues pruned to eliminate duplicates Z: 6 2.603 1.309 0.601 0.480 0.800 0.400 N 0.708 Z: 6 4.583 1.522 0.500 0.379 0.800 0.600 CB 1.276 Z: 7 6.741 1.725 0.300 0.651 0.833 0.333 O 1.280 Z: 10 9.096 2.031 0.437 0.585 0.778 0.667 CB 1.231 Z: 6 2.018 1.310 0.282 0.287 0.600 0.400 O 1.138 Z: 10 3.291 1.366 0.293 0.302 0.889 0.333 CB 0.871 Z: 7 2.812 1.299 0.123 0.471 0.833 0.500 CB 0.971 Z: 6 6.160 1.568 0.372 0.436 1.000 0.600 CB 1.368 Z: 6 5.629 1.715 0.494 0.720 0.800 0.800 CB 1.007 7 1.921 1.189 -0.068 0.384 0.833 0.667 N 0.960 ? Z: 7 2.199 1.430 0.204 0.246 0.667 0.333 O 1.048 Z: 8 5.146 1.478 0.330 0.457 0.857 0.429 O 1.206 Z: 6 3.042 1.322 0.730 0.317 0.800 0.400 CB 0.910 7 1.872 1.502 0.759 0.300 0.333 0.333 N 1.084 ? Z: 11 9.034 1.447 0.602 0.723 0.900 0.500 O 1.120 Z: 7 3.171 1.375 0.244 0.533 0.833 0.667 CB 0.880 Using tripeptides from previous cycle as seeds Z: 6 2.611 1.721 0.051 0.343 0.600 0.200 CB 1.277 4 residues pruned to eliminate duplicates Z: 7 3.759 1.767 0.396 0.405 0.500 0.333 CB 1.375 7 residues pruned to eliminate duplicates Z: 9 4.011 1.565 0.433 0.199 0.750 0.375 N 1.206 7 residues pruned to eliminate duplicates Z: 6 5.416 1.553 0.766 0.191 1.000 0.400 O 1.279 5 residues pruned to eliminate duplicates Z: 8 5.807 1.277 0.184 0.767 1.000 0.714 O 1.146 Z: 6 4.680 1.375 0.192 0.655 1.000 0.600 O 1.106 6 residues pruned to eliminate duplicates Z: 6 4.906 1.572 0.654 0.489 0.800 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 6 4.269 1.635 0.206 0.324 1.000 0.600 CB 1.174 Z: 6 3.271 1.549 0.082 0.516 0.800 0.400 CB 1.073 6 residues pruned to eliminate duplicates Z: 6 3.834 1.560 0.242 0.530 0.800 0.400 CB 1.074 Z: 6 7.619 1.514 0.344 0.875 1.000 1.000 CB 1.218 6 residues pruned to eliminate duplicates Z: 6 6.697 1.465 0.531 0.859 1.000 1.000 CB 0.983 7 residues pruned to eliminate duplicates Z: 6 7.271 1.450 0.453 0.845 1.000 0.800 CB 1.148 6 residues pruned to eliminate duplicates Z: 10 5.699 1.419 0.653 0.352 0.778 0.222 O 1.221 Z: 6 6.420 1.521 0.497 0.680 0.800 0.400 O 1.336 9 residues pruned to eliminate duplicates Z: 9 5.973 1.359 0.483 0.499 1.000 0.625 CB 1.048 14 residues pruned to eliminate duplicates Z: 7 5.272 1.481 0.438 0.689 0.667 0.667 N 1.276 Z: 8 3.769 1.428 0.244 0.699 0.857 0.429 CB 0.780 8 residues pruned to eliminate duplicates Z: 7 3.972 1.318 1.111 0.461 0.667 0.333 CB 0.910 5 residues pruned to eliminate duplicates Z: 9 12.850 1.938 0.861 0.624 0.750 0.500 CB 1.494 7 residues pruned to eliminate duplicates Z: 8 9.962 2.034 0.364 0.680 0.714 0.571 CB 1.611 8 residues pruned to eliminate duplicates Z: 7 9.603 2.114 0.336 0.558 0.833 0.833 O 1.575 7 residues pruned to eliminate duplicates Z: 6 3.593 1.780 0.048 0.632 0.600 0.400 O 1.268 Z: 8 7.748 1.738 0.485 0.771 0.857 0.571 O 1.041 14 residues pruned to eliminate duplicates Z: 11 4.317 1.465 0.428 0.360 0.800 0.400 N 0.949 Z: 8 5.450 1.438 0.944 0.685 0.714 0.286 N 0.870 Z: 6 7.183 1.686 0.639 0.503 0.800 0.600 CB 1.449 Z: 7 5.383 1.349 0.622 0.837 0.833 0.833 O 0.901 Z: 6 5.004 1.443 0.550 0.671 0.800 0.400 O 1.069 6 residues pruned to eliminate duplicates Z: 6 6.728 1.606 0.363 0.613 1.000 0.800 O 1.235 6 residues pruned to eliminate duplicates Z: 9 6.586 1.566 0.350 0.604 1.000 0.875 CB 0.998 Z: 8 8.857 1.523 0.506 0.860 1.000 0.857 CB 1.074 8 residues pruned to eliminate duplicates Z: 7 6.390 1.492 0.347 0.705 1.000 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 6 5.109 1.635 0.540 0.593 1.000 0.400 CB 0.830 6 residues pruned to eliminate duplicates Z: 6 3.480 1.507 0.541 0.484 0.800 0.400 CB 0.851 6 residues pruned to eliminate duplicates Z: 10 4.283 1.770 0.235 0.153 0.778 0.444 CB 1.287 Z: 7 3.624 1.580 0.252 0.371 0.833 0.500 CB 1.029 7 residues pruned to eliminate duplicates Z: 6 5.929 1.929 -0.044 0.817 1.000 0.600 CB 1.092 4 residues pruned to eliminate duplicates Z: 6 9.070 1.833 0.121 0.794 1.000 0.800 CB 1.525 14 residues pruned to eliminate duplicates Z: 10 6.668 1.774 0.191 0.691 0.778 0.444 CB 1.136 8 residues pruned to eliminate duplicates Z: 8 5.155 1.784 0.287 0.675 0.714 0.429 CB 1.011 15 residues pruned to eliminate duplicates Z: 16 9.909 1.799 0.381 0.387 0.867 0.400 CB 1.340 24 residues pruned to eliminate duplicates Z: 9 5.094 1.596 0.451 0.587 0.750 0.375 CB 0.954 9 residues pruned to eliminate duplicates Z: 14 10.534 1.847 0.247 0.613 0.846 0.462 CB 1.348 14 residues pruned to eliminate duplicates Z: 12 9.417 1.832 0.219 0.675 0.818 0.545 CB 1.322 12 residues pruned to eliminate duplicates Z: 14 9.152 1.837 0.291 0.499 0.846 0.538 CB 1.266 14 residues pruned to eliminate duplicates Z: 9 4.926 1.855 0.037 0.545 0.625 0.375 N 1.388 9 residues pruned to eliminate duplicates Z: 8 6.344 1.803 0.061 0.646 0.857 0.429 N 1.277 8 residues pruned to eliminate duplicates Z: 13 10.197 1.867 0.215 0.624 0.917 0.417 CB 1.260 12 residues pruned to eliminate duplicates Z: 6 2.110 1.693 -0.365 0.347 0.800 0.200 CB 1.296 Z: 8 11.957 1.795 0.613 0.807 1.000 0.429 CB 1.194 7 residues pruned to eliminate duplicates Z: 8 12.830 1.991 0.571 0.706 0.857 0.429 CB 1.499 8 residues pruned to eliminate duplicates Z: 12 13.306 2.221 0.199 0.550 0.909 0.545 CB 1.577 32 residues pruned to eliminate duplicates Z: 6 7.407 2.084 0.394 0.554 0.800 0.400 O 1.352 6 residues pruned to eliminate duplicates Z: 10 15.767 2.164 0.488 0.480 1.000 0.444 CB 1.665 10 residues pruned to eliminate duplicates Z: 16 20.910 2.060 0.647 0.582 0.867 0.400 CB 1.697 15 residues pruned to eliminate duplicates Z: 11 11.506 1.932 0.199 0.674 1.000 0.500 CB 1.338 11 residues pruned to eliminate duplicates Z: 17 5.490 1.931 0.131 0.305 0.562 0.312 CB 1.388 17 residues pruned to eliminate duplicates Z: 16 14.938 2.137 0.257 0.519 0.800 0.533 CB 1.762 17 residues pruned to eliminate duplicates Z: 11 9.114 1.859 0.273 0.594 0.800 0.500 O 1.391 11 residues pruned to eliminate duplicates Z: 16 10.985 1.969 0.524 0.384 0.733 0.533 CB 1.458 16 residues pruned to eliminate duplicates Z: 16 8.553 1.975 0.723 0.399 0.533 0.400 CB 1.354 16 residues pruned to eliminate duplicates Z: 16 10.781 1.973 0.257 0.426 0.800 0.400 N 1.515 16 residues pruned to eliminate duplicates Z: 12 8.213 1.968 0.144 0.532 0.818 0.455 CB 1.303 12 residues pruned to eliminate duplicates Z: 14 11.725 1.931 0.510 0.420 0.769 0.231 CB 1.575 25 residues pruned to eliminate duplicates Z: 13 8.145 2.013 -0.039 0.479 0.750 0.417 CB 1.655 13 residues pruned to eliminate duplicates Z: 8 4.480 1.642 0.283 0.684 0.714 0.571 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 3.389 1.490 0.658 0.498 0.800 0.200 CB 0.768 6 residues pruned to eliminate duplicates Z: 8 8.624 1.773 0.496 0.612 0.857 0.429 CB 1.289 7 residues pruned to eliminate duplicates Z: 8 10.600 1.787 0.559 0.785 1.000 0.857 CB 1.119 8 residues pruned to eliminate duplicates Z: 8 10.394 1.753 0.375 0.835 1.000 0.857 CB 1.221 8 residues pruned to eliminate duplicates Z: 8 6.733 1.728 0.521 0.572 0.857 0.857 CB 1.054 8 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 8 D: 9 E: 8 F: 8 G: 6 H: 13 I: 9 J: 9 K: 6 L: 7 M: 9 N: 11 O: 17 P: 18 Q: 8 CC for partial structure against native data = 16.24 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.299, Contrast = 0.510, Connect. = 0.662 for dens.mod. cycle 1 = 0.299, Contrast = 0.587, Connect. = 0.683 for dens.mod. cycle 2 = 0.299, Contrast = 0.626, Connect. = 0.709 for dens.mod. cycle 3 = 0.299, Contrast = 0.619, Connect. = 0.713 for dens.mod. cycle 4 = 0.299, Contrast = 0.616, Connect. = 0.716 for dens.mod. cycle 5 = 0.299, Contrast = 0.613, Connect. = 0.718 for dens.mod. cycle 6 = 0.299, Contrast = 0.611, Connect. = 0.722 for dens.mod. cycle 7 = 0.299, Contrast = 0.609, Connect. = 0.723 for dens.mod. cycle 8 = 0.299, Contrast = 0.608, Connect. = 0.726 for dens.mod. cycle 9 = 0.299, Contrast = 0.607, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1046 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 286 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.151 1.875 0.065 0.681 0.800 0.600 O 1.457 B: 7 12.950 2.141 0.483 0.730 0.833 0.833 CB 1.625 6 residues pruned to eliminate duplicates C: 7 5.771 1.856 0.075 0.498 0.833 0.667 CB 1.420 D: 12 5.712 1.592 0.226 0.387 0.727 0.545 O 1.368 E: 7 7.243 1.799 0.167 0.568 0.833 0.500 CB 1.583 F: 9 8.151 1.692 0.599 0.464 0.875 0.625 CB 1.262 G: 6 5.825 1.770 0.946 0.400 0.600 0.400 N 1.401 6 1.784 1.874 -0.132 0.324 0.400 0.200 CB 1.488 ? H: 6 3.336 1.596 0.343 0.298 0.800 0.600 N 1.090 I: 7 4.518 1.993 0.199 0.464 0.667 0.667 CB 1.200 J: 8 5.721 1.769 0.623 0.439 0.571 0.286 CB 1.403 8 residues pruned to eliminate duplicates K: 6 3.730 1.706 0.432 0.289 0.600 0.600 N 1.442 L: 15 5.926 1.776 0.162 0.308 0.786 0.429 CB 1.209 M: 7 2.865 1.673 0.038 0.251 0.667 0.667 CB 1.346 N: 7 4.955 1.841 0.496 0.421 0.500 0.333 O 1.594 O: 6 2.868 1.718 -0.008 0.422 0.600 0.000 CB 1.361 P: 7 5.369 1.558 0.508 0.349 0.833 0.333 N 1.318 Q: 9 6.870 1.621 0.580 0.449 0.875 0.500 CB 1.142 19 residues pruned to eliminate duplicates R: 8 5.466 1.965 -0.032 0.496 0.714 0.571 O 1.527 S: 12 4.484 1.668 0.009 0.505 0.818 0.545 CB 0.977 T: 6 3.094 1.753 0.491 0.354 0.400 0.400 O 1.549 6 residues pruned to eliminate duplicates U: 7 5.654 1.816 0.167 0.342 0.833 0.333 CB 1.552 V: 8 2.851 1.796 0.099 0.211 0.571 0.429 CB 1.344 W: 11 8.117 1.805 -0.012 0.657 0.900 0.400 CB 1.381 X: 10 2.619 1.575 0.645 0.187 0.556 0.222 CB 0.882 Y: 9 16.468 2.003 0.459 0.716 1.000 0.500 CB 1.638 Z: 6 2.552 1.548 -0.056 0.290 0.800 0.400 O 1.236 Z: 6 2.152 1.773 0.588 0.237 0.400 0.400 CB 1.159 Z: 6 3.374 1.296 1.050 0.481 0.600 0.600 N 0.965 Z: 13 5.302 1.672 0.422 0.237 0.750 0.167 CB 1.165 Z: 7 5.555 1.732 0.151 0.553 0.833 0.333 CB 1.297 7 residues pruned to eliminate duplicates Z: 9 6.088 1.783 -0.060 0.551 0.750 0.750 O 1.629 9 residues pruned to eliminate duplicates Z: 13 4.369 1.585 0.383 0.124 0.750 0.250 CB 1.229 Z: 7 8.613 1.827 0.512 0.739 0.833 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 15 8.657 1.962 0.226 0.382 0.786 0.357 CB 1.388 7 residues pruned to eliminate duplicates Z: 9 4.514 1.415 0.181 0.638 0.875 0.750 CB 0.959 Z: 12 4.464 1.794 0.245 0.206 0.727 0.636 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 2.872 1.485 0.299 0.574 0.600 0.600 O 1.033 Z: 6 2.453 1.612 0.564 0.100 0.600 0.200 CB 1.209 Z: 6 5.419 1.643 0.192 0.539 0.800 0.800 CB 1.489 Z: 6 2.904 1.450 0.191 0.462 0.800 0.600 CB 0.977 Z: 9 3.092 1.504 0.294 0.374 0.875 0.500 CB 0.734 Z: 7 2.700 1.330 0.862 0.321 0.667 0.333 CB 0.813 Z: 7 4.456 1.555 0.380 0.504 1.000 0.833 CB 0.844 Z: 9 4.184 1.757 0.018 0.438 0.750 0.625 CB 1.176 Z: 6 4.714 1.448 0.386 0.644 1.000 0.600 CB 0.918 Z: 11 5.687 1.477 0.578 0.316 0.900 0.300 CB 1.050 Z: 10 6.994 1.781 -0.087 0.525 0.889 0.778 CB 1.574 10 residues pruned to eliminate duplicates Z: 8 4.742 1.581 0.189 0.502 1.000 0.571 CB 0.953 Z: 6 4.558 1.573 0.359 0.409 0.800 0.400 CB 1.312 Z: 6 5.248 1.213 0.917 0.773 1.000 0.800 O 0.793 Z: 8 2.636 1.763 -0.053 0.506 0.714 0.286 CB 0.831 Z: 9 3.762 1.391 0.303 0.587 0.750 0.625 CB 0.899 Z: 7 5.469 1.839 -0.071 0.547 0.833 0.833 CB 1.498 Z: 7 3.259 1.532 0.255 0.400 0.833 0.667 CB 0.922 6 1.774 1.411 0.417 0.100 0.800 0.400 N 0.827 ? Z: 10 2.941 1.319 0.333 0.256 0.778 0.333 N 0.949 Z: 16 7.517 1.759 0.195 0.389 0.800 0.267 CB 1.299 7 residues pruned to eliminate duplicates 6 1.274 1.111 0.300 0.297 0.600 0.600 N 0.824 ? Z: 7 5.639 1.703 0.274 0.425 0.833 0.333 N 1.378 7 residues pruned to eliminate duplicates Z: 12 3.013 1.282 0.467 0.132 0.727 0.364 CB 1.050 Using tripeptides from previous cycle as seeds Z: 6 3.836 1.645 -0.032 0.462 0.800 0.400 CB 1.400 6 1.898 1.446 0.372 0.172 0.600 0.200 CB 1.061 ? Z: 6 3.073 1.583 0.685 0.273 0.600 0.400 N 1.112 Z: 7 3.823 1.387 0.370 0.490 1.000 0.833 N 0.830 Z: 7 4.860 1.777 0.560 0.084 0.833 0.333 CB 1.470 6 residues pruned to eliminate duplicates Z: 7 3.269 1.253 0.337 0.661 0.833 0.333 N 0.823 Z: 10 6.985 1.427 0.331 0.709 0.889 0.667 CB 1.141 14 residues pruned to eliminate duplicates Z: 9 7.691 1.495 0.470 0.733 0.875 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 6 5.856 1.701 0.203 0.494 1.000 0.400 CB 1.288 6 residues pruned to eliminate duplicates Z: 6 8.884 1.685 0.577 0.764 1.000 0.600 CB 1.183 Z: 6 6.834 1.490 0.448 0.864 1.000 1.000 CB 1.038 5 residues pruned to eliminate duplicates Z: 6 7.287 1.559 0.677 0.835 1.000 1.000 CB 0.934 7 residues pruned to eliminate duplicates Z: 7 4.304 1.478 0.412 0.386 0.833 0.167 O 1.141 Z: 6 5.567 1.506 0.464 0.676 1.000 0.400 O 0.960 5 residues pruned to eliminate duplicates Z: 6 4.396 1.444 0.437 0.468 0.800 0.600 N 1.224 6 residues pruned to eliminate duplicates Z: 9 4.158 1.621 0.740 0.136 0.625 0.250 O 1.311 6 residues pruned to eliminate duplicates Z: 7 4.748 1.629 0.371 0.392 0.667 0.667 N 1.460 7 residues pruned to eliminate duplicates Z: 6 2.897 1.402 0.362 0.508 0.800 0.600 N 0.841 6 residues pruned to eliminate duplicates Z: 9 3.755 1.308 0.415 0.523 0.750 0.625 N 0.934 Z: 7 13.508 2.164 0.491 0.706 0.833 0.667 CB 1.700 7 residues pruned to eliminate duplicates Z: 7 17.624 2.094 0.474 0.859 1.000 1.000 CB 1.715 7 residues pruned to eliminate duplicates Z: 8 8.923 1.769 0.738 0.668 0.714 0.714 CB 1.315 8 residues pruned to eliminate duplicates Z: 10 8.237 1.864 0.589 0.449 0.667 0.556 CB 1.465 10 residues pruned to eliminate duplicates Z: 9 3.198 1.745 0.158 0.340 0.500 0.000 CB 1.333 5 residues pruned to eliminate duplicates Z: 6 4.927 1.798 0.077 0.534 0.800 0.400 CB 1.375 Z: 6 5.909 1.730 0.361 0.509 0.800 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 9 3.688 1.490 0.343 0.423 0.625 0.500 CB 1.129 9 residues pruned to eliminate duplicates Z: 10 4.995 1.496 0.131 0.451 0.889 0.667 CB 1.165 Z: 6 3.969 1.254 0.285 0.851 1.000 0.400 O 0.815 6 residues pruned to eliminate duplicates Z: 7 3.676 1.477 0.389 0.348 0.833 0.333 O 1.036 Z: 9 8.497 1.799 0.430 0.587 1.000 0.625 CB 1.074 6 residues pruned to eliminate duplicates Z: 7 12.333 1.903 0.707 0.850 1.000 1.000 CB 1.147 7 residues pruned to eliminate duplicates Z: 9 7.584 1.595 0.683 0.849 0.875 0.875 CB 0.846 9 residues pruned to eliminate duplicates Z: 10 6.184 1.875 0.057 0.470 0.889 0.556 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 4.426 1.824 0.055 0.531 0.667 0.444 CB 1.116 10 residues pruned to eliminate duplicates Z: 10 4.025 1.666 0.445 0.213 0.778 0.333 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 5.554 2.005 0.172 0.576 0.833 0.667 CB 1.076 Z: 6 8.754 2.047 0.242 0.841 0.800 0.800 CB 1.435 6 residues pruned to eliminate duplicates Z: 6 5.306 2.096 0.030 0.664 0.600 0.400 CB 1.573 6 residues pruned to eliminate duplicates Z: 8 2.364 1.872 0.781 0.210 0.571 0.286 CB 0.661 4 residues pruned to eliminate duplicates Z: 8 4.537 1.606 0.421 0.487 0.714 0.286 CB 1.066 3 residues pruned to eliminate duplicates Z: 6 2.129 1.733 0.063 0.308 0.600 0.200 CB 1.066 6 residues pruned to eliminate duplicates Z: 10 11.315 1.801 0.371 0.618 0.889 0.222 N 1.536 12 residues pruned to eliminate duplicates Z: 7 13.695 2.053 0.472 0.716 0.833 0.500 O 1.826 7 residues pruned to eliminate duplicates Z: 9 7.360 2.025 0.076 0.529 0.750 0.625 O 1.548 9 residues pruned to eliminate duplicates Z: 15 15.591 2.013 0.419 0.450 0.929 0.214 O 1.654 16 residues pruned to eliminate duplicates Z: 9 11.087 1.867 0.550 0.760 0.750 0.625 CB 1.433 8 residues pruned to eliminate duplicates Z: 8 15.033 1.933 0.587 0.736 1.000 0.286 O 1.499 8 residues pruned to eliminate duplicates Z: 13 14.061 2.175 0.346 0.543 0.750 0.417 CB 1.772 13 residues pruned to eliminate duplicates Z: 17 9.284 2.003 0.260 0.345 0.750 0.250 CB 1.450 17 residues pruned to eliminate duplicates Z: 12 15.100 2.256 0.278 0.565 0.818 0.364 CB 1.812 14 residues pruned to eliminate duplicates Z: 12 9.000 1.558 0.411 0.783 0.909 0.545 O 1.058 21 residues pruned to eliminate duplicates Z: 10 12.677 1.710 0.550 0.794 1.000 0.778 CB 1.231 9 residues pruned to eliminate duplicates Z: 10 11.339 1.837 0.317 0.777 0.889 0.667 CB 1.377 10 residues pruned to eliminate duplicates Z: 12 12.340 2.192 0.507 0.494 0.727 0.455 CB 1.558 12 residues pruned to eliminate duplicates Z: 17 15.259 2.052 0.202 0.592 0.938 0.625 CB 1.511 17 residues pruned to eliminate duplicates Z: 16 9.553 1.959 0.264 0.495 0.667 0.400 CB 1.502 16 residues pruned to eliminate duplicates Z: 16 9.421 1.934 0.151 0.540 0.733 0.400 CB 1.432 17 residues pruned to eliminate duplicates Z: 7 8.267 1.799 0.295 0.757 1.000 0.833 O 1.152 Z: 8 5.028 1.599 0.148 0.764 1.000 0.714 CB 0.819 8 residues pruned to eliminate duplicates Z: 9 7.363 1.788 0.365 0.652 0.875 0.750 CB 1.058 7 residues pruned to eliminate duplicates Z: 7 8.563 1.888 0.586 0.806 1.000 0.500 CB 0.894 7 residues pruned to eliminate duplicates Z: 6 11.280 1.917 0.559 0.712 1.000 0.600 CB 1.392 6 residues pruned to eliminate duplicates 157 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 8 D: 7 E: 7 F: 8 G: 9 H: 6 I: 11 J: 9 K: 11 L: 6 M: 10 N: 12 O: 10 P: 17 Q: 9 CC for partial structure against native data = 15.00 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.299, Contrast = 0.506, Connect. = 0.656 for dens.mod. cycle 1 = 0.299, Contrast = 0.583, Connect. = 0.675 for dens.mod. cycle 2 = 0.299, Contrast = 0.619, Connect. = 0.703 for dens.mod. cycle 3 = 0.299, Contrast = 0.613, Connect. = 0.708 for dens.mod. cycle 4 = 0.299, Contrast = 0.607, Connect. = 0.713 for dens.mod. cycle 5 = 0.299, Contrast = 0.604, Connect. = 0.716 for dens.mod. cycle 6 = 0.299, Contrast = 0.602, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.601, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.600, Connect. = 0.724 for dens.mod. cycle 9 = 0.299, Contrast = 0.600, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1083 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 9.978 1.905 0.422 0.398 0.750 0.500 CB 1.578 B: 10 4.773 1.734 0.151 0.320 0.778 0.222 CB 1.251 C: 8 10.288 1.836 0.535 0.854 0.857 0.571 CB 1.189 D: 9 9.883 1.713 0.316 0.855 0.875 0.875 CB 1.307 9 residues pruned to eliminate duplicates E: 6 3.936 1.751 0.277 0.362 0.600 0.600 N 1.523 F: 6 5.562 1.864 0.096 0.712 0.800 0.400 CB 1.256 G: 8 5.084 1.945 0.868 0.342 0.429 0.429 N 1.465 H: 10 4.558 1.669 -0.089 0.527 0.778 0.556 CB 1.251 I: 9 5.375 1.745 0.308 0.623 0.875 0.625 CB 0.847 J: 9 4.637 1.744 0.346 0.428 0.625 0.500 CB 1.204 K: 8 4.666 1.615 0.296 0.277 0.857 0.429 CB 1.265 L: 8 5.396 1.713 0.106 0.355 1.000 0.143 O 1.260 10 residues pruned to eliminate duplicates M: 11 5.903 1.618 0.275 0.680 0.800 0.600 CB 0.959 N: 6 2.760 1.855 -0.273 0.288 0.800 0.800 O 1.452 O: 7 6.850 2.091 -0.045 0.606 0.833 0.667 CB 1.520 P: 9 5.879 1.661 0.313 0.328 0.875 0.625 CB 1.316 8 residues pruned to eliminate duplicates Q: 6 3.357 1.312 0.259 0.842 0.800 0.800 CB 0.846 R: 8 3.676 1.699 -0.194 0.473 1.000 0.571 CB 1.043 S: 6 3.039 1.915 0.347 0.269 0.600 0.400 CB 1.141 6 residues pruned to eliminate duplicates T: 7 3.589 1.500 0.703 0.266 0.667 0.500 CB 1.124 U: 7 4.303 1.736 -0.137 0.535 0.833 0.500 CB 1.360 6 residues pruned to eliminate duplicates V: 9 3.151 1.534 0.686 0.232 1.000 0.500 CB 0.588 W: 6 4.371 1.894 -0.103 0.418 0.800 0.400 O 1.567 6 residues pruned to eliminate duplicates X: 7 3.622 1.543 0.222 0.241 1.000 0.333 N 1.058 Y: 6 2.497 1.412 0.521 0.429 1.000 0.800 CB 0.560 Z: 6 2.045 1.936 0.508 0.100 0.600 0.200 CB 0.870 Z: 7 2.528 1.616 0.012 0.211 0.667 0.500 CB 1.330 7 residues pruned to eliminate duplicates Z: 9 3.996 1.571 -0.062 0.536 1.000 0.750 CB 0.925 Z: 13 4.074 1.493 0.216 0.312 0.667 0.333 CB 1.196 Z: 11 3.290 1.601 0.485 0.279 0.500 0.400 N 1.124 Z: 6 7.753 1.479 0.988 0.666 0.800 0.800 N 1.264 Z: 9 4.273 1.903 0.072 0.381 0.625 0.375 CB 1.345 Z: 10 3.935 1.572 0.674 0.244 0.778 0.333 CB 0.862 10 residues pruned to eliminate duplicates Z: 6 3.054 1.393 0.204 0.840 0.600 0.400 N 1.013 Z: 8 11.860 1.967 0.721 0.772 0.857 0.286 CB 1.215 8 residues pruned to eliminate duplicates Z: 6 7.770 1.985 0.473 0.467 0.800 0.600 CB 1.535 Z: 6 3.277 1.439 0.196 0.590 0.800 0.400 CB 0.977 Z: 7 2.484 1.330 0.266 0.246 0.833 0.667 CB 0.969 Z: 7 5.360 1.720 0.513 0.537 0.667 0.500 N 1.217 Z: 6 3.007 1.303 0.416 0.477 0.800 0.600 CB 0.933 Z: 10 3.783 1.946 0.356 0.164 0.667 0.444 CB 1.080 Z: 7 6.910 1.843 0.546 0.291 0.833 0.333 O 1.502 Z: 7 3.801 1.722 0.242 0.121 0.833 0.333 N 1.403 Z: 10 7.037 1.759 0.144 0.531 0.889 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 6 3.660 1.518 0.684 0.461 0.600 0.600 CB 1.110 Z: 6 2.507 1.515 0.045 0.449 0.600 0.400 CB 1.243 Z: 7 9.759 1.860 0.215 0.812 1.000 0.667 CB 1.344 Z: 7 2.850 1.307 0.171 0.400 0.833 0.667 CB 1.015 Z: 10 2.637 1.550 0.403 0.260 0.556 0.222 N 0.957 Z: 10 3.145 1.651 0.106 0.260 0.778 0.444 CB 0.970 Z: 12 10.736 1.563 0.670 0.721 0.909 0.636 CB 1.117 9 residues pruned to eliminate duplicates Z: 6 2.335 1.533 0.043 0.439 0.600 0.200 CB 1.160 Z: 10 3.191 1.324 0.533 0.212 0.667 0.222 CB 1.105 6 1.882 1.318 0.245 0.265 0.600 0.400 CB 1.117 ? Z: 7 3.062 1.478 0.176 0.323 0.833 0.500 N 1.049 Z: 10 5.169 1.683 0.449 0.418 0.667 0.444 N 1.155 9 residues pruned to eliminate duplicates Z: 7 4.320 1.404 0.597 0.551 0.667 0.667 N 1.122 Z: 12 3.721 1.395 0.401 0.310 0.636 0.455 O 1.113 Using tripeptides from previous cycle as seeds 7 1.609 1.380 0.538 0.187 0.500 0.000 O 0.901 ? Z: 9 4.323 1.447 0.350 0.319 0.875 0.125 N 1.091 Z: 8 4.265 1.437 0.496 0.363 0.714 0.429 O 1.216 Z: 7 2.897 1.708 0.266 0.307 0.500 0.333 O 1.356 7 residues pruned to eliminate duplicates Z: 15 5.972 1.571 0.365 0.247 0.786 0.286 CB 1.268 Z: 6 4.201 1.139 0.605 0.663 1.000 0.800 N 0.884 Z: 7 2.915 1.342 0.226 0.371 1.000 0.333 CB 0.830 12 residues pruned to eliminate duplicates Z: 8 2.409 1.429 0.520 0.231 0.571 0.143 N 1.004 8 residues pruned to eliminate duplicates Z: 8 6.072 1.769 0.119 0.370 1.000 0.571 CB 1.333 9 residues pruned to eliminate duplicates Z: 6 3.219 1.558 0.896 0.230 0.600 0.000 N 1.113 Z: 9 4.931 1.315 0.459 0.743 0.875 0.375 CB 0.836 Z: 8 5.157 1.312 0.682 0.691 1.000 0.429 CB 0.742 8 residues pruned to eliminate duplicates Z: 6 6.455 1.392 0.717 0.732 0.800 0.600 O 1.226 Z: 6 3.316 1.720 0.243 0.416 0.600 0.400 O 1.262 Z: 6 4.073 1.641 0.899 0.275 0.600 0.000 N 1.256 6 residues pruned to eliminate duplicates Z: 7 5.276 1.545 0.343 0.528 0.833 0.333 O 1.212 5 residues pruned to eliminate duplicates Z: 6 4.499 1.531 0.581 0.543 0.800 0.200 O 0.996 Z: 7 7.642 1.615 0.761 0.500 0.833 0.333 O 1.316 13 residues pruned to eliminate duplicates Z: 6 3.343 1.614 0.605 0.258 0.600 0.000 O 1.269 6 residues pruned to eliminate duplicates 6 1.049 1.624 0.788 0.100 0.200 0.000 N 1.346 ? 6 1.850 1.350 0.730 0.429 0.400 0.000 CB 0.953 ? Z: 8 4.080 1.365 0.274 0.611 0.857 0.429 N 0.931 Z: 8 11.903 1.875 0.437 0.723 0.857 0.429 CB 1.593 7 residues pruned to eliminate duplicates Z: 7 10.880 2.106 0.355 0.679 0.833 0.500 CB 1.584 8 residues pruned to eliminate duplicates Z: 7 10.341 2.069 0.679 0.732 0.667 0.667 CB 1.480 7 residues pruned to eliminate duplicates Z: 7 11.998 2.105 0.362 0.747 0.833 0.667 O 1.644 7 residues pruned to eliminate duplicates Z: 8 10.268 1.964 0.368 0.786 0.857 0.857 CB 1.311 8 residues pruned to eliminate duplicates Z: 14 5.829 1.634 0.726 0.259 0.615 0.308 CB 1.228 12 residues pruned to eliminate duplicates Z: 13 9.089 1.678 0.471 0.557 0.750 0.667 O 1.340 13 residues pruned to eliminate duplicates Z: 8 2.522 1.592 0.057 0.248 0.571 0.143 N 1.325 7 residues pruned to eliminate duplicates Z: 6 4.415 1.612 0.403 0.507 0.800 0.400 O 1.084 6 residues pruned to eliminate duplicates Z: 6 6.862 1.688 0.627 0.517 0.800 0.200 CB 1.373 7 residues pruned to eliminate duplicates Z: 9 12.609 1.976 0.346 0.626 1.000 0.875 CB 1.488 Z: 8 13.324 1.997 0.372 0.720 1.000 0.714 CB 1.506 8 residues pruned to eliminate duplicates Z: 7 9.794 2.046 0.290 0.708 0.833 0.667 CB 1.506 7 residues pruned to eliminate duplicates Z: 8 7.268 2.008 0.260 0.508 0.714 0.714 CB 1.507 8 residues pruned to eliminate duplicates Z: 7 8.131 2.037 0.741 0.482 0.667 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 9 8.076 1.927 0.413 0.463 0.750 0.500 CB 1.452 8 residues pruned to eliminate duplicates Z: 6 12.173 1.992 0.456 0.829 1.000 0.800 CB 1.412 7 residues pruned to eliminate duplicates Z: 7 8.651 1.769 0.504 0.702 0.833 0.833 N 1.326 9 residues pruned to eliminate duplicates Z: 7 6.052 1.392 0.292 0.783 1.000 0.333 O 1.071 7 residues pruned to eliminate duplicates Z: 7 6.188 1.756 0.035 0.605 1.000 0.333 CB 1.258 7 residues pruned to eliminate duplicates Z: 9 7.739 1.783 0.469 0.734 0.750 0.625 CB 1.129 Z: 7 11.995 2.014 0.726 0.780 0.667 0.500 CB 1.651 9 residues pruned to eliminate duplicates Z: 7 8.412 1.896 0.438 0.734 0.667 0.333 CB 1.531 7 residues pruned to eliminate duplicates Z: 7 13.090 2.075 0.406 0.561 1.000 0.667 CB 1.727 7 residues pruned to eliminate duplicates Z: 10 10.070 2.097 0.277 0.355 0.889 0.556 CB 1.649 19 residues pruned to eliminate duplicates Z: 9 6.453 1.914 0.359 0.485 0.750 0.500 CB 1.187 14 residues pruned to eliminate duplicates Z: 6 5.739 1.464 0.370 0.786 1.000 0.600 O 0.995 6 residues pruned to eliminate duplicates Z: 13 13.680 2.164 0.436 0.362 0.833 0.333 O 1.771 13 residues pruned to eliminate duplicates Z: 11 11.893 2.121 0.543 0.384 0.800 0.300 O 1.625 11 residues pruned to eliminate duplicates Z: 14 13.243 2.121 0.619 0.492 0.692 0.385 CB 1.557 13 residues pruned to eliminate duplicates Z: 9 8.084 1.793 0.426 0.580 0.875 0.500 CB 1.183 6 residues pruned to eliminate duplicates Z: 7 6.156 1.324 0.653 0.684 0.833 0.667 C 1.164 7 residues pruned to eliminate duplicates Z: 7 5.780 1.813 0.497 0.447 0.667 0.167 CB 1.377 Z: 8 7.029 1.817 0.334 0.664 0.857 0.714 CB 1.099 6 residues pruned to eliminate duplicates Z: 7 5.536 1.843 0.561 0.702 0.833 0.667 CB 0.784 7 residues pruned to eliminate duplicates Z: 6 3.793 1.887 0.427 0.635 0.800 0.600 CB 0.693 7 residues pruned to eliminate duplicates Z: 10 7.091 1.755 0.490 0.640 0.889 0.333 CB 0.892 9 residues pruned to eliminate duplicates Z: 9 8.074 1.896 0.774 0.748 0.875 0.500 CB 0.777 9 residues pruned to eliminate duplicates Z: 6 4.872 1.998 0.748 0.464 0.800 0.600 CB 0.809 6 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 8 E: 8 F: 6 G: 9 H: 6 I: 8 J: 8 K: 13 L: 6 M: 7 N: 10 O: 17 P: 9 CC for partial structure against native data = 13.53 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.299, Contrast = 0.507, Connect. = 0.649 for dens.mod. cycle 1 = 0.299, Contrast = 0.589, Connect. = 0.676 for dens.mod. cycle 2 = 0.299, Contrast = 0.620, Connect. = 0.702 for dens.mod. cycle 3 = 0.299, Contrast = 0.614, Connect. = 0.708 for dens.mod. cycle 4 = 0.299, Contrast = 0.610, Connect. = 0.712 for dens.mod. cycle 5 = 0.299, Contrast = 0.606, Connect. = 0.716 for dens.mod. cycle 6 = 0.299, Contrast = 0.604, Connect. = 0.717 for dens.mod. cycle 7 = 0.299, Contrast = 0.601, Connect. = 0.720 for dens.mod. cycle 8 = 0.299, Contrast = 0.600, Connect. = 0.722 for dens.mod. cycle 9 = 0.299, Contrast = 0.597, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1092 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.350 1.880 -0.007 0.488 0.600 0.600 CB 1.354 B: 8 9.171 1.893 0.918 0.364 0.714 0.571 N 1.547 8 1.209 1.588 0.282 0.071 0.571 0.286 CB 0.687 ? C: 6 4.264 1.635 0.901 0.100 0.800 0.200 N 1.278 D: 13 5.846 1.875 0.412 0.261 0.583 0.333 CB 1.436 E: 7 2.226 1.720 -0.037 0.290 0.500 0.500 O 1.389 F: 7 2.514 1.625 0.470 0.249 0.667 0.333 CB 0.861 G: 9 3.372 1.665 0.114 0.302 0.750 0.250 CB 1.068 H: 7 9.008 1.858 0.477 0.649 1.000 0.667 CB 1.166 6 residues pruned to eliminate duplicates I: 6 5.289 1.951 0.329 0.488 0.800 0.600 CB 1.155 J: 6 6.918 1.767 0.602 0.691 0.800 0.600 CB 1.147 K: 6 2.405 1.359 0.429 0.368 0.600 0.400 CB 1.064 L: 6 2.584 1.676 0.369 0.337 0.600 0.600 CB 1.002 M: 7 4.894 1.726 0.314 0.338 0.833 0.833 CB 1.262 N: 6 5.636 1.839 0.063 0.534 0.800 0.600 O 1.558 7 residues pruned to eliminate duplicates O: 6 8.532 1.662 0.568 0.784 1.000 0.800 CB 1.139 P: 7 3.480 1.594 0.401 0.248 0.667 0.500 N 1.276 Q: 6 4.481 1.872 0.420 0.684 0.800 0.400 CB 0.796 R: 10 2.307 1.683 0.223 0.195 0.556 0.333 CB 0.968 S: 10 4.074 1.617 0.330 0.391 0.556 0.333 CB 1.276 T: 6 5.344 1.759 0.701 0.348 0.800 0.800 N 1.177 U: 6 2.418 1.595 0.997 0.299 0.400 0.400 N 1.062 6 1.868 1.443 0.283 0.273 0.600 0.400 N 0.972 ? V: 9 2.244 1.419 0.290 0.311 0.625 0.250 CB 0.855 W: 6 2.551 1.467 0.002 0.433 0.800 0.400 CB 1.040 X: 7 2.558 1.378 0.226 0.278 0.667 0.500 O 1.192 Y: 8 3.750 1.686 0.243 0.156 0.714 0.429 CB 1.445 6 residues pruned to eliminate duplicates Z: 13 10.050 1.967 0.306 0.287 0.917 0.500 CB 1.565 10 residues pruned to eliminate duplicates Z: 9 3.617 1.652 -0.203 0.391 0.875 0.875 CB 1.245 Z: 9 5.717 1.793 0.444 0.303 0.625 0.250 CB 1.556 Z: 8 3.157 1.812 0.101 0.382 0.571 0.286 CB 1.187 Z: 7 3.149 1.620 -0.062 0.245 0.833 0.500 N 1.364 7 residues pruned to eliminate duplicates 6 1.391 1.658 0.499 0.257 0.600 0.600 N 0.551 ? Z: 8 3.069 1.668 0.275 0.237 0.714 0.429 N 1.036 Z: 8 2.640 1.301 0.429 0.355 0.714 0.571 N 0.878 Z: 10 4.717 1.394 0.591 0.361 0.778 0.444 CB 1.060 Z: 7 8.120 1.990 0.267 0.601 1.000 0.500 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 2.693 1.847 0.582 0.217 0.571 0.286 CB 0.850 Z: 6 2.018 1.535 0.078 0.410 0.600 0.600 CB 0.999 Z: 8 2.644 1.599 0.201 0.317 0.571 0.429 CB 1.115 Z: 10 3.474 1.530 0.587 0.330 0.556 0.222 CB 1.035 Z: 6 5.465 1.525 1.129 0.700 0.600 0.600 CB 1.046 Z: 9 2.954 1.617 0.328 0.269 0.625 0.500 N 1.012 Z: 6 2.201 1.729 0.339 0.685 1.000 0.800 CB 0.359 6 residues pruned to eliminate duplicates Z: 7 3.746 1.295 0.781 0.371 0.667 0.167 CA 1.142 Z: 9 3.111 1.435 0.358 0.384 0.625 0.500 N 1.022 Z: 7 3.182 1.413 0.396 0.358 0.667 0.667 N 1.151 Z: 6 2.703 1.040 0.950 0.492 0.800 0.600 CA 0.751 Z: 7 3.912 1.350 0.142 0.610 0.833 0.833 O 1.120 Z: 10 3.754 1.332 0.261 0.205 0.889 0.556 CB 1.189 Z: 7 3.029 1.444 0.104 0.528 0.833 0.667 CB 0.905 Z: 6 5.389 1.727 0.417 0.391 0.800 0.600 CB 1.382 Z: 6 2.262 1.705 0.455 0.100 0.600 0.400 CB 1.132 Z: 6 5.593 1.508 0.620 0.581 0.800 0.400 CB 1.184 7 residues pruned to eliminate duplicates Z: 15 11.932 1.891 0.662 0.411 0.857 0.214 N 1.299 16 residues pruned to eliminate duplicates Z: 6 2.525 1.753 0.707 0.343 0.400 0.400 CB 1.119 Z: 7 2.906 1.629 0.022 0.210 0.833 0.333 CB 1.205 Z: 6 2.993 1.666 0.130 0.126 0.800 0.200 O 1.419 6 1.751 1.334 -0.147 0.297 0.800 0.400 CB 1.079 ? Z: 12 4.006 1.635 0.111 0.208 0.727 0.545 CB 1.291 Z: 6 3.775 1.700 0.429 0.312 0.600 0.400 CB 1.426 Z: 6 3.335 1.519 0.129 0.416 0.800 0.600 N 1.188 Z: 7 3.632 1.256 0.214 0.778 1.000 0.667 CB 0.761 Z: 7 3.296 1.333 0.030 0.531 0.833 0.667 O 1.141 Z: 6 3.274 1.450 0.465 0.406 0.600 0.600 O 1.268 Z: 8 2.207 1.714 -0.163 0.408 0.714 0.571 CB 0.896 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.151 1.757 0.253 0.319 0.600 0.200 CB 1.302 Z: 6 4.046 1.682 0.455 0.294 0.800 0.400 CB 1.164 6 residues pruned to eliminate duplicates Z: 6 5.231 1.603 0.419 0.437 0.800 0.600 N 1.372 Z: 8 7.100 1.568 0.329 0.476 1.000 0.571 N 1.320 6 residues pruned to eliminate duplicates Z: 6 4.444 1.805 0.309 0.433 0.800 0.000 CB 1.127 8 residues pruned to eliminate duplicates Z: 6 4.235 1.576 0.249 0.530 1.000 0.400 CB 0.934 6 residues pruned to eliminate duplicates Z: 9 6.572 1.809 0.285 0.276 1.000 0.375 CB 1.288 7 residues pruned to eliminate duplicates Z: 9 4.385 1.473 0.443 0.481 0.625 0.250 CB 1.189 Z: 8 5.127 1.403 0.546 0.709 1.000 0.714 CB 0.739 9 residues pruned to eliminate duplicates Z: 10 7.000 1.475 0.688 0.581 0.778 0.333 CB 1.115 9 residues pruned to eliminate duplicates Z: 10 4.513 1.445 0.549 0.582 0.667 0.333 CB 0.931 10 residues pruned to eliminate duplicates Z: 8 4.241 1.496 0.351 0.380 0.857 0.429 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 2.141 1.515 0.242 0.393 0.600 0.400 CB 0.950 6 residues pruned to eliminate duplicates Z: 10 3.080 1.836 0.183 0.165 0.667 0.333 CB 1.067 Z: 7 4.633 1.296 0.381 0.817 0.833 0.667 CB 0.963 7 residues pruned to eliminate duplicates Z: 7 3.921 1.382 0.507 0.619 0.667 0.667 CB 1.031 Z: 7 5.111 1.619 0.655 0.429 0.667 0.333 O 1.257 Z: 6 4.217 1.278 0.688 0.736 0.800 0.600 O 0.884 Z: 6 2.084 1.592 0.045 0.398 0.600 0.400 CB 1.039 11 residues pruned to eliminate duplicates Z: 8 13.595 2.028 0.627 0.754 0.857 0.714 CB 1.448 Z: 8 13.256 2.006 0.595 0.771 0.857 0.714 CB 1.437 8 residues pruned to eliminate duplicates Z: 8 11.131 2.056 0.343 0.722 0.857 0.857 CB 1.454 8 residues pruned to eliminate duplicates Z: 8 15.846 1.970 0.724 0.800 0.857 0.571 CB 1.583 8 residues pruned to eliminate duplicates Z: 7 8.258 1.646 0.816 0.724 0.833 0.667 CB 1.106 6 residues pruned to eliminate duplicates Z: 6 12.813 1.936 0.553 0.836 1.000 1.000 O 1.426 6 residues pruned to eliminate duplicates Z: 11 5.025 1.888 0.638 0.103 0.600 0.300 CB 1.419 11 residues pruned to eliminate duplicates Z: 11 3.807 1.495 0.553 0.233 0.600 0.400 CB 1.180 Z: 6 2.069 1.459 -0.049 0.658 0.600 0.000 O 0.960 Z: 6 5.448 1.670 0.384 0.583 0.800 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 10 7.709 1.436 0.361 0.874 0.889 0.889 CB 1.077 Z: 6 12.170 1.852 0.612 0.805 1.000 1.000 CB 1.396 6 residues pruned to eliminate duplicates Z: 6 13.011 1.847 0.687 0.822 1.000 1.000 N 1.413 6 residues pruned to eliminate duplicates Z: 6 7.920 1.786 0.838 0.504 0.800 0.600 CB 1.343 6 residues pruned to eliminate duplicates Z: 6 2.938 1.443 0.512 0.145 0.800 0.600 O 1.166 6 1.962 1.671 -0.155 0.381 0.600 0.200 O 1.176 ? Z: 6 3.480 1.525 0.103 0.768 0.800 0.200 N 0.913 Z: 9 14.030 1.813 0.678 0.782 0.875 0.625 O 1.454 6 residues pruned to eliminate duplicates Z: 7 10.473 2.092 0.372 0.736 0.833 0.500 CB 1.446 7 residues pruned to eliminate duplicates Z: 9 11.824 2.316 0.243 0.384 0.875 0.500 CB 1.877 9 residues pruned to eliminate duplicates Z: 10 12.761 2.397 0.485 0.273 0.778 0.444 CB 1.988 14 residues pruned to eliminate duplicates Z: 9 13.504 2.231 0.409 0.520 0.875 0.500 CB 1.701 9 residues pruned to eliminate duplicates Z: 7 5.772 1.857 0.215 0.451 0.833 0.667 N 1.318 Z: 11 11.111 1.852 0.329 0.645 0.900 0.500 CB 1.386 13 residues pruned to eliminate duplicates Z: 6 5.977 1.743 0.365 0.733 0.800 0.600 N 1.140 6 residues pruned to eliminate duplicates Z: 10 10.436 2.200 0.372 0.338 0.778 0.222 CB 1.768 10 residues pruned to eliminate duplicates Z: 12 17.484 2.193 0.701 0.417 0.909 0.364 CB 1.696 12 residues pruned to eliminate duplicates Z: 11 13.479 2.172 0.472 0.457 0.800 0.300 CB 1.740 11 residues pruned to eliminate duplicates Z: 16 12.647 1.942 0.499 0.386 0.800 0.400 N 1.583 16 residues pruned to eliminate duplicates Z: 15 14.963 2.030 0.433 0.487 0.857 0.500 CB 1.624 15 residues pruned to eliminate duplicates Z: 15 10.136 2.033 0.043 0.459 0.857 0.500 CB 1.554 15 residues pruned to eliminate duplicates Z: 16 17.142 2.020 0.387 0.504 0.933 0.467 CB 1.685 16 residues pruned to eliminate duplicates Z: 6 4.263 1.802 0.365 0.563 0.600 0.200 N 1.215 Z: 9 6.826 1.714 0.256 0.673 1.000 0.500 CB 0.956 12 residues pruned to eliminate duplicates Z: 8 7.628 1.809 0.295 0.761 1.000 0.429 CB 0.976 9 residues pruned to eliminate duplicates Z: 9 7.243 1.735 0.407 0.729 1.000 0.625 CB 0.853 9 residues pruned to eliminate duplicates Z: 10 4.844 1.738 0.982 0.562 0.444 0.333 CB 0.993 9 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 8 E: 7 F: 6 G: 8 H: 9 I: 9 J: 7 K: 7 L: 9 M: 7 N: 6 O: 10 P: 19 CC for partial structure against native data = 13.64 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.299, Contrast = 0.487, Connect. = 0.646 for dens.mod. cycle 1 = 0.299, Contrast = 0.572, Connect. = 0.672 for dens.mod. cycle 2 = 0.299, Contrast = 0.608, Connect. = 0.702 for dens.mod. cycle 3 = 0.299, Contrast = 0.603, Connect. = 0.709 for dens.mod. cycle 4 = 0.299, Contrast = 0.599, Connect. = 0.712 for dens.mod. cycle 5 = 0.299, Contrast = 0.597, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.595, Connect. = 0.717 for dens.mod. cycle 7 = 0.299, Contrast = 0.594, Connect. = 0.720 for dens.mod. cycle 8 = 0.299, Contrast = 0.593, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.592, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1076 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.781 1.960 0.055 0.768 1.000 0.800 CB 1.498 B: 6 2.668 1.527 0.386 0.296 0.600 0.400 CB 1.180 C: 6 8.281 1.797 0.322 0.767 1.000 0.800 CB 1.230 D: 9 4.004 1.412 0.546 0.542 0.625 0.375 CB 0.996 E: 7 8.297 1.896 0.761 0.458 0.667 0.333 N 1.587 F: 6 5.725 1.969 0.279 0.794 0.800 0.800 CB 0.982 G: 7 7.962 1.771 0.137 0.662 1.000 1.000 CB 1.389 6 residues pruned to eliminate duplicates H: 7 4.290 1.849 0.366 0.340 0.667 0.500 CA 1.238 I: 7 2.685 1.611 0.433 0.209 0.500 0.333 O 1.340 J: 7 4.870 1.706 0.005 0.556 0.833 0.500 O 1.318 K: 12 6.391 1.979 0.594 0.387 0.636 0.545 CB 1.083 L: 9 3.697 1.868 0.626 0.233 0.500 0.375 N 1.175 M: 12 5.449 1.763 0.371 0.372 0.545 0.273 N 1.429 13 residues pruned to eliminate duplicates N: 10 5.362 1.587 0.226 0.618 0.889 0.667 CB 0.924 O: 13 5.841 1.710 0.061 0.409 0.833 0.750 N 1.227 P: 7 3.014 1.684 0.073 0.260 0.667 0.333 O 1.345 Q: 8 3.233 1.589 0.054 0.416 0.714 0.571 CB 1.115 R: 9 5.005 1.666 0.125 0.632 0.750 0.625 N 1.112 7 residues pruned to eliminate duplicates S: 14 3.799 1.462 0.156 0.260 0.769 0.231 CB 1.066 T: 8 5.197 1.643 0.247 0.591 0.714 0.286 CB 1.231 U: 6 7.673 1.813 0.979 0.525 0.600 0.400 O 1.555 V: 8 5.079 1.793 -0.008 0.501 0.714 0.429 CB 1.510 W: 6 2.380 1.389 0.523 0.579 0.600 0.400 O 0.778 X: 6 3.210 1.403 0.564 0.300 0.800 0.400 CB 1.023 Y: 6 4.750 1.557 0.046 0.752 1.000 0.600 CB 1.041 Z: 7 4.327 1.572 0.020 0.394 1.000 0.333 CB 1.232 Z: 8 10.107 1.924 0.664 0.500 0.714 0.571 O 1.671 Z: 11 3.613 1.688 -0.050 0.330 0.700 0.500 CB 1.226 Z: 6 2.281 1.723 0.594 0.611 0.600 0.600 CB 0.557 6 residues pruned to eliminate duplicates Z: 6 2.527 1.657 0.309 0.300 0.600 0.400 O 1.086 Z: 8 4.091 1.449 0.542 0.405 0.714 0.286 CB 1.070 Z: 6 4.620 1.511 0.069 0.704 1.000 0.600 N 1.062 Z: 6 5.256 1.305 0.941 0.551 0.800 0.200 CB 1.104 Z: 10 4.620 1.757 0.119 0.311 0.778 0.556 O 1.241 Z: 6 3.428 1.376 0.737 0.331 0.800 0.200 CB 0.965 Z: 8 5.116 1.651 -0.033 0.601 0.857 0.714 CB 1.284 6 residues pruned to eliminate duplicates Z: 7 2.184 1.348 0.119 0.461 0.667 0.667 N 0.923 Z: 8 3.961 1.717 0.066 0.313 0.714 0.286 O 1.410 Z: 11 5.660 1.709 0.030 0.506 0.900 0.300 CB 1.124 16 residues pruned to eliminate duplicates Z: 7 4.498 1.598 0.219 0.392 0.833 0.333 O 1.268 6 1.974 1.102 0.003 0.744 0.800 0.600 O 0.802 ? Z: 7 3.533 1.643 0.405 0.238 0.667 0.500 CB 1.271 8 1.513 1.408 0.140 0.071 0.714 0.429 CB 0.873 ? Z: 9 4.540 1.745 -0.072 0.314 0.875 0.375 N 1.391 9 residues pruned to eliminate duplicates Z: 6 4.250 1.633 0.113 0.489 0.800 0.600 O 1.322 6 residues pruned to eliminate duplicates 6 1.924 1.487 -0.029 0.300 0.800 0.600 CB 0.931 ? Z: 6 2.708 1.161 0.592 0.566 0.800 0.400 N 0.768 Z: 7 5.052 1.560 0.381 0.254 1.000 0.333 N 1.269 Z: 7 4.352 1.369 0.829 0.353 0.667 0.333 N 1.248 Z: 7 3.151 1.541 0.072 0.246 0.833 0.500 CB 1.252 Z: 6 2.945 1.356 0.191 0.510 0.800 0.800 N 1.010 Z: 8 6.854 1.421 0.419 0.575 1.000 0.571 O 1.195 Z: 6 3.240 1.168 0.604 0.464 0.800 0.400 CB 1.003 Z: 6 10.040 2.169 0.430 0.696 0.800 0.600 CB 1.512 Z: 8 2.225 1.407 0.445 0.131 0.571 0.429 N 1.146 Using tripeptides from previous cycle as seeds Z: 6 2.096 1.425 0.333 0.580 0.800 0.400 CB 0.571 Z: 6 2.546 1.539 0.265 0.379 0.600 0.400 O 1.108 Z: 7 8.858 1.694 0.328 0.603 1.000 0.667 N 1.458 Z: 7 8.003 1.635 0.476 0.466 1.000 0.500 O 1.401 7 residues pruned to eliminate duplicates Z: 6 4.044 1.726 0.339 0.348 0.800 0.200 N 1.154 6 residues pruned to eliminate duplicates Z: 7 7.151 1.755 0.281 0.423 1.000 0.333 CB 1.407 7 residues pruned to eliminate duplicates Z: 7 3.746 1.318 0.455 0.373 1.000 0.333 CB 0.914 Z: 7 3.080 1.196 0.553 0.616 1.000 0.500 CB 0.607 Z: 6 3.526 1.161 0.318 0.828 1.000 0.800 CB 0.775 6 residues pruned to eliminate duplicates Z: 6 3.538 1.473 0.030 0.675 1.000 0.400 O 0.888 Z: 6 3.371 1.502 0.471 0.405 0.800 0.000 O 0.942 6 residues pruned to eliminate duplicates Z: 7 5.984 1.255 0.943 0.766 1.000 0.667 O 0.791 Z: 8 14.406 2.060 0.661 0.776 0.857 0.571 CB 1.455 Z: 8 7.543 1.917 0.483 0.622 0.714 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 9 9.559 1.876 0.545 0.478 0.750 0.625 N 1.590 9 residues pruned to eliminate duplicates Z: 7 10.624 1.946 0.452 0.639 1.000 0.500 CB 1.348 7 residues pruned to eliminate duplicates Z: 8 10.202 2.028 0.667 0.662 0.857 0.429 CB 1.146 7 residues pruned to eliminate duplicates Z: 8 11.032 1.994 0.413 0.789 0.857 0.714 CB 1.339 9 residues pruned to eliminate duplicates Z: 12 7.995 1.689 0.431 0.688 0.818 0.455 CB 1.026 10 residues pruned to eliminate duplicates 6 1.579 1.498 0.724 0.100 0.400 0.200 N 1.140 ? Z: 6 5.221 1.778 0.136 0.662 0.800 0.600 CB 1.243 Z: 6 4.728 1.725 0.296 0.557 0.800 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 6 5.938 1.761 0.170 0.641 0.800 0.400 CB 1.412 7 residues pruned to eliminate duplicates Z: 8 7.587 1.613 0.288 0.725 0.857 0.857 O 1.315 Z: 7 11.219 1.842 0.508 0.787 1.000 1.000 CB 1.282 15 residues pruned to eliminate duplicates Z: 6 9.145 1.550 0.819 0.772 1.000 0.800 N 1.141 6 residues pruned to eliminate duplicates Z: 15 16.486 2.109 0.331 0.510 0.857 0.357 CB 1.813 16 residues pruned to eliminate duplicates Z: 9 10.910 1.925 0.551 0.731 0.750 0.500 CB 1.400 8 residues pruned to eliminate duplicates Z: 7 14.072 1.963 0.718 0.807 1.000 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 7 7.398 2.045 0.826 0.648 0.667 0.167 CB 1.056 7 residues pruned to eliminate duplicates Z: 17 12.988 2.003 0.559 0.362 0.688 0.188 N 1.756 17 residues pruned to eliminate duplicates Z: 11 13.134 2.373 0.477 0.416 0.700 0.300 CB 1.848 12 residues pruned to eliminate duplicates Z: 8 11.483 2.038 0.647 0.545 0.857 0.429 CB 1.443 8 residues pruned to eliminate duplicates Z: 6 9.368 2.239 0.264 0.559 0.800 0.400 O 1.748 6 residues pruned to eliminate duplicates Z: 11 10.732 2.398 0.248 0.361 0.700 0.300 CB 1.880 11 residues pruned to eliminate duplicates Z: 11 12.408 2.218 0.471 0.308 0.800 0.200 O 1.861 11 residues pruned to eliminate duplicates Z: 13 14.687 2.264 0.467 0.443 0.833 0.250 CB 1.625 13 residues pruned to eliminate duplicates Z: 12 11.314 1.752 0.442 0.648 0.818 0.545 CB 1.438 8 residues pruned to eliminate duplicates Z: 11 10.354 1.714 0.488 0.650 0.800 0.600 CB 1.396 10 residues pruned to eliminate duplicates Z: 13 8.769 1.677 0.560 0.527 0.833 0.583 CB 1.131 13 residues pruned to eliminate duplicates Z: 6 4.892 1.504 0.541 0.457 0.800 0.800 O 1.233 6 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 8 E: 10 F: 6 G: 8 H: 6 I: 7 J: 7 K: 6 L: 7 M: 6 N: 7 O: 18 CC for partial structure against native data = 12.64 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.299, Contrast = 0.480, Connect. = 0.652 for dens.mod. cycle 1 = 0.299, Contrast = 0.563, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.597, Connect. = 0.699 for dens.mod. cycle 3 = 0.299, Contrast = 0.593, Connect. = 0.706 for dens.mod. cycle 4 = 0.299, Contrast = 0.591, Connect. = 0.710 for dens.mod. cycle 5 = 0.299, Contrast = 0.589, Connect. = 0.713 for dens.mod. cycle 6 = 0.299, Contrast = 0.588, Connect. = 0.716 for dens.mod. cycle 7 = 0.299, Contrast = 0.587, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.587, Connect. = 0.720 for dens.mod. cycle 9 = 0.299, Contrast = 0.586, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1061 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.016 1.689 0.111 0.329 0.714 0.429 CB 1.026 B: 7 3.697 1.803 -0.009 0.465 0.833 0.500 CB 1.050 8 residues pruned to eliminate duplicates C: 7 11.327 2.027 0.889 0.784 1.000 0.833 CB 0.940 D: 7 8.947 2.403 0.068 0.672 0.833 0.667 CB 1.457 E: 9 11.840 2.179 0.513 0.489 0.875 0.500 CB 1.467 F: 13 6.226 1.842 0.104 0.409 0.750 0.333 CB 1.297 G: 12 9.830 1.955 0.329 0.412 0.727 0.364 CB 1.720 10 residues pruned to eliminate duplicates H: 7 8.941 1.722 0.171 0.764 1.000 0.500 CB 1.433 I: 10 7.553 1.409 0.987 0.687 0.667 0.444 CB 1.137 J: 9 9.495 1.915 0.790 0.779 0.750 0.375 CB 1.022 9 residues pruned to eliminate duplicates K: 7 10.326 1.716 0.486 0.804 1.000 0.833 O 1.268 L: 6 4.199 1.688 0.442 0.411 0.600 0.400 CB 1.412 M: 9 3.808 1.604 0.390 0.267 0.625 0.500 O 1.259 N: 10 8.747 1.941 0.005 0.701 1.000 0.444 CB 1.244 9 residues pruned to eliminate duplicates O: 9 8.179 2.033 0.189 0.549 0.750 0.625 CB 1.521 9 residues pruned to eliminate duplicates P: 7 5.479 1.682 0.123 0.563 0.833 0.667 CB 1.337 Q: 7 5.735 1.756 0.436 0.344 0.833 0.500 N 1.320 R: 7 4.629 1.607 0.167 0.573 1.000 0.500 CB 0.939 S: 10 3.115 1.806 -0.071 0.301 0.667 0.333 CB 1.158 T: 6 2.233 1.593 0.334 0.201 0.600 0.200 O 1.117 U: 9 3.944 1.594 0.355 0.200 0.625 0.500 N 1.475 V: 12 11.649 2.010 0.336 0.427 0.818 0.545 CB 1.723 12 residues pruned to eliminate duplicates W: 6 4.388 1.332 0.546 0.560 1.000 0.600 CB 0.898 X: 13 5.183 1.721 0.349 0.289 0.750 0.500 CB 1.089 Y: 8 3.652 1.734 0.094 0.393 0.571 0.286 CB 1.426 Z: 6 2.235 1.397 0.462 0.100 1.000 0.400 CB 0.816 Z: 6 6.390 1.573 0.564 0.460 1.000 0.400 O 1.210 Z: 6 4.316 1.619 0.209 0.411 0.800 0.600 O 1.352 Z: 9 4.874 1.643 0.509 0.280 0.750 0.250 CB 1.188 9 residues pruned to eliminate duplicates Z: 6 3.092 1.642 0.630 0.100 0.800 0.600 CB 1.076 Z: 6 3.390 1.689 0.346 0.492 0.800 0.600 CB 0.840 Z: 7 16.520 2.146 0.441 0.772 1.000 1.000 O 1.715 7 residues pruned to eliminate duplicates Z: 9 3.836 1.576 0.352 0.343 0.625 0.500 CB 1.207 Z: 11 4.497 1.759 -0.036 0.445 0.700 0.400 CB 1.267 10 residues pruned to eliminate duplicates Z: 12 6.477 1.416 0.985 0.498 0.636 0.455 N 1.093 8 residues pruned to eliminate duplicates Z: 9 12.031 1.954 0.671 0.350 1.000 0.625 CB 1.532 Z: 7 4.507 1.717 0.397 0.385 0.667 0.333 N 1.300 7 1.714 1.234 0.226 0.326 0.667 0.500 CB 0.840 ? Z: 7 5.583 1.827 0.226 0.308 0.833 0.500 O 1.511 8 residues pruned to eliminate duplicates Z: 15 6.149 1.915 0.555 0.230 0.500 0.214 CB 1.513 15 residues pruned to eliminate duplicates Z: 14 5.322 1.691 -0.003 0.360 0.846 0.538 CB 1.203 Z: 9 5.244 1.649 0.438 0.579 0.750 0.500 CB 0.966 Z: 6 3.057 1.695 0.677 0.252 0.600 0.400 CB 1.066 Z: 8 5.612 1.788 0.027 0.608 1.000 0.571 CB 1.042 Z: 8 3.462 1.639 0.437 0.438 0.571 0.286 CB 1.036 5 residues pruned to eliminate duplicates Z: 6 5.507 1.728 0.055 0.600 1.000 0.600 CB 1.228 8 1.547 1.254 0.534 0.214 0.714 0.571 CB 0.596 ? Z: 7 4.453 1.564 0.595 0.312 0.833 0.500 CB 1.077 Z: 6 4.159 1.783 0.163 0.802 1.000 0.800 CB 0.689 Z: 6 2.508 1.208 0.909 0.312 0.800 0.200 CB 0.750 Z: 6 3.717 1.199 0.566 0.741 0.800 0.600 N 0.891 Z: 7 5.115 1.487 0.146 0.558 1.000 0.667 O 1.158 6 1.339 1.383 -0.050 0.284 0.600 0.600 CB 0.969 ? Z: 6 2.114 1.570 -0.190 0.442 0.800 0.800 CB 0.987 Z: 6 6.277 1.326 0.720 0.596 1.000 0.400 CB 1.124 Z: 6 2.594 1.598 0.229 0.424 0.800 0.600 N 0.799 6 1.511 1.423 0.201 0.118 0.600 0.200 CB 1.065 ? Z: 12 6.671 1.541 0.468 0.308 0.909 0.455 CB 1.211 Z: 6 3.925 1.219 0.240 0.772 1.000 0.800 CB 0.913 Using tripeptides from previous cycle as seeds Z: 7 2.040 1.190 0.118 0.281 1.000 0.667 CB 0.802 6 residues pruned to eliminate duplicates Z: 7 7.963 1.762 0.148 0.798 1.000 0.667 CB 1.239 7 residues pruned to eliminate duplicates Z: 9 4.699 1.692 -0.006 0.448 0.750 0.625 O 1.389 7 residues pruned to eliminate duplicates Z: 7 8.022 1.696 0.167 0.716 1.000 0.833 O 1.360 8 residues pruned to eliminate duplicates 6 1.820 1.598 -0.083 0.366 0.600 0.000 N 1.069 ? Z: 6 3.655 1.602 0.545 0.218 0.800 0.200 N 1.149 6 residues pruned to eliminate duplicates Z: 11 9.080 1.973 0.083 0.532 0.800 0.400 CB 1.628 10 residues pruned to eliminate duplicates Z: 6 3.977 1.577 0.101 0.443 0.800 0.200 O 1.359 Z: 7 9.366 2.051 0.605 0.571 0.833 0.667 O 1.302 7 residues pruned to eliminate duplicates Z: 10 7.231 1.901 0.404 0.451 0.667 0.444 CB 1.425 10 residues pruned to eliminate duplicates Z: 10 8.562 1.990 0.363 0.439 0.778 0.444 CB 1.440 10 residues pruned to eliminate duplicates Z: 8 6.657 2.218 0.056 0.480 0.714 0.429 CB 1.535 8 residues pruned to eliminate duplicates Z: 7 6.481 1.920 0.374 0.416 0.833 0.500 CB 1.315 Z: 6 9.227 1.958 0.280 0.533 1.000 0.800 CB 1.593 26 residues pruned to eliminate duplicates Z: 6 8.507 2.117 0.227 0.469 1.000 0.600 CB 1.511 5 residues pruned to eliminate duplicates Z: 7 2.801 1.104 0.532 0.697 0.833 0.500 CB 0.678 Z: 6 2.541 1.377 0.223 0.799 1.000 0.600 CB 0.519 4 residues pruned to eliminate duplicates Z: 6 4.460 1.396 0.402 0.671 1.000 0.400 O 0.870 Z: 6 7.396 1.598 0.689 0.589 1.000 0.200 O 1.126 Z: 6 4.893 1.303 1.118 0.677 0.800 0.600 O 0.842 Z: 7 7.011 1.356 1.020 0.704 0.833 0.500 CB 1.041 6 residues pruned to eliminate duplicates Z: 6 7.923 1.411 0.822 0.766 1.000 0.800 O 1.088 7 residues pruned to eliminate duplicates Z: 9 6.960 1.449 0.489 0.536 1.000 0.375 O 1.101 6 residues pruned to eliminate duplicates Z: 7 4.949 1.475 0.939 0.453 0.667 0.333 O 1.112 7 residues pruned to eliminate duplicates Z: 8 3.596 1.652 0.063 0.445 0.571 0.429 N 1.434 Z: 6 6.794 1.773 0.221 0.727 0.800 0.600 O 1.429 8 residues pruned to eliminate duplicates Z: 6 6.178 1.724 0.471 0.623 0.800 0.600 O 1.213 6 residues pruned to eliminate duplicates Z: 6 6.656 1.739 0.332 0.700 0.800 0.600 O 1.337 6 residues pruned to eliminate duplicates Z: 8 6.377 1.548 0.495 0.707 0.857 0.857 CB 1.007 Z: 7 5.080 1.565 0.139 0.813 1.000 0.833 CB 0.886 7 residues pruned to eliminate duplicates Z: 10 5.634 1.512 0.653 0.466 0.667 0.333 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 5.592 1.495 0.281 0.812 1.000 0.800 CB 0.996 6 residues pruned to eliminate duplicates Z: 12 15.058 2.209 0.404 0.469 0.818 0.364 CB 1.846 10 residues pruned to eliminate duplicates Z: 6 8.914 1.997 0.944 0.685 0.600 0.200 CB 1.444 6 residues pruned to eliminate duplicates Z: 12 10.691 2.229 0.284 0.429 0.636 0.182 CB 1.905 12 residues pruned to eliminate duplicates Z: 15 10.723 2.136 0.410 0.348 0.643 0.071 N 1.746 15 residues pruned to eliminate duplicates Z: 15 13.991 2.177 0.523 0.378 0.714 0.286 CB 1.798 15 residues pruned to eliminate duplicates Z: 9 10.069 1.905 0.392 0.660 0.875 0.375 N 1.322 9 residues pruned to eliminate duplicates Z: 13 13.843 2.247 0.259 0.516 0.833 0.250 CB 1.667 13 residues pruned to eliminate duplicates Z: 14 16.132 2.171 0.370 0.517 0.846 0.308 N 1.748 14 residues pruned to eliminate duplicates Z: 15 16.275 2.112 0.466 0.463 0.857 0.357 CB 1.702 15 residues pruned to eliminate duplicates Z: 12 11.390 2.211 0.486 0.358 0.727 0.273 N 1.675 12 residues pruned to eliminate duplicates Z: 15 16.770 2.162 0.562 0.455 0.857 0.357 CB 1.621 16 residues pruned to eliminate duplicates Z: 9 11.597 1.852 0.214 0.835 1.000 0.750 CB 1.365 8 residues pruned to eliminate duplicates Z: 7 7.594 1.816 0.011 0.799 1.000 0.833 CB 1.300 6 residues pruned to eliminate duplicates Z: 9 3.808 1.537 0.139 0.589 0.625 0.625 O 1.130 9 residues pruned to eliminate duplicates Z: 6 7.220 1.903 0.029 0.838 1.000 1.000 CB 1.233 6 residues pruned to eliminate duplicates 132 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 7 E: 6 F: 7 G: 7 H: 6 I: 8 J: 15 K: 7 L: 6 M: 9 N: 6 O: 8 P: 18 CC for partial structure against native data = 14.33 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.299, Contrast = 0.498, Connect. = 0.653 for dens.mod. cycle 1 = 0.299, Contrast = 0.576, Connect. = 0.671 for dens.mod. cycle 2 = 0.299, Contrast = 0.608, Connect. = 0.700 for dens.mod. cycle 3 = 0.299, Contrast = 0.601, Connect. = 0.706 for dens.mod. cycle 4 = 0.299, Contrast = 0.597, Connect. = 0.712 for dens.mod. cycle 5 = 0.299, Contrast = 0.595, Connect. = 0.716 for dens.mod. cycle 6 = 0.299, Contrast = 0.594, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.594, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.593, Connect. = 0.724 for dens.mod. cycle 9 = 0.299, Contrast = 0.594, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1067 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 294 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.557 1.953 0.484 0.824 0.875 0.750 CB 1.638 B: 7 4.818 1.647 0.013 0.522 1.000 0.500 CB 1.153 C: 6 6.392 1.878 0.363 0.463 0.800 0.400 CB 1.450 D: 6 7.317 2.283 0.471 0.754 0.600 0.600 CB 1.295 E: 9 3.996 1.748 0.574 0.276 0.625 0.375 CB 1.058 F: 10 5.619 1.800 0.500 0.363 0.556 0.222 CB 1.446 G: 6 3.270 1.611 0.183 0.449 0.800 0.400 CB 1.010 H: 6 4.346 1.798 0.186 0.775 0.800 0.600 CB 0.893 I: 6 5.474 1.812 0.043 0.750 0.800 0.600 CB 1.296 6 residues pruned to eliminate duplicates J: 12 7.835 1.899 -0.013 0.533 0.909 0.545 CB 1.343 K: 6 4.288 1.806 0.326 0.414 0.800 0.600 CB 1.095 L: 7 9.027 2.198 0.274 0.763 1.000 0.833 CB 1.042 M: 6 2.394 1.409 0.685 0.743 0.800 0.600 CB 0.454 6 1.546 1.836 -0.107 0.309 0.600 0.400 CB 0.869 ? N: 8 6.883 2.001 0.538 0.491 0.714 0.143 CB 1.195 O: 9 5.874 1.462 0.297 0.665 0.875 0.625 CB 1.074 P: 7 6.530 2.008 0.237 0.657 1.000 0.833 CB 0.928 7 residues pruned to eliminate duplicates Q: 11 6.974 1.648 0.431 0.423 0.900 0.600 CB 1.126 R: 6 2.895 1.700 0.581 0.441 0.600 0.400 CB 0.853 S: 8 3.092 1.641 -0.090 0.468 0.571 0.429 CB 1.415 T: 6 2.772 1.903 -0.308 0.446 0.600 0.400 CB 1.658 U: 10 7.918 1.986 -0.024 0.600 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates V: 9 3.551 1.609 0.037 0.288 0.875 0.500 CB 1.091 6 residues pruned to eliminate duplicates W: 8 3.800 1.725 0.408 0.299 0.571 0.429 N 1.296 X: 7 8.430 1.953 -0.039 0.668 1.000 0.500 CB 1.570 7 residues pruned to eliminate duplicates 8 1.377 1.759 0.502 0.210 0.571 0.286 CB 0.486 ? Y: 11 7.666 1.702 -0.002 0.571 1.000 0.500 CB 1.333 11 residues pruned to eliminate duplicates Z: 10 3.663 1.527 0.199 0.280 0.667 0.556 N 1.282 Z: 6 3.483 1.587 0.153 0.466 0.800 0.600 CB 1.102 Z: 7 3.604 1.856 0.064 0.237 0.833 0.333 CB 1.212 Z: 8 4.963 1.711 0.341 0.336 0.714 0.286 N 1.369 Z: 12 5.093 1.533 0.553 0.255 0.727 0.455 CB 1.175 6 residues pruned to eliminate duplicates Z: 6 4.527 1.927 -0.077 0.697 0.600 0.400 O 1.585 6 residues pruned to eliminate duplicates Z: 7 3.107 1.681 -0.408 0.657 0.833 0.333 CB 1.321 6 residues pruned to eliminate duplicates Z: 8 5.771 1.715 0.303 0.383 0.714 0.429 CB 1.548 Z: 6 2.289 1.314 0.739 0.281 0.800 0.600 CB 0.717 Z: 6 4.394 1.624 0.315 0.306 0.800 0.600 N 1.428 Z: 8 2.960 1.500 0.068 0.430 0.714 0.571 CB 1.052 Z: 15 12.771 1.987 0.565 0.429 0.714 0.571 CB 1.654 8 residues pruned to eliminate duplicates Z: 7 2.229 1.656 -0.183 0.449 0.667 0.333 CB 1.063 7 residues pruned to eliminate duplicates 6 0.953 1.552 0.217 0.100 0.400 0.200 O 0.941 ? 7 1.535 1.554 0.404 0.232 0.500 0.333 N 0.785 ? Z: 6 3.084 1.456 0.485 0.460 0.800 0.600 CB 0.831 Z: 6 2.746 1.293 0.489 0.336 0.800 0.600 CB 0.955 6 1.834 1.258 0.607 0.289 0.600 0.400 CB 0.857 ? Z: 15 6.585 1.548 0.511 0.290 0.786 0.429 CB 1.212 Z: 7 5.237 1.342 0.425 0.606 0.833 0.333 CB 1.213 Z: 7 2.481 1.787 0.395 0.235 0.500 0.500 CB 1.106 Z: 7 2.567 1.413 0.097 0.378 0.833 0.333 CB 0.924 Z: 7 4.135 1.299 0.672 0.487 0.667 0.500 O 1.182 Z: 8 2.170 1.489 0.403 0.204 0.714 0.429 CB 0.781 Z: 10 3.525 1.692 0.092 0.368 0.556 0.444 CB 1.320 Z: 9 4.119 1.289 0.555 0.423 0.750 0.375 CB 1.049 Z: 6 3.231 1.215 0.697 0.636 0.800 0.800 N 0.771 Z: 6 2.798 1.337 0.200 0.321 0.800 0.600 N 1.187 Z: 8 4.657 1.850 0.071 0.360 0.714 0.429 CB 1.447 Z: 6 2.357 1.399 0.243 0.346 0.600 0.400 O 1.194 6 residues pruned to eliminate duplicates Z: 6 2.604 1.534 0.023 0.478 0.600 0.600 CB 1.264 6 residues pruned to eliminate duplicates Z: 6 4.402 1.648 0.882 0.216 0.600 0.200 CB 1.478 Z: 9 2.814 1.795 0.051 0.062 0.625 0.375 CB 1.500 4 residues pruned to eliminate duplicates Z: 6 3.349 1.711 -0.172 0.607 0.800 0.800 CB 1.193 Z: 7 2.666 1.458 0.408 0.275 0.667 0.500 N 1.027 Z: 7 2.511 1.356 0.753 0.161 0.667 0.000 CB 0.979 Z: 11 3.056 1.787 0.006 0.198 0.500 0.300 CB 1.541 9 residues pruned to eliminate duplicates Z: 6 2.618 1.439 0.202 0.422 0.800 0.600 CB 0.918 Using tripeptides from previous cycle as seeds Z: 7 7.260 2.210 0.148 0.520 1.000 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 8 8.928 2.123 0.357 0.488 0.857 0.429 CB 1.383 8 residues pruned to eliminate duplicates Z: 11 6.938 1.816 0.304 0.467 0.800 0.700 CB 1.197 9 residues pruned to eliminate duplicates Z: 7 15.543 2.013 0.737 0.746 1.000 0.667 CB 1.457 7 residues pruned to eliminate duplicates Z: 9 4.980 1.631 0.378 0.523 0.750 0.500 CB 1.021 8 residues pruned to eliminate duplicates Z: 9 3.979 1.569 0.289 0.361 0.625 0.250 O 1.293 9 residues pruned to eliminate duplicates Z: 7 3.112 1.817 0.377 0.267 0.500 0.333 O 1.325 Z: 6 6.025 1.842 0.337 0.406 0.800 0.600 N 1.510 Z: 6 6.565 1.638 0.560 0.307 1.000 0.200 N 1.423 6 residues pruned to eliminate duplicates Z: 7 4.586 1.739 0.327 0.335 0.667 0.500 O 1.459 7 residues pruned to eliminate duplicates Z: 8 12.412 1.635 0.675 0.779 1.000 0.857 O 1.339 Z: 7 8.313 1.849 0.148 0.725 0.833 0.500 O 1.566 7 residues pruned to eliminate duplicates Z: 6 5.315 1.986 -0.112 0.588 0.800 0.400 O 1.550 6 residues pruned to eliminate duplicates Z: 6 2.621 1.684 0.581 0.280 0.400 0.200 O 1.411 6 residues pruned to eliminate duplicates Z: 9 5.794 1.596 0.335 0.429 0.875 0.250 N 1.183 9 residues pruned to eliminate duplicates Z: 8 6.783 1.692 0.108 0.642 0.857 0.714 CB 1.396 8 residues pruned to eliminate duplicates Z: 10 7.661 1.893 -0.033 0.435 0.889 0.444 O 1.678 10 residues pruned to eliminate duplicates Z: 9 6.694 1.902 -0.047 0.465 0.875 0.500 CB 1.547 9 residues pruned to eliminate duplicates Z: 10 8.650 1.930 0.192 0.531 0.778 0.444 O 1.564 17 residues pruned to eliminate duplicates Z: 7 3.011 1.639 0.264 0.429 0.667 0.000 CB 0.958 Z: 8 4.997 1.720 0.174 0.261 0.857 0.286 CB 1.434 7 residues pruned to eliminate duplicates Z: 8 6.845 1.620 0.564 0.531 0.857 0.429 CB 1.155 Z: 7 4.194 1.648 -0.029 0.576 1.000 1.000 O 0.994 5 residues pruned to eliminate duplicates Z: 8 7.943 1.792 0.272 0.560 1.000 0.857 CB 1.242 8 residues pruned to eliminate duplicates Z: 7 4.179 1.296 0.727 0.537 0.833 0.000 O 0.882 Z: 6 4.659 1.559 0.349 0.571 0.800 0.600 O 1.156 6 residues pruned to eliminate duplicates Z: 6 2.076 1.577 0.193 0.370 0.600 0.400 CB 0.946 11 residues pruned to eliminate duplicates Z: 6 3.161 1.188 0.430 0.680 1.000 0.200 CB 0.705 Z: 8 7.831 1.454 0.498 0.528 1.000 0.571 CB 1.321 14 residues pruned to eliminate duplicates Z: 8 6.706 1.475 0.803 0.470 0.714 0.143 CB 1.376 8 residues pruned to eliminate duplicates Z: 6 2.546 1.328 0.650 0.255 0.600 0.200 O 1.148 4 residues pruned to eliminate duplicates Z: 6 5.912 1.383 0.973 0.467 0.800 0.400 CB 1.253 6 residues pruned to eliminate duplicates Z: 7 6.061 1.672 0.287 0.377 1.000 0.333 O 1.311 Z: 6 5.055 1.598 0.244 0.498 1.000 0.400 N 1.139 6 residues pruned to eliminate duplicates Z: 7 4.140 1.568 0.332 0.502 0.833 0.333 N 0.970 7 residues pruned to eliminate duplicates Z: 6 4.609 1.605 0.037 0.640 1.000 0.800 N 1.086 6 residues pruned to eliminate duplicates Z: 8 6.780 1.732 0.061 0.659 1.000 0.571 CB 1.203 Z: 7 6.266 1.797 0.072 0.739 0.833 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 6 9.416 1.894 0.343 0.754 1.000 0.600 CB 1.320 6 residues pruned to eliminate duplicates Z: 6 7.029 1.503 0.887 0.655 1.000 0.600 CB 0.960 Z: 6 6.719 2.159 0.375 0.707 0.600 0.400 O 1.398 6 residues pruned to eliminate duplicates Z: 8 11.667 2.325 0.150 0.450 1.000 0.429 CB 1.737 9 residues pruned to eliminate duplicates Z: 6 12.841 2.250 0.533 0.473 1.000 0.200 CB 1.712 5 residues pruned to eliminate duplicates Z: 10 11.570 2.113 0.739 0.462 0.778 0.444 CB 1.403 10 residues pruned to eliminate duplicates Z: 18 8.807 1.972 0.261 0.357 0.706 0.294 CB 1.419 18 residues pruned to eliminate duplicates Z: 10 9.639 2.242 0.309 0.440 0.778 0.444 CB 1.496 10 residues pruned to eliminate duplicates Z: 14 10.133 2.110 0.349 0.513 0.692 0.231 N 1.407 15 residues pruned to eliminate duplicates Z: 6 5.939 1.474 0.866 0.766 1.000 0.800 N 0.763 6 residues pruned to eliminate duplicates Z: 6 2.209 1.779 0.029 0.221 0.600 0.400 N 1.248 6 residues pruned to eliminate duplicates 6 1.578 1.795 0.388 0.191 0.400 0.200 N 1.025 ? Z: 8 7.069 1.728 0.322 0.563 1.000 0.571 CB 1.101 Z: 7 8.226 1.681 0.394 0.743 1.000 0.833 CB 1.153 7 residues pruned to eliminate duplicates Z: 7 8.376 1.820 0.796 0.702 1.000 0.500 CB 0.870 7 residues pruned to eliminate duplicates 129 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 10 D: 12 E: 6 F: 6 G: 6 H: 7 I: 13 J: 10 K: 6 L: 10 M: 7 N: 6 O: 14 CC for partial structure against native data = 14.04 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.299, Contrast = 0.499, Connect. = 0.645 for dens.mod. cycle 1 = 0.299, Contrast = 0.577, Connect. = 0.669 for dens.mod. cycle 2 = 0.299, Contrast = 0.609, Connect. = 0.697 for dens.mod. cycle 3 = 0.299, Contrast = 0.601, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.598, Connect. = 0.708 for dens.mod. cycle 5 = 0.299, Contrast = 0.595, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.593, Connect. = 0.715 for dens.mod. cycle 7 = 0.299, Contrast = 0.592, Connect. = 0.717 for dens.mod. cycle 8 = 0.299, Contrast = 0.592, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.589, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1060 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.648 1.916 -0.047 0.258 0.714 0.429 CB 1.394 B: 13 6.219 1.814 0.621 0.309 0.667 0.333 CB 1.132 C: 13 4.061 1.883 0.614 0.195 0.333 0.167 N 1.666 D: 8 8.884 1.952 0.541 0.619 0.857 0.429 CB 1.164 E: 6 3.790 1.723 0.188 0.543 0.800 0.600 N 0.992 20 residues pruned to eliminate duplicates F: 7 7.750 1.851 0.481 0.339 0.833 0.500 N 1.652 G: 6 4.922 2.289 0.402 0.764 0.400 0.400 CB 1.356 H: 7 4.622 1.676 0.498 0.382 0.667 0.500 O 1.278 I: 7 3.724 1.757 0.479 0.219 0.667 0.333 N 1.221 J: 6 2.209 1.666 0.078 0.485 0.600 0.600 CB 0.930 5 residues pruned to eliminate duplicates K: 7 9.835 1.513 0.657 0.837 1.000 0.833 CB 1.198 L: 6 11.403 2.076 0.534 0.846 1.000 0.800 CB 1.189 M: 6 6.258 1.788 -0.002 0.860 1.000 0.800 CB 1.152 N: 12 2.452 1.388 0.148 0.204 0.636 0.273 CB 1.035 O: 7 4.925 1.562 0.138 0.570 0.833 0.667 O 1.268 P: 16 10.188 1.989 0.400 0.368 0.667 0.400 CB 1.633 Q: 8 9.217 2.124 0.136 0.603 0.857 0.571 CB 1.527 4 residues pruned to eliminate duplicates R: 6 2.978 1.681 0.562 0.458 0.600 0.400 N 0.882 S: 9 6.163 1.790 0.282 0.455 0.750 0.625 O 1.325 T: 7 2.796 1.493 0.278 0.249 0.667 0.333 CB 1.198 U: 10 4.988 1.859 -0.173 0.454 0.778 0.667 O 1.457 V: 8 4.959 1.657 0.652 0.366 0.571 0.429 CB 1.384 W: 8 2.833 1.324 0.452 0.321 0.714 0.429 N 0.949 X: 8 7.534 1.940 0.151 0.617 0.857 0.429 CB 1.332 9 residues pruned to eliminate duplicates Y: 7 2.060 1.336 0.182 0.296 0.833 0.333 O 0.803 Z: 8 4.985 1.891 0.228 0.186 0.857 0.571 O 1.381 Z: 8 7.148 1.667 0.430 0.401 1.000 0.571 CB 1.259 Z: 6 5.730 1.562 0.632 0.490 1.000 0.800 C 1.015 Z: 7 3.860 1.538 0.243 0.432 0.667 0.333 CB 1.326 Z: 7 3.506 1.492 0.347 0.242 1.000 0.333 CB 0.959 5 residues pruned to eliminate duplicates Z: 9 5.501 1.507 0.742 0.674 0.875 0.500 CB 0.721 7 residues pruned to eliminate duplicates Z: 7 6.994 1.867 0.674 0.592 0.667 0.500 O 1.255 Z: 14 7.565 2.113 0.250 0.415 0.692 0.231 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 5.049 1.684 0.312 0.467 0.800 0.800 O 1.322 12 residues pruned to eliminate duplicates Z: 8 4.320 1.657 0.519 0.474 0.857 0.714 CB 0.777 Z: 7 3.533 1.307 0.975 0.327 0.667 0.500 N 1.013 Z: 8 2.983 1.513 0.140 0.345 0.714 0.429 CB 1.082 Z: 8 5.220 1.559 0.527 0.300 0.714 0.429 CB 1.450 Z: 6 3.542 1.658 0.355 0.321 0.800 0.600 CB 1.074 Z: 6 2.156 1.511 0.415 0.313 0.600 0.400 CB 0.924 Z: 8 6.565 1.605 0.259 0.526 1.000 0.429 CB 1.197 Z: 10 9.771 2.001 0.292 0.599 0.667 0.444 O 1.720 Z: 10 5.343 1.687 0.168 0.421 0.778 0.222 N 1.262 Z: 9 5.612 1.514 0.370 0.399 0.875 0.750 CB 1.216 Z: 10 4.178 1.893 0.289 0.309 0.556 0.444 CB 1.269 Z: 14 5.308 1.766 0.439 0.158 0.615 0.385 CB 1.430 7 residues pruned to eliminate duplicates Z: 6 2.609 1.363 0.424 0.748 0.800 0.600 CB 0.602 Z: 6 4.828 1.557 0.263 0.529 0.800 0.600 O 1.334 Z: 6 4.649 1.986 0.544 0.612 0.600 0.400 CB 1.016 8 1.777 1.426 0.453 0.199 0.571 0.286 CB 0.811 ? 6 1.802 1.536 0.393 0.301 0.400 0.400 CB 1.175 ? 6 1.576 1.378 0.123 0.235 0.600 0.400 CB 1.033 ? Using tripeptides from previous cycle as seeds Z: 9 7.568 2.018 0.116 0.533 0.875 0.375 CB 1.315 9 residues pruned to eliminate duplicates Z: 8 5.621 2.075 0.022 0.541 0.857 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 7 8.070 2.116 0.486 0.537 0.667 0.500 CB 1.515 Z: 6 14.005 2.233 0.547 0.752 1.000 0.800 CB 1.449 13 residues pruned to eliminate duplicates Z: 7 8.768 1.777 0.509 0.732 1.000 0.833 CB 1.083 7 residues pruned to eliminate duplicates Z: 9 3.652 1.627 0.065 0.468 0.625 0.625 CB 1.232 Z: 8 4.219 1.265 0.352 0.459 0.857 0.429 CA 1.134 Z: 6 3.058 1.522 0.396 0.370 0.600 0.400 N 1.233 6 residues pruned to eliminate duplicates Z: 7 2.628 1.727 0.198 0.146 0.667 0.333 CB 1.203 Z: 6 3.133 1.156 0.572 0.586 0.800 0.400 N 0.887 Z: 7 2.506 1.180 0.203 0.572 0.833 0.500 CB 0.807 6 1.496 1.173 0.200 0.376 0.600 0.400 O 0.904 ? Z: 6 2.864 1.589 0.477 0.310 0.600 0.200 CB 1.123 Z: 7 9.733 1.838 0.292 0.809 1.000 0.833 CB 1.279 Z: 7 6.769 1.768 -0.073 0.778 1.000 0.667 CB 1.320 6 residues pruned to eliminate duplicates Z: 7 8.545 1.712 0.307 0.720 1.000 0.167 N 1.279 7 residues pruned to eliminate duplicates Z: 7 4.985 1.659 0.175 0.602 0.833 0.500 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 6.366 1.988 -0.230 0.765 1.000 0.800 CB 1.471 Z: 7 5.366 1.642 0.376 0.360 0.833 0.333 O 1.352 Z: 7 8.002 1.583 0.496 0.673 1.000 0.667 CB 1.176 Z: 6 7.345 1.642 1.112 0.688 1.000 1.000 CB 0.797 7 residues pruned to eliminate duplicates Z: 10 5.533 1.552 0.594 0.494 0.667 0.222 CB 1.125 Z: 6 2.499 1.170 0.709 0.487 0.800 0.400 CB 0.708 5 residues pruned to eliminate duplicates Z: 9 7.434 1.519 0.519 0.595 0.875 0.750 CB 1.188 20 residues pruned to eliminate duplicates Z: 6 5.109 1.637 0.626 0.274 1.000 0.000 O 1.109 7 residues pruned to eliminate duplicates Z: 7 2.989 1.172 0.504 0.632 0.833 0.167 O 0.735 7 residues pruned to eliminate duplicates Z: 6 3.641 1.674 0.445 0.403 0.600 0.200 O 1.243 6 residues pruned to eliminate duplicates Z: 6 5.548 1.766 0.272 0.486 0.800 0.400 CB 1.401 Z: 8 3.733 1.532 0.408 0.350 0.714 0.429 CB 1.077 8 residues pruned to eliminate duplicates Z: 7 5.616 1.597 0.621 0.347 0.833 0.167 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 3.235 1.580 0.462 0.511 0.600 0.000 CB 1.032 6 residues pruned to eliminate duplicates Z: 7 4.095 1.608 0.242 0.358 0.833 0.333 CB 1.171 Z: 6 6.019 1.836 0.329 0.476 0.800 0.600 N 1.413 6 residues pruned to eliminate duplicates Z: 6 6.792 1.830 0.406 0.519 0.800 0.600 N 1.448 14 residues pruned to eliminate duplicates Z: 7 5.908 1.440 0.674 0.840 1.000 0.667 CB 0.747 Z: 6 12.354 2.272 0.994 0.793 0.800 0.400 CB 1.178 7 residues pruned to eliminate duplicates Z: 7 6.779 2.248 0.593 0.682 0.667 0.333 CB 0.981 6 residues pruned to eliminate duplicates Z: 7 13.561 2.310 0.891 0.505 0.833 0.000 CB 1.513 14 residues pruned to eliminate duplicates Z: 10 12.757 2.269 0.530 0.478 0.667 0.333 CB 1.879 19 residues pruned to eliminate duplicates Z: 8 10.071 1.977 0.297 0.419 1.000 0.286 N 1.616 8 residues pruned to eliminate duplicates Z: 12 17.788 2.266 0.534 0.557 0.909 0.364 CB 1.605 12 residues pruned to eliminate duplicates Z: 7 7.856 1.705 0.528 0.664 0.833 0.500 CB 1.269 7 residues pruned to eliminate duplicates Z: 11 11.483 2.365 0.382 0.505 0.600 0.400 CB 1.841 11 residues pruned to eliminate duplicates Z: 8 5.244 1.776 0.157 0.576 0.714 0.286 CB 1.255 8 residues pruned to eliminate duplicates Z: 13 15.845 2.203 0.442 0.612 0.833 0.250 CB 1.554 13 residues pruned to eliminate duplicates 6 1.977 1.638 0.274 0.282 1.000 0.400 CB 0.542 ? 103 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 10 D: 9 E: 8 F: 6 G: 7 H: 6 I: 6 J: 7 K: 7 L: 7 M: 16 CC for partial structure against native data = 12.11 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.299, Contrast = 0.498, Connect. = 0.641 for dens.mod. cycle 1 = 0.299, Contrast = 0.584, Connect. = 0.662 for dens.mod. cycle 2 = 0.299, Contrast = 0.613, Connect. = 0.692 for dens.mod. cycle 3 = 0.299, Contrast = 0.604, Connect. = 0.699 for dens.mod. cycle 4 = 0.299, Contrast = 0.600, Connect. = 0.705 for dens.mod. cycle 5 = 0.299, Contrast = 0.596, Connect. = 0.709 for dens.mod. cycle 6 = 0.299, Contrast = 0.595, Connect. = 0.712 for dens.mod. cycle 7 = 0.299, Contrast = 0.594, Connect. = 0.715 for dens.mod. cycle 8 = 0.299, Contrast = 0.593, Connect. = 0.718 for dens.mod. cycle 9 = 0.299, Contrast = 0.591, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1073 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.016 1.892 0.898 0.785 0.600 0.400 O 1.294 B: 6 2.114 1.559 0.013 0.100 0.800 0.400 N 1.246 C: 6 8.769 2.128 0.161 0.658 1.000 0.600 CB 1.371 D: 12 6.780 2.015 0.141 0.354 0.818 0.364 CB 1.273 E: 10 11.204 1.739 0.353 0.858 1.000 0.778 CB 1.168 F: 8 12.645 1.831 0.650 0.831 1.000 0.429 CB 1.189 G: 6 8.220 1.777 0.487 0.672 0.800 0.600 N 1.483 H: 7 2.695 1.808 0.222 0.219 0.500 0.333 CB 1.386 I: 10 4.212 1.625 0.194 0.339 0.667 0.444 N 1.293 6 residues pruned to eliminate duplicates J: 7 3.837 1.725 0.321 0.261 0.667 0.500 CB 1.355 K: 7 5.172 1.488 0.182 0.618 1.000 0.667 O 1.074 L: 8 3.821 1.735 0.295 0.337 0.571 0.429 CB 1.344 M: 6 6.753 1.471 1.256 0.458 0.800 0.600 O 1.187 N: 6 3.236 1.487 -0.168 0.759 1.000 0.600 CB 0.928 7 1.623 1.572 0.193 0.247 0.500 0.500 CB 0.945 ? O: 7 13.106 1.806 1.018 0.747 0.833 0.667 N 1.413 6 residues pruned to eliminate duplicates P: 6 3.634 1.577 0.455 0.485 0.600 0.200 CB 1.198 Q: 9 3.020 1.274 0.487 0.272 0.750 0.375 CB 0.974 6 1.723 1.045 0.314 0.711 1.000 0.600 N 0.463 ? R: 6 4.512 1.523 0.720 0.566 0.800 0.400 N 0.903 S: 7 4.273 1.583 0.270 0.410 0.833 0.667 CB 1.145 T: 9 2.831 1.562 0.181 0.216 0.625 0.500 CB 1.212 U: 7 2.077 1.806 0.368 0.356 0.500 0.333 N 0.802 V: 6 4.397 1.736 -0.112 0.723 1.000 0.800 CB 1.044 W: 8 4.422 1.532 0.638 0.296 0.714 0.571 CB 1.171 X: 8 4.744 1.542 -0.146 0.543 1.000 0.571 CB 1.305 6 residues pruned to eliminate duplicates Y: 10 5.645 1.758 0.164 0.491 1.000 0.667 CB 0.927 Z: 7 3.040 1.520 0.363 0.208 0.833 0.167 O 1.015 Z: 13 4.901 1.756 0.541 0.216 0.667 0.417 CB 1.095 6 residues pruned to eliminate duplicates 6 1.474 1.334 0.060 0.275 0.600 0.400 CB 1.004 ? Z: 6 4.891 1.659 0.438 0.623 0.600 0.600 CB 1.361 Z: 8 3.557 1.319 0.404 0.455 0.714 0.571 O 1.064 8 1.644 1.715 1.031 0.205 0.571 0.286 CB 0.443 ? Z: 8 6.518 1.792 0.756 0.211 0.714 0.429 CB 1.541 7 1.965 1.655 0.194 0.384 0.500 0.500 CB 0.919 ? Z: 6 2.675 1.371 0.276 0.299 0.800 0.400 CB 1.070 Z: 14 6.106 1.672 0.463 0.192 0.769 0.462 CB 1.301 8 1.450 1.599 0.498 0.071 0.429 0.286 CB 0.934 ? 6 1.294 1.387 -0.046 0.322 0.600 0.400 CB 0.887 ? Z: 12 6.217 1.740 0.215 0.344 0.727 0.273 CB 1.444 Z: 8 3.746 1.281 0.459 0.311 0.857 0.571 CB 1.090 Z: 6 6.387 1.365 1.027 0.610 1.000 0.800 CB 0.930 Z: 6 3.328 1.613 0.438 0.242 0.600 0.600 CB 1.441 Z: 7 8.115 1.617 0.453 0.669 1.000 0.500 N 1.207 Z: 6 3.064 1.580 0.001 0.462 0.800 0.800 CB 1.125 Z: 7 2.085 1.419 0.246 0.247 0.667 0.500 N 0.967 Z: 7 2.749 1.660 0.379 0.244 0.833 0.500 CB 0.790 Using tripeptides from previous cycle as seeds Z: 8 3.470 1.534 0.168 0.213 0.857 0.571 O 1.199 8 residues pruned to eliminate duplicates Z: 7 3.823 1.733 0.560 0.280 0.667 0.333 O 1.110 7 residues pruned to eliminate duplicates Z: 7 5.560 2.119 -0.028 0.654 0.833 0.667 O 1.146 5 residues pruned to eliminate duplicates Z: 7 13.511 2.297 0.251 0.703 1.000 0.833 CB 1.596 7 residues pruned to eliminate duplicates Z: 7 8.546 2.014 0.461 0.594 0.833 0.667 CB 1.301 7 residues pruned to eliminate duplicates Z: 9 3.660 2.022 -0.019 0.404 0.750 0.250 CB 0.962 9 residues pruned to eliminate duplicates Z: 15 9.184 2.065 0.419 0.338 0.643 0.286 CB 1.555 21 residues pruned to eliminate duplicates Z: 7 9.884 2.249 0.404 0.706 0.833 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 9 5.878 1.743 0.311 0.464 0.625 0.500 CB 1.509 Z: 7 9.893 2.016 0.056 0.816 1.000 1.000 CB 1.441 7 residues pruned to eliminate duplicates Z: 6 4.444 2.074 -0.227 0.571 0.800 0.600 CB 1.446 Z: 6 5.150 1.805 1.018 0.253 0.600 0.400 CB 1.400 Z: 6 10.542 1.996 0.622 0.756 1.000 1.000 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 9.897 2.107 0.462 0.761 1.000 0.800 CB 1.140 7 residues pruned to eliminate duplicates Z: 7 7.021 1.860 0.546 0.556 0.833 0.500 CB 1.133 12 residues pruned to eliminate duplicates Z: 7 2.513 1.640 -0.196 0.436 0.833 0.333 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 4.932 1.718 0.086 0.492 1.000 0.800 CB 1.192 5 residues pruned to eliminate duplicates Z: 6 5.570 1.763 0.634 0.439 0.800 0.200 CB 1.151 8 residues pruned to eliminate duplicates Z: 6 4.593 1.674 -0.131 0.630 1.000 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 8 6.464 1.670 0.399 0.492 0.857 0.429 CB 1.230 15 residues pruned to eliminate duplicates Z: 8 7.189 1.608 0.531 0.651 0.857 0.714 CB 1.119 7 residues pruned to eliminate duplicates Z: 6 8.432 1.899 0.331 0.867 1.000 1.000 CB 1.092 Z: 6 7.501 1.572 0.599 0.867 1.000 0.800 CB 0.976 5 residues pruned to eliminate duplicates Z: 6 9.266 1.886 0.477 0.795 1.000 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 7 6.143 1.539 0.706 0.718 0.833 0.667 CB 0.941 7 residues pruned to eliminate duplicates Z: 8 5.076 1.650 0.276 0.529 0.714 0.571 O 1.240 8 residues pruned to eliminate duplicates Z: 8 6.534 2.049 0.136 0.479 0.714 0.286 CB 1.517 8 residues pruned to eliminate duplicates Z: 7 10.535 2.143 0.443 0.752 0.833 0.333 CB 1.333 7 residues pruned to eliminate duplicates Z: 8 6.934 2.194 0.077 0.378 0.714 0.286 CB 1.768 8 residues pruned to eliminate duplicates Z: 9 6.205 2.055 0.220 0.289 0.875 0.250 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 4.604 1.947 0.412 0.191 0.667 0.333 O 1.484 7 residues pruned to eliminate duplicates Z: 9 7.493 2.163 0.264 0.247 0.750 0.250 O 1.729 9 residues pruned to eliminate duplicates Z: 16 8.945 1.963 0.245 0.380 0.800 0.333 CB 1.342 19 residues pruned to eliminate duplicates Z: 8 10.979 1.638 0.703 0.676 0.857 0.286 N 1.475 8 residues pruned to eliminate duplicates Z: 6 11.359 1.613 1.092 0.761 1.000 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 7 3.046 1.506 0.129 0.480 0.667 0.167 CB 1.119 7 residues pruned to eliminate duplicates Z: 12 15.753 2.013 0.702 0.429 0.909 0.273 N 1.642 12 residues pruned to eliminate duplicates Z: 7 4.819 1.553 0.797 0.571 0.833 0.333 CB 0.790 96 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 10 D: 8 E: 10 F: 9 G: 6 H: 7 I: 8 J: 7 K: 15 CC for partial structure against native data = 11.50 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.299, Contrast = 0.503, Connect. = 0.638 for dens.mod. cycle 1 = 0.299, Contrast = 0.589, Connect. = 0.663 for dens.mod. cycle 2 = 0.299, Contrast = 0.620, Connect. = 0.693 for dens.mod. cycle 3 = 0.299, Contrast = 0.608, Connect. = 0.700 for dens.mod. cycle 4 = 0.299, Contrast = 0.601, Connect. = 0.705 for dens.mod. cycle 5 = 0.299, Contrast = 0.596, Connect. = 0.710 for dens.mod. cycle 6 = 0.299, Contrast = 0.593, Connect. = 0.714 for dens.mod. cycle 7 = 0.299, Contrast = 0.591, Connect. = 0.716 for dens.mod. cycle 8 = 0.299, Contrast = 0.589, Connect. = 0.718 for dens.mod. cycle 9 = 0.299, Contrast = 0.588, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1044 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.058 1.945 0.165 0.477 0.600 0.400 CB 1.702 B: 10 11.916 1.845 0.390 0.712 1.000 0.667 CB 1.278 C: 8 3.607 1.862 0.118 0.478 0.857 0.429 CB 0.781 D: 6 8.722 1.945 1.049 0.659 0.600 0.400 CB 1.407 E: 8 3.838 1.625 0.472 0.277 0.714 0.429 CB 1.093 F: 9 4.084 1.747 0.094 0.696 0.750 0.625 CB 0.843 G: 7 4.916 2.021 -0.121 0.616 0.833 0.333 CB 1.215 H: 8 4.153 1.772 0.234 0.309 0.714 0.286 CB 1.242 I: 6 4.085 1.560 0.710 0.299 1.000 0.800 CB 0.857 J: 9 4.750 2.088 -0.034 0.467 0.625 0.500 CB 1.378 7 residues pruned to eliminate duplicates K: 11 5.381 1.817 0.121 0.464 0.600 0.300 CB 1.444 9 residues pruned to eliminate duplicates L: 6 6.480 1.658 0.285 0.711 1.000 0.400 CB 1.122 M: 7 2.507 1.532 0.134 0.406 0.667 0.333 N 0.976 N: 15 6.412 1.718 0.491 0.241 0.714 0.143 CB 1.263 O: 10 5.899 1.790 0.093 0.471 1.000 0.667 CB 1.035 P: 7 10.271 1.989 0.742 0.751 0.833 0.500 CB 1.161 Q: 9 2.693 1.891 0.471 0.312 0.375 0.375 CB 1.124 9 residues pruned to eliminate duplicates R: 6 2.891 1.601 0.466 0.269 0.600 0.400 O 1.194 S: 6 4.392 1.663 0.166 0.722 0.800 0.400 CB 1.037 T: 9 4.714 1.729 0.605 0.230 0.750 0.250 CB 1.096 9 residues pruned to eliminate duplicates U: 6 8.014 1.798 1.050 0.317 0.800 0.600 O 1.488 V: 9 4.119 1.774 0.106 0.374 0.750 0.250 CB 1.133 W: 9 5.552 1.705 0.311 0.446 0.750 0.250 CB 1.238 X: 11 5.464 1.867 0.136 0.390 0.600 0.200 CB 1.525 Y: 6 3.121 1.886 0.465 0.256 0.600 0.200 CB 1.113 Z: 7 3.159 1.591 0.480 0.234 0.667 0.333 O 1.120 Z: 8 9.272 1.865 0.511 0.549 1.000 0.429 CB 1.186 9 residues pruned to eliminate duplicates Z: 9 8.541 1.870 0.618 0.430 0.750 0.625 CB 1.431 Z: 7 7.289 1.623 0.387 0.638 1.000 0.500 N 1.162 Z: 16 4.516 1.747 0.228 0.229 0.667 0.333 CB 1.119 16 residues pruned to eliminate duplicates Z: 6 7.540 1.849 0.389 0.738 1.000 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 6 6.856 1.793 1.139 0.444 0.800 0.600 CB 1.058 5 residues pruned to eliminate duplicates Z: 6 3.272 1.382 -0.073 0.412 1.000 0.400 CB 1.252 Z: 7 4.072 1.539 0.185 0.322 1.000 0.333 CB 1.108 6 1.641 1.609 -0.020 0.299 0.600 0.400 CB 0.971 ? Z: 7 7.175 1.595 0.453 0.637 1.000 0.667 N 1.111 7 residues pruned to eliminate duplicates Z: 6 3.418 1.832 0.205 0.331 0.600 0.400 N 1.388 6 1.290 1.420 0.152 0.384 0.600 0.600 CB 0.665 ? Z: 7 3.574 1.345 0.308 0.722 0.833 0.333 CB 0.815 Z: 8 5.063 1.439 0.481 0.370 1.000 0.571 N 1.032 10 1.886 1.574 0.443 0.149 0.444 0.222 CB 0.960 ? Z: 6 2.555 1.112 0.264 0.345 1.000 0.400 N 0.962 Z: 7 4.286 1.983 0.153 0.369 0.833 0.500 CB 1.057 7 residues pruned to eliminate duplicates 6 1.915 1.758 -0.082 0.304 0.600 0.400 CB 1.101 ? Z: 8 5.349 1.497 0.040 0.791 1.000 0.714 CB 1.006 6 1.866 1.286 -0.108 0.354 0.800 0.400 CB 1.064 ? Z: 7 2.150 1.110 0.279 0.380 0.833 0.667 CB 0.844 Z: 8 2.205 1.141 0.019 0.469 1.000 0.429 CB 0.740 Z: 8 3.119 1.404 0.481 0.314 0.714 0.429 CB 0.975 Z: 7 2.588 1.321 0.382 0.446 0.667 0.333 O 0.918 Using tripeptides from previous cycle as seeds Z: 10 4.999 1.813 0.216 0.560 0.667 0.333 CB 1.070 9 residues pruned to eliminate duplicates Z: 10 10.610 1.795 0.468 0.704 0.889 0.333 CB 1.253 10 residues pruned to eliminate duplicates Z: 8 9.098 2.047 0.373 0.449 0.857 0.286 CB 1.504 Z: 11 15.507 1.869 0.761 0.860 1.000 0.700 CB 1.095 19 residues pruned to eliminate duplicates Z: 10 17.183 1.874 0.756 0.808 1.000 0.667 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 10.201 1.974 0.634 0.652 0.625 0.625 CB 1.554 9 residues pruned to eliminate duplicates Z: 7 6.822 2.249 0.241 0.462 0.667 0.500 CB 1.556 7 residues pruned to eliminate duplicates Z: 10 10.845 1.949 0.421 0.572 0.889 0.556 CB 1.369 10 residues pruned to eliminate duplicates 10 1.818 1.520 0.577 0.056 0.444 0.000 CB 1.023 ? Z: 10 2.799 1.497 0.539 0.064 0.667 0.222 CB 1.077 Z: 7 4.871 1.516 0.965 0.382 0.833 0.333 CB 0.908 7 residues pruned to eliminate duplicates Z: 8 7.520 1.921 0.186 0.555 0.857 0.714 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 2.059 1.188 0.290 0.325 0.571 0.286 N 1.076 Z: 6 2.330 1.603 0.026 0.358 0.600 0.000 O 1.231 Z: 6 2.443 1.556 -0.080 0.426 0.800 0.400 CB 1.030 6 residues pruned to eliminate duplicates Z: 10 10.674 1.640 0.808 0.709 0.889 0.444 CB 1.116 Z: 9 4.895 1.813 0.395 0.541 0.875 0.625 CB 0.751 9 residues pruned to eliminate duplicates Z: 8 5.470 1.852 0.655 0.294 0.857 0.429 CB 0.992 8 residues pruned to eliminate duplicates Z: 11 6.796 1.798 0.426 0.367 0.900 0.300 CB 1.074 11 residues pruned to eliminate duplicates Z: 7 2.713 1.668 0.248 0.278 0.833 0.500 CB 0.821 Z: 6 2.257 1.350 0.756 0.710 1.000 0.400 CB 0.352 Z: 6 3.464 1.422 0.824 0.587 0.800 0.400 CB 0.687 Z: 7 11.410 2.065 0.156 0.885 1.000 1.000 CB 1.408 8 residues pruned to eliminate duplicates Z: 7 8.272 1.779 0.206 0.842 1.000 0.667 CB 1.174 7 residues pruned to eliminate duplicates Z: 8 10.995 1.962 0.531 0.842 1.000 0.857 CB 1.031 8 residues pruned to eliminate duplicates Z: 8 7.542 1.943 0.193 0.654 0.857 0.143 CB 1.243 8 residues pruned to eliminate duplicates Z: 9 11.163 2.036 0.305 0.673 1.000 0.375 CB 1.266 9 residues pruned to eliminate duplicates Z: 7 10.001 2.156 0.760 0.652 0.833 0.167 CB 1.121 6 residues pruned to eliminate duplicates Z: 6 6.969 2.120 0.848 0.826 0.400 0.400 CB 1.500 6 residues pruned to eliminate duplicates Z: 9 6.845 1.915 0.316 0.379 0.750 0.125 CB 1.458 9 residues pruned to eliminate duplicates Z: 12 5.584 1.941 0.336 0.305 0.636 0.091 CB 1.267 7 residues pruned to eliminate duplicates Z: 7 10.833 1.984 0.610 0.513 1.000 0.500 CB 1.366 7 residues pruned to eliminate duplicates Z: 11 5.555 1.959 0.178 0.522 0.500 0.300 CB 1.490 10 residues pruned to eliminate duplicates Z: 6 4.702 1.783 0.123 0.741 0.600 0.600 O 1.411 6 residues pruned to eliminate duplicates Z: 12 9.765 1.929 0.576 0.486 0.818 0.273 CB 1.201 11 residues pruned to eliminate duplicates Z: 8 11.009 1.663 0.548 0.684 0.857 0.857 CB 1.593 13 residues pruned to eliminate duplicates Z: 7 11.080 1.592 0.652 0.829 1.000 0.667 CB 1.294 9 residues pruned to eliminate duplicates Z: 13 6.401 1.571 0.880 0.519 0.750 0.500 CB 0.819 11 residues pruned to eliminate duplicates Z: 9 11.214 1.648 0.852 0.583 1.000 0.375 CB 1.199 9 residues pruned to eliminate duplicates Z: 7 6.470 1.844 0.892 0.682 0.667 0.333 CB 0.961 7 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 6 E: 7 F: 7 G: 8 H: 7 I: 11 J: 9 K: 8 L: 6 M: 6 N: 8 O: 16 CC for partial structure against native data = 11.93 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.299, Contrast = 0.485, Connect. = 0.645 for dens.mod. cycle 1 = 0.299, Contrast = 0.566, Connect. = 0.666 for dens.mod. cycle 2 = 0.299, Contrast = 0.596, Connect. = 0.694 for dens.mod. cycle 3 = 0.299, Contrast = 0.590, Connect. = 0.700 for dens.mod. cycle 4 = 0.299, Contrast = 0.586, Connect. = 0.704 for dens.mod. cycle 5 = 0.299, Contrast = 0.582, Connect. = 0.707 for dens.mod. cycle 6 = 0.299, Contrast = 0.580, Connect. = 0.710 for dens.mod. cycle 7 = 0.299, Contrast = 0.580, Connect. = 0.713 for dens.mod. cycle 8 = 0.299, Contrast = 0.579, Connect. = 0.716 for dens.mod. cycle 9 = 0.299, Contrast = 0.580, Connect. = 0.718 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1102 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 302 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.703 1.934 0.284 0.857 1.000 0.800 CB 1.192 B: 9 6.901 2.024 0.019 0.674 1.000 0.500 CB 1.007 C: 8 2.997 1.791 0.101 0.203 0.571 0.429 N 1.430 D: 6 10.228 1.910 0.713 0.631 0.800 0.800 CA 1.545 E: 8 7.396 1.703 0.421 0.751 0.714 0.571 CB 1.293 F: 6 5.680 1.802 0.537 0.294 0.800 0.400 O 1.445 G: 8 5.688 1.849 0.445 0.350 0.714 0.286 CB 1.325 H: 6 3.640 1.596 0.240 0.481 0.600 0.400 N 1.397 I: 12 4.725 1.667 0.249 0.206 0.727 0.364 N 1.333 J: 8 4.984 1.699 -0.176 0.684 1.000 0.571 CB 1.136 K: 6 10.098 2.189 0.153 0.550 1.000 0.400 O 1.704 L: 9 6.648 1.659 -0.006 0.741 0.875 0.750 CB 1.312 9 residues pruned to eliminate duplicates M: 7 8.040 1.770 0.473 0.632 0.833 0.833 CB 1.335 6 0.940 1.881 0.262 0.100 0.600 0.200 CB 0.492 ? N: 6 9.018 1.824 0.476 0.700 1.000 0.800 CB 1.249 6 residues pruned to eliminate duplicates O: 9 5.274 1.985 0.070 0.385 0.625 0.375 CB 1.587 P: 6 5.326 1.731 0.180 0.652 0.800 0.800 CB 1.265 5 residues pruned to eliminate duplicates Q: 13 10.029 1.841 0.360 0.529 0.833 0.583 CB 1.348 R: 6 9.503 2.187 0.152 0.774 1.000 0.800 CB 1.325 S: 10 6.095 1.941 0.456 0.402 0.556 0.333 CB 1.434 9 residues pruned to eliminate duplicates T: 6 3.899 1.712 0.107 0.592 0.800 0.400 CB 1.053 U: 6 11.288 2.416 0.846 0.548 0.800 0.400 CB 1.350 9 residues pruned to eliminate duplicates V: 11 4.111 1.781 0.206 0.389 0.700 0.400 CB 0.972 W: 11 3.392 1.839 -0.176 0.295 0.800 0.400 CB 1.112 X: 6 10.494 2.072 0.623 0.687 1.000 0.400 CB 1.175 6 residues pruned to eliminate duplicates Y: 8 6.698 1.882 0.418 0.532 0.857 0.429 CB 1.071 Z: 11 5.414 1.517 0.032 0.726 1.000 0.700 CB 0.892 Z: 6 3.516 1.784 -0.200 0.563 0.800 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 6.712 1.831 1.301 0.648 0.833 0.500 CB 0.680 Z: 6 3.970 1.784 0.448 0.294 0.600 0.400 CB 1.442 Z: 6 4.608 1.691 0.322 0.466 0.800 0.600 CB 1.193 Z: 9 6.111 1.850 0.401 0.291 0.875 0.500 CB 1.204 Z: 6 2.709 1.279 0.206 0.752 0.800 0.200 CB 0.784 Z: 8 6.486 1.956 0.073 0.485 0.857 0.571 CB 1.383 7 1.720 1.630 0.030 0.194 0.500 0.333 CB 1.206 ? Z: 7 3.690 2.068 0.024 0.231 0.667 0.333 CB 1.460 Z: 6 3.333 1.447 0.475 0.554 0.800 0.600 CB 0.828 Z: 7 2.347 1.815 -0.131 0.401 0.833 0.500 CB 0.810 7 residues pruned to eliminate duplicates Z: 7 2.212 1.580 0.547 0.549 0.500 0.333 CB 0.704 Z: 11 12.710 1.861 0.478 0.819 0.900 0.800 CB 1.231 24 residues pruned to eliminate duplicates Z: 6 6.921 1.889 0.162 0.705 1.000 0.600 CB 1.169 Z: 8 4.981 1.981 -0.050 0.561 0.857 0.571 CB 1.100 8 residues pruned to eliminate duplicates 6 1.919 1.479 0.220 0.245 0.600 0.200 CB 1.065 ? Z: 7 4.661 1.575 0.602 0.681 0.833 0.667 CB 0.766 7 residues pruned to eliminate duplicates Z: 6 5.843 1.708 0.546 0.415 0.800 0.400 CB 1.353 Z: 6 2.452 1.622 0.789 0.286 0.600 0.600 CB 0.801 Z: 8 8.032 1.687 0.927 0.323 0.857 0.571 CB 1.323 Z: 15 11.109 1.992 0.651 0.400 0.643 0.500 CB 1.559 7 residues pruned to eliminate duplicates Z: 6 2.173 1.590 0.218 0.266 0.600 0.200 N 1.092 Z: 6 5.468 2.057 -0.189 0.618 1.000 0.800 CB 1.311 Z: 10 3.841 1.453 0.316 0.319 0.778 0.444 CB 1.051 Z: 9 3.496 1.555 0.283 0.384 0.625 0.250 CB 1.121 Z: 7 3.732 1.456 0.427 0.445 0.667 0.500 O 1.165 Z: 8 5.425 1.479 0.288 0.347 1.000 0.571 O 1.269 Z: 9 3.525 1.323 0.379 0.309 0.875 0.375 CB 0.966 Z: 6 3.923 1.633 0.589 0.443 0.600 0.200 N 1.196 Z: 8 5.000 1.807 0.238 0.362 0.714 0.143 CB 1.371 8 residues pruned to eliminate duplicates Z: 6 2.896 1.700 0.030 0.586 1.000 0.800 CB 0.681 Z: 7 3.571 1.665 0.300 0.360 0.667 0.333 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 10.792 1.841 0.710 0.805 1.000 0.800 CB 1.176 Z: 10 4.758 1.903 -0.029 0.393 0.778 0.444 CB 1.236 Z: 9 3.539 1.671 0.418 0.260 0.625 0.375 CB 1.112 Z: 6 2.655 1.254 0.853 0.303 0.800 0.400 CB 0.795 Z: 6 3.368 1.553 0.460 0.322 0.800 0.400 N 1.010 6 1.832 1.417 0.450 0.100 0.600 0.200 N 1.108 ? 6 1.710 1.400 0.427 0.251 0.600 0.400 CB 0.850 ? Z: 6 3.916 1.387 0.174 0.732 0.800 0.800 O 1.092 Z: 11 8.297 1.906 0.433 0.342 0.700 0.500 N 1.630 10 residues pruned to eliminate duplicates Z: 8 5.601 1.977 0.300 0.549 0.714 0.571 CB 1.099 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 10 1.839 1.587 0.270 0.242 0.444 0.222 CB 0.923 ? Z: 10 3.786 1.532 0.318 0.389 0.778 0.333 CB 0.904 Z: 6 4.400 1.778 0.286 0.310 0.800 0.400 O 1.328 6 residues pruned to eliminate duplicates Z: 9 8.315 1.782 0.263 0.466 0.875 0.625 CB 1.544 9 residues pruned to eliminate duplicates Z: 7 4.693 1.435 0.334 0.591 0.833 0.500 N 1.101 Z: 9 6.122 1.905 0.403 0.382 0.625 0.500 O 1.470 9 residues pruned to eliminate duplicates Z: 11 6.530 1.766 0.444 0.458 0.800 0.300 CB 1.058 14 residues pruned to eliminate duplicates Z: 6 8.030 2.068 0.508 0.685 0.800 0.200 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 7.079 2.202 0.536 0.639 0.800 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 8 6.370 1.800 0.046 0.589 1.000 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 10 5.984 1.651 0.406 0.451 0.667 0.556 CB 1.356 10 residues pruned to eliminate duplicates Z: 8 4.154 1.605 0.310 0.583 0.571 0.429 CB 1.206 8 residues pruned to eliminate duplicates Z: 6 3.546 1.459 0.488 0.372 0.800 0.600 CB 1.048 Z: 6 3.918 1.557 0.172 0.546 0.800 0.400 O 1.147 Z: 7 4.120 1.500 0.058 0.626 0.833 0.667 CB 1.129 5 residues pruned to eliminate duplicates Z: 6 4.316 1.699 0.476 0.534 0.600 0.400 O 1.241 6 residues pruned to eliminate duplicates Z: 7 3.946 1.609 0.372 0.410 0.667 0.333 O 1.203 7 residues pruned to eliminate duplicates Z: 6 3.529 1.752 0.305 0.539 0.800 0.800 CB 0.830 6 residues pruned to eliminate duplicates Z: 7 9.030 2.177 0.418 0.631 0.667 0.333 N 1.584 Z: 11 12.449 1.773 0.593 0.808 1.000 0.800 CB 1.066 20 residues pruned to eliminate duplicates Z: 11 13.148 1.851 0.711 0.741 0.800 0.500 CB 1.321 11 residues pruned to eliminate duplicates Z: 9 9.772 1.832 0.819 0.523 0.875 0.500 CB 1.159 9 residues pruned to eliminate duplicates Z: 8 10.801 2.091 0.617 0.594 0.714 0.429 CB 1.546 8 residues pruned to eliminate duplicates Z: 7 11.225 2.039 0.606 0.502 0.833 0.333 CB 1.676 7 residues pruned to eliminate duplicates Z: 12 13.871 1.835 0.602 0.790 0.909 0.545 CB 1.213 12 residues pruned to eliminate duplicates Z: 8 7.421 2.078 0.103 0.397 1.000 0.429 CB 1.365 8 residues pruned to eliminate duplicates Z: 9 6.362 2.042 -0.018 0.371 0.750 0.375 CB 1.716 9 residues pruned to eliminate duplicates Z: 8 6.485 1.497 0.775 0.573 0.714 0.286 CB 1.204 7 residues pruned to eliminate duplicates Z: 8 6.687 1.642 0.505 0.590 0.714 0.429 CB 1.313 Z: 6 5.478 1.468 0.825 0.450 0.800 0.200 CB 1.203 Z: 7 9.206 1.951 0.290 0.844 1.000 0.833 CB 1.111 Z: 6 14.917 2.181 0.772 0.780 1.000 1.000 CB 1.349 6 residues pruned to eliminate duplicates Z: 6 8.640 1.842 0.857 0.640 1.000 1.000 CB 0.991 6 residues pruned to eliminate duplicates Z: 9 5.564 1.936 0.184 0.431 0.750 0.500 CB 1.230 7 residues pruned to eliminate duplicates Z: 7 9.690 1.981 0.261 0.833 1.000 0.333 CB 1.188 7 residues pruned to eliminate duplicates Z: 9 4.195 1.894 0.123 0.410 0.750 0.250 CB 1.022 9 residues pruned to eliminate duplicates Z: 11 10.785 2.254 0.412 0.427 0.700 0.200 CB 1.652 12 residues pruned to eliminate duplicates Z: 6 24.843 2.465 0.865 0.840 1.000 0.800 CB 1.804 15 residues pruned to eliminate duplicates Z: 7 13.333 2.354 0.491 0.675 0.833 0.667 CB 1.584 7 residues pruned to eliminate duplicates Z: 13 13.842 2.154 0.390 0.497 0.833 0.250 CB 1.606 16 residues pruned to eliminate duplicates Z: 7 11.686 2.230 0.348 0.646 0.833 0.500 CB 1.662 7 residues pruned to eliminate duplicates Z: 6 4.572 1.740 0.531 0.633 0.600 0.600 O 1.129 12 residues pruned to eliminate duplicates Z: 6 5.340 1.609 0.553 0.371 0.800 0.200 O 1.372 4 residues pruned to eliminate duplicates Z: 7 5.834 1.709 0.236 0.523 0.833 0.333 CB 1.323 8 residues pruned to eliminate duplicates Z: 9 8.974 1.774 0.519 0.684 0.750 0.375 CB 1.325 6 residues pruned to eliminate duplicates Z: 11 13.147 1.566 0.767 0.821 1.000 0.700 CB 1.138 11 residues pruned to eliminate duplicates Z: 9 11.641 1.760 0.627 0.735 0.875 0.625 CB 1.329 9 residues pruned to eliminate duplicates Z: 9 13.110 1.722 0.892 0.820 0.875 0.500 CB 1.232 8 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 9 D: 10 E: 8 F: 7 G: 9 H: 6 I: 9 J: 8 K: 7 L: 8 M: 9 N: 17 CC for partial structure against native data = 14.93 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.299, Contrast = 0.493, Connect. = 0.649 for dens.mod. cycle 1 = 0.299, Contrast = 0.568, Connect. = 0.666 for dens.mod. cycle 2 = 0.299, Contrast = 0.600, Connect. = 0.697 for dens.mod. cycle 3 = 0.299, Contrast = 0.592, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.589, Connect. = 0.708 for dens.mod. cycle 5 = 0.299, Contrast = 0.587, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.585, Connect. = 0.715 for dens.mod. cycle 7 = 0.299, Contrast = 0.585, Connect. = 0.717 for dens.mod. cycle 8 = 0.299, Contrast = 0.585, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.584, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1100 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 293 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.963 2.340 0.239 0.677 0.600 0.600 O 1.739 B: 10 8.885 1.942 0.245 0.720 0.889 0.556 CB 1.130 C: 13 4.800 1.766 0.279 0.197 0.583 0.250 CB 1.508 D: 12 7.615 1.760 0.311 0.723 0.818 0.455 CB 0.995 11 residues pruned to eliminate duplicates E: 7 9.048 1.973 0.708 0.754 0.667 0.333 CB 1.311 F: 6 6.565 2.298 0.250 0.435 0.600 0.400 O 1.822 6 residues pruned to eliminate duplicates G: 8 10.045 1.981 0.801 0.746 0.857 0.571 CB 0.997 H: 8 9.278 2.015 0.651 0.790 0.857 0.571 CB 0.954 8 residues pruned to eliminate duplicates I: 10 7.148 1.911 0.777 0.296 0.778 0.333 CB 1.133 J: 9 12.236 1.936 0.655 0.699 0.750 0.625 CB 1.501 14 residues pruned to eliminate duplicates K: 6 5.499 2.011 0.151 0.575 0.800 0.400 CB 1.236 L: 10 7.130 1.795 0.375 0.376 0.889 0.556 CB 1.236 M: 6 5.048 2.044 0.604 0.289 0.600 0.400 CB 1.455 N: 8 6.358 1.753 0.383 0.665 0.714 0.571 CB 1.191 O: 6 6.443 2.313 0.748 0.643 0.600 0.600 CB 1.039 6 residues pruned to eliminate duplicates P: 8 3.215 1.701 0.161 0.307 0.714 0.286 CB 1.069 Q: 8 14.024 2.014 0.830 0.813 0.857 0.571 CB 1.278 R: 14 8.079 1.702 0.330 0.728 0.846 0.538 CB 0.953 12 residues pruned to eliminate duplicates S: 8 5.158 1.897 0.329 0.452 0.714 0.286 CB 1.138 4 residues pruned to eliminate duplicates T: 11 3.307 1.554 0.107 0.306 0.700 0.200 CB 1.076 U: 6 4.238 1.877 0.657 0.454 0.600 0.600 CB 1.064 V: 13 5.140 1.757 0.229 0.338 0.667 0.333 CB 1.230 W: 9 3.524 1.539 0.643 0.168 0.625 0.500 CB 1.179 X: 9 5.634 1.964 -0.143 0.426 0.750 0.500 CB 1.704 Y: 9 3.133 1.790 0.389 0.248 0.375 0.375 O 1.589 Z: 11 5.423 1.788 0.200 0.440 0.700 0.600 CB 1.214 12 residues pruned to eliminate duplicates Z: 10 9.331 1.674 0.578 0.595 0.889 0.667 CB 1.210 8 residues pruned to eliminate duplicates Z: 7 2.450 1.574 0.238 0.373 0.500 0.333 O 1.176 Z: 7 3.250 1.830 -0.050 0.347 0.833 0.500 CB 1.082 7 residues pruned to eliminate duplicates Z: 7 5.534 1.519 0.432 0.556 0.833 0.500 CB 1.180 Z: 6 6.368 1.805 0.980 0.510 0.600 0.400 CB 1.315 Z: 13 12.719 2.084 0.503 0.445 0.750 0.500 N 1.655 9 residues pruned to eliminate duplicates Z: 8 2.033 1.319 0.531 0.192 0.571 0.286 N 0.963 6 1.611 1.293 0.511 0.283 0.600 0.400 CB 0.785 ? Z: 7 4.408 1.741 0.115 0.638 0.667 0.333 O 1.222 Z: 9 5.721 1.663 0.644 0.468 0.625 0.500 CB 1.223 7 1.653 1.590 0.011 0.277 0.500 0.333 CB 1.082 ? Z: 7 2.316 1.419 0.384 0.221 0.667 0.500 O 1.001 8 1.767 1.245 0.705 0.144 0.429 0.143 N 1.141 ? Z: 7 4.297 1.673 0.430 0.358 0.667 0.333 CB 1.282 Z: 8 5.173 1.533 0.465 0.441 0.857 0.571 N 1.080 Z: 7 3.827 1.646 0.233 0.360 0.667 0.500 N 1.343 7 residues pruned to eliminate duplicates Z: 6 3.317 1.377 0.298 0.538 0.800 0.600 CB 1.000 Z: 7 4.579 1.785 0.039 0.560 1.000 0.667 CB 0.951 Z: 8 4.547 1.456 0.401 0.470 0.714 0.286 CB 1.216 Z: 8 3.695 1.399 0.216 0.322 0.857 0.286 CB 1.165 Z: 7 3.487 1.359 0.482 0.357 0.833 0.333 CB 0.990 Z: 8 2.532 1.527 0.362 0.273 0.714 0.429 CB 0.834 Z: 8 2.437 1.434 0.455 0.241 0.571 0.429 N 1.042 Z: 6 3.663 1.273 1.032 0.387 0.800 0.400 O 0.892 Z: 9 5.567 1.530 0.290 0.579 0.750 0.625 CB 1.232 Z: 13 7.255 1.913 0.389 0.349 0.667 0.167 O 1.392 13 residues pruned to eliminate duplicates Z: 7 3.401 1.286 0.326 0.518 0.833 0.667 CB 0.959 Z: 8 2.871 1.625 0.136 0.378 0.857 0.429 CB 0.781 Z: 7 2.714 1.337 -0.050 0.456 0.833 0.500 CB 1.095 Z: 8 2.644 1.571 0.063 0.359 0.714 0.571 CB 0.975 Z: 6 5.051 1.359 0.270 0.701 1.000 0.600 CB 1.090 Z: 7 5.508 1.238 0.652 0.697 1.000 0.500 N 0.919 Z: 13 10.186 1.771 0.532 0.469 0.750 0.417 CB 1.490 6 1.357 1.199 0.336 0.289 0.600 0.600 CB 0.801 ? Z: 10 10.132 1.981 0.537 0.426 0.778 0.444 O 1.541 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.516 1.724 0.386 0.400 0.500 0.000 CB 1.334 Z: 7 9.679 1.703 0.925 0.757 0.833 0.667 CB 1.150 5 residues pruned to eliminate duplicates Z: 8 8.680 1.804 0.635 0.807 0.857 0.714 CB 0.993 9 residues pruned to eliminate duplicates Z: 8 10.064 1.728 0.444 0.758 0.857 0.714 CB 1.413 8 residues pruned to eliminate duplicates Z: 8 4.655 1.510 0.177 0.622 0.857 0.571 CB 1.029 8 residues pruned to eliminate duplicates Z: 11 6.359 1.969 0.266 0.355 0.700 0.100 CB 1.348 6 1.741 1.191 0.635 0.187 0.600 0.000 O 0.969 ? 6 1.745 1.476 -0.071 0.348 0.600 0.400 O 1.119 ? Z: 6 2.183 1.213 0.283 0.398 0.800 0.400 O 0.873 Z: 6 8.062 1.559 0.440 0.704 1.000 0.400 CB 1.335 Z: 6 3.845 1.405 0.448 0.725 0.800 0.200 CB 0.863 6 residues pruned to eliminate duplicates Z: 10 2.912 1.617 0.061 0.375 0.556 0.333 CB 1.165 10 residues pruned to eliminate duplicates Z: 6 9.724 2.097 0.306 0.673 0.800 0.800 CB 1.693 6 residues pruned to eliminate duplicates Z: 10 7.648 1.835 0.386 0.419 0.889 0.333 CB 1.227 14 residues pruned to eliminate duplicates Z: 6 9.237 2.071 0.386 0.751 1.000 0.800 CB 1.150 10 residues pruned to eliminate duplicates Z: 7 7.953 1.949 0.120 0.708 1.000 0.667 CB 1.231 7 residues pruned to eliminate duplicates Z: 11 7.249 1.767 0.302 0.481 0.800 0.600 CB 1.269 11 residues pruned to eliminate duplicates Z: 9 10.671 1.896 0.495 0.521 0.875 0.625 CB 1.489 10 residues pruned to eliminate duplicates Z: 12 17.362 1.792 0.722 0.872 1.000 0.818 CB 1.237 12 residues pruned to eliminate duplicates Z: 11 12.137 1.830 0.437 0.737 0.900 0.400 CB 1.311 11 residues pruned to eliminate duplicates Z: 9 12.768 2.041 0.460 0.581 0.875 0.625 CB 1.602 9 residues pruned to eliminate duplicates Z: 8 14.273 2.138 0.374 0.638 1.000 0.714 CB 1.614 8 residues pruned to eliminate duplicates Z: 11 12.624 1.936 0.421 0.534 1.000 0.600 CB 1.403 11 residues pruned to eliminate duplicates Z: 8 8.687 1.967 0.211 0.505 0.857 0.143 CB 1.599 8 residues pruned to eliminate duplicates Z: 12 12.790 1.887 0.560 0.724 0.909 0.455 CB 1.178 12 residues pruned to eliminate duplicates Z: 7 5.474 1.978 -0.142 0.613 0.833 0.500 CB 1.419 7 residues pruned to eliminate duplicates Z: 8 5.603 2.020 -0.171 0.391 0.857 0.286 CB 1.656 8 residues pruned to eliminate duplicates Z: 8 7.694 2.005 0.060 0.467 1.000 0.714 CB 1.415 8 residues pruned to eliminate duplicates Z: 7 6.980 2.039 -0.029 0.432 1.000 0.667 CB 1.544 8 residues pruned to eliminate duplicates Z: 7 4.950 1.560 0.249 0.616 0.833 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 6.045 1.647 0.545 0.565 0.800 0.800 O 1.247 5 residues pruned to eliminate duplicates Z: 9 5.336 1.653 0.137 0.540 0.750 0.375 CB 1.287 Z: 6 2.858 1.502 0.308 0.462 0.600 0.400 N 1.127 6 residues pruned to eliminate duplicates Z: 7 4.665 1.541 0.624 0.487 0.667 0.333 N 1.157 9 residues pruned to eliminate duplicates Z: 7 7.964 2.085 0.060 0.836 1.000 0.833 CB 1.101 Z: 8 9.302 1.963 0.047 0.844 1.000 0.857 CB 1.272 7 residues pruned to eliminate duplicates Z: 6 10.799 2.170 0.487 0.765 1.000 1.000 CB 1.184 7 residues pruned to eliminate duplicates Z: 7 5.848 1.732 0.251 0.693 1.000 0.667 CB 0.924 7 residues pruned to eliminate duplicates Z: 9 6.333 1.706 0.597 0.590 0.750 0.500 CB 1.005 9 residues pruned to eliminate duplicates Z: 6 3.827 1.829 0.283 0.440 0.800 0.800 CB 0.970 6 residues pruned to eliminate duplicates Z: 9 6.852 1.830 0.097 0.596 1.000 0.500 CB 1.102 7 residues pruned to eliminate duplicates Z: 8 16.499 2.187 0.435 0.775 0.857 0.714 O 1.819 8 residues pruned to eliminate duplicates Z: 11 10.631 1.866 0.498 0.627 0.800 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 12 15.255 1.956 0.736 0.432 0.818 0.273 CB 1.777 13 residues pruned to eliminate duplicates Z: 7 12.702 2.400 0.311 0.551 0.833 0.500 CB 1.881 7 residues pruned to eliminate duplicates Z: 13 10.432 2.056 0.668 0.359 0.667 0.417 N 1.534 13 residues pruned to eliminate duplicates Z: 17 9.731 1.903 0.379 0.302 0.750 0.438 O 1.540 17 residues pruned to eliminate duplicates Z: 17 12.694 1.989 0.549 0.362 0.812 0.500 CB 1.471 12 residues pruned to eliminate duplicates Z: 11 8.557 1.572 0.506 0.736 0.900 0.700 CB 1.027 12 residues pruned to eliminate duplicates Z: 15 20.430 1.922 0.597 0.840 0.929 0.571 CB 1.430 13 residues pruned to eliminate duplicates Z: 9 12.529 1.684 0.674 0.684 1.000 0.250 CB 1.327 Z: 10 5.390 1.609 0.251 0.747 0.778 0.556 CB 0.921 10 residues pruned to eliminate duplicates Z: 7 6.473 1.832 0.621 0.708 0.833 0.500 CB 0.884 7 residues pruned to eliminate duplicates Z: 8 7.941 1.614 0.875 0.700 1.000 0.857 CB 0.827 7 residues pruned to eliminate duplicates Z: 19 16.713 1.820 0.442 0.865 0.778 0.667 CB 1.414 29 residues pruned to eliminate duplicates Z: 6 2.134 1.276 0.416 0.516 0.600 0.400 O 0.866 119 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 9 E: 6 F: 8 G: 6 H: 9 I: 13 J: 7 K: 8 L: 7 M: 9 N: 18 CC for partial structure against native data = 13.92 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.299, Contrast = 0.491, Connect. = 0.644 for dens.mod. cycle 1 = 0.299, Contrast = 0.567, Connect. = 0.667 for dens.mod. cycle 2 = 0.299, Contrast = 0.602, Connect. = 0.699 for dens.mod. cycle 3 = 0.299, Contrast = 0.597, Connect. = 0.706 for dens.mod. cycle 4 = 0.299, Contrast = 0.594, Connect. = 0.711 for dens.mod. cycle 5 = 0.299, Contrast = 0.591, Connect. = 0.714 for dens.mod. cycle 6 = 0.299, Contrast = 0.589, Connect. = 0.718 for dens.mod. cycle 7 = 0.299, Contrast = 0.587, Connect. = 0.720 for dens.mod. cycle 8 = 0.299, Contrast = 0.584, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.583, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1066 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.260 2.047 -0.184 0.431 1.000 0.800 CB 1.226 B: 11 6.302 1.889 0.138 0.757 1.000 0.400 CB 0.738 C: 7 6.135 1.935 0.164 0.624 0.833 0.667 CB 1.187 D: 6 7.885 2.131 0.624 0.799 0.800 0.600 CB 0.980 E: 9 8.802 2.023 0.272 0.737 0.875 0.625 CB 1.117 11 residues pruned to eliminate duplicates F: 11 10.932 2.016 0.385 0.804 1.000 0.800 CB 0.950 7 residues pruned to eliminate duplicates G: 12 6.016 1.795 0.428 0.526 0.636 0.455 CB 1.083 12 residues pruned to eliminate duplicates H: 8 10.667 1.835 0.673 0.862 0.857 0.714 CB 1.125 I: 7 4.150 1.784 0.508 0.683 0.667 0.500 CB 0.798 J: 11 13.184 2.028 0.327 0.807 1.000 0.700 CB 1.185 11 residues pruned to eliminate duplicates K: 9 3.973 1.566 0.696 0.336 0.750 0.500 CB 0.844 L: 7 12.134 2.176 0.692 0.591 0.833 0.500 CB 1.480 M: 6 2.829 1.892 0.405 0.387 0.800 0.400 CB 0.671 N: 7 3.051 1.412 0.199 0.462 0.833 0.333 CB 0.918 O: 6 3.749 1.857 -0.131 0.583 1.000 0.600 CB 0.960 P: 10 7.530 1.589 0.821 0.591 0.667 0.444 N 1.193 Q: 10 7.167 1.785 0.799 0.760 0.556 0.444 CB 1.063 10 residues pruned to eliminate duplicates R: 10 5.767 1.649 0.579 0.364 0.667 0.333 CB 1.281 S: 7 9.984 2.084 0.385 0.691 0.833 0.500 O 1.423 7 residues pruned to eliminate duplicates T: 6 9.841 1.923 1.065 0.721 0.800 0.200 CB 1.135 7 1.055 1.326 0.132 0.359 0.667 0.500 CB 0.501 ? U: 6 5.572 1.709 0.028 0.483 1.000 0.600 CB 1.444 V: 13 4.323 1.559 0.241 0.237 0.667 0.250 CB 1.314 W: 8 2.084 1.724 0.153 0.245 0.429 0.429 N 1.241 8 residues pruned to eliminate duplicates X: 12 5.671 1.735 0.441 0.173 0.727 0.455 N 1.398 Y: 7 4.336 1.571 0.348 0.647 0.833 0.500 CB 0.875 Z: 6 2.093 1.492 -0.048 0.551 0.800 0.600 CB 0.783 Z: 6 6.514 1.883 0.270 0.522 0.800 0.600 CB 1.489 Z: 6 5.939 1.643 -0.067 0.864 1.000 1.000 O 1.270 Z: 8 2.831 1.802 0.379 0.306 0.429 0.286 CB 1.247 8 residues pruned to eliminate duplicates Z: 7 5.176 1.822 0.244 0.551 1.000 0.833 CB 0.887 6 residues pruned to eliminate duplicates Z: 6 3.588 1.549 0.124 0.383 0.800 0.400 CB 1.306 Z: 7 6.182 1.603 0.724 0.348 0.833 0.500 CB 1.292 Z: 7 8.980 1.929 0.019 0.735 1.000 0.833 CB 1.510 Z: 8 5.548 1.719 0.540 0.303 0.857 0.571 O 1.150 Z: 7 3.137 1.626 0.092 0.531 0.667 0.333 O 1.050 Z: 11 14.139 2.064 0.627 0.532 0.800 0.400 N 1.614 9 residues pruned to eliminate duplicates Z: 6 3.077 1.448 -0.064 0.762 1.000 0.600 CB 0.805 6 residues pruned to eliminate duplicates Z: 10 9.107 2.150 0.441 0.380 0.667 0.333 N 1.671 10 residues pruned to eliminate duplicates Z: 18 11.420 1.857 0.569 0.657 0.765 0.588 CB 1.074 15 residues pruned to eliminate duplicates Z: 6 5.059 1.718 0.061 0.664 0.800 0.600 CB 1.334 Z: 6 4.550 1.420 0.353 0.642 0.800 0.800 O 1.159 Z: 11 10.931 1.881 0.261 0.425 1.000 0.600 N 1.575 Z: 8 4.215 1.577 0.008 0.722 1.000 0.571 CB 0.820 Z: 8 5.366 1.331 0.690 0.736 1.000 0.857 CB 0.729 14 residues pruned to eliminate duplicates Z: 7 6.711 1.686 0.627 0.408 1.000 0.500 CB 1.100 Z: 8 3.470 1.650 0.104 0.235 0.714 0.571 O 1.371 Z: 7 2.833 1.220 0.676 0.511 0.667 0.500 CB 0.838 Z: 6 2.679 1.690 -0.066 0.452 0.800 0.400 N 0.996 Z: 8 7.369 1.744 0.184 0.509 1.000 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 9 2.329 1.339 0.347 0.264 0.750 0.750 CB 0.796 Z: 16 10.232 1.928 0.531 0.467 0.667 0.467 CB 1.388 16 residues pruned to eliminate duplicates Z: 8 3.104 1.654 0.151 0.438 0.571 0.429 N 1.149 Z: 9 6.205 1.713 0.439 0.343 0.750 0.500 O 1.407 Z: 7 2.727 1.860 -0.147 0.274 0.833 0.333 CB 1.088 3 residues pruned to eliminate duplicates Z: 6 3.856 1.467 0.502 0.405 0.800 0.400 N 1.081 7 1.296 1.724 0.120 0.173 0.667 0.500 CB 0.611 ? Z: 7 2.058 1.712 -0.014 0.242 0.500 0.500 CB 1.342 Z: 12 5.166 1.575 0.311 0.309 0.727 0.455 CB 1.282 Z: 7 2.239 1.254 0.210 0.404 0.667 0.333 CB 1.000 Z: 11 9.238 1.565 0.676 0.585 0.900 0.600 CB 1.140 Z: 9 5.451 1.381 0.817 0.540 0.750 0.500 CB 0.984 Z: 8 3.308 1.301 0.256 0.394 0.857 0.286 O 0.999 Z: 7 3.721 1.963 0.343 0.083 0.667 0.333 CB 1.482 Using tripeptides from previous cycle as seeds Z: 9 6.081 1.640 0.124 0.460 1.000 0.375 CB 1.214 Z: 6 4.718 1.710 0.203 0.348 1.000 0.400 CB 1.210 5 residues pruned to eliminate duplicates 6 1.427 1.494 -0.122 0.335 1.000 0.600 CB 0.583 ? Z: 7 5.742 1.615 0.363 0.593 0.833 0.667 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 6.049 1.576 0.343 0.808 1.000 0.800 CB 0.978 5 residues pruned to eliminate duplicates Z: 8 5.909 1.470 0.328 0.662 0.857 0.429 CB 1.149 8 residues pruned to eliminate duplicates Z: 8 8.126 1.770 0.310 0.776 0.857 0.571 CB 1.210 Z: 8 9.048 1.712 0.335 0.797 1.000 0.857 CB 1.154 15 residues pruned to eliminate duplicates Z: 6 8.211 1.836 0.232 0.835 1.000 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 8 4.559 1.608 0.476 0.543 0.714 0.286 CB 0.975 7 residues pruned to eliminate duplicates Z: 6 9.200 2.181 -0.106 0.761 1.000 0.800 CB 1.673 Z: 7 6.730 1.896 0.026 0.855 1.000 1.000 CB 1.043 7 residues pruned to eliminate duplicates Z: 6 5.171 2.042 -0.135 0.342 1.000 0.400 CB 1.555 11 residues pruned to eliminate duplicates Z: 13 10.409 1.886 0.430 0.818 0.917 0.833 CB 0.922 12 residues pruned to eliminate duplicates Z: 10 8.770 1.941 0.269 0.675 0.889 0.444 CB 1.136 10 residues pruned to eliminate duplicates Z: 13 13.144 1.834 0.552 0.861 1.000 0.583 CB 0.980 13 residues pruned to eliminate duplicates Z: 10 7.821 1.916 0.481 0.370 0.778 0.333 CB 1.357 Z: 10 11.128 2.000 0.339 0.798 0.889 0.556 CB 1.200 10 residues pruned to eliminate duplicates Z: 12 10.848 1.983 0.252 0.640 0.818 0.364 CB 1.412 12 residues pruned to eliminate duplicates Z: 11 17.997 2.030 0.636 0.677 1.000 0.700 CB 1.457 23 residues pruned to eliminate duplicates Z: 11 12.508 1.903 0.483 0.733 0.900 0.600 CB 1.263 Z: 10 8.679 2.028 0.341 0.578 0.778 0.333 CB 1.269 10 residues pruned to eliminate duplicates Z: 11 5.429 1.879 0.400 0.257 0.700 0.500 CB 1.231 11 residues pruned to eliminate duplicates Z: 8 6.849 1.945 0.042 0.427 0.857 0.429 CB 1.607 17 residues pruned to eliminate duplicates Z: 6 2.760 1.558 0.925 0.546 0.400 0.400 CB 0.985 Z: 6 5.017 1.531 0.452 0.621 0.800 0.600 CB 1.125 6 residues pruned to eliminate duplicates Z: 9 3.515 1.359 0.976 0.159 0.625 0.500 O 1.123 Z: 8 3.331 1.476 0.431 0.350 0.714 0.429 CB 0.981 Z: 7 6.624 1.446 0.720 0.730 0.833 0.500 N 1.061 Z: 6 3.238 1.474 0.272 0.559 0.800 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 7 3.419 1.640 0.455 0.348 0.667 0.333 CB 1.034 6 residues pruned to eliminate duplicates Z: 7 6.363 1.875 0.004 0.786 1.000 0.833 CB 1.073 Z: 6 6.773 2.021 0.006 0.814 1.000 0.800 CB 1.134 6 residues pruned to eliminate duplicates Z: 7 8.945 1.888 0.342 0.828 1.000 0.833 CB 1.085 7 residues pruned to eliminate duplicates Z: 7 8.521 1.669 0.537 0.754 1.000 0.667 CB 1.081 6 residues pruned to eliminate duplicates Z: 8 6.404 1.918 0.114 0.831 0.857 0.714 CB 0.993 8 residues pruned to eliminate duplicates Z: 7 7.353 1.979 0.132 0.563 0.833 0.500 CB 1.512 7 residues pruned to eliminate duplicates Z: 9 9.094 2.053 0.409 0.619 0.625 0.375 CB 1.590 9 residues pruned to eliminate duplicates Z: 15 11.421 2.006 0.563 0.427 0.714 0.286 CB 1.470 25 residues pruned to eliminate duplicates Z: 10 8.717 1.949 0.403 0.449 0.889 0.556 CB 1.259 8 residues pruned to eliminate duplicates Z: 6 16.458 2.421 0.528 0.799 1.000 0.400 CB 1.532 6 residues pruned to eliminate duplicates Z: 15 7.693 1.952 0.539 0.479 0.571 0.214 N 1.224 15 residues pruned to eliminate duplicates Z: 13 9.740 1.957 0.650 0.584 0.583 0.333 CB 1.377 13 residues pruned to eliminate duplicates Z: 15 19.864 2.032 0.526 0.757 0.857 0.571 CB 1.590 20 residues pruned to eliminate duplicates Z: 15 22.990 2.060 0.625 0.786 0.929 0.857 CB 1.537 15 residues pruned to eliminate duplicates Z: 19 15.428 1.873 0.670 0.692 0.667 0.444 CB 1.464 19 residues pruned to eliminate duplicates Z: 16 11.361 1.978 0.296 0.461 0.800 0.533 CB 1.488 16 residues pruned to eliminate duplicates Z: 17 15.218 2.014 0.443 0.569 0.812 0.562 CB 1.508 17 residues pruned to eliminate duplicates Z: 16 14.798 2.049 0.384 0.586 0.800 0.600 CB 1.551 16 residues pruned to eliminate duplicates Z: 16 12.024 2.008 0.283 0.638 0.733 0.667 CB 1.444 16 residues pruned to eliminate duplicates Z: 15 14.797 2.096 0.472 0.604 0.714 0.571 CB 1.626 15 residues pruned to eliminate duplicates Z: 7 4.484 1.807 0.481 0.346 0.667 0.167 CB 1.213 7 residues pruned to eliminate duplicates Z: 8 4.127 1.797 0.326 0.259 0.714 0.143 CB 1.208 8 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 7 E: 10 F: 8 G: 10 H: 9 I: 11 J: 9 K: 6 L: 8 M: 8 N: 15 CC for partial structure against native data = 10.60 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.299, Contrast = 0.500, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.584, Connect. = 0.664 for dens.mod. cycle 2 = 0.299, Contrast = 0.607, Connect. = 0.694 for dens.mod. cycle 3 = 0.299, Contrast = 0.600, Connect. = 0.702 for dens.mod. cycle 4 = 0.299, Contrast = 0.597, Connect. = 0.708 for dens.mod. cycle 5 = 0.299, Contrast = 0.593, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.590, Connect. = 0.715 for dens.mod. cycle 7 = 0.299, Contrast = 0.588, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.585, Connect. = 0.720 for dens.mod. cycle 9 = 0.299, Contrast = 0.584, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1055 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 20.633 2.215 0.926 0.855 1.000 1.000 CB 1.596 B: 9 4.962 1.924 0.242 0.373 0.500 0.375 CB 1.682 C: 9 5.284 1.951 -0.070 0.345 0.875 0.500 CB 1.393 D: 11 7.236 1.772 -0.042 0.709 0.800 0.500 CB 1.394 E: 8 11.975 1.879 0.867 0.884 0.714 0.714 CB 1.306 F: 8 5.142 1.909 0.630 0.246 0.714 0.571 CB 1.171 8 residues pruned to eliminate duplicates G: 7 7.852 1.841 0.359 0.523 0.833 0.667 N 1.503 8 residues pruned to eliminate duplicates H: 10 6.494 1.913 0.282 0.626 0.778 0.444 CB 1.008 10 residues pruned to eliminate duplicates I: 15 5.801 1.607 0.558 0.287 0.571 0.357 N 1.376 J: 6 4.225 1.713 -0.152 0.771 1.000 0.800 CB 1.023 K: 6 16.795 2.197 0.571 0.715 1.000 0.600 CB 1.791 6 residues pruned to eliminate duplicates L: 6 3.270 1.718 0.351 0.296 0.600 0.600 C 1.319 M: 14 14.020 1.886 0.960 0.827 0.769 0.692 CB 1.030 6 residues pruned to eliminate duplicates N: 19 4.837 1.935 0.390 0.248 0.444 0.278 CB 1.275 O: 6 4.704 1.579 0.514 0.334 0.800 0.600 N 1.319 P: 6 12.342 1.694 1.045 0.575 1.000 0.600 N 1.482 Q: 16 8.227 1.998 0.453 0.439 0.800 0.533 CB 0.974 R: 13 3.739 1.725 0.397 0.226 0.583 0.333 CB 1.058 S: 6 4.743 1.839 0.492 0.696 0.800 0.800 CB 0.808 6 residues pruned to eliminate duplicates T: 11 7.187 1.800 0.261 0.382 0.800 0.400 CB 1.420 U: 6 5.082 1.787 0.153 0.641 0.800 0.600 CB 1.209 10 residues pruned to eliminate duplicates V: 6 3.400 1.645 0.519 0.100 0.800 0.200 CB 1.268 W: 8 3.872 1.224 0.573 0.441 0.857 0.571 N 0.943 X: 9 7.042 1.851 0.152 0.465 0.875 0.500 O 1.382 Y: 16 11.624 1.692 0.613 0.727 0.800 0.533 CB 1.120 Z: 8 3.690 1.323 0.151 0.852 1.000 0.714 CB 0.677 Z: 12 3.812 1.619 0.159 0.313 0.727 0.545 CB 1.036 Z: 8 13.557 1.921 0.454 0.901 1.000 0.857 CB 1.309 26 residues pruned to eliminate duplicates Z: 12 7.977 1.475 0.830 0.743 0.818 0.636 CB 0.877 Z: 6 4.193 1.937 -0.253 0.609 1.000 0.800 CB 1.168 Z: 6 3.427 1.762 0.115 0.449 0.600 0.600 O 1.370 6 residues pruned to eliminate duplicates Z: 6 6.531 1.378 1.720 0.391 0.800 0.400 O 1.093 Z: 6 2.303 1.533 0.135 0.300 0.600 0.600 O 1.233 Z: 21 10.490 1.581 0.679 0.394 0.800 0.450 N 1.236 27 residues pruned to eliminate duplicates Z: 6 2.385 1.418 0.570 0.289 0.600 0.400 N 1.012 Z: 6 2.256 1.343 0.628 0.446 0.600 0.400 CB 0.813 Z: 8 3.901 1.624 0.146 0.497 0.714 0.571 CB 1.112 Z: 6 3.507 1.740 0.198 0.273 0.600 0.200 N 1.622 Z: 6 4.101 1.259 0.501 0.753 0.800 0.800 O 0.969 Z: 8 4.913 1.911 0.690 0.214 0.571 0.286 CB 1.410 Z: 6 6.090 1.853 0.071 0.640 0.800 0.400 CB 1.505 6 1.327 1.428 0.785 0.247 0.600 0.200 CB 0.520 ? 6 1.584 1.750 0.788 0.100 0.600 0.200 CB 0.629 ? Z: 6 2.520 1.284 0.255 0.439 0.800 0.400 N 0.931 Z: 6 3.112 1.402 0.135 0.566 0.800 0.400 O 1.025 Z: 7 5.099 1.941 0.281 0.479 0.667 0.667 CB 1.283 Z: 6 4.042 1.622 0.706 0.514 0.600 0.600 CB 1.073 Z: 6 2.795 1.369 0.075 0.324 0.800 0.600 CB 1.288 Z: 8 4.146 1.437 0.619 0.272 0.857 0.429 N 1.018 Z: 9 3.944 1.635 0.070 0.297 0.750 0.375 N 1.334 Z: 7 3.496 1.507 0.192 0.448 1.000 0.667 CB 0.838 Z: 7 3.746 1.482 0.072 0.486 0.833 0.667 O 1.172 Z: 6 2.045 1.424 0.104 0.448 0.800 0.600 CB 0.767 Z: 9 4.005 1.451 0.377 0.247 0.750 0.500 N 1.264 Z: 9 4.263 1.538 0.442 0.549 0.750 0.250 CB 0.863 9 residues pruned to eliminate duplicates Z: 8 4.957 1.545 0.475 0.399 0.714 0.429 O 1.281 Z: 7 3.571 1.729 0.231 0.268 0.667 0.500 CB 1.338 Z: 7 6.008 1.843 0.102 0.689 1.000 0.500 CB 1.016 6 residues pruned to eliminate duplicates Z: 9 3.310 1.617 -0.048 0.220 0.875 0.500 CB 1.207 Z: 7 5.787 1.731 0.306 0.549 0.833 0.333 N 1.195 Z: 11 5.670 1.535 0.937 0.229 0.700 0.400 N 1.181 Using tripeptides from previous cycle as seeds Z: 7 5.174 1.647 0.591 0.428 0.667 0.333 CB 1.303 Z: 6 4.139 1.472 0.652 0.436 0.600 0.400 O 1.355 6 residues pruned to eliminate duplicates Z: 8 4.319 1.492 0.260 0.416 0.714 0.429 N 1.327 Z: 6 3.721 1.394 0.590 0.307 0.800 0.600 O 1.162 Z: 7 5.934 1.600 0.242 0.792 0.833 0.667 CB 1.132 Z: 6 5.820 1.686 0.292 0.671 0.800 0.600 CB 1.276 7 residues pruned to eliminate duplicates Z: 8 7.031 1.447 0.518 0.741 0.857 0.286 CB 1.137 6 residues pruned to eliminate duplicates Z: 11 6.931 1.723 0.170 0.497 0.800 0.500 O 1.364 9 residues pruned to eliminate duplicates Z: 9 7.828 1.767 0.458 0.608 0.750 0.375 CB 1.292 10 residues pruned to eliminate duplicates Z: 10 9.670 1.718 0.181 0.674 1.000 0.778 CB 1.353 10 residues pruned to eliminate duplicates Z: 8 10.647 1.818 0.484 0.736 0.857 0.429 CB 1.408 8 residues pruned to eliminate duplicates Z: 10 8.827 1.648 0.325 0.671 0.889 0.556 CB 1.294 9 residues pruned to eliminate duplicates Z: 6 3.890 1.913 0.175 0.502 0.800 0.200 CB 0.965 6 residues pruned to eliminate duplicates Z: 11 6.516 2.010 -0.005 0.325 1.000 0.500 CB 1.249 11 residues pruned to eliminate duplicates Z: 11 7.609 1.962 0.296 0.423 0.800 0.300 CB 1.282 11 residues pruned to eliminate duplicates Z: 12 9.216 1.957 0.443 0.389 0.818 0.273 CB 1.353 12 residues pruned to eliminate duplicates Z: 12 8.747 1.939 0.288 0.361 0.818 0.364 CB 1.500 12 residues pruned to eliminate duplicates Z: 9 13.078 2.134 0.429 0.523 1.000 0.250 CB 1.483 9 residues pruned to eliminate duplicates Z: 11 8.881 2.020 0.403 0.319 0.700 0.200 O 1.729 Z: 12 12.368 1.723 0.759 0.616 0.909 0.545 CB 1.212 10 residues pruned to eliminate duplicates Z: 6 6.730 1.771 1.137 0.424 0.800 0.400 O 1.076 6 residues pruned to eliminate duplicates Z: 8 5.841 1.709 0.391 0.343 0.714 0.429 CB 1.543 8 residues pruned to eliminate duplicates Z: 10 13.406 2.012 0.388 0.605 0.889 0.333 CB 1.628 12 residues pruned to eliminate duplicates Z: 10 16.961 1.945 0.470 0.831 1.000 0.778 CB 1.486 9 residues pruned to eliminate duplicates Z: 9 8.764 1.897 0.279 0.764 0.750 0.750 CB 1.348 9 residues pruned to eliminate duplicates Z: 12 7.030 1.830 0.145 0.517 0.818 0.182 CB 1.216 12 residues pruned to eliminate duplicates Z: 8 8.966 2.093 0.089 0.524 0.857 0.571 CB 1.694 Z: 6 4.001 1.748 0.222 0.673 0.800 0.800 O 0.893 5 residues pruned to eliminate duplicates Z: 8 2.710 1.756 0.145 0.286 0.571 0.143 CB 1.135 Z: 6 2.469 1.494 -0.108 0.378 0.800 0.400 CB 1.180 Z: 6 2.515 1.533 0.365 0.427 0.600 0.200 CB 0.966 Z: 6 2.683 1.642 0.249 0.318 0.600 0.400 CB 1.191 Z: 8 3.467 1.684 0.290 0.206 0.857 0.143 CB 0.998 6 residues pruned to eliminate duplicates Z: 6 5.056 1.315 0.761 0.626 0.800 0.800 CB 1.084 8 residues pruned to eliminate duplicates Z: 6 4.047 1.370 0.545 0.498 0.800 0.200 CB 1.071 Z: 7 6.159 1.506 0.639 0.791 1.000 0.667 CB 0.789 7 residues pruned to eliminate duplicates Z: 7 6.377 1.809 0.574 0.680 0.833 0.667 CB 0.930 7 residues pruned to eliminate duplicates Z: 9 4.077 1.693 0.370 0.440 0.625 0.375 CB 1.058 6 residues pruned to eliminate duplicates Z: 7 2.616 1.854 -0.118 0.716 1.000 0.833 CB 0.537 Z: 8 5.677 1.949 0.252 0.725 0.571 0.000 CB 1.256 Z: 14 10.462 1.808 0.612 0.755 0.615 0.385 CB 1.289 25 residues pruned to eliminate duplicates Z: 10 10.838 1.925 0.510 0.708 0.778 0.556 CB 1.322 10 residues pruned to eliminate duplicates Z: 12 11.797 1.854 0.659 0.515 0.818 0.455 N 1.392 Z: 14 16.906 2.065 0.498 0.835 0.769 0.692 CB 1.476 28 residues pruned to eliminate duplicates Z: 10 9.974 1.591 0.462 0.775 1.000 0.778 O 1.121 9 residues pruned to eliminate duplicates Z: 7 16.087 1.978 0.687 0.849 1.000 0.833 CB 1.459 8 residues pruned to eliminate duplicates Z: 17 19.238 1.874 0.683 0.841 0.938 0.750 CB 1.213 15 residues pruned to eliminate duplicates Z: 13 14.880 1.984 0.543 0.796 0.750 0.500 CB 1.443 13 residues pruned to eliminate duplicates Z: 9 8.639 1.877 0.568 0.615 0.750 0.625 CB 1.240 9 residues pruned to eliminate duplicates Z: 16 11.900 1.909 0.496 0.427 0.800 0.533 CB 1.450 16 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 6 E: 8 F: 7 G: 7 H: 6 I: 12 J: 6 K: 6 L: 17 CC for partial structure against native data = 12.94 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.299, Contrast = 0.524, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.610, Connect. = 0.664 for dens.mod. cycle 2 = 0.299, Contrast = 0.637, Connect. = 0.695 for dens.mod. cycle 3 = 0.299, Contrast = 0.626, Connect. = 0.702 for dens.mod. cycle 4 = 0.299, Contrast = 0.618, Connect. = 0.708 for dens.mod. cycle 5 = 0.299, Contrast = 0.612, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.608, Connect. = 0.715 for dens.mod. cycle 7 = 0.299, Contrast = 0.605, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.603, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.600, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1055 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 274 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.894 2.191 0.603 0.780 1.000 1.000 CB 1.080 B: 7 8.450 2.079 0.115 0.699 0.833 0.500 CB 1.490 C: 6 3.664 1.847 0.350 0.311 0.600 0.400 CB 1.351 D: 6 7.034 2.274 0.659 0.796 1.000 0.600 CB 0.643 E: 9 6.701 2.076 0.823 0.703 0.625 0.500 CB 0.833 6 residues pruned to eliminate duplicates F: 6 3.458 1.786 0.420 0.294 0.600 0.400 O 1.280 G: 6 6.123 1.802 1.010 0.565 0.800 0.400 CB 0.888 H: 18 24.227 2.030 0.566 0.841 0.941 0.706 CB 1.464 7 residues pruned to eliminate duplicates I: 6 4.213 1.888 0.139 0.612 0.600 0.400 CB 1.313 J: 8 7.022 1.769 -0.010 0.757 1.000 0.857 CB 1.206 6 residues pruned to eliminate duplicates K: 12 2.750 1.618 -0.103 0.375 0.636 0.273 CB 1.026 L: 10 2.112 1.750 0.061 0.304 0.556 0.222 CB 0.849 6 residues pruned to eliminate duplicates M: 10 6.930 1.381 0.229 0.805 1.000 0.778 O 1.043 N: 9 2.921 1.730 0.553 0.232 0.625 0.250 CB 0.840 O: 6 5.298 1.643 0.233 0.791 0.800 0.800 CB 1.132 7 residues pruned to eliminate duplicates P: 6 3.525 1.534 0.206 0.438 0.800 0.400 CB 1.135 Q: 7 4.962 1.656 0.756 0.298 0.667 0.333 N 1.308 5 residues pruned to eliminate duplicates R: 8 7.508 1.847 0.157 0.669 0.857 0.714 O 1.324 8 residues pruned to eliminate duplicates S: 7 3.363 1.458 0.500 0.464 0.667 0.500 N 0.977 T: 6 2.721 1.736 -0.082 0.456 0.800 0.400 CB 1.000 U: 11 15.186 2.008 0.568 0.824 0.800 0.600 O 1.440 11 residues pruned to eliminate duplicates V: 8 3.997 1.652 0.175 0.368 0.714 0.571 O 1.255 8 residues pruned to eliminate duplicates W: 9 5.773 1.949 0.098 0.474 0.875 0.500 CB 1.119 X: 6 2.656 1.915 0.136 0.309 0.400 0.400 CB 1.687 Y: 7 5.955 1.779 0.469 0.506 1.000 0.500 CB 0.925 Z: 11 3.637 1.609 0.394 0.304 0.500 0.300 CB 1.276 Z: 8 5.721 1.746 0.194 0.463 0.857 0.286 CB 1.257 Z: 7 3.772 1.677 1.031 0.249 0.500 0.500 CB 1.208 Z: 8 7.913 2.059 0.465 0.603 0.714 0.714 CB 1.258 Z: 12 3.258 1.769 0.119 0.156 0.636 0.273 CB 1.189 Z: 9 6.199 1.606 0.683 0.300 0.750 0.500 N 1.352 Z: 8 4.881 1.764 -0.039 0.497 0.857 0.571 CB 1.274 Z: 6 4.340 1.740 0.241 0.579 0.800 0.600 CB 1.041 Z: 8 7.191 1.961 0.160 0.438 0.857 0.429 CB 1.486 9 residues pruned to eliminate duplicates Z: 10 3.521 1.518 1.035 0.149 0.667 0.222 N 0.878 Z: 6 2.279 1.885 0.204 0.218 0.600 0.200 CB 1.042 Z: 12 12.195 2.127 0.935 0.826 0.727 0.455 CB 0.926 Z: 8 3.691 1.592 0.366 0.315 0.714 0.571 CB 1.101 8 residues pruned to eliminate duplicates Z: 6 3.797 1.374 0.342 0.297 1.000 1.000 CB 1.155 Z: 6 7.743 1.808 0.669 0.433 0.800 0.600 CB 1.538 Z: 11 6.138 1.860 0.243 0.484 0.500 0.300 CB 1.706 6 1.709 1.367 0.340 0.270 0.600 0.400 N 0.902 ? Z: 11 2.813 1.764 0.537 0.168 0.600 0.400 CB 0.818 Z: 7 2.782 1.265 0.231 0.361 0.833 0.500 O 1.016 Z: 9 5.000 1.536 0.471 0.317 0.750 0.500 N 1.277 Z: 12 2.856 1.520 0.849 0.465 0.545 0.273 CB 0.582 13 residues pruned to eliminate duplicates 8 1.259 1.391 -0.122 0.175 0.714 0.429 CB 0.808 ? 6 1.816 1.492 0.525 0.100 0.600 0.400 CB 0.991 ? Z: 7 4.317 1.385 0.344 0.506 0.833 0.500 O 1.129 7 1.932 1.568 0.473 0.240 0.500 0.500 CB 0.923 ? 6 0.701 1.212 0.205 0.365 0.400 0.400 CB 0.620 ? Z: 7 6.300 1.501 0.655 0.298 1.000 0.667 O 1.297 Z: 9 4.016 1.778 0.453 0.331 0.500 0.250 CB 1.322 Z: 6 6.632 1.825 1.028 0.299 0.600 0.600 N 1.672 Z: 6 3.287 1.492 0.598 0.305 0.600 0.400 O 1.277 7 1.842 1.317 0.187 0.419 0.667 0.500 O 0.785 ? Z: 24 10.200 1.877 0.281 0.366 0.696 0.478 CB 1.468 Z: 7 4.470 1.555 0.101 0.415 0.833 0.333 N 1.397 6 1.175 1.250 0.194 0.172 0.600 0.200 CB 0.873 ? Using tripeptides from previous cycle as seeds Z: 6 8.517 1.988 0.193 0.874 1.000 1.000 CB 1.168 6 1.888 1.510 -0.082 0.367 0.600 0.200 CB 1.170 ? Z: 6 2.159 1.896 0.572 0.323 0.600 0.400 CB 0.655 6 residues pruned to eliminate duplicates Z: 6 9.355 2.220 0.111 0.500 1.000 0.600 CB 1.696 16 residues pruned to eliminate duplicates Z: 7 5.245 1.480 0.769 0.448 0.667 0.500 CB 1.295 Z: 6 2.336 1.392 0.267 0.633 1.000 0.400 CB 0.522 Z: 6 2.477 1.344 0.265 0.595 0.600 0.000 N 0.991 Z: 8 3.995 1.568 0.361 0.386 0.571 0.286 O 1.398 6 residues pruned to eliminate duplicates Z: 6 4.376 1.862 -0.107 0.519 0.800 0.400 CB 1.443 5 residues pruned to eliminate duplicates Z: 7 6.322 1.853 0.180 0.671 1.000 0.667 CB 1.008 16 residues pruned to eliminate duplicates Z: 9 3.770 1.209 0.293 0.571 0.875 0.375 CB 0.910 Z: 11 10.041 1.862 1.140 0.812 0.600 0.500 CB 1.013 10 residues pruned to eliminate duplicates Z: 10 13.646 1.824 0.701 0.758 1.000 0.667 CB 1.165 13 residues pruned to eliminate duplicates Z: 13 11.405 1.831 0.618 0.758 0.917 0.667 CB 0.964 13 residues pruned to eliminate duplicates Z: 10 10.832 1.961 0.373 0.631 0.889 0.444 CB 1.333 10 residues pruned to eliminate duplicates Z: 10 11.925 1.933 0.310 0.651 1.000 0.444 CB 1.364 10 residues pruned to eliminate duplicates Z: 12 11.465 1.978 0.552 0.563 0.909 0.364 CB 1.166 12 residues pruned to eliminate duplicates Z: 11 6.844 2.050 0.294 0.662 0.600 0.400 CB 1.170 11 residues pruned to eliminate duplicates Z: 6 2.877 1.210 0.392 0.457 0.800 0.600 N 0.998 Z: 10 19.806 2.286 0.670 0.896 0.889 0.556 CB 1.394 10 residues pruned to eliminate duplicates Z: 9 6.668 2.427 0.240 0.391 0.750 0.375 CB 1.173 9 residues pruned to eliminate duplicates Z: 9 14.712 2.141 0.732 0.540 0.750 0.500 N 1.799 9 residues pruned to eliminate duplicates Z: 14 10.390 1.964 0.433 0.471 0.769 0.308 CB 1.372 14 residues pruned to eliminate duplicates Z: 13 16.047 2.017 0.739 0.390 0.917 0.250 CB 1.618 13 residues pruned to eliminate duplicates Z: 15 19.564 1.979 0.668 0.794 0.929 0.714 CB 1.318 51 residues pruned to eliminate duplicates Z: 9 17.533 2.283 0.237 0.847 1.000 0.500 CB 1.630 9 residues pruned to eliminate duplicates Z: 14 21.752 2.301 0.481 0.615 0.923 0.538 CB 1.719 14 residues pruned to eliminate duplicates Z: 16 14.229 2.033 0.596 0.416 0.800 0.467 CB 1.546 16 residues pruned to eliminate duplicates Z: 13 9.792 2.192 0.457 0.384 0.667 0.583 CB 1.502 13 residues pruned to eliminate duplicates Z: 13 19.761 2.343 0.536 0.639 0.833 0.583 CB 1.670 13 residues pruned to eliminate duplicates Z: 17 13.645 2.035 0.583 0.565 0.812 0.562 CB 1.223 17 residues pruned to eliminate duplicates Z: 16 13.326 1.920 0.731 0.634 0.667 0.533 CB 1.369 16 residues pruned to eliminate duplicates Z: 16 13.021 2.113 0.346 0.696 0.733 0.533 CB 1.349 16 residues pruned to eliminate duplicates Z: 7 6.385 1.888 0.603 0.603 0.667 0.333 CB 1.171 7 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 7 F: 6 G: 6 H: 9 I: 8 J: 8 K: 14 L: 6 M: 18 CC for partial structure against native data = 12.76 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.299, Contrast = 0.519, Connect. = 0.653 for dens.mod. cycle 1 = 0.299, Contrast = 0.603, Connect. = 0.669 for dens.mod. cycle 2 = 0.299, Contrast = 0.628, Connect. = 0.700 for dens.mod. cycle 3 = 0.299, Contrast = 0.618, Connect. = 0.706 for dens.mod. cycle 4 = 0.299, Contrast = 0.610, Connect. = 0.712 for dens.mod. cycle 5 = 0.299, Contrast = 0.605, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.602, Connect. = 0.718 for dens.mod. cycle 7 = 0.299, Contrast = 0.599, Connect. = 0.719 for dens.mod. cycle 8 = 0.299, Contrast = 0.598, Connect. = 0.722 for dens.mod. cycle 9 = 0.299, Contrast = 0.596, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1043 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.491 2.183 0.754 0.741 0.833 0.667 CB 1.288 B: 7 12.011 2.443 0.486 0.812 1.000 0.667 CB 1.029 C: 7 13.033 2.104 0.334 0.802 1.000 0.833 CB 1.456 D: 8 7.878 2.156 0.251 0.511 0.714 0.571 O 1.528 E: 11 13.367 2.049 0.411 0.829 0.800 0.500 CB 1.375 7 residues pruned to eliminate duplicates F: 6 5.494 2.214 -0.014 0.793 0.800 0.400 CB 1.088 5 residues pruned to eliminate duplicates G: 10 6.286 1.923 -0.056 0.498 0.889 0.444 CB 1.301 H: 8 4.581 2.096 -0.358 0.657 0.857 0.571 CB 1.298 I: 10 4.717 1.987 -0.227 0.513 0.889 0.444 CB 1.136 8 residues pruned to eliminate duplicates J: 6 9.546 1.993 0.344 0.777 1.000 0.600 CB 1.248 K: 6 2.558 2.055 -0.270 0.299 0.800 0.200 CB 1.195 L: 11 5.258 2.010 0.029 0.515 0.700 0.500 CB 1.131 19 residues pruned to eliminate duplicates M: 8 5.204 1.617 0.270 0.434 0.857 0.571 CB 1.197 N: 12 10.176 1.816 0.224 0.779 0.909 0.636 CB 1.188 O: 8 5.247 2.101 -0.244 0.662 0.857 0.429 CB 1.254 8 residues pruned to eliminate duplicates P: 6 11.347 2.145 0.041 0.799 1.000 0.800 CB 1.750 Q: 6 2.974 1.827 0.119 0.611 0.800 0.400 CB 0.732 R: 7 4.579 1.624 0.832 0.638 1.000 0.333 CB 0.552 S: 10 4.313 1.652 0.604 0.253 0.667 0.444 CB 1.080 T: 7 5.609 2.085 0.299 0.480 0.667 0.167 N 1.294 U: 10 11.637 1.891 0.433 0.750 0.889 0.889 CB 1.288 10 residues pruned to eliminate duplicates V: 6 7.433 1.857 0.179 0.713 1.000 0.800 N 1.251 6 residues pruned to eliminate duplicates W: 7 10.852 1.949 0.789 0.854 0.833 0.833 CB 1.127 X: 6 2.463 2.132 -0.472 0.564 0.800 0.200 CB 1.151 Y: 8 3.734 1.723 0.212 0.467 0.571 0.286 CB 1.223 Z: 8 3.735 1.966 0.121 0.227 0.571 0.429 CB 1.543 Z: 7 4.078 1.556 0.415 0.433 0.833 0.500 CB 0.972 7 residues pruned to eliminate duplicates Z: 6 3.634 1.611 0.243 0.257 0.800 0.400 O 1.341 Z: 7 3.736 1.636 0.038 0.336 0.833 0.333 CB 1.289 Z: 6 11.194 1.879 0.428 0.658 1.000 0.600 N 1.610 Z: 6 3.761 1.352 0.745 0.480 0.800 0.400 CB 0.909 Z: 17 18.366 2.028 0.490 0.820 0.938 0.688 CB 1.228 19 residues pruned to eliminate duplicates Z: 7 5.598 1.846 0.480 0.370 0.833 0.500 O 1.154 Z: 12 9.001 2.025 0.297 0.349 0.818 0.455 CB 1.488 Z: 11 8.721 2.039 0.365 0.477 0.800 0.600 CB 1.268 Z: 10 9.123 1.966 0.217 0.485 0.889 0.556 CB 1.451 7 residues pruned to eliminate duplicates Z: 7 2.836 1.653 0.601 0.402 0.333 0.333 CB 1.455 Z: 7 4.917 1.589 0.743 0.399 0.833 0.833 CB 0.967 7 residues pruned to eliminate duplicates Z: 7 3.635 1.538 0.075 0.376 0.833 0.500 CB 1.229 Z: 6 7.560 1.407 1.090 0.598 1.000 0.400 CB 1.047 Z: 6 2.409 1.508 0.920 0.100 0.600 0.400 CB 1.034 Z: 7 6.057 1.937 -0.060 0.468 1.000 0.500 CB 1.402 7 residues pruned to eliminate duplicates Z: 6 4.240 1.666 0.155 0.484 0.800 0.400 N 1.252 Z: 8 5.359 1.549 0.013 0.543 1.000 0.429 N 1.238 Z: 9 3.854 1.627 0.207 0.505 0.625 0.250 N 1.104 Z: 6 2.593 1.278 0.497 0.466 0.800 0.400 CB 0.784 Z: 12 3.228 1.663 0.013 0.293 0.727 0.273 CB 1.001 Z: 10 4.540 1.575 0.608 0.278 0.667 0.444 O 1.151 Z: 7 5.017 1.308 0.990 0.496 0.833 0.500 O 0.949 Z: 6 2.786 1.304 0.241 0.573 0.800 0.600 CB 0.896 Z: 7 4.870 1.674 0.216 0.246 1.000 0.500 N 1.309 Z: 8 3.975 1.467 0.481 0.404 0.714 0.429 CB 1.071 Z: 17 8.322 2.061 0.502 0.532 0.500 0.438 CB 1.302 17 residues pruned to eliminate duplicates Z: 7 2.524 1.283 0.325 0.319 0.833 0.167 O 0.888 Z: 6 3.875 1.736 0.368 0.453 0.600 0.400 CB 1.276 Z: 9 3.535 1.406 0.236 0.380 0.750 0.375 CB 1.089 6 1.226 1.089 0.080 0.538 0.800 0.600 O 0.562 ? Z: 6 7.336 2.057 -0.112 0.548 1.000 0.600 CB 1.715 6 residues pruned to eliminate duplicates 8 1.862 1.738 0.501 0.286 0.429 0.429 CB 0.801 ? Z: 6 2.747 1.276 0.905 0.272 0.600 0.400 CB 1.091 Z: 11 7.071 1.798 0.737 0.337 0.600 0.400 CB 1.425 Z: 6 2.028 1.455 0.042 0.321 0.600 0.600 N 1.214 7 1.464 1.807 0.408 0.183 0.333 0.167 CB 1.032 ? 9 1.866 1.417 0.444 0.203 0.375 0.250 O 1.222 ? Using tripeptides from previous cycle as seeds Z: 6 3.455 1.322 0.561 0.330 0.800 0.800 N 1.128 Z: 11 5.116 1.465 0.612 0.276 0.700 0.200 CB 1.262 10 residues pruned to eliminate duplicates Z: 6 2.441 1.269 0.270 0.324 0.800 0.400 CA 1.028 Z: 7 3.817 1.084 0.829 0.565 1.000 0.667 N 0.738 Z: 6 5.692 1.606 0.419 0.336 1.000 0.600 N 1.336 7 residues pruned to eliminate duplicates Z: 7 3.565 1.543 0.432 0.233 0.833 0.333 O 1.078 7 residues pruned to eliminate duplicates Z: 6 9.137 1.839 0.437 0.837 1.000 0.800 CB 1.156 5 residues pruned to eliminate duplicates Z: 6 9.902 2.131 0.070 0.855 1.000 1.000 CB 1.433 6 residues pruned to eliminate duplicates Z: 7 4.705 1.938 0.132 0.536 0.667 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 7 3.616 2.026 -0.139 0.526 0.500 0.167 CB 1.649 Z: 6 2.665 1.603 0.206 0.285 0.600 0.000 CB 1.309 6 residues pruned to eliminate duplicates Z: 6 3.675 1.458 0.720 0.251 0.800 0.600 CB 1.091 4 residues pruned to eliminate duplicates Z: 7 4.210 1.535 -0.043 0.650 0.833 0.667 CB 1.221 Z: 8 5.169 1.626 0.229 0.454 0.714 0.571 N 1.435 7 residues pruned to eliminate duplicates Z: 9 4.950 1.664 0.078 0.395 0.750 0.500 O 1.453 8 residues pruned to eliminate duplicates Z: 8 7.802 1.882 0.393 0.696 0.857 0.571 CB 1.097 7 residues pruned to eliminate duplicates Z: 7 5.089 1.804 0.319 0.669 0.833 0.667 CB 0.897 7 residues pruned to eliminate duplicates Z: 8 5.903 1.890 0.138 0.415 0.857 0.429 CB 1.322 8 residues pruned to eliminate duplicates Z: 8 5.798 1.944 0.518 0.339 0.714 0.143 CB 1.239 7 residues pruned to eliminate duplicates Z: 7 5.888 1.803 0.071 0.622 1.000 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 10.518 2.065 0.612 0.684 0.800 0.200 CB 1.492 6 residues pruned to eliminate duplicates Z: 10 4.256 1.882 0.420 0.143 0.667 0.333 CB 1.238 Z: 6 2.201 1.548 0.520 0.369 0.600 0.200 CB 0.802 6 residues pruned to eliminate duplicates Z: 12 7.160 1.775 0.365 0.340 0.818 0.364 CB 1.296 22 residues pruned to eliminate duplicates Z: 9 9.108 1.941 0.648 0.669 0.750 0.375 CB 1.148 Z: 15 15.692 1.817 0.656 0.841 0.929 0.786 CB 1.119 21 residues pruned to eliminate duplicates Z: 10 17.130 2.008 0.612 0.827 0.889 0.667 CB 1.496 10 residues pruned to eliminate duplicates Z: 15 10.758 1.917 0.477 0.602 0.786 0.643 CB 1.172 15 residues pruned to eliminate duplicates Z: 11 12.185 2.119 0.456 0.636 0.900 0.300 CB 1.221 11 residues pruned to eliminate duplicates Z: 9 8.179 2.047 0.578 0.482 0.625 0.375 CB 1.459 9 residues pruned to eliminate duplicates Z: 6 11.316 2.217 0.632 0.633 0.800 0.400 N 1.544 6 residues pruned to eliminate duplicates Z: 9 8.666 2.027 0.267 0.544 0.750 0.375 CB 1.523 9 residues pruned to eliminate duplicates Z: 15 14.642 2.118 0.747 0.401 0.786 0.286 CB 1.494 23 residues pruned to eliminate duplicates Z: 12 21.840 2.132 0.724 0.832 1.000 0.727 CB 1.346 10 residues pruned to eliminate duplicates Z: 12 10.716 2.006 0.466 0.714 0.727 0.455 CB 1.244 12 residues pruned to eliminate duplicates Z: 9 14.982 2.511 0.405 0.565 0.750 0.250 CB 1.879 9 residues pruned to eliminate duplicates Z: 14 14.811 2.077 0.457 0.569 0.846 0.308 CB 1.501 14 residues pruned to eliminate duplicates Z: 10 12.922 2.258 0.451 0.563 0.778 0.333 CB 1.589 10 residues pruned to eliminate duplicates Z: 15 15.013 2.110 0.334 0.564 0.786 0.429 CB 1.706 15 residues pruned to eliminate duplicates Z: 13 8.458 2.057 0.255 0.535 0.667 0.333 CB 1.371 13 residues pruned to eliminate duplicates Z: 14 12.437 2.246 0.546 0.414 0.692 0.077 CB 1.571 16 residues pruned to eliminate duplicates Z: 18 14.943 1.959 0.583 0.688 0.824 0.647 CB 1.194 18 residues pruned to eliminate duplicates Z: 17 11.783 2.045 0.396 0.520 0.688 0.500 CB 1.471 Z: 8 6.520 1.952 0.117 0.720 0.857 0.857 CB 1.081 10 residues pruned to eliminate duplicates Z: 8 12.755 2.170 0.228 0.782 1.000 0.714 CB 1.411 9 residues pruned to eliminate duplicates Z: 6 5.762 2.080 0.469 0.653 0.800 0.800 CB 0.915 6 residues pruned to eliminate duplicates Z: 15 14.235 2.033 0.449 0.512 0.786 0.643 CB 1.623 14 residues pruned to eliminate duplicates 87 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 9 D: 6 E: 6 F: 7 G: 6 H: 7 I: 15 J: 16 CC for partial structure against native data = 11.36 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.299, Contrast = 0.520, Connect. = 0.646 for dens.mod. cycle 1 = 0.299, Contrast = 0.609, Connect. = 0.664 for dens.mod. cycle 2 = 0.299, Contrast = 0.639, Connect. = 0.695 for dens.mod. cycle 3 = 0.299, Contrast = 0.630, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.620, Connect. = 0.707 for dens.mod. cycle 5 = 0.299, Contrast = 0.614, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.609, Connect. = 0.715 for dens.mod. cycle 7 = 0.299, Contrast = 0.606, Connect. = 0.719 for dens.mod. cycle 8 = 0.299, Contrast = 0.604, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.601, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1059 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 6.743 2.065 0.328 0.178 0.727 0.455 N 1.504 B: 9 4.554 1.890 0.216 0.322 0.625 0.250 CB 1.364 C: 7 3.150 2.191 0.577 0.274 0.500 0.333 CB 0.961 D: 11 4.722 1.853 0.170 0.296 0.600 0.400 CB 1.443 E: 8 6.814 2.074 0.379 0.394 0.714 0.286 CB 1.410 9 residues pruned to eliminate duplicates F: 11 7.340 2.006 0.319 0.331 0.700 0.400 CB 1.508 11 residues pruned to eliminate duplicates G: 6 6.892 2.061 -0.042 0.638 1.000 0.200 CB 1.371 6 1.995 1.502 -0.316 0.507 1.000 0.400 CB 0.862 ? H: 7 4.731 1.943 0.423 0.249 0.667 0.667 CB 1.399 6 residues pruned to eliminate duplicates I: 6 3.842 1.755 0.200 0.430 0.600 0.600 CB 1.463 J: 6 6.009 2.054 0.554 0.433 0.600 0.400 CB 1.504 K: 10 6.061 1.804 0.572 0.266 0.667 0.222 N 1.395 L: 7 8.784 1.710 0.225 0.611 1.000 0.333 CB 1.542 6 residues pruned to eliminate duplicates M: 8 5.193 1.865 0.311 0.433 0.571 0.286 N 1.505 N: 6 8.217 1.581 0.607 0.877 1.000 1.000 CB 1.050 O: 6 4.254 1.779 0.495 0.417 0.800 0.400 N 0.974 P: 8 2.406 1.541 0.814 0.169 0.429 0.143 O 1.135 Q: 6 4.371 1.707 0.700 0.282 0.600 0.600 CB 1.436 R: 6 4.470 1.338 0.303 0.481 1.000 0.600 O 1.169 S: 7 3.584 1.692 0.238 0.352 0.833 0.667 CB 0.983 T: 7 8.191 1.827 0.111 0.471 1.000 0.667 CB 1.697 U: 6 10.461 2.120 0.439 0.777 0.800 0.800 O 1.500 V: 6 4.656 1.813 0.366 0.457 0.800 0.400 CB 1.099 W: 8 4.078 1.649 0.550 0.235 0.571 0.429 N 1.437 X: 6 6.098 1.508 0.360 0.779 1.000 0.800 O 1.039 Y: 7 3.347 1.718 0.118 0.279 1.000 0.500 CB 0.913 Z: 8 13.219 2.309 0.297 0.779 0.857 0.571 CB 1.522 Z: 8 9.125 2.298 0.410 0.743 0.714 0.571 CB 1.199 7 residues pruned to eliminate duplicates Z: 10 7.406 1.899 0.412 0.513 0.778 0.444 CB 1.169 Z: 8 3.076 1.915 0.011 0.439 0.429 0.286 CB 1.491 Z: 10 7.680 1.949 0.651 0.655 0.667 0.444 CB 1.034 10 residues pruned to eliminate duplicates Z: 12 13.560 2.192 0.822 0.368 0.636 0.273 N 1.855 7 residues pruned to eliminate duplicates Z: 6 7.131 1.863 0.848 0.459 0.600 0.600 CB 1.609 6 -0.077 1.395 0.238 0.260 1.000 0.400 CB-0.026 ? Z: 6 6.578 1.482 0.503 0.846 1.000 1.000 O 0.982 Z: 8 14.706 2.169 0.521 0.549 1.000 0.571 N 1.607 Z: 8 4.187 1.775 1.273 0.432 0.571 0.286 CB 0.736 Z: 12 7.117 1.827 0.076 0.491 0.818 0.455 CB 1.346 14 residues pruned to eliminate duplicates Z: 6 9.123 1.609 1.075 0.787 0.800 0.400 CB 1.187 Z: 6 4.233 1.808 0.032 0.532 0.800 0.600 CB 1.230 Z: 9 3.822 1.797 0.280 0.380 0.750 0.250 CB 0.890 Z: 6 6.920 2.026 0.205 0.376 1.000 0.600 N 1.447 Z: 11 3.573 1.618 0.475 0.131 0.700 0.300 CB 1.072 16 residues pruned to eliminate duplicates Z: 6 2.242 1.312 0.231 0.459 0.800 0.600 CB 0.809 Z: 7 3.402 1.642 0.415 0.263 0.667 0.333 N 1.175 Z: 7 5.043 1.715 -0.031 0.668 0.833 0.333 CB 1.272 Z: 6 5.463 1.709 0.264 0.570 0.800 0.600 O 1.322 Z: 7 7.336 2.014 0.273 0.875 1.000 1.000 CB 0.850 Z: 9 5.362 2.011 0.295 0.184 0.750 0.375 CB 1.420 Z: 8 4.748 1.298 0.882 0.482 0.857 0.571 CB 0.873 Z: 7 3.849 1.565 0.228 0.576 0.833 0.667 CB 0.912 Z: 13 15.448 2.292 0.355 0.839 0.750 0.667 CB 1.430 10 residues pruned to eliminate duplicates Z: 7 4.030 1.506 0.423 0.231 0.833 0.500 O 1.261 Z: 7 3.341 1.491 0.070 0.457 0.833 0.500 O 1.072 Z: 6 3.954 1.828 0.473 0.298 0.600 0.400 CB 1.371 Z: 6 4.103 1.762 -0.092 0.621 0.800 0.800 CB 1.279 Z: 7 3.776 1.831 0.522 0.309 0.667 0.500 CB 1.026 6 1.818 1.437 -0.031 0.440 0.800 0.400 CB 0.776 ? Z: 8 5.485 1.682 0.240 0.515 0.714 0.429 CA 1.370 Z: 14 3.905 1.701 0.203 0.277 0.615 0.308 CB 1.106 14 residues pruned to eliminate duplicates Z: 10 4.292 1.307 0.534 0.546 0.667 0.333 O 1.022 Z: 9 5.094 1.883 0.386 0.320 0.625 0.375 CB 1.347 Z: 16 13.935 2.098 0.569 0.656 0.733 0.467 CB 1.289 14 residues pruned to eliminate duplicates Z: 8 2.962 1.519 0.295 0.331 0.857 0.429 CB 0.799 Z: 6 3.344 1.195 0.414 0.572 0.800 0.800 O 1.032 Z: 10 6.165 1.526 0.152 0.676 0.889 0.556 CB 1.119 Z: 10 7.866 2.063 0.352 0.200 0.778 0.333 CB 1.726 10 residues pruned to eliminate duplicates Z: 7 3.919 1.477 0.741 0.368 0.667 0.333 CB 1.075 Z: 6 2.375 1.386 -0.073 0.530 0.600 0.400 C 1.337 Z: 7 2.668 1.325 0.246 0.249 0.833 0.500 CB 1.056 Z: 6 5.815 1.862 0.583 0.457 0.600 0.400 N 1.536 6 residues pruned to eliminate duplicates Z: 13 5.713 1.676 0.309 0.337 0.750 0.333 CB 1.198 6 1.910 1.592 -0.090 0.392 0.800 0.600 O 0.826 ? Z: 10 7.550 1.924 -0.104 0.524 0.889 0.444 O 1.603 Using tripeptides from previous cycle as seeds Z: 8 2.593 1.660 0.427 0.316 0.571 0.429 CB 0.886 Z: 6 3.595 1.635 0.539 0.258 0.800 0.200 O 1.053 6 residues pruned to eliminate duplicates Z: 6 4.996 1.816 0.889 0.296 0.800 0.400 CB 1.023 Z: 6 4.845 1.891 0.272 0.238 0.800 0.400 CB 1.526 5 residues pruned to eliminate duplicates Z: 6 4.250 1.692 1.215 0.443 0.400 0.000 CB 1.344 6 residues pruned to eliminate duplicates Z: 13 4.940 1.955 0.278 0.168 0.667 0.167 CB 1.281 20 residues pruned to eliminate duplicates Z: 7 4.542 1.521 0.456 0.323 0.833 0.500 CB 1.220 Z: 6 2.047 1.476 -0.022 0.284 0.800 0.400 N 1.011 5 residues pruned to eliminate duplicates Z: 6 3.338 1.664 0.318 0.228 0.800 0.600 CB 1.169 Z: 6 9.038 1.629 0.626 0.569 1.000 1.000 N 1.428 5 residues pruned to eliminate duplicates Z: 6 5.681 1.446 0.655 0.434 1.000 0.600 O 1.137 6 residues pruned to eliminate duplicates Z: 7 4.476 1.763 0.302 0.230 0.833 0.500 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 6.229 1.834 0.375 0.228 1.000 0.500 CB 1.384 13 residues pruned to eliminate duplicates Z: 6 9.340 2.102 0.195 0.843 1.000 0.800 CB 1.239 Z: 6 6.661 2.158 -0.017 0.846 1.000 0.800 CB 1.044 6 residues pruned to eliminate duplicates Z: 8 7.982 1.801 0.532 0.503 0.857 0.000 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 9.504 1.963 0.884 0.560 0.833 0.333 CB 1.188 7 residues pruned to eliminate duplicates Z: 10 11.420 2.058 0.141 0.593 0.889 0.444 CB 1.669 10 residues pruned to eliminate duplicates Z: 9 7.209 1.890 0.262 0.353 0.875 0.500 O 1.432 Z: 7 5.783 1.619 0.121 0.754 0.833 0.833 CB 1.246 5 residues pruned to eliminate duplicates Z: 6 4.533 1.701 0.165 0.656 0.800 0.400 CB 1.107 6 residues pruned to eliminate duplicates Z: 9 8.072 2.054 0.460 0.391 0.625 0.375 CB 1.708 9 residues pruned to eliminate duplicates Z: 7 5.501 1.971 0.781 0.641 0.500 0.167 CB 1.122 4 residues pruned to eliminate duplicates Z: 14 12.052 1.813 0.450 0.810 0.923 0.538 CB 1.052 Z: 14 12.296 1.790 0.641 0.712 0.923 0.538 CB 1.037 25 residues pruned to eliminate duplicates Z: 10 16.791 1.863 0.986 0.772 0.889 0.333 CB 1.338 10 residues pruned to eliminate duplicates Z: 14 16.249 1.888 0.516 0.826 0.923 0.615 CB 1.287 23 residues pruned to eliminate duplicates Z: 14 13.078 1.868 0.661 0.743 0.846 0.462 CB 1.112 14 residues pruned to eliminate duplicates Z: 10 6.237 1.829 0.310 0.512 0.667 0.444 O 1.286 10 residues pruned to eliminate duplicates Z: 9 13.064 2.074 0.649 0.578 0.875 0.375 CB 1.433 9 residues pruned to eliminate duplicates Z: 12 15.174 2.375 0.630 0.413 0.727 0.000 N 1.779 12 residues pruned to eliminate duplicates Z: 9 12.561 2.336 0.445 0.446 0.750 0.125 CB 1.853 10 residues pruned to eliminate duplicates Z: 11 14.893 2.073 0.612 0.702 0.900 0.500 O 1.303 15 residues pruned to eliminate duplicates Z: 13 11.729 2.037 0.356 0.744 0.667 0.583 CB 1.477 13 residues pruned to eliminate duplicates Z: 10 11.894 2.294 0.443 0.533 0.667 0.444 CB 1.740 10 residues pruned to eliminate duplicates Z: 12 14.777 2.275 0.293 0.674 0.727 0.727 CB 1.775 12 residues pruned to eliminate duplicates Z: 13 11.693 2.111 0.432 0.567 0.750 0.583 CB 1.396 Z: 12 7.689 2.233 0.374 0.544 0.636 0.545 CB 1.137 11 residues pruned to eliminate duplicates Z: 13 11.984 2.142 0.276 0.672 0.833 0.417 CB 1.296 13 residues pruned to eliminate duplicates Z: 12 13.223 2.272 0.537 0.599 0.818 0.727 CB 1.271 Z: 10 12.593 1.808 0.641 0.790 0.889 0.778 CB 1.234 8 residues pruned to eliminate duplicates Z: 16 11.027 2.063 0.381 0.682 0.733 0.533 CB 1.154 Z: 11 9.218 1.852 0.504 0.646 0.900 0.500 CB 1.015 11 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 11 E: 9 F: 7 G: 7 H: 6 I: 6 J: 15 K: 11 L: 6 CC for partial structure against native data = 12.43 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.299, Contrast = 0.550, Connect. = 0.651 for dens.mod. cycle 1 = 0.299, Contrast = 0.640, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.658, Connect. = 0.695 for dens.mod. cycle 3 = 0.299, Contrast = 0.644, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.635, Connect. = 0.708 for dens.mod. cycle 5 = 0.299, Contrast = 0.628, Connect. = 0.712 for dens.mod. cycle 6 TimeTaking 119.58