++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:37:56 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./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 = 0.283, Contrast = 0.118, Connect. = 0.528 for dens.mod. cycle 1 = 0.291, Contrast = 0.216, Connect. = 0.549 for dens.mod. cycle 2 = 0.298, Contrast = 0.401, Connect. = 0.661 for dens.mod. cycle 3 = 0.299, Contrast = 0.485, Connect. = 0.692 for dens.mod. cycle 4 = 0.299, Contrast = 0.534, Connect. = 0.707 for dens.mod. cycle 5 = 0.299, Contrast = 0.564, Connect. = 0.717 for dens.mod. cycle 6 = 0.299, Contrast = 0.581, Connect. = 0.723 for dens.mod. cycle 7 = 0.299, Contrast = 0.591, Connect. = 0.728 for dens.mod. cycle 8 = 0.299, Contrast = 0.598, Connect. = 0.732 for dens.mod. cycle 9 = 0.299, Contrast = 0.602, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 901 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: 6 6.337 1.539 0.823 0.394 0.800 0.400 CB 1.412 B: 13 7.465 1.713 0.498 0.486 0.750 0.333 CB 1.136 C: 10 5.193 1.656 0.197 0.378 0.778 0.333 CB 1.278 D: 9 5.092 1.673 0.070 0.492 0.750 0.500 CB 1.352 E: 6 4.461 1.604 1.125 0.393 0.600 0.600 N 1.092 F: 6 5.578 1.722 0.508 0.353 0.800 0.400 N 1.407 G: 8 3.458 1.624 0.622 0.375 0.571 0.286 CB 0.992 H: 6 3.851 1.480 0.568 0.560 0.800 0.600 N 0.875 I: 11 6.364 1.585 0.239 0.304 1.000 0.400 CB 1.275 J: 6 6.249 1.569 0.241 0.778 1.000 0.800 N 1.122 K: 6 6.197 1.680 0.198 0.514 1.000 0.400 CB 1.358 L: 7 3.155 1.707 0.200 0.598 0.667 0.500 CB 0.859 M: 9 6.897 1.690 0.536 0.307 0.750 0.375 CB 1.552 N: 7 4.636 1.439 0.206 0.371 1.000 0.667 C 1.252 O: 6 3.169 1.669 0.328 0.280 0.600 0.400 N 1.367 P: 7 5.858 1.457 0.455 0.580 0.833 0.500 N 1.253 Q: 18 9.460 1.668 0.248 0.512 0.824 0.706 CB 1.323 R: 7 4.383 1.468 0.366 0.390 0.833 0.667 N 1.203 S: 8 4.463 1.583 0.359 0.254 0.714 0.286 N 1.455 T: 9 4.398 1.455 0.342 0.533 0.750 0.750 O 1.028 9 residues pruned to eliminate duplicates 7 1.990 1.208 0.009 0.519 0.833 0.333 CB 0.785 ? U: 7 5.157 1.572 0.449 0.439 0.833 0.667 CB 1.182 V: 8 4.194 1.693 0.281 0.664 0.857 0.857 CB 0.733 6 0.754 1.218 0.322 0.297 0.400 0.400 O 0.657 ? W: 11 5.302 1.594 0.518 0.230 0.700 0.200 N 1.357 X: 18 6.661 1.534 0.520 0.336 0.706 0.412 CB 1.175 Y: 8 2.545 1.498 0.100 0.326 0.857 0.429 CB 0.825 Z: 10 6.434 1.437 0.261 0.765 0.889 0.889 O 1.053 Z: 16 7.053 1.590 0.156 0.515 0.867 0.333 CB 1.127 Z: 17 6.760 1.576 0.265 0.423 0.812 0.562 CB 1.130 12 residues pruned to eliminate duplicates Z: 16 8.649 1.597 0.443 0.500 0.800 0.467 CB 1.212 16 residues pruned to eliminate duplicates Z: 7 4.593 1.538 0.329 0.703 0.833 0.667 CB 0.915 7 residues pruned to eliminate duplicates Z: 8 5.632 1.650 0.211 0.650 0.714 0.571 O 1.297 Z: 14 5.325 1.645 0.541 0.289 0.615 0.462 CB 1.200 14 residues pruned to eliminate duplicates Z: 11 4.556 1.612 0.027 0.338 0.800 0.500 CB 1.298 Z: 11 3.543 1.520 0.385 0.383 0.700 0.500 CB 0.861 Z: 7 4.670 1.648 0.109 0.577 0.833 0.667 N 1.162 Z: 8 6.319 1.663 0.096 0.505 1.000 0.714 N 1.304 Z: 25 12.229 1.649 0.401 0.501 0.875 0.583 CB 1.234 8 residues pruned to eliminate duplicates Z: 7 7.457 1.559 0.476 0.773 0.833 0.667 CB 1.246 Z: 8 3.088 1.437 0.154 0.479 0.714 0.429 CB 1.007 Z: 12 5.187 1.525 0.134 0.458 0.818 0.636 CB 1.154 Z: 6 5.465 1.599 0.307 0.643 0.800 0.600 CB 1.280 5 residues pruned to eliminate duplicates Z: 6 2.869 1.559 0.353 0.338 0.800 0.400 CB 0.907 6 residues pruned to eliminate duplicates Z: 6 2.986 1.263 0.440 0.642 0.600 0.600 N 1.072 Z: 9 6.557 1.714 0.440 0.743 0.875 0.625 CB 0.863 Z: 7 2.241 1.459 0.288 0.262 0.500 0.333 CB 1.278 Z: 12 10.129 1.554 0.584 0.782 0.909 0.727 CB 1.065 10 residues pruned to eliminate duplicates Z: 6 6.308 1.628 0.415 0.481 1.000 0.600 CB 1.248 Z: 7 2.396 1.535 0.223 0.305 0.500 0.333 O 1.296 Z: 8 2.054 1.439 0.514 0.206 0.714 0.429 CB 0.707 Z: 7 6.612 1.699 0.280 0.538 0.833 0.667 O 1.434 7 residues pruned to eliminate duplicates Z: 7 2.529 1.467 0.048 0.277 0.667 0.500 CB 1.296 Z: 8 3.372 1.622 0.961 0.071 0.571 0.286 O 1.227 Z: 12 3.246 1.626 0.219 0.239 0.636 0.455 CB 1.050 3 residues pruned to eliminate duplicates Z: 7 3.726 1.632 0.430 0.348 0.833 0.500 CB 0.922 8 residues pruned to eliminate duplicates Z: 8 6.445 1.503 0.549 0.422 0.857 0.571 O 1.325 Z: 7 2.159 1.496 -0.062 0.247 0.667 0.500 CB 1.261 Z: 8 8.634 1.754 0.133 0.593 1.000 0.571 CB 1.501 Z: 9 2.215 1.565 0.454 0.322 0.750 0.000 CB 0.558 Z: 7 2.836 1.399 0.540 0.250 0.667 0.333 CB 1.075 Z: 11 3.750 1.537 0.291 0.201 0.800 0.400 CB 1.066 Z: 11 8.992 1.596 0.435 0.746 0.800 0.500 O 1.246 13 residues pruned to eliminate duplicates Z: 7 2.672 1.513 0.987 0.279 0.667 0.333 CB 0.699 Z: 12 4.974 1.540 0.193 0.424 0.818 0.545 CB 1.079 Z: 7 7.323 1.720 0.234 0.732 1.000 0.667 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 2.213 1.270 0.179 0.312 0.833 0.167 CB 0.892 Z: 6 6.207 1.647 0.400 0.554 0.800 0.800 CB 1.427 Z: 6 4.866 1.527 -0.030 0.785 1.000 0.600 O 1.144 6 residues pruned to eliminate duplicates Z: 7 8.505 1.537 0.728 0.765 0.833 0.500 CB 1.240 Z: 12 6.116 1.530 0.529 0.613 0.818 0.545 CB 0.865 12 residues pruned to eliminate duplicates Z: 11 4.720 1.483 0.092 0.451 0.800 0.400 CB 1.212 Z: 7 6.310 1.409 0.488 0.825 1.000 0.500 CB 0.927 7 residues pruned to eliminate duplicates Z: 8 3.160 1.281 0.498 0.207 0.857 0.571 O 1.027 Z: 6 3.288 1.364 0.621 0.825 0.600 0.600 CB 0.837 Z: 13 5.063 1.700 0.131 0.330 0.833 0.417 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 3.705 1.556 -0.081 0.558 0.750 0.375 O 1.155 5 residues pruned to eliminate duplicates Z: 6 3.253 1.586 0.144 0.438 1.000 0.800 CB 0.855 6 1.006 1.484 0.109 0.100 0.400 0.200 O 1.138 ? Z: 6 3.255 1.487 0.004 0.527 0.800 0.600 O 1.187 Z: 8 4.872 1.383 0.105 0.510 1.000 0.857 CB 1.193 Z: 8 5.915 1.642 0.073 0.580 0.857 0.571 CB 1.370 7 residues pruned to eliminate duplicates Z: 7 3.915 1.488 0.142 0.702 1.000 1.000 CB 0.783 6 1.869 1.435 0.124 0.291 0.600 0.400 O 1.092 ? Z: 7 3.726 1.542 0.307 0.568 0.833 0.333 CB 0.849 6 residues pruned to eliminate duplicates 7 1.777 1.376 -0.041 0.166 0.667 0.167 CB 1.238 ? Z: 9 6.064 1.674 0.135 0.687 0.875 0.625 CB 1.086 Z: 6 3.237 1.418 0.526 0.341 0.800 0.600 CB 0.994 Z: 9 4.507 1.466 0.193 0.404 0.875 0.500 CB 1.152 6 1.981 1.504 0.249 0.481 0.800 0.600 CB 0.601 ? Z: 7 4.128 1.571 0.470 0.243 0.833 0.167 CB 1.179 Z: 7 4.280 1.565 0.040 0.521 1.000 0.667 CB 1.051 Z: 7 2.890 1.303 0.313 0.412 0.833 0.333 N 0.907 Z: 12 3.112 1.492 -0.087 0.276 0.909 0.455 CB 0.976 Z: 6 2.896 1.464 0.617 0.309 0.600 0.200 O 1.127 Z: 7 2.651 1.356 0.190 0.422 0.667 0.500 O 1.091 9 1.995 1.323 0.476 0.193 0.625 0.250 CB 0.834 ? Z: 9 3.726 1.425 0.220 0.421 0.875 0.500 CB 0.940 Z: 10 4.603 1.564 0.292 0.228 0.778 0.444 CB 1.342 Z: 10 2.108 1.475 0.365 0.162 0.444 0.111 CB 1.187 Z: 12 5.519 1.559 0.088 0.380 0.909 0.545 CB 1.226 Z: 6 4.589 1.635 0.415 0.644 0.800 0.400 CB 0.969 Z: 10 5.063 1.615 0.498 0.683 0.667 0.444 CB 0.885 6 residues pruned to eliminate duplicates Z: 9 5.783 1.426 0.546 0.342 0.875 0.500 O 1.258 Z: 13 2.534 1.595 -0.174 0.418 0.583 0.500 CB 1.037 Z: 11 7.118 1.574 0.149 0.520 0.900 0.600 O 1.356 7 residues pruned to eliminate duplicates Z: 16 7.129 1.528 0.431 0.419 0.800 0.467 CB 1.145 Z: 12 2.609 1.584 0.548 0.054 0.455 0.455 CB 1.274 Z: 8 4.262 1.443 0.373 0.505 0.857 0.429 CB 0.944 8 residues pruned to eliminate duplicates Z: 8 2.715 1.296 0.055 0.358 0.857 0.286 CB 1.019 7 1.395 1.492 0.096 0.145 0.500 0.333 CB 1.080 ? Z: 6 3.201 1.566 0.527 0.253 0.800 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 17 9.488 1.472 0.861 0.849 0.938 0.750 CB 0.685 Z: 6 4.207 1.400 0.543 0.485 0.800 0.800 CB 1.105 Z: 6 4.566 1.402 0.629 0.463 0.800 0.800 CB 1.160 Z: 7 2.915 1.567 0.151 0.258 0.833 0.333 CB 1.044 Z: 6 4.317 1.289 0.371 0.776 0.800 0.400 N 1.070 Z: 9 3.880 1.479 0.299 0.400 0.750 0.375 N 1.057 Z: 8 3.191 1.463 0.131 0.302 0.714 0.429 CB 1.272 Z: 8 4.304 1.426 0.598 0.337 0.714 0.429 CB 1.194 266 residues left after pruning, divided into chains as follows: A: 7 B: 18 C: 10 D: 7 E: 6 F: 6 G: 6 H: 9 I: 7 J: 8 K: 28 L: 6 M: 7 N: 12 O: 6 P: 6 Q: 15 R: 9 S: 6 T: 8 U: 28 V: 25 W: 18 X: 8 CC for partial structure against native data = 23.04 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.299, Contrast = 0.449, Connect. = 0.665 for dens.mod. cycle 1 = 0.299, Contrast = 0.528, Connect. = 0.691 for dens.mod. cycle 2 = 0.299, Contrast = 0.602, Connect. = 0.722 for dens.mod. cycle 3 = 0.299, Contrast = 0.611, Connect. = 0.726 for dens.mod. cycle 4 = 0.299, Contrast = 0.620, Connect. = 0.730 for dens.mod. cycle 5 = 0.299, Contrast = 0.623, Connect. = 0.733 for dens.mod. cycle 6 = 0.299, Contrast = 0.627, Connect. = 0.734 for dens.mod. cycle 7 = 0.299, Contrast = 0.629, Connect. = 0.737 for dens.mod. cycle 8 = 0.299, Contrast = 0.631, Connect. = 0.738 for dens.mod. cycle 9 = 0.299, Contrast = 0.632, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 935 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 311 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.262 1.865 0.519 0.400 1.000 0.600 CB 0.923 B: 7 2.801 1.533 0.547 0.267 0.500 0.333 CB 1.256 6 1.467 1.506 -0.088 0.288 0.600 0.400 CB 1.011 ? C: 19 8.410 1.769 0.261 0.338 0.833 0.667 CB 1.272 D: 9 8.641 1.806 0.634 0.467 0.750 0.500 O 1.427 9 residues pruned to eliminate duplicates E: 14 7.225 1.739 0.378 0.357 0.692 0.462 O 1.410 F: 8 9.927 1.823 0.623 0.707 0.857 0.714 CB 1.226 G: 7 4.607 1.603 0.582 0.432 0.833 0.667 CB 0.955 H: 6 4.680 1.717 -0.058 0.597 0.800 0.600 CB 1.473 I: 6 2.781 1.503 0.429 0.398 0.600 0.600 CB 1.074 J: 8 11.471 1.959 0.684 0.487 0.857 0.714 CB 1.553 6 residues pruned to eliminate duplicates K: 9 6.240 1.827 0.338 0.339 0.750 0.625 CB 1.434 L: 8 4.677 1.725 0.575 0.225 0.714 0.429 CB 1.257 M: 7 4.503 1.520 0.205 0.543 0.833 0.500 CB 1.154 N: 7 8.879 1.821 0.402 0.499 1.000 0.500 CB 1.421 O: 6 3.658 1.827 0.362 0.442 0.600 0.400 N 1.163 P: 7 5.665 1.710 0.037 0.493 1.000 0.500 O 1.313 Q: 8 7.748 1.588 0.325 0.722 0.857 0.714 O 1.329 R: 18 5.575 1.552 0.411 0.311 0.706 0.471 CB 1.078 S: 7 6.194 1.643 0.574 0.507 0.667 0.500 CB 1.457 T: 6 3.216 1.497 0.700 0.295 0.800 0.600 N 0.889 U: 6 4.409 1.950 0.107 0.310 0.800 0.600 CB 1.410 V: 7 4.228 1.417 -0.041 0.559 1.000 0.500 CB 1.199 W: 11 7.827 1.616 0.256 0.592 1.000 0.800 CB 1.117 X: 11 7.129 1.703 0.498 0.586 0.800 0.600 CB 1.017 8 residues pruned to eliminate duplicates Y: 14 9.336 1.672 0.399 0.459 0.923 0.462 CB 1.250 14 residues pruned to eliminate duplicates Z: 7 3.547 1.601 -0.237 0.527 1.000 0.500 CB 1.154 Z: 8 4.435 1.589 0.507 0.227 0.714 0.429 CB 1.348 Z: 10 7.448 1.569 0.479 0.889 0.889 0.667 O 0.867 7 residues pruned to eliminate duplicates Z: 7 10.559 1.749 0.854 0.692 0.833 0.667 CB 1.339 6 residues pruned to eliminate duplicates Z: 12 4.491 1.605 0.265 0.263 0.818 0.455 CB 1.068 Z: 9 7.487 1.639 0.367 0.791 1.000 0.625 CB 0.915 Z: 14 4.788 1.728 -0.062 0.365 0.769 0.308 CB 1.231 14 residues pruned to eliminate duplicates Z: 6 7.594 1.684 0.227 0.702 1.000 0.600 CB 1.367 Z: 6 2.999 1.581 0.415 0.299 0.600 0.600 O 1.251 Z: 6 6.774 1.631 0.348 0.646 0.800 0.600 CB 1.503 Z: 11 9.209 1.665 0.621 0.645 0.800 0.400 CB 1.178 Z: 11 6.917 1.545 0.428 0.408 0.800 0.500 CB 1.364 Z: 6 3.635 1.548 0.021 0.471 0.800 0.600 N 1.324 6 residues pruned to eliminate duplicates Z: 6 2.097 1.388 0.328 0.297 0.600 0.400 CB 1.064 Z: 9 4.582 1.396 0.738 0.584 0.625 0.625 CB 0.985 Z: 9 10.829 1.740 0.624 0.552 0.875 0.625 N 1.472 Z: 6 3.187 1.716 0.125 0.504 0.600 0.400 CB 1.225 Z: 9 4.038 1.520 0.698 0.413 0.625 0.375 CB 0.970 Z: 6 2.559 1.506 -0.009 0.226 0.800 0.600 O 1.321 5 residues pruned to eliminate duplicates Z: 7 5.180 1.612 0.084 0.518 0.833 0.667 CB 1.425 Z: 8 5.508 1.634 0.215 0.619 0.857 0.429 CB 1.093 Z: 6 2.471 1.601 0.650 0.281 0.600 0.600 CB 0.893 Z: 10 4.011 1.658 -0.001 0.311 0.778 0.444 CB 1.281 9 residues pruned to eliminate duplicates Z: 6 2.236 1.649 0.027 0.275 0.800 0.800 CB 0.952 Z: 6 3.781 1.413 0.719 0.344 1.000 0.200 CB 0.825 Z: 7 3.516 1.708 0.065 0.253 0.667 0.333 N 1.571 Z: 6 2.370 1.712 -0.259 0.569 1.000 0.600 CB 0.781 Z: 8 5.216 1.429 0.733 0.652 0.714 0.429 N 0.968 Z: 8 11.908 1.671 0.651 0.842 1.000 0.714 O 1.216 Z: 6 4.542 2.038 0.108 0.420 0.600 0.400 O 1.628 Z: 6 2.863 1.512 -0.113 0.508 0.800 0.600 O 1.184 6 residues pruned to eliminate duplicates 8 1.996 1.532 -0.127 0.210 0.714 0.429 O 1.113 ? Z: 11 3.611 1.639 0.686 0.189 0.500 0.300 N 1.199 11 residues pruned to eliminate duplicates Z: 7 3.104 1.761 0.071 0.216 0.833 0.167 CB 1.126 Z: 7 5.882 1.534 0.247 0.576 1.000 0.500 CB 1.167 Z: 11 3.048 1.525 0.010 0.364 0.700 0.400 CB 1.034 Z: 6 3.282 1.484 0.474 0.380 0.800 0.600 N 0.953 Z: 8 2.673 1.581 -0.275 0.473 1.000 0.571 N 0.906 Z: 6 2.127 1.447 0.190 0.100 0.800 0.600 CB 1.152 Z: 9 5.146 1.707 0.527 0.303 0.625 0.375 CB 1.391 9 residues pruned to eliminate duplicates Z: 6 2.819 1.388 0.583 0.431 0.600 0.400 N 1.027 Z: 6 2.304 1.379 0.077 0.369 0.800 0.600 O 0.998 Z: 6 4.500 1.533 0.383 0.435 0.800 0.600 CB 1.268 6 residues pruned to eliminate duplicates Z: 10 7.405 1.582 0.734 0.657 0.667 0.444 O 1.167 10 residues pruned to eliminate duplicates Z: 11 4.717 1.528 0.232 0.260 0.800 0.400 CB 1.303 Z: 7 3.050 1.827 0.403 0.296 0.667 0.333 CB 0.914 Z: 13 5.621 1.569 0.475 0.252 0.750 0.500 O 1.242 Z: 10 10.370 1.543 0.856 0.786 1.000 0.778 CB 0.939 30 residues pruned to eliminate duplicates Z: 7 5.256 1.268 0.549 0.810 0.833 0.667 N 1.000 Z: 9 3.929 1.575 0.454 0.322 0.750 0.625 CB 0.984 Z: 8 3.567 1.518 0.283 0.313 0.714 0.429 CB 1.192 7 1.633 1.305 0.733 0.285 0.500 0.333 CB 0.751 ? Z: 12 8.242 1.790 0.341 0.420 0.818 0.545 CB 1.376 6 residues pruned to eliminate duplicates Z: 10 6.094 1.603 0.339 0.685 0.667 0.667 CB 1.198 Z: 7 2.415 1.471 0.120 0.535 0.833 0.500 N 0.694 Z: 9 9.486 1.710 0.544 0.789 0.750 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 6 3.007 1.449 0.682 0.242 0.600 0.200 CB 1.239 4 residues pruned to eliminate duplicates Z: 11 9.373 1.485 0.766 0.771 0.800 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 8 6.436 1.648 0.156 0.439 1.000 0.429 CB 1.359 Z: 6 2.786 1.672 -0.030 0.502 0.600 0.600 O 1.278 Z: 6 3.897 1.457 0.487 0.588 0.800 0.600 O 0.925 Z: 6 2.529 1.406 0.350 0.283 0.800 0.600 CB 0.951 Z: 10 7.514 1.614 0.493 0.485 0.778 0.667 N 1.356 6 residues pruned to eliminate duplicates Z: 6 4.146 1.405 0.359 0.860 1.000 1.000 CB 0.714 6 1.818 1.350 0.457 0.209 0.600 0.200 CB 0.972 ? Z: 8 5.208 1.484 0.615 0.435 0.714 0.571 N 1.229 6 1.565 1.582 0.403 0.481 0.600 0.600 CB 0.536 ? Z: 6 2.312 1.463 0.606 0.100 0.600 0.400 CB 1.223 6 1.951 1.271 0.466 0.385 0.600 0.400 N 0.881 ? Z: 10 4.377 1.430 0.471 0.293 0.778 0.222 CB 1.125 Z: 7 3.977 1.302 0.745 0.463 0.667 0.500 N 1.114 Z: 6 6.870 1.468 0.430 0.859 1.000 1.000 CB 1.077 Z: 6 3.066 1.588 0.207 0.106 0.800 0.400 N 1.475 Z: 7 3.658 1.722 0.483 0.168 0.667 0.500 CB 1.312 Z: 12 4.053 1.554 0.242 0.263 0.636 0.545 N 1.304 11 residues pruned to eliminate duplicates Z: 11 7.971 1.750 0.419 0.530 0.800 0.500 CB 1.233 Using tripeptides from previous cycle as seeds Z: 7 3.368 1.749 0.196 0.313 0.667 0.500 CB 1.213 Z: 6 2.803 1.649 0.142 0.296 0.800 0.600 O 1.046 5 residues pruned to eliminate duplicates Z: 7 2.915 1.508 0.327 0.281 0.833 0.667 CB 0.913 Z: 6 6.498 1.469 0.819 0.479 1.000 0.600 N 1.112 Z: 6 2.228 1.357 0.656 0.299 0.800 0.600 CB 0.694 Z: 7 4.577 1.443 0.726 0.389 0.833 0.667 CB 1.013 Z: 9 4.167 1.393 0.504 0.341 0.875 0.500 CB 0.956 7 residues pruned to eliminate duplicates Z: 7 5.201 1.250 0.834 0.374 1.000 0.667 CB 1.060 Z: 8 3.725 1.441 0.562 0.332 0.571 0.286 CB 1.317 Z: 7 7.758 1.541 0.288 0.728 1.000 0.667 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 5.830 1.406 0.410 0.751 0.857 0.571 O 1.036 8 residues pruned to eliminate duplicates Z: 7 8.854 1.686 0.360 0.671 1.000 0.667 CB 1.346 8 residues pruned to eliminate duplicates Z: 6 5.456 1.514 0.425 0.636 0.800 0.600 O 1.245 6 residues pruned to eliminate duplicates Z: 7 10.684 1.649 0.482 0.833 1.000 0.833 CB 1.338 7 residues pruned to eliminate duplicates Z: 8 6.078 1.714 0.342 0.547 0.857 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 12 6.500 1.779 0.371 0.429 0.727 0.545 CB 1.189 12 residues pruned to eliminate duplicates Z: 17 8.357 1.743 0.337 0.499 0.812 0.562 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 9.444 1.593 0.645 0.773 1.000 0.750 O 1.000 9 residues pruned to eliminate duplicates Z: 13 11.281 1.794 0.307 0.614 0.917 0.750 CB 1.361 13 residues pruned to eliminate duplicates Z: 16 7.419 1.788 0.294 0.417 0.733 0.267 CB 1.232 16 residues pruned to eliminate duplicates Z: 10 9.005 1.850 0.511 0.522 0.889 0.444 CB 1.182 10 residues pruned to eliminate duplicates Z: 11 5.721 1.821 0.344 0.447 0.700 0.500 CB 1.115 11 residues pruned to eliminate duplicates Z: 12 5.864 1.787 0.206 0.433 0.818 0.455 CB 1.074 12 residues pruned to eliminate duplicates Z: 15 3.477 1.535 -0.038 0.327 0.786 0.429 CB 0.967 15 residues pruned to eliminate duplicates Z: 19 8.752 1.659 0.113 0.446 0.944 0.556 CB 1.250 19 residues pruned to eliminate duplicates Z: 6 2.652 1.147 0.621 0.427 1.000 0.600 N 0.688 6 residues pruned to eliminate duplicates Z: 14 10.411 1.654 0.634 0.611 0.846 0.538 CB 1.137 27 residues pruned to eliminate duplicates Z: 7 3.162 1.482 0.192 0.577 0.833 0.667 CB 0.814 7 residues pruned to eliminate duplicates Z: 17 6.342 1.572 0.613 0.333 0.625 0.375 CB 1.200 10 residues pruned to eliminate duplicates Z: 9 10.264 1.728 0.543 0.734 0.875 0.625 O 1.260 16 residues pruned to eliminate duplicates Z: 16 6.876 1.502 0.599 0.557 0.667 0.467 CB 1.049 16 residues pruned to eliminate duplicates Z: 7 5.414 1.747 0.493 0.434 0.667 0.333 N 1.361 4 residues pruned to eliminate duplicates Z: 15 10.573 1.596 0.642 0.737 0.929 0.643 CB 0.938 11 residues pruned to eliminate duplicates Z: 6 4.827 1.577 0.223 0.552 1.000 0.400 N 1.064 6 residues pruned to eliminate duplicates Z: 16 8.934 1.667 0.457 0.360 0.800 0.400 N 1.382 16 residues pruned to eliminate duplicates Z: 14 6.894 1.715 0.583 0.499 0.538 0.385 N 1.308 14 residues pruned to eliminate duplicates Z: 9 8.196 1.612 0.501 0.711 0.875 0.625 CB 1.130 9 residues pruned to eliminate duplicates Z: 6 8.157 1.753 0.675 0.521 0.800 0.400 N 1.522 14 residues pruned to eliminate duplicates Z: 9 9.853 1.727 0.481 0.689 0.875 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 10 4.321 1.666 0.575 0.305 0.667 0.333 CB 1.023 10 residues pruned to eliminate duplicates Z: 7 3.595 1.686 0.617 0.344 0.500 0.333 CB 1.276 7 residues pruned to eliminate duplicates Z: 7 4.506 1.654 0.617 0.540 0.500 0.333 CB 1.322 7 residues pruned to eliminate duplicates Z: 7 2.894 1.657 0.795 0.431 0.333 0.167 CB 1.280 7 residues pruned to eliminate duplicates Z: 8 4.124 1.548 0.216 0.339 0.857 0.143 CB 1.152 Z: 8 3.864 1.628 -0.048 0.293 1.000 0.286 O 1.189 6 0.725 1.165 0.128 0.291 0.600 0.400 O 0.520 ? Z: 10 9.032 1.671 0.343 0.745 0.889 0.778 CB 1.213 Z: 6 2.172 1.420 0.129 0.622 0.800 0.400 O 0.675 4 residues pruned to eliminate duplicates Z: 15 6.696 1.521 0.326 0.653 0.786 0.500 CB 0.979 14 residues pruned to eliminate duplicates Z: 8 6.452 1.635 0.079 0.779 0.857 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 14 5.834 1.580 0.232 0.460 0.846 0.538 CB 1.022 14 residues pruned to eliminate duplicates Z: 8 5.591 1.648 0.199 0.574 0.857 0.571 O 1.161 8 residues pruned to eliminate duplicates Z: 15 6.690 1.609 0.120 0.518 0.786 0.500 CB 1.240 15 residues pruned to eliminate duplicates Z: 13 8.213 1.733 0.054 0.588 0.917 0.333 CB 1.302 13 residues pruned to eliminate duplicates Z: 13 8.907 1.483 0.473 0.817 0.917 0.667 CB 0.976 11 residues pruned to eliminate duplicates Z: 6 3.524 1.469 0.940 0.743 0.800 0.600 CB 0.556 6 residues pruned to eliminate duplicates Z: 14 4.834 1.603 0.452 0.373 0.692 0.231 CB 0.952 13 residues pruned to eliminate duplicates Z: 15 6.237 1.650 0.331 0.615 0.714 0.500 CB 0.953 15 residues pruned to eliminate duplicates Z: 8 4.884 1.569 0.254 0.543 0.857 0.571 N 1.049 8 residues pruned to eliminate duplicates Z: 8 6.660 1.552 0.625 0.658 0.857 0.571 N 1.005 8 residues pruned to eliminate duplicates Z: 10 5.540 1.405 0.282 0.603 0.889 0.444 CB 1.045 10 residues pruned to eliminate duplicates Z: 14 7.125 1.700 0.603 0.567 0.692 0.615 CB 0.982 14 residues pruned to eliminate duplicates Z: 12 10.986 1.733 0.453 0.736 1.000 0.455 CB 1.064 14 residues pruned to eliminate duplicates Z: 13 7.725 1.700 0.463 0.789 0.667 0.583 CB 1.043 13 residues pruned to eliminate duplicates Z: 20 4.790 1.575 0.807 0.200 0.526 0.316 CB 1.047 20 residues pruned to eliminate duplicates Z: 6 7.632 1.897 0.600 0.676 0.800 0.600 CB 1.196 6 residues pruned to eliminate duplicates Z: 12 8.952 1.643 0.643 0.798 1.000 0.727 CB 0.770 12 residues pruned to eliminate duplicates Z: 14 11.229 1.686 0.491 0.884 0.923 0.769 CB 0.969 14 residues pruned to eliminate duplicates Z: 7 5.839 1.485 0.630 0.451 1.000 0.667 O 1.035 Z: 6 2.394 1.418 0.049 0.490 1.000 1.000 CB 0.727 Z: 6 3.053 1.326 0.722 0.402 0.800 0.800 O 0.829 Z: 6 2.469 1.368 0.847 0.416 0.600 0.200 CB 0.794 229 residues left after pruning, divided into chains as follows: A: 19 B: 11 C: 7 D: 11 E: 7 F: 9 G: 10 H: 6 I: 6 J: 8 K: 7 L: 9 M: 8 N: 31 O: 14 P: 16 Q: 8 R: 11 S: 15 T: 7 U: 9 CC for partial structure against native data = 20.44 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.471, Connect. = 0.666 for dens.mod. cycle 1 = 0.299, Contrast = 0.543, Connect. = 0.682 for dens.mod. cycle 2 = 0.299, Contrast = 0.611, Connect. = 0.713 for dens.mod. cycle 3 = 0.299, Contrast = 0.620, Connect. = 0.720 for dens.mod. cycle 4 = 0.299, Contrast = 0.626, Connect. = 0.724 for dens.mod. cycle 5 = 0.299, Contrast = 0.629, Connect. = 0.728 for dens.mod. cycle 6 = 0.299, Contrast = 0.630, Connect. = 0.731 for dens.mod. cycle 7 = 0.299, Contrast = 0.631, Connect. = 0.733 for dens.mod. cycle 8 = 0.299, Contrast = 0.630, Connect. = 0.734 for dens.mod. cycle 9 = 0.299, Contrast = 0.630, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1007 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: 6 4.227 1.724 -0.180 0.507 1.000 0.600 CB 1.329 B: 7 4.051 1.680 0.238 0.599 0.667 0.500 CB 1.086 C: 9 5.980 1.684 0.199 0.517 0.875 0.750 CB 1.177 D: 13 4.287 1.649 0.291 0.188 0.750 0.417 CB 1.127 E: 8 8.631 1.670 0.381 0.778 0.857 0.714 CB 1.292 F: 9 2.934 1.755 -0.184 0.339 0.750 0.250 CB 1.151 9 residues pruned to eliminate duplicates 7 1.771 1.788 0.418 0.248 0.500 0.500 CB 0.762 ? G: 7 5.393 1.606 0.507 0.640 1.000 0.667 CB 0.798 H: 9 5.101 1.784 0.348 0.431 0.750 0.375 CB 1.074 I: 8 5.110 1.867 0.121 0.827 1.000 1.000 CB 0.696 J: 6 8.985 1.689 0.207 0.818 1.000 1.000 O 1.496 K: 9 4.020 1.509 0.464 0.268 0.750 0.375 CB 1.118 L: 8 7.848 1.783 0.288 0.688 0.857 0.714 O 1.268 M: 6 12.043 1.857 0.796 0.625 0.800 0.800 CB 1.795 N: 6 4.190 1.532 0.193 0.595 0.800 0.600 O 1.171 O: 6 4.340 1.458 0.345 0.505 1.000 0.600 O 0.984 P: 8 2.289 1.741 0.627 0.342 0.286 0.286 O 1.269 Q: 8 3.000 1.595 -0.020 0.463 0.857 0.571 CB 0.879 R: 7 8.246 1.757 0.499 0.671 0.833 0.667 O 1.311 S: 9 4.008 1.650 0.165 0.313 0.875 0.375 CB 1.036 T: 10 6.026 1.562 0.314 0.484 0.778 0.444 N 1.279 U: 7 5.752 1.632 -0.236 0.856 1.000 0.833 CB 1.387 V: 6 4.111 1.985 -0.218 0.774 1.000 0.800 CB 0.930 6 residues pruned to eliminate duplicates W: 10 5.789 1.670 0.145 0.394 0.889 0.444 N 1.270 X: 14 5.693 1.876 0.100 0.425 0.692 0.538 CB 1.195 Y: 6 3.044 1.727 0.062 0.530 0.600 0.600 O 1.202 Z: 8 3.827 1.583 0.319 0.392 0.714 0.571 CB 1.088 6 1.426 1.559 -0.149 0.257 0.600 0.200 CB 1.058 ? Z: 6 6.808 1.758 0.209 0.664 1.000 1.000 O 1.230 Z: 7 2.777 1.693 -0.001 0.536 0.667 0.333 CB 0.971 Z: 8 5.319 1.767 0.439 0.653 0.714 0.429 CB 0.960 Z: 9 3.265 1.229 0.686 0.220 0.750 0.375 N 1.031 Z: 7 3.598 1.518 0.840 0.260 0.500 0.167 N 1.384 Z: 15 8.408 1.772 0.432 0.413 0.786 0.286 CB 1.235 Z: 13 7.830 1.709 0.418 0.410 0.750 0.500 O 1.366 8 residues pruned to eliminate duplicates Z: 6 4.961 1.605 0.553 0.826 0.800 0.800 CB 0.839 Z: 11 7.005 1.725 0.233 0.463 0.900 0.500 CB 1.201 Z: 6 2.819 1.482 0.725 0.386 0.600 0.400 CB 0.928 Z: 6 2.675 1.295 0.326 0.309 0.800 0.400 CB 1.076 Z: 9 7.448 1.787 0.485 0.600 0.875 0.500 CB 1.031 Z: 6 4.349 1.632 0.318 0.354 0.800 0.400 CB 1.325 Z: 9 2.888 1.455 0.519 0.287 0.625 0.125 CB 0.939 4 residues pruned to eliminate duplicates Z: 6 3.756 1.535 0.199 0.380 0.800 0.400 CB 1.296 Z: 18 10.864 1.841 0.163 0.359 0.941 0.353 CB 1.521 13 residues pruned to eliminate duplicates 8 1.896 1.519 -0.111 0.326 0.857 0.571 CB 0.749 ? Z: 11 5.224 1.699 0.182 0.328 0.800 0.400 CB 1.242 Z: 20 9.648 1.694 0.253 0.428 0.895 0.474 CB 1.255 19 residues pruned to eliminate duplicates Z: 10 3.460 1.666 0.570 0.196 0.667 0.222 CB 0.949 Z: 8 3.997 1.621 0.489 0.773 0.857 0.571 CB 0.574 7 residues pruned to eliminate duplicates Z: 6 5.842 1.794 -0.130 0.603 1.000 0.600 N 1.516 6 residues pruned to eliminate duplicates Z: 8 4.996 1.537 0.332 0.393 0.857 0.286 CB 1.204 Z: 6 2.977 1.632 0.091 0.514 0.600 0.600 CB 1.229 Z: 6 3.374 1.613 0.379 0.305 0.600 0.600 O 1.404 Z: 9 2.358 1.657 0.077 0.308 0.625 0.250 CB 0.925 Z: 6 3.621 1.497 0.707 0.389 0.600 0.600 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 3.934 1.446 0.343 0.344 0.714 0.286 N 1.271 Z: 7 2.945 1.727 -0.159 0.498 0.833 0.333 CB 0.995 6 1.165 1.289 0.116 0.297 0.800 0.600 CB 0.568 ? Z: 7 2.303 1.365 0.260 0.398 0.667 0.333 CB 0.913 Z: 7 5.628 1.780 0.193 0.553 0.833 0.500 CB 1.234 6 residues pruned to eliminate duplicates 6 1.075 1.195 -0.025 0.299 1.000 0.400 CB 0.516 ? Z: 8 3.139 1.538 0.331 0.307 0.571 0.429 O 1.257 8 residues pruned to eliminate duplicates Z: 7 2.425 1.309 0.634 0.258 0.667 0.333 N 0.915 Z: 9 3.662 1.547 0.207 0.182 0.750 0.375 O 1.355 Z: 9 5.111 1.706 0.132 0.786 0.750 0.625 CB 0.969 10 residues pruned to eliminate duplicates Z: 6 3.450 1.657 0.166 0.383 0.800 0.600 CB 1.130 Z: 8 4.590 1.569 0.086 0.361 0.857 0.571 CB 1.381 Z: 6 2.813 1.488 0.316 0.412 0.600 0.400 O 1.174 Z: 8 4.622 1.734 0.144 0.313 1.000 0.429 CB 1.084 Z: 6 4.038 1.598 0.206 0.562 0.800 0.600 CB 1.103 Z: 7 3.026 1.456 0.474 0.281 0.667 0.333 N 1.105 Z: 7 4.417 1.428 0.328 0.485 0.833 0.667 N 1.159 Z: 8 3.559 1.567 0.452 0.346 0.571 0.429 N 1.224 Z: 8 3.879 1.245 0.482 0.489 0.714 0.429 N 1.124 Z: 6 4.395 1.590 0.164 0.441 1.000 0.800 CB 1.128 Z: 10 4.606 1.694 -0.012 0.316 0.778 0.444 O 1.444 Z: 8 5.614 1.775 0.622 0.466 0.571 0.143 CB 1.335 Z: 8 4.840 1.743 0.689 0.553 0.857 0.571 CB 0.688 8 residues pruned to eliminate duplicates Z: 6 2.348 1.403 0.583 0.296 0.600 0.600 CB 0.990 Z: 9 3.597 1.440 0.064 0.457 0.750 0.625 CB 1.156 6 residues pruned to eliminate duplicates Z: 6 5.344 1.749 0.189 0.643 1.000 0.400 CB 1.006 Z: 8 6.124 1.528 0.177 0.678 0.857 0.571 O 1.275 10 residues pruned to eliminate duplicates Z: 6 2.611 1.365 0.163 0.460 0.800 0.600 CB 0.958 Z: 6 2.129 1.437 0.262 0.322 0.600 0.400 CB 1.064 Z: 7 2.545 1.485 0.381 0.247 0.667 0.167 CB 1.018 Z: 8 6.723 1.733 0.099 0.521 0.857 0.571 CB 1.524 9 residues pruned to eliminate duplicates Z: 10 4.409 1.502 0.074 0.415 0.889 0.222 N 1.120 Z: 7 6.641 1.677 0.639 0.360 0.833 0.667 CB 1.376 Z: 6 2.344 1.112 0.626 0.645 0.800 0.800 CB 0.633 Z: 8 3.513 1.403 0.173 0.428 0.857 0.429 N 1.015 Z: 11 4.799 1.571 0.388 0.281 0.700 0.300 CB 1.274 Z: 12 6.487 1.525 0.425 0.381 0.818 0.545 CB 1.248 10 residues pruned to eliminate duplicates Z: 12 3.756 1.580 0.365 0.323 0.727 0.455 CB 0.877 Z: 12 6.870 1.627 0.352 0.585 0.727 0.455 CB 1.193 Using tripeptides from previous cycle as seeds Z: 8 7.817 1.932 0.428 0.589 0.857 0.571 CB 1.148 Z: 6 4.504 1.651 0.098 0.398 1.000 0.400 CB 1.237 6 residues pruned to eliminate duplicates Z: 18 8.925 1.785 0.353 0.378 0.765 0.529 CB 1.335 Z: 6 6.682 1.635 0.482 0.472 1.000 0.600 O 1.269 Z: 7 2.913 1.402 0.101 0.468 0.833 0.667 O 0.955 2 residues pruned to eliminate duplicates Z: 6 3.201 1.317 0.333 0.534 0.800 0.400 CB 0.985 6 residues pruned to eliminate duplicates Z: 9 5.349 1.818 0.308 0.438 0.750 0.375 CB 1.130 9 residues pruned to eliminate duplicates Z: 8 7.678 1.794 0.566 0.645 0.857 0.714 CB 1.053 8 residues pruned to eliminate duplicates 6 1.322 1.414 0.490 0.102 0.400 0.000 CB 1.166 ? Z: 7 4.868 1.452 0.354 0.417 0.833 0.500 N 1.323 5 residues pruned to eliminate duplicates Z: 7 4.149 1.216 0.594 0.512 1.000 0.500 N 0.864 Z: 6 3.028 1.573 -0.025 0.337 0.800 0.200 CB 1.319 Z: 6 4.196 1.573 0.207 0.489 0.800 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 6 4.220 1.418 0.565 0.577 0.800 0.400 O 0.987 Z: 9 6.620 1.597 0.871 0.234 0.875 0.250 CB 1.219 6 1.781 1.448 0.188 0.329 0.600 0.400 CB 0.932 ? Z: 7 3.253 1.699 0.016 0.246 0.833 0.667 CB 1.236 7 residues pruned to eliminate duplicates Z: 9 6.620 1.843 0.052 0.394 1.000 0.500 CB 1.350 11 residues pruned to eliminate duplicates Z: 8 7.416 1.536 0.310 0.720 1.000 0.571 O 1.141 7 residues pruned to eliminate duplicates Z: 8 5.562 1.340 0.492 0.624 0.857 0.714 O 1.092 8 residues pruned to eliminate duplicates Z: 9 6.928 1.759 0.177 0.374 0.875 0.375 N 1.546 9 residues pruned to eliminate duplicates Z: 21 5.183 1.627 0.147 0.327 0.600 0.350 CB 1.251 17 residues pruned to eliminate duplicates Z: 7 7.610 1.736 0.278 0.672 0.833 0.667 O 1.434 7 residues pruned to eliminate duplicates Z: 11 6.578 1.372 0.331 0.576 0.900 0.600 CB 1.176 9 residues pruned to eliminate duplicates Z: 9 6.948 1.749 0.161 0.549 0.875 0.625 CB 1.316 17 residues pruned to eliminate duplicates Z: 16 13.156 1.919 0.252 0.390 1.000 0.600 CB 1.589 20 residues pruned to eliminate duplicates Z: 6 3.926 1.486 0.798 0.258 0.800 0.000 O 1.084 Z: 10 12.597 1.621 0.622 0.829 1.000 0.778 O 1.202 8 residues pruned to eliminate duplicates Z: 8 10.030 1.763 0.666 0.843 0.857 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 11.637 1.735 0.732 0.802 0.875 0.500 O 1.202 9 residues pruned to eliminate duplicates Z: 9 8.076 1.772 0.418 0.730 0.875 0.375 CB 1.056 9 residues pruned to eliminate duplicates Z: 8 6.010 1.756 0.796 0.588 0.571 0.429 CB 1.158 8 residues pruned to eliminate duplicates Z: 12 7.725 1.717 0.606 0.559 0.727 0.455 CB 1.097 12 residues pruned to eliminate duplicates Z: 14 7.392 1.624 0.809 0.483 0.615 0.385 CB 1.154 14 residues pruned to eliminate duplicates Z: 11 6.838 1.655 0.220 0.737 0.900 0.700 CB 0.962 11 residues pruned to eliminate duplicates Z: 11 5.429 1.576 0.305 0.417 0.700 0.600 CB 1.301 11 residues pruned to eliminate duplicates Z: 7 4.644 1.540 0.792 0.421 0.667 0.667 CB 1.119 Z: 6 5.659 1.511 0.770 0.481 0.800 0.200 CB 1.206 Z: 8 4.389 1.303 0.618 0.509 0.714 0.429 N 1.092 5 residues pruned to eliminate duplicates Z: 7 6.568 1.441 0.630 0.764 0.833 0.333 O 1.084 7 residues pruned to eliminate duplicates Z: 10 8.836 1.433 0.573 0.816 0.889 0.667 CB 1.117 9 residues pruned to eliminate duplicates Z: 7 6.083 1.311 0.808 0.798 0.833 0.500 N 0.969 7 residues pruned to eliminate duplicates Z: 12 4.468 1.469 0.382 0.374 0.818 0.273 N 0.928 10 residues pruned to eliminate duplicates Z: 8 4.894 1.472 0.340 0.757 0.714 0.286 CB 1.044 8 residues pruned to eliminate duplicates Z: 6 3.280 1.606 0.070 0.289 0.800 0.400 CB 1.353 Z: 6 5.262 1.716 0.253 0.391 0.800 0.400 N 1.535 Z: 8 7.320 1.631 0.214 0.650 1.000 0.714 CB 1.215 Z: 6 3.501 1.700 -0.145 0.564 1.000 0.200 CB 1.012 6 residues pruned to eliminate duplicates Z: 12 3.764 1.584 0.057 0.421 0.636 0.364 CB 1.156 6 residues pruned to eliminate duplicates Z: 6 6.502 1.702 0.132 0.765 1.000 0.600 CB 1.194 11 residues pruned to eliminate duplicates Z: 7 8.131 1.648 0.609 0.794 1.000 0.833 CB 0.968 7 residues pruned to eliminate duplicates Z: 8 3.311 1.493 0.032 0.875 0.857 0.714 CB 0.689 8 residues pruned to eliminate duplicates Z: 6 4.441 1.535 0.149 0.662 1.000 0.800 CB 0.969 3 residues pruned to eliminate duplicates Z: 9 8.317 1.655 0.311 0.680 0.875 0.625 N 1.313 9 residues pruned to eliminate duplicates Z: 10 6.953 1.651 0.401 0.484 0.778 0.444 N 1.310 10 residues pruned to eliminate duplicates Z: 8 5.283 1.606 0.405 0.723 0.714 0.714 N 1.013 8 residues pruned to eliminate duplicates Z: 13 9.517 1.698 0.436 0.556 0.833 0.500 N 1.280 11 residues pruned to eliminate duplicates Z: 12 12.909 1.851 0.226 0.889 0.909 0.909 CB 1.358 12 residues pruned to eliminate duplicates Z: 12 13.294 1.785 0.384 0.890 1.000 0.909 CB 1.167 11 residues pruned to eliminate duplicates Z: 8 2.267 1.724 0.282 0.759 0.571 0.571 CB 0.539 8 residues pruned to eliminate duplicates Z: 9 4.441 1.809 0.242 0.288 0.750 0.375 CB 1.182 9 residues pruned to eliminate duplicates Z: 9 9.293 1.668 0.611 0.760 1.000 0.750 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 10.568 1.728 0.749 0.824 1.000 1.000 CB 0.999 8 residues pruned to eliminate duplicates Z: 12 10.100 1.704 0.293 0.679 0.909 0.545 CB 1.290 12 residues pruned to eliminate duplicates Z: 9 4.780 1.683 0.439 0.597 0.750 0.375 CB 0.848 9 residues pruned to eliminate duplicates Z: 8 6.045 1.497 0.797 0.347 1.000 0.571 CB 1.003 154 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 10 E: 11 F: 9 G: 10 H: 16 I: 10 J: 12 K: 9 L: 16 M: 12 N: 18 CC for partial structure against native data = 12.93 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.473, Connect. = 0.646 for dens.mod. cycle 1 = 0.299, Contrast = 0.563, Connect. = 0.671 for dens.mod. cycle 2 = 0.299, Contrast = 0.615, Connect. = 0.704 for dens.mod. cycle 3 = 0.299, Contrast = 0.619, Connect. = 0.713 for dens.mod. cycle 4 = 0.299, Contrast = 0.622, Connect. = 0.718 for dens.mod. cycle 5 = 0.299, Contrast = 0.623, Connect. = 0.721 for dens.mod. cycle 6 = 0.299, Contrast = 0.623, Connect. = 0.724 for dens.mod. cycle 7 = 0.299, Contrast = 0.622, Connect. = 0.727 for dens.mod. cycle 8 = 0.299, Contrast = 0.621, Connect. = 0.729 for dens.mod. cycle 9 = 0.299, Contrast = 0.620, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1005 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 317 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 8.199 1.801 0.295 0.356 0.889 0.667 CB 1.540 B: 12 7.288 1.902 0.218 0.443 0.818 0.455 CB 1.229 C: 9 7.192 1.680 0.207 0.552 0.875 0.500 CB 1.363 D: 8 7.234 1.796 0.053 0.638 1.000 0.571 CB 1.270 E: 7 7.815 1.625 0.183 0.860 1.000 0.667 CB 1.221 F: 8 7.693 2.027 0.300 0.603 0.857 0.714 CB 1.167 G: 6 2.921 1.640 0.422 0.288 0.600 0.600 CB 1.186 H: 6 2.866 1.500 0.088 0.428 0.600 0.600 N 1.411 I: 11 8.772 1.949 0.147 0.379 0.900 0.500 CB 1.568 11 residues pruned to eliminate duplicates J: 8 9.043 1.811 0.359 0.547 0.857 0.571 N 1.547 K: 6 4.316 1.572 0.069 0.674 0.800 0.800 CB 1.223 L: 6 2.769 1.918 0.026 0.567 0.600 0.600 CB 0.983 M: 9 4.211 1.584 0.497 0.162 0.750 0.375 CB 1.265 N: 7 7.134 1.842 0.354 0.414 0.833 0.333 N 1.534 O: 6 3.587 1.632 0.273 0.671 1.000 0.800 CB 0.660 P: 6 5.629 1.435 0.851 0.469 1.000 0.800 CB 0.978 Q: 6 4.946 1.495 0.745 0.488 0.800 0.600 CB 1.073 R: 12 10.240 1.653 0.487 0.910 1.000 1.000 CB 0.891 S: 8 3.841 1.526 0.687 0.315 0.714 0.429 CB 0.969 T: 6 5.840 1.503 0.498 0.609 1.000 0.600 CA 1.046 U: 7 6.825 1.762 0.053 0.665 0.833 0.500 CB 1.547 V: 8 7.908 1.790 0.270 0.531 0.857 0.571 N 1.488 W: 8 8.028 1.891 0.181 0.560 0.857 0.571 O 1.496 X: 7 2.722 1.842 -0.072 0.532 0.833 0.333 CB 0.756 Y: 8 6.141 1.758 0.411 0.542 0.714 0.429 CB 1.257 Z: 6 3.173 1.430 0.544 0.480 0.600 0.400 N 1.093 Z: 8 7.173 1.725 0.593 0.412 0.714 0.571 O 1.515 8 residues pruned to eliminate duplicates Z: 6 4.905 1.821 0.203 0.560 0.800 0.600 CB 1.181 6 1.970 1.551 0.412 0.318 0.400 0.400 CB 1.230 ? Z: 6 6.658 1.909 0.319 0.514 0.800 0.600 N 1.457 Z: 16 7.588 1.757 0.594 0.446 0.667 0.333 CB 1.109 12 residues pruned to eliminate duplicates Z: 10 4.107 1.425 0.338 0.689 0.778 0.333 CB 0.776 Z: 6 2.672 1.361 0.475 0.283 0.600 0.400 C 1.268 Z: 10 10.607 1.696 0.591 0.518 0.889 0.667 CB 1.449 8 residues pruned to eliminate duplicates Z: 6 3.694 1.742 0.366 0.333 0.600 0.400 CB 1.390 Z: 13 5.759 1.546 0.475 0.300 0.667 0.333 N 1.368 Z: 9 3.908 1.706 0.122 0.346 0.625 0.375 CB 1.366 6 1.675 0.991 0.687 0.569 0.600 0.600 N 0.699 ? Z: 9 3.006 1.434 0.353 0.414 0.750 0.500 CB 0.799 Z: 11 6.322 1.760 0.028 0.605 0.800 0.400 CB 1.250 Z: 14 4.480 1.450 0.429 0.254 0.692 0.231 CB 1.148 7 1.798 1.143 0.430 0.461 0.500 0.500 N 0.936 ? Z: 7 3.909 1.525 0.293 0.245 0.833 0.500 CB 1.304 Z: 15 5.770 1.420 0.471 0.392 0.786 0.429 CB 1.053 Z: 8 2.956 1.249 0.440 0.482 0.714 0.714 CB 0.886 8 1.727 1.336 -0.021 0.353 0.714 0.286 O 0.819 ? Z: 7 5.103 1.505 0.521 0.412 0.833 0.500 N 1.197 Z: 7 6.542 2.013 0.151 0.714 0.833 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 6 3.140 1.529 0.214 0.285 0.800 0.600 N 1.205 Z: 7 6.735 1.901 0.239 0.496 1.000 0.500 CB 1.172 Z: 6 4.046 1.879 -0.250 0.582 1.000 0.600 CB 1.186 Z: 7 3.672 1.530 0.178 0.361 0.833 0.667 CB 1.159 Z: 10 7.528 1.644 0.370 0.777 0.889 0.778 CB 0.981 6 residues pruned to eliminate duplicates Z: 9 2.023 1.477 0.358 0.250 0.500 0.375 CB 0.952 Z: 6 2.205 1.400 0.326 0.457 0.600 0.600 CB 0.926 6 1.580 1.135 0.526 0.300 0.600 0.600 N 0.851 ? Z: 6 2.748 1.665 -0.228 0.458 1.000 0.600 O 0.998 3 residues pruned to eliminate duplicates Z: 7 4.709 1.662 0.285 0.296 0.833 0.500 N 1.358 6 1.318 1.390 0.087 0.100 0.600 0.400 CB 1.085 ? Z: 6 4.184 1.192 0.930 0.458 0.800 0.600 CB 1.061 Z: 6 3.768 1.464 0.062 0.853 1.000 1.000 O 0.801 Z: 6 4.290 1.747 0.046 0.605 1.000 1.000 CB 0.950 6 residues pruned to eliminate duplicates Z: 6 3.224 1.650 0.536 0.287 0.600 0.200 CB 1.205 Z: 8 3.535 1.568 0.517 0.167 0.714 0.286 N 1.179 Z: 6 5.279 1.431 0.459 0.655 0.800 0.600 N 1.223 Z: 11 5.091 1.610 0.361 0.315 0.900 0.400 CB 1.001 11 residues pruned to eliminate duplicates 6 1.394 1.603 0.354 0.100 0.400 0.400 CB 1.197 ? Z: 7 14.953 2.033 0.746 0.641 0.833 0.667 O 1.808 7 residues pruned to eliminate duplicates Z: 7 6.409 1.937 0.179 0.585 0.667 0.667 CB 1.585 7 residues pruned to eliminate duplicates Z: 7 5.065 1.839 0.531 0.255 0.833 0.333 CB 1.167 6 1.234 1.132 0.117 0.270 0.800 0.400 N 0.708 ? Z: 6 8.953 1.660 0.588 0.856 1.000 0.800 CB 1.120 Z: 6 2.012 1.184 0.174 0.410 0.800 0.600 CB 0.890 Z: 19 10.941 1.738 0.293 0.496 0.889 0.556 CB 1.296 Z: 7 3.887 1.305 0.258 0.685 0.833 0.667 CB 0.979 Z: 11 3.386 1.371 0.564 0.303 0.700 0.400 CB 0.888 Z: 7 3.900 1.463 0.510 0.291 0.833 0.500 N 1.093 Z: 6 9.571 1.536 0.828 0.659 1.000 0.800 N 1.315 6 residues pruned to eliminate duplicates Z: 6 3.021 1.399 0.873 0.352 0.600 0.400 CB 1.008 Z: 11 4.593 1.574 0.372 0.329 0.600 0.200 CB 1.353 Z: 6 3.349 1.488 0.399 0.262 1.000 0.600 N 0.944 Z: 7 5.189 1.540 0.928 0.346 0.667 0.333 CB 1.265 7 1.896 1.511 0.333 0.121 0.667 0.500 CB 0.929 ? Z: 8 4.735 1.847 0.462 0.263 0.714 0.286 CB 1.216 8 residues pruned to eliminate duplicates Z: 10 7.936 1.508 0.489 0.865 1.000 1.000 O 0.863 8 residues pruned to eliminate duplicates 9 1.962 1.369 0.395 0.187 0.500 0.250 CB 1.057 ? Z: 7 3.910 1.334 0.587 0.299 0.833 0.333 CB 1.133 Z: 7 4.151 1.319 0.286 0.695 0.833 0.500 CB 1.003 Z: 12 4.580 1.785 0.211 0.226 0.636 0.455 CB 1.382 Z: 7 2.706 1.646 -0.037 0.352 0.667 0.500 CB 1.227 Z: 13 4.487 1.525 0.130 0.327 0.833 0.417 N 1.092 Z: 18 6.855 1.527 0.471 0.255 0.706 0.353 N 1.390 Z: 12 9.005 1.592 0.676 0.719 0.818 0.455 CB 1.021 12 residues pruned to eliminate duplicates Z: 8 2.828 1.380 0.249 0.275 0.714 0.714 CB 1.120 Z: 8 6.236 1.316 0.611 0.876 1.000 0.714 O 0.808 8 residues pruned to eliminate duplicates Z: 11 4.505 1.363 0.688 0.206 0.800 0.300 O 1.096 Z: 11 3.507 1.487 0.695 0.150 0.600 0.400 N 1.128 Z: 9 3.287 1.607 0.449 0.239 0.500 0.500 CB 1.352 9 residues pruned to eliminate duplicates Z: 12 4.108 1.648 0.020 0.245 0.727 0.545 CB 1.359 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.760 1.656 0.384 0.498 0.800 0.600 CB 1.653 15 residues pruned to eliminate duplicates Z: 6 6.059 1.698 0.637 0.392 1.000 0.600 N 1.092 6 residues pruned to eliminate duplicates Z: 6 3.804 1.344 0.583 0.327 1.000 0.400 CB 0.966 5 residues pruned to eliminate duplicates Z: 8 3.603 1.492 0.588 0.351 0.714 0.143 CB 0.946 Z: 6 2.378 1.480 0.700 0.261 0.600 0.200 CB 0.926 6 residues pruned to eliminate duplicates Z: 8 6.631 1.805 0.130 0.595 1.000 0.429 O 1.122 13 residues pruned to eliminate duplicates Z: 9 8.078 1.728 0.368 0.658 0.875 0.625 O 1.193 11 residues pruned to eliminate duplicates Z: 6 5.712 1.964 -0.132 0.785 1.000 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 8 6.369 1.837 0.111 0.594 0.857 0.429 O 1.258 9 residues pruned to eliminate duplicates Z: 7 3.561 1.472 -0.225 0.581 1.000 0.500 O 1.179 7 residues pruned to eliminate duplicates Z: 6 4.797 1.926 0.222 0.552 0.600 0.400 CB 1.445 6 residues pruned to eliminate duplicates Z: 9 4.190 1.854 -0.231 0.362 1.000 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 18 8.145 1.816 0.095 0.356 0.824 0.353 CB 1.408 14 residues pruned to eliminate duplicates Z: 6 4.914 1.641 0.464 0.274 0.800 0.600 O 1.478 Z: 7 10.341 1.996 0.341 0.812 1.000 1.000 CB 1.201 8 residues pruned to eliminate duplicates Z: 12 7.091 1.611 0.600 0.593 0.909 0.455 CB 0.835 12 residues pruned to eliminate duplicates Z: 9 6.643 1.666 0.334 0.425 0.875 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 8 9.198 1.892 0.507 0.592 0.857 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 7 13.411 1.959 0.813 0.856 1.000 0.833 CB 1.137 7 residues pruned to eliminate duplicates Z: 12 12.699 1.574 0.605 0.869 1.000 0.818 CB 1.107 10 residues pruned to eliminate duplicates Z: 10 11.519 1.724 0.563 0.854 0.889 0.778 CB 1.184 10 residues pruned to eliminate duplicates Z: 13 7.734 1.601 0.554 0.391 0.750 0.083 N 1.343 22 residues pruned to eliminate duplicates Z: 6 7.938 1.350 1.006 0.723 1.000 0.400 CA 1.072 Z: 10 5.655 1.357 0.690 0.640 0.778 0.444 O 0.927 10 residues pruned to eliminate duplicates Z: 7 5.544 1.504 0.694 0.662 0.833 0.667 O 0.917 7 residues pruned to eliminate duplicates Z: 7 4.831 1.663 0.234 0.425 0.833 0.333 CB 1.248 7 residues pruned to eliminate duplicates Z: 10 9.686 1.857 0.403 0.547 0.778 0.333 CB 1.522 7 residues pruned to eliminate duplicates Z: 9 6.244 1.449 0.776 0.609 0.750 0.625 N 1.032 9 residues pruned to eliminate duplicates Z: 11 10.754 1.799 0.617 0.570 0.800 0.400 N 1.366 16 residues pruned to eliminate duplicates Z: 9 11.292 1.980 0.146 0.696 1.000 0.625 CB 1.472 10 residues pruned to eliminate duplicates Z: 8 11.446 1.996 0.215 0.755 1.000 0.857 CB 1.421 8 residues pruned to eliminate duplicates Z: 9 7.779 1.898 0.158 0.584 0.875 0.750 CB 1.318 9 residues pruned to eliminate duplicates Z: 8 10.176 1.993 0.181 0.630 1.000 0.857 CB 1.446 8 residues pruned to eliminate duplicates Z: 11 7.176 1.733 0.114 0.516 0.800 0.500 CB 1.446 10 residues pruned to eliminate duplicates Z: 6 6.491 1.752 0.246 0.812 0.800 0.600 N 1.267 6 residues pruned to eliminate duplicates Z: 8 6.499 1.769 0.484 0.682 0.714 0.429 N 1.109 8 residues pruned to eliminate duplicates Z: 7 6.636 1.533 0.348 0.640 1.000 0.667 O 1.150 7 residues pruned to eliminate duplicates Z: 9 7.792 1.786 0.355 0.467 0.875 0.500 CB 1.346 9 residues pruned to eliminate duplicates Z: 11 6.296 1.686 0.227 0.599 0.700 0.400 CB 1.252 11 residues pruned to eliminate duplicates Z: 13 6.285 1.646 0.206 0.366 0.750 0.667 CB 1.406 13 residues pruned to eliminate duplicates Z: 9 5.305 1.702 0.553 0.531 0.625 0.500 CB 1.101 9 residues pruned to eliminate duplicates Z: 10 5.938 1.328 0.864 0.542 0.778 0.444 N 0.987 10 residues pruned to eliminate duplicates Z: 10 6.222 1.619 0.663 0.544 0.667 0.444 CB 1.107 10 residues pruned to eliminate duplicates Z: 8 10.241 1.641 0.579 0.723 1.000 0.429 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 8.732 1.740 0.529 0.830 1.000 0.600 CB 1.104 Z: 8 5.214 1.728 0.460 0.653 0.857 0.571 CB 0.790 8 residues pruned to eliminate duplicates Z: 6 3.272 1.620 0.370 0.425 0.800 0.400 CB 0.891 6 residues pruned to eliminate duplicates Z: 6 3.513 1.884 0.089 0.351 0.600 0.400 N 1.501 6 residues pruned to eliminate duplicates Z: 8 7.389 1.728 0.420 0.557 1.000 0.143 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 4.489 1.388 0.080 0.561 1.000 0.429 O 1.067 Z: 6 4.765 1.483 0.780 0.529 0.800 0.800 CB 0.981 Z: 6 3.451 1.549 0.580 0.587 0.600 0.200 CB 0.966 5 residues pruned to eliminate duplicates Z: 10 6.084 1.758 0.464 0.592 0.667 0.222 CB 1.082 10 residues pruned to eliminate duplicates Z: 12 10.551 1.923 0.488 0.471 0.818 0.182 CB 1.399 12 residues pruned to eliminate duplicates Z: 6 7.675 1.962 0.523 0.366 0.800 0.400 O 1.658 6 residues pruned to eliminate duplicates Z: 12 6.535 1.867 0.180 0.348 0.727 0.182 CB 1.450 12 residues pruned to eliminate duplicates Z: 12 6.196 1.778 0.296 0.276 0.727 0.364 CB 1.435 12 residues pruned to eliminate duplicates Z: 14 6.104 1.797 0.156 0.394 0.846 0.462 CB 1.078 13 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 10 E: 6 F: 6 G: 6 H: 19 I: 6 J: 8 K: 7 L: 6 M: 8 N: 8 O: 10 P: 15 Q: 10 R: 10 S: 14 T: 8 CC for partial structure against native data = 18.31 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.299, Contrast = 0.496, Connect. = 0.660 for dens.mod. cycle 1 = 0.299, Contrast = 0.566, Connect. = 0.675 for dens.mod. cycle 2 = 0.299, Contrast = 0.617, Connect. = 0.706 for dens.mod. cycle 3 = 0.299, Contrast = 0.616, Connect. = 0.710 for dens.mod. cycle 4 = 0.299, Contrast = 0.616, Connect. = 0.715 for dens.mod. cycle 5 = 0.299, Contrast = 0.615, Connect. = 0.718 for dens.mod. cycle 6 = 0.299, Contrast = 0.615, Connect. = 0.722 for dens.mod. cycle 7 = 0.299, Contrast = 0.614, Connect. = 0.725 for dens.mod. cycle 8 = 0.299, Contrast = 0.614, Connect. = 0.727 for dens.mod. cycle 9 = 0.299, Contrast = 0.612, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1049 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 301 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.368 1.786 0.379 0.283 0.600 0.200 CB 0.915 B: 8 10.419 1.850 0.399 0.653 0.857 0.714 CB 1.539 C: 7 10.056 1.724 0.309 0.838 1.000 0.833 CB 1.359 D: 7 7.350 1.500 0.296 0.865 1.000 0.667 N 1.131 E: 6 5.107 1.746 0.215 0.398 1.000 0.600 CB 1.198 F: 6 7.275 2.018 0.403 0.424 0.800 0.400 CB 1.555 G: 7 5.786 1.538 0.360 0.522 1.000 0.500 N 1.105 H: 8 4.072 1.876 0.271 0.348 0.571 0.429 CB 1.333 I: 20 11.061 1.817 0.426 0.471 0.737 0.579 CB 1.369 7 residues pruned to eliminate duplicates J: 8 7.937 1.698 0.210 0.612 1.000 0.714 O 1.313 K: 13 7.126 1.477 0.454 0.826 1.000 0.667 CB 0.722 7 residues pruned to eliminate duplicates L: 14 7.160 1.706 0.628 0.185 0.846 0.308 CB 1.233 M: 6 3.660 1.635 0.195 0.293 0.800 0.600 N 1.321 N: 15 16.749 1.615 0.719 0.887 1.000 0.929 CB 1.163 14 residues pruned to eliminate duplicates O: 6 4.463 1.682 0.077 0.398 0.800 0.600 N 1.534 P: 8 5.355 1.780 0.196 0.445 0.714 0.571 CB 1.409 Q: 8 2.958 1.636 0.393 0.231 0.571 0.429 CB 1.174 8 residues pruned to eliminate duplicates R: 9 8.662 1.818 0.238 0.532 1.000 0.625 N 1.318 S: 6 5.425 2.017 0.139 0.784 1.000 0.800 CB 0.823 T: 6 3.797 1.697 0.105 0.561 0.800 0.200 CB 1.066 6 residues pruned to eliminate duplicates U: 9 4.904 1.650 0.133 0.502 0.875 0.750 CB 1.057 V: 11 5.163 1.674 0.143 0.325 0.900 0.400 CB 1.150 5 residues pruned to eliminate duplicates W: 7 4.277 1.832 0.066 0.272 0.833 0.333 CB 1.389 X: 8 5.625 1.875 0.009 0.494 0.714 0.714 CB 1.583 Y: 6 9.050 2.048 0.428 0.605 0.800 0.400 CB 1.566 7 residues pruned to eliminate duplicates Z: 12 5.421 1.649 0.133 0.214 0.909 0.364 O 1.350 Z: 9 9.052 1.750 0.249 0.587 1.000 0.750 O 1.346 8 residues pruned to eliminate duplicates Z: 7 3.063 1.705 0.515 0.239 1.000 0.500 CB 0.655 Z: 6 4.081 1.756 0.056 0.436 0.800 0.600 CB 1.314 Z: 14 17.292 1.968 0.614 0.819 0.923 0.846 CB 1.240 13 residues pruned to eliminate duplicates Z: 6 5.238 1.961 0.142 0.595 1.000 0.800 CB 0.955 Z: 8 8.445 1.792 0.322 0.552 0.857 0.714 CB 1.494 Z: 9 5.532 1.622 0.018 0.563 0.875 0.250 CB 1.273 Z: 8 4.112 1.603 0.067 0.547 0.857 0.429 O 1.013 Z: 8 2.231 1.652 0.234 0.119 0.571 0.143 CB 1.169 6 1.867 1.097 -0.084 0.637 1.000 0.800 CB 0.730 ? Z: 7 8.528 1.778 0.115 0.773 1.000 0.500 CB 1.381 Z: 6 3.612 1.764 -0.165 0.509 0.800 0.600 CB 1.357 Z: 11 8.317 1.521 0.194 0.747 1.000 0.900 N 1.162 7 residues pruned to eliminate duplicates Z: 15 9.214 1.897 0.411 0.505 0.786 0.571 CB 1.165 21 residues pruned to eliminate duplicates Z: 21 9.593 1.806 0.148 0.377 0.950 0.450 CB 1.242 21 residues pruned to eliminate duplicates Z: 10 2.901 1.645 0.013 0.327 0.556 0.222 O 1.263 Z: 12 18.753 1.901 0.700 0.869 1.000 1.000 CB 1.279 13 residues pruned to eliminate duplicates Z: 6 3.712 1.818 0.356 0.237 0.600 0.400 CB 1.525 Z: 10 3.875 1.216 0.079 0.536 0.889 0.667 CB 1.069 6 1.566 1.444 0.309 0.436 0.800 0.400 CB 0.494 ? Z: 16 9.138 1.686 0.327 0.315 0.933 0.333 CB 1.386 13 residues pruned to eliminate duplicates Z: 8 10.455 1.848 0.306 0.644 1.000 0.571 CB 1.432 9 residues pruned to eliminate duplicates Z: 7 2.241 1.365 0.370 0.235 0.667 0.333 O 0.999 Z: 9 6.749 1.375 0.690 0.750 0.750 0.625 CB 1.096 Z: 8 7.112 1.876 0.363 0.709 0.857 0.571 CB 1.014 9 residues pruned to eliminate duplicates Z: 14 8.576 1.616 0.196 0.462 0.923 0.462 CB 1.386 14 residues pruned to eliminate duplicates Z: 10 4.843 1.636 0.571 0.384 0.667 0.333 CB 1.066 Z: 9 8.824 1.786 0.434 0.404 0.875 0.500 O 1.539 Z: 9 5.630 1.809 0.004 0.674 0.875 0.500 CB 1.067 6 1.177 1.285 0.467 0.272 1.000 0.200 CB 0.362 ? Z: 9 5.799 1.698 0.450 0.253 0.750 0.250 CB 1.476 Z: 6 4.496 1.677 0.273 0.349 1.000 0.200 N 1.109 Z: 10 17.922 1.935 0.757 0.869 1.000 1.000 CB 1.283 10 residues pruned to eliminate duplicates Z: 7 5.172 1.669 0.436 0.662 0.667 0.500 O 1.137 Z: 8 7.067 1.827 0.225 0.428 0.857 0.429 CB 1.501 8 residues pruned to eliminate duplicates Z: 6 3.434 1.474 0.541 0.644 0.600 0.600 CB 0.985 6 residues pruned to eliminate duplicates Z: 6 3.473 1.799 -0.353 0.626 1.000 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 6 4.619 1.902 0.008 0.682 0.800 0.400 CB 1.139 Z: 9 3.248 1.860 0.193 0.154 0.500 0.250 CB 1.582 Z: 7 2.265 1.761 -0.247 0.368 0.667 0.167 CB 1.206 Z: 7 3.262 1.560 0.146 0.394 0.833 0.500 N 1.000 Z: 8 3.203 1.859 -0.148 0.329 0.714 0.429 O 1.290 8 residues pruned to eliminate duplicates Z: 7 3.904 1.217 0.525 0.618 0.833 0.667 O 0.921 8 1.994 1.288 0.685 0.319 0.429 0.286 C 0.989 ? Z: 9 7.896 1.785 0.318 0.430 1.000 0.500 O 1.276 7 residues pruned to eliminate duplicates Z: 12 5.737 1.810 0.103 0.414 0.818 0.455 CB 1.158 Z: 8 3.346 1.567 0.083 0.400 0.857 0.571 CB 0.966 Z: 7 2.559 1.681 0.545 0.127 0.500 0.167 N 1.283 6 1.931 1.428 0.307 0.236 0.600 0.400 N 1.048 ? Z: 8 4.733 1.680 0.383 0.383 0.857 0.429 CB 1.018 Z: 6 2.552 1.278 0.378 0.420 0.800 0.400 CB 0.880 Z: 12 5.541 1.660 0.342 0.407 0.727 0.273 CB 1.137 12 residues pruned to eliminate duplicates Z: 11 6.284 1.497 0.584 0.364 0.800 0.400 CB 1.213 6 residues pruned to eliminate duplicates Z: 7 3.664 1.518 0.140 0.287 0.833 0.667 CB 1.318 Z: 7 4.754 1.351 0.859 0.782 0.667 0.667 CB 0.904 6 1.390 1.371 -0.121 0.489 0.800 0.600 CB 0.652 ? Z: 8 3.702 1.661 0.073 0.544 0.857 0.429 CB 0.878 6 1.964 1.179 0.633 0.322 0.600 0.200 O 0.925 ? 7 1.922 1.568 0.265 0.223 0.667 0.500 CB 0.820 ? Z: 7 4.017 1.531 0.222 0.415 0.833 0.167 N 1.150 Using tripeptides from previous cycle as seeds Z: 6 9.399 1.649 0.747 0.482 1.000 0.800 N 1.486 Z: 6 4.530 1.486 0.282 0.588 0.800 0.600 O 1.221 6 residues pruned to eliminate duplicates Z: 11 3.199 1.530 0.495 0.165 0.600 0.400 CB 1.108 Z: 6 2.575 1.557 0.424 0.184 0.600 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 9 10.117 1.773 0.258 0.601 1.000 0.750 CB 1.457 9 residues pruned to eliminate duplicates Z: 11 6.874 1.721 0.242 0.415 0.800 0.500 O 1.389 10 residues pruned to eliminate duplicates Z: 7 6.256 1.445 0.543 0.611 0.833 0.667 N 1.236 Z: 7 6.231 1.402 0.706 0.673 0.833 0.333 N 1.088 6 residues pruned to eliminate duplicates 6 1.869 1.375 0.035 0.440 1.000 0.800 CB 0.625 ? Z: 6 4.632 1.754 0.127 0.558 0.800 0.800 CB 1.238 6 residues pruned to eliminate duplicates Z: 11 7.735 1.828 0.031 0.495 0.900 0.600 CB 1.449 11 residues pruned to eliminate duplicates Z: 12 9.016 1.850 0.131 0.461 0.909 0.364 CB 1.487 12 residues pruned to eliminate duplicates Z: 9 5.101 1.948 -0.051 0.458 0.750 0.375 CB 1.358 9 residues pruned to eliminate duplicates Z: 14 7.721 1.822 0.169 0.352 0.846 0.385 CB 1.394 26 residues pruned to eliminate duplicates Z: 11 5.488 1.693 0.281 0.441 0.700 0.400 CB 1.215 11 residues pruned to eliminate duplicates Z: 17 10.395 1.822 0.089 0.552 0.875 0.625 CB 1.423 14 residues pruned to eliminate duplicates Z: 9 6.551 1.544 0.508 0.381 0.875 0.375 O 1.290 9 residues pruned to eliminate duplicates Z: 7 6.430 1.660 0.473 0.554 0.833 0.667 CB 1.223 Z: 6 4.131 1.607 0.385 0.263 0.800 0.400 CB 1.360 Z: 6 4.247 1.517 0.502 0.500 0.800 0.600 CB 1.042 6 1.424 1.361 0.293 0.296 0.800 0.400 N 0.568 ? Z: 7 11.814 1.909 0.461 0.850 0.833 0.833 CB 1.538 7 residues pruned to eliminate duplicates Z: 8 11.308 1.890 0.368 0.825 0.857 0.714 O 1.455 7 residues pruned to eliminate duplicates Z: 7 9.465 1.851 0.509 0.688 0.833 0.333 O 1.398 7 residues pruned to eliminate duplicates Z: 7 8.788 1.918 0.438 0.711 0.833 0.833 O 1.289 7 residues pruned to eliminate duplicates Z: 7 4.189 1.907 0.238 0.225 0.667 0.167 CB 1.499 7 residues pruned to eliminate duplicates Z: 7 3.567 1.886 -0.020 0.356 0.667 0.500 CB 1.381 12 residues pruned to eliminate duplicates Z: 7 6.056 1.770 0.105 0.718 1.000 0.833 CB 1.038 Z: 8 5.160 1.571 0.378 0.581 0.714 0.571 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 3.349 1.220 0.446 0.402 1.000 0.400 O 0.941 6 residues pruned to eliminate duplicates Z: 8 4.847 1.881 0.024 0.273 1.000 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 11 6.109 1.788 0.305 0.306 0.700 0.300 CB 1.468 8 residues pruned to eliminate duplicates Z: 12 16.139 1.918 0.382 0.884 1.000 0.818 CB 1.326 12 residues pruned to eliminate duplicates Z: 9 15.141 1.813 0.590 0.726 1.000 0.500 CB 1.514 9 residues pruned to eliminate duplicates Z: 13 15.407 1.848 0.584 0.604 0.917 0.417 N 1.501 13 residues pruned to eliminate duplicates Z: 14 16.057 1.926 0.447 0.730 0.923 0.615 CB 1.407 14 residues pruned to eliminate duplicates Z: 17 11.915 1.813 0.473 0.511 0.875 0.562 CB 1.261 17 residues pruned to eliminate duplicates Z: 16 16.416 1.892 0.587 0.697 0.933 0.733 CB 1.264 16 residues pruned to eliminate duplicates Z: 14 14.420 1.987 0.470 0.652 0.846 0.615 CB 1.404 14 residues pruned to eliminate duplicates Z: 16 15.272 1.874 0.535 0.519 0.933 0.533 CB 1.442 16 residues pruned to eliminate duplicates Z: 12 7.875 1.813 0.249 0.429 0.818 0.273 N 1.380 12 residues pruned to eliminate duplicates Z: 6 2.334 1.833 -0.069 0.308 0.800 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 13 7.123 1.844 0.272 0.335 0.750 0.333 CB 1.400 Z: 8 7.540 1.465 0.965 0.599 0.714 0.429 O 1.261 Z: 9 7.693 1.430 0.612 0.701 1.000 0.625 CB 0.982 8 residues pruned to eliminate duplicates Z: 10 7.365 1.563 0.404 0.732 0.778 0.444 CB 1.167 7 residues pruned to eliminate duplicates Z: 8 9.656 1.582 0.604 0.796 1.000 0.571 CB 1.110 10 residues pruned to eliminate duplicates Z: 7 5.741 1.611 0.533 0.660 0.667 0.500 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 4.462 1.715 0.431 0.597 0.667 0.167 CB 1.015 6 residues pruned to eliminate duplicates Z: 9 8.352 1.606 0.631 0.659 0.875 0.375 CB 1.112 10 residues pruned to eliminate duplicates 6 1.793 1.761 -0.124 0.210 0.600 0.200 N 1.218 ? Z: 8 9.362 1.863 -0.049 0.792 1.000 0.571 O 1.546 8 residues pruned to eliminate duplicates Z: 10 8.516 1.517 0.085 0.870 1.000 0.667 N 1.260 10 residues pruned to eliminate duplicates Z: 12 6.173 1.721 0.058 0.429 0.818 0.364 N 1.344 12 residues pruned to eliminate duplicates Z: 11 5.033 1.733 -0.007 0.545 0.700 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 11 6.070 1.742 0.086 0.552 0.800 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 11 6.431 1.788 0.135 0.445 0.800 0.600 CB 1.326 Z: 7 8.880 1.680 0.291 0.858 1.000 0.833 CB 1.231 12 residues pruned to eliminate duplicates Z: 10 8.145 1.610 0.203 0.719 0.889 0.556 CB 1.293 19 residues pruned to eliminate duplicates Z: 10 9.484 1.544 0.557 0.836 1.000 0.778 CB 0.985 10 residues pruned to eliminate duplicates Z: 15 9.139 1.647 0.375 0.736 0.857 0.571 CB 1.017 10 residues pruned to eliminate duplicates Z: 9 6.551 1.501 0.698 0.791 0.750 0.625 CB 0.938 9 residues pruned to eliminate duplicates Z: 7 4.951 1.623 0.392 0.664 0.833 0.500 CB 0.923 16 residues pruned to eliminate duplicates Z: 10 8.364 1.673 0.789 0.709 0.778 0.444 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 5.772 1.712 0.449 0.409 0.833 0.167 CB 1.254 151 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 15 E: 10 F: 6 G: 10 H: 6 I: 8 J: 19 K: 6 L: 8 M: 9 N: 10 O: 10 P: 14 CC for partial structure against native data = 17.30 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.299, Contrast = 0.503, Connect. = 0.658 for dens.mod. cycle 1 = 0.299, Contrast = 0.581, Connect. = 0.677 for dens.mod. cycle 2 = 0.299, Contrast = 0.631, Connect. = 0.709 for dens.mod. cycle 3 = 0.299, Contrast = 0.628, Connect. = 0.713 for dens.mod. cycle 4 = 0.299, Contrast = 0.628, Connect. = 0.718 for dens.mod. cycle 5 = 0.299, Contrast = 0.625, Connect. = 0.720 for dens.mod. cycle 6 = 0.299, Contrast = 0.624, Connect. = 0.724 for dens.mod. cycle 7 = 0.299, Contrast = 0.622, Connect. = 0.725 for dens.mod. cycle 8 = 0.299, Contrast = 0.621, Connect. = 0.728 for dens.mod. cycle 9 = 0.299, Contrast = 0.619, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1040 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: 8 5.566 1.921 0.038 0.471 0.714 0.429 CB 1.521 B: 8 6.992 2.088 0.404 0.256 0.714 0.571 CB 1.670 C: 9 5.003 1.738 0.209 0.498 0.750 0.750 CB 1.125 D: 7 4.743 1.928 0.347 0.369 0.500 0.500 O 1.716 E: 6 2.979 1.689 -0.418 0.749 1.000 0.800 O 1.086 F: 9 14.574 1.800 0.818 0.800 1.000 0.875 CB 1.211 G: 7 7.319 1.499 0.794 0.586 0.833 0.333 CB 1.228 H: 13 4.708 1.427 0.232 0.283 0.833 0.333 CB 1.185 I: 7 2.517 1.993 -0.006 0.369 0.500 0.333 CB 1.194 J: 11 6.926 1.903 0.232 0.343 0.800 0.500 CB 1.386 8 residues pruned to eliminate duplicates K: 6 7.918 2.026 0.143 0.722 1.000 0.800 CB 1.251 L: 6 5.691 1.970 0.349 0.254 0.800 0.400 O 1.587 6 residues pruned to eliminate duplicates M: 12 12.234 1.777 0.491 0.756 1.000 0.636 CB 1.109 9 residues pruned to eliminate duplicates N: 7 3.829 1.862 0.153 0.323 0.833 0.667 CB 1.061 5 residues pruned to eliminate duplicates O: 11 6.399 1.790 0.372 0.327 0.800 0.200 CB 1.245 P: 6 2.849 1.863 0.060 0.293 0.600 0.400 CB 1.357 Q: 10 4.463 1.576 0.458 0.280 0.667 0.444 N 1.245 R: 8 3.319 1.587 0.239 0.371 0.857 0.571 CB 0.854 7 residues pruned to eliminate duplicates S: 6 4.339 1.685 0.459 0.763 0.600 0.400 CB 1.041 T: 6 2.148 1.785 -0.244 0.576 0.600 0.400 CB 1.103 U: 6 2.745 1.458 0.156 0.377 0.800 0.400 CB 1.038 V: 8 8.024 1.878 0.162 0.403 1.000 0.286 CB 1.539 W: 6 4.202 1.545 0.255 0.353 1.000 0.200 O 1.136 6 residues pruned to eliminate duplicates X: 7 4.695 1.840 0.069 0.476 0.667 0.500 CB 1.497 7 residues pruned to eliminate duplicates Y: 10 4.706 1.644 0.103 0.415 0.889 0.444 CB 1.064 9 residues pruned to eliminate duplicates Z: 7 4.787 1.824 0.206 0.295 0.833 0.667 CB 1.340 Z: 6 3.119 1.652 0.497 0.541 0.800 0.400 CB 0.678 Z: 6 6.054 1.840 0.283 0.488 0.800 0.600 N 1.451 Z: 6 3.906 1.924 -0.132 0.794 0.800 0.600 CB 1.011 Z: 6 4.296 1.495 0.172 0.787 1.000 0.800 CB 0.852 Z: 7 2.471 1.411 0.477 0.430 0.833 0.667 CB 0.625 Z: 6 2.703 1.871 -0.020 0.429 0.600 0.400 CB 1.183 Z: 10 5.212 1.704 0.678 0.479 0.778 0.667 CB 0.798 Z: 6 5.021 2.037 -0.251 0.645 0.800 0.400 O 1.606 Z: 10 5.722 1.473 0.536 0.614 0.778 0.556 O 0.973 Z: 12 4.303 1.696 0.434 0.218 0.636 0.455 CB 1.167 Z: 6 7.183 1.765 0.421 0.700 0.800 0.400 CB 1.335 Z: 10 2.563 1.408 0.200 0.187 0.667 0.444 N 1.103 Z: 14 6.987 1.748 0.102 0.442 0.923 0.538 CB 1.157 11 residues pruned to eliminate duplicates Z: 6 2.713 1.512 0.796 0.383 0.600 0.600 CB 0.844 Z: 21 6.531 1.687 0.236 0.274 0.750 0.300 CB 1.207 14 residues pruned to eliminate duplicates Z: 6 9.713 1.838 0.566 0.643 0.800 0.800 CB 1.650 6 1.722 1.632 -0.189 0.428 0.800 0.600 CB 0.784 ? Z: 7 5.402 2.025 -0.093 0.549 1.000 0.667 CB 1.144 7 residues pruned to eliminate duplicates Z: 9 4.097 1.457 0.265 0.433 0.750 0.375 N 1.123 Z: 9 6.513 1.446 0.620 0.674 0.750 0.500 N 1.116 Z: 7 5.611 1.552 0.547 0.512 0.833 0.333 O 1.131 6 residues pruned to eliminate duplicates Z: 17 5.109 1.685 0.291 0.261 0.688 0.375 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 3.929 1.600 0.113 0.749 1.000 0.400 CB 0.790 Z: 7 9.276 1.422 0.840 0.806 0.833 0.500 N 1.330 Z: 8 10.346 1.817 0.435 0.630 0.857 0.429 N 1.549 Z: 8 5.170 1.812 0.045 0.373 0.857 0.429 O 1.381 7 residues pruned to eliminate duplicates Z: 7 3.848 1.715 -0.122 0.634 1.000 0.667 CB 0.920 Z: 8 4.032 1.598 0.292 0.376 0.714 0.571 CB 1.180 Z: 8 6.231 1.567 0.504 0.417 1.000 0.429 CB 1.090 Z: 6 4.383 1.937 -0.074 0.458 1.000 1.000 CB 1.141 Z: 10 4.226 1.921 0.113 0.507 0.778 0.333 CB 0.841 Z: 9 2.968 1.283 0.524 0.248 0.625 0.500 N 1.147 Z: 6 4.675 1.704 0.447 0.446 0.600 0.200 CB 1.494 Z: 9 4.761 1.804 0.070 0.593 0.750 0.750 CB 1.064 9 residues pruned to eliminate duplicates Z: 8 3.921 1.307 0.433 0.696 0.857 0.714 CB 0.772 7 residues pruned to eliminate duplicates Z: 9 5.180 1.397 0.235 0.679 0.875 0.500 O 1.029 Z: 6 7.811 1.622 0.452 0.857 1.000 1.000 CB 1.093 Z: 7 3.409 1.634 0.020 0.672 0.833 0.833 CB 0.855 Z: 6 4.122 1.563 0.083 0.442 1.000 0.800 CB 1.157 Z: 11 3.210 1.504 0.420 0.256 0.500 0.300 O 1.258 Z: 6 8.124 1.822 0.977 0.560 0.800 0.600 N 1.189 Z: 9 2.569 1.400 0.571 0.306 0.875 0.500 N 0.586 Z: 6 3.112 1.512 0.396 0.422 0.800 0.600 CB 0.894 Z: 10 5.135 1.700 -0.182 0.491 0.889 0.444 CB 1.398 8 residues pruned to eliminate duplicates Z: 6 4.413 1.486 0.130 0.505 1.000 0.200 CB 1.170 Z: 6 6.344 1.677 0.462 0.752 0.800 0.600 CB 1.155 Z: 7 2.395 1.321 0.234 0.351 0.667 0.333 O 1.057 Z: 9 3.057 1.620 0.111 0.230 0.750 0.375 CB 1.097 6 residues pruned to eliminate duplicates Z: 6 3.303 1.319 0.415 0.429 0.800 0.800 N 1.065 6 1.993 1.351 0.177 0.435 0.600 0.200 CB 0.999 ? Z: 6 3.022 1.592 0.016 0.296 0.800 0.400 CB 1.312 Z: 6 3.478 1.509 0.417 0.553 0.600 0.400 CB 1.151 Z: 6 2.796 1.440 0.151 0.278 0.800 0.600 N 1.212 Z: 7 3.080 1.471 0.182 0.342 0.833 0.667 N 1.030 Z: 6 2.354 1.671 0.121 0.413 0.600 0.400 CB 1.026 6 1.544 1.438 0.330 0.286 0.600 0.600 CB 0.765 ? Z: 6 2.710 1.520 0.633 0.265 0.600 0.400 N 1.064 6 1.906 1.350 0.008 0.410 0.600 0.400 CB 1.148 ? Z: 7 3.036 1.636 0.067 0.275 0.667 0.500 CB 1.375 Using tripeptides from previous cycle as seeds Z: 9 14.521 1.909 0.502 0.896 1.000 1.000 CB 1.283 9 residues pruned to eliminate duplicates Z: 9 13.101 1.991 0.358 0.521 1.000 0.750 N 1.677 11 residues pruned to eliminate duplicates Z: 13 14.038 1.760 0.476 0.841 1.000 0.667 CB 1.163 10 residues pruned to eliminate duplicates Z: 9 14.721 1.965 0.502 0.801 0.875 0.875 CB 1.550 9 residues pruned to eliminate duplicates Z: 10 13.849 2.036 0.487 0.640 0.889 0.556 N 1.506 10 residues pruned to eliminate duplicates Z: 9 15.905 2.087 0.598 0.719 0.875 0.625 CB 1.581 9 residues pruned to eliminate duplicates Z: 10 8.973 1.930 0.687 0.556 0.556 0.333 N 1.566 10 residues pruned to eliminate duplicates Z: 13 9.709 1.736 0.419 0.576 1.000 0.583 CB 1.058 10 residues pruned to eliminate duplicates Z: 14 12.860 1.659 0.351 0.875 1.000 0.846 CB 1.158 14 residues pruned to eliminate duplicates Z: 11 5.912 1.728 0.258 0.549 1.000 0.600 CB 0.820 11 residues pruned to eliminate duplicates Z: 11 6.581 1.723 0.199 0.521 0.700 0.500 CB 1.410 Z: 12 6.484 1.440 0.456 0.593 0.818 0.545 CB 1.042 6 residues pruned to eliminate duplicates Z: 11 7.336 1.460 0.591 0.586 0.900 0.600 CB 1.022 12 residues pruned to eliminate duplicates Z: 10 7.162 1.538 0.761 0.534 0.889 0.667 CB 0.959 10 residues pruned to eliminate duplicates Z: 6 4.756 1.580 0.427 0.584 0.800 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 8 3.380 1.717 0.747 0.164 0.571 0.286 CB 1.122 8 residues pruned to eliminate duplicates Z: 6 2.560 1.575 0.274 0.359 0.800 0.200 CB 0.830 6 residues pruned to eliminate duplicates Z: 7 3.232 1.491 0.083 0.518 1.000 0.333 CB 0.803 7 residues pruned to eliminate duplicates Z: 6 2.227 1.372 0.201 0.187 0.800 0.400 CB 1.101 Z: 6 5.655 1.612 0.511 0.296 1.000 0.600 CB 1.304 Z: 6 3.171 1.535 0.364 0.365 0.600 0.200 N 1.305 Z: 7 7.481 1.673 0.658 0.472 0.833 0.667 O 1.359 6 residues pruned to eliminate duplicates Z: 6 5.484 1.822 0.156 0.322 1.000 0.600 N 1.416 6 residues pruned to eliminate duplicates Z: 9 4.394 1.661 0.616 0.212 0.750 0.250 CB 1.084 4 residues pruned to eliminate duplicates Z: 7 6.050 1.686 0.377 0.629 0.667 0.500 O 1.414 6 residues pruned to eliminate duplicates Z: 9 8.337 1.691 0.628 0.522 0.750 0.500 N 1.396 9 residues pruned to eliminate duplicates Z: 7 9.676 1.749 0.657 0.664 0.833 0.833 O 1.405 9 residues pruned to eliminate duplicates Z: 7 8.717 1.692 0.581 0.615 0.833 0.833 O 1.431 7 residues pruned to eliminate duplicates Z: 11 4.836 1.620 0.452 0.333 0.600 0.400 O 1.300 11 residues pruned to eliminate duplicates Z: 9 7.926 1.660 0.718 0.434 0.750 0.375 N 1.402 9 residues pruned to eliminate duplicates Z: 13 5.345 1.846 0.267 0.346 0.750 0.417 CB 1.040 13 residues pruned to eliminate duplicates Z: 9 6.301 2.021 0.300 0.273 0.875 0.625 CB 1.254 Z: 9 4.458 1.755 0.269 0.562 0.625 0.250 CB 1.066 9 residues pruned to eliminate duplicates Z: 17 5.136 1.379 0.124 0.509 0.812 0.500 CB 1.010 Z: 7 3.021 1.594 0.271 0.464 0.500 0.333 CB 1.263 Z: 6 3.535 1.595 0.021 0.534 0.800 0.600 CB 1.173 23 residues pruned to eliminate duplicates Z: 10 6.245 2.034 -0.047 0.441 0.778 0.444 CB 1.468 22 residues pruned to eliminate duplicates Z: 8 3.889 1.404 0.885 0.307 0.857 0.286 N 0.803 7 residues pruned to eliminate duplicates Z: 6 4.817 1.706 0.559 0.516 0.800 0.400 CB 0.996 Z: 8 8.818 1.818 0.243 0.776 0.857 0.714 CB 1.349 Z: 7 6.356 1.743 0.142 0.802 1.000 0.667 O 1.001 7 residues pruned to eliminate duplicates Z: 13 6.025 1.659 0.276 0.418 0.667 0.500 O 1.343 9 residues pruned to eliminate duplicates Z: 7 10.094 1.825 0.223 0.804 1.000 0.833 O 1.416 11 residues pruned to eliminate duplicates Z: 6 4.041 1.835 0.204 0.497 0.600 0.400 O 1.368 6 residues pruned to eliminate duplicates Z: 6 4.919 1.932 0.660 0.727 0.400 0.400 N 1.398 6 residues pruned to eliminate duplicates Z: 7 2.561 2.003 -0.121 0.430 0.667 0.000 CB 0.957 7 residues pruned to eliminate duplicates Z: 6 7.131 2.095 0.191 0.390 1.000 0.400 CB 1.436 8 residues pruned to eliminate duplicates Z: 9 6.555 1.633 0.445 0.644 0.875 0.625 CB 0.982 5 residues pruned to eliminate duplicates Z: 6 3.630 1.708 0.103 0.793 0.800 0.600 CB 0.833 6 residues pruned to eliminate duplicates Z: 10 7.311 1.784 0.444 0.553 0.889 0.444 CB 1.011 9 residues pruned to eliminate duplicates Z: 7 6.348 1.351 0.725 0.536 1.000 0.167 CB 1.074 6 residues pruned to eliminate duplicates Z: 6 5.330 1.626 0.371 0.596 0.800 0.600 CA 1.219 6 residues pruned to eliminate duplicates Z: 6 3.917 1.622 0.661 0.434 0.800 0.200 CB 0.871 6 residues pruned to eliminate duplicates Z: 7 4.141 1.458 0.327 0.509 0.833 0.000 CB 1.039 4 residues pruned to eliminate duplicates Z: 9 6.610 1.748 0.325 0.724 0.875 0.625 CB 0.942 7 residues pruned to eliminate duplicates Z: 8 10.690 1.941 0.306 0.714 0.857 0.714 N 1.532 14 residues pruned to eliminate duplicates Z: 7 11.109 1.962 0.190 0.802 1.000 0.667 N 1.492 9 residues pruned to eliminate duplicates Z: 10 9.187 1.888 0.076 0.644 0.889 0.556 CB 1.484 9 residues pruned to eliminate duplicates Z: 11 9.193 1.685 0.176 0.755 0.900 0.600 CB 1.299 11 residues pruned to eliminate duplicates Z: 8 10.377 2.090 0.372 0.680 0.857 0.857 CB 1.351 8 residues pruned to eliminate duplicates Z: 9 10.537 1.915 0.149 0.673 1.000 0.875 CB 1.443 9 residues pruned to eliminate duplicates Z: 6 11.243 1.981 0.425 0.803 1.000 0.400 CB 1.367 6 residues pruned to eliminate duplicates Z: 8 4.481 1.699 -0.026 0.484 0.857 0.286 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 9.425 1.910 0.163 0.829 1.000 0.800 CB 1.428 14 residues pruned to eliminate duplicates Z: 11 7.815 1.680 0.212 0.858 0.900 0.700 O 0.993 5 residues pruned to eliminate duplicates Z: 11 7.001 1.683 0.097 0.692 0.900 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 10 8.035 1.707 0.176 0.739 0.778 0.556 N 1.384 10 residues pruned to eliminate duplicates Z: 11 10.850 1.691 0.550 0.680 0.900 0.700 N 1.233 11 residues pruned to eliminate duplicates Z: 13 12.166 1.720 0.406 0.775 0.917 0.583 CB 1.243 11 residues pruned to eliminate duplicates Z: 8 8.295 1.590 0.440 0.739 1.000 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 14 11.338 1.718 0.449 0.745 0.769 0.462 CB 1.319 14 residues pruned to eliminate duplicates Z: 7 6.370 1.990 0.263 0.231 0.833 0.333 CB 1.698 154 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 6 E: 16 F: 11 G: 6 H: 6 I: 8 J: 12 K: 6 L: 6 M: 11 N: 10 O: 14 P: 21 CC for partial structure against native data = 14.54 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.299, Contrast = 0.489, Connect. = 0.654 for dens.mod. cycle 1 = 0.299, Contrast = 0.564, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.610, Connect. = 0.701 for dens.mod. cycle 3 = 0.299, Contrast = 0.609, Connect. = 0.708 for dens.mod. cycle 4 = 0.299, Contrast = 0.609, Connect. = 0.712 for dens.mod. cycle 5 = 0.299, Contrast = 0.609, Connect. = 0.716 for dens.mod. cycle 6 = 0.299, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.608, Connect. = 0.721 for dens.mod. cycle 8 = 0.299, Contrast = 0.608, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.608, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1093 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.414 1.806 0.180 0.254 0.714 0.571 CB 1.453 B: 7 5.643 1.636 0.084 0.546 0.833 0.833 O 1.490 C: 6 3.288 1.893 0.075 0.570 0.600 0.600 CB 1.125 D: 8 5.122 1.789 0.247 0.484 0.857 0.429 CB 1.028 E: 13 14.110 1.723 0.831 0.865 1.000 0.750 CB 0.946 F: 6 2.883 1.952 -0.200 0.570 0.600 0.400 CB 1.286 G: 6 4.388 1.837 0.113 0.688 0.800 0.600 CB 1.010 6 residues pruned to eliminate duplicates H: 7 2.248 1.736 0.113 0.254 1.000 0.667 CB 0.629 I: 7 7.677 1.921 0.402 0.692 1.000 0.833 CB 0.977 J: 9 5.588 1.406 0.663 0.509 0.750 0.625 N 1.117 K: 10 3.842 1.722 0.415 0.180 0.889 0.444 CB 0.869 L: 6 2.864 1.743 0.008 0.669 0.800 0.400 CB 0.779 M: 6 2.351 1.697 0.163 0.293 0.600 0.400 CB 1.120 N: 7 2.418 1.675 -0.249 0.455 0.833 0.667 CB 0.986 O: 10 5.173 1.743 0.211 0.499 0.556 0.444 O 1.472 P: 8 2.711 1.725 0.167 0.410 0.571 0.286 CB 0.979 Q: 10 8.759 1.873 0.103 0.576 0.889 0.444 CB 1.478 R: 7 6.482 1.409 0.528 0.768 0.833 0.500 N 1.164 S: 8 6.794 1.735 0.712 0.358 0.857 0.286 CB 1.175 T: 7 6.114 1.920 0.097 0.677 0.833 0.667 CB 1.209 6 residues pruned to eliminate duplicates U: 9 2.852 1.406 0.279 0.300 0.625 0.500 CB 1.121 V: 6 3.522 1.465 0.202 0.476 0.800 0.600 CB 1.146 W: 7 7.312 1.585 0.990 0.610 0.667 0.667 CB 1.279 X: 7 9.045 1.745 0.420 0.679 1.000 0.667 CB 1.263 Y: 7 3.147 1.748 0.330 0.399 0.500 0.333 CB 1.229 7 residues pruned to eliminate duplicates Z: 6 9.775 1.868 0.628 0.549 0.800 0.600 N 1.712 Z: 8 7.804 1.704 0.469 0.636 0.857 0.429 N 1.211 Z: 6 4.541 1.538 0.397 0.734 0.800 0.600 CB 0.958 Z: 8 6.395 1.697 0.376 0.487 0.714 0.714 O 1.468 Z: 6 2.159 1.585 0.773 0.267 0.600 0.400 CB 0.747 Z: 6 3.440 1.607 0.631 0.196 0.800 0.600 CB 1.054 Z: 12 4.852 1.702 0.529 0.347 0.636 0.273 CB 1.042 Z: 15 5.192 1.793 0.216 0.261 0.571 0.357 CB 1.464 7 residues pruned to eliminate duplicates Z: 7 3.096 1.296 0.250 0.392 0.833 0.500 O 1.050 Z: 12 9.274 1.897 0.196 0.668 0.727 0.545 O 1.451 Z: 7 6.119 1.787 0.144 0.518 1.000 0.667 N 1.200 Z: 8 2.808 1.692 0.031 0.238 0.571 0.429 N 1.443 Z: 6 2.078 1.437 0.067 0.469 0.600 0.400 CB 1.042 Z: 6 2.505 1.577 -0.087 0.297 0.800 0.600 O 1.220 Z: 6 4.461 1.494 0.383 0.485 0.800 0.600 CB 1.226 6 1.111 1.214 -0.260 0.258 0.800 0.400 O 0.912 ? Z: 7 2.536 1.357 0.713 0.242 0.667 0.500 N 0.901 6 1.341 1.337 0.206 0.277 0.600 0.600 CB 0.798 ? Z: 8 2.959 1.457 0.172 0.416 0.571 0.429 O 1.252 Z: 10 14.368 1.882 0.347 0.735 1.000 0.667 O 1.529 Z: 7 11.369 1.906 0.323 0.666 1.000 1.000 O 1.580 7 residues pruned to eliminate duplicates Z: 6 2.499 1.615 0.246 0.414 0.600 0.400 CB 1.012 Z: 8 5.258 1.774 0.243 0.393 0.714 0.571 CB 1.413 Z: 13 3.132 1.580 0.452 0.166 0.667 0.417 CB 0.887 11 residues pruned to eliminate duplicates Z: 7 3.893 1.417 0.748 0.255 0.667 0.167 CB 1.275 Z: 8 6.400 1.644 0.324 0.462 1.000 0.571 CB 1.155 Z: 7 3.208 1.517 0.535 0.248 0.667 0.333 N 1.128 Z: 10 3.200 1.423 0.633 0.183 0.556 0.222 CB 1.209 6 1.648 1.565 -0.224 0.375 0.600 0.200 CB 1.155 ? Z: 7 4.119 1.472 0.156 0.425 0.833 0.667 O 1.283 6 1.991 1.628 -0.065 0.444 0.600 0.600 CB 1.033 ? Z: 14 3.733 1.586 0.429 0.205 0.538 0.231 CB 1.203 Z: 7 4.720 1.775 -0.082 0.611 0.833 0.667 CB 1.277 Z: 10 3.261 1.412 0.438 0.180 0.778 0.222 O 1.012 Z: 6 2.463 1.517 0.329 0.295 0.800 0.400 CB 0.859 Z: 6 2.755 1.263 0.433 0.339 0.800 0.400 O 1.014 Z: 9 2.338 1.347 0.292 0.375 0.625 0.500 CB 0.868 6 1.285 1.308 0.343 0.302 0.400 0.400 O 1.020 ? Z: 6 2.570 1.565 0.191 0.100 0.800 0.600 O 1.285 4 residues pruned to eliminate duplicates Z: 11 4.692 1.419 0.361 0.367 0.800 0.300 CB 1.108 7 1.365 1.686 0.008 0.247 0.667 0.167 CB 0.658 ? Z: 8 3.134 1.770 0.244 0.180 0.714 0.429 CB 1.107 8 residues pruned to eliminate duplicates 8 1.926 1.333 0.631 0.194 0.571 0.429 N 0.845 ? 7 1.935 1.306 0.809 0.083 0.667 0.333 CB 0.859 ? 6 1.773 1.678 0.079 0.231 0.600 0.400 CB 0.999 ? Z: 9 3.101 1.567 0.352 0.255 0.625 0.500 CB 1.096 Using tripeptides from previous cycle as seeds Z: 8 6.845 1.880 0.455 0.497 0.714 0.571 CB 1.328 7 residues pruned to eliminate duplicates Z: 6 5.560 1.672 0.306 0.450 1.000 0.800 O 1.198 6 residues pruned to eliminate duplicates Z: 6 7.861 2.067 0.346 0.564 0.800 0.600 CB 1.484 13 residues pruned to eliminate duplicates Z: 6 5.625 1.826 0.408 0.522 0.800 0.400 CB 1.197 Z: 6 3.012 1.208 0.605 0.392 0.800 0.200 N 0.974 Z: 12 12.982 1.890 0.734 0.821 0.909 0.727 CB 0.995 23 residues pruned to eliminate duplicates Z: 12 12.039 1.886 0.483 0.842 0.909 0.818 CB 1.063 12 residues pruned to eliminate duplicates Z: 7 14.925 2.116 0.668 0.750 0.833 0.500 N 1.657 Z: 11 12.665 1.849 0.586 0.849 0.900 0.800 CB 1.124 18 residues pruned to eliminate duplicates Z: 13 9.975 1.956 0.337 0.550 0.750 0.500 CB 1.397 21 residues pruned to eliminate duplicates Z: 8 13.120 2.029 0.412 0.779 1.000 0.571 CB 1.353 9 residues pruned to eliminate duplicates Z: 12 14.277 1.875 0.611 0.864 1.000 0.818 CB 1.045 11 residues pruned to eliminate duplicates Z: 14 12.885 1.770 0.406 0.891 1.000 0.923 CB 1.033 14 residues pruned to eliminate duplicates Z: 10 9.573 1.884 0.774 0.828 0.556 0.111 CB 1.294 10 residues pruned to eliminate duplicates Z: 9 12.834 1.957 0.620 0.622 0.875 0.250 CB 1.459 9 residues pruned to eliminate duplicates Z: 12 6.879 1.859 0.365 0.468 0.636 0.364 N 1.326 12 residues pruned to eliminate duplicates Z: 7 5.927 1.699 0.285 0.446 1.000 0.500 CB 1.172 Z: 6 2.570 1.565 0.162 0.422 0.800 0.600 CB 0.857 Z: 9 6.365 1.691 0.328 0.593 0.875 0.500 CB 1.048 6 residues pruned to eliminate duplicates Z: 11 7.821 1.661 0.265 0.593 0.900 0.800 CB 1.196 9 residues pruned to eliminate duplicates Z: 10 6.710 1.669 0.511 0.402 0.889 0.333 CB 1.107 10 residues pruned to eliminate duplicates Z: 9 5.447 1.729 0.617 0.374 0.750 0.375 CB 1.051 9 residues pruned to eliminate duplicates 7 1.825 1.791 0.346 0.164 0.333 0.167 CB 1.398 ? Z: 9 5.893 1.659 0.887 0.331 0.750 0.000 CB 1.067 9 residues pruned to eliminate duplicates Z: 6 10.303 1.896 0.547 0.809 1.000 1.000 CB 1.201 7 residues pruned to eliminate duplicates Z: 6 3.982 1.271 0.281 0.486 1.000 0.600 CA 1.109 Z: 6 3.588 1.505 0.353 0.181 1.000 0.400 CB 1.158 6 residues pruned to eliminate duplicates Z: 7 7.833 1.714 0.361 0.774 0.833 0.500 O 1.292 13 residues pruned to eliminate duplicates Z: 6 6.101 1.817 0.478 0.653 0.600 0.600 O 1.468 6 residues pruned to eliminate duplicates Z: 7 6.131 1.843 0.315 0.520 0.667 0.500 N 1.518 7 residues pruned to eliminate duplicates Z: 8 3.971 1.769 0.165 0.436 0.571 0.286 O 1.361 8 residues pruned to eliminate duplicates Z: 8 5.253 1.722 0.463 0.490 0.571 0.143 N 1.392 8 residues pruned to eliminate duplicates 8 1.538 1.356 0.143 0.185 0.571 0.429 C 0.958 ? Z: 6 3.966 1.410 0.392 0.314 1.000 0.200 CB 1.110 Z: 6 2.968 1.754 0.025 0.530 0.800 0.400 CB 0.896 Z: 8 5.179 1.530 0.622 0.652 0.714 0.286 CB 0.959 Z: 6 3.795 1.464 0.967 0.521 0.600 0.400 O 0.962 Z: 9 11.888 1.896 0.248 0.769 1.000 0.625 N 1.400 9 residues pruned to eliminate duplicates Z: 7 9.658 2.047 -0.019 0.728 1.000 0.500 O 1.600 7 residues pruned to eliminate duplicates Z: 9 11.562 2.029 0.060 0.600 1.000 0.500 O 1.729 9 residues pruned to eliminate duplicates Z: 7 13.277 2.051 0.178 0.863 1.000 0.667 N 1.647 7 residues pruned to eliminate duplicates Z: 7 11.170 2.086 0.192 0.806 0.833 0.667 CB 1.685 7 residues pruned to eliminate duplicates Z: 9 9.384 1.944 0.272 0.630 0.750 0.625 CB 1.583 9 residues pruned to eliminate duplicates Z: 11 7.809 1.855 0.198 0.477 0.800 0.500 CB 1.421 11 residues pruned to eliminate duplicates Z: 13 8.549 1.832 0.273 0.442 0.833 0.500 CB 1.349 13 residues pruned to eliminate duplicates Z: 18 8.597 1.598 0.385 0.384 0.824 0.294 CB 1.295 8 residues pruned to eliminate duplicates Z: 10 6.279 1.643 0.143 0.755 0.778 0.556 O 1.141 10 residues pruned to eliminate duplicates Z: 11 5.164 1.827 0.140 0.497 0.700 0.600 CB 1.124 11 residues pruned to eliminate duplicates Z: 11 8.173 1.789 0.155 0.647 0.800 0.700 CB 1.363 11 residues pruned to eliminate duplicates Z: 6 4.331 1.491 0.674 0.364 0.800 0.400 N 1.122 Z: 7 3.512 1.542 0.843 0.669 0.667 0.167 CB 0.647 5 residues pruned to eliminate duplicates Z: 10 6.561 1.803 0.310 0.787 0.667 0.667 CB 1.080 Z: 11 8.418 1.719 0.578 0.767 0.700 0.300 CB 1.106 9 residues pruned to eliminate duplicates Z: 10 10.015 1.841 0.527 0.827 0.667 0.556 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 7.236 1.682 0.511 0.702 0.667 0.444 CB 1.184 10 residues pruned to eliminate duplicates Z: 8 4.346 1.564 0.191 0.602 1.000 0.429 CB 0.800 6 residues pruned to eliminate duplicates Z: 6 6.668 2.008 -0.037 0.767 1.000 0.800 CB 1.216 4 residues pruned to eliminate duplicates Z: 6 7.658 1.985 0.161 0.747 1.000 0.800 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 5.019 1.842 0.043 0.652 0.833 0.833 O 1.111 7 residues pruned to eliminate duplicates Z: 7 7.161 1.907 0.146 0.694 0.833 0.833 O 1.344 7 residues pruned to eliminate duplicates Z: 11 4.639 1.811 0.762 0.269 0.400 0.300 N 1.494 Z: 8 8.733 1.662 0.667 0.730 0.857 0.714 CB 1.130 17 residues pruned to eliminate duplicates 144 residues left after pruning, divided into chains as follows: A: 11 B: 10 C: 11 D: 11 E: 6 F: 14 G: 10 H: 6 I: 8 J: 7 K: 8 L: 6 M: 7 N: 13 O: 8 P: 8 CC for partial structure against native data = 14.32 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.299, Contrast = 0.485, Connect. = 0.653 for dens.mod. cycle 1 = 0.299, Contrast = 0.557, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.602, Connect. = 0.700 for dens.mod. cycle 3 = 0.299, Contrast = 0.602, Connect. = 0.708 for dens.mod. cycle 4 = 0.299, Contrast = 0.603, Connect. = 0.713 for dens.mod. cycle 5 = 0.299, Contrast = 0.603, Connect. = 0.717 for dens.mod. cycle 6 = 0.299, Contrast = 0.604, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.603, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.604, Connect. = 0.725 for dens.mod. cycle 9 = 0.299, Contrast = 0.603, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1042 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: 14 3.708 1.471 0.416 0.226 0.769 0.385 CB 0.884 B: 6 2.470 1.779 -0.012 0.282 0.800 0.600 CB 1.005 C: 6 3.170 1.792 0.735 0.281 0.800 0.200 CB 0.730 D: 6 13.159 2.189 0.134 0.861 1.000 1.000 CB 1.742 E: 6 4.465 1.745 0.255 0.365 1.000 0.400 CB 1.054 F: 6 6.951 1.586 0.253 0.719 1.000 0.800 CB 1.283 G: 8 7.445 1.654 0.431 0.813 0.714 0.714 N 1.267 8 residues pruned to eliminate duplicates H: 6 7.796 1.703 0.913 0.437 0.800 0.400 CB 1.428 I: 12 12.882 1.904 0.474 0.629 0.909 0.727 CB 1.348 6 1.580 1.644 -0.501 0.300 1.000 0.800 O 1.076 ? J: 7 4.732 1.631 0.466 0.454 0.833 0.500 CB 1.016 K: 8 3.244 1.761 0.079 0.521 1.000 1.000 CB 0.632 L: 6 7.637 1.694 0.430 0.733 1.000 0.600 CB 1.143 M: 10 7.875 1.843 0.124 0.645 0.889 0.667 CB 1.244 N: 16 5.909 1.529 0.377 0.316 0.867 0.467 CB 1.025 O: 6 7.389 1.731 0.237 0.577 1.000 0.800 N 1.434 P: 7 3.675 1.394 0.726 0.319 0.667 0.333 N 1.142 Q: 6 4.656 1.697 0.452 0.352 0.800 0.600 CB 1.239 R: 7 5.489 1.567 0.532 0.330 0.833 0.500 N 1.351 S: 6 3.610 1.528 0.348 0.394 0.800 0.400 O 1.096 T: 6 3.924 1.615 0.204 0.488 0.800 0.800 CB 1.143 U: 6 2.215 1.482 0.474 0.300 0.600 0.600 CB 0.945 V: 6 2.107 1.623 0.209 0.291 0.800 0.400 CB 0.760 W: 12 11.789 1.887 0.478 0.630 0.909 0.818 CB 1.240 12 residues pruned to eliminate duplicates X: 6 7.262 1.675 0.852 0.732 0.600 0.600 O 1.417 Y: 8 4.745 1.663 -0.023 0.616 0.857 0.286 CB 1.154 Z: 9 3.609 1.479 0.370 0.373 0.625 0.250 CB 1.153 Z: 11 8.315 1.808 0.348 0.859 0.800 0.700 CB 0.992 Z: 8 2.328 1.366 0.160 0.216 0.714 0.286 CB 1.085 Z: 6 2.207 1.301 0.705 0.512 0.600 0.600 N 0.733 Z: 7 2.533 1.569 0.540 0.418 0.833 0.500 CB 0.559 Z: 7 5.610 1.823 0.262 0.581 0.833 0.500 CB 1.105 7 residues pruned to eliminate duplicates 8 1.663 1.534 0.087 0.242 0.429 0.286 CB 1.186 ? Z: 9 2.439 1.278 0.148 0.308 0.625 0.250 CB 1.165 Z: 12 9.639 1.795 0.402 0.472 0.818 0.273 N 1.452 13 residues pruned to eliminate duplicates Z: 8 2.057 1.377 0.127 0.297 0.714 0.429 CB 0.879 Z: 8 7.771 1.871 -0.054 0.650 1.000 0.571 O 1.444 6 residues pruned to eliminate duplicates Z: 7 2.527 1.907 0.023 0.193 0.500 0.333 CB 1.525 Z: 6 2.768 1.842 0.198 0.460 0.800 0.800 CB 0.731 Z: 7 2.228 1.510 0.153 0.500 0.667 0.333 CB 0.784 Z: 6 7.313 1.891 0.401 0.709 1.000 0.800 CB 1.021 7 residues pruned to eliminate duplicates Z: 6 2.697 1.419 0.683 0.291 0.600 0.400 O 1.064 Z: 8 3.901 1.687 0.389 0.180 0.714 0.143 CB 1.296 8 1.914 1.423 0.154 0.209 0.857 0.571 CB 0.725 ? Z: 6 4.415 1.637 0.608 0.302 1.000 0.400 CB 0.935 Z: 9 6.201 1.716 0.525 0.431 0.875 0.750 CB 1.029 9 residues pruned to eliminate duplicates Z: 12 4.234 1.734 -0.074 0.343 0.727 0.364 CB 1.297 Z: 6 3.093 1.484 0.742 0.299 0.600 0.600 N 1.116 Z: 6 2.007 1.641 0.968 0.100 0.400 0.200 N 1.158 Z: 6 3.579 1.649 0.289 0.394 0.600 0.400 N 1.404 Z: 7 3.993 1.737 -0.007 0.596 1.000 0.667 CB 0.862 Z: 6 3.543 1.408 0.734 0.333 0.600 0.400 O 1.298 7 1.760 1.483 0.196 0.243 0.667 0.500 CB 0.818 ? Z: 6 2.868 1.328 0.414 0.488 0.600 0.400 CB 1.151 Z: 11 2.547 1.573 0.037 0.176 0.700 0.500 CB 1.043 8 1.158 1.187 0.276 0.071 0.571 0.286 N 0.885 ? Z: 6 2.335 1.343 0.765 0.300 0.600 0.400 CB 0.917 6 1.655 1.437 0.232 0.113 0.600 0.600 CB 1.136 ? Z: 8 4.138 1.441 0.531 0.367 0.714 0.286 CB 1.145 Z: 10 4.182 1.613 0.238 0.234 0.667 0.444 CB 1.427 Z: 8 2.907 1.189 0.319 0.409 0.857 0.571 N 0.899 Z: 7 4.161 1.544 0.933 0.334 0.667 0.500 CB 1.024 Z: 10 7.418 1.829 0.565 0.481 0.667 0.556 N 1.321 10 residues pruned to eliminate duplicates 6 1.875 1.529 -0.073 0.294 0.600 0.400 C 1.243 ? Z: 6 3.110 1.316 0.663 0.274 0.800 0.400 O 1.026 Z: 8 3.496 1.586 0.347 0.417 0.571 0.429 CB 1.180 Z: 7 2.552 1.366 0.354 0.274 0.667 0.500 O 1.091 Using tripeptides from previous cycle as seeds Z: 14 4.635 1.748 0.225 0.239 0.692 0.385 CB 1.173 12 residues pruned to eliminate duplicates Z: 6 2.918 1.320 0.814 0.321 0.800 0.400 CB 0.830 Z: 9 14.535 1.997 0.227 0.755 1.000 0.875 O 1.671 8 residues pruned to eliminate duplicates Z: 9 13.862 1.989 0.325 0.638 1.000 0.750 O 1.634 9 residues pruned to eliminate duplicates Z: 10 16.603 1.971 0.393 0.708 1.000 0.778 CB 1.668 9 residues pruned to eliminate duplicates Z: 9 17.187 1.982 0.452 0.742 1.000 1.000 O 1.701 9 residues pruned to eliminate duplicates Z: 8 7.280 1.986 0.027 0.553 0.857 0.429 O 1.494 8 residues pruned to eliminate duplicates Z: 9 7.461 1.919 0.145 0.652 0.750 0.625 CB 1.389 9 residues pruned to eliminate duplicates Z: 9 11.477 2.078 0.218 0.534 0.875 0.750 CB 1.771 9 residues pruned to eliminate duplicates Z: 10 8.750 1.863 0.313 0.587 0.778 0.667 CB 1.410 10 residues pruned to eliminate duplicates Z: 10 3.283 1.787 0.189 0.186 0.667 0.111 CB 1.126 Z: 6 2.933 1.367 0.220 0.442 0.800 0.400 O 1.043 5 residues pruned to eliminate duplicates Z: 6 3.684 1.387 0.765 0.350 0.800 0.400 CB 0.990 Z: 6 3.678 1.655 0.369 0.457 0.600 0.600 CB 1.265 Z: 10 8.698 1.618 0.663 0.637 0.889 0.444 O 1.066 10 residues pruned to eliminate duplicates Z: 10 10.466 1.820 0.403 0.484 0.889 0.111 CB 1.561 Z: 9 10.614 1.909 0.666 0.807 0.875 0.875 CB 1.032 18 residues pruned to eliminate duplicates Z: 13 15.657 1.943 0.726 0.669 0.917 0.667 CB 1.258 13 residues pruned to eliminate duplicates Z: 13 12.144 1.767 0.728 0.821 0.917 0.750 CB 0.948 13 residues pruned to eliminate duplicates Z: 12 13.777 1.985 0.538 0.719 0.909 0.727 CB 1.228 12 residues pruned to eliminate duplicates Z: 7 11.182 1.879 0.972 0.661 0.833 0.333 CB 1.274 7 residues pruned to eliminate duplicates Z: 7 7.678 1.801 0.827 0.806 0.833 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 13 18.250 1.959 0.579 0.830 0.917 0.667 CB 1.397 12 residues pruned to eliminate duplicates Z: 13 13.281 1.747 0.619 0.819 0.917 0.667 CB 1.121 13 residues pruned to eliminate duplicates Z: 9 5.065 1.677 0.435 0.374 0.875 0.375 CB 0.974 9 residues pruned to eliminate duplicates Z: 12 8.471 1.851 0.560 0.564 0.545 0.545 CB 1.523 12 residues pruned to eliminate duplicates Z: 8 7.088 1.652 0.724 0.419 0.714 0.429 N 1.433 Z: 12 7.470 1.532 0.488 0.548 0.909 0.545 CB 1.037 14 residues pruned to eliminate duplicates Z: 6 5.982 1.753 0.288 0.613 0.800 0.400 CB 1.331 6 residues pruned to eliminate duplicates Z: 11 6.117 1.628 0.673 0.362 0.700 0.400 CB 1.177 11 residues pruned to eliminate duplicates Z: 8 4.658 1.730 0.625 0.364 0.857 0.571 CB 0.846 8 residues pruned to eliminate duplicates Z: 10 4.943 1.643 0.324 0.277 0.889 0.333 CB 1.097 10 residues pruned to eliminate duplicates 6 1.949 1.337 0.219 0.280 0.800 0.600 O 0.857 ? Z: 6 6.231 1.521 0.505 0.516 1.000 0.400 O 1.198 Z: 7 6.987 1.504 0.414 0.534 1.000 1.000 CB 1.296 6 residues pruned to eliminate duplicates Z: 6 3.723 1.795 0.467 0.296 0.600 0.600 CB 1.324 6 residues pruned to eliminate duplicates Z: 7 4.961 1.812 0.280 0.406 0.667 0.500 N 1.445 Z: 6 8.422 1.687 0.977 0.531 0.800 0.800 N 1.369 Z: 10 6.395 1.517 0.537 0.587 0.667 0.556 N 1.261 6 residues pruned to eliminate duplicates Z: 6 9.332 1.790 0.803 0.687 0.800 0.800 N 1.363 6 residues pruned to eliminate duplicates Z: 10 5.457 1.606 0.663 0.308 0.667 0.333 N 1.265 10 residues pruned to eliminate duplicates Z: 7 11.041 1.801 0.773 0.616 0.833 0.500 N 1.518 10 residues pruned to eliminate duplicates Z: 9 7.445 1.794 0.336 0.595 0.875 0.500 CB 1.147 Z: 9 8.093 1.728 0.280 0.629 0.875 0.375 O 1.309 8 residues pruned to eliminate duplicates Z: 7 5.293 1.631 0.433 0.657 0.667 0.500 CB 1.199 7 residues pruned to eliminate duplicates Z: 9 7.277 1.900 0.627 0.523 0.750 0.375 CB 1.085 15 residues pruned to eliminate duplicates Z: 6 5.723 1.775 0.549 0.563 0.800 0.600 CB 1.095 6 residues pruned to eliminate duplicates Z: 6 5.714 1.728 0.830 0.399 0.600 0.200 CB 1.498 6 residues pruned to eliminate duplicates Z: 8 3.096 1.644 0.563 0.261 0.429 0.143 CB 1.396 8 residues pruned to eliminate duplicates Z: 17 6.582 1.658 0.171 0.360 0.812 0.375 CB 1.213 Z: 8 3.273 1.451 0.322 0.642 0.571 0.143 O 0.988 Z: 7 2.234 1.501 0.434 0.786 0.333 0.167 N 0.988 7 residues pruned to eliminate duplicates Z: 10 11.816 1.708 0.756 0.795 0.778 0.667 O 1.304 5 residues pruned to eliminate duplicates Z: 8 8.264 1.730 0.245 0.750 1.000 0.714 O 1.160 8 residues pruned to eliminate duplicates Z: 9 6.929 1.896 0.436 0.447 0.625 0.375 N 1.520 9 residues pruned to eliminate duplicates Z: 7 6.197 1.700 0.290 0.515 0.833 0.500 CB 1.364 7 residues pruned to eliminate duplicates Z: 7 4.426 1.625 0.136 0.595 0.833 0.167 CB 1.072 7 residues pruned to eliminate duplicates Z: 9 7.257 1.624 0.271 0.450 1.000 0.250 CB 1.308 7 residues pruned to eliminate duplicates Z: 10 10.286 1.641 0.686 0.616 0.889 0.444 O 1.250 10 residues pruned to eliminate duplicates Z: 11 3.729 1.732 0.474 0.259 0.500 0.200 CB 1.217 11 residues pruned to eliminate duplicates Z: 9 7.173 1.786 0.352 0.475 0.875 0.625 CB 1.231 Z: 8 7.077 1.692 0.604 0.738 0.857 0.571 CB 0.929 7 residues pruned to eliminate duplicates Z: 9 6.681 1.693 0.360 0.553 0.875 0.875 CB 1.113 8 residues pruned to eliminate duplicates Z: 6 3.733 1.754 -0.079 0.512 0.800 0.400 O 1.276 6 residues pruned to eliminate duplicates Z: 7 5.620 1.938 0.382 0.602 0.500 0.167 CB 1.555 7 residues pruned to eliminate duplicates Z: 8 4.964 1.467 0.507 0.433 0.857 0.000 CB 1.061 5 residues pruned to eliminate duplicates Z: 6 4.548 1.462 0.588 0.286 1.000 0.800 O 1.116 150 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 11 E: 6 F: 8 G: 6 H: 10 I: 6 J: 13 K: 7 L: 7 M: 10 N: 7 O: 15 P: 14 Q: 10 CC for partial structure against native data = 16.34 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.299, Contrast = 0.457, Connect. = 0.653 for dens.mod. cycle 1 = 0.299, Contrast = 0.533, Connect. = 0.673 for dens.mod. cycle 2 = 0.299, Contrast = 0.587, Connect. = 0.704 for dens.mod. cycle 3 = 0.299, Contrast = 0.592, Connect. = 0.710 for dens.mod. cycle 4 = 0.299, Contrast = 0.596, Connect. = 0.715 for dens.mod. cycle 5 = 0.299, Contrast = 0.599, Connect. = 0.720 for dens.mod. cycle 6 = 0.299, Contrast = 0.601, Connect. = 0.723 for dens.mod. cycle 7 = 0.299, Contrast = 0.602, Connect. = 0.725 for dens.mod. cycle 8 = 0.299, Contrast = 0.603, Connect. = 0.727 for dens.mod. cycle 9 = 0.299, Contrast = 0.603, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1050 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: 9 4.933 1.702 0.278 0.327 0.750 0.500 CB 1.292 B: 6 6.362 1.955 0.345 0.785 0.800 0.600 CB 1.053 C: 6 6.342 1.877 0.360 0.618 0.800 0.800 CB 1.243 7 residues pruned to eliminate duplicates D: 9 5.613 1.866 0.623 0.187 0.625 0.375 CB 1.525 E: 7 3.431 1.671 -0.103 0.267 0.833 0.500 CB 1.462 F: 9 10.801 1.735 0.318 0.838 1.000 0.625 CB 1.248 G: 6 9.946 2.004 0.297 0.756 1.000 0.600 CB 1.363 H: 10 7.604 1.702 0.345 0.464 0.889 0.444 CB 1.292 I: 7 3.326 1.929 -0.223 0.382 0.833 0.500 CB 1.233 J: 14 9.152 1.759 0.473 0.329 0.846 0.385 CB 1.398 K: 13 10.140 1.697 0.456 0.552 0.833 0.500 N 1.351 L: 8 4.104 1.809 0.063 0.474 0.714 0.714 CB 1.159 M: 6 6.708 1.460 0.601 0.619 1.000 0.800 CB 1.147 N: 6 3.722 1.950 -0.062 0.409 0.800 0.400 CB 1.251 6 residues pruned to eliminate duplicates O: 7 5.674 1.969 0.437 0.324 0.667 0.500 CB 1.491 P: 9 6.507 2.015 0.153 0.435 0.875 0.375 CB 1.212 Q: 9 6.532 1.753 -0.049 0.572 1.000 0.625 CB 1.293 9 residues pruned to eliminate duplicates R: 8 4.793 2.003 0.380 0.305 0.571 0.429 CB 1.425 S: 10 5.712 1.971 -0.164 0.608 0.889 0.667 CB 1.173 16 residues pruned to eliminate duplicates T: 6 7.798 1.995 0.001 0.567 1.000 0.800 CB 1.638 5 residues pruned to eliminate duplicates U: 6 2.161 1.776 0.120 0.338 0.600 0.400 CB 0.967 V: 6 5.969 1.524 0.435 0.747 1.000 0.800 CB 0.979 W: 6 2.884 1.463 0.841 0.298 0.800 0.600 CB 0.750 X: 6 4.388 1.835 0.579 0.648 0.800 0.400 CB 0.738 Y: 10 2.999 1.875 0.523 0.255 0.444 0.333 CB 1.044 10 residues pruned to eliminate duplicates Z: 7 6.379 1.700 0.508 0.614 0.667 0.667 N 1.369 Z: 6 7.583 1.713 0.410 0.814 0.800 0.800 N 1.336 7 residues pruned to eliminate duplicates Z: 9 10.506 1.709 0.568 0.795 0.875 0.750 O 1.223 8 residues pruned to eliminate duplicates Z: 9 3.691 1.515 0.046 0.292 0.875 0.500 CB 1.188 Z: 6 5.534 1.879 -0.114 0.595 1.000 0.600 CB 1.357 7 residues pruned to eliminate duplicates Z: 6 9.735 1.992 0.107 0.644 1.000 0.800 CB 1.726 Z: 6 4.650 1.538 0.336 0.767 0.800 0.600 CB 0.999 Z: 8 13.759 1.906 0.403 0.800 1.000 0.571 CB 1.496 6 1.744 1.373 0.120 0.287 0.800 0.600 O 0.805 ? Z: 10 3.815 1.626 0.250 0.252 0.667 0.333 CB 1.247 Z: 10 4.479 1.664 -0.171 0.387 1.000 0.444 CB 1.220 7 residues pruned to eliminate duplicates Z: 6 2.034 1.493 0.737 0.314 0.400 0.000 N 1.078 Z: 11 12.002 1.956 0.299 0.754 0.900 0.500 CB 1.324 Z: 6 6.217 1.724 0.256 0.615 1.000 0.400 O 1.151 Z: 9 4.329 1.783 0.478 0.389 0.625 0.375 N 1.045 Z: 13 4.983 1.762 0.233 0.324 0.583 0.167 CB 1.378 Z: 6 3.792 1.529 0.764 0.577 0.800 0.400 CB 0.730 Z: 8 4.960 1.777 0.226 0.205 0.857 0.429 CB 1.423 Z: 7 4.179 1.605 0.155 0.450 0.833 0.333 CB 1.162 Z: 7 7.301 1.561 1.018 0.670 0.667 0.667 N 1.213 Z: 12 6.195 1.891 0.432 0.304 0.727 0.364 CB 1.179 8 residues pruned to eliminate duplicates Z: 6 6.834 1.930 0.584 0.774 0.800 0.800 CB 0.981 Z: 7 4.221 1.837 0.159 0.638 0.667 0.667 CB 1.067 Z: 9 6.826 1.939 0.253 0.644 1.000 0.625 CB 0.868 16 residues pruned to eliminate duplicates Z: 14 8.201 1.799 0.455 0.357 0.846 0.462 CB 1.198 8 residues pruned to eliminate duplicates Z: 6 3.288 1.468 0.912 0.339 0.600 0.400 O 1.041 Z: 10 4.458 1.629 0.252 0.190 0.778 0.333 CB 1.359 Z: 8 6.447 1.947 0.023 0.445 0.857 0.571 CB 1.510 Z: 8 5.540 1.572 0.524 0.660 0.714 0.714 CB 1.055 Z: 8 4.156 1.479 0.725 0.272 0.714 0.429 CB 1.117 Z: 6 3.848 1.584 0.017 0.395 1.000 0.800 O 1.193 6 residues pruned to eliminate duplicates Z: 12 5.935 1.850 0.300 0.299 0.727 0.455 CB 1.280 10 residues pruned to eliminate duplicates Z: 8 4.251 1.645 0.430 0.461 0.571 0.571 CB 1.245 Z: 8 10.363 1.693 0.584 0.748 0.857 0.714 N 1.365 Z: 8 8.466 1.658 0.434 0.737 0.857 0.857 CB 1.269 8 residues pruned to eliminate duplicates Z: 9 3.789 1.758 -0.032 0.252 0.750 0.500 CB 1.396 19 residues pruned to eliminate duplicates Z: 6 5.077 1.824 -0.209 0.567 1.000 0.600 CB 1.476 Z: 6 3.378 1.657 0.209 0.475 0.800 0.800 O 0.967 Z: 9 4.404 1.752 0.128 0.273 0.750 0.625 CB 1.360 Z: 6 3.051 1.426 -0.076 0.613 1.000 0.600 CB 0.930 Z: 11 3.369 1.450 0.578 0.359 0.700 0.500 CB 0.774 Z: 9 4.199 1.315 0.566 0.760 0.875 0.625 O 0.654 Z: 6 3.305 1.541 0.275 0.472 0.800 0.600 CB 0.967 Z: 11 12.478 1.743 0.383 0.744 0.900 0.800 O 1.462 Z: 6 4.269 1.295 0.635 0.500 0.800 0.600 N 1.127 Z: 7 2.180 1.431 0.177 0.229 0.833 0.167 CB 0.870 Z: 10 4.855 1.609 0.100 0.397 0.778 0.556 CB 1.311 10 residues pruned to eliminate duplicates Z: 6 4.432 1.711 0.089 0.479 0.800 0.800 N 1.358 5 residues pruned to eliminate duplicates Z: 7 4.240 1.759 0.256 0.579 0.667 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 2.091 1.158 0.513 0.293 0.800 0.600 CB 0.842 Z: 7 5.192 1.630 0.532 0.288 0.833 0.333 CB 1.292 Z: 10 5.853 1.652 0.769 0.327 0.667 0.444 N 1.211 6 1.556 1.362 0.403 0.160 0.600 0.400 O 0.920 ? Z: 12 5.853 1.767 -0.047 0.372 0.818 0.364 O 1.470 12 residues pruned to eliminate duplicates Z: 9 7.792 1.819 0.391 0.490 0.875 0.375 CB 1.257 Z: 8 3.837 1.397 0.649 0.207 0.714 0.571 O 1.246 Z: 6 2.543 1.282 0.148 0.562 0.800 0.400 CB 0.910 Using tripeptides from previous cycle as seeds Z: 7 7.734 1.620 0.171 0.738 1.000 0.667 O 1.344 Z: 7 5.969 1.664 0.090 0.701 0.833 0.667 N 1.343 7 residues pruned to eliminate duplicates Z: 7 3.404 1.781 0.059 0.437 0.833 0.500 CB 0.943 Z: 8 4.693 1.676 0.630 0.389 0.857 0.429 CB 0.851 Z: 9 7.134 1.887 0.547 0.532 0.875 0.875 CB 0.957 8 residues pruned to eliminate duplicates Z: 6 10.030 1.869 0.646 0.688 0.800 0.600 O 1.535 6 residues pruned to eliminate duplicates Z: 8 6.711 1.589 0.645 0.507 0.714 0.429 O 1.350 7 residues pruned to eliminate duplicates Z: 6 5.437 1.507 0.534 0.788 0.800 0.600 O 1.020 6 residues pruned to eliminate duplicates Z: 10 7.419 1.595 0.484 0.493 0.778 0.222 CB 1.352 6 residues pruned to eliminate duplicates Z: 6 2.881 1.726 0.085 0.414 0.600 0.400 CB 1.255 6 residues pruned to eliminate duplicates Z: 6 4.975 1.948 -0.122 0.597 0.800 0.600 CB 1.483 6 residues pruned to eliminate duplicates Z: 6 4.240 2.021 -0.381 0.612 1.000 0.600 CB 1.364 6 residues pruned to eliminate duplicates Z: 6 3.828 1.773 0.437 0.293 0.600 0.400 CB 1.412 Z: 6 2.290 1.253 0.609 0.190 0.800 0.400 N 0.920 6 residues pruned to eliminate duplicates Z: 7 2.851 1.648 0.624 0.254 0.500 0.333 CB 1.154 7 residues pruned to eliminate duplicates Z: 11 5.478 1.805 -0.091 0.437 0.800 0.600 CB 1.409 Z: 10 14.691 1.992 0.236 0.760 1.000 0.778 CB 1.578 11 residues pruned to eliminate duplicates Z: 10 12.930 1.770 0.419 0.732 1.000 0.889 O 1.393 9 residues pruned to eliminate duplicates Z: 10 14.346 1.867 0.467 0.744 0.889 0.778 CB 1.578 10 residues pruned to eliminate duplicates Z: 11 10.462 1.921 0.529 0.434 0.800 0.500 CB 1.508 11 residues pruned to eliminate duplicates Z: 7 8.865 1.799 0.239 0.764 1.000 0.667 CB 1.285 7 residues pruned to eliminate duplicates Z: 9 9.809 1.913 0.269 0.577 1.000 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 9 9.209 1.919 0.292 0.711 0.750 0.375 CB 1.447 9 residues pruned to eliminate duplicates Z: 6 2.680 2.046 0.175 0.342 0.600 0.400 CB 0.987 6 residues pruned to eliminate duplicates Z: 6 4.492 2.095 0.084 0.420 0.600 0.400 CB 1.602 6 residues pruned to eliminate duplicates Z: 9 8.396 1.923 0.549 0.507 0.625 0.125 N 1.583 Z: 13 14.350 2.020 0.515 0.744 0.917 0.750 CB 1.187 15 residues pruned to eliminate duplicates Z: 14 14.531 1.870 0.588 0.767 0.923 0.615 CB 1.160 13 residues pruned to eliminate duplicates Z: 9 15.388 2.014 0.586 0.799 1.000 0.875 CB 1.311 9 residues pruned to eliminate duplicates Z: 12 11.828 2.056 0.385 0.727 0.909 0.636 CB 1.122 13 residues pruned to eliminate duplicates Z: 13 16.498 1.982 0.552 0.769 0.917 0.750 CB 1.331 13 residues pruned to eliminate duplicates Z: 11 20.161 2.072 0.699 0.834 1.000 0.900 CB 1.357 11 residues pruned to eliminate duplicates Z: 11 19.094 2.087 0.764 0.847 1.000 0.800 CB 1.218 11 residues pruned to eliminate duplicates Z: 11 12.860 1.943 0.652 0.828 0.900 0.800 CB 1.061 11 residues pruned to eliminate duplicates Z: 9 13.630 2.114 0.845 0.805 0.750 0.750 CB 1.262 9 residues pruned to eliminate duplicates Z: 22 13.810 1.893 0.481 0.471 0.905 0.571 CB 1.223 22 residues pruned to eliminate duplicates Z: 6 7.636 1.782 0.135 0.735 1.000 0.400 O 1.367 Z: 8 5.382 1.551 0.301 0.482 0.857 0.714 O 1.198 8 residues pruned to eliminate duplicates Z: 8 4.768 1.681 0.297 0.309 0.714 0.571 CB 1.431 8 residues pruned to eliminate duplicates Z: 6 6.192 1.784 0.688 0.483 0.800 0.600 N 1.170 Z: 7 6.241 1.843 0.367 0.626 0.667 0.500 N 1.347 6 residues pruned to eliminate duplicates Z: 8 9.543 1.769 0.467 0.612 0.857 0.429 CB 1.459 7 residues pruned to eliminate duplicates Z: 7 8.654 1.871 0.535 0.498 0.833 0.667 CB 1.479 7 residues pruned to eliminate duplicates Z: 6 8.256 2.025 0.667 0.536 0.600 0.600 O 1.760 6 residues pruned to eliminate duplicates Z: 9 5.382 1.893 -0.005 0.398 1.000 0.375 CB 1.126 Z: 9 8.058 1.826 0.310 0.517 1.000 0.375 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 7.882 1.669 0.432 0.617 0.857 0.429 N 1.302 9 residues pruned to eliminate duplicates Z: 8 6.539 1.722 0.396 0.685 0.714 0.571 CB 1.215 8 residues pruned to eliminate duplicates Z: 9 9.737 2.000 0.233 0.648 0.875 0.375 CB 1.390 9 residues pruned to eliminate duplicates Z: 10 9.218 1.898 0.280 0.549 0.889 0.444 CB 1.357 10 residues pruned to eliminate duplicates Z: 6 7.151 1.889 0.015 0.643 1.000 0.600 O 1.459 Z: 8 11.305 1.738 0.432 0.770 1.000 0.714 O 1.353 13 residues pruned to eliminate duplicates Z: 6 2.439 1.332 0.215 0.454 0.800 0.400 CB 0.883 7 residues pruned to eliminate duplicates Z: 6 2.182 1.668 -0.042 0.638 0.600 0.200 O 0.894 Z: 9 4.216 1.752 0.440 0.606 0.375 0.125 O 1.425 6 residues pruned to eliminate duplicates Z: 13 6.974 1.800 0.382 0.718 0.500 0.417 O 1.328 9 residues pruned to eliminate duplicates Z: 15 11.023 1.697 0.692 0.708 0.714 0.571 O 1.189 31 residues pruned to eliminate duplicates Z: 12 12.068 1.917 0.704 0.685 0.636 0.455 CB 1.477 12 residues pruned to eliminate duplicates Z: 7 6.500 1.985 0.589 0.414 0.667 0.333 CB 1.381 7 residues pruned to eliminate duplicates Z: 16 8.029 1.865 0.265 0.378 0.667 0.267 CB 1.501 16 residues pruned to eliminate duplicates Z: 13 13.756 1.858 0.356 0.589 0.917 0.250 CB 1.578 11 residues pruned to eliminate duplicates Z: 15 8.969 1.741 0.370 0.699 0.643 0.357 O 1.304 15 residues pruned to eliminate duplicates Z: 8 5.870 1.818 0.472 0.426 0.714 0.429 CB 1.253 8 residues pruned to eliminate duplicates Z: 9 3.407 1.702 0.053 0.294 0.750 0.250 CB 1.128 9 residues pruned to eliminate duplicates Z: 8 4.801 1.800 0.440 0.196 0.714 0.286 CB 1.408 Z: 10 5.962 1.598 0.472 0.510 0.778 0.556 O 1.076 16 residues pruned to eliminate duplicates Z: 6 10.561 2.124 0.319 0.812 1.000 1.000 CB 1.285 8 residues pruned to eliminate duplicates Z: 7 8.413 1.938 0.289 0.805 1.000 0.833 CB 1.053 7 residues pruned to eliminate duplicates Z: 10 5.255 1.879 0.155 0.555 0.889 0.556 CB 0.861 7 residues pruned to eliminate duplicates Z: 6 3.556 1.752 0.413 0.661 0.600 0.600 CB 0.922 Z: 7 7.462 1.927 0.474 0.800 0.833 0.833 CB 0.990 12 residues pruned to eliminate duplicates Z: 9 6.039 1.653 0.350 0.551 0.625 0.125 CB 1.457 5 residues pruned to eliminate duplicates Z: 11 5.296 1.636 0.223 0.606 0.800 0.500 CB 0.945 10 residues pruned to eliminate duplicates Z: 12 8.331 1.703 0.534 0.486 0.818 0.455 CB 1.192 12 residues pruned to eliminate duplicates Z: 14 5.345 1.802 0.248 0.239 0.692 0.308 CB 1.288 9 residues pruned to eliminate duplicates Z: 6 4.809 1.691 0.238 0.329 1.000 0.800 CB 1.239 6 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 8 E: 11 F: 6 G: 8 H: 7 I: 6 J: 9 K: 10 L: 11 M: 13 N: 6 O: 9 P: 14 Q: 18 CC for partial structure against native data = 14.70 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.299, Contrast = 0.498, Connect. = 0.661 for dens.mod. cycle 1 = 0.299, Contrast = 0.572, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.613, Connect. = 0.700 for dens.mod. cycle 3 = 0.299, Contrast = 0.611, Connect. = 0.708 for dens.mod. cycle 4 = 0.299, Contrast = 0.609, Connect. = 0.712 for dens.mod. cycle 5 = 0.299, Contrast = 0.607, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.606, Connect. = 0.718 for dens.mod. cycle 7 = 0.299, Contrast = 0.605, Connect. = 0.721 for dens.mod. cycle 8 = 0.299, Contrast = 0.603, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.603, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1104 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 313 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.547 2.091 0.307 0.690 0.800 0.800 CB 1.984 B: 9 4.811 1.814 0.483 0.312 0.625 0.375 CB 1.246 C: 7 6.564 2.079 -0.180 0.580 0.833 0.667 O 1.747 6 residues pruned to eliminate duplicates D: 11 6.106 1.889 0.239 0.383 0.600 0.400 CB 1.557 E: 6 7.371 1.642 0.330 0.851 1.000 1.000 CB 1.117 F: 6 11.597 2.035 0.230 0.800 1.000 1.000 CB 1.594 G: 9 4.878 1.845 -0.047 0.456 0.750 0.375 CB 1.367 H: 6 7.957 2.158 0.278 0.457 0.800 0.600 CB 1.685 6 residues pruned to eliminate duplicates I: 6 4.236 1.929 -0.089 0.570 0.600 0.600 O 1.679 6 residues pruned to eliminate duplicates J: 6 8.412 1.761 0.298 0.700 1.000 0.600 CB 1.371 K: 8 4.965 1.900 0.043 0.351 0.857 0.429 CB 1.298 L: 9 5.617 1.808 0.379 0.412 0.625 0.625 CB 1.396 9 residues pruned to eliminate duplicates M: 8 2.680 1.783 -0.162 0.321 0.857 0.429 CB 0.963 N: 6 3.640 1.895 0.383 0.296 0.600 0.600 N 1.302 O: 7 2.467 1.640 0.554 0.561 0.667 0.667 CB 0.559 P: 6 4.903 1.626 0.516 0.668 0.800 0.600 CB 0.952 6 residues pruned to eliminate duplicates Q: 10 9.236 1.924 0.383 0.357 0.889 0.333 CB 1.518 6 residues pruned to eliminate duplicates R: 17 4.277 1.522 0.431 0.184 0.625 0.312 CB 1.149 S: 10 6.451 1.706 0.279 0.657 0.778 0.444 N 1.095 T: 7 2.566 1.677 0.136 0.365 0.500 0.333 CB 1.271 U: 7 4.784 1.883 0.102 0.483 0.667 0.333 CB 1.437 6 residues pruned to eliminate duplicates V: 10 6.702 1.699 0.414 0.299 0.889 0.333 CB 1.310 W: 6 2.487 1.703 0.200 0.285 0.600 0.600 O 1.156 X: 6 4.510 1.622 0.138 0.297 1.000 0.400 CB 1.371 Y: 9 4.214 1.456 0.814 0.211 0.750 0.500 N 1.057 Z: 9 5.702 1.816 0.238 0.425 0.750 0.375 CB 1.293 9 residues pruned to eliminate duplicates Z: 10 4.508 1.770 0.260 0.575 0.778 0.556 CB 0.806 Z: 11 6.731 1.834 0.202 0.327 0.700 0.400 O 1.667 Z: 8 8.133 1.703 0.571 0.621 0.714 0.429 CB 1.435 Z: 6 2.813 1.263 0.214 0.843 1.000 1.000 CB 0.611 Z: 6 5.632 1.690 0.591 0.768 1.000 0.800 CB 0.738 Z: 13 5.728 1.554 0.465 0.341 0.667 0.417 N 1.295 Z: 7 3.339 1.662 -0.071 0.397 0.833 0.333 CB 1.181 Z: 7 4.025 1.638 0.477 0.238 0.667 0.333 N 1.380 7 residues pruned to eliminate duplicates Z: 6 6.496 1.370 1.073 0.703 0.800 0.600 CB 1.063 Z: 8 3.773 1.704 0.129 0.375 0.714 0.429 CB 1.186 8 residues pruned to eliminate duplicates Z: 9 6.407 1.406 0.593 0.636 0.750 0.500 N 1.187 6 residues pruned to eliminate duplicates Z: 7 2.842 1.775 -0.143 0.377 0.667 0.167 CB 1.304 7 residues pruned to eliminate duplicates Z: 9 3.843 1.555 0.294 0.289 0.750 0.375 O 1.140 Z: 11 15.567 2.013 0.411 0.865 1.000 0.800 CB 1.270 Z: 7 2.714 1.764 -0.325 0.549 0.667 0.667 O 1.331 Z: 8 3.312 1.666 0.364 0.345 0.714 0.571 CB 0.912 8 residues pruned to eliminate duplicates Z: 7 3.573 1.661 0.193 0.369 0.667 0.667 O 1.271 Z: 17 6.421 1.795 0.304 0.384 0.562 0.312 CB 1.379 Z: 6 2.830 1.330 0.161 0.473 0.800 0.600 CB 1.052 Z: 6 2.734 1.550 0.364 0.570 0.800 0.400 CB 0.676 Z: 7 3.323 1.488 0.545 0.248 0.667 0.333 N 1.183 Z: 6 2.321 1.666 0.030 0.299 0.800 0.200 CB 0.946 Z: 6 2.646 1.411 0.073 0.546 0.800 0.200 CB 0.934 Z: 10 8.479 1.586 0.627 0.734 0.889 0.778 CB 0.999 10 residues pruned to eliminate duplicates Z: 6 2.796 1.886 -0.167 0.303 0.600 0.600 O 1.653 Z: 6 4.139 1.464 0.630 0.284 1.000 0.400 CB 0.990 Z: 10 5.450 1.409 0.639 0.583 0.889 0.778 CB 0.817 Z: 11 4.584 1.690 0.193 0.295 0.900 0.400 CB 1.005 Z: 9 2.173 1.781 0.111 0.266 0.625 0.500 CB 0.811 Z: 11 9.410 1.612 0.594 0.431 0.900 0.600 N 1.383 Z: 7 3.903 1.556 0.481 0.665 0.833 0.667 CB 0.713 Z: 7 6.519 1.611 0.241 0.685 1.000 0.500 N 1.123 Z: 6 2.113 1.287 0.704 0.379 0.600 0.400 O 0.817 Z: 9 4.725 1.458 0.457 0.333 0.750 0.375 CB 1.258 Z: 7 2.082 1.580 0.130 0.248 0.667 0.500 CB 0.954 Z: 6 4.270 1.579 0.570 0.689 0.600 0.000 N 1.079 Z: 17 6.602 1.622 0.480 0.326 0.750 0.500 CB 1.110 9 residues pruned to eliminate duplicates Z: 11 8.356 1.641 0.611 0.779 1.000 0.600 CB 0.781 10 residues pruned to eliminate duplicates Z: 8 2.326 1.490 0.211 0.209 0.571 0.143 CB 1.203 Z: 12 16.001 1.921 0.538 0.774 1.000 0.545 CB 1.282 12 residues pruned to eliminate duplicates Z: 9 6.208 1.220 0.775 0.637 0.875 0.500 CB 1.018 Z: 10 3.037 1.656 0.497 0.189 0.556 0.333 CB 1.066 Z: 7 3.123 1.635 0.085 0.236 0.833 0.500 O 1.172 Z: 7 4.505 1.501 0.538 0.685 0.833 0.833 CB 0.807 Z: 6 3.257 1.182 0.664 0.440 0.800 0.600 CB 0.984 Z: 6 4.355 1.453 0.326 0.413 1.000 0.400 CB 1.106 6 1.141 1.290 0.264 0.100 0.600 0.400 C 0.869 ? Z: 7 3.551 1.212 0.393 0.639 0.833 0.333 CB 0.905 Z: 6 4.063 1.464 0.914 0.323 0.800 0.600 N 0.985 Z: 10 2.996 1.339 0.199 0.313 0.778 0.333 CB 0.985 Z: 7 4.753 1.143 0.680 0.746 1.000 0.667 O 0.811 Z: 9 6.900 1.714 0.179 0.462 1.000 0.500 N 1.254 9 residues pruned to eliminate duplicates Z: 6 3.455 1.631 -0.026 0.485 0.800 0.400 CB 1.234 Using tripeptides from previous cycle as seeds Z: 6 3.777 2.065 -0.093 0.302 0.800 0.600 CB 1.405 6 residues pruned to eliminate duplicates Z: 13 6.113 1.851 0.161 0.281 0.750 0.500 CB 1.401 17 residues pruned to eliminate duplicates Z: 7 4.177 1.377 0.474 0.422 0.833 0.333 O 1.094 Z: 6 4.523 1.735 0.484 0.298 0.600 0.600 CB 1.640 Z: 6 5.536 1.853 0.083 0.348 1.000 0.600 CB 1.454 Z: 7 4.747 1.469 0.310 0.464 0.833 0.333 O 1.253 Z: 6 6.272 1.814 0.834 0.500 0.600 0.400 N 1.406 6 residues pruned to eliminate duplicates Z: 8 3.213 1.473 0.641 0.370 0.571 0.286 O 1.011 8 residues pruned to eliminate duplicates Z: 11 7.723 1.614 0.760 0.406 0.700 0.400 O 1.356 19 residues pruned to eliminate duplicates Z: 7 8.077 1.725 0.741 0.363 0.833 0.167 N 1.526 Z: 6 7.224 1.665 0.724 0.690 0.800 0.800 O 1.182 5 residues pruned to eliminate duplicates Z: 6 9.786 1.763 0.419 0.727 1.000 0.800 N 1.427 7 residues pruned to eliminate duplicates Z: 6 2.803 1.232 0.350 0.446 0.800 0.400 CB 0.995 Z: 6 2.196 1.511 0.129 0.268 0.600 0.400 N 1.249 6 residues pruned to eliminate duplicates Z: 12 3.493 1.697 0.068 0.256 0.727 0.273 CB 1.056 15 residues pruned to eliminate duplicates 6 1.782 1.282 0.341 0.317 0.800 0.400 CB 0.709 ? 6 1.538 1.194 0.352 0.376 0.800 0.400 CB 0.608 ? Z: 6 11.334 1.700 0.800 0.830 1.000 0.400 N 1.245 6 residues pruned to eliminate duplicates Z: 6 2.741 1.573 0.277 0.237 0.600 0.200 O 1.380 6 residues pruned to eliminate duplicates 6 1.264 1.150 0.403 0.547 0.600 0.200 O 0.558 ? Z: 6 2.182 1.526 0.528 0.165 0.800 0.600 CB 0.786 Z: 6 4.364 1.553 0.643 0.536 0.600 0.600 CB 1.230 Z: 7 4.830 1.481 0.488 0.534 0.667 0.500 O 1.298 6 residues pruned to eliminate duplicates Z: 6 3.793 1.426 0.520 0.288 0.800 0.400 CA 1.241 6 residues pruned to eliminate duplicates Z: 10 7.295 1.703 0.704 0.476 0.778 0.778 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 3.536 1.509 0.564 0.446 0.500 0.333 CB 1.293 Z: 6 7.025 1.423 0.639 0.760 1.000 0.600 O 1.070 7 residues pruned to eliminate duplicates Z: 6 8.068 1.555 0.759 0.686 0.800 0.400 O 1.390 6 residues pruned to eliminate duplicates Z: 7 4.054 1.337 0.245 0.554 1.000 0.833 O 0.943 3 residues pruned to eliminate duplicates Z: 8 6.726 1.403 0.717 0.555 0.857 0.429 O 1.167 7 residues pruned to eliminate duplicates Z: 10 11.326 1.714 0.517 0.731 0.889 0.556 CB 1.327 7 residues pruned to eliminate duplicates Z: 10 13.873 1.732 0.524 0.746 1.000 0.778 CB 1.406 9 residues pruned to eliminate duplicates Z: 10 13.837 1.748 0.530 0.715 1.000 0.889 N 1.420 10 residues pruned to eliminate duplicates Z: 9 11.234 1.811 0.227 0.854 1.000 0.625 O 1.321 9 residues pruned to eliminate duplicates Z: 7 13.447 2.122 0.361 0.660 1.000 1.000 CB 1.638 7 residues pruned to eliminate duplicates Z: 11 8.889 1.928 0.224 0.512 0.800 0.600 CB 1.471 11 residues pruned to eliminate duplicates Z: 11 6.439 1.941 0.205 0.516 0.700 0.600 CB 1.223 11 residues pruned to eliminate duplicates Z: 13 6.802 1.751 0.066 0.477 0.833 0.417 CB 1.292 13 residues pruned to eliminate duplicates Z: 10 8.025 1.767 0.328 0.646 0.778 0.667 N 1.279 10 residues pruned to eliminate duplicates Z: 8 3.379 1.543 0.709 0.199 0.714 0.429 CB 0.969 Z: 11 12.277 1.946 0.518 0.840 0.900 0.800 CB 1.090 11 residues pruned to eliminate duplicates Z: 11 9.574 1.896 0.531 0.550 0.800 0.200 CB 1.242 11 residues pruned to eliminate duplicates Z: 11 15.759 2.031 0.497 0.735 1.000 0.400 CB 1.327 11 residues pruned to eliminate duplicates Z: 10 13.727 2.054 0.425 0.764 1.000 0.778 CB 1.237 10 residues pruned to eliminate duplicates Z: 12 16.874 1.976 0.426 0.785 1.000 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 13 12.316 1.724 0.629 0.817 0.917 0.917 CB 1.049 13 residues pruned to eliminate duplicates Z: 12 10.649 1.817 0.662 0.502 0.909 0.636 CB 1.166 12 residues pruned to eliminate duplicates Z: 12 9.982 1.870 0.687 0.444 0.727 0.364 O 1.389 12 residues pruned to eliminate duplicates Z: 10 11.603 2.014 0.459 0.530 0.889 0.333 CB 1.437 10 residues pruned to eliminate duplicates Z: 10 12.691 2.053 0.574 0.633 0.778 0.667 CB 1.486 10 residues pruned to eliminate duplicates Z: 6 3.946 1.369 0.275 0.751 1.000 0.600 O 0.808 Z: 6 4.448 1.584 0.174 0.559 0.800 0.000 O 1.262 7 residues pruned to eliminate duplicates Z: 10 6.303 1.772 -0.110 0.566 1.000 0.778 CB 1.249 Z: 9 6.494 1.621 0.309 0.544 0.750 0.375 CB 1.382 9 residues pruned to eliminate duplicates Z: 7 5.194 1.794 0.347 0.745 0.833 0.833 CB 0.846 Z: 7 6.204 1.826 0.193 0.744 0.833 0.500 CB 1.122 7 residues pruned to eliminate duplicates Z: 7 5.163 1.557 0.094 0.699 1.000 0.667 CB 1.032 7 residues pruned to eliminate duplicates Z: 6 9.600 1.969 0.277 0.598 1.000 0.200 CB 1.555 6 residues pruned to eliminate duplicates Z: 8 5.950 1.762 0.651 0.607 0.571 0.143 CB 1.223 Z: 8 5.144 1.696 0.474 0.397 0.714 0.143 N 1.215 8 residues pruned to eliminate duplicates Z: 15 12.572 1.677 0.707 0.677 0.857 0.286 CB 1.163 8 residues pruned to eliminate duplicates Z: 10 8.944 1.529 0.512 0.766 0.889 0.444 CB 1.146 10 residues pruned to eliminate duplicates Z: 13 7.106 1.825 0.637 0.321 0.583 0.250 CB 1.434 13 residues pruned to eliminate duplicates Z: 12 11.538 1.872 0.348 0.658 0.909 0.545 CB 1.310 12 residues pruned to eliminate duplicates Z: 14 7.745 1.649 0.581 0.526 0.692 0.231 CB 1.160 14 residues pruned to eliminate duplicates Z: 14 6.177 1.675 0.491 0.498 0.846 0.385 CB 0.812 14 residues pruned to eliminate duplicates Z: 6 4.501 1.690 0.317 0.503 0.800 0.600 CB 1.127 Z: 6 5.997 1.897 0.314 0.806 1.000 1.000 CB 0.824 5 residues pruned to eliminate duplicates Z: 6 3.737 1.731 0.320 0.777 1.000 1.000 CB 0.573 6 residues pruned to eliminate duplicates Z: 16 8.122 1.619 0.252 0.387 0.867 0.267 CB 1.346 6 residues pruned to eliminate duplicates Z: 6 3.140 1.227 0.332 0.551 1.000 0.200 CA 0.818 6 residues pruned to eliminate duplicates Z: 6 2.715 1.572 0.110 0.502 0.600 0.400 N 1.157 6 residues pruned to eliminate duplicates Z: 10 4.709 1.773 0.387 0.226 0.667 0.222 CB 1.319 140 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 7 F: 7 G: 12 H: 6 I: 11 J: 10 K: 11 L: 7 M: 14 N: 13 O: 16 CC for partial structure against native data = 13.90 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.299, Contrast = 0.512, Connect. = 0.660 for dens.mod. cycle 1 = 0.299, Contrast = 0.585, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.624, Connect. = 0.699 for dens.mod. cycle 3 = 0.299, Contrast = 0.618, Connect. = 0.705 for dens.mod. cycle 4 = 0.299, Contrast = 0.615, Connect. = 0.710 for dens.mod. cycle 5 = 0.299, Contrast = 0.612, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.610, Connect. = 0.718 for dens.mod. cycle 7 = 0.299, Contrast = 0.609, Connect. = 0.721 for dens.mod. cycle 8 = 0.299, Contrast = 0.607, Connect. = 0.722 for dens.mod. cycle 9 = 0.299, Contrast = 0.606, Connect. = 0.724 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 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.771 1.808 -0.062 0.429 0.800 0.600 CB 1.338 B: 6 4.004 1.470 0.549 0.289 0.800 0.600 O 1.246 C: 7 12.709 2.130 0.256 0.738 1.000 0.833 N 1.567 D: 14 7.592 1.584 0.620 0.483 0.769 0.692 N 1.086 E: 7 6.522 1.995 0.358 0.472 0.667 0.500 O 1.517 F: 9 6.044 1.753 0.073 0.511 0.875 0.500 CB 1.284 G: 9 8.413 1.868 0.447 0.705 0.750 0.625 CB 1.217 9 residues pruned to eliminate duplicates H: 10 4.731 1.564 0.610 0.394 0.556 0.333 N 1.262 I: 9 6.260 1.743 0.079 0.435 0.875 0.500 O 1.437 8 residues pruned to eliminate duplicates J: 7 3.945 1.605 0.449 0.544 0.500 0.333 O 1.326 K: 11 7.799 1.739 0.193 0.478 0.900 0.700 CB 1.351 13 residues pruned to eliminate duplicates L: 10 8.396 1.856 0.215 0.841 1.000 0.778 CB 0.925 M: 13 5.684 1.755 0.315 0.378 0.583 0.250 CB 1.387 N: 7 4.020 1.645 0.391 0.247 0.667 0.500 N 1.440 O: 10 3.665 1.906 -0.187 0.257 0.778 0.333 CB 1.340 P: 8 8.055 1.795 0.215 0.429 1.000 0.714 CB 1.502 9 residues pruned to eliminate duplicates Q: 8 7.011 1.919 -0.056 0.428 1.000 0.714 N 1.576 9 residues pruned to eliminate duplicates R: 6 6.407 1.621 0.869 0.773 1.000 0.800 CB 0.743 S: 7 5.574 1.659 0.083 0.594 1.000 0.500 N 1.157 6 residues pruned to eliminate duplicates T: 6 6.117 1.556 0.761 0.458 0.800 0.600 O 1.303 U: 7 3.725 1.273 0.445 0.533 0.833 0.500 CB 0.961 V: 8 12.644 1.987 0.759 0.617 0.857 0.429 CB 1.428 W: 7 11.913 1.705 0.769 0.609 1.000 0.500 CB 1.453 X: 6 9.270 1.713 1.205 0.455 0.800 0.400 N 1.436 Y: 8 3.980 1.566 0.710 0.391 0.714 0.429 CB 0.883 Z: 7 3.060 1.547 0.336 0.302 0.667 0.333 CB 1.130 Z: 7 3.050 1.913 -0.171 0.243 0.833 0.333 CB 1.268 Z: 6 6.459 1.975 0.705 0.719 0.800 0.800 CB 0.880 Z: 8 7.061 2.096 -0.107 0.821 0.857 0.429 CB 1.258 Z: 7 4.532 1.812 -0.144 0.370 1.000 0.667 O 1.370 Z: 6 3.719 1.584 1.002 0.453 0.800 0.600 CB 0.688 Z: 7 4.999 1.359 0.697 0.428 0.833 0.167 O 1.145 Z: 7 6.623 1.847 0.297 0.575 0.833 0.333 CB 1.261 7 residues pruned to eliminate duplicates Z: 11 12.340 1.907 0.118 0.756 1.000 0.600 O 1.457 15 residues pruned to eliminate duplicates Z: 7 2.255 1.489 0.048 0.390 0.667 0.500 N 0.994 Z: 6 6.083 1.672 0.193 0.569 1.000 0.400 N 1.275 Z: 7 5.624 1.533 0.693 0.619 0.667 0.667 O 1.186 Z: 10 3.011 1.879 -0.305 0.366 0.778 0.444 CB 1.141 8 residues pruned to eliminate duplicates Z: 11 4.814 1.871 0.071 0.126 0.900 0.300 CB 1.350 10 residues pruned to eliminate duplicates Z: 12 4.887 1.821 0.630 0.394 0.636 0.545 CB 0.873 Z: 8 3.421 1.524 0.742 0.195 0.571 0.143 CB 1.225 3 residues pruned to eliminate duplicates Z: 7 6.520 1.439 0.617 0.687 0.833 0.667 CB 1.157 Z: 7 5.795 1.828 0.297 0.286 0.833 0.333 O 1.524 7 residues pruned to eliminate duplicates Z: 11 3.882 1.450 0.279 0.282 0.700 0.400 O 1.209 Z: 8 3.285 1.490 0.560 0.263 0.571 0.286 CB 1.224 Z: 6 4.692 1.443 0.210 0.473 1.000 0.400 CB 1.235 Z: 7 3.228 1.459 0.268 0.314 0.667 0.500 CB 1.312 Z: 8 2.184 1.352 0.115 0.277 0.714 0.286 CB 0.987 Z: 6 3.482 1.900 0.141 0.206 0.800 0.400 O 1.272 Z: 6 4.220 1.499 0.210 0.781 1.000 1.000 CB 0.812 Z: 13 4.554 1.509 0.286 0.325 0.667 0.417 N 1.232 5 residues pruned to eliminate duplicates Z: 8 5.261 1.603 1.006 0.282 0.714 0.429 CB 1.106 8 residues pruned to eliminate duplicates Z: 6 5.068 1.638 0.668 0.457 0.600 0.600 N 1.445 Z: 8 4.666 1.800 0.001 0.443 0.857 0.571 O 1.210 8 residues pruned to eliminate duplicates Z: 15 3.949 1.668 0.205 0.238 0.643 0.286 CB 1.106 Z: 9 5.151 1.682 0.347 0.380 0.750 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 6 6.858 1.615 0.747 0.489 1.000 0.800 CB 1.099 Z: 7 4.958 1.447 0.163 0.434 1.000 0.333 N 1.287 Z: 9 3.622 1.836 0.099 0.187 0.625 0.500 O 1.477 Z: 7 3.088 1.096 0.324 0.809 1.000 0.833 CB 0.663 Z: 7 4.147 1.493 0.263 0.504 0.833 0.333 CB 1.073 Z: 6 5.944 1.982 0.415 0.579 1.000 0.600 CB 0.879 Z: 7 8.317 1.699 0.344 0.633 0.833 0.667 CB 1.574 7 residues pruned to eliminate duplicates Z: 7 3.630 1.584 0.022 0.430 0.833 0.333 N 1.181 Z: 6 2.490 1.189 0.085 0.451 1.000 0.600 CB 0.908 Z: 9 5.075 1.822 0.130 0.596 0.750 0.625 CB 1.060 9 residues pruned to eliminate duplicates Z: 7 3.962 1.561 0.530 0.385 0.667 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 7 2.064 1.499 0.611 0.083 0.500 0.167 N 1.196 Z: 6 2.882 1.635 0.316 0.281 0.600 0.400 N 1.278 Z: 8 11.241 1.954 0.379 0.666 1.000 0.714 CB 1.353 9 residues pruned to eliminate duplicates Z: 6 3.881 1.628 -0.073 0.827 0.800 0.800 O 1.084 Z: 16 4.601 1.818 0.199 0.198 0.667 0.200 CB 1.172 Z: 8 4.744 1.641 0.590 0.685 0.571 0.429 CB 1.015 6 0.382 1.206 0.602 0.321 0.400 0.400 CB 0.270 ? Using tripeptides from previous cycle as seeds Z: 10 5.505 1.599 0.396 0.387 0.778 0.222 O 1.192 Z: 7 13.257 1.803 0.570 0.855 1.000 0.833 CB 1.411 10 residues pruned to eliminate duplicates Z: 7 10.118 1.798 0.549 0.803 0.833 0.500 CB 1.366 7 residues pruned to eliminate duplicates Z: 6 3.119 1.890 -0.296 0.415 0.800 0.200 CB 1.432 Z: 6 3.734 1.735 0.288 0.444 0.800 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 7 4.688 2.012 0.156 0.436 0.667 0.333 CB 1.320 8 residues pruned to eliminate duplicates Z: 7 4.532 1.369 0.282 0.766 1.000 0.667 CB 0.833 Z: 6 6.818 2.055 0.458 0.338 0.800 0.400 CB 1.519 5 residues pruned to eliminate duplicates Z: 6 4.130 1.453 0.276 0.640 0.800 0.600 O 1.093 Z: 6 6.550 1.760 0.289 0.528 0.800 0.200 N 1.571 5 residues pruned to eliminate duplicates Z: 7 6.251 1.526 0.354 0.573 1.000 0.167 N 1.151 7 residues pruned to eliminate duplicates Z: 8 8.495 1.757 0.235 0.465 1.000 0.286 O 1.533 7 residues pruned to eliminate duplicates Z: 7 5.704 1.680 0.501 0.470 0.667 0.333 N 1.428 7 residues pruned to eliminate duplicates Z: 8 4.654 1.760 0.222 0.526 0.571 0.429 CB 1.395 8 residues pruned to eliminate duplicates Z: 8 5.936 1.766 0.367 0.567 0.714 0.143 CB 1.220 8 residues pruned to eliminate duplicates 6 1.871 1.544 0.350 0.146 0.600 0.000 CB 1.036 ? Z: 8 2.651 1.708 -0.049 0.256 0.714 0.143 CB 1.142 6 residues pruned to eliminate duplicates Z: 7 2.948 1.653 -0.042 0.379 0.833 0.167 CB 1.038 7 residues pruned to eliminate duplicates Z: 10 5.048 1.802 -0.033 0.334 0.778 0.444 CB 1.488 10 residues pruned to eliminate duplicates Z: 12 5.240 1.709 0.178 0.312 0.727 0.364 CB 1.330 12 residues pruned to eliminate duplicates Z: 8 2.425 1.446 0.371 0.338 0.571 0.429 CB 0.965 Z: 9 6.472 1.357 0.596 0.695 0.875 0.625 CB 1.011 Z: 6 6.611 1.286 0.700 0.722 1.000 0.600 CB 1.107 6 residues pruned to eliminate duplicates 6 1.590 1.287 0.840 0.354 0.600 0.200 CB 0.586 ? Z: 8 4.646 1.537 0.357 0.494 0.714 0.429 N 1.186 Z: 7 5.071 1.387 0.534 0.443 1.000 0.667 O 1.032 8 residues pruned to eliminate duplicates Z: 11 13.173 1.830 0.350 0.719 1.000 0.500 O 1.383 11 residues pruned to eliminate duplicates Z: 12 12.095 1.827 0.162 0.766 1.000 0.727 O 1.358 11 residues pruned to eliminate duplicates Z: 11 14.871 1.870 0.333 0.811 1.000 1.000 O 1.440 10 residues pruned to eliminate duplicates Z: 10 18.546 2.014 0.436 0.789 1.000 0.889 O 1.658 12 residues pruned to eliminate duplicates Z: 8 23.766 2.179 0.771 0.810 1.000 0.857 CB 1.777 8 residues pruned to eliminate duplicates Z: 9 13.318 2.017 0.150 0.798 1.000 0.750 O 1.563 9 residues pruned to eliminate duplicates Z: 6 2.785 1.761 -0.025 0.430 0.800 0.600 CB 0.975 6 residues pruned to eliminate duplicates Z: 9 13.603 2.009 0.524 0.669 0.875 0.625 O 1.535 9 residues pruned to eliminate duplicates Z: 8 4.186 1.916 0.360 0.482 0.429 0.143 N 1.443 Z: 13 10.385 1.907 0.397 0.744 0.833 0.500 CB 1.085 8 residues pruned to eliminate duplicates Z: 12 11.902 1.810 0.534 0.814 1.000 0.545 CB 0.984 32 residues pruned to eliminate duplicates Z: 10 11.308 1.869 0.592 0.746 1.000 0.778 CB 1.016 9 residues pruned to eliminate duplicates Z: 9 10.420 1.962 0.772 0.697 0.875 0.750 CB 1.013 9 residues pruned to eliminate duplicates Z: 10 13.128 2.019 0.748 0.617 0.778 0.222 CB 1.427 20 residues pruned to eliminate duplicates Z: 9 14.218 2.193 1.021 0.735 0.875 0.500 CB 1.049 9 residues pruned to eliminate duplicates Z: 8 7.081 2.082 0.932 0.802 0.714 0.429 CB 0.716 8 residues pruned to eliminate duplicates Z: 11 11.340 2.010 0.870 0.630 0.700 0.500 CB 1.207 11 residues pruned to eliminate duplicates Z: 6 6.751 1.628 0.194 0.802 1.000 1.000 CB 1.193 7 residues pruned to eliminate duplicates Z: 8 5.407 1.540 0.351 0.553 0.857 0.571 CB 1.089 8 residues pruned to eliminate duplicates 7 1.828 1.410 0.028 0.544 0.833 0.167 CB 0.592 ? Z: 9 6.162 1.816 0.304 0.253 0.875 0.375 CB 1.397 Z: 6 9.078 2.147 0.312 0.724 1.000 0.800 CB 1.176 8 residues pruned to eliminate duplicates Z: 10 4.994 1.600 0.686 0.626 0.667 0.444 CB 0.822 10 residues pruned to eliminate duplicates Z: 7 4.746 2.105 0.270 0.374 0.833 0.333 CB 0.996 7 residues pruned to eliminate duplicates Z: 6 7.892 2.121 0.472 0.548 0.600 0.400 O 1.799 6 residues pruned to eliminate duplicates Z: 8 4.511 1.722 0.385 0.551 0.571 0.143 CB 1.191 6 1.545 1.061 0.477 0.451 0.600 0.200 CB 0.773 ? Z: 6 3.858 1.492 0.158 0.458 1.000 0.800 N 1.042 Z: 7 5.214 1.430 0.649 0.576 0.833 0.667 CB 1.007 Z: 7 5.290 1.446 0.545 0.567 0.833 0.667 CB 1.087 7 residues pruned to eliminate duplicates Z: 9 9.672 1.475 0.729 0.637 1.000 0.625 CB 1.179 7 residues pruned to eliminate duplicates Z: 11 12.668 1.739 1.029 0.495 0.800 0.400 CB 1.425 Z: 6 4.187 1.510 0.628 0.590 0.600 0.600 CB 1.165 Z: 10 4.028 1.714 0.288 0.621 0.667 0.333 CB 0.814 6 residues pruned to eliminate duplicates Z: 8 4.072 1.655 0.047 0.460 0.714 0.143 CB 1.296 9 residues pruned to eliminate duplicates Z: 6 10.428 1.798 0.311 0.868 1.000 0.800 O 1.446 5 residues pruned to eliminate duplicates Z: 7 7.384 1.813 0.162 0.606 1.000 0.333 CB 1.292 6 residues pruned to eliminate duplicates Z: 11 7.054 1.478 0.551 0.506 0.900 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 9 6.154 1.888 0.602 0.380 0.500 0.125 O 1.634 9 residues pruned to eliminate duplicates Z: 6 6.713 1.854 0.399 0.540 1.000 0.400 CB 1.112 6 residues pruned to eliminate duplicates Z: 8 3.343 1.500 0.396 0.571 0.571 0.143 CB 0.986 6 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 7 D: 7 E: 7 F: 7 G: 7 H: 8 I: 11 J: 9 K: 10 L: 13 M: 6 N: 14 CC for partial structure against native data = 11.58 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.299, Contrast = 0.496, Connect. = 0.650 for dens.mod. cycle 1 = 0.299, Contrast = 0.584, Connect. = 0.665 for dens.mod. cycle 2 = 0.299, Contrast = 0.618, Connect. = 0.697 for dens.mod. cycle 3 = 0.299, Contrast = 0.612, Connect. = 0.704 for dens.mod. cycle 4 = 0.299, Contrast = 0.609, Connect. = 0.709 for dens.mod. cycle 5 = 0.299, Contrast = 0.606, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.605, Connect. = 0.715 for dens.mod. cycle 7 = 0.299, Contrast = 0.603, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.603, Connect. = 0.720 for dens.mod. cycle 9 = 0.299, Contrast = 0.601, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1078 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 8.252 2.094 0.063 0.725 0.833 0.667 CB 1.482 B: 6 15.727 2.284 0.311 0.869 1.000 1.000 N 1.716 7 residues pruned to eliminate duplicates C: 6 3.401 1.494 0.522 0.300 0.600 0.600 N 1.394 D: 6 3.302 1.961 0.163 0.184 0.600 0.200 O 1.578 E: 6 4.081 2.072 -0.085 0.506 0.800 0.600 O 1.195 5 residues pruned to eliminate duplicates F: 9 6.629 1.879 0.030 0.426 0.875 0.500 CB 1.494 G: 7 4.725 1.579 0.268 0.411 0.833 0.667 N 1.269 H: 9 8.959 1.999 0.244 0.651 0.750 0.625 O 1.475 8 residues pruned to eliminate duplicates I: 6 8.924 1.992 0.352 0.435 1.000 0.800 CB 1.584 J: 7 4.635 1.577 0.548 0.342 0.833 0.500 CB 1.104 K: 7 4.284 2.227 -0.199 0.437 1.000 0.667 CB 1.046 L: 7 4.118 2.199 0.012 0.445 0.667 0.667 CB 1.200 6 residues pruned to eliminate duplicates M: 13 8.510 1.797 0.023 0.545 0.917 0.417 CB 1.395 N: 8 8.733 1.759 0.662 0.558 0.857 0.286 CB 1.245 O: 8 5.459 1.898 0.141 0.486 0.857 0.429 CB 1.128 P: 10 4.809 1.746 0.356 0.305 0.667 0.333 CB 1.261 10 residues pruned to eliminate duplicates Q: 14 6.694 1.658 0.300 0.428 0.769 0.385 CB 1.207 14 residues pruned to eliminate duplicates R: 6 6.714 1.901 0.269 0.777 1.000 0.800 CB 0.975 6 residues pruned to eliminate duplicates S: 8 6.620 1.658 0.195 0.620 0.857 0.571 CB 1.315 T: 7 12.149 2.004 0.578 0.682 0.833 0.500 CB 1.592 U: 8 9.108 1.969 0.178 0.762 0.857 0.714 CB 1.372 7 residues pruned to eliminate duplicates V: 8 9.048 2.100 0.369 0.437 0.857 0.429 CB 1.481 W: 9 10.919 2.025 0.127 0.585 0.875 0.625 CB 1.782 13 residues pruned to eliminate duplicates X: 7 9.462 1.854 0.818 0.487 0.833 0.500 CB 1.393 7 residues pruned to eliminate duplicates Y: 8 2.280 1.561 0.598 0.094 0.571 0.143 CB 1.018 Z: 8 3.552 1.665 0.253 0.407 0.714 0.286 CB 0.994 Z: 8 8.087 1.797 0.313 0.564 0.857 0.286 N 1.421 Z: 6 3.660 1.838 0.148 0.438 0.600 0.600 CB 1.379 Z: 8 6.549 1.865 0.474 0.542 0.714 0.429 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 6.239 1.709 0.256 0.374 1.000 0.600 O 1.488 Z: 7 3.355 1.504 0.530 0.488 0.833 0.500 CB 0.723 Z: 7 3.084 1.653 0.385 0.375 0.500 0.333 CB 1.256 Z: 6 4.869 1.647 0.374 0.610 0.600 0.600 CA 1.445 Z: 7 2.252 1.655 0.247 0.512 0.667 0.667 CB 0.660 Z: 6 6.805 1.880 0.530 0.432 0.800 0.400 CB 1.419 6 residues pruned to eliminate duplicates Z: 8 6.548 1.755 0.528 0.731 1.000 0.571 CB 0.750 Z: 10 2.010 1.650 0.230 0.143 0.444 0.333 CB 1.156 Z: 7 8.186 1.737 0.582 0.715 0.833 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 3.854 1.589 0.340 0.296 0.667 0.333 CB 1.394 Z: 8 5.518 1.636 0.371 0.485 0.714 0.714 O 1.323 Z: 8 2.312 1.775 -0.035 0.203 0.571 0.286 CB 1.270 Z: 7 3.970 1.857 0.313 0.440 1.000 0.333 CB 0.707 Z: 7 6.742 1.632 0.278 0.586 0.833 0.667 N 1.458 Z: 6 2.446 1.271 0.517 0.634 0.600 0.400 CB 0.833 Z: 6 2.801 1.886 -0.132 0.441 0.800 0.200 CB 1.016 Z: 6 2.315 1.643 0.743 0.167 0.600 0.400 CB 0.903 Z: 20 8.330 1.733 0.409 0.324 0.737 0.263 CB 1.290 8 residues pruned to eliminate duplicates Z: 9 3.528 1.445 0.245 0.667 0.750 0.625 CB 0.793 Z: 7 9.514 1.787 0.302 0.788 1.000 0.833 N 1.296 7 residues pruned to eliminate duplicates Z: 10 6.136 1.797 0.529 0.339 0.667 0.333 N 1.331 Z: 8 5.009 1.294 0.584 0.789 0.857 0.714 CB 0.836 Z: 9 3.892 1.807 1.046 0.212 0.500 0.250 CB 1.045 Z: 7 2.874 1.338 0.542 0.377 0.667 0.500 CB 0.972 Z: 9 2.060 1.711 0.396 0.172 0.375 0.250 O 1.210 Z: 6 5.051 1.561 0.515 0.567 0.800 0.200 CB 1.119 Z: 9 5.439 1.670 0.416 0.282 0.750 0.500 CB 1.387 Z: 6 2.302 1.522 0.232 0.283 0.600 0.600 CB 1.169 Z: 7 6.765 1.364 0.781 0.656 0.833 0.500 O 1.180 Z: 8 4.949 1.622 0.313 0.277 0.857 0.571 CB 1.320 6 residues pruned to eliminate duplicates 7 1.447 1.270 0.198 0.245 0.833 0.500 CB 0.626 ? Z: 6 12.743 2.050 0.677 0.873 1.000 1.000 CB 1.207 8 residues pruned to eliminate duplicates Z: 8 3.446 1.574 0.379 0.251 0.571 0.429 O 1.399 7 1.810 1.621 -0.082 0.083 0.667 0.167 CB 1.277 ? Z: 11 5.178 1.896 0.109 0.305 0.700 0.300 CB 1.381 Z: 11 6.791 1.704 0.176 0.429 0.800 0.700 N 1.441 11 residues pruned to eliminate duplicates Z: 8 4.853 1.720 0.654 0.343 0.571 0.286 CB 1.339 Z: 8 2.914 1.459 0.131 0.328 0.714 0.286 O 1.128 Z: 6 7.508 1.754 0.450 0.413 1.000 0.600 CB 1.445 6 residues pruned to eliminate duplicates Z: 7 4.156 1.433 0.589 0.453 0.667 0.167 O 1.173 Z: 10 6.255 1.497 0.512 0.399 0.889 0.556 CB 1.153 8 residues pruned to eliminate duplicates 6 1.352 1.435 -0.141 0.289 0.600 0.400 CB 1.037 ? Z: 7 7.866 1.652 0.071 0.700 1.000 0.500 O 1.512 7 residues pruned to eliminate duplicates Z: 8 3.552 1.552 0.324 0.206 0.714 0.429 CB 1.296 7 residues pruned to eliminate duplicates Z: 9 4.583 1.560 0.521 0.498 0.750 0.500 CB 0.912 Z: 14 6.545 1.663 0.186 0.358 0.923 0.462 CB 1.162 Z: 13 5.566 1.678 0.071 0.284 0.833 0.583 CB 1.369 13 residues pruned to eliminate duplicates Z: 6 2.586 1.648 0.047 0.395 1.000 0.200 CB 0.749 Z: 8 9.338 1.854 0.270 0.701 0.857 0.714 CB 1.455 Z: 15 5.321 1.535 0.246 0.306 0.786 0.357 N 1.174 Z: 7 2.153 1.550 0.349 0.246 0.500 0.500 N 1.127 7 1.638 1.451 0.126 0.366 0.500 0.333 N 0.945 ? Z: 6 2.412 1.714 0.259 0.324 0.600 0.400 CB 1.011 Using tripeptides from previous cycle as seeds Z: 10 4.176 1.568 0.681 0.297 0.556 0.111 O 1.192 Z: 6 3.371 1.869 0.253 0.217 0.600 0.400 CB 1.497 6 residues pruned to eliminate duplicates Z: 11 12.123 1.935 0.314 0.502 0.900 0.700 CB 1.673 21 residues pruned to eliminate duplicates Z: 6 3.864 1.480 0.421 0.346 0.800 0.800 O 1.215 6 residues pruned to eliminate duplicates Z: 10 11.083 1.849 0.356 0.558 0.889 0.778 CB 1.567 8 residues pruned to eliminate duplicates Z: 6 14.646 2.051 0.715 0.755 1.000 0.600 CB 1.484 Z: 6 8.232 2.033 0.624 0.735 0.600 0.200 CB 1.505 6 residues pruned to eliminate duplicates Z: 11 4.806 1.655 0.882 0.168 0.500 0.200 N 1.461 11 residues pruned to eliminate duplicates Z: 7 7.419 1.851 0.477 0.608 0.833 0.667 CB 1.200 7 residues pruned to eliminate duplicates Z: 8 8.557 1.716 1.152 0.616 0.714 0.571 CB 1.099 8 residues pruned to eliminate duplicates Z: 8 3.254 1.441 0.142 0.420 0.714 0.429 CB 1.137 Z: 9 3.931 1.425 0.340 0.284 0.750 0.625 O 1.237 Z: 7 4.029 1.540 0.458 0.489 0.667 0.500 N 1.112 7 residues pruned to eliminate duplicates 6 1.741 1.810 0.405 0.274 0.400 0.200 CB 0.989 ? Z: 7 2.147 1.561 0.363 0.290 0.500 0.167 CB 1.043 7 residues pruned to eliminate duplicates Z: 6 9.179 2.055 0.087 0.594 1.000 0.400 O 1.681 5 residues pruned to eliminate duplicates Z: 8 10.789 1.932 0.339 0.693 0.857 0.857 O 1.542 8 residues pruned to eliminate duplicates Z: 11 9.974 1.839 0.695 0.391 0.700 0.400 O 1.623 8 residues pruned to eliminate duplicates Z: 7 9.434 1.976 0.668 0.543 0.667 0.333 CB 1.681 7 residues pruned to eliminate duplicates Z: 9 6.247 1.804 0.485 0.537 0.625 0.125 CB 1.272 9 residues pruned to eliminate duplicates Z: 12 6.576 1.647 0.092 0.425 0.909 0.364 CB 1.311 7 residues pruned to eliminate duplicates Z: 7 2.683 1.306 0.480 0.246 0.833 0.000 CB 0.912 7 residues pruned to eliminate duplicates Z: 6 5.029 1.864 0.273 0.297 0.800 0.200 CB 1.488 6 residues pruned to eliminate duplicates Z: 9 6.997 1.778 0.433 0.389 0.750 0.250 O 1.457 9 residues pruned to eliminate duplicates Z: 6 4.391 1.878 0.212 0.403 0.600 0.400 N 1.592 6 residues pruned to eliminate duplicates Z: 9 5.939 1.684 0.250 0.367 0.875 0.500 CB 1.315 9 residues pruned to eliminate duplicates Z: 8 5.490 1.587 0.542 0.384 0.714 0.714 N 1.344 8 residues pruned to eliminate duplicates Z: 6 7.167 1.658 0.291 0.565 1.000 0.600 CB 1.406 Z: 8 4.169 1.599 0.489 0.659 0.429 0.429 CA 1.333 8 residues pruned to eliminate duplicates Z: 8 6.428 1.713 0.779 0.479 0.571 0.286 CB 1.425 6 residues pruned to eliminate duplicates Z: 10 4.233 1.623 0.547 0.550 0.556 0.444 CB 0.964 8 residues pruned to eliminate duplicates Z: 7 5.469 1.542 0.457 0.568 0.833 0.333 CB 1.117 8 residues pruned to eliminate duplicates Z: 11 13.932 1.949 0.260 0.748 0.900 0.800 O 1.597 9 residues pruned to eliminate duplicates Z: 11 13.118 1.891 0.353 0.747 0.800 0.600 CB 1.625 11 residues pruned to eliminate duplicates Z: 11 15.808 1.913 0.436 0.745 1.000 0.700 O 1.462 10 residues pruned to eliminate duplicates Z: 11 19.054 1.951 0.652 0.693 1.000 0.700 O 1.567 11 residues pruned to eliminate duplicates Z: 8 14.028 1.948 0.445 0.769 1.000 0.857 O 1.484 8 residues pruned to eliminate duplicates Z: 10 7.772 1.900 0.136 0.483 0.889 0.556 N 1.374 10 residues pruned to eliminate duplicates Z: 11 10.446 1.885 0.311 0.678 0.800 0.400 CB 1.419 11 residues pruned to eliminate duplicates Z: 8 9.698 2.061 0.453 0.695 0.714 0.571 N 1.433 8 residues pruned to eliminate duplicates Z: 8 4.286 2.044 0.323 0.368 0.714 0.286 N 0.967 7 residues pruned to eliminate duplicates Z: 8 4.064 1.619 0.485 0.592 0.714 0.286 CB 0.819 Z: 7 8.471 1.712 0.791 0.653 0.833 0.500 CB 1.174 8 residues pruned to eliminate duplicates Z: 11 9.338 1.995 0.342 0.801 0.900 0.700 CB 0.942 14 residues pruned to eliminate duplicates Z: 13 8.575 1.777 0.271 0.754 0.833 0.750 CB 1.049 11 residues pruned to eliminate duplicates Z: 15 10.087 1.801 0.532 0.703 0.857 0.643 CB 0.947 15 residues pruned to eliminate duplicates Z: 13 12.708 1.805 0.496 0.722 1.000 0.667 CB 1.111 13 residues pruned to eliminate duplicates Z: 10 3.657 1.986 0.041 0.222 0.556 0.333 CB 1.469 10 residues pruned to eliminate duplicates Z: 6 5.790 2.141 0.338 0.527 0.800 0.600 CB 1.100 6 residues pruned to eliminate duplicates Z: 7 8.365 2.049 0.528 0.630 0.833 0.333 CB 1.159 7 residues pruned to eliminate duplicates Z: 7 8.219 2.067 0.527 0.679 0.833 0.833 CB 1.082 7 residues pruned to eliminate duplicates Z: 7 3.500 1.492 0.435 0.625 0.667 0.667 N 0.891 7 residues pruned to eliminate duplicates Z: 7 5.552 1.575 0.388 0.818 0.667 0.333 N 1.180 7 residues pruned to eliminate duplicates Z: 8 6.583 1.622 0.149 0.677 1.000 0.714 CB 1.134 9 residues pruned to eliminate duplicates Z: 6 6.414 2.062 0.253 0.476 0.800 0.400 CB 1.421 6 residues pruned to eliminate duplicates Z: 13 7.737 1.909 0.019 0.381 0.917 0.500 CB 1.420 13 residues pruned to eliminate duplicates Z: 10 8.492 1.975 0.449 0.456 0.667 0.333 CB 1.551 Z: 6 10.852 2.143 0.500 0.669 1.000 0.600 CB 1.292 7 residues pruned to eliminate duplicates Z: 8 11.504 1.754 0.791 0.693 1.000 0.571 O 1.160 6 residues pruned to eliminate duplicates Z: 6 7.619 2.159 0.170 0.586 1.000 0.400 CB 1.242 Z: 8 5.221 1.685 0.724 0.400 0.714 0.286 CB 1.057 Z: 7 4.701 1.521 0.311 0.366 0.833 0.500 O 1.335 7 residues pruned to eliminate duplicates Z: 6 4.268 1.848 0.361 0.338 0.600 0.400 CB 1.509 6 residues pruned to eliminate duplicates Z: 15 5.928 1.811 0.342 0.233 0.643 0.357 N 1.384 17 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 9 D: 7 E: 11 F: 6 G: 8 H: 13 I: 9 J: 15 K: 8 L: 10 CC for partial structure against native data = 12.21 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.299, Contrast = 0.483, Connect. = 0.646 for dens.mod. cycle 1 = 0.299, Contrast = 0.555, Connect. = 0.656 for dens.mod. cycle 2 = 0.299, Contrast = 0.593, Connect. = 0.688 for dens.mod. cycle 3 = 0.299, Contrast = 0.592, Connect. = 0.698 for dens.mod. cycle 4 = 0.299, Contrast = 0.591, Connect. = 0.705 for dens.mod. cycle 5 = 0.299, Contrast = 0.590, Connect. = 0.709 for dens.mod. cycle 6 = 0.299, Contrast = 0.590, Connect. = 0.712 for dens.mod. cycle 7 = 0.299, Contrast = 0.589, Connect. = 0.715 for dens.mod. cycle 8 = 0.299, Contrast = 0.587, Connect. = 0.718 for dens.mod. cycle 9 = 0.299, Contrast = 0.587, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1090 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.391 2.155 -0.016 0.593 0.833 0.500 CB 1.563 B: 8 8.673 1.919 0.423 0.408 0.857 0.571 N 1.543 C: 10 17.090 1.897 0.558 0.782 1.000 0.667 CB 1.504 D: 8 13.801 2.094 0.487 0.752 0.857 0.429 CB 1.560 8 residues pruned to eliminate duplicates E: 6 5.006 1.711 0.105 0.646 0.800 0.800 N 1.291 F: 7 4.421 1.936 0.253 0.390 0.833 0.500 CB 1.003 G: 6 6.322 2.128 0.329 0.646 0.800 0.400 CB 1.091 H: 13 3.983 1.674 0.397 0.195 0.583 0.417 CB 1.214 I: 6 4.194 2.099 -0.034 0.366 0.600 0.400 CB 1.781 J: 7 5.516 1.893 -0.211 0.535 1.000 0.500 CB 1.456 7 residues pruned to eliminate duplicates K: 6 3.586 1.905 0.068 0.384 0.600 0.600 O 1.487 L: 9 9.266 1.988 0.493 0.623 0.625 0.500 CB 1.573 9 residues pruned to eliminate duplicates M: 10 4.461 1.952 0.023 0.220 0.778 0.333 CB 1.330 N: 7 3.076 1.793 0.345 0.234 0.500 0.333 CB 1.420 O: 7 15.770 2.075 0.820 0.676 0.833 0.500 O 1.739 7 residues pruned to eliminate duplicates P: 7 4.479 1.719 0.405 0.329 0.667 0.500 CB 1.369 Q: 6 4.346 1.538 0.201 0.284 1.000 0.600 O 1.342 R: 6 3.836 1.595 0.531 0.391 0.800 0.600 CB 0.986 S: 9 7.748 1.888 0.253 0.315 0.875 0.375 N 1.622 T: 10 3.822 1.819 0.284 0.169 0.556 0.556 CB 1.468 U: 7 8.272 1.922 0.136 0.629 1.000 0.833 CB 1.369 6 residues pruned to eliminate duplicates V: 8 4.242 1.762 0.344 0.596 0.857 0.429 CB 0.721 W: 8 3.168 1.676 0.152 0.310 0.571 0.429 CB 1.340 X: 8 2.866 1.793 0.473 0.235 0.429 0.429 CB 1.303 Y: 14 7.346 1.718 0.410 0.643 0.769 0.692 CB 0.956 Z: 9 6.165 1.806 0.161 0.426 0.750 0.625 CB 1.497 Z: 11 9.884 1.832 0.431 0.537 0.800 0.200 CB 1.437 Z: 14 5.309 1.723 0.191 0.161 0.769 0.462 CB 1.412 Z: 10 10.689 1.699 0.531 0.857 1.000 0.667 CB 1.010 Z: 6 3.090 1.368 0.541 0.285 0.800 0.600 CB 1.044 Z: 9 6.434 1.835 0.162 0.489 0.875 0.500 CB 1.232 Z: 6 5.534 1.819 0.107 0.664 0.800 0.600 CB 1.320 Z: 15 7.005 1.773 0.024 0.359 0.857 0.500 CB 1.400 Z: 8 7.602 1.623 1.033 0.562 0.714 0.429 N 1.147 Z: 8 2.737 1.694 -0.056 0.447 0.714 0.571 CB 0.956 Z: 10 6.313 1.750 0.384 0.462 0.667 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 7 15.676 2.117 0.292 0.787 1.000 0.667 O 1.818 7 residues pruned to eliminate duplicates Z: 6 6.033 2.074 0.286 0.668 0.600 0.600 O 1.443 Z: 10 6.134 1.717 -0.062 0.820 1.000 0.667 CB 0.962 7 residues pruned to eliminate duplicates Z: 6 4.601 1.850 -0.037 0.395 0.800 0.800 CB 1.614 Z: 7 8.153 1.812 0.561 0.507 1.000 0.333 N 1.168 Z: 9 4.873 1.660 0.610 0.418 0.500 0.375 N 1.405 Z: 9 3.202 1.593 0.499 0.199 0.625 0.375 CB 1.086 Z: 6 6.337 1.774 0.417 0.519 0.800 0.200 N 1.383 Z: 6 2.778 1.556 0.179 0.538 0.600 0.600 N 1.087 Z: 6 3.595 1.689 0.377 0.288 0.600 0.400 CB 1.462 Z: 6 4.764 1.817 0.391 0.278 0.800 0.400 N 1.355 Z: 6 7.248 1.940 0.230 0.456 1.000 0.800 CB 1.421 Z: 6 5.804 1.723 0.202 0.828 1.000 0.600 CB 0.943 6 residues pruned to eliminate duplicates Z: 6 4.441 1.709 -0.040 0.437 1.000 0.600 N 1.291 Z: 9 4.616 1.949 0.269 0.117 0.625 0.500 O 1.711 Z: 11 8.137 1.960 0.230 0.377 0.800 0.300 N 1.522 9 residues pruned to eliminate duplicates Z: 9 8.436 1.606 0.520 0.485 0.875 0.625 N 1.417 9 residues pruned to eliminate duplicates Z: 6 3.017 1.663 0.157 0.308 0.600 0.600 CA 1.446 Z: 6 2.012 1.540 0.074 0.345 0.600 0.400 N 1.073 Z: 6 2.527 1.432 0.495 0.371 0.600 0.400 N 1.010 6 residues pruned to eliminate duplicates Z: 6 3.508 1.453 0.827 0.254 0.800 0.400 N 0.979 Z: 10 5.193 1.480 0.425 0.361 0.778 0.333 O 1.225 Z: 6 3.476 1.541 0.184 0.298 0.800 0.800 CB 1.335 Z: 8 2.217 1.450 0.405 0.217 0.571 0.286 O 1.003 Z: 10 3.164 1.315 0.450 0.343 0.667 0.333 N 0.984 Z: 10 3.918 1.555 0.229 0.380 0.667 0.444 CB 1.166 Z: 9 3.213 1.386 0.197 0.366 0.875 0.250 CB 0.903 6 1.975 1.535 0.187 0.299 0.600 0.400 CB 1.010 ? Z: 7 4.211 1.386 0.398 0.527 0.833 0.333 CB 1.037 Z: 8 2.950 1.273 0.153 0.479 0.714 0.286 CB 1.087 Z: 7 2.817 1.397 0.196 0.474 0.833 0.333 CB 0.848 9 1.877 1.265 0.318 0.183 0.625 0.375 CB 0.933 ? 9 1.539 1.415 0.102 0.064 0.625 0.125 O 0.991 ? 7 1.934 1.379 -0.110 0.248 0.833 0.333 CB 1.033 ? Using tripeptides from previous cycle as seeds Z: 10 4.781 1.771 0.576 0.174 0.667 0.222 CB 1.271 3 residues pruned to eliminate duplicates Z: 8 4.858 1.671 0.638 0.528 0.714 0.714 CB 0.914 Z: 6 3.219 1.624 0.594 0.282 0.600 0.400 CB 1.184 6 residues pruned to eliminate duplicates Z: 7 2.860 2.001 0.147 0.269 0.500 0.167 CB 1.323 Z: 9 10.926 2.088 0.361 0.614 0.750 0.500 CB 1.627 9 residues pruned to eliminate duplicates Z: 10 12.092 2.010 0.417 0.512 0.889 0.667 CB 1.574 10 residues pruned to eliminate duplicates Z: 9 3.495 1.913 0.137 0.218 0.625 0.125 CB 1.266 Z: 9 11.008 2.073 0.135 0.552 0.875 0.375 CB 1.796 18 residues pruned to eliminate duplicates Z: 11 10.859 1.907 0.607 0.490 0.800 0.300 CB 1.414 11 residues pruned to eliminate duplicates Z: 10 8.515 2.054 0.297 0.471 0.778 0.222 CB 1.411 10 residues pruned to eliminate duplicates Z: 9 10.365 2.134 0.564 0.575 0.625 0.375 CB 1.635 9 residues pruned to eliminate duplicates Z: 9 3.699 1.739 0.632 0.178 0.500 0.125 CB 1.360 Z: 6 4.900 1.854 -0.064 0.597 1.000 0.200 CB 1.152 5 residues pruned to eliminate duplicates Z: 6 6.346 1.757 0.679 0.409 0.800 0.600 O 1.323 Z: 7 14.948 1.938 0.659 0.838 1.000 0.833 CB 1.418 6 residues pruned to eliminate duplicates Z: 8 12.444 1.752 0.607 0.795 1.000 0.714 O 1.290 8 residues pruned to eliminate duplicates Z: 7 5.897 1.754 0.524 0.408 0.667 0.500 CB 1.487 7 residues pruned to eliminate duplicates Z: 6 10.897 1.946 0.653 0.627 1.000 0.800 CB 1.344 6 residues pruned to eliminate duplicates 7 1.633 1.659 0.062 0.190 0.500 0.500 CB 1.097 ? Z: 6 2.860 1.671 0.015 0.273 0.800 0.000 O 1.218 Z: 6 3.901 1.426 0.584 0.563 0.800 0.400 CB 0.908 5 residues pruned to eliminate duplicates Z: 6 4.114 1.246 0.561 0.863 1.000 0.800 CB 0.694 6 residues pruned to eliminate duplicates Z: 6 3.106 1.825 0.043 0.304 0.800 0.600 CB 1.134 Z: 6 2.320 1.507 0.080 0.324 0.600 0.400 CB 1.289 Z: 7 6.155 1.705 0.389 0.642 0.667 0.500 CB 1.393 Z: 7 6.821 1.578 0.485 0.693 0.833 0.500 CB 1.195 7 residues pruned to eliminate duplicates Z: 6 3.628 1.667 0.589 0.511 0.600 0.600 CB 1.009 7 residues pruned to eliminate duplicates Z: 7 3.635 1.542 0.373 0.609 0.500 0.333 CB 1.264 6 residues pruned to eliminate duplicates 6 1.947 1.647 0.084 0.656 0.600 0.000 CB 0.703 ? Z: 13 8.329 1.792 0.207 0.690 0.833 0.333 CB 1.122 25 residues pruned to eliminate duplicates Z: 12 8.441 1.755 0.306 0.730 0.909 0.636 CB 0.993 Z: 10 12.075 1.897 0.551 0.849 1.000 1.000 CB 1.014 11 residues pruned to eliminate duplicates Z: 14 11.378 1.739 0.495 0.742 0.846 0.462 CB 1.155 13 residues pruned to eliminate duplicates Z: 11 11.774 1.936 0.413 0.745 0.900 0.600 CB 1.214 25 residues pruned to eliminate duplicates Z: 9 16.934 1.942 0.696 0.719 1.000 0.500 CB 1.491 9 residues pruned to eliminate duplicates Z: 11 8.677 2.107 0.337 0.510 0.700 0.100 CB 1.378 11 residues pruned to eliminate duplicates Z: 11 9.625 2.036 0.506 0.386 0.800 0.000 CB 1.401 11 residues pruned to eliminate duplicates Z: 12 9.152 1.948 0.239 0.605 0.727 0.273 CB 1.422 12 residues pruned to eliminate duplicates Z: 10 14.423 1.972 0.432 0.683 0.889 0.444 CB 1.619 10 residues pruned to eliminate duplicates Z: 14 12.233 1.738 0.328 0.775 1.000 0.692 CB 1.153 15 residues pruned to eliminate duplicates Z: 6 3.434 1.558 -0.287 0.810 1.000 0.800 CB 1.055 Z: 7 4.668 1.344 0.060 0.769 1.000 0.833 O 1.055 5 residues pruned to eliminate duplicates Z: 12 6.543 1.347 0.391 0.706 1.000 0.636 CB 0.873 8 residues pruned to eliminate duplicates Z: 6 6.141 1.481 0.319 0.653 1.000 0.600 CB 1.219 6 residues pruned to eliminate duplicates Z: 11 6.599 1.781 0.113 0.452 0.900 0.400 CB 1.230 11 residues pruned to eliminate duplicates Z: 10 4.826 1.738 -0.114 0.455 0.889 0.667 CB 1.230 Z: 9 6.274 1.624 0.609 0.387 0.750 0.375 O 1.276 9 residues pruned to eliminate duplicates Z: 7 4.189 1.591 0.598 0.499 0.667 0.167 O 1.010 7 residues pruned to eliminate duplicates Z: 10 7.342 2.024 0.334 0.430 0.667 0.222 CB 1.461 21 residues pruned to eliminate duplicates Z: 9 5.573 1.961 0.100 0.453 0.625 0.250 CB 1.533 9 residues pruned to eliminate duplicates Z: 10 3.867 1.978 0.105 0.243 0.556 0.333 CB 1.430 10 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 9 D: 7 E: 6 F: 6 G: 10 H: 11 I: 7 J: 7 K: 7 L: 6 M: 7 N: 12 O: 11 CC for partial structure against native data = 13.38 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.299, Contrast = 0.483, Connect. = 0.643 for dens.mod. cycle 1 = 0.299, Contrast = 0.562, Connect. = 0.662 for dens.mod. cycle 2 = 0.299, Contrast = 0.600, Connect. = 0.693 for dens.mod. cycle 3 = 0.299, Contrast = 0.598, Connect. = 0.704 for dens.mod. cycle 4 = 0.299, Contrast = 0.597, Connect. = 0.710 for dens.mod. cycle 5 = 0.299, Contrast = 0.595, Connect. = 0.714 for dens.mod. cycle 6 = 0.299, Contrast = 0.594, Connect. = 0.718 for dens.mod. cycle 7 = 0.299, Contrast = 0.594, Connect. = 0.720 for dens.mod. cycle 8 = 0.299, Contrast = 0.594, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.593, 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 299 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.689 1.895 0.429 0.242 0.667 0.500 CB 1.123 B: 9 10.286 1.933 0.476 0.705 1.000 0.750 CB 1.058 C: 7 7.103 2.129 0.373 0.485 0.833 0.333 CB 1.209 D: 7 3.229 1.821 0.062 0.359 0.667 0.333 CB 1.191 7 residues pruned to eliminate duplicates E: 9 7.968 1.850 0.628 0.350 0.750 0.500 N 1.468 F: 9 11.546 2.020 0.402 0.573 0.875 0.750 CB 1.535 7 residues pruned to eliminate duplicates G: 9 3.033 1.767 0.394 0.264 0.625 0.375 CB 0.912 H: 6 2.936 1.617 1.006 0.562 0.800 0.600 CB 0.477 I: 8 3.064 1.706 0.332 0.408 0.429 0.286 CB 1.310 J: 14 8.666 1.690 0.266 0.463 0.923 0.538 CB 1.263 4 residues pruned to eliminate duplicates K: 8 4.865 1.886 0.233 0.669 0.714 0.571 CB 0.947 L: 7 4.619 1.930 0.191 0.366 0.833 0.500 CB 1.137 M: 9 12.700 2.102 0.345 0.730 0.875 0.500 CB 1.475 9 residues pruned to eliminate duplicates N: 12 9.971 1.988 0.416 0.728 0.727 0.455 CB 1.196 9 residues pruned to eliminate duplicates O: 10 11.372 1.859 0.507 0.724 0.889 0.778 CB 1.244 9 residues pruned to eliminate duplicates P: 8 2.633 1.717 0.879 0.186 0.429 0.286 CB 1.048 Q: 9 10.007 1.930 0.470 0.804 1.000 0.750 CB 0.956 R: 7 3.798 1.623 0.328 0.375 0.667 0.500 CB 1.233 S: 8 10.203 2.118 0.244 0.700 0.857 0.714 CB 1.422 7 residues pruned to eliminate duplicates T: 8 7.324 1.664 0.294 0.789 0.857 0.714 CB 1.164 U: 11 3.244 1.576 0.198 0.227 0.700 0.500 CB 1.068 V: 9 2.267 1.594 0.241 0.219 0.500 0.375 O 1.126 W: 8 5.342 1.560 0.541 0.342 0.714 0.571 CB 1.395 X: 6 2.263 1.566 0.036 0.325 0.800 0.600 CB 0.945 Y: 6 4.975 1.828 0.246 0.585 0.600 0.400 CB 1.500 Z: 17 4.173 1.603 0.257 0.111 0.625 0.312 CB 1.357 Z: 9 5.216 1.794 0.110 0.410 0.750 0.625 CB 1.357 Z: 7 7.053 1.978 -0.140 0.787 1.000 0.667 CB 1.315 7 residues pruned to eliminate duplicates Z: 12 6.091 1.812 0.059 0.652 0.636 0.364 CB 1.306 8 residues pruned to eliminate duplicates Z: 10 3.087 1.489 0.224 0.282 0.667 0.556 CB 1.083 Z: 8 6.092 1.869 -0.015 0.347 1.000 0.714 CB 1.476 Z: 7 3.011 1.729 0.231 0.361 0.500 0.333 CB 1.342 Z: 9 12.316 2.079 0.456 0.846 1.000 0.875 CB 1.068 Z: 10 2.849 1.518 0.288 0.320 0.556 0.333 CB 1.066 10 residues pruned to eliminate duplicates Z: 8 4.601 1.739 0.514 0.296 0.714 0.429 CB 1.161 Z: 6 6.452 1.766 0.444 0.686 0.800 0.600 N 1.193 Z: 7 10.367 1.877 0.673 0.763 0.833 0.667 N 1.280 Z: 6 2.481 1.498 0.045 0.294 0.800 0.200 CB 1.115 Z: 6 4.765 1.485 0.415 0.634 0.800 0.200 CB 1.117 Z: 7 5.276 1.788 0.153 0.404 0.833 0.167 CB 1.386 Z: 9 10.917 1.987 0.401 0.535 0.875 0.625 CB 1.531 9 residues pruned to eliminate duplicates Z: 9 5.668 1.929 0.614 0.443 0.625 0.375 CB 1.092 9 residues pruned to eliminate duplicates Z: 7 7.337 1.969 0.055 0.551 0.833 0.333 CB 1.647 9 residues pruned to eliminate duplicates Z: 8 3.016 1.614 0.014 0.323 0.857 0.571 CB 0.988 Z: 8 4.787 1.726 0.719 0.210 0.714 0.429 CB 1.201 Z: 7 7.206 1.701 0.564 0.551 0.833 0.667 N 1.263 Z: 6 4.955 1.917 0.255 0.731 0.800 0.600 CB 0.935 Z: 6 4.639 1.524 0.424 0.628 0.800 0.600 CB 1.059 Z: 9 2.076 1.673 0.608 0.062 0.625 0.375 CB 0.776 Z: 6 2.000 1.465 0.447 0.152 0.600 0.200 N 1.078 Z: 8 4.671 1.798 0.718 0.339 0.571 0.429 CB 1.193 Z: 6 4.557 1.865 0.301 0.552 0.600 0.400 N 1.330 Z: 8 7.582 1.597 0.660 0.456 0.857 0.429 N 1.320 Z: 11 2.517 1.304 0.390 0.276 0.600 0.200 CB 0.944 Z: 6 2.450 1.101 0.274 0.681 0.800 0.800 N 0.826 Z: 16 5.996 1.621 0.427 0.243 0.667 0.467 CB 1.351 Z: 9 11.510 1.933 0.452 0.819 0.875 0.750 CB 1.256 7 residues pruned to eliminate duplicates Z: 6 2.441 1.384 0.405 0.292 0.800 0.400 O 0.886 Z: 7 4.199 1.331 1.177 0.589 0.667 0.500 CB 0.815 Z: 7 5.658 1.515 0.377 0.475 0.833 0.333 O 1.362 11 residues pruned to eliminate duplicates Z: 7 4.249 1.210 0.632 0.478 0.833 0.333 O 1.078 Z: 8 3.573 1.540 0.413 0.426 0.571 0.286 CB 1.173 Z: 6 4.036 1.482 0.525 0.460 0.600 0.400 CB 1.387 Z: 10 4.544 1.714 0.704 0.390 0.667 0.333 N 0.874 6 1.951 1.325 0.216 0.413 0.800 0.400 CB 0.741 ? Z: 8 3.557 1.645 0.423 0.332 0.571 0.286 N 1.208 Z: 10 8.324 1.892 -0.018 0.586 1.000 0.556 CB 1.375 10 residues pruned to eliminate duplicates Z: 9 7.904 1.863 0.201 0.480 0.875 0.750 CB 1.456 7 1.024 1.250 0.021 0.373 0.667 0.500 N 0.563 ? Z: 6 3.291 1.536 0.173 0.295 0.800 0.600 CB 1.284 Z: 6 2.257 0.975 0.985 0.394 0.800 0.400 CB 0.729 Z: 6 3.544 1.329 0.408 0.639 1.000 0.800 CB 0.744 Z: 8 2.420 1.124 0.216 0.347 0.857 0.571 N 0.921 Using tripeptides from previous cycle as seeds Z: 6 5.573 1.551 0.306 0.479 1.000 1.000 O 1.257 Z: 10 6.477 1.376 0.551 0.547 0.778 0.444 O 1.243 Z: 6 5.032 1.414 0.988 0.391 0.800 0.400 N 1.124 6 residues pruned to eliminate duplicates Z: 12 9.190 1.755 0.416 0.345 0.909 0.545 CB 1.451 29 residues pruned to eliminate duplicates Z: 11 8.149 1.812 0.558 0.447 0.700 0.400 O 1.377 12 residues pruned to eliminate duplicates Z: 9 14.365 2.132 0.199 0.835 1.000 0.875 CB 1.488 19 residues pruned to eliminate duplicates Z: 9 15.710 2.031 0.270 0.793 1.000 0.625 O 1.666 10 residues pruned to eliminate duplicates Z: 8 14.268 2.229 0.086 0.863 1.000 0.857 CB 1.635 8 residues pruned to eliminate duplicates Z: 11 12.463 1.988 0.469 0.614 0.800 0.600 CB 1.514 11 residues pruned to eliminate duplicates Z: 10 13.925 1.940 0.610 0.659 0.778 0.556 O 1.650 10 residues pruned to eliminate duplicates Z: 7 6.826 1.786 0.594 0.805 0.833 0.667 O 0.900 7 residues pruned to eliminate duplicates Z: 10 9.142 2.081 0.393 0.599 0.667 0.444 CB 1.435 10 residues pruned to eliminate duplicates Z: 11 4.266 1.669 0.215 0.152 0.700 0.300 CB 1.459 11 residues pruned to eliminate duplicates Z: 6 3.950 1.955 0.078 0.324 0.800 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 11 4.767 1.626 0.348 0.219 0.700 0.500 N 1.366 11 residues pruned to eliminate duplicates Z: 8 5.356 1.833 0.630 0.294 0.571 0.286 CB 1.493 8 residues pruned to eliminate duplicates Z: 9 5.267 1.871 0.230 0.254 0.750 0.375 CB 1.431 10 residues pruned to eliminate duplicates Z: 7 3.853 1.743 0.626 0.669 0.667 0.500 CB 0.712 6 residues pruned to eliminate duplicates Z: 9 7.813 1.515 0.630 0.590 0.875 0.375 CB 1.173 7 residues pruned to eliminate duplicates Z: 6 3.718 1.557 0.253 0.683 0.800 0.600 N 0.901 6 residues pruned to eliminate duplicates Z: 7 2.820 1.438 0.524 0.354 0.500 0.333 N 1.230 Z: 6 2.897 1.461 0.187 0.398 0.600 0.200 CB 1.387 4 residues pruned to eliminate duplicates 6 1.573 1.432 0.213 0.252 0.600 0.400 O 0.897 ? Z: 8 2.669 1.766 0.163 0.242 0.571 0.143 CB 1.158 Z: 7 4.046 1.541 0.159 0.408 0.833 0.167 N 1.222 Z: 7 12.514 1.692 0.594 0.832 1.000 0.667 CB 1.423 Z: 6 13.598 1.935 0.676 0.724 1.000 0.400 CB 1.532 7 residues pruned to eliminate duplicates Z: 7 13.422 1.788 0.651 0.866 1.000 1.000 CB 1.358 6 residues pruned to eliminate duplicates Z: 7 8.760 1.770 0.499 0.726 0.833 0.500 CB 1.319 7 residues pruned to eliminate duplicates 6 1.441 1.548 -0.234 0.193 0.800 0.200 CB 0.980 ? Z: 6 2.154 1.526 0.647 0.234 0.600 0.000 CB 0.870 Z: 6 4.025 1.232 0.527 0.671 1.000 0.800 CB 0.817 5 residues pruned to eliminate duplicates Z: 6 4.129 1.610 0.659 0.296 0.800 0.600 CB 1.086 Z: 7 4.334 1.518 0.433 0.693 0.500 0.500 N 1.364 Z: 6 3.767 1.590 0.324 0.615 0.600 0.400 CB 1.196 6 residues pruned to eliminate duplicates Z: 7 5.870 1.613 0.663 0.590 0.667 0.167 CB 1.230 7 residues pruned to eliminate duplicates Z: 8 4.811 1.490 0.452 0.676 0.571 0.143 CB 1.251 7 residues pruned to eliminate duplicates Z: 12 10.755 1.999 0.576 0.705 0.818 0.636 CB 1.044 9 residues pruned to eliminate duplicates Z: 13 14.511 1.978 0.398 0.790 1.000 0.667 CB 1.175 19 residues pruned to eliminate duplicates Z: 9 10.985 2.075 0.379 0.750 0.875 0.750 CB 1.241 9 residues pruned to eliminate duplicates Z: 12 9.305 2.175 0.185 0.733 0.909 0.818 CB 0.971 12 residues pruned to eliminate duplicates Z: 9 7.888 2.034 0.667 0.436 0.625 0.250 CB 1.405 9 residues pruned to eliminate duplicates Z: 12 7.124 1.933 0.757 0.470 0.545 0.182 CB 1.196 12 residues pruned to eliminate duplicates Z: 11 14.263 2.089 0.407 0.510 1.000 0.300 CB 1.519 11 residues pruned to eliminate duplicates Z: 9 13.900 2.230 0.552 0.634 0.875 0.625 CB 1.431 9 residues pruned to eliminate duplicates Z: 9 10.934 2.049 0.812 0.556 0.625 0.500 CB 1.578 9 residues pruned to eliminate duplicates Z: 14 12.151 1.952 0.430 0.748 0.923 0.692 CB 1.048 14 residues pruned to eliminate duplicates Z: 11 8.945 1.655 0.364 0.604 0.900 0.600 O 1.261 11 residues pruned to eliminate duplicates Z: 12 8.410 1.677 0.261 0.573 0.909 0.455 CB 1.229 12 residues pruned to eliminate duplicates Z: 9 10.055 2.001 0.021 0.703 1.000 0.750 CB 1.447 9 residues pruned to eliminate duplicates Z: 10 8.115 1.818 0.257 0.698 0.889 0.778 CB 1.111 10 residues pruned to eliminate duplicates Z: 10 9.027 1.761 0.329 0.615 0.778 0.556 N 1.483 10 residues pruned to eliminate duplicates Z: 9 10.428 1.950 0.282 0.708 0.875 0.500 CB 1.395 9 residues pruned to eliminate duplicates Z: 7 8.482 1.927 0.381 0.866 1.000 0.667 CB 0.952 7 residues pruned to eliminate duplicates Z: 10 10.162 1.789 0.538 0.791 0.889 0.778 CB 1.073 10 residues pruned to eliminate duplicates 130 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 6 E: 7 F: 17 G: 9 H: 12 I: 7 J: 7 K: 7 L: 6 M: 8 N: 15 O: 9 CC for partial structure against native data = 13.61 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.299, Contrast = 0.480, Connect. = 0.649 for dens.mod. cycle 1 = 0.299, Contrast = 0.547, Connect. = 0.655 for dens.mod. cycle 2 = 0.299, Contrast = 0.584, Connect. = 0.688 for dens.mod. cycle 3 = 0.299, Contrast = 0.585, Connect. = 0.697 for dens.mod. cycle 4 = 0.299, Contrast = 0.587, Connect. = 0.703 for dens.mod. cycle 5 = 0.299, Contrast = 0.588, Connect. = 0.709 for dens.mod. cycle 6 = 0.299, Contrast = 0.591, Connect. = 0.712 for dens.mod. cycle 7 = 0.299, Contrast = 0.592, Connect. = 0.717 for dens.mod. cycle 8 = 0.299, Contrast = 0.593, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.593, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1082 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 299 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.319 1.997 0.511 0.515 0.818 0.545 CB 1.602 B: 10 5.656 1.838 0.457 0.651 0.556 0.556 CB 1.101 C: 18 8.506 1.809 0.428 0.275 0.706 0.471 CB 1.459 12 residues pruned to eliminate duplicates D: 9 5.050 1.981 0.142 0.327 0.875 0.375 CB 1.090 E: 17 12.775 1.818 0.300 0.764 0.938 0.812 CB 1.140 10 residues pruned to eliminate duplicates F: 16 5.765 1.672 0.220 0.232 0.733 0.333 CB 1.358 12 residues pruned to eliminate duplicates G: 9 3.898 1.729 -0.125 0.406 0.750 0.750 CB 1.341 H: 8 9.335 1.765 0.560 0.794 1.000 0.714 CB 0.990 I: 11 13.154 1.903 0.844 0.559 0.700 0.500 CB 1.600 J: 6 3.351 1.660 0.701 0.230 0.800 0.200 CB 0.909 K: 10 7.149 2.031 0.083 0.429 0.778 0.778 CB 1.500 10 residues pruned to eliminate duplicates L: 9 10.422 1.934 0.311 0.699 0.875 0.625 O 1.386 9 residues pruned to eliminate duplicates M: 6 2.422 1.804 -0.052 0.356 0.600 0.400 CB 1.233 N: 8 10.238 2.092 0.348 0.716 0.857 0.571 CB 1.317 O: 9 14.677 2.109 0.520 0.714 0.875 0.375 CB 1.523 9 residues pruned to eliminate duplicates P: 10 5.306 1.818 0.007 0.239 0.889 0.667 O 1.471 6 residues pruned to eliminate duplicates Q: 7 5.524 1.969 0.548 0.370 0.500 0.500 O 1.701 R: 6 9.940 1.783 0.641 0.708 1.000 0.600 CB 1.258 S: 8 4.471 1.662 0.010 0.359 0.857 0.714 CB 1.367 T: 14 8.161 1.690 0.282 0.563 0.846 0.538 CB 1.162 14 residues pruned to eliminate duplicates U: 7 7.714 1.776 0.652 0.397 0.833 0.833 N 1.437 V: 7 4.451 1.620 -0.187 0.561 1.000 0.833 CB 1.301 W: 6 9.820 1.900 0.474 0.592 1.000 0.800 CB 1.437 X: 8 6.259 2.017 0.148 0.395 0.714 0.571 CB 1.599 6 residues pruned to eliminate duplicates Y: 8 8.604 1.947 0.328 0.579 0.857 0.429 N 1.360 8 residues pruned to eliminate duplicates Z: 8 4.148 1.978 0.190 0.415 0.571 0.571 N 1.274 Z: 7 5.051 1.821 0.450 0.359 0.667 0.333 CB 1.364 6 1.920 1.709 0.292 0.290 0.600 0.400 CB 0.820 ? Z: 7 3.287 1.501 0.808 0.380 0.500 0.333 O 1.123 Z: 7 5.461 1.617 0.164 0.364 1.000 0.667 CB 1.371 Z: 7 2.602 1.665 0.035 0.298 0.667 0.167 CB 1.158 Z: 6 4.505 1.639 0.167 0.411 0.800 0.400 N 1.445 Z: 7 3.990 1.621 0.561 0.247 0.667 0.500 CB 1.294 Z: 8 5.488 1.931 0.236 0.349 0.714 0.571 N 1.433 Z: 6 2.701 1.589 -0.249 0.606 0.800 0.600 N 1.145 Z: 7 7.500 1.765 0.690 0.574 0.667 0.667 CB 1.434 Z: 17 7.638 1.611 0.420 0.318 0.750 0.375 CB 1.362 17 residues pruned to eliminate duplicates Z: 6 5.770 1.565 0.315 0.739 1.000 0.600 CB 1.012 Z: 6 2.880 1.654 0.188 0.292 0.800 0.600 CB 1.035 Z: 6 3.801 1.552 -0.016 0.675 1.000 0.400 CB 0.947 Z: 9 4.054 1.548 0.357 0.401 0.625 0.500 N 1.212 Z: 10 7.460 1.814 0.413 0.384 0.889 0.556 CB 1.236 18 residues pruned to eliminate duplicates Z: 6 3.811 1.636 0.067 0.503 0.800 0.600 N 1.216 Z: 10 6.094 1.790 0.299 0.283 0.778 0.333 CB 1.434 Z: 6 2.108 1.689 -0.205 0.442 0.800 0.200 CB 0.932 6 residues pruned to eliminate duplicates Z: 7 6.867 1.938 0.127 0.438 1.000 0.833 CB 1.368 7 residues pruned to eliminate duplicates Z: 11 5.169 1.569 0.512 0.331 0.900 0.600 N 0.922 Z: 9 2.142 1.817 0.292 0.083 0.375 0.250 O 1.475 6 1.730 1.188 0.585 0.442 0.600 0.600 CB 0.727 ? Z: 8 2.775 1.360 0.279 0.292 0.714 0.286 CB 1.066 Z: 8 3.307 1.440 0.469 0.499 0.571 0.286 N 1.035 6 residues pruned to eliminate duplicates Z: 9 2.745 1.518 0.087 0.273 0.750 0.375 CB 1.013 Z: 16 6.529 1.759 0.240 0.362 0.667 0.333 CB 1.345 16 residues pruned to eliminate duplicates Z: 8 4.321 1.586 0.399 0.381 0.714 0.429 CB 1.169 Z: 9 6.228 1.882 0.535 0.356 0.625 0.250 N 1.425 Z: 7 5.235 1.641 0.237 0.409 0.833 0.500 N 1.389 Z: 11 3.750 1.652 0.584 0.297 0.500 0.300 CB 1.137 Z: 6 3.143 1.413 -0.178 0.691 1.000 0.600 CB 1.016 Z: 10 3.963 1.306 0.345 0.371 0.889 0.556 O 0.971 Z: 11 8.443 1.870 0.451 0.396 0.700 0.400 N 1.569 Z: 9 6.494 1.899 0.491 0.384 0.625 0.375 N 1.468 9 residues pruned to eliminate duplicates Z: 8 3.918 1.773 0.287 0.237 0.857 0.429 CB 1.027 Z: 7 2.534 1.669 0.742 0.151 0.500 0.167 N 1.093 Z: 7 3.868 1.613 0.275 0.384 0.833 0.833 CB 1.043 Z: 8 4.884 1.871 0.037 0.338 0.714 0.429 CB 1.590 7 residues pruned to eliminate duplicates 6 1.911 1.458 0.302 0.278 0.600 0.600 O 0.964 ? Z: 8 3.562 1.682 0.342 0.351 0.571 0.571 CB 1.226 Z: 10 3.695 1.737 0.294 0.134 0.778 0.444 CB 1.111 Z: 9 2.572 1.392 0.508 0.179 0.625 0.375 CB 1.021 Z: 8 3.523 1.803 0.274 0.157 0.571 0.286 CB 1.544 9 1.654 1.447 0.261 0.188 0.375 0.375 O 1.243 ? Z: 10 3.362 1.528 0.065 0.304 0.667 0.222 CB 1.285 Z: 6 3.223 1.447 0.092 0.472 0.800 0.800 CB 1.172 Z: 6 3.002 1.156 0.720 0.477 0.800 0.400 C 0.864 7 0.809 1.535 0.151 0.246 0.333 0.333 CB 0.752 ? Z: 7 7.834 1.281 0.863 0.843 1.000 0.667 CB 0.998 7 1.682 1.266 0.591 0.250 0.500 0.333 N 0.910 ? Z: 6 4.574 1.803 0.234 0.369 0.800 0.400 N 1.323 Z: 6 3.319 1.402 0.899 0.398 0.800 0.600 N 0.776 Z: 7 5.416 1.310 0.518 0.811 0.833 0.667 N 1.017 Z: 8 4.941 1.584 0.408 0.666 0.857 0.571 CB 0.838 Z: 15 9.096 1.731 0.288 0.698 0.857 0.643 CB 1.062 11 residues pruned to eliminate duplicates Z: 10 3.778 1.382 0.717 0.281 0.667 0.444 CB 1.020 Z: 7 2.334 1.388 0.251 0.349 0.667 0.333 CB 0.970 Z: 9 5.664 1.766 0.075 0.459 0.875 0.750 CB 1.257 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 2.449 1.750 0.097 0.071 0.857 0.286 CB 0.985 Z: 9 3.511 1.344 0.099 0.424 0.875 0.500 CB 1.040 9 residues pruned to eliminate duplicates Z: 6 3.529 1.853 0.017 0.374 0.800 0.400 CB 1.199 8 residues pruned to eliminate duplicates Z: 6 3.628 1.640 0.095 0.465 0.800 0.400 CB 1.172 Z: 7 5.456 1.803 0.309 0.553 0.667 0.333 N 1.344 7 residues pruned to eliminate duplicates Z: 12 9.784 1.921 0.478 0.361 0.727 0.364 N 1.659 12 residues pruned to eliminate duplicates Z: 14 11.723 1.927 0.283 0.456 0.846 0.692 CB 1.626 14 residues pruned to eliminate duplicates Z: 13 11.901 1.932 0.235 0.539 0.833 0.583 N 1.664 12 residues pruned to eliminate duplicates Z: 8 9.904 1.506 0.573 0.706 1.000 0.714 CB 1.310 7 residues pruned to eliminate duplicates Z: 11 10.267 1.942 0.348 0.524 0.800 0.500 CB 1.514 11 residues pruned to eliminate duplicates Z: 7 3.648 2.071 0.346 0.232 0.500 0.000 CB 1.460 Z: 10 8.558 1.982 0.223 0.642 0.778 0.556 CB 1.325 Z: 10 13.510 1.978 0.206 0.802 1.000 0.778 CB 1.450 11 residues pruned to eliminate duplicates Z: 9 16.353 2.122 0.455 0.813 1.000 0.750 CB 1.426 8 residues pruned to eliminate duplicates Z: 8 21.703 2.255 0.729 0.777 1.000 0.571 CB 1.647 9 residues pruned to eliminate duplicates Z: 11 17.726 1.900 0.680 0.767 0.900 0.600 CB 1.540 22 residues pruned to eliminate duplicates Z: 8 4.482 1.485 0.489 0.357 0.857 0.571 CB 1.043 Z: 7 2.297 1.707 -0.106 0.131 0.833 0.333 CB 1.168 Z: 8 3.779 1.501 0.352 0.646 0.714 0.571 CB 0.860 Z: 6 5.401 1.880 0.406 0.619 0.600 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 10 3.674 1.489 0.831 0.167 0.556 0.111 CB 1.213 10 residues pruned to eliminate duplicates Z: 6 7.418 1.804 1.011 0.625 0.800 0.400 N 1.016 5 residues pruned to eliminate duplicates Z: 8 5.098 1.517 0.566 0.487 0.714 0.286 CB 1.151 Z: 6 2.797 1.122 0.696 0.549 0.800 0.600 N 0.783 6 residues pruned to eliminate duplicates Z: 6 2.973 1.403 0.262 0.611 0.800 0.600 CB 0.845 6 residues pruned to eliminate duplicates Z: 7 3.794 1.526 0.322 0.383 0.833 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 7 5.514 1.685 0.173 0.560 0.833 0.500 CB 1.288 Z: 7 4.603 1.523 0.724 0.514 0.667 0.167 CB 1.058 Z: 6 8.912 1.641 0.421 0.834 1.000 0.600 CB 1.282 7 residues pruned to eliminate duplicates Z: 6 8.484 1.589 0.756 0.854 1.000 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 13 8.950 1.973 0.247 0.734 0.917 0.500 CB 0.928 13 residues pruned to eliminate duplicates Z: 9 8.874 2.077 0.264 0.290 0.875 0.375 N 1.727 Z: 16 13.873 1.915 0.487 0.797 0.867 0.533 CB 1.120 40 residues pruned to eliminate duplicates Z: 15 11.852 1.864 0.310 0.711 0.857 0.714 CB 1.250 15 residues pruned to eliminate duplicates Z: 13 9.968 1.887 0.611 0.496 0.833 0.500 CB 1.141 13 residues pruned to eliminate duplicates Z: 8 9.511 1.997 0.361 0.713 1.000 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 12 9.562 2.114 0.017 0.588 0.909 0.545 CB 1.355 Z: 11 9.000 1.804 0.474 0.720 1.000 0.800 CB 0.877 23 residues pruned to eliminate duplicates Z: 15 9.498 1.869 0.215 0.584 0.786 0.286 CB 1.313 15 residues pruned to eliminate duplicates Z: 18 10.018 1.834 0.284 0.565 0.824 0.412 CB 1.176 18 residues pruned to eliminate duplicates Z: 7 2.509 1.607 -0.014 0.473 1.000 0.333 CB 0.665 7 residues pruned to eliminate duplicates Z: 13 5.250 1.830 0.301 0.312 0.833 0.250 CB 0.940 13 residues pruned to eliminate duplicates Z: 10 6.064 1.828 0.013 0.646 0.889 0.444 CB 1.071 Z: 11 10.889 1.712 0.265 0.668 1.000 0.600 CB 1.361 15 residues pruned to eliminate duplicates Z: 7 10.094 1.901 0.311 0.844 1.000 0.833 CB 1.231 8 residues pruned to eliminate duplicates Z: 11 9.949 1.651 0.405 0.738 1.000 0.700 CB 1.096 11 residues pruned to eliminate duplicates Z: 13 5.349 1.501 0.366 0.515 0.833 0.417 CB 0.890 6 residues pruned to eliminate duplicates Z: 6 6.934 1.888 0.159 0.834 1.000 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 7 4.267 1.811 0.208 0.563 0.667 0.667 CB 1.124 7 residues pruned to eliminate duplicates 129 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 6 E: 8 F: 10 G: 6 H: 24 I: 9 J: 8 K: 7 L: 6 M: 17 N: 7 CC for partial structure against native data = 13.80 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.299, Contrast = 0.501, Connect. = 0.655 for dens.mod. cycle 1 = 0.299, Contrast = 0.571, Connect. = 0.659 for dens.mod. cycle 2 = 0.299, Contrast = 0.609, Connect. = 0.693 for dens.mod. cycle 3 = 0.299, Contrast = 0.605, Connect. = 0.702 for dens.mod. cycle 4 = 0.299, Contrast = 0.604, Connect. = 0.707 for dens.mod. cycle 5 = 0.299, Contrast = 0.603, Connect. = 0.713 for dens.mod. cycle 6 = 0.299, Contrast = 0.602, Connect. = 0.716 for dens.mod. cycle 7 = 0.299, Contrast = 0.602, Connect. = 0.719 for dens.mod. cycle 8 = 0.299, Contrast = 0.603, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.602, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1086 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: 9 17.359 2.230 0.363 0.760 0.875 0.875 CB 1.831 B: 7 6.652 2.038 0.430 0.417 0.833 0.500 CB 1.220 C: 7 5.769 2.050 0.025 0.640 0.667 0.500 N 1.475 D: 7 5.079 1.789 0.566 0.395 0.833 0.667 CB 0.993 E: 8 8.861 1.948 0.460 0.616 0.714 0.571 CB 1.478 F: 9 10.459 2.195 0.228 0.585 0.750 0.625 CB 1.686 8 residues pruned to eliminate duplicates G: 7 5.528 1.834 0.326 0.456 0.667 0.333 CB 1.456 H: 10 5.370 1.771 0.032 0.534 0.778 0.333 CB 1.218 I: 6 6.792 2.012 0.069 0.588 0.800 0.600 N 1.622 J: 9 17.142 1.998 0.764 0.714 0.875 0.500 CB 1.618 9 residues pruned to eliminate duplicates K: 7 2.068 1.452 -0.073 0.221 0.833 0.667 N 1.044 L: 7 13.871 2.211 0.346 0.688 1.000 0.667 O 1.601 7 residues pruned to eliminate duplicates M: 8 7.276 1.943 0.424 0.463 0.714 0.429 CB 1.446 8 residues pruned to eliminate duplicates N: 9 4.915 1.777 0.394 0.331 0.875 0.500 CB 0.964 9 residues pruned to eliminate duplicates O: 6 3.709 1.576 0.087 0.462 0.800 0.400 CB 1.258 P: 8 6.165 2.073 -0.011 0.723 0.714 0.286 CB 1.300 Q: 11 8.930 1.910 0.091 0.756 1.000 0.500 CB 1.078 8 residues pruned to eliminate duplicates R: 7 2.825 1.520 0.180 0.288 0.667 0.500 CB 1.224 S: 8 3.824 1.452 0.412 0.328 0.714 0.571 O 1.192 T: 8 10.382 2.205 0.119 0.725 0.857 0.714 CB 1.515 8 residues pruned to eliminate duplicates U: 7 7.473 1.852 0.651 0.667 0.667 0.167 CB 1.283 V: 6 4.039 1.577 0.466 0.410 0.800 0.600 CB 1.074 W: 12 4.424 1.623 0.095 0.139 0.818 0.455 CB 1.436 7 residues pruned to eliminate duplicates X: 6 3.566 1.496 0.652 0.543 0.600 0.600 N 1.031 Y: 10 3.712 1.998 0.331 0.332 0.556 0.333 CB 1.006 10 residues pruned to eliminate duplicates Z: 8 4.956 1.678 0.495 0.375 0.714 0.429 CB 1.194 Z: 7 3.248 1.520 0.581 0.098 0.833 0.500 CB 1.107 Z: 8 5.254 1.414 1.237 0.352 0.714 0.429 N 1.031 Z: 6 10.135 1.961 0.572 0.529 1.000 0.400 N 1.429 Z: 22 4.737 1.401 0.408 0.175 0.619 0.429 N 1.255 12 residues pruned to eliminate duplicates Z: 8 4.988 1.652 0.671 0.648 0.571 0.571 CB 1.042 Z: 6 3.949 1.647 0.714 0.399 0.600 0.400 N 1.160 Z: 7 3.842 1.563 0.365 0.507 0.667 0.667 N 1.096 Z: 6 4.094 1.736 0.001 0.405 0.800 0.400 CB 1.456 Z: 8 4.889 1.673 0.497 0.347 0.714 0.429 CB 1.219 Z: 10 2.817 1.344 0.791 0.379 0.444 0.222 CB 0.998 Z: 7 3.178 1.724 0.589 0.246 0.500 0.500 CB 1.270 Z: 9 2.859 1.661 0.438 0.394 0.625 0.250 CB 0.758 Z: 12 6.396 1.725 0.217 0.581 0.727 0.545 CB 1.168 Z: 9 3.884 1.702 0.415 0.317 0.500 0.250 N 1.396 Z: 11 4.604 1.602 0.360 0.216 0.800 0.400 CB 1.167 7 residues pruned to eliminate duplicates Z: 6 3.045 1.251 0.458 0.505 0.800 0.600 N 0.929 Z: 7 3.600 1.295 0.629 0.533 0.667 0.333 CB 1.012 Z: 7 3.509 1.532 0.048 0.382 1.000 0.833 CB 1.011 Z: 6 7.011 1.574 0.358 0.689 1.000 0.600 N 1.233 Z: 10 5.855 1.867 0.612 0.173 0.667 0.111 CB 1.446 Z: 16 4.991 1.461 0.315 0.252 0.800 0.533 CB 1.114 7 residues pruned to eliminate duplicates Z: 10 4.663 1.511 0.332 0.314 0.778 0.444 CB 1.220 Z: 6 2.455 1.729 0.451 0.238 0.600 0.400 CB 0.989 Z: 7 2.238 1.412 0.533 0.231 0.667 0.667 CB 0.866 Z: 9 3.409 1.402 0.939 0.300 0.500 0.375 CB 1.109 Z: 6 2.030 1.267 0.115 0.426 0.800 0.400 N 0.867 6 1.921 1.306 0.024 0.391 1.000 0.800 CB 0.721 ? Z: 6 2.031 1.528 0.696 0.181 0.600 0.400 CB 0.858 10 1.996 1.544 0.487 0.056 0.444 0.222 CB 1.173 ? 6 1.471 1.414 0.180 0.279 0.800 0.400 CB 0.633 ? Z: 9 5.760 1.403 0.487 0.398 0.875 0.500 CB 1.242 Using tripeptides from previous cycle as seeds Z: 6 4.664 1.953 0.301 0.474 0.800 0.800 CB 1.054 Z: 7 6.431 1.857 0.293 0.708 0.833 0.833 CB 1.086 6 residues pruned to eliminate duplicates Z: 8 6.263 1.766 0.537 0.772 1.000 0.429 CB 0.685 7 residues pruned to eliminate duplicates Z: 8 5.837 1.714 0.266 0.735 0.857 0.571 CB 0.960 8 residues pruned to eliminate duplicates Z: 6 4.141 1.746 0.460 0.813 0.800 0.600 CB 0.692 Z: 7 7.056 1.835 0.390 0.696 0.833 0.667 CB 1.133 Z: 7 8.794 1.829 0.377 0.730 1.000 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 7 3.580 1.675 0.541 0.355 0.667 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 7 3.453 1.504 0.106 0.329 0.833 0.667 CB 1.227 7 residues pruned to eliminate duplicates 6 1.564 1.329 0.249 0.355 0.600 0.600 CB 0.822 ? Z: 10 7.340 1.578 0.691 0.611 0.778 0.444 CB 1.061 Z: 9 6.431 1.793 0.752 0.639 0.875 0.500 CB 0.726 8 residues pruned to eliminate duplicates Z: 6 2.627 1.400 0.407 0.325 1.000 0.400 CB 0.723 6 1.477 1.248 0.410 0.179 0.600 0.200 CA 0.921 ? Z: 8 5.222 1.430 0.506 0.594 0.857 0.571 CB 0.978 Z: 10 18.065 2.033 0.782 0.622 0.889 0.556 CB 1.667 9 residues pruned to eliminate duplicates Z: 10 15.007 2.025 0.534 0.533 1.000 0.222 CB 1.558 10 residues pruned to eliminate duplicates Z: 9 17.839 2.287 0.599 0.672 0.875 0.500 CB 1.681 9 residues pruned to eliminate duplicates Z: 11 11.900 2.043 0.478 0.496 0.800 0.400 CB 1.565 11 residues pruned to eliminate duplicates Z: 9 14.246 2.300 0.574 0.607 0.750 0.250 CB 1.677 8 residues pruned to eliminate duplicates Z: 9 16.507 1.894 0.925 0.806 1.000 0.500 CB 1.226 8 residues pruned to eliminate duplicates Z: 10 19.924 2.168 0.754 0.648 0.889 0.333 CB 1.711 11 residues pruned to eliminate duplicates Z: 6 9.573 1.685 0.854 0.844 0.800 0.600 N 1.275 Z: 7 4.456 1.815 0.050 0.672 0.833 0.500 CB 0.977 Z: 10 7.755 1.651 0.578 0.510 0.778 0.556 CB 1.263 6 residues pruned to eliminate duplicates Z: 9 7.432 2.041 0.495 0.621 0.750 0.750 CB 1.024 10 residues pruned to eliminate duplicates Z: 14 11.756 1.878 0.311 0.670 0.923 0.538 CB 1.227 10 residues pruned to eliminate duplicates Z: 13 10.725 1.965 0.366 0.799 0.917 0.583 CB 0.968 13 residues pruned to eliminate duplicates Z: 12 10.446 2.029 0.515 0.581 0.818 0.545 CB 1.158 12 residues pruned to eliminate duplicates Z: 7 8.889 1.967 0.536 0.412 0.833 0.500 CB 1.581 7 residues pruned to eliminate duplicates Z: 9 5.180 1.887 0.521 0.455 0.625 0.375 CB 1.068 9 residues pruned to eliminate duplicates Z: 12 8.960 1.963 0.713 0.411 0.636 0.455 CB 1.387 13 residues pruned to eliminate duplicates Z: 17 10.125 1.786 0.452 0.678 0.938 0.750 CB 0.884 11 residues pruned to eliminate duplicates Z: 15 12.701 1.906 0.344 0.819 1.000 0.714 CB 1.004 15 residues pruned to eliminate duplicates Z: 11 4.857 1.768 0.224 0.506 0.700 0.100 N 1.008 11 residues pruned to eliminate duplicates Z: 12 10.400 1.759 0.761 0.413 0.818 0.455 CB 1.355 12 residues pruned to eliminate duplicates Z: 11 6.919 1.696 0.355 0.597 0.800 0.300 CB 1.085 11 residues pruned to eliminate duplicates Z: 10 3.019 1.692 0.140 0.314 0.556 0.444 CB 1.154 116 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 8 E: 9 F: 16 G: 6 H: 9 I: 8 J: 11 K: 6 L: 19 CC for partial structure against native data = 12.64 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.299, Contrast = 0.505, Connect. = 0.649 for dens.mod. cycle 1 = 0.299, Contrast = 0.585, Connect. = 0.663 for dens.mod. cycle 2 = 0.299, Contrast = 0.620, Connect. = 0.696 for dens.mod. cycle 3 = 0.299, Contrast = 0.614, Connect. = 0.704 for dens.mod. cycle 4 = 0.299, Contrast = 0.612, Connect. = 0.709 for dens.mod. cycle 5 = 0.299, Contrast = 0.609, Connect. = 0.714 for dens.mod. cycle 6 = 0.299, Contrast = 0.609, Connect. = 0.717 for dens.mod. cycle 7 = 0.299, Contrast = 0.606, Connect. = 0.720 for dens.mod. cycle 8 = 0.299, Contrast = 0.605, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.604, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1117 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: 9 7.425 2.013 0.439 0.516 0.875 0.250 CB 1.019 B: 7 3.217 1.731 -0.189 0.271 0.833 0.500 N 1.458 C: 8 8.479 1.891 0.310 0.830 0.857 0.714 O 1.135 D: 9 15.367 1.983 0.292 0.816 1.000 0.875 CB 1.611 E: 8 17.259 2.042 0.456 0.841 1.000 0.857 CB 1.636 F: 7 4.324 1.911 0.250 0.356 0.833 0.500 CB 1.035 G: 6 8.784 1.732 0.286 0.816 1.000 0.600 N 1.340 H: 10 6.169 1.678 0.704 0.315 0.556 0.444 CB 1.589 6 1.630 1.787 -0.240 0.297 0.600 0.600 CB 1.123 ? I: 11 3.744 1.640 0.030 0.236 0.700 0.300 CB 1.360 J: 7 2.644 1.531 0.121 0.250 0.667 0.333 CB 1.258 6 1.545 1.382 0.768 0.306 0.400 0.400 N 0.877 ? K: 6 2.455 1.446 0.254 0.474 0.600 0.600 N 1.037 L: 8 4.121 1.875 0.518 0.306 0.429 0.286 O 1.585 M: 6 2.422 1.548 0.093 0.422 0.600 0.400 N 1.157 N: 6 4.066 1.693 0.343 0.291 0.800 0.600 CB 1.263 O: 6 3.040 1.779 0.186 0.473 0.800 0.400 CB 0.828 P: 7 2.899 1.912 0.205 0.286 0.667 0.333 CB 0.981 Q: 6 5.015 1.685 0.096 0.552 1.000 0.400 CB 1.154 R: 8 3.868 1.725 0.324 0.417 0.857 0.429 CB 0.814 S: 9 7.296 1.860 0.228 0.347 0.875 0.500 CB 1.523 T: 7 4.055 1.457 0.152 0.692 1.000 0.833 CB 0.828 10 residues pruned to eliminate duplicates U: 6 8.508 1.821 1.397 0.473 0.600 0.600 N 1.492 V: 9 14.907 1.935 0.458 0.769 1.000 0.500 CB 1.472 19 residues pruned to eliminate duplicates W: 7 3.458 1.509 0.468 0.426 0.667 0.333 N 1.033 9 1.816 1.629 0.826 0.246 0.375 0.375 CB 0.772 ? 6 1.484 1.711 0.309 0.632 0.600 0.400 CB 0.436 ? X: 7 2.853 1.700 -0.158 0.384 0.667 0.333 O 1.382 Y: 13 4.486 1.860 0.389 0.233 0.500 0.333 N 1.369 Z: 6 5.342 1.826 0.089 0.648 0.800 0.600 CB 1.308 Z: 11 5.133 1.609 0.138 0.296 0.900 0.400 CB 1.237 Z: 8 7.273 1.936 0.737 0.587 0.714 0.429 CB 1.052 8 residues pruned to eliminate duplicates Z: 6 5.034 1.932 0.195 0.465 1.000 0.800 CB 1.011 Z: 6 3.781 1.701 0.401 0.375 0.600 0.400 N 1.351 Z: 10 6.907 1.486 0.988 0.322 0.889 0.556 CB 1.067 Z: 7 3.506 1.642 0.383 0.372 0.500 0.333 CB 1.445 Z: 6 4.045 1.846 0.693 0.323 0.600 0.400 CB 1.173 6 1.188 1.476 0.045 0.295 0.600 0.600 CB 0.722 ? Z: 9 11.980 2.011 0.693 0.749 0.875 0.750 CB 1.138 Z: 9 4.165 1.429 0.181 0.345 0.875 0.625 O 1.180 Z: 10 8.849 1.667 0.781 0.415 0.889 0.333 CB 1.221 Z: 7 3.139 1.413 0.208 0.332 0.833 0.500 CB 1.083 8 residues pruned to eliminate duplicates Z: 10 5.754 1.915 -0.141 0.468 1.000 0.333 CB 1.204 9 1.681 1.081 0.366 0.272 0.625 0.375 CB 0.833 ? Z: 8 2.985 1.664 0.118 0.222 0.714 0.286 CB 1.175 8 residues pruned to eliminate duplicates Z: 6 2.981 1.811 0.357 0.100 0.800 0.600 CB 1.130 Z: 7 5.960 1.762 0.312 0.315 0.833 0.500 N 1.550 Z: 6 3.459 1.432 0.454 0.449 0.800 0.200 CB 0.979 Z: 11 2.874 1.346 0.153 0.244 0.800 0.500 CB 0.984 Z: 6 2.609 1.359 0.271 0.414 0.800 0.600 CB 0.924 Z: 10 4.616 1.708 0.307 0.342 0.667 0.556 CB 1.228 Z: 7 2.845 1.320 0.207 0.631 0.833 0.500 CB 0.773 Z: 7 2.299 2.015 -0.091 0.141 0.500 0.333 CB 1.598 4 residues pruned to eliminate duplicates Z: 6 2.977 1.202 0.161 0.646 1.000 0.800 O 0.832 Z: 6 2.866 1.459 0.695 0.355 0.600 0.600 O 1.010 Z: 10 2.565 1.326 0.338 0.259 0.889 0.111 CB 0.714 8 1.417 1.339 -0.075 0.250 0.714 0.429 CB 0.807 ? Z: 6 2.904 1.274 0.935 0.666 0.600 0.600 N 0.753 Z: 8 4.272 1.558 0.443 0.274 0.714 0.429 CB 1.299 Z: 6 2.332 0.946 0.879 0.640 0.800 0.400 CB 0.643 Z: 6 2.659 1.861 0.074 0.297 0.600 0.600 CB 1.244 6 1.683 0.887 0.662 0.497 0.800 0.800 O 0.640 ? Z: 9 7.305 1.771 0.160 0.605 1.000 0.625 CB 1.137 Z: 10 4.405 1.519 0.281 0.460 0.667 0.333 CB 1.179 6 1.655 1.351 0.706 0.100 0.600 0.200 CB 0.892 ? Z: 6 4.387 1.446 0.221 0.536 1.000 0.400 N 1.072 Z: 6 3.553 1.335 0.514 0.351 0.800 0.400 O 1.155 7 1.817 1.218 0.073 0.238 0.833 0.333 N 0.923 ? Z: 10 2.386 1.307 0.658 0.249 0.444 0.444 N 1.103 Using tripeptides from previous cycle as seeds Z: 7 10.220 1.814 0.579 0.757 0.833 0.667 N 1.390 Z: 12 12.928 1.902 0.235 0.663 0.909 0.455 CB 1.569 7 residues pruned to eliminate duplicates Z: 10 18.480 1.954 0.437 0.841 1.000 0.667 N 1.636 12 residues pruned to eliminate duplicates Z: 9 15.812 2.070 0.293 0.760 1.000 0.625 CB 1.658 9 residues pruned to eliminate duplicates Z: 9 8.619 2.027 0.239 0.537 0.750 0.250 CB 1.560 9 residues pruned to eliminate duplicates Z: 10 14.287 1.960 0.563 0.738 0.778 0.667 CB 1.615 10 residues pruned to eliminate duplicates Z: 7 6.139 1.816 0.336 0.336 0.833 0.500 CB 1.482 10 residues pruned to eliminate duplicates Z: 6 3.503 1.817 0.177 0.349 0.800 0.800 CB 1.078 5 residues pruned to eliminate duplicates Z: 6 2.313 1.589 0.284 0.279 0.600 0.200 CB 1.085 Z: 6 3.523 1.372 0.394 0.509 0.800 0.600 CB 1.021 7 residues pruned to eliminate duplicates Z: 6 3.382 1.765 0.234 0.839 1.000 0.800 CB 0.519 Z: 6 6.462 1.650 0.917 0.848 1.000 0.800 CB 0.678 5 residues pruned to eliminate duplicates Z: 8 8.181 2.087 0.220 0.620 0.714 0.429 CB 1.518 8 residues pruned to eliminate duplicates Z: 9 8.171 2.121 0.387 0.522 0.625 0.250 CB 1.538 Z: 7 8.396 2.269 0.260 0.690 0.667 0.333 CB 1.511 16 residues pruned to eliminate duplicates Z: 6 5.292 2.067 0.294 0.608 0.600 0.600 CB 1.331 6 residues pruned to eliminate duplicates Z: 6 4.352 2.127 0.254 0.464 0.600 0.400 CB 1.261 Z: 7 3.474 1.871 0.945 0.603 0.667 0.500 CB 0.530 Z: 9 6.603 1.809 0.535 0.624 0.750 0.625 CB 0.998 18 residues pruned to eliminate duplicates Z: 6 3.226 2.146 0.599 0.490 0.400 0.400 CB 1.062 6 residues pruned to eliminate duplicates Z: 10 3.705 1.542 0.658 0.332 0.556 0.222 CB 1.045 Z: 6 12.993 1.867 0.666 0.782 1.000 0.400 CB 1.457 10 residues pruned to eliminate duplicates Z: 6 13.388 1.822 0.719 0.845 1.000 0.600 CB 1.421 6 residues pruned to eliminate duplicates Z: 6 8.924 1.787 0.559 0.815 0.800 0.400 CB 1.362 6 residues pruned to eliminate duplicates Z: 6 4.824 2.027 0.390 0.297 0.800 0.400 CB 1.201 Z: 16 12.401 1.944 0.439 0.665 0.867 0.467 CB 1.134 18 residues pruned to eliminate duplicates Z: 11 14.824 2.036 0.706 0.786 0.800 0.500 CB 1.312 10 residues pruned to eliminate duplicates Z: 14 9.277 1.927 0.306 0.765 0.923 0.923 CB 0.876 12 residues pruned to eliminate duplicates Z: 13 10.657 1.777 0.611 0.783 0.917 0.667 CB 0.914 13 residues pruned to eliminate duplicates Z: 10 7.825 2.257 0.216 0.685 0.778 0.556 CB 1.031 10 residues pruned to eliminate duplicates Z: 8 8.132 2.276 0.064 0.865 1.000 0.857 CB 0.930 8 residues pruned to eliminate duplicates Z: 13 11.091 2.112 0.380 0.437 0.750 0.250 CB 1.562 13 residues pruned to eliminate duplicates Z: 14 10.133 1.793 0.768 0.454 0.769 0.462 CB 1.209 14 residues pruned to eliminate duplicates Z: 18 8.031 1.702 0.531 0.428 0.706 0.471 CB 1.140 27 residues pruned to eliminate duplicates Z: 10 10.304 1.867 0.970 0.786 1.000 0.444 CB 0.726 10 residues pruned to eliminate duplicates Z: 7 4.979 1.690 0.239 0.270 1.000 0.333 N 1.260 7 residues pruned to eliminate duplicates Z: 7 3.026 1.581 0.267 0.203 0.833 0.500 N 1.053 7 residues pruned to eliminate duplicates Z: 12 5.659 1.823 0.322 0.201 0.818 0.545 N 1.233 12 residues pruned to eliminate duplicates Z: 13 6.944 1.879 0.381 0.181 0.917 0.250 CB 1.239 13 residues pruned to eliminate duplicates Z: 14 5.207 1.730 0.356 0.206 0.692 0.308 N 1.260 120 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 7 E: 6 F: 11 G: 6 H: 8 I: 8 J: 6 K: 12 L: 6 M: 20 N: 8 CC for partial structure against native data = 13.74 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.299, Contrast = 0.503, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.585, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.623, Connect. = 0.699 for dens.mod. cycle 3 = 0.299, Contrast = 0.617, Connect. = 0.707 for dens.mod. cycle 4 = 0.299, Contrast = 0.612, Connect. = 0.711 for dens.mod. cycle 5 = 0.299, Contrast = 0.610, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.607, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.607, Connect. = 0.721 for dens.mod. cycle 8 = 0.299, Contrast = 0.606, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.604, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1095 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: 8 9.587 2.129 0.353 0.593 0.857 0.714 CB 1.343 B: 7 7.211 2.526 0.272 0.511 0.667 0.333 CB 1.359 C: 11 6.598 1.916 0.205 0.359 0.800 0.300 CB 1.315 D: 12 7.121 1.870 0.285 0.256 0.727 0.455 CB 1.625 11 residues pruned to eliminate duplicates E: 7 7.740 2.025 0.536 0.560 0.833 0.333 CB 1.150 F: 6 5.454 1.964 0.909 0.290 0.600 0.600 CA 1.373 G: 10 15.595 1.964 0.679 0.819 0.778 0.667 CB 1.538 H: 6 6.175 1.781 0.056 0.501 1.000 0.600 O 1.468 I: 10 4.243 1.787 0.329 0.570 0.556 0.444 O 1.002 10 residues pruned to eliminate duplicates J: 6 2.748 1.793 0.302 0.294 0.600 0.400 CB 1.105 K: 7 5.450 1.975 0.412 0.263 1.000 0.333 CB 1.046 L: 8 9.981 1.989 0.493 0.698 0.857 0.286 CB 1.237 M: 8 7.542 1.885 0.726 0.491 0.714 0.571 O 1.238 8 residues pruned to eliminate duplicates N: 7 4.025 1.581 -0.021 0.462 0.833 0.500 CB 1.324 O: 7 2.676 1.488 0.049 0.386 0.833 0.667 CB 0.948 P: 7 4.880 1.606 0.143 0.506 1.000 0.833 CB 1.078 6 residues pruned to eliminate duplicates Q: 7 3.093 1.810 -0.074 0.270 0.667 0.333 CB 1.466 R: 7 4.681 1.587 0.260 0.559 1.000 0.500 CB 0.902 6 1.649 1.975 -0.321 0.345 0.600 0.400 CB 1.084 ? S: 7 2.530 1.579 0.186 0.277 0.667 0.333 CB 1.064 7 residues pruned to eliminate duplicates T: 6 4.053 1.757 -0.159 0.413 1.000 0.600 O 1.343 5 residues pruned to eliminate duplicates U: 9 11.699 1.836 0.356 0.703 1.000 0.500 CB 1.381 7 residues pruned to eliminate duplicates V: 6 5.258 1.783 -0.089 0.540 1.000 0.600 CB 1.393 W: 10 2.422 1.563 0.080 0.279 0.556 0.333 CB 1.106 9 residues pruned to eliminate duplicates X: 9 4.048 1.509 0.594 0.469 0.750 0.375 CB 0.818 Y: 6 2.816 1.726 -0.131 0.319 0.800 0.800 CB 1.282 Z: 6 3.770 1.523 0.032 0.526 1.000 0.200 O 1.045 6 0.975 1.476 0.508 0.340 0.400 0.400 CB 0.583 ? Z: 6 5.385 1.678 0.213 0.773 1.000 0.600 CB 0.929 Z: 7 4.569 1.721 -0.114 0.539 1.000 0.667 CB 1.177 7 residues pruned to eliminate duplicates Z: 10 11.931 1.698 0.471 0.814 1.000 0.667 CB 1.211 10 residues pruned to eliminate duplicates Z: 10 6.803 1.538 0.081 0.574 1.000 0.556 CB 1.270 9 1.441 1.520 -0.018 0.201 0.625 0.500 CB 0.778 ? Z: 8 8.531 1.827 0.413 0.522 0.857 0.714 N 1.426 8 residues pruned to eliminate duplicates Z: 8 7.035 1.921 0.636 0.280 0.714 0.429 CB 1.519 Z: 10 4.090 1.583 0.274 0.578 0.556 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 9 8.016 1.878 0.339 0.765 1.000 0.875 CB 0.891 9 residues pruned to eliminate duplicates Z: 11 8.277 1.946 0.037 0.342 1.000 0.500 CB 1.540 18 residues pruned to eliminate duplicates Z: 7 4.882 2.121 0.116 0.590 0.833 0.500 CB 0.927 Z: 11 4.570 1.606 0.103 0.375 0.800 0.600 CB 1.165 11 residues pruned to eliminate duplicates Z: 6 5.817 1.980 0.564 0.296 0.800 0.600 N 1.318 6 residues pruned to eliminate duplicates Z: 6 4.767 1.286 0.510 0.804 1.000 0.600 CB 0.842 6 residues pruned to eliminate duplicates Z: 10 2.946 1.458 0.007 0.212 0.778 0.667 CB 1.208 Z: 8 4.280 1.627 0.076 0.559 0.857 0.571 CB 1.018 Z: 6 4.522 1.676 0.206 0.527 0.800 0.600 CB 1.218 Z: 6 2.037 1.446 0.175 0.389 0.600 0.600 O 1.005 Z: 11 4.437 1.839 0.207 0.211 0.700 0.500 O 1.271 Z: 7 3.048 1.502 0.580 0.379 0.500 0.333 CB 1.193 Z: 6 7.099 1.717 0.601 0.519 0.800 0.600 CB 1.417 Z: 9 5.067 1.882 0.183 0.393 0.750 0.500 CB 1.201 8 residues pruned to eliminate duplicates Z: 7 5.257 1.867 0.507 0.397 0.667 0.500 CB 1.275 Z: 12 6.562 1.791 0.463 0.427 0.727 0.273 N 1.121 12 residues pruned to eliminate duplicates Z: 7 3.626 1.539 0.373 0.396 0.667 0.667 CB 1.173 Z: 7 2.891 1.552 0.512 0.339 0.500 0.333 N 1.199 Z: 12 4.309 1.818 0.111 0.175 0.727 0.455 N 1.310 12 residues pruned to eliminate duplicates Z: 6 5.364 1.738 0.278 0.418 0.800 0.400 O 1.470 Z: 6 2.013 1.264 0.411 0.293 0.600 0.400 O 1.060 Z: 8 4.364 1.427 0.315 0.586 0.714 0.286 O 1.133 Z: 16 8.880 1.750 0.466 0.380 0.800 0.333 CB 1.269 Z: 6 2.060 1.925 0.633 0.100 0.600 0.600 CB 0.814 Z: 9 8.129 1.720 0.895 0.494 0.750 0.500 CB 1.182 6 1.868 1.200 0.416 0.504 0.600 0.600 CB 0.816 ? Z: 6 4.182 1.927 0.161 0.663 0.800 0.600 CB 0.898 Using tripeptides from previous cycle as seeds Z: 13 9.587 1.877 0.267 0.497 0.750 0.417 CB 1.557 13 residues pruned to eliminate duplicates Z: 11 10.620 1.858 0.360 0.621 0.900 0.400 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 8.153 1.970 0.264 0.409 0.700 0.600 CB 1.627 11 residues pruned to eliminate duplicates Z: 10 13.402 1.903 0.779 0.564 0.778 0.333 N 1.595 10 residues pruned to eliminate duplicates Z: 10 13.240 2.000 0.469 0.684 0.778 0.333 N 1.631 10 residues pruned to eliminate duplicates Z: 9 19.596 2.151 0.425 0.823 1.000 0.500 CB 1.708 17 residues pruned to eliminate duplicates Z: 12 18.266 1.974 0.656 0.753 0.909 0.455 CB 1.479 9 residues pruned to eliminate duplicates Z: 7 4.079 1.509 0.467 0.491 0.833 0.833 CB 0.911 6 1.749 1.371 0.423 0.117 0.600 0.000 CB 1.083 ? Z: 7 2.501 1.478 0.055 0.322 0.833 0.500 CB 0.956 Z: 7 4.476 1.420 0.495 0.560 0.833 0.500 CB 0.975 6 residues pruned to eliminate duplicates Z: 6 3.443 1.407 0.667 0.275 0.800 0.600 CB 1.058 Z: 6 4.640 1.549 0.771 0.238 0.800 0.200 O 1.281 6 residues pruned to eliminate duplicates Z: 6 5.755 2.104 0.074 0.387 1.000 0.600 CB 1.285 8 residues pruned to eliminate duplicates Z: 8 9.843 2.012 0.257 0.670 0.857 0.571 O 1.466 Z: 9 10.863 1.860 0.293 0.798 0.875 0.750 O 1.406 Z: 7 6.728 2.245 0.313 0.696 0.500 0.500 CB 1.558 Z: 8 13.143 2.105 0.437 0.759 1.000 0.714 CB 1.304 7 residues pruned to eliminate duplicates Z: 8 8.025 2.064 0.682 0.583 0.571 0.429 CB 1.412 7 residues pruned to eliminate duplicates Z: 11 14.245 1.956 0.504 0.652 0.900 0.500 CB 1.477 9 residues pruned to eliminate duplicates Z: 8 4.024 1.918 0.408 0.438 0.714 0.286 CB 0.841 8 residues pruned to eliminate duplicates Z: 18 8.507 1.823 0.153 0.392 0.824 0.588 CB 1.336 15 residues pruned to eliminate duplicates Z: 11 3.057 1.910 0.225 0.382 0.500 0.300 CB 0.937 11 residues pruned to eliminate duplicates Z: 7 11.438 1.915 0.432 0.580 1.000 0.500 CB 1.576 14 residues pruned to eliminate duplicates Z: 8 6.942 1.810 0.715 0.632 0.714 0.714 CB 1.045 8 residues pruned to eliminate duplicates Z: 6 6.764 2.068 0.749 0.300 0.800 0.400 CB 1.307 6 residues pruned to eliminate duplicates Z: 14 10.512 2.072 0.468 0.455 0.769 0.308 CB 1.305 12 residues pruned to eliminate duplicates Z: 8 4.623 2.388 0.382 0.457 0.429 0.429 CB 1.292 8 residues pruned to eliminate duplicates Z: 9 7.489 2.242 0.294 0.397 0.750 0.375 CB 1.356 9 residues pruned to eliminate duplicates Z: 7 13.397 2.065 0.989 0.865 1.000 0.833 CB 0.976 7 residues pruned to eliminate duplicates Z: 16 16.725 1.990 0.561 0.546 1.000 0.400 CB 1.330 28 residues pruned to eliminate duplicates Z: 14 12.086 1.832 0.654 0.689 0.923 0.692 CB 1.007 11 residues pruned to eliminate duplicates Z: 7 14.614 2.155 0.724 0.777 0.833 0.667 CB 1.509 7 residues pruned to eliminate duplicates Z: 17 11.122 1.892 0.283 0.478 0.875 0.438 CB 1.339 17 residues pruned to eliminate duplicates Z: 6 4.131 1.531 0.728 0.644 1.000 0.600 CB 0.610 Z: 7 4.773 1.719 0.260 0.334 0.833 0.333 CB 1.294 13 residues pruned to eliminate duplicates Z: 6 6.295 1.782 0.167 0.554 0.800 0.400 O 1.606 6 residues pruned to eliminate duplicates Z: 6 4.604 1.623 0.080 0.555 1.000 0.600 CB 1.114 109 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 8 E: 6 F: 8 G: 6 H: 6 I: 12 J: 7 K: 10 L: 8 M: 16 CC for partial structure against native data = 13.29 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.299, Contrast = 0.501, Connect. = 0.653 for dens.mod. cycle 1 = 0.299, Contrast = 0.574, Connect. = 0.665 for dens.mod. cycle 2 = 0.299, Contrast = 0.607, Connect. = 0.698 for dens.mod. cycle 3 = 0.299, Contrast = 0.602, Connect. = 0.705 for dens.mod. cycle 4 = 0.299, Contrast = 0.599, Connect. = 0.711 for dens.mod. cycle 5 = 0.299, Contrast = 0.597, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.596, Connect. = 0.718 for dens.mod. cycle 7 = 0.299, Contrast = 0.596, Connect. = 0.720 for dens.mod. cycle 8 = 0.299, Contrast = 0.594, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.594, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1058 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 3.699 1.665 0.198 0.345 0.714 0.571 CB 1.161 B: 10 3.058 1.630 0.216 0.304 0.778 0.556 CB 0.822 C: 6 4.749 1.949 0.134 0.357 0.800 0.600 N 1.402 D: 10 9.969 2.103 0.345 0.633 0.778 0.444 CB 1.333 E: 6 5.368 1.842 0.310 0.452 0.800 0.400 CB 1.307 F: 6 8.196 2.021 1.032 0.305 0.800 0.400 CB 1.386 G: 6 5.451 1.740 0.005 0.439 1.000 0.800 CB 1.485 H: 7 5.578 2.021 -0.084 0.382 1.000 0.500 CB 1.396 I: 8 10.407 2.126 0.542 0.618 0.714 0.571 CB 1.504 J: 6 4.203 1.881 -0.048 0.642 0.800 0.600 CB 1.149 7 residues pruned to eliminate duplicates K: 10 4.508 1.714 -0.013 0.478 0.778 0.778 CB 1.167 L: 6 8.489 1.942 0.393 0.765 0.800 0.800 CB 1.387 M: 10 3.436 1.692 0.186 0.344 0.778 0.444 CB 0.869 10 residues pruned to eliminate duplicates N: 8 4.066 1.368 0.650 0.386 0.714 0.286 CB 1.076 O: 6 5.223 1.614 0.998 0.721 0.800 0.600 CB 0.742 P: 11 3.314 1.625 0.142 0.174 0.700 0.300 CB 1.198 Q: 6 3.714 1.438 0.664 0.318 1.000 0.600 N 0.849 R: 8 4.635 1.655 0.199 0.309 0.714 0.571 CB 1.527 S: 6 3.158 1.808 -0.229 0.408 1.000 0.400 CB 1.116 T: 17 8.819 1.730 0.304 0.376 0.750 0.250 O 1.487 U: 6 3.448 1.539 0.480 0.298 0.800 0.400 O 1.060 V: 9 7.306 1.852 0.183 0.540 0.875 0.500 CB 1.295 W: 9 10.413 1.981 0.333 0.771 0.875 0.750 CB 1.253 8 residues pruned to eliminate duplicates X: 6 4.699 1.651 0.574 0.440 0.600 0.400 N 1.433 Y: 6 3.086 1.601 -0.098 0.415 0.800 0.400 CB 1.307 Z: 6 4.199 1.779 0.670 0.404 0.600 0.400 CB 1.165 Z: 9 3.778 1.682 0.387 0.420 0.625 0.375 CB 0.996 Z: 8 5.188 2.063 0.612 0.198 0.571 0.429 CB 1.479 Z: 8 12.258 1.894 0.810 0.400 1.000 0.429 N 1.502 Z: 10 4.065 1.544 0.299 0.259 0.778 0.333 N 1.144 12 1.363 1.360 0.206 0.165 0.545 0.182 CB 0.691 ? Z: 8 6.317 1.720 0.251 0.548 0.857 0.571 CB 1.236 Z: 6 3.141 1.980 0.405 0.350 0.600 0.600 CB 0.990 Z: 7 4.749 1.755 -0.014 0.593 0.833 0.667 CB 1.230 7 residues pruned to eliminate duplicates Z: 7 5.824 1.893 0.387 0.294 0.833 0.167 CB 1.368 Z: 10 4.271 1.799 0.140 0.420 0.667 0.222 CB 1.131 10 residues pruned to eliminate duplicates Z: 7 3.122 1.565 0.412 0.206 0.667 0.333 O 1.225 Z: 8 3.563 1.252 0.421 0.539 0.857 0.429 CB 0.850 6 1.751 1.694 -0.049 0.275 0.600 0.600 CB 1.045 ? Z: 8 11.425 1.749 1.002 0.759 0.857 0.571 O 1.143 Z: 6 4.994 1.886 0.138 0.472 0.800 0.800 CB 1.338 6 1.404 1.266 0.568 0.261 0.600 0.400 CB 0.693 ? Z: 6 3.699 1.444 0.360 0.433 0.800 0.400 N 1.129 Z: 6 2.605 1.386 0.478 0.460 0.600 0.600 N 0.988 Z: 12 4.230 1.462 0.657 0.162 0.727 0.364 CB 1.093 Z: 9 2.395 1.316 0.227 0.311 0.625 0.375 N 1.035 Z: 7 4.212 1.874 0.303 0.194 0.667 0.333 N 1.522 Z: 8 4.156 1.886 0.090 0.336 0.714 0.286 CB 1.280 6 residues pruned to eliminate duplicates Z: 8 9.222 2.005 0.282 0.570 0.857 0.143 N 1.478 7 residues pruned to eliminate duplicates Z: 7 5.430 1.826 0.277 0.402 0.667 0.333 CB 1.581 Z: 8 4.791 1.801 0.730 0.401 0.714 0.429 CB 0.903 Z: 7 2.494 1.244 0.236 0.217 0.833 0.667 CA 1.108 7 1.509 1.205 0.915 0.083 0.500 0.000 O 0.915 ? Z: 9 6.054 1.953 0.231 0.610 0.875 0.500 CB 0.917 9 residues pruned to eliminate duplicates Z: 7 3.963 1.697 0.152 0.402 0.667 0.667 CB 1.377 7 residues pruned to eliminate duplicates 7 1.924 1.631 0.046 0.224 0.667 0.167 CB 0.954 ? 9 1.644 1.506 0.073 0.330 0.750 0.500 CB 0.578 ? Z: 14 6.428 1.761 0.155 0.386 0.769 0.308 CB 1.286 Z: 12 3.130 1.448 0.224 0.300 0.636 0.273 CB 1.047 Z: 6 5.078 1.307 0.918 0.664 1.000 0.800 O 0.779 Z: 7 2.774 1.617 0.166 0.250 0.833 0.500 CB 0.961 Z: 6 4.567 1.383 0.392 0.554 0.800 0.400 O 1.259 Z: 8 5.540 1.697 0.065 0.471 1.000 0.714 CB 1.194 10 residues pruned to eliminate duplicates Z: 6 3.200 1.095 1.101 0.394 0.800 0.200 O 0.870 Z: 7 3.938 1.797 -0.168 0.416 0.833 0.667 CB 1.408 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.518 1.587 0.460 0.478 0.600 0.600 CB 0.829 6 residues pruned to eliminate duplicates Z: 7 4.346 1.647 0.241 0.443 0.667 0.333 CB 1.380 7 1.495 1.461 0.431 0.083 0.500 0.167 CB 1.001 ? Z: 6 6.083 1.445 0.506 0.427 1.000 0.400 N 1.349 Z: 6 2.611 2.142 0.476 0.445 0.600 0.600 CB 0.652 Z: 7 4.402 2.134 0.223 0.438 0.500 0.333 CB 1.469 7 residues pruned to eliminate duplicates Z: 7 4.008 1.642 0.584 0.413 0.833 0.500 CB 0.826 14 residues pruned to eliminate duplicates Z: 7 7.223 1.602 0.260 0.473 1.000 0.667 O 1.502 10 residues pruned to eliminate duplicates Z: 7 4.904 1.629 0.276 0.320 0.833 0.333 CB 1.409 8 residues pruned to eliminate duplicates Z: 6 2.815 1.328 0.693 0.292 0.800 0.200 CB 0.883 6 residues pruned to eliminate duplicates Z: 14 6.851 1.644 0.196 0.406 0.769 0.538 CB 1.385 4 residues pruned to eliminate duplicates Z: 7 6.269 2.000 -0.148 0.586 1.000 0.500 CB 1.382 6 residues pruned to eliminate duplicates Z: 11 11.888 1.972 0.699 0.722 0.900 0.600 CB 1.020 9 residues pruned to eliminate duplicates Z: 9 16.853 2.087 0.489 0.759 1.000 0.625 CB 1.523 12 residues pruned to eliminate duplicates Z: 9 11.179 2.012 0.325 0.697 1.000 0.500 CB 1.238 9 residues pruned to eliminate duplicates Z: 8 10.834 2.064 0.490 0.645 0.857 0.286 CB 1.356 8 residues pruned to eliminate duplicates Z: 9 10.921 1.972 0.514 0.622 0.750 0.500 CB 1.538 9 residues pruned to eliminate duplicates Z: 10 4.732 1.820 0.956 0.163 0.556 0.000 CB 1.202 10 residues pruned to eliminate duplicates Z: 7 5.243 2.043 0.730 0.157 0.500 0.000 O 1.845 Z: 8 10.132 1.924 0.967 0.560 0.857 0.714 CB 1.114 Z: 7 3.577 1.824 -0.154 0.463 1.000 0.667 CB 0.982 Z: 6 9.010 2.028 0.676 0.756 0.600 0.400 CB 1.573 6 residues pruned to eliminate duplicates Z: 6 7.589 2.000 0.295 0.469 0.800 0.600 CB 1.691 6 residues pruned to eliminate duplicates Z: 8 8.913 1.970 0.566 0.587 0.714 0.571 CB 1.406 8 residues pruned to eliminate duplicates Z: 8 6.698 1.864 0.441 0.477 0.714 0.571 CB 1.351 8 residues pruned to eliminate duplicates Z: 9 5.078 1.825 0.608 0.455 0.500 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 10 11.967 1.917 0.542 0.607 1.000 0.333 CB 1.219 6 residues pruned to eliminate duplicates Z: 10 13.264 2.064 0.801 0.755 0.889 0.556 CB 1.067 11 residues pruned to eliminate duplicates Z: 12 11.295 1.896 0.301 0.822 1.000 0.818 CB 1.044 12 residues pruned to eliminate duplicates Z: 15 10.604 2.049 0.056 0.572 0.929 0.571 CB 1.316 7 residues pruned to eliminate duplicates Z: 10 9.245 2.038 0.484 0.773 0.889 0.556 CB 0.901 10 residues pruned to eliminate duplicates Z: 11 5.792 2.079 0.263 0.420 0.700 0.300 CB 1.082 11 residues pruned to eliminate duplicates Z: 14 9.692 2.046 0.105 0.479 0.846 0.308 CB 1.434 21 residues pruned to eliminate duplicates Z: 10 7.017 2.035 0.436 0.579 0.667 0.556 CB 1.112 10 residues pruned to eliminate duplicates Z: 12 9.401 1.855 0.368 0.397 0.909 0.273 N 1.371 12 residues pruned to eliminate duplicates Z: 15 11.199 1.717 0.357 0.472 1.000 0.286 CB 1.322 16 residues pruned to eliminate duplicates Z: 11 7.380 1.771 0.549 0.480 0.900 0.300 CB 0.965 11 residues pruned to eliminate duplicates Z: 6 4.356 1.875 0.020 0.368 0.800 0.600 O 1.467 6 residues pruned to eliminate duplicates Z: 19 5.849 1.823 0.109 0.163 0.778 0.278 CB 1.323 16 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 9 E: 6 F: 7 G: 6 H: 7 I: 6 J: 9 K: 16 L: 24 CC for partial structure against native data = 10.45 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.299, Contrast = 0.504, Connect. = 0.642 for dens.mod. cycle 1 = 0.299, Contrast = 0.600, Connect. = 0.657 for dens.mod. cycle 2 = 0.299, Contrast = 0.626, Connect. = 0.688 for dens.mod. cycle 3 = 0.299, Contrast = 0.619, Connect. = 0.698 for dens.mod. cycle 4 = 0.299, Contrast = 0.614, Connect. = 0.705 for dens.mod. cycle 5 = 0.299, Contrast = 0.611, Connect. = 0.710 for dens.mod. cycle 6 = 0.299, Contrast = 0.608, Connect. = 0.714 for dens.mod. cycle 7 = 0.299, Contrast = 0.606, Connect. = 0.716 for dens.mod. cycle 8 = 0.299, Contrast = 0.604, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.601, Connect. = 0.720 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 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.813 2.035 0.440 0.569 0.667 0.500 CB 1.332 B: 7 8.061 1.988 0.974 0.305 0.667 0.333 N 1.563 C: 6 15.321 1.922 1.229 0.598 0.800 0.400 CB 1.821 D: 6 6.854 1.700 0.414 0.584 1.000 0.400 O 1.177 E: 8 3.953 1.714 0.461 0.234 0.571 0.571 CB 1.423 F: 7 2.994 1.734 0.337 0.246 0.500 0.333 CB 1.413 G: 6 8.806 2.022 -0.033 0.697 1.000 0.600 N 1.681 9 1.830 1.432 0.159 0.308 0.625 0.625 CB 0.772 ? H: 11 2.757 1.723 0.167 0.129 0.500 0.200 CB 1.378 I: 11 5.519 1.724 0.091 0.421 0.800 0.300 CB 1.260 J: 6 5.963 1.841 0.004 0.775 0.800 0.400 CB 1.414 K: 8 5.138 1.646 0.375 0.367 0.714 0.429 O 1.386 L: 6 5.258 1.299 0.434 0.748 1.000 0.600 CB 1.011 M: 6 3.882 1.720 0.238 0.380 0.800 0.600 CB 1.157 N: 6 4.767 1.553 0.497 0.292 0.800 0.400 CB 1.448 O: 6 3.935 1.850 0.026 0.294 0.800 0.400 CB 1.459 7 residues pruned to eliminate duplicates P: 9 4.811 1.425 0.425 0.405 0.750 0.625 O 1.234 Q: 7 5.341 1.402 0.428 0.651 1.000 0.667 CB 0.946 R: 7 12.220 2.382 0.357 0.673 1.000 1.000 CB 1.315 S: 9 4.664 1.611 -0.116 0.605 1.000 0.625 CB 1.047 T: 8 4.425 1.463 0.568 0.745 0.857 0.571 CB 0.683 5 residues pruned to eliminate duplicates U: 9 5.424 1.341 0.613 0.528 0.750 0.500 C 1.151 V: 6 5.734 1.899 0.255 0.519 0.800 0.400 CB 1.319 W: 6 2.107 1.554 0.670 0.262 0.600 0.400 CB 0.794 X: 6 2.970 1.637 -0.070 0.355 0.800 0.400 N 1.275 Y: 8 2.652 1.545 0.190 0.393 0.571 0.571 CB 1.068 Z: 9 3.601 1.634 0.241 0.203 0.625 0.375 CB 1.430 Z: 6 4.803 1.627 -0.006 0.591 1.000 0.600 O 1.216 6 1.701 1.949 -0.344 0.296 0.600 0.400 CB 1.247 ? Z: 6 3.485 1.674 0.501 0.201 0.600 0.400 N 1.474 Z: 10 4.204 1.775 0.270 0.268 0.778 0.556 CB 1.041 Z: 8 4.756 1.683 0.439 0.328 0.714 0.571 CB 1.255 Z: 8 3.720 1.414 0.105 0.440 0.857 0.429 CB 1.117 Z: 10 4.008 1.620 0.237 0.365 0.778 0.444 CB 0.992 Z: 8 2.394 1.603 0.273 0.202 0.571 0.286 O 1.105 6 1.942 1.185 0.325 0.293 0.800 0.600 N 0.873 ? Z: 11 6.222 1.847 0.538 0.325 0.700 0.400 CB 1.200 10 residues pruned to eliminate duplicates Z: 6 3.252 1.938 0.463 0.108 0.600 0.400 CB 1.407 Z: 9 2.701 1.635 0.630 0.215 0.500 0.250 N 1.002 Z: 7 3.999 1.419 0.498 0.248 0.833 0.333 O 1.232 Z: 7 4.630 1.182 0.580 0.699 1.000 0.667 O 0.844 7 1.953 1.762 0.400 0.199 0.333 0.167 N 1.388 ? 6 1.734 1.381 0.695 0.294 0.400 0.200 N 1.043 ? 6 1.921 1.627 -0.149 0.296 0.800 0.200 CB 0.974 ? Z: 6 5.835 1.876 0.708 0.322 0.600 0.400 O 1.653 Z: 9 2.830 1.512 0.419 0.313 0.750 0.500 CB 0.765 Z: 6 2.038 1.441 -0.114 0.327 0.800 0.600 CB 1.080 Z: 11 5.272 1.770 0.355 0.279 0.600 0.300 CB 1.488 Z: 12 5.983 1.595 0.324 0.256 0.818 0.273 O 1.381 6 1.984 1.330 0.564 0.368 0.600 0.400 CB 0.818 ? Z: 6 3.727 1.705 0.401 0.263 0.800 0.400 CB 1.143 Z: 8 5.086 1.605 0.481 0.287 0.857 0.286 N 1.199 Z: 7 3.956 1.634 0.241 0.358 1.000 0.500 CB 0.928 Z: 6 4.552 1.186 1.047 0.677 0.800 0.400 C 0.891 Z: 6 3.471 1.352 0.420 0.565 0.800 0.600 CB 0.949 Z: 8 5.630 1.800 0.176 0.295 0.857 0.429 CB 1.476 6 residues pruned to eliminate duplicates 7 1.958 1.642 -0.111 0.118 0.833 0.500 N 1.062 ? Z: 9 3.588 1.494 0.734 0.343 0.625 0.500 CB 0.929 Using tripeptides from previous cycle as seeds Z: 7 4.768 1.631 -0.019 0.325 1.000 0.833 CB 1.474 7 residues pruned to eliminate duplicates Z: 6 4.185 1.479 0.310 0.678 0.800 0.400 CB 1.024 Z: 7 4.448 1.325 0.364 0.528 0.833 0.500 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 2.526 1.242 0.822 0.648 0.800 0.600 CB 0.543 Z: 6 2.909 1.633 0.259 0.216 0.800 0.200 O 1.105 Z: 6 4.881 1.627 0.814 0.381 0.800 0.600 CB 1.050 Z: 6 2.650 2.061 0.309 0.245 0.400 0.200 O 1.474 6 residues pruned to eliminate duplicates Z: 7 2.689 1.541 0.287 0.154 0.667 0.167 CB 1.270 Z: 6 3.028 1.498 0.434 0.252 0.800 0.400 CB 1.048 Z: 8 5.198 1.837 0.258 0.667 0.714 0.571 CB 1.020 Z: 9 11.238 1.823 0.412 0.720 1.000 0.500 CB 1.265 8 residues pruned to eliminate duplicates Z: 8 8.919 1.769 0.329 0.782 1.000 0.571 CB 1.118 7 residues pruned to eliminate duplicates Z: 9 8.510 1.687 0.627 0.550 0.875 0.625 CB 1.193 10 residues pruned to eliminate duplicates Z: 6 11.601 2.081 0.369 0.700 1.000 0.600 CB 1.517 6 residues pruned to eliminate duplicates Z: 8 5.412 1.950 0.361 0.224 0.857 0.143 CB 1.243 8 residues pruned to eliminate duplicates Z: 6 4.594 1.764 0.364 0.407 0.600 0.400 CB 1.569 Z: 6 4.707 1.860 0.186 0.762 0.800 0.600 O 0.945 Z: 9 6.675 1.743 0.226 0.485 1.000 0.750 O 1.121 6 residues pruned to eliminate duplicates Z: 7 3.230 1.774 0.094 0.619 0.833 0.667 O 0.729 7 residues pruned to eliminate duplicates Z: 16 4.815 1.646 0.198 0.270 0.600 0.400 CB 1.365 10 residues pruned to eliminate duplicates Z: 8 5.923 1.749 0.477 0.573 0.714 0.571 O 1.131 9 residues pruned to eliminate duplicates Z: 10 9.230 1.801 0.971 0.685 0.889 0.667 CB 0.823 Z: 9 13.912 2.234 0.421 0.742 0.875 0.500 CB 1.425 9 residues pruned to eliminate duplicates Z: 10 6.762 2.054 0.004 0.726 1.000 0.556 CB 0.892 10 residues pruned to eliminate duplicates Z: 9 11.819 1.994 0.195 0.857 1.000 0.875 CB 1.292 9 residues pruned to eliminate duplicates Z: 8 10.705 2.422 0.375 0.842 0.857 0.714 CB 1.056 8 residues pruned to eliminate duplicates Z: 11 8.044 2.254 0.229 0.520 0.700 0.400 CB 1.287 11 residues pruned to eliminate duplicates Z: 6 9.687 2.226 0.345 0.650 1.000 0.600 CB 1.258 6 residues pruned to eliminate duplicates Z: 8 9.390 1.993 0.470 0.649 0.714 0.286 N 1.476 8 residues pruned to eliminate duplicates Z: 7 10.239 2.056 0.572 0.711 0.833 0.333 CB 1.281 7 residues pruned to eliminate duplicates Z: 22 5.488 1.735 0.240 0.281 0.667 0.190 CB 1.068 Z: 6 4.511 1.562 -0.023 0.511 1.000 0.600 N 1.308 6 residues pruned to eliminate duplicates Z: 6 2.470 1.779 0.091 0.374 0.800 0.400 CB 0.814 87 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 9 E: 8 F: 7 G: 6 H: 6 I: 6 J: 6 K: 9 L: 6 CC for partial structure against native data = 10.22 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.299, Contrast = 0.512, Connect. = 0.643 for dens.mod. cycle 1 = 0.299, Contrast = 0.607, Connect. = 0.665 for dens.mod. cycle 2 = 0.299, Contrast = 0.635, Connect. = 0.693 for dens.mod. cycle 3 = 0.299, Contrast = 0.627, Connect. = 0.702 for dens.mod. cycle 4 = 0.299, Contrast = 0.620, Connect. = 0.706 for dens.mod. cycle 5 = 0.299, Contrast = 0.615, Connect. = 0.710 for dens.mod. cycle 6 = 0.299, Contrast = 0.611, Connect. = 0.713 for dens.mod. cycle 7 = 0.299, Contrast = 0.608, Connect. = 0.715 for dens.mod. cycle 8 = 0.299, Contrast = 0.606, Connect. = 0.717 for dens.mod. cycle 9 = 0.299, Contrast = 0.604, Connect. = 0.718 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1062 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: 9 6.333 2.065 0.651 0.609 0.625 0.500 CB 0.947 B: 7 6.326 1.898 0.538 0.638 0.667 0.333 O 1.167 C: 8 4.466 1.672 0.559 0.194 0.714 0.286 N 1.306 D: 8 8.100 1.550 0.442 0.810 0.857 0.714 CB 1.220 E: 8 3.048 1.478 0.554 0.522 0.857 0.571 CB 0.573 F: 6 12.724 2.038 0.685 0.745 0.800 0.800 CB 1.664 G: 7 4.462 1.979 0.341 0.368 0.667 0.333 CB 1.186 H: 7 5.399 1.881 0.313 0.547 0.500 0.167 N 1.705 I: 6 3.339 1.964 0.530 0.483 0.400 0.000 CB 1.264 J: 7 8.555 1.727 0.406 0.814 1.000 1.000 CB 1.095 K: 7 5.018 1.720 0.501 0.302 0.667 0.500 N 1.485 L: 7 4.637 1.739 0.021 0.558 0.667 0.667 N 1.511 M: 7 4.805 1.641 0.444 0.389 0.667 0.333 CB 1.397 N: 6 5.617 2.047 0.210 0.693 0.600 0.400 CB 1.417 O: 8 7.471 1.601 0.495 0.673 1.000 0.857 CB 1.005 8 residues pruned to eliminate duplicates P: 9 6.483 1.673 0.369 0.705 0.625 0.250 O 1.328 14 residues pruned to eliminate duplicates Q: 10 8.293 2.036 0.426 0.537 0.778 0.333 CB 1.180 R: 6 3.748 1.585 0.803 0.365 0.600 0.400 N 1.130 S: 7 2.500 1.406 0.324 0.249 0.667 0.500 CB 1.097 T: 9 10.644 1.957 0.868 0.765 0.875 0.375 CB 0.930 9 residues pruned to eliminate duplicates U: 7 7.270 1.637 0.343 0.591 0.833 0.667 CB 1.484 V: 6 3.848 1.709 0.193 0.375 0.800 0.400 N 1.207 W: 10 4.121 1.716 0.414 0.268 0.556 0.333 N 1.326 X: 8 2.813 1.477 0.101 0.211 0.857 0.571 CB 1.073 Y: 9 8.370 1.928 0.895 0.443 0.750 0.375 CB 1.145 Z: 6 3.020 1.399 0.646 0.100 0.800 0.600 CB 1.222 Z: 6 3.631 1.554 0.264 0.304 0.800 0.600 CB 1.286 Z: 8 3.728 1.529 0.311 0.268 0.714 0.571 CB 1.281 Z: 7 7.210 2.029 0.474 0.395 0.667 0.500 N 1.650 6 residues pruned to eliminate duplicates Z: 8 4.252 1.520 0.392 0.272 0.857 0.143 CB 1.147 6 1.947 1.844 -0.465 0.324 1.000 0.400 CB 1.072 ? 6 1.170 1.377 0.474 0.115 0.600 0.200 CB 0.699 ? Z: 7 2.344 1.297 0.694 0.131 0.667 0.167 CB 1.036 Z: 8 2.641 1.536 0.447 0.230 0.571 0.429 CB 1.076 Z: 8 6.306 1.527 0.466 0.492 0.857 0.571 O 1.253 Z: 7 3.834 1.830 0.173 0.295 0.667 0.500 CB 1.375 8 residues pruned to eliminate duplicates Z: 7 6.294 1.163 0.686 0.757 1.000 0.500 CB 1.042 Z: 12 5.028 1.790 0.736 0.175 0.636 0.273 CB 1.135 Z: 7 3.390 1.621 0.293 0.264 0.667 0.333 CB 1.296 Z: 8 3.678 1.774 0.364 0.210 0.571 0.286 O 1.416 Z: 8 2.904 1.368 0.643 0.278 0.857 0.571 CB 0.732 Z: 9 2.857 1.493 0.515 0.184 0.500 0.250 N 1.305 Z: 6 3.223 1.654 0.265 0.387 0.800 0.600 O 0.971 6 1.849 1.648 -0.030 0.314 0.600 0.600 CB 1.059 ? Z: 7 3.302 1.815 0.166 0.242 0.667 0.333 CB 1.287 Z: 6 2.265 1.671 0.097 0.168 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates 7 1.055 1.612 0.276 0.245 0.500 0.333 CB 0.562 ? Z: 8 6.463 1.717 0.842 0.520 0.714 0.571 CB 1.061 Z: 9 4.559 1.666 0.263 0.300 0.625 0.375 CB 1.533 6 0.648 1.215 -0.013 0.299 0.800 0.400 CB 0.378 ? Z: 8 2.475 1.396 0.065 0.297 0.714 0.286 CB 1.106 Z: 8 2.643 1.285 0.336 0.304 0.714 0.286 O 1.013 Z: 6 4.143 1.190 0.441 0.771 1.000 0.400 N 0.850 Z: 6 2.221 1.404 0.606 0.306 0.600 0.600 CB 0.911 Z: 9 3.024 1.497 0.605 0.435 0.750 0.500 CB 0.634 Z: 8 4.915 1.705 0.596 0.415 0.714 0.143 CB 1.044 5 residues pruned to eliminate duplicates Z: 9 3.280 1.567 0.340 0.171 0.625 0.250 CB 1.315 Z: 7 2.788 1.456 0.265 0.216 0.667 0.333 N 1.295 Z: 9 5.814 2.047 0.594 0.237 0.750 0.500 CB 1.140 Z: 8 4.045 1.752 0.257 0.328 0.571 0.429 CB 1.468 Z: 7 2.143 1.160 0.461 0.390 0.667 0.500 CB 0.870 Using tripeptides from previous cycle as seeds Z: 6 5.028 1.425 0.548 0.462 1.000 0.400 CB 1.060 6 1.941 1.374 0.051 0.294 0.800 0.200 CB 0.946 ? Z: 6 7.493 1.420 0.627 0.820 1.000 1.000 CB 1.099 Z: 7 4.994 2.009 -0.024 0.667 0.833 0.167 CB 1.069 Z: 6 4.358 1.831 0.232 0.743 0.600 0.400 O 1.159 6 residues pruned to eliminate duplicates Z: 7 8.079 2.230 0.610 0.494 0.833 0.500 CB 1.109 Z: 8 4.959 2.196 0.821 0.457 0.571 0.286 CB 0.857 Z: 6 11.272 2.313 0.699 0.861 0.800 0.800 CB 1.178 8 residues pruned to eliminate duplicates Z: 8 11.293 2.132 0.808 0.605 0.714 0.429 CB 1.402 7 residues pruned to eliminate duplicates Z: 7 7.527 2.048 0.493 0.313 0.833 0.833 CB 1.483 8 residues pruned to eliminate duplicates Z: 7 16.152 2.465 0.851 0.687 1.000 1.000 CB 1.218 7 residues pruned to eliminate duplicates Z: 6 4.351 2.033 0.066 0.375 0.800 0.400 CB 1.282 Z: 7 10.246 1.833 0.313 0.765 1.000 0.833 O 1.374 14 residues pruned to eliminate duplicates Z: 9 9.988 1.509 0.732 0.752 1.000 0.750 CB 1.079 8 residues pruned to eliminate duplicates Z: 8 9.089 1.614 0.602 0.749 1.000 0.857 CB 1.064 8 residues pruned to eliminate duplicates 6 1.516 1.411 0.613 0.173 0.600 0.000 N 0.738 ? Z: 14 3.106 1.441 0.258 0.173 0.615 0.308 CB 1.147 Z: 6 2.472 1.295 0.537 0.537 0.600 0.200 CB 0.893 6 residues pruned to eliminate duplicates Z: 6 6.025 1.310 0.934 0.752 0.800 0.400 C 1.062 14 residues pruned to eliminate duplicates Z: 6 4.033 1.725 0.407 0.365 0.800 0.400 CB 1.073 Z: 8 11.141 1.905 0.335 0.763 1.000 0.714 CB 1.311 6 residues pruned to eliminate duplicates Z: 9 11.131 1.839 0.288 0.735 1.000 0.500 CB 1.346 9 residues pruned to eliminate duplicates Z: 7 15.836 2.018 0.526 0.736 1.000 0.500 O 1.700 7 residues pruned to eliminate duplicates Z: 13 7.483 1.665 0.593 0.444 0.667 0.333 CB 1.295 Z: 7 15.463 2.017 0.826 0.691 1.000 0.833 CB 1.440 21 residues pruned to eliminate duplicates Z: 7 13.924 1.986 0.751 0.725 1.000 0.667 CB 1.335 7 residues pruned to eliminate duplicates Z: 6 3.473 1.611 0.214 0.448 0.800 0.600 CB 1.046 Z: 7 3.588 1.295 0.708 0.467 0.667 0.333 CB 1.027 6 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 8 E: 8 F: 8 G: 12 H: 7 I: 6 J: 6 K: 6 L: 13 M: 7 CC for partial structure against native data = 12.65 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.299, Contrast = 0.495, Connect. = 0.638 for dens.mod. cycle 1 = 0.299, Contrast = 0.575, Connect. = 0.663 for dens.mod. cycle 2 = 0.299, Contrast = 0.609, Connect. = 0.694 for dens.mod. cycle 3 = 0.299, Contrast = 0.605, Connect. = 0.701 for dens.mod. cycle 4 = 0.299, Contrast = 0.602, Connect. = 0.706 for dens.mod. cycle 5 = 0.299, Contrast = 0.600, Connect. = 0.711 for dens.mod. cycle 6 = 0.299, Contrast = 0.598, Connect. = 0.713 for dens.mod. cycle 7 = 0.299, Contrast = 0.596, Connect. = 0.716 for dens.mod. cycle 8 = 0.299, Contrast = 0.596, Connect. = 0.717 for dens.mod. cycle 9 = 0.299, Contrast = 0.593, Connect. = 0.720 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 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 4.945 1.800 0.047 0.291 0.750 0.417 CB 1.278 B: 6 12.530 2.202 0.571 0.881 1.000 1.000 CB 1.173 C: 9 8.421 1.918 0.380 0.386 0.750 0.375 O 1.691 D: 6 3.068 1.900 0.244 0.640 0.400 0.400 O 1.273 E: 10 8.604 1.795 0.302 0.662 1.000 0.889 CB 1.056 F: 12 4.771 1.867 0.131 0.350 0.545 0.273 CB 1.468 9 residues pruned to eliminate duplicates G: 6 4.131 1.768 0.468 0.517 0.600 0.600 CB 1.166 H: 6 3.534 1.894 0.197 0.232 0.800 0.200 N 1.191 7 residues pruned to eliminate duplicates I: 6 3.522 1.795 0.281 0.536 0.600 0.400 CB 1.101 J: 6 14.106 2.341 0.495 0.502 1.000 0.600 N 1.798 6 1.138 1.521 0.214 0.285 0.400 0.200 CB 0.878 ? K: 6 3.729 1.599 0.203 0.776 0.800 0.800 CB 0.849 L: 7 3.135 1.748 0.090 0.579 0.667 0.500 CB 0.934 M: 6 2.967 1.677 0.700 0.296 0.400 0.400 O 1.461 6 1.894 1.616 -0.127 0.386 0.800 0.600 CB 0.847 ? N: 7 2.789 1.304 0.413 0.301 0.667 0.333 CA 1.158 O: 11 2.143 1.595 0.092 0.275 0.700 0.200 CB 0.717 P: 7 4.409 1.730 0.042 0.388 1.000 0.333 CB 1.124 10 residues pruned to eliminate duplicates 6 1.269 1.480 0.337 0.419 0.600 0.400 CB 0.520 ? Q: 6 2.170 1.693 1.235 0.286 0.600 0.200 CB 0.543 R: 6 4.658 1.502 0.288 0.307 1.000 0.600 N 1.334 S: 7 2.651 1.580 -0.263 0.466 0.833 0.500 C 1.155 T: 7 4.270 1.437 0.614 0.390 0.667 0.500 CB 1.267 6 0.946 1.557 0.732 0.137 0.200 0.000 CB 1.232 ? U: 7 6.215 1.663 0.043 0.606 1.000 0.667 CB 1.323 V: 6 6.020 1.774 0.151 0.503 1.000 0.200 CB 1.314 W: 6 12.084 1.669 0.660 0.717 1.000 0.600 CA 1.603 6 residues pruned to eliminate duplicates X: 7 6.631 1.721 0.282 0.692 0.833 0.667 CB 1.235 Y: 9 7.075 1.627 0.284 0.432 1.000 0.375 N 1.285 Z: 10 8.279 1.675 0.440 0.615 0.889 0.444 CB 1.154 6 residues pruned to eliminate duplicates Z: 6 6.647 2.081 0.473 0.400 0.600 0.400 CB 1.797 6 1.597 1.658 0.281 0.287 0.400 0.400 CB 1.068 ? Z: 9 4.527 1.288 0.591 0.652 0.875 0.875 N 0.775 6 1.477 1.650 0.078 0.291 0.400 0.400 CB 1.174 ? Z: 7 3.498 1.723 0.175 0.214 0.833 0.500 CB 1.186 8 residues pruned to eliminate duplicates Z: 6 4.196 1.504 -0.133 0.604 1.000 0.600 CB 1.304 Z: 6 5.219 1.618 0.215 0.609 0.800 0.200 CB 1.339 Z: 11 3.377 1.481 0.304 0.243 0.700 0.200 CB 1.064 11 residues pruned to eliminate duplicates Z: 6 5.977 1.589 0.144 0.577 1.000 0.600 CB 1.365 Z: 6 6.151 1.475 0.816 0.776 0.800 0.400 O 1.006 Z: 6 4.795 1.522 0.483 0.358 1.000 0.600 O 1.107 Z: 7 3.241 1.448 0.631 0.294 0.667 0.333 CB 1.058 Z: 10 3.739 1.616 0.258 0.233 0.667 0.222 N 1.254 Z: 6 2.092 1.670 0.120 0.266 0.600 0.600 CB 1.089 Z: 6 2.858 1.477 0.524 0.414 0.600 0.400 CB 1.035 Z: 6 7.854 1.397 0.519 0.837 1.000 0.800 N 1.237 Z: 7 2.276 1.720 0.307 0.264 0.500 0.167 O 1.082 Z: 8 5.079 1.411 0.642 0.777 0.857 0.429 CB 0.757 Z: 8 3.312 1.728 0.191 0.307 0.714 0.286 CB 1.056 Z: 6 4.423 1.549 0.500 0.565 0.800 0.800 CB 0.999 Z: 6 2.143 1.131 1.143 0.363 0.600 0.400 CB 0.764 Z: 8 5.408 1.516 0.807 0.288 0.857 0.429 CB 1.104 Z: 6 2.578 1.499 0.093 0.397 0.800 0.400 CB 0.980 Z: 6 5.700 1.699 0.208 0.499 0.800 0.400 N 1.554 Z: 7 2.552 1.664 0.172 0.241 0.667 0.333 O 1.082 Using tripeptides from previous cycle as seeds Z: 7 7.711 2.012 0.310 0.521 0.833 0.167 CB 1.404 6 residues pruned to eliminate duplicates Z: 6 4.917 1.916 0.196 0.731 0.600 0.200 CB 1.299 6 residues pruned to eliminate duplicates Z: 7 6.761 2.156 0.304 0.562 0.667 0.000 N 1.386 Z: 6 3.821 1.250 0.428 0.435 1.000 0.800 O 1.024 Z: 9 2.688 1.537 0.339 0.239 0.500 0.375 CB 1.249 Z: 6 2.872 1.439 0.119 0.301 1.000 0.400 CB 0.996 Z: 8 3.097 1.334 0.511 0.282 0.714 0.429 N 1.039 8 residues pruned to eliminate duplicates Z: 6 4.681 1.745 0.536 0.319 0.600 0.400 CB 1.590 Z: 6 7.532 1.653 0.419 0.801 1.000 0.600 CB 1.103 Z: 6 6.582 1.731 0.318 0.828 0.800 0.600 CB 1.214 5 residues pruned to eliminate duplicates Z: 6 4.111 1.807 -0.037 0.656 0.800 0.600 O 1.142 6 residues pruned to eliminate duplicates Z: 8 3.524 1.760 0.644 0.447 0.714 0.429 CB 0.680 8 residues pruned to eliminate duplicates Z: 8 13.173 2.234 0.806 0.359 1.000 0.571 CB 1.437 Z: 7 8.697 2.198 0.966 0.467 0.667 0.500 CB 1.275 7 residues pruned to eliminate duplicates Z: 9 5.833 2.228 0.198 0.424 0.750 0.750 CB 1.114 9 residues pruned to eliminate duplicates Z: 10 6.032 1.802 1.021 0.115 0.667 0.222 CB 1.347 8 residues pruned to eliminate duplicates Z: 6 5.117 1.534 0.608 0.682 0.800 0.200 O 0.981 Z: 7 8.320 1.967 1.023 0.505 0.667 0.333 CB 1.274 Z: 8 9.131 1.922 0.625 0.394 0.857 0.429 CB 1.442 12 residues pruned to eliminate duplicates Z: 7 12.164 1.981 0.560 0.672 1.000 0.667 CB 1.371 10 residues pruned to eliminate duplicates Z: 7 11.086 1.985 0.461 0.687 1.000 0.500 CB 1.315 7 residues pruned to eliminate duplicates Z: 7 6.592 2.084 0.644 0.274 0.667 0.500 CB 1.522 7 residues pruned to eliminate duplicates 77 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 10 D: 6 E: 7 F: 8 G: 6 H: 7 I: 7 J: 7 CC for partial structure against native data = 8.09 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.299, Contrast = 0.475, Connect. = 0.630 for dens.mod. cycle 1 = 0.299, Contrast = 0.559, Connect. = 0.644 for dens.mod. cycle 2 = 0.299, Contrast = 0.583, Connect. = 0.676 for dens.mod. cycle 3 = 0.299, Contrast = 0.581, Connect. = 0.686 for dens.mod. cycle 4 = 0.299, Contrast = 0.580, Connect. = 0.695 for dens.mod. cycle 5 = 0.299, Contrast = 0.579, Connect. = 0.701 for dens.mod. cycle 6 = 0.299, Contrast = 0.578, Connect. = 0.706 for dens.mod. cycle 7 = 0.299, Contrast = 0.577, Connect. = 0.709 for dens.mod. cycle 8 = 0.299, Contrast = 0.577, Connect. = 0.714 for dens.mod. cycle 9 = 0.299, Contrast = 0.575, Connect. = 0.716 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 299 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.166 1.805 0.473 0.738 0.800 0.600 O 1.387 B: 14 11.070 1.839 0.462 0.362 0.846 0.308 CB 1.566 C: 8 11.007 1.775 0.371 0.680 1.000 0.714 CB 1.449 D: 9 8.550 1.709 0.552 0.777 0.750 0.625 CB 1.190 E: 11 6.043 1.846 0.100 0.352 0.800 0.600 O 1.382 11 residues pruned to eliminate duplicates F: 8 5.303 1.695 0.814 0.244 0.571 0.429 CB 1.533 G: 6 5.749 1.700 0.257 0.463 1.000 0.600 CB 1.250 H: 7 7.143 1.853 0.069 0.630 1.000 0.500 N 1.303 I: 11 2.875 1.741 -0.035 0.245 0.600 0.200 CB 1.210 11 residues pruned to eliminate duplicates J: 15 5.555 1.722 0.280 0.319 0.643 0.643 CB 1.278 15 residues pruned to eliminate duplicates K: 6 5.872 1.471 0.736 0.748 0.800 0.400 O 1.030 L: 6 2.449 1.919 -0.055 0.403 0.600 0.400 CB 1.115 M: 8 5.629 1.953 -0.062 0.402 0.857 0.429 CB 1.501 6 residues pruned to eliminate duplicates N: 9 5.141 1.752 0.475 0.168 0.750 0.500 CB 1.404 O: 8 3.988 1.479 0.324 0.262 0.714 0.286 O 1.414 P: 7 6.334 1.583 0.636 0.205 1.000 0.667 CA 1.415 Q: 8 3.241 1.846 0.000 0.217 0.714 0.429 CB 1.295 8 residues pruned to eliminate duplicates R: 7 3.485 1.654 0.693 0.149 0.667 0.167 O 1.174 S: 6 6.177 1.872 0.109 0.605 0.800 0.600 CB 1.506 5 residues pruned to eliminate duplicates T: 6 5.032 1.696 0.751 0.449 0.600 0.400 CB 1.331 U: 6 4.880 1.383 0.976 0.754 0.800 0.800 CB 0.796 V: 8 2.833 1.634 0.066 0.179 0.714 0.571 CB 1.266 W: 6 5.787 1.917 0.331 0.718 1.000 0.600 CB 0.833 X: 6 5.982 2.033 0.600 0.285 0.600 0.400 O 1.746 Y: 8 4.331 1.674 0.012 0.455 0.857 0.429 CB 1.181 Z: 6 3.412 1.882 0.038 0.290 0.600 0.600 O 1.648 Z: 6 6.346 1.983 0.349 0.292 0.800 0.600 O 1.675 Z: 6 3.230 1.875 0.118 0.110 0.800 0.200 O 1.413 Z: 6 3.010 1.544 0.374 0.459 0.800 0.600 CB 0.827 Z: 6 4.953 1.220 0.909 0.558 1.000 0.600 CB 0.898 Z: 6 2.757 1.638 0.177 0.250 0.800 0.600 CB 1.067 Z: 6 2.232 1.587 0.084 0.262 0.800 0.600 O 0.952 Z: 6 5.091 1.466 0.847 0.487 0.800 0.600 CB 1.065 Z: 6 4.679 1.153 0.705 0.724 1.000 0.800 O 0.870 Z: 6 4.397 1.460 0.463 0.448 0.800 0.600 CB 1.213 Z: 9 4.458 1.761 0.129 0.320 0.750 0.375 N 1.289 Z: 12 5.104 1.625 0.422 0.290 0.636 0.273 N 1.325 9 residues pruned to eliminate duplicates Z: 6 2.926 1.413 0.162 0.466 0.800 0.600 N 1.031 Z: 10 3.451 1.616 0.253 0.280 0.667 0.444 CB 1.093 6 residues pruned to eliminate duplicates 6 1.419 1.350 -0.100 0.290 0.600 0.400 O 1.102 ? 11 1.872 1.509 0.180 0.263 0.500 0.400 CB 0.871 ? Z: 9 5.119 1.456 0.857 0.293 0.750 0.375 O 1.126 Z: 10 7.153 1.712 0.461 0.358 0.778 0.333 CB 1.428 Z: 8 3.026 1.644 0.061 0.355 0.714 0.429 CB 1.074 Z: 9 6.070 1.679 0.326 0.337 0.750 0.500 O 1.536 Z: 6 4.739 1.450 0.163 0.729 1.000 0.600 N 1.022 Z: 6 3.279 1.650 0.445 0.235 0.800 0.600 O 1.047 Z: 6 2.491 1.338 0.048 0.472 0.800 0.600 CB 1.022 Z: 15 4.989 1.718 0.146 0.305 0.714 0.357 CB 1.178 8 residues pruned to eliminate duplicates Z: 7 2.874 1.617 0.180 0.200 0.667 0.167 N 1.318 Z: 11 5.887 1.651 0.518 0.380 0.700 0.600 CB 1.206 2 residues pruned to eliminate duplicates Z: 6 6.931 1.571 0.687 0.533 0.800 0.400 N 1.415 Z: 6 2.480 1.694 0.296 0.212 0.800 0.400 O 0.887 Z: 6 2.247 1.485 0.587 0.276 0.600 0.400 O 0.916 Z: 6 2.758 1.759 0.222 0.189 0.600 0.200 N 1.389 Z: 7 3.691 1.689 0.548 0.832 0.833 0.500 CB 0.519 Z: 9 4.729 1.486 0.179 0.426 0.875 0.375 N 1.177 Z: 6 3.217 1.064 0.404 0.842 1.000 0.800 CB 0.718 Z: 9 2.070 1.463 0.352 0.226 0.625 0.250 CB 0.816 Z: 7 3.747 1.380 0.423 0.366 0.833 0.333 CB 1.079 Z: 9 6.839 1.494 0.322 0.494 1.000 0.500 N 1.232 Z: 10 4.725 1.656 0.454 0.169 0.667 0.111 O 1.468 Z: 8 6.934 1.351 1.173 0.562 0.857 0.571 CB 0.981 Z: 8 3.631 1.338 0.775 0.480 0.571 0.286 N 1.032 Z: 8 3.653 1.841 0.395 0.152 0.571 0.286 CB 1.442 7 1.653 1.298 -0.062 0.337 0.667 0.667 CB 0.993 ? Using tripeptides from previous cycle as seeds Z: 6 5.704 2.123 0.293 0.399 0.600 0.200 CB 1.723 6 residues pruned to eliminate duplicates Z: 16 5.219 1.766 0.365 0.223 0.533 0.267 CB 1.449 16 residues pruned to eliminate duplicates Z: 12 7.258 1.829 0.283 0.379 0.727 0.545 O 1.458 12 residues pruned to eliminate duplicates Z: 11 8.930 1.952 0.102 0.487 0.800 0.600 CB 1.663 11 residues pruned to eliminate duplicates Z: 9 8.456 2.033 0.391 0.341 0.750 0.500 CB 1.676 9 residues pruned to eliminate duplicates Z: 6 4.172 1.595 0.450 0.269 0.800 0.400 N 1.311 4 residues pruned to eliminate duplicates Z: 8 5.087 1.460 1.081 0.424 0.714 0.429 CB 0.958 Z: 6 5.424 1.387 0.659 0.696 1.000 0.400 CB 0.881 6 residues pruned to eliminate duplicates Z: 6 7.409 1.557 0.796 0.653 0.800 0.400 CB 1.284 6 residues pruned to eliminate duplicates Z: 6 3.910 1.392 0.633 0.531 0.800 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 7 3.680 1.829 0.047 0.279 0.667 0.167 CB 1.510 Z: 8 5.802 1.336 0.776 0.495 1.000 0.571 CB 0.929 7 residues pruned to eliminate duplicates Z: 7 9.175 2.114 0.496 0.661 0.667 0.000 CB 1.529 Z: 6 11.118 2.243 0.581 0.802 0.600 0.000 CB 1.795 7 residues pruned to eliminate duplicates Z: 6 5.507 1.751 0.309 0.814 1.000 1.000 CB 0.818 6 residues pruned to eliminate duplicates Z: 7 6.518 1.813 0.470 0.350 0.833 0.167 CB 1.411 6 residues pruned to eliminate duplicates Z: 8 8.804 1.577 0.991 0.543 0.714 0.571 O 1.422 5 residues pruned to eliminate duplicates Z: 7 10.722 2.058 0.132 0.694 1.000 0.667 CB 1.574 15 residues pruned to eliminate duplicates Z: 7 13.289 2.075 0.453 0.700 1.000 0.500 CB 1.499 7 residues pruned to eliminate duplicates Z: 8 15.484 1.970 0.477 0.740 1.000 0.286 CB 1.622 8 residues pruned to eliminate duplicates Z: 7 12.401 2.140 0.228 0.656 1.000 0.333 CB 1.667 7 residues pruned to eliminate duplicates Z: 9 7.977 1.805 0.486 0.392 0.750 0.250 O 1.573 9 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 8 D: 14 E: 17 F: 6 G: 8 H: 6 I: 10 J: 8 CC for partial structure against native data = 10.71 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.299, Contrast = 0.480, Connect. = 0.644 for dens.mod. cycle 1 = 0.299, Contrast = 0.559, Connect. = 0.664 for dens.mod. cycle 2 = 0.299, Contrast = 0.590, Connect. = 0.691 for dens.mod. cycle 3 = 0.299, Contrast = 0.589, Connect. = 0.700 for dens.mod. cycle 4 = 0.299, Contrast = 0.588, Connect. = 0.705 for dens.mod. cycle 5 = 0.299, Contrast = 0.588, Connect. = 0.709 for dens.mod. cycle 6 = 0.299, Contrast = 0.589, Connect. = 0.713 for dens.mod. cycle 7 = 0.299, Contrast = 0.589, Connect. = 0.716 for dens.mod. cycle 8 = 0.299, Contrast = 0.588, 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) 1086 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 306 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.186 2.125 0.335 0.312 0.600 0.600 C 2.002 B: 7 6.933 2.205 0.093 0.612 0.833 0.333 CB 1.268 C: 6 7.131 2.068 0.068 0.622 0.800 0.400 CB 1.609 D: 10 8.829 2.212 -0.075 0.388 0.889 0.444 CB 1.822 E: 6 4.181 2.113 0.293 0.357 0.600 0.400 CB 1.332 F: 10 10.698 2.132 0.351 0.385 0.778 0.444 CB 1.799 10 residues pruned to eliminate duplicates G: 7 4.794 1.915 -0.155 0.463 0.833 0.333 CB 1.507 H: 10 6.361 1.573 0.252 0.541 0.778 0.444 N 1.331 I: 7 6.438 1.833 0.741 0.402 0.667 0.500 CB 1.369 J: 8 4.676 1.679 0.183 0.447 0.714 0.286 CB 1.315 K: 10 3.605 1.990 0.039 0.235 0.667 0.222 CB 1.187 9 residues pruned to eliminate duplicates L: 7 3.728 1.446 0.192 0.438 0.833 0.500 N 1.130 M: 6 8.956 1.905 0.446 0.646 0.800 0.600 O 1.586 N: 15 8.134 1.777 0.313 0.379 0.857 0.286 CB 1.237 O: 7 6.833 2.024 0.131 0.364 0.833 0.333 CB 1.693 P: 6 3.714 1.621 0.540 0.753 1.000 0.800 CB 0.531 Q: 7 4.875 1.549 0.262 0.790 0.833 0.667 CB 0.947 R: 10 3.547 1.779 0.029 0.228 0.667 0.444 CB 1.332 S: 10 8.982 1.898 0.190 0.514 0.889 0.667 CB 1.470 T: 10 5.315 1.876 0.215 0.290 0.667 0.222 CB 1.475 U: 8 4.608 1.970 -0.063 0.545 0.857 0.429 CB 1.053 8 residues pruned to eliminate duplicates V: 8 5.408 2.033 0.282 0.311 0.714 0.571 CB 1.355 W: 10 4.716 1.954 0.414 0.198 0.556 0.333 CB 1.466 9 residues pruned to eliminate duplicates X: 7 3.592 1.675 0.023 0.311 1.000 0.333 CB 1.055 Y: 9 4.939 1.736 0.733 0.343 0.500 0.125 O 1.377 Z: 6 3.077 1.652 1.048 0.833 1.000 1.000 CB 0.305 Z: 7 2.258 1.815 -0.233 0.355 0.667 0.333 CB 1.161 Z: 8 5.526 2.035 0.261 0.503 0.714 0.429 CB 1.136 Z: 7 3.253 1.868 0.230 0.249 0.500 0.333 CB 1.543 Z: 7 8.372 2.007 0.299 0.494 0.833 0.667 CB 1.582 Z: 8 5.895 1.726 0.488 0.276 0.714 0.429 N 1.564 7 residues pruned to eliminate duplicates Z: 6 4.193 1.605 0.502 0.573 0.800 0.400 CB 0.907 6 1.986 1.383 0.256 0.518 0.600 0.400 CB 0.837 ? Z: 8 8.359 1.640 0.565 0.700 0.714 0.571 N 1.436 Z: 6 7.407 1.948 0.204 0.646 0.800 0.600 C 1.541 Z: 7 3.980 1.564 0.490 0.399 0.667 0.500 N 1.164 6 1.260 1.451 0.061 0.204 0.600 0.200 CB 0.866 ? Z: 6 2.051 1.638 0.183 0.297 0.600 0.400 CB 0.990 Z: 11 5.222 1.975 0.001 0.332 0.700 0.300 CB 1.434 11 residues pruned to eliminate duplicates Z: 6 2.618 1.638 0.616 0.270 0.600 0.200 O 0.957 Z: 6 3.942 1.394 0.360 0.578 0.800 0.600 N 1.078 Z: 6 3.593 1.232 0.644 0.674 0.800 0.400 CB 0.844 Z: 10 3.192 1.872 0.003 0.246 0.778 0.333 CB 0.976 Z: 11 4.113 1.707 0.036 0.362 0.600 0.400 CB 1.422 Z: 7 2.029 1.590 0.415 0.315 0.500 0.500 CB 0.903 Z: 10 6.816 1.915 0.435 0.419 0.556 0.222 N 1.620 8 residues pruned to eliminate duplicates Z: 7 4.316 1.662 0.631 0.386 0.667 0.667 CB 1.100 Z: 13 5.512 1.794 0.345 0.389 0.750 0.500 CB 0.988 Z: 8 2.678 1.701 0.086 0.119 0.857 0.286 CB 1.032 Z: 7 3.294 1.885 0.082 0.152 0.667 0.333 O 1.516 Z: 9 3.490 1.642 0.378 0.250 0.625 0.375 CB 1.164 9 residues pruned to eliminate duplicates Z: 7 9.062 1.842 0.413 0.732 0.833 0.667 O 1.385 Z: 9 4.987 1.802 -0.156 0.406 1.000 0.375 CB 1.281 Z: 9 7.151 1.267 0.490 0.833 1.000 1.000 O 1.005 Z: 7 3.074 1.477 0.364 0.242 0.667 0.500 O 1.259 Z: 9 2.876 1.725 0.381 0.175 0.500 0.250 CB 1.266 Z: 8 3.674 1.712 -0.110 0.491 0.857 0.571 CB 1.073 Z: 7 3.972 1.716 0.355 0.331 0.667 0.333 N 1.259 Z: 18 8.960 1.705 0.528 0.496 0.706 0.529 CB 1.187 Z: 8 2.882 1.685 0.657 0.370 0.571 0.429 CB 0.785 Z: 7 4.806 1.569 0.415 0.642 0.833 0.667 CB 0.929 Z: 6 3.119 1.356 0.785 0.298 0.600 0.400 CB 1.204 Z: 9 8.230 1.813 0.329 0.536 0.875 0.375 CB 1.333 Z: 8 4.590 1.805 0.411 0.259 0.714 0.143 CB 1.257 Z: 7 2.691 1.504 0.643 0.287 0.500 0.000 N 1.130 Z: 15 4.729 1.769 0.076 0.201 0.714 0.357 O 1.327 25 residues pruned to eliminate duplicates Z: 6 9.591 1.600 0.491 0.754 1.000 0.600 O 1.434 Z: 9 2.433 1.255 0.466 0.252 0.750 0.750 CB 0.829 Using tripeptides from previous cycle as seeds Z: 8 8.973 2.084 0.181 0.537 1.000 0.286 CB 1.329 Z: 6 8.243 1.905 0.329 0.775 1.000 0.800 CB 1.142 6 residues pruned to eliminate duplicates Z: 7 5.979 2.088 0.256 0.527 0.667 0.500 CB 1.359 7 residues pruned to eliminate duplicates Z: 13 9.230 1.922 0.428 0.283 0.917 0.167 CB 1.352 8 residues pruned to eliminate duplicates Z: 8 6.628 1.734 0.233 0.577 1.000 0.714 CB 1.088 8 residues pruned to eliminate duplicates Z: 12 3.562 1.905 0.319 0.163 0.455 0.091 O 1.418 12 residues pruned to eliminate duplicates Z: 7 4.617 2.036 0.274 0.173 0.667 0.167 O 1.619 7 residues pruned to eliminate duplicates Z: 10 5.514 1.860 0.304 0.327 0.667 0.111 CB 1.375 10 residues pruned to eliminate duplicates 6 1.802 1.640 0.055 0.195 0.600 0.200 CB 1.117 ? Z: 6 2.483 1.671 0.039 0.276 0.800 0.200 CB 1.030 Z: 8 8.201 1.600 0.923 0.528 0.857 0.429 CB 1.144 4 residues pruned to eliminate duplicates Z: 8 8.308 1.665 0.936 0.606 0.857 0.857 CB 1.028 11 residues pruned to eliminate duplicates Z: 6 10.139 1.759 0.952 0.714 0.800 0.800 CB 1.360 6 residues pruned to eliminate duplicates Z: 7 2.431 1.652 0.260 0.228 0.667 0.500 CB 0.983 3 residues pruned to eliminate duplicates Z: 6 7.394 1.711 0.622 0.616 1.000 0.600 O 1.069 10 residues pruned to eliminate duplicates Z: 6 5.047 1.766 0.639 0.392 0.600 0.200 CB 1.457 Z: 7 5.005 1.778 0.374 0.394 0.667 0.333 N 1.404 Z: 8 2.486 1.494 0.192 0.361 0.857 0.286 CB 0.715 Z: 6 5.004 1.784 0.428 0.287 1.000 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 8 3.365 1.715 0.132 0.202 1.000 0.429 CB 0.933 Z: 6 4.096 1.471 0.713 0.300 0.800 0.000 CB 1.136 5 residues pruned to eliminate duplicates Z: 6 5.607 1.328 0.963 0.377 1.000 0.800 O 1.097 Z: 7 3.905 1.536 0.767 0.267 0.667 0.333 O 1.149 Z: 7 5.207 1.630 0.296 0.677 0.667 0.333 CB 1.283 Z: 9 6.756 1.543 0.503 0.535 0.875 0.500 CB 1.137 Z: 7 3.886 1.466 0.271 0.421 1.000 0.333 O 0.924 7 residues pruned to eliminate duplicates Z: 6 4.764 1.898 0.292 0.443 0.800 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 9 5.014 1.690 0.659 0.344 0.625 0.250 CB 1.199 9 residues pruned to eliminate duplicates Z: 9 4.372 1.645 0.218 0.423 0.750 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 8 9.638 2.088 0.574 0.454 0.714 0.000 CB 1.627 Z: 7 7.331 2.061 0.563 0.614 0.500 0.000 CB 1.668 7 residues pruned to eliminate duplicates Z: 7 2.947 2.151 -0.022 0.498 0.500 0.000 CB 1.147 Z: 7 11.759 1.857 0.980 0.700 0.667 0.500 O 1.631 6 residues pruned to eliminate duplicates Z: 8 11.268 1.850 0.931 0.706 0.714 0.571 O 1.385 8 residues pruned to eliminate duplicates Z: 11 7.587 1.680 0.574 0.399 0.800 0.400 CB 1.261 11 residues pruned to eliminate duplicates Z: 12 5.472 1.742 0.508 0.234 0.727 0.273 CB 1.176 Z: 7 5.279 1.950 0.114 0.639 0.833 0.667 CB 1.045 19 residues pruned to eliminate duplicates Z: 7 8.975 1.855 0.679 0.618 0.667 0.500 CB 1.578 7 residues pruned to eliminate duplicates Z: 8 7.319 2.067 0.717 0.329 0.714 0.429 CB 1.317 8 residues pruned to eliminate duplicates Z: 7 6.464 2.108 0.595 0.367 0.667 0.333 CB 1.357 7 residues pruned to eliminate duplicates Z: 10 6.126 1.860 0.399 0.304 0.667 0.444 O 1.464 Z: 8 11.280 2.228 0.339 0.510 0.857 0.714 CB 1.651 18 residues pruned to eliminate duplicates Z: 7 17.602 2.264 0.525 0.714 1.000 0.833 CB 1.715 8 residues pruned to eliminate duplicates Z: 9 12.418 2.017 0.397 0.637 0.875 0.250 CB 1.566 8 residues pruned to eliminate duplicates Z: 8 12.388 2.108 0.117 0.677 1.000 0.429 CB 1.689 8 residues pruned to eliminate duplicates Z: 9 12.880 2.080 0.410 0.578 0.875 0.000 CB 1.646 9 residues pruned to eliminate duplicates 100 residues left after pruning, divided into chains as follows: A: 11 B: 10 C: 8 D: 9 E: 7 F: 7 G: 9 H: 8 I: 8 J: 14 K: 9 CC for partial structure against native data = 11.52 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.299, Contrast = 0.484, Connect. = 0.640 for dens.mod. cycle 1 = 0.299, Contrast = 0.561, Connect. = 0.653 for dens.mod. cycle 2 = 0.299, Contrast = 0.589, Connect. = 0.685 for dens.mod. cycle 3 = 0.299, Contrast = 0.585, Connect. = 0.696 for dens.mod. cycle 4 = 0.299, Contrast = 0.583, Connect. = 0.702 for dens.mod. cycle 5 = 0.299, Contrast = 0.581, Connect. = 0.708 for dens.mod. cycle 6 = 0.299, Contrast = 0.579, Connect. = 0.711 for dens.mod. cycle 7 = 0.299, Contrast = 0.577, Connect. = 0.714 for dens.mod. cycle 8 = 0.299, Contrast = 0.576, Connect. = 0.715 for dens.mod. cycle 9 = 0.299, Contrast = 0.576, Connect. = 0.717 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 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.200 1.995 0.184 0.213 0.714 0.286 CB 1.634 B: 9 10.662 2.207 -0.076 0.557 1.000 0.625 CB 1.748 C: 10 6.282 1.681 0.458 0.241 0.889 0.333 CB 1.296 D: 9 7.638 2.317 -0.250 0.450 0.875 0.625 CB 1.869 9 residues pruned to eliminate duplicates E: 6 4.584 1.941 -0.091 0.705 0.800 0.800 CB 1.206 F: 6 5.201 1.898 0.279 0.337 0.800 0.400 CB 1.430 G: 7 3.921 1.993 -0.290 0.652 1.000 0.667 CB 0.982 H: 8 6.842 2.034 -0.057 0.636 1.000 0.429 CB 1.186 7 residues pruned to eliminate duplicates I: 8 7.340 2.042 0.351 0.499 0.714 0.286 CB 1.409 J: 9 4.383 1.814 0.191 0.458 0.750 0.250 CB 0.998 K: 8 8.033 1.980 0.224 0.473 0.857 0.429 CB 1.502 9 residues pruned to eliminate duplicates L: 7 4.768 1.970 -0.120 0.707 0.667 0.333 CB 1.396 7 residues pruned to eliminate duplicates M: 8 4.522 2.035 0.190 0.453 0.714 0.429 CB 1.036 8 residues pruned to eliminate duplicates N: 7 2.442 1.711 0.192 0.328 0.667 0.167 CB 0.885 O: 12 6.930 2.044 0.199 0.370 0.727 0.636 CB 1.346 12 residues pruned to eliminate duplicates P: 7 4.867 1.577 0.566 0.258 0.833 0.500 O 1.274 Q: 7 4.327 1.954 -0.002 0.659 0.667 0.500 O 1.172 R: 8 5.627 1.939 0.363 0.484 0.714 0.571 CB 1.145 8 residues pruned to eliminate duplicates S: 7 7.476 1.966 0.173 0.614 0.833 0.500 CB 1.426 8 residues pruned to eliminate duplicates T: 6 2.504 1.857 0.359 0.275 0.600 0.400 CB 0.953 U: 8 6.923 1.422 0.496 0.620 0.857 0.429 N 1.281 V: 9 3.839 1.651 0.598 0.245 0.750 0.375 CB 0.921 W: 7 6.147 1.812 0.332 0.744 0.833 0.500 CB 1.003 7 residues pruned to eliminate duplicates X: 16 7.218 1.971 -0.043 0.382 0.733 0.467 CB 1.528 10 residues pruned to eliminate duplicates Y: 6 4.887 1.851 0.046 0.530 1.000 0.600 CB 1.096 Z: 7 3.138 1.830 0.344 0.256 0.500 0.333 CB 1.378 Z: 9 2.685 1.783 0.002 0.138 0.750 0.250 N 1.110 Z: 7 5.016 1.781 0.383 0.349 0.833 0.500 CB 1.174 Z: 6 4.126 1.521 0.371 0.384 0.800 0.400 N 1.251 Z: 8 3.847 1.548 0.408 0.373 0.714 0.571 CB 1.070 Z: 6 6.041 2.115 -0.074 0.550 1.000 0.400 CB 1.314 6 residues pruned to eliminate duplicates Z: 7 6.086 1.803 0.239 0.430 1.000 0.500 N 1.197 Z: 7 12.281 2.124 0.536 0.534 0.833 0.833 CB 1.784 8 residues pruned to eliminate duplicates Z: 8 6.315 1.944 0.204 0.557 0.857 0.571 CB 1.126 7 1.595 1.328 0.165 0.312 0.667 0.667 CB 0.778 ? Z: 12 7.653 1.852 -0.103 0.548 0.818 0.182 CB 1.618 15 residues pruned to eliminate duplicates Z: 10 3.819 2.015 -0.103 0.271 0.667 0.444 CB 1.369 10 residues pruned to eliminate duplicates Z: 9 6.400 1.716 0.382 0.391 0.875 0.375 CB 1.224 Z: 7 2.274 1.563 0.274 0.226 0.500 0.167 N 1.283 Z: 6 4.072 1.542 0.442 0.404 0.800 0.400 CB 1.132 5 residues pruned to eliminate duplicates Z: 10 3.181 1.410 0.541 0.168 0.667 0.556 N 1.096 Z: 8 3.940 1.412 0.249 0.501 0.857 0.571 O 0.985 Z: 7 2.587 1.576 0.114 0.212 0.667 0.333 O 1.268 Z: 7 6.727 1.586 0.610 0.412 0.833 0.333 O 1.415 Z: 8 5.170 1.831 0.273 0.378 0.714 0.429 CB 1.337 Z: 11 5.879 1.827 0.221 0.357 0.800 0.400 CB 1.215 13 residues pruned to eliminate duplicates Z: 8 3.630 1.250 0.489 0.690 1.000 0.714 O 0.619 Z: 6 4.063 1.631 0.518 0.291 0.600 0.600 CB 1.547 Z: 19 5.808 1.722 0.246 0.280 0.667 0.389 CB 1.227 9 residues pruned to eliminate duplicates Z: 8 4.627 1.589 0.047 0.433 0.857 0.429 CB 1.313 Z: 8 2.266 1.464 0.206 0.269 0.571 0.286 CB 1.104 Z: 6 8.579 1.603 0.495 0.785 1.000 0.600 O 1.246 Z: 11 5.399 1.675 0.376 0.277 0.700 0.300 CB 1.362 Z: 6 2.446 1.455 0.391 0.300 0.600 0.400 CB 1.126 Z: 6 5.985 2.083 0.690 0.322 0.600 0.400 CB 1.543 6 residues pruned to eliminate duplicates Z: 6 3.378 1.808 -0.107 0.317 0.800 0.600 N 1.432 6 residues pruned to eliminate duplicates Z: 6 3.970 1.257 0.357 0.628 1.000 0.600 N 0.923 Z: 8 5.010 1.824 0.591 0.267 0.571 0.143 CB 1.489 Z: 7 2.945 1.284 0.122 0.496 1.000 0.500 CB 0.838 Z: 7 4.986 1.554 0.546 0.404 0.833 0.500 O 1.125 Z: 6 4.429 1.660 0.639 0.257 0.800 0.400 N 1.203 7 1.534 1.432 0.228 0.266 0.667 0.500 CB 0.697 ? Using tripeptides from previous cycle as seeds Z: 7 3.580 1.393 0.064 0.483 0.833 0.833 CB 1.204 7 residues pruned to eliminate duplicates Z: 16 7.637 1.920 0.411 0.262 0.667 0.267 CB 1.433 14 residues pruned to eliminate duplicates Z: 6 4.841 1.780 0.366 0.321 1.000 0.600 CB 1.085 8 residues pruned to eliminate duplicates Z: 6 2.303 1.469 0.366 0.205 0.800 0.600 O 0.910 Z: 6 6.105 1.981 0.274 0.732 0.600 0.600 N 1.464 6 residues pruned to eliminate duplicates Z: 7 9.857 1.970 0.317 0.713 0.833 0.500 CB 1.534 6 residues pruned to eliminate duplicates Z: 7 8.086 1.972 0.348 0.788 0.833 0.500 CB 1.157 7 residues pruned to eliminate duplicates Z: 8 8.958 2.219 0.301 0.732 0.571 0.571 CB 1.665 7 residues pruned to eliminate duplicates Z: 9 9.179 1.921 0.701 0.706 0.625 0.625 CB 1.317 Z: 8 9.150 1.860 0.882 0.675 0.714 0.571 O 1.178 7 residues pruned to eliminate duplicates Z: 7 10.030 1.941 0.207 0.830 1.000 1.000 CB 1.314 7 residues pruned to eliminate duplicates Z: 9 13.680 1.906 0.706 0.610 0.875 0.500 N 1.531 9 residues pruned to eliminate duplicates Z: 7 7.692 1.787 0.472 0.618 0.833 0.833 O 1.282 6 residues pruned to eliminate duplicates Z: 8 10.050 1.821 0.278 0.789 1.000 0.571 CB 1.266 9 residues pruned to eliminate duplicates Z: 8 6.449 1.702 0.261 0.735 0.857 0.571 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 6.140 1.585 0.524 0.517 0.833 0.667 CB 1.225 7 residues pruned to eliminate duplicates Z: 9 5.614 1.444 0.528 0.558 0.750 0.750 O 1.133 9 residues pruned to eliminate duplicates Z: 6 7.771 1.629 0.518 0.645 1.000 0.600 O 1.227 6 residues pruned to eliminate duplicates Z: 7 6.286 1.681 0.569 0.355 0.833 0.333 O 1.365 7 residues pruned to eliminate duplicates Z: 9 4.553 1.506 0.256 0.454 0.875 0.500 CB 1.019 9 residues pruned to eliminate duplicates Z: 12 6.425 1.526 0.439 0.496 0.727 0.273 CB 1.218 Z: 7 2.661 1.498 0.223 0.675 0.500 0.167 O 1.009 7 residues pruned to eliminate duplicates Z: 7 2.911 1.499 0.066 0.308 0.833 0.333 CB 1.104 Z: 7 4.749 1.734 0.149 0.553 0.833 0.500 O 1.109 Z: 6 7.868 1.886 0.165 0.842 1.000 0.800 CB 1.194 7 residues pruned to eliminate duplicates Z: 8 9.984 2.003 0.415 0.566 1.000 0.714 CB 1.249 6 residues pruned to eliminate duplicates Z: 8 13.254 1.987 0.555 0.679 1.000 0.286 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 13.957 2.039 0.359 0.703 1.000 0.429 CB 1.582 8 residues pruned to eliminate duplicates Z: 7 10.096 2.062 0.223 0.632 1.000 0.500 CB 1.443 7 residues pruned to eliminate duplicates Z: 7 15.876 2.202 0.878 0.513 0.833 0.333 CB 1.857 7 residues pruned to eliminate duplicates Z: 10 12.654 1.832 0.631 0.508 0.889 0.222 CB 1.576 10 residues pruned to eliminate duplicates Z: 11 6.994 1.787 0.197 0.457 0.700 0.300 CB 1.542 7 residues pruned to eliminate duplicates Z: 7 4.322 1.910 0.260 0.369 0.500 0.500 CB 1.687 Z: 6 5.217 2.052 0.039 0.489 0.800 0.400 CB 1.383 Z: 8 3.766 1.435 0.824 0.365 0.571 0.286 CB 1.100 Z: 8 7.746 1.301 1.036 0.657 0.857 0.286 O 1.114 Z: 6 5.702 1.399 0.528 0.745 0.800 0.600 O 1.198 6 residues pruned to eliminate duplicates Z: 6 4.167 1.571 0.195 0.393 1.000 0.400 N 1.112 6 residues pruned to eliminate duplicates Z: 6 5.134 1.375 0.666 0.552 0.800 0.600 N 1.191 6 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 12 D: 8 E: 9 F: 6 G: 12 H: 7 I: 6 J: 8 K: 21 CC for partial structure against native data = 11.11 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.299, Contrast = 0.500, Connect. = 0.653 for dens.mod. cycle 1 = 0.299, Contrast = 0.571, Connect. = 0.655 for dens.mod. cycle 2 = 0.299, Contrast = 0.597, Connect. = 0.688 for dens.mod. cycle 3 = 0.299, Contrast = 0.589, Connect. = 0.697 for dens.mod. cycle 4 = 0.299, Contrast = 0.587, Connect. = 0.704 for dens.mod. cycle 5 = 0.299, Contrast = 0.584, Connect. = 0.709 for dens.mod. cycle 6 = 0.299, Contrast = 0.584, Connect. = 0.713 for dens.mod. cycle 7 = 0.299, Contrast = 0.582, Connect. = 0.716 for dens.mod. cycle 8 = 0.299, Contrast = 0.582, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.580, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1084 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 4.643 1.999 -0.072 0.564 0.800 0.800 CB 1.315 B: 9 4.537 1.858 -0.060 0.280 0.875 0.500 CB 1.347 6 residues pruned to eliminate duplicates C: 9 7.007 1.984 0.066 0.469 0.875 0.500 O 1.383 D: 6 7.139 2.275 -0.036 0.564 0.800 0.400 CB 1.710 E: 10 10.210 2.291 0.034 0.405 0.889 0.556 CB 1.785 F: 7 9.224 2.402 0.279 0.497 0.667 0.500 CB 1.844 8 residues pruned to eliminate duplicates G: 9 4.977 2.156 0.130 0.336 0.750 0.375 CB 1.152 9 residues pruned to eliminate duplicates H: 7 6.681 2.277 0.113 0.469 0.667 0.333 CB 1.665 I: 6 9.128 2.233 0.230 0.669 0.800 0.800 CB 1.589 5 residues pruned to eliminate duplicates J: 8 2.520 1.999 -0.195 0.188 0.571 0.429 CB 1.505 K: 8 3.628 1.737 0.507 0.356 0.429 0.429 CB 1.429 L: 6 11.372 2.275 0.292 0.707 0.800 0.800 CB 1.792 6 residues pruned to eliminate duplicates M: 7 3.908 1.780 0.165 0.326 1.000 0.333 CB 0.931 N: 6 7.978 1.875 0.643 0.428 0.800 0.600 O 1.560 O: 6 6.948 1.795 0.448 0.550 0.800 0.400 O 1.423 P: 6 3.304 2.025 0.120 0.434 0.600 0.400 CB 1.162 Q: 6 2.407 1.663 -0.309 0.342 1.000 0.800 CB 1.113 R: 8 7.694 1.631 0.497 0.653 0.857 0.714 O 1.205 S: 15 4.463 1.840 0.648 0.165 0.500 0.286 CB 1.184 6 1.998 1.570 0.216 0.422 0.800 0.600 CB 0.635 ? T: 6 2.118 1.584 -0.041 0.429 0.800 0.400 CB 0.839 U: 9 9.953 1.868 0.467 0.720 0.750 0.500 CB 1.404 8 residues pruned to eliminate duplicates V: 12 4.192 1.956 0.373 0.171 0.545 0.273 CB 1.286 13 residues pruned to eliminate duplicates W: 10 5.447 1.656 0.766 0.213 0.667 0.111 CB 1.306 X: 6 9.342 2.027 0.567 0.439 0.800 0.400 CB 1.751 Y: 6 3.545 1.908 -0.158 0.712 0.800 0.600 CB 1.018 Z: 11 5.962 1.935 0.019 0.396 0.700 0.400 CB 1.523 Z: 6 7.898 1.277 1.069 0.729 1.000 0.400 N 1.088 Z: 6 2.068 1.299 0.527 0.363 0.600 0.400 CB 0.901 Z: 9 5.012 2.041 0.150 0.384 0.625 0.625 CB 1.366 9 residues pruned to eliminate duplicates Z: 6 2.518 1.821 0.353 0.291 0.600 0.600 CB 0.963 Z: 8 5.247 1.949 0.515 0.283 0.571 0.429 N 1.501 Z: 6 8.026 1.593 0.726 0.676 1.000 0.800 O 1.110 Z: 6 5.126 1.852 -0.016 0.574 0.800 0.400 CB 1.463 Z: 8 6.074 1.722 0.042 0.592 0.857 0.429 CB 1.368 Z: 6 2.309 1.703 0.135 0.407 0.600 0.600 CB 0.982 Z: 6 4.424 1.733 0.211 0.319 0.800 0.400 O 1.438 Z: 7 4.714 1.899 0.184 0.433 0.833 0.833 O 1.100 Z: 6 2.892 1.185 0.535 0.730 0.800 0.600 CB 0.723 Z: 6 5.038 1.675 0.305 0.460 0.800 0.800 N 1.342 5 residues pruned to eliminate duplicates Z: 10 5.928 1.877 0.234 0.639 0.778 0.444 CB 0.963 Z: 6 4.975 1.228 1.366 0.577 0.800 0.600 O 0.889 Z: 8 3.562 1.622 0.491 0.429 0.571 0.286 CB 1.048 Z: 10 8.251 2.019 0.587 0.533 0.667 0.444 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 3.361 1.563 0.620 0.361 0.667 0.500 CB 0.945 Z: 9 7.592 1.757 0.378 0.391 0.875 0.250 O 1.422 Z: 6 8.402 2.072 0.017 0.533 1.000 0.400 CB 1.728 Z: 8 3.016 1.163 0.717 0.568 0.714 0.143 CB 0.748 Z: 6 3.610 1.126 0.764 0.588 0.800 0.600 O 0.934 Z: 17 5.654 1.690 -0.058 0.451 0.812 0.438 CB 1.149 16 residues pruned to eliminate duplicates Z: 10 6.940 1.801 0.484 0.443 0.778 0.444 CB 1.180 Z: 7 8.942 1.824 0.094 0.776 1.000 0.833 CB 1.434 Z: 8 3.361 1.251 0.418 0.355 1.000 0.286 N 0.838 Z: 10 4.299 1.496 0.365 0.235 0.778 0.444 CB 1.228 Z: 6 2.456 1.378 -0.090 0.647 0.800 0.600 CB 0.955 Z: 6 4.330 1.899 1.021 0.344 0.600 0.400 CB 0.996 Z: 7 4.058 1.449 0.470 0.415 0.667 0.333 N 1.275 Z: 6 5.129 1.611 0.158 0.549 0.800 0.600 O 1.465 Z: 11 5.085 1.755 0.298 0.278 0.700 0.500 O 1.296 Z: 6 3.194 1.652 0.119 0.294 0.800 0.600 CB 1.217 Z: 7 5.525 1.690 0.915 0.338 0.667 0.500 O 1.247 7 residues pruned to eliminate duplicates Z: 6 4.030 1.311 0.799 0.451 0.800 0.400 CB 1.004 Z: 6 4.176 1.281 0.444 0.644 1.000 0.600 CB 0.882 Using tripeptides from previous cycle as seeds Z: 12 5.859 1.532 0.285 0.390 0.909 0.364 CB 1.109 17 residues pruned to eliminate duplicates Z: 6 3.742 1.841 0.371 0.268 0.600 0.400 CB 1.439 6 residues pruned to eliminate duplicates Z: 9 7.789 2.280 -0.122 0.477 0.875 0.500 CB 1.609 15 residues pruned to eliminate duplicates Z: 7 5.200 1.789 0.212 0.313 0.833 0.333 CB 1.446 7 residues pruned to eliminate duplicates Z: 9 6.650 2.350 -0.067 0.391 0.750 0.375 CB 1.604 9 residues pruned to eliminate duplicates Z: 12 5.957 2.142 -0.013 0.250 0.727 0.182 CB 1.558 12 residues pruned to eliminate duplicates Z: 7 5.098 2.246 0.167 0.429 0.667 0.667 CB 1.281 7 residues pruned to eliminate duplicates Z: 8 8.919 1.986 0.267 0.506 0.857 0.429 N 1.554 9 residues pruned to eliminate duplicates Z: 8 8.170 2.298 0.227 0.695 0.571 0.571 CB 1.603 8 residues pruned to eliminate duplicates Z: 8 9.401 2.229 0.329 0.639 0.714 0.429 CB 1.474 8 residues pruned to eliminate duplicates Z: 6 8.959 1.969 0.303 0.805 0.800 0.600 CB 1.496 6 residues pruned to eliminate duplicates Z: 8 9.847 1.884 0.329 0.715 0.857 0.429 CB 1.427 8 residues pruned to eliminate duplicates Z: 6 7.393 2.030 0.188 0.601 0.800 0.600 O 1.557 6 residues pruned to eliminate duplicates Z: 6 5.339 1.914 0.204 0.696 0.600 0.600 O 1.443 6 residues pruned to eliminate duplicates Z: 10 6.582 1.616 0.523 0.783 0.889 0.778 CB 0.781 10 residues pruned to eliminate duplicates Z: 6 10.797 1.628 0.599 0.825 1.000 0.600 CB 1.399 Z: 6 3.413 1.390 0.757 0.435 0.800 0.400 CB 0.836 Z: 6 4.684 1.306 0.628 0.636 1.000 0.400 N 0.867 6 residues pruned to eliminate duplicates Z: 7 2.317 1.646 0.201 0.452 0.667 0.000 CB 0.754 6 1.647 1.587 0.354 0.452 0.400 0.000 CB 0.900 ? Z: 6 2.889 1.675 0.582 0.660 0.600 0.600 CB 0.701 5 residues pruned to eliminate duplicates Z: 6 9.955 1.959 0.214 0.832 1.000 0.600 O 1.406 Z: 6 11.448 1.808 0.529 0.769 1.000 0.800 O 1.459 6 residues pruned to eliminate duplicates Z: 6 8.605 2.042 0.502 0.602 0.800 0.600 CB 1.424 6 residues pruned to eliminate duplicates Z: 7 5.342 1.812 0.351 0.549 0.667 0.500 CB 1.274 7 residues pruned to eliminate duplicates Z: 11 8.131 1.780 0.517 0.267 0.900 0.200 CB 1.380 Z: 7 16.495 1.995 0.771 0.770 1.000 0.333 O 1.501 8 residues pruned to eliminate duplicates Z: 7 12.498 2.127 0.654 0.480 0.833 0.333 CB 1.776 7 residues pruned to eliminate duplicates Z: 8 7.597 2.053 0.451 0.278 0.714 0.143 CB 1.736 8 residues pruned to eliminate duplicates Z: 7 8.867 2.040 0.932 0.356 0.667 0.333 CB 1.609 Z: 6 3.481 1.632 0.561 0.604 0.800 0.400 O 0.692 6 residues pruned to eliminate duplicates Z: 8 2.930 1.541 0.384 0.196 0.571 0.286 CB 1.306 Z: 6 3.607 1.410 0.731 0.603 0.800 0.400 CB 0.749 8 residues pruned to eliminate duplicates Z: 7 2.733 1.370 0.721 0.504 0.667 0.167 CB 0.707 5 residues pruned to eliminate duplicates Z: 7 3.814 1.172 0.647 0.607 1.000 0.333 N 0.728 7 residues pruned to eliminate duplicates Z: 11 5.622 1.574 0.689 0.451 0.600 0.100 CB 1.172 13 residues pruned to eliminate duplicates Z: 8 6.806 1.534 0.683 0.519 0.857 0.286 O 1.142 9 residues pruned to eliminate duplicates Z: 9 7.754 1.407 0.713 0.712 0.875 0.250 O 1.072 11 residues pruned to eliminate duplicates Z: 7 2.055 1.147 0.228 0.412 0.833 0.500 CB 0.784 Z: 6 2.985 1.592 0.212 0.288 0.800 0.400 CB 1.097 103 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 6 E: 6 F: 6 G: 10 H: 10 I: 9 J: 9 K: 6 L: 10 M: 9 CC for partial structure against native data = 11.19 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.299, Contrast = 0.497, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.574, Connect. = 0.661 for dens.mod. cycle 2 = 0.299, Contrast = 0.599, Connect. = 0.692 for dens.mod. cycle 3 = 0.299, Contrast = 0.591, Connect. = 0.700 for dens.mod. cycle 4 = 0.299, Contrast = 0.587, Connect. = 0.706 for dens.mod. cycle 5 = 0.299, Contrast = 0.585, Connect. = 0.710 for dens.mod. cycle 6 = 0.299, Contrast = 0.583, Connect. = 0.713 for dens.mod. cycle 7 = 0.299, Contrast = 0.581, Connect. = 0.715 for dens.mod. cycle 8 = 0.299, Contrast = 0.580, Connect. = 0.717 for dens.mod. cycle 9 = 0.299, Contrast = 0.578, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1071 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 304 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.708 1.894 0.157 0.189 0.833 0.500 CB 1.528 B: 7 4.884 1.852 0.622 0.259 0.667 0.500 CB 1.311 C: 6 4.403 1.959 0.336 0.648 1.000 0.600 CB 0.656 D: 8 6.691 2.435 -0.078 0.445 0.714 0.571 CB 1.670 E: 9 12.357 2.270 0.295 0.450 0.875 0.500 CB 1.787 9 residues pruned to eliminate duplicates F: 8 6.373 1.947 0.404 0.661 0.714 0.571 CB 1.063 G: 7 4.010 1.563 0.354 0.672 0.667 0.333 O 0.990 H: 9 5.186 1.824 0.359 0.254 0.625 0.250 CB 1.569 7 residues pruned to eliminate duplicates I: 7 7.549 1.847 0.527 0.497 0.833 0.167 CB 1.315 6 residues pruned to eliminate duplicates J: 8 6.630 1.738 0.665 0.502 0.714 0.714 CB 1.210 K: 6 3.294 1.900 -0.019 0.253 0.800 0.600 CB 1.312 L: 9 6.442 1.633 0.839 0.775 0.750 0.750 CB 0.793 M: 8 4.118 2.312 0.256 0.423 0.714 0.571 CB 0.812 N: 6 5.265 1.909 0.405 0.278 0.800 0.600 N 1.410 O: 7 6.590 2.445 -0.259 0.537 0.833 0.667 CB 1.717 7 residues pruned to eliminate duplicates P: 6 6.318 1.733 0.791 0.296 0.800 0.400 CB 1.431 Q: 8 5.593 1.860 0.446 0.205 0.714 0.429 N 1.560 R: 7 4.986 1.954 0.618 0.298 0.667 0.333 CB 1.211 S: 10 9.773 1.603 0.446 0.596 0.889 0.556 N 1.443 8 residues pruned to eliminate duplicates T: 10 7.013 1.641 0.523 0.533 0.667 0.444 O 1.358 U: 6 4.645 2.085 0.047 0.598 0.800 0.600 CB 1.085 V: 6 5.429 1.951 0.381 0.377 0.800 0.400 CB 1.285 W: 6 5.650 1.261 1.020 0.785 1.000 0.600 O 0.772 X: 11 3.331 1.789 -0.137 0.278 0.700 0.400 CB 1.253 6 residues pruned to eliminate duplicates Y: 6 3.936 1.749 0.469 0.412 0.600 0.600 CB 1.253 Z: 7 7.824 1.531 0.357 0.706 1.000 0.500 N 1.275 Z: 6 3.676 1.561 0.022 0.435 0.800 0.400 C 1.378 Z: 6 7.332 1.633 1.250 0.298 0.800 0.400 CB 1.398 Z: 6 7.624 1.803 0.584 0.629 0.800 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 9 5.496 2.294 -0.168 0.403 0.750 0.375 CB 1.503 9 residues pruned to eliminate duplicates Z: 8 2.446 1.364 0.371 0.465 0.714 0.571 CB 0.717 Z: 8 3.212 1.665 0.513 0.263 0.571 0.286 N 1.105 Z: 7 4.743 1.704 0.313 0.310 0.833 0.500 N 1.282 Z: 6 3.649 1.775 -0.131 0.475 0.800 0.400 O 1.355 Z: 6 6.813 1.918 0.758 0.636 0.800 0.200 CB 0.994 Z: 6 6.402 1.883 0.296 0.590 0.800 0.600 CB 1.346 6 1.992 1.311 0.334 0.353 0.800 0.400 CB 0.747 ? Z: 6 3.347 1.773 0.031 0.413 0.800 0.400 CB 1.121 Z: 8 5.377 1.671 0.167 0.771 0.857 0.714 CB 0.957 7 residues pruned to eliminate duplicates Z: 6 4.950 1.662 0.721 0.334 0.800 0.400 CB 1.159 Z: 6 6.089 1.560 0.172 0.851 1.000 1.000 CB 1.102 6 residues pruned to eliminate duplicates Z: 8 2.993 1.874 0.711 0.082 0.429 0.143 O 1.415 Z: 9 4.794 1.939 0.441 0.274 0.500 0.375 O 1.567 Z: 8 2.738 1.314 0.179 0.327 0.857 0.429 N 0.943 Z: 6 2.208 1.366 0.198 0.304 0.800 0.600 CB 0.938 Z: 6 2.057 1.673 0.337 0.466 0.800 0.600 CB 0.532 Z: 7 6.570 1.692 0.642 0.589 0.667 0.167 CB 1.329 6 residues pruned to eliminate duplicates Z: 11 5.860 1.960 0.033 0.251 0.900 0.400 CB 1.353 Z: 6 4.694 1.792 0.473 0.371 0.800 0.600 O 1.141 Z: 6 3.524 1.326 0.598 0.736 0.800 0.400 CB 0.753 Z: 7 4.041 1.611 0.437 0.293 0.667 0.667 CB 1.348 Z: 10 3.605 1.436 0.510 0.405 0.778 0.556 CB 0.788 Z: 6 5.081 1.330 0.363 0.646 1.000 0.800 CB 1.094 Z: 8 7.452 1.824 0.440 0.597 0.857 0.429 CB 1.141 Z: 8 4.551 1.735 -0.027 0.350 0.857 0.429 CB 1.399 Z: 6 3.985 1.674 1.023 0.473 0.600 0.600 CB 0.902 Z: 13 6.094 1.765 0.342 0.298 0.667 0.333 CB 1.396 Z: 8 3.167 1.348 0.964 0.338 0.857 0.286 CB 0.630 Z: 7 2.901 1.470 0.272 0.245 0.833 0.500 N 1.020 Z: 6 2.511 1.385 0.559 0.610 0.400 0.400 CB 1.172 Z: 7 3.779 1.395 0.284 0.459 0.833 0.500 CB 1.078 Z: 7 2.318 1.431 0.097 0.241 0.667 0.500 O 1.219 6 1.302 1.357 0.161 0.292 0.600 0.400 CB 0.778 ? Z: 6 3.245 1.448 0.377 0.443 0.800 0.600 CB 0.964 8 1.560 1.151 0.124 0.274 0.714 0.429 CB 0.826 ? Z: 10 8.211 2.118 0.241 0.491 0.889 0.556 CB 1.182 10 residues pruned to eliminate duplicates Z: 11 4.139 1.814 -0.100 0.320 0.900 0.300 CB 1.086 Z: 6 3.148 1.619 0.565 0.292 0.600 0.400 N 1.170 Z: 7 5.749 1.920 -0.182 0.710 1.000 0.833 CB 1.235 Z: 7 3.244 1.724 0.203 0.145 0.667 0.667 CB 1.486 Using tripeptides from previous cycle as seeds 6 1.133 1.920 0.171 0.310 0.200 0.000 CB 1.391 ? Z: 6 5.989 1.576 0.333 0.650 0.800 0.400 N 1.387 6 residues pruned to eliminate duplicates Z: 8 7.315 1.607 0.490 0.606 0.857 0.714 O 1.219 8 residues pruned to eliminate duplicates Z: 8 4.191 1.702 0.288 0.362 0.857 0.286 O 0.978 7 residues pruned to eliminate duplicates Z: 6 3.336 1.743 0.184 0.642 0.600 0.600 O 1.055 6 residues pruned to eliminate duplicates Z: 7 10.832 1.852 0.633 0.646 0.833 0.667 CB 1.530 11 residues pruned to eliminate duplicates Z: 8 3.537 1.560 0.200 0.672 0.857 0.714 CB 0.711 Z: 7 4.026 1.796 0.019 0.557 0.833 0.333 CB 1.019 7 residues pruned to eliminate duplicates Z: 11 6.006 1.578 0.360 0.496 1.000 0.500 CB 0.888 19 residues pruned to eliminate duplicates Z: 8 4.505 2.002 -0.054 0.414 1.000 0.286 CB 0.984 8 residues pruned to eliminate duplicates 6 1.106 1.711 0.013 0.100 0.800 0.600 CB 0.594 ? Z: 8 4.501 2.448 0.135 0.265 0.571 0.143 CB 1.402 8 residues pruned to eliminate duplicates Z: 11 8.287 2.266 0.151 0.412 0.700 0.300 CB 1.573 23 residues pruned to eliminate duplicates Z: 7 6.296 1.919 0.936 0.495 0.667 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 9 7.795 2.424 -0.173 0.483 0.875 0.625 CB 1.597 9 residues pruned to eliminate duplicates Z: 10 8.168 2.289 -0.077 0.475 0.889 0.444 CB 1.488 10 residues pruned to eliminate duplicates Z: 8 5.138 2.402 -0.059 0.269 0.714 0.286 CB 1.563 8 residues pruned to eliminate duplicates Z: 9 9.903 2.397 0.106 0.460 0.875 0.500 CB 1.571 11 residues pruned to eliminate duplicates Z: 8 5.485 1.894 0.648 0.547 0.857 0.714 CB 0.740 8 residues pruned to eliminate duplicates Z: 9 5.611 2.027 0.372 0.274 0.625 0.250 CB 1.474 9 residues pruned to eliminate duplicates Z: 8 7.177 2.224 0.303 0.317 0.714 0.429 CB 1.604 8 residues pruned to eliminate duplicates Z: 8 7.782 2.273 0.129 0.501 0.714 0.286 CB 1.603 8 residues pruned to eliminate duplicates Z: 12 5.939 1.910 0.233 0.323 0.727 0.364 CB 1.270 12 residues pruned to eliminate duplicates Z: 11 6.520 1.948 0.624 0.389 0.600 0.300 CB 1.222 Z: 9 11.841 1.824 0.768 0.798 0.750 0.375 CB 1.334 7 residues pruned to eliminate duplicates Z: 7 15.744 2.007 0.655 0.760 1.000 0.667 CB 1.536 8 residues pruned to eliminate duplicates Z: 9 13.484 1.838 0.671 0.761 0.875 0.625 CB 1.407 9 residues pruned to eliminate duplicates Z: 9 10.749 1.760 0.678 0.767 0.875 0.500 CB 1.161 9 residues pruned to eliminate duplicates Z: 7 14.393 1.977 0.862 0.832 0.833 0.500 CB 1.438 7 residues pruned to eliminate duplicates Z: 7 3.248 1.718 0.495 0.592 0.500 0.333 CB 0.946 7 residues pruned to eliminate duplicates Z: 7 17.418 2.041 0.837 0.853 1.000 0.667 CB 1.402 8 residues pruned to eliminate duplicates Z: 8 10.346 1.694 0.640 0.677 0.857 0.571 CB 1.395 7 residues pruned to eliminate duplicates Z: 7 8.592 1.932 0.469 0.649 0.833 0.333 CB 1.292 7 residues pruned to eliminate duplicates Z: 7 9.939 1.973 0.507 0.716 0.833 0.333 O 1.347 8 residues pruned to eliminate duplicates Z: 6 9.944 2.287 0.416 0.547 0.800 0.600 CB 1.640 7 residues pruned to eliminate duplicates Z: 7 8.237 1.847 0.749 0.606 0.833 0.167 O 1.129 Z: 7 11.314 1.962 0.783 0.661 0.833 0.333 O 1.364 7 residues pruned to eliminate duplicates Z: 6 8.170 2.027 0.731 0.696 0.600 0.400 O 1.451 6 residues pruned to eliminate duplicates Z: 7 15.809 2.081 0.693 0.749 0.833 0.333 O 1.760 7 residues pruned to eliminate duplicates Z: 7 8.308 1.949 0.647 0.675 0.667 0.333 O 1.349 7 residues pruned to eliminate duplicates Z: 7 13.409 1.906 0.920 0.743 0.833 0.500 O 1.445 7 residues pruned to eliminate duplicates Z: 9 2.974 1.592 0.111 0.402 0.500 0.250 CB 1.319 Z: 6 3.073 1.399 0.495 0.535 0.800 0.200 O 0.794 6 residues pruned to eliminate duplicates Z: 6 5.849 1.510 0.530 0.667 1.000 0.600 N 0.970 9 residues pruned to eliminate duplicates Z: 7 4.883 1.565 0.382 0.676 0.667 0.167 N 1.176 7 residues pruned to eliminate duplicates 81 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 7 E: 7 F: 9 G: 7 H: 6 I: 7 J: 6 K: 10 CC for partial structure against native data = 11.11 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.299, Contrast = 0.487, Connect. = 0.637 for dens.mod. cycle 1 = 0.299, Contrast = 0.557, Connect. = 0.649 for dens.mod. cycle 2 = 0.299, Contrast = 0.581, Connect. = 0.680 for dens.mod. cycle 3 = 0.299, Contrast = 0.577, Connect. = 0.691 for dens.mod. cycle 4 = 0.299, Contrast = 0.574, Connect. = 0.698 for dens.mod. cycle 5 = 0.299, Contrast = 0.572, Connect. = 0.703 for dens.mod. cycle 6 = 0.299, Contrast = 0.569, Connect. = 0.708 for dens.mod. cycle 7 = 0.299, Contrast = 0.567, Connect. = 0.711 for dens.mod. cycle 8 = 0.299, Contrast = 0.565, Connect. = 0.715 for dens.mod. cycle 9 = 0.299, Contrast = 0.565, Connect. = 0.715 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1107 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 13.503 2.280 0.636 0.706 0.800 0.800 CB 1.678 B: 6 4.652 2.074 0.120 0.748 0.600 0.600 CB 1.196 C: 7 11.248 2.239 0.726 0.701 0.833 0.667 CB 1.188 7 residues pruned to eliminate duplicates D: 9 2.730 1.944 0.008 0.276 0.625 0.375 CB 1.015 E: 7 2.845 1.810 0.376 0.238 0.500 0.333 CB 1.264 F: 6 12.194 2.330 0.336 0.673 1.000 0.800 CB 1.494 5 residues pruned to eliminate duplicates G: 6 6.796 2.215 0.334 0.641 0.600 0.600 CB 1.502 5 residues pruned to eliminate duplicates H: 8 4.302 2.198 0.081 0.323 0.857 0.429 CB 0.971 I: 6 9.826 2.212 0.035 0.584 1.000 0.600 CB 1.771 6 residues pruned to eliminate duplicates J: 14 6.254 1.957 0.210 0.295 0.692 0.308 CB 1.331 8 residues pruned to eliminate duplicates K: 8 7.623 2.273 0.138 0.384 0.714 0.286 CB 1.765 14 residues pruned to eliminate duplicates L: 8 10.859 1.715 0.939 0.641 0.857 0.571 CB 1.262 M: 7 12.204 1.803 0.975 0.824 0.833 0.667 CB 1.268 N: 6 3.075 1.653 0.610 0.300 0.600 0.600 O 1.077 O: 11 5.227 1.812 0.161 0.458 0.700 0.400 CB 1.172 P: 7 7.212 2.170 0.467 0.431 0.667 0.333 CB 1.491 Q: 6 2.428 1.644 1.016 0.176 0.400 0.000 O 1.210 R: 6 8.902 2.087 0.264 0.389 1.000 0.400 O 1.696 8 residues pruned to eliminate duplicates S: 7 2.157 1.469 0.389 0.262 0.500 0.500 N 1.134 T: 6 7.616 1.866 0.127 0.729 1.000 0.800 CB 1.317 U: 7 9.452 1.942 0.341 0.783 0.833 0.667 CB 1.386 V: 9 5.092 1.408 0.617 0.691 0.750 0.750 CB 0.886 W: 6 4.870 2.264 0.198 0.466 0.600 0.400 CB 1.386 X: 11 4.555 1.566 0.573 0.262 0.600 0.200 N 1.280 Y: 7 4.024 1.987 0.159 0.391 0.500 0.333 O 1.601 Z: 10 2.430 1.679 0.833 0.119 0.333 0.111 O 1.275 Z: 8 7.354 2.104 0.183 0.358 0.857 0.286 CB 1.518 8 residues pruned to eliminate duplicates Z: 7 4.039 1.592 0.072 0.360 0.833 0.500 CB 1.348 Z: 6 3.639 1.555 0.710 0.295 0.600 0.400 CB 1.283 Z: 9 6.067 1.798 0.340 0.322 0.750 0.375 O 1.445 Z: 6 2.855 1.610 0.187 0.313 0.800 0.400 CB 1.027 Z: 6 3.843 1.716 0.336 0.430 0.800 0.400 CB 1.008 Z: 9 3.659 1.603 0.723 0.212 0.500 0.250 CB 1.316 Z: 8 5.039 1.546 0.692 0.371 0.714 0.429 CB 1.171 Z: 7 6.280 1.546 0.162 0.736 0.833 0.833 CB 1.385 10 residues pruned to eliminate duplicates 9 1.718 1.575 0.330 0.062 0.500 0.125 O 1.031 ? Z: 14 5.885 1.889 0.227 0.212 0.692 0.538 CB 1.427 13 residues pruned to eliminate duplicates Z: 11 3.435 1.990 0.001 0.455 0.600 0.500 CB 0.952 11 residues pruned to eliminate duplicates Z: 6 3.363 1.438 0.479 0.366 0.800 0.600 CB 1.021 Z: 10 5.714 1.539 0.329 0.640 0.889 0.556 CB 0.919 6 1.716 1.440 0.159 0.265 0.800 0.400 CB 0.751 ? Z: 6 6.638 1.483 1.098 0.734 0.800 0.600 CB 0.967 Z: 6 5.257 1.903 0.522 0.651 0.600 0.400 CB 1.175 Z: 6 4.888 1.729 -0.011 0.476 1.000 0.600 O 1.310 Z: 6 2.114 1.625 0.342 0.300 0.600 0.600 N 0.903 Z: 7 3.579 1.461 0.694 0.351 0.667 0.500 O 1.040 6 1.526 1.691 0.067 0.614 0.600 0.400 CB 0.565 ? Z: 6 5.270 1.283 0.827 0.701 0.800 0.800 O 1.046 Z: 7 10.312 1.872 0.828 0.826 0.833 0.667 CB 1.114 Z: 6 5.481 1.328 1.027 0.591 0.800 0.200 O 1.043 Z: 7 3.154 1.867 0.198 0.297 0.667 0.500 CB 1.084 Z: 8 3.002 1.423 0.394 0.199 0.714 0.429 CB 1.146 6 1.659 1.323 0.320 0.399 0.600 0.400 CB 0.787 ? Z: 12 7.400 1.888 -0.017 0.579 0.818 0.545 CB 1.361 12 residues pruned to eliminate duplicates Z: 7 3.041 1.773 -0.179 0.396 0.833 0.667 CB 1.141 Z: 7 2.099 1.798 0.332 0.097 0.500 0.333 CB 1.197 Z: 6 3.748 1.216 0.532 0.590 0.800 0.400 N 1.032 Z: 7 4.610 1.778 -0.219 0.613 0.833 0.667 CB 1.461 Z: 11 7.324 1.797 0.849 0.276 0.800 0.400 N 1.123 10 residues pruned to eliminate duplicates Z: 9 4.415 1.532 0.734 0.262 0.875 0.625 CB 0.881 6 1.450 1.145 0.177 0.298 0.800 0.800 N 0.754 ? Z: 9 3.628 1.228 0.867 0.426 0.625 0.500 O 0.966 Z: 8 4.203 2.035 0.125 0.389 0.857 0.429 CB 0.911 Z: 8 5.698 1.478 0.514 0.503 0.714 0.429 C 1.343 8 residues pruned to eliminate duplicates Z: 6 3.853 1.517 0.510 0.376 0.800 0.600 CB 1.072 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.275 2.276 0.124 0.543 0.857 0.571 CB 1.368 Z: 7 10.946 2.298 0.263 0.719 0.833 0.833 CB 1.517 8 residues pruned to eliminate duplicates Z: 8 7.657 2.128 0.182 0.552 0.714 0.571 O 1.530 8 residues pruned to eliminate duplicates Z: 8 6.722 2.240 0.087 0.554 0.714 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 12 6.354 1.921 0.183 0.369 0.818 0.727 CB 1.186 12 residues pruned to eliminate duplicates Z: 8 6.655 2.085 0.374 0.584 0.857 0.571 CB 0.944 8 residues pruned to eliminate duplicates Z: 12 6.570 1.673 0.793 0.293 0.727 0.273 CB 1.145 12 residues pruned to eliminate duplicates Z: 6 5.911 1.606 0.471 0.560 0.800 0.400 CB 1.320 Z: 7 10.259 1.721 0.729 0.578 1.000 0.333 CB 1.306 6 residues pruned to eliminate duplicates Z: 7 3.906 1.380 0.720 0.411 0.833 0.667 O 0.886 Z: 8 5.683 1.717 0.416 0.314 0.857 0.286 N 1.266 Z: 6 9.581 1.799 0.464 0.692 1.000 0.800 N 1.364 6 residues pruned to eliminate duplicates Z: 7 8.814 1.481 0.630 0.763 1.000 0.500 N 1.180 7 residues pruned to eliminate duplicates Z: 9 5.420 1.733 0.517 0.357 0.625 0.375 CB 1.359 9 residues pruned to eliminate duplicates Z: 10 7.642 1.613 0.793 0.451 0.667 0.333 O 1.390 9 residues pruned to eliminate duplicates Z: 7 3.076 1.858 0.591 0.173 0.667 0.333 CB 0.947 Z: 6 5.707 1.830 0.278 0.393 0.800 0.600 CB 1.527 5 residues pruned to eliminate duplicates Z: 8 8.694 1.834 0.540 0.411 0.857 0.429 CB 1.490 9 residues pruned to eliminate duplicates Z: 7 3.541 1.522 0.193 0.266 0.833 0.500 N 1.248 Z: 9 9.319 1.677 0.910 0.767 0.875 0.500 CB 0.928 7 residues pruned to eliminate duplicates Z: 7 7.416 1.696 0.831 0.699 0.833 0.333 O 0.976 7 residues pruned to eliminate duplicates Z: 8 9.379 1.859 1.088 0.637 0.714 0.286 CB 1.125 8 residues pruned to eliminate duplicates Z: 9 5.459 1.614 0.702 0.243 0.750 0.250 O 1.261 9 residues pruned to eliminate duplicates Z: 7 6.743 2.075 0.157 0.609 0.833 0.500 CB 1.241 Z: 8 4.807 1.631 0.455 0.431 0.714 0.429 O 1.151 8 residues pruned to eliminate duplicates Z: 6 12.333 2.244 0.259 0.741 1.000 0.800 O 1.574 21 residues pruned to eliminate duplicates Z: 8 7.230 1.727 0.491 0.752 1.000 0.714 O 0.848 8 residues pruned to eliminate duplicates Z: 7 12.038 2.177 0.558 0.450 0.833 0.167 O 1.830 Z: 7 20.527 2.040 0.860 0.760 1.000 0.333 O 1.752 7 residues pruned to eliminate duplicates Z: 7 12.619 1.649 0.823 0.816 1.000 0.667 N 1.303 7 residues pruned to eliminate duplicates Z: 6 13.306 2.049 0.830 0.706 0.800 0.000 N 1.645 6 residues pruned to eliminate duplicates Z: 7 8.367 2.004 0.384 0.486 1.000 0.167 CB 1.249 Z: 7 5.601 1.873 0.364 0.575 0.667 0.333 O 1.249 6 residues pruned to eliminate duplicates Z: 6 6.404 1.784 0.429 0.571 0.800 0.600 O 1.311 6 residues pruned to eliminate duplicates Z: 7 2.594 1.644 0.716 0.236 0.500 0.167 CB 1.019 79 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 7 E: 7 F: 9 G: 8 H: 9 I: 7 J: 10 CC for partial structure against native data = 9.10 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.299, Contrast = 0.477, Connect. = 0.631 for dens.mod. cycle 1 = 0.299, Contrast = 0.563, Connect. = 0.654 for dens.mod. cycle 2 = 0.299, Contrast = 0.585, Connect. = 0.686 for dens.mod. cycle 3 = 0.299, Contrast = 0.581, Connect. = 0.697 for dens.mod. cycle 4 = 0.299, Contrast = 0.580, Connect. = 0.703 for dens.mod. cycle 5 = 0.299, Contrast = 0.579, Connect. = 0.708 for dens.mod. cycle 6 = 0.299, Contrast = 0.578, Connect. = 0.713 for dens.mod. cycle 7 = 0.299, Contrast = 0.577, Connect. = 0.716 for dens.mod. cycle 8 = 0.299, Contrast = 0.576, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.576, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1098 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 306 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.469 1.960 0.151 0.736 0.800 0.600 O 1.498 B: 8 8.453 2.258 0.274 0.630 0.857 0.571 CB 1.147 C: 9 8.199 1.862 1.098 0.733 0.750 0.625 CB 0.802 D: 7 5.455 1.702 0.944 0.232 0.667 0.500 CB 1.379 E: 7 9.303 2.257 0.304 0.502 0.833 0.667 O 1.546 8 residues pruned to eliminate duplicates 7 1.535 1.566 0.769 0.285 0.667 0.333 CB 0.432 ? 7 1.843 1.790 0.364 0.185 0.500 0.333 CB 0.899 ? F: 6 4.293 1.760 0.319 0.373 0.600 0.400 CB 1.578 G: 7 5.875 1.914 0.485 0.486 0.667 0.500 CB 1.283 H: 6 3.342 1.551 0.651 0.445 0.800 0.400 CB 0.772 I: 6 4.413 1.573 1.090 0.249 0.600 0.200 CA 1.336 J: 6 11.848 1.736 0.716 0.761 1.000 0.600 O 1.411 K: 8 4.538 2.096 -0.168 0.443 0.714 0.286 CB 1.461 L: 12 5.889 1.622 0.574 0.224 0.727 0.545 N 1.320 6 residues pruned to eliminate duplicates M: 7 4.239 1.974 -0.014 0.703 0.833 0.500 CB 0.887 N: 6 9.371 2.001 0.517 0.444 0.800 0.800 CB 1.828 O: 6 5.092 1.790 0.616 0.283 0.600 0.600 CA 1.675 P: 6 3.394 1.659 0.611 0.298 0.600 0.400 CB 1.185 Q: 6 9.621 2.100 0.235 0.636 1.000 0.600 O 1.461 R: 6 2.611 1.398 0.277 0.432 0.800 0.600 N 0.877 6 1.463 1.304 0.343 0.412 0.800 0.400 CB 0.512 ? S: 6 4.247 1.818 0.419 0.647 0.800 0.600 CB 0.803 T: 6 2.465 1.412 0.465 0.298 1.000 0.400 CB 0.668 U: 7 5.293 1.498 0.709 0.352 0.833 0.500 O 1.189 V: 6 6.036 1.546 0.557 0.647 0.800 0.600 O 1.221 W: 6 3.840 1.584 0.272 0.519 0.800 0.400 CB 1.046 X: 6 8.137 2.010 0.371 0.649 0.800 0.800 O 1.436 Y: 8 3.860 1.415 0.331 0.394 0.714 0.286 N 1.214 Z: 10 5.719 1.664 0.409 0.366 0.778 0.333 CB 1.207 Z: 9 3.002 1.665 0.118 0.378 0.500 0.375 CB 1.298 Z: 6 4.743 2.084 0.953 0.112 0.600 0.400 CB 1.420 Z: 7 3.997 1.660 0.325 0.350 0.667 0.500 O 1.309 9 residues pruned to eliminate duplicates Z: 6 4.234 1.428 0.337 0.393 1.000 0.400 CB 1.111 Z: 6 2.303 1.601 -0.302 0.442 0.800 0.600 N 1.223 Z: 6 6.294 1.703 0.884 0.593 0.800 0.200 CB 1.004 Z: 6 2.917 1.490 0.130 0.556 1.000 0.800 CB 0.734 6 1.530 1.123 0.677 0.277 0.600 0.400 O 0.780 ? 9 1.717 1.145 0.128 0.115 0.875 0.250 O 0.874 ? Z: 9 4.803 2.187 -0.216 0.411 0.750 0.250 CB 1.450 9 residues pruned to eliminate duplicates Z: 9 2.256 1.231 0.884 0.165 0.750 0.375 CB 0.689 Z: 6 4.548 1.524 0.742 0.340 0.800 0.400 O 1.140 Z: 6 6.968 1.939 0.298 0.494 0.800 0.800 CB 1.557 6 residues pruned to eliminate duplicates Z: 6 3.264 1.518 -0.074 0.384 1.000 0.600 CB 1.175 Z: 6 9.774 1.826 0.558 0.662 1.000 1.000 CB 1.322 6 1.448 1.158 0.514 0.254 0.600 0.200 O 0.817 ? Z: 7 2.644 1.558 0.130 0.242 0.667 0.167 O 1.240 Z: 9 2.702 1.523 0.103 0.330 0.625 0.250 CB 1.097 Z: 6 3.156 1.102 0.501 0.742 0.800 0.600 CB 0.859 Z: 11 3.810 1.718 -0.018 0.317 0.800 0.300 CB 1.093 Z: 6 4.775 1.495 0.431 0.432 1.000 0.800 O 1.070 Z: 8 6.237 2.142 0.053 0.464 0.714 0.571 O 1.517 Z: 6 6.741 1.819 0.770 0.347 0.800 0.400 O 1.383 Z: 9 5.949 1.538 0.940 0.335 0.750 0.500 N 1.125 6 residues pruned to eliminate duplicates Z: 8 7.234 1.999 0.324 0.418 0.857 0.429 CB 1.314 Z: 6 11.507 1.550 1.445 0.845 1.000 0.600 N 1.010 Z: 7 3.999 1.284 0.170 0.886 0.833 0.833 CB 0.941 Z: 10 6.463 1.770 0.432 0.393 0.889 0.444 O 1.071 Z: 6 4.500 1.486 0.408 0.461 1.000 0.600 O 1.001 7 residues pruned to eliminate duplicates Z: 7 2.307 1.421 0.216 0.217 0.667 0.167 CB 1.140 Z: 7 4.719 1.925 0.548 0.378 0.500 0.333 CB 1.473 Z: 9 3.412 1.827 0.355 0.283 0.500 0.375 CB 1.244 Z: 11 6.932 1.674 0.135 0.479 0.800 0.400 CB 1.474 Z: 9 2.182 1.277 0.365 0.175 0.625 0.500 CB 1.050 6 1.830 1.179 0.344 0.291 0.800 0.400 N 0.817 ? Z: 8 2.916 1.568 0.382 0.071 0.714 0.286 CB 1.246 Z: 8 4.939 1.371 0.491 0.570 0.857 0.429 CB 0.997 Z: 9 2.315 1.513 0.276 0.126 0.625 0.250 CB 1.084 Using tripeptides from previous cycle as seeds Z: 7 7.873 1.953 0.350 0.696 0.833 0.833 CB 1.223 6 residues pruned to eliminate duplicates Z: 6 8.580 1.936 0.309 0.680 0.800 0.800 CB 1.604 6 residues pruned to eliminate duplicates Z: 6 7.342 2.045 0.134 0.688 0.800 0.800 CB 1.490 6 residues pruned to eliminate duplicates Z: 7 7.757 2.092 0.292 0.670 0.667 0.500 CB 1.502 7 residues pruned to eliminate duplicates Z: 7 7.101 2.100 0.326 0.657 0.667 0.500 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 8.457 1.774 0.595 0.787 1.000 0.800 CB 1.039 Z: 6 3.897 1.619 0.583 0.456 0.600 0.600 O 1.186 6 residues pruned to eliminate duplicates Z: 11 2.943 1.676 0.361 0.310 0.500 0.200 CB 1.007 5 residues pruned to eliminate duplicates Z: 11 3.269 1.519 0.482 0.464 0.600 0.300 CB 0.794 11 residues pruned to eliminate duplicates 7 1.756 1.793 0.139 0.083 0.500 0.167 CB 1.203 ? Z: 9 8.380 2.019 0.408 0.399 1.000 0.250 CB 1.159 Z: 7 11.700 2.371 0.408 0.753 0.833 0.833 CB 1.369 8 residues pruned to eliminate duplicates Z: 8 9.769 2.048 0.661 0.784 0.857 0.857 CB 0.986 8 residues pruned to eliminate duplicates Z: 7 8.373 2.288 0.268 0.571 0.833 0.333 CB 1.319 7 residues pruned to eliminate duplicates Z: 7 6.327 1.947 0.521 0.220 0.833 0.333 N 1.455 Z: 6 9.631 1.862 0.427 0.630 1.000 0.800 N 1.434 7 residues pruned to eliminate duplicates Z: 6 8.770 1.649 0.711 0.795 1.000 0.800 N 1.073 6 residues pruned to eliminate duplicates Z: 8 2.895 1.702 0.092 0.316 0.571 0.000 CB 1.262 Z: 7 10.167 2.028 0.533 0.614 1.000 0.500 CB 1.199 13 residues pruned to eliminate duplicates Z: 6 5.831 2.113 0.312 0.496 0.800 0.200 CB 1.180 6 residues pruned to eliminate duplicates Z: 9 6.392 1.851 0.374 0.379 0.875 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 10 5.791 1.835 0.232 0.466 0.778 0.444 CB 1.136 10 residues pruned to eliminate duplicates Z: 7 7.607 2.103 0.094 0.647 0.833 0.500 CB 1.413 Z: 6 5.172 1.980 0.405 0.243 0.800 0.000 CB 1.399 8 residues pruned to eliminate duplicates Z: 8 5.577 1.795 0.445 0.405 0.714 0.143 N 1.256 5 residues pruned to eliminate duplicates Z: 8 13.819 1.902 0.917 0.787 1.000 0.286 CB 1.113 Z: 9 10.253 1.792 0.825 0.869 0.875 0.625 CB 0.925 9 residues pruned to eliminate duplicates Z: 7 13.031 2.101 1.071 0.726 1.000 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 8 12.725 1.970 1.223 0.595 0.857 0.429 CB 1.170 8 residues pruned to eliminate duplicates Z: 8 9.676 1.888 0.981 0.544 0.857 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 10 8.581 1.694 0.782 0.479 0.778 0.333 CB 1.244 10 residues pruned to eliminate duplicates Z: 9 8.231 1.738 0.965 0.560 0.875 0.500 CB 0.918 9 residues pruned to eliminate duplicates Z: 10 5.197 1.779 0.211 0.278 0.778 0.333 O 1.328 Z: 6 7.532 1.913 0.607 0.524 0.800 0.200 CB 1.338 Z: 8 7.419 1.789 0.165 0.744 0.857 0.143 CB 1.262 6 residues pruned to eliminate duplicates Z: 6 15.929 1.931 0.824 0.716 1.000 0.400 N 1.664 18 residues pruned to eliminate duplicates 74 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 8 E: 8 F: 12 G: 6 H: 6 I: 8 J: 6 CC for partial structure against native data = 9.70 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.299, Contrast = 0.519, Connect. = 0.640 for dens.mod. cycle 1 = 0.299, Contrast = 0.609, Connect. = 0.662 for dens.mod. cycle 2 = 0.299, Contrast = 0.623, Connect. = 0.689 for dens.mod. cycle 3 = 0.299, Contrast = 0.614, Connect. = 0.699 for dens.mod. cycle 4 = 0.299, Contrast = 0.609, Connect. = 0.706 for dens.mod. cycle 5 = 0.299, Contrast = 0.602, Connect. = 0.710 for dens.mod. cycle 6 = 0.299, Contrast = 0.598, Connect. = 0.713 for dens.mod. cycle 7 = 0.299, Contrast = 0.595, Connect. = 0.717 for dens.mod. cycle 8 = 0.299, Contrast = 0.593, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.590, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1085 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 9.004 1.932 0.728 0.551 0.667 0.500 CB 1.571 B: 7 5.567 1.730 0.489 0.715 0.833 0.500 CB 0.872 5 residues pruned to eliminate duplicates C: 7 9.134 1.767 0.700 0.792 0.833 0.333 CB 1.152 D: 6 8.720 1.829 0.816 0.568 0.800 0.800 O 1.374 E: 8 7.129 1.920 0.067 0.507 0.857 0.714 O 1.524 F: 6 5.010 2.249 0.460 0.535 0.600 0.400 CB 1.099 G: 8 3.532 1.820 0.173 0.282 0.571 0.429 CB 1.399 H: 6 4.985 1.718 0.193 0.442 0.800 0.400 CB 1.443 I: 6 5.948 1.916 0.544 0.574 0.600 0.600 CB 1.395 J: 6 8.075 1.956 0.592 0.771 1.000 0.800 CB 0.913 K: 7 13.426 2.186 0.726 0.863 0.833 0.333 CB 1.279 L: 7 3.358 1.553 0.077 0.415 0.667 0.500 N 1.343 M: 7 9.401 1.463 1.281 0.641 1.000 0.833 CB 1.007 N: 8 4.603 1.691 0.540 0.171 0.857 0.429 CB 1.162 O: 7 2.482 1.535 -0.098 0.407 0.667 0.500 O 1.211 6 residues pruned to eliminate duplicates P: 9 4.386 1.431 0.746 0.308 0.875 0.250 CB 0.878 Q: 12 5.467 1.400 0.292 0.434 0.818 0.273 N 1.193 7 1.797 1.395 0.389 0.132 0.500 0.167 O 1.199 ? R: 6 4.109 1.612 0.440 0.287 0.800 0.800 O 1.256 S: 9 5.344 1.771 0.506 0.209 0.750 0.375 CB 1.332 T: 7 5.206 1.797 0.123 0.315 1.000 0.500 N 1.292 U: 11 6.504 1.695 0.563 0.285 0.700 0.400 N 1.414 V: 8 3.621 1.701 0.017 0.251 0.714 0.429 N 1.476 W: 6 3.435 1.659 0.704 0.286 0.600 0.200 CB 1.152 X: 6 4.072 1.905 0.596 0.630 0.600 0.400 CB 0.883 11 residues pruned to eliminate duplicates Y: 6 2.434 1.193 0.357 0.295 1.000 0.600 O 0.846 Z: 7 3.927 1.565 0.338 0.327 0.833 0.333 CB 1.111 Z: 6 2.917 1.454 0.635 0.348 0.600 0.400 CB 1.079 Z: 6 12.092 1.910 0.858 0.689 1.000 0.800 CB 1.282 Z: 9 3.966 1.857 0.184 0.171 0.625 0.500 CB 1.520 Z: 6 5.038 1.276 0.883 0.533 0.800 0.400 CB 1.134 Z: 7 4.392 1.422 0.623 0.500 0.833 0.167 O 0.932 Z: 10 3.790 1.600 0.236 0.328 0.667 0.333 O 1.157 Z: 11 3.762 1.605 0.269 0.267 0.600 0.400 CB 1.268 Z: 7 4.756 1.685 0.276 0.425 0.833 0.500 CB 1.172 8 residues pruned to eliminate duplicates Z: 6 7.078 1.585 1.262 0.679 0.800 0.400 N 0.936 Z: 9 2.786 1.936 -0.135 0.351 0.625 0.375 CB 1.106 Z: 9 8.860 1.791 0.675 0.257 0.875 0.500 CB 1.577 15 residues pruned to eliminate duplicates Z: 12 4.548 1.804 0.087 0.223 0.727 0.364 CB 1.330 Z: 7 6.268 1.513 0.549 0.706 0.833 0.833 CB 1.087 6 0.372 1.571 0.176 0.392 0.800 0.600 CB 0.126 ? Z: 8 2.682 1.504 0.523 0.169 0.571 0.143 N 1.157 Z: 7 6.128 1.297 0.637 0.631 1.000 0.333 CB 1.041 Z: 8 4.568 1.504 0.553 0.341 0.857 0.286 CB 1.025 Z: 7 2.834 1.515 0.237 0.281 0.667 0.333 CB 1.186 6 1.916 1.336 -0.210 0.488 1.000 0.600 N 0.821 ? Z: 6 3.135 1.390 0.417 0.278 0.800 0.600 N 1.143 Z: 7 3.873 1.738 0.451 0.348 0.667 0.500 CB 1.109 7 1.886 1.633 0.350 0.186 0.833 0.333 CB 0.611 ? Z: 9 2.581 1.545 0.374 0.258 0.750 0.375 CB 0.756 Z: 11 5.117 1.896 0.332 0.442 0.800 0.500 CB 0.850 Z: 6 4.379 1.626 0.632 0.601 0.600 0.200 CB 1.118 Z: 6 7.699 1.768 0.861 0.356 0.800 0.200 CB 1.528 Z: 7 9.185 2.220 0.610 0.711 0.667 0.500 CB 1.299 18 residues pruned to eliminate duplicates Z: 7 2.104 1.288 0.190 0.215 0.833 0.500 N 0.941 6 1.597 1.320 -0.110 0.292 0.800 0.600 CB 0.959 ? Z: 6 3.897 1.632 -0.055 0.436 1.000 0.600 N 1.207 Z: 10 3.513 1.455 0.239 0.325 0.778 0.556 CB 1.013 Z: 6 4.064 1.458 0.344 0.498 0.800 0.600 O 1.162 Using tripeptides from previous cycle as seeds Z: 9 6.277 1.721 0.291 0.420 0.875 0.625 CB 1.240 7 residues pruned to eliminate duplicates Z: 7 8.910 1.994 0.638 0.671 0.833 0.500 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 6.701 1.931 0.685 0.392 0.667 0.500 CB 1.414 7 residues pruned to eliminate duplicates Z: 7 11.389 1.838 0.793 0.700 0.833 0.667 CB 1.411 21 residues pruned to eliminate duplicates 6 1.546 1.507 0.729 0.189 0.600 0.200 CB 0.642 ? Z: 6 3.381 1.353 0.447 0.757 0.600 0.200 N 1.024 Z: 6 2.816 1.370 0.757 0.321 0.600 0.600 O 1.061 Z: 8 8.234 1.946 0.368 0.640 0.714 0.571 CB 1.437 Z: 7 9.671 1.970 0.383 0.715 0.833 0.833 CB 1.430 8 residues pruned to eliminate duplicates Z: 7 9.885 1.949 0.376 0.814 0.833 0.833 O 1.373 7 residues pruned to eliminate duplicates Z: 8 7.751 1.720 0.326 0.595 0.857 0.571 CB 1.369 14 residues pruned to eliminate duplicates Z: 7 11.531 2.100 0.383 0.817 0.833 0.667 CB 1.476 7 residues pruned to eliminate duplicates Z: 7 10.765 2.086 0.356 0.818 0.833 0.667 CB 1.414 7 residues pruned to eliminate duplicates Z: 7 4.102 1.763 0.498 0.226 0.667 0.333 O 1.310 Z: 6 5.804 1.936 0.471 0.662 0.800 0.400 CB 0.981 Z: 6 4.397 1.924 0.419 0.675 0.600 0.400 CB 1.022 6 residues pruned to eliminate duplicates Z: 6 3.052 1.929 0.640 0.416 0.400 0.400 CB 1.177 6 residues pruned to eliminate duplicates Z: 8 5.036 2.219 0.379 0.313 0.714 0.286 CB 1.071 8 residues pruned to eliminate duplicates Z: 7 5.018 2.168 0.304 0.593 0.667 0.333 CB 0.995 7 residues pruned to eliminate duplicates Z: 8 4.234 2.159 0.527 0.445 0.571 0.571 CB 0.899 8 residues pruned to eliminate duplicates Z: 6 9.853 2.443 0.905 0.693 0.600 0.600 CB 1.322 6 residues pruned to eliminate duplicates Z: 8 10.523 1.937 0.354 0.455 1.000 0.714 CB 1.588 Z: 7 12.143 1.844 0.566 0.841 0.833 0.833 CB 1.536 9 residues pruned to eliminate duplicates Z: 8 4.970 1.646 0.477 0.308 0.857 0.286 CB 1.116 Z: 6 3.282 1.787 0.327 0.312 0.600 0.200 O 1.270 6 residues pruned to eliminate duplicates Z: 7 4.762 1.887 0.256 0.156 0.833 0.167 O 1.501 7 residues pruned to eliminate duplicates Z: 7 7.174 1.973 -0.039 0.637 1.000 0.667 O 1.359 7 residues pruned to eliminate duplicates Z: 7 9.324 1.638 0.485 0.713 1.000 0.833 O 1.289 8 residues pruned to eliminate duplicates Z: 7 6.398 1.911 0.493 0.488 0.667 0.167 CB 1.390 Z: 7 10.239 1.673 0.692 0.704 0.833 0.500 N 1.472 7 residues pruned to eliminate duplicates 87 residues left after pruning, divided into chains as follows: A: 12 B: 10 C: 7 D: 10 E: 7 F: 6 G: 7 H: 8 I: 6 J: 7 K: 7 CC for partial structure against native data = 10.30 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.299, Contrast = 0.512, Connect. = 0.638 for dens.mod. cycle 1 = 0.299, Contrast = 0.589, Connect. = 0.653 for dens.mod. cycle 2 = 0.299, Contrast = 0.610, Connect. = 0.683 for dens.mod. cycle 3 = 0.299, Contrast = 0.601, Connect. = 0.693 for dens.mod. cycle 4 = 0.299, Contrast = 0.595, Connect. = 0.700 for dens.mod. cycle 5 = 0.299, Contrast = 0.589, Connect. = 0.706 for dens.mod. cycle 6 = 0.299, Contrast = 0.584, Connect. = 0.710 for dens.mod. cycle 7 TimeTaking 109.88