null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:03:54 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: ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.ins Phases from ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.phi Native data from ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.hkl Listing output to ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.lst Phases output to ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.phs Poly-Ala trace output to ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 21657 Reflections read from file ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.phi 21657 Reflections read from file ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.hkl 21657 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000128h^2 -0.000151k^2 +0.000286l^2 +0.000000kl +0.000319hl +0.000000hk 2420 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 49 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.725 = 0.300, Contrast = 0.299, Connect. = 0.562 for dens.mod. cycle 1 = 0.300, Contrast = 0.374, Connect. = 0.593 for dens.mod. cycle 2 = 0.300, Contrast = 0.443, Connect. = 0.632 for dens.mod. cycle 3 = 0.300, Contrast = 0.464, Connect. = 0.643 for dens.mod. cycle 4 = 0.300, Contrast = 0.478, Connect. = 0.650 for dens.mod. cycle 5 = 0.300, Contrast = 0.488, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.495, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.501, Connect. = 0.662 for dens.mod. cycle 8 = 0.300, Contrast = 0.505, Connect. = 0.663 for dens.mod. cycle 9 = 0.300, Contrast = 0.509, Connect. = 0.665 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2426 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 736 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.297 1.566 -0.010 0.279 0.800 0.600 N 1.062 B: 10 3.233 1.464 0.399 0.201 0.667 0.333 CB 1.125 C: 8 2.632 1.358 0.176 0.398 0.857 0.429 CB 0.810 D: 8 2.813 1.612 0.108 0.306 0.571 0.286 N 1.292 5 residues pruned to eliminate duplicates E: 7 6.625 1.523 0.586 0.554 1.000 0.667 N 1.063 6 1.293 1.334 0.337 0.245 0.800 0.600 CB 0.544 ? 6 1.762 1.410 0.563 0.428 0.600 0.600 CB 0.642 ? F: 6 2.796 1.400 0.673 0.348 0.800 0.400 N 0.787 G: 11 7.986 1.507 0.756 0.810 1.000 0.700 CB 0.728 H: 8 9.483 1.548 0.867 0.878 0.857 0.429 O 1.050 I: 6 2.874 1.715 0.188 0.242 0.600 0.400 N 1.417 J: 11 3.216 1.349 0.533 0.226 0.700 0.400 N 0.968 K: 8 2.319 1.324 0.339 0.318 0.714 0.571 CB 0.846 L: 7 5.514 1.588 0.270 0.414 1.000 0.500 CB 1.221 M: 10 3.677 1.478 0.372 0.362 0.778 0.333 CB 0.901 6 1.216 1.161 0.511 0.621 0.800 0.400 CB 0.346 ? 7 1.836 1.269 0.399 0.244 0.833 0.667 CB 0.681 ? N: 6 2.857 1.414 0.533 0.296 0.600 0.400 N 1.234 O: 6 3.976 1.619 0.245 0.298 0.800 0.800 CB 1.381 P: 10 5.010 1.408 0.348 0.564 0.889 0.556 CB 0.930 Q: 20 3.328 1.344 0.309 0.357 0.737 0.474 CB 0.687 R: 7 2.789 1.308 -0.035 0.471 1.000 0.667 CB 0.929 S: 10 4.304 1.520 0.257 0.427 0.667 0.556 CB 1.214 8 1.368 1.434 0.069 0.208 0.571 0.286 N 0.834 ? T: 10 6.552 1.113 0.707 0.771 1.000 0.667 C 0.904 U: 6 4.504 1.530 1.209 0.294 0.600 0.600 CB 1.251 6 1.455 1.093 0.113 0.295 1.000 0.600 N 0.672 ? V: 9 3.103 1.418 0.524 0.253 0.625 0.125 N 1.078 6 1.745 1.365 0.818 0.256 0.600 0.400 N 0.693 ? W: 9 4.119 1.461 0.353 0.518 0.750 0.750 CB 0.966 X: 8 2.738 1.438 0.448 0.222 0.714 0.429 CB 0.964 6 1.626 1.413 0.218 0.311 1.000 0.600 CB 0.521 ? 7 1.970 1.293 0.309 0.248 0.667 0.500 N 0.953 ? Y: 11 4.038 1.587 0.335 0.254 0.600 0.300 N 1.332 Z: 10 2.999 1.397 0.267 0.281 0.667 0.333 N 1.085 Z: 6 2.605 1.433 0.559 0.134 0.800 0.200 N 1.027 Z: 6 3.433 1.378 0.683 0.460 0.800 0.800 CB 0.862 Z: 6 2.814 1.383 0.871 0.376 0.600 0.400 CB 0.925 Z: 6 6.892 1.624 0.583 0.728 0.800 0.800 CB 1.221 8 0.880 1.130 0.325 0.387 0.714 0.429 N 0.351 ? Z: 6 3.704 1.531 0.537 0.730 1.000 0.800 CB 0.573 Z: 7 2.270 1.374 0.637 0.282 0.500 0.333 CB 1.055 Z: 8 5.584 1.277 0.675 0.547 0.857 0.571 CB 1.099 Z: 10 5.791 1.455 0.328 0.432 0.889 0.222 N 1.207 Z: 18 5.615 1.355 0.524 0.294 0.765 0.353 O 1.086 6 residues pruned to eliminate duplicates Z: 6 3.874 1.491 0.222 0.607 0.800 0.600 CB 1.074 Z: 10 3.291 1.255 0.621 0.248 0.667 0.333 CB 1.081 Z: 6 3.986 1.293 0.204 0.632 1.000 0.600 CB 1.011 Z: 8 4.762 1.380 0.585 0.456 0.857 0.286 CB 1.004 6 1.777 1.378 0.068 0.422 0.600 0.400 CB 0.976 ? Z: 8 7.633 1.564 0.899 0.709 0.857 0.571 CB 0.937 Z: 9 2.267 1.707 0.013 0.210 0.500 0.250 CB 1.306 Z: 8 6.974 1.473 0.844 0.768 0.857 0.857 CB 0.893 Z: 14 8.523 1.372 0.623 0.819 1.000 0.538 CB 0.805 10 residues pruned to eliminate duplicates 6 0.239 1.368 0.981 0.833 0.800 0.800 CB 0.037 ? Z: 7 2.660 1.489 0.309 0.249 0.667 0.500 N 1.115 Z: 6 5.292 1.407 0.897 0.417 1.000 0.400 CB 0.967 7 1.866 1.508 -0.077 0.349 0.667 0.500 CB 0.967 ? Z: 6 2.268 1.286 0.564 0.300 0.800 0.400 O 0.789 Z: 6 6.542 1.354 0.578 0.744 1.000 0.800 N 1.100 Z: 8 7.113 1.239 0.936 0.791 0.857 0.571 CB 1.013 Z: 7 2.753 1.326 0.244 0.423 0.667 0.500 CB 1.108 Z: 6 2.400 1.237 0.273 0.503 0.800 0.400 O 0.849 6 residues pruned to eliminate duplicates Z: 7 4.211 1.428 0.246 0.408 1.000 0.667 CB 1.064 6 1.094 1.267 -0.113 0.299 0.600 0.600 CB 0.908 ? Z: 8 3.078 1.532 0.542 0.232 0.857 0.714 CB 0.784 Z: 6 2.959 1.574 -0.113 0.577 1.000 0.800 CB 0.881 6 1.254 1.607 0.249 0.337 0.400 0.400 CB 0.835 ? Z: 6 5.288 1.339 0.328 0.848 1.000 0.800 CB 0.986 Z: 6 2.410 1.177 0.397 0.528 1.000 0.200 CB 0.638 Z: 9 6.039 1.127 0.400 0.896 1.000 1.000 O 0.969 Z: 12 4.000 1.520 0.504 0.377 0.636 0.364 CB 0.945 7 residues pruned to eliminate duplicates 6 1.326 1.082 0.055 0.499 0.800 0.400 CB 0.650 ? Z: 6 3.610 1.340 0.102 0.522 1.000 0.600 N 1.070 Z: 7 3.165 1.289 -0.044 0.822 1.000 0.667 CB 0.793 6 1.427 1.323 -0.014 0.299 1.000 0.800 CB 0.612 ? 7 1.555 1.522 0.371 0.250 0.500 0.333 CB 0.812 ? Z: 7 4.452 1.311 0.362 0.494 0.833 0.667 N 1.228 Z: 7 3.324 1.333 0.370 0.401 1.000 0.500 CB 0.825 8 1.498 1.311 -0.010 0.330 0.714 0.571 CB 0.735 ? Z: 6 5.831 1.420 0.404 0.700 1.000 0.600 CB 1.090 Z: 8 3.007 1.346 0.759 0.247 0.571 0.571 CB 1.125 Z: 10 2.560 1.567 0.255 0.412 0.667 0.222 CB 0.714 6 1.920 1.365 0.315 0.291 0.600 0.400 CB 1.008 ? Z: 10 2.681 1.407 0.364 0.217 0.667 0.333 CB 0.975 Z: 6 4.587 1.478 0.797 0.297 0.800 0.400 O 1.212 Z: 6 3.130 1.390 0.596 0.267 1.000 1.000 O 0.823 9 1.377 1.547 0.067 0.187 0.625 0.625 CB 0.687 ? Z: 10 3.088 1.317 0.172 0.414 0.889 0.556 CB 0.821 Z: 9 5.362 1.303 0.448 0.658 0.875 0.375 CB 0.992 Z: 11 3.485 1.549 0.673 0.269 0.500 0.200 CB 1.106 7 residues pruned to eliminate duplicates 6 1.924 1.281 0.120 0.441 0.800 0.600 CB 0.796 ? Z: 8 5.152 1.529 0.393 0.482 0.857 0.429 CB 1.086 Z: 6 2.114 1.280 0.389 0.289 0.800 0.400 N 0.843 Z: 6 2.785 1.454 0.433 0.481 0.600 0.600 CB 1.015 Z: 15 6.138 1.446 0.176 0.498 0.786 0.429 N 1.230 Z: 6 2.446 1.452 0.549 0.118 0.800 0.400 N 0.984 Z: 9 3.319 1.507 0.089 0.408 0.750 0.625 CB 1.050 9 residues pruned to eliminate duplicates Z: 6 3.716 1.389 0.528 0.438 0.800 0.600 N 1.043 Z: 14 6.849 1.521 0.588 0.483 0.769 0.538 CB 1.041 Z: 11 5.424 1.398 0.223 0.726 0.900 0.800 CB 0.909 6 1.121 1.324 0.577 0.294 0.600 0.600 CB 0.504 ? Z: 9 2.494 1.473 1.022 0.283 0.500 0.375 CB 0.755 Z: 8 2.425 1.250 0.176 0.219 0.857 0.429 O 1.012 6 0.800 1.064 0.436 0.449 1.000 0.600 N 0.247 ? 6 0.882 1.512 -0.386 0.264 0.600 0.600 CB 0.927 ? Z: 10 4.300 1.402 0.092 0.526 0.778 0.667 O 1.174 Z: 7 2.405 1.429 0.398 0.240 0.500 0.500 CB 1.328 6 1.916 1.356 0.826 0.297 0.600 0.400 CB 0.724 ? Z: 8 6.165 1.427 0.341 0.788 0.857 0.857 CB 1.103 Z: 10 5.366 1.520 0.863 0.374 0.667 0.444 O 1.084 Z: 6 2.425 1.493 0.381 0.402 0.600 0.600 CB 0.972 Z: 6 2.824 1.302 0.193 0.642 1.000 0.800 CB 0.712 Z: 10 3.439 1.409 0.378 0.355 0.778 0.556 N 0.887 Z: 6 2.455 1.345 0.500 0.466 0.800 0.600 CB 0.704 Z: 6 5.039 1.385 0.788 0.714 1.000 0.600 CB 0.750 Z: 6 3.860 1.204 0.902 0.775 0.800 0.400 CB 0.739 6 1.417 1.326 -0.026 0.413 1.000 0.800 CB 0.537 ? 6 1.781 1.345 0.277 0.292 0.600 0.400 N 0.976 ? Z: 7 4.468 1.311 0.705 0.486 1.000 0.667 N 0.828 Z: 11 5.968 1.615 0.231 0.447 0.800 0.500 CB 1.253 Z: 10 2.030 1.258 0.613 0.108 0.556 0.222 N 0.987 Z: 9 2.597 1.421 0.248 0.301 0.625 0.500 CB 1.034 Z: 6 3.235 1.211 0.219 0.565 1.000 0.400 CB 0.920 Z: 7 4.440 1.121 0.420 0.859 1.000 0.667 O 0.837 Z: 7 2.196 1.439 0.605 0.251 0.667 0.500 N 0.775 Z: 7 3.767 1.364 0.372 0.400 0.833 0.333 O 1.095 7 1.545 1.375 0.362 0.293 0.667 0.333 CB 0.637 ? 6 1.376 1.409 -0.015 0.282 0.800 0.600 CB 0.709 ? Z: 10 4.002 1.401 0.222 0.332 0.778 0.444 N 1.205 Z: 19 3.473 1.341 0.516 0.217 0.556 0.167 CB 1.011 Z: 6 3.742 1.260 0.653 0.563 0.800 0.400 N 0.944 7 1.529 1.316 0.165 0.202 0.833 0.333 CB 0.696 ? Z: 13 6.307 1.434 0.471 0.357 0.917 0.667 CB 1.099 Z: 7 2.665 1.194 0.046 0.668 1.000 0.833 N 0.746 Z: 6 2.878 1.406 0.531 0.406 0.800 0.400 CB 0.825 Z: 7 2.882 1.380 -0.014 0.429 0.833 0.667 CB 1.117 Z: 9 4.398 1.478 0.443 0.327 0.750 0.375 C 1.175 7 1.938 1.350 0.088 0.246 0.667 0.500 N 1.082 ? Z: 6 3.608 1.393 0.569 0.462 0.800 0.600 N 0.959 Z: 7 2.036 1.229 0.463 0.232 0.667 0.667 CB 0.948 Z: 8 7.356 1.394 0.807 0.747 0.857 0.857 N 1.032 Z: 10 4.027 1.256 0.367 0.751 0.889 0.556 CB 0.703 Z: 7 4.514 1.355 0.647 0.577 0.667 0.333 O 1.150 7 residues pruned to eliminate duplicates Z: 20 4.648 1.370 0.455 0.261 0.737 0.368 CB 0.954 9 residues pruned to eliminate duplicates Z: 6 4.087 1.482 0.450 0.661 0.600 0.400 CB 1.221 Z: 8 3.193 1.374 0.266 0.438 0.714 0.429 CB 1.036 Z: 8 2.617 1.334 0.471 0.348 0.571 0.286 N 1.040 Z: 6 2.008 1.166 0.612 0.273 0.800 0.400 CB 0.772 Z: 6 2.731 1.467 0.398 0.381 0.600 0.400 O 1.127 Z: 8 3.965 1.334 0.431 0.352 0.857 0.286 O 1.075 Z: 16 2.890 1.521 0.214 0.156 0.667 0.133 CB 0.923 289 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 8 E: 6 F: 8 G: 22 H: 8 I: 8 J: 8 K: 8 L: 15 M: 6 N: 8 O: 9 P: 6 Q: 8 R: 10 S: 11 T: 7 U: 7 V: 8 W: 6 X: 8 Y: 6 Z: 6 Z: 8 Z: 6 Z: 7 Z: 7 Z: 6 Z: 8 Z: 6 Z: 13 Z: 8 CC for partial structure against native data = 13.27 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.370, Connect. = 0.558 for dens.mod. cycle 1 = 0.300, Contrast = 0.426, Connect. = 0.569 for dens.mod. cycle 2 = 0.300, Contrast = 0.496, Connect. = 0.618 for dens.mod. cycle 3 = 0.300, Contrast = 0.519, Connect. = 0.634 for dens.mod. cycle 4 = 0.300, Contrast = 0.532, Connect. = 0.645 for dens.mod. cycle 5 = 0.300, Contrast = 0.540, Connect. = 0.652 for dens.mod. cycle 6 = 0.300, Contrast = 0.545, Connect. = 0.657 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.661 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.665 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.667 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2575 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 670 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.935 1.701 0.238 0.822 1.000 0.500 O 1.310 B: 7 14.165 1.789 0.995 0.765 1.000 0.500 CB 1.281 C: 13 7.582 1.890 0.325 0.780 0.833 0.667 CB 0.819 9 residues pruned to eliminate duplicates D: 12 6.817 1.728 0.101 0.435 0.909 0.545 CB 1.271 E: 6 5.784 1.969 0.059 0.508 0.800 0.800 CB 1.538 F: 8 5.473 1.544 0.344 0.864 0.857 0.714 CB 0.853 G: 8 6.680 1.718 0.452 0.738 0.714 0.286 CB 1.144 H: 9 2.323 1.276 0.022 0.316 0.875 0.375 CB 0.883 I: 9 9.281 1.745 0.181 0.741 1.000 0.625 CB 1.283 J: 7 2.947 1.566 0.275 0.316 0.833 0.167 CB 0.886 K: 12 6.380 1.654 0.355 0.238 0.909 0.273 N 1.279 L: 13 4.685 1.616 0.228 0.339 0.750 0.250 O 1.083 M: 9 5.106 1.437 0.357 0.586 0.750 0.500 O 1.137 N: 9 8.476 1.495 0.487 0.708 0.875 0.625 N 1.275 O: 6 2.744 1.720 0.575 0.307 0.600 0.600 CB 0.936 P: 8 4.799 1.630 0.217 0.417 0.714 0.429 CB 1.395 Q: 6 2.634 1.467 0.513 0.297 0.600 0.600 O 1.110 R: 10 4.994 1.679 0.085 0.283 0.889 0.444 CB 1.314 S: 6 5.883 1.801 0.960 0.408 0.600 0.600 CB 1.369 T: 7 5.210 1.480 0.835 0.339 0.833 0.667 CB 1.120 U: 6 4.925 1.797 0.476 0.814 0.800 0.800 CB 0.790 8 residues pruned to eliminate duplicates 6 1.411 1.409 0.940 0.299 0.600 0.600 CB 0.482 ? V: 8 4.082 1.541 0.226 0.467 0.714 0.714 N 1.182 W: 8 5.149 1.754 0.165 0.589 0.857 0.571 CB 1.020 6 residues pruned to eliminate duplicates X: 12 9.214 1.778 0.458 0.837 1.000 0.818 CB 0.801 12 residues pruned to eliminate duplicates Y: 7 12.845 1.977 0.393 0.847 0.833 0.833 N 1.697 8 residues pruned to eliminate duplicates Z: 6 3.704 1.656 0.735 0.351 0.600 0.600 CB 1.129 Z: 6 2.717 1.510 0.336 0.612 0.800 0.600 CB 0.677 Z: 9 6.439 1.684 0.592 0.493 0.750 0.375 CB 1.140 8 residues pruned to eliminate duplicates Z: 6 2.872 1.641 0.022 0.314 0.800 0.400 CB 1.176 Z: 7 8.234 1.855 0.093 0.626 1.000 0.667 N 1.472 8 residues pruned to eliminate duplicates Z: 6 4.611 1.589 0.976 0.245 0.800 0.400 N 1.103 Z: 7 9.670 1.490 0.686 0.802 1.000 0.833 O 1.206 Z: 8 2.789 1.627 0.168 0.332 0.857 0.286 CB 0.778 Z: 7 4.567 1.596 0.110 0.568 0.833 0.667 CB 1.182 6 residues pruned to eliminate duplicates Z: 9 4.388 1.504 0.490 0.346 0.750 0.500 CB 1.091 9 residues pruned to eliminate duplicates Z: 6 6.091 1.650 0.632 0.797 0.800 0.400 CB 0.975 Z: 6 2.929 1.707 -0.004 0.492 0.600 0.600 CB 1.294 6 1.631 1.166 0.189 0.479 0.800 0.400 CB 0.672 ? Z: 6 7.056 1.660 0.909 0.602 0.800 0.200 N 1.129 Z: 8 3.457 1.708 0.029 0.246 0.714 0.429 O 1.395 Z: 12 5.210 1.518 0.171 0.312 0.909 0.455 CB 1.196 Z: 8 5.051 1.601 0.546 0.273 0.857 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 10 3.950 1.538 0.582 0.267 0.556 0.333 CB 1.270 10 residues pruned to eliminate duplicates Z: 10 2.846 1.443 0.397 0.259 0.556 0.333 CB 1.117 Z: 6 3.285 1.573 0.116 0.509 0.800 0.800 CB 1.037 Z: 6 3.002 1.546 1.022 0.448 0.600 0.400 CB 0.755 Z: 7 6.345 1.629 0.543 0.718 0.667 0.667 CB 1.269 7 1.959 1.680 0.365 0.249 0.333 0.333 CB 1.396 ? Z: 10 2.135 1.331 0.276 0.186 0.556 0.222 O 1.099 Z: 7 3.489 1.366 0.799 0.487 0.667 0.500 CB 0.881 Z: 9 3.604 1.622 0.486 0.324 0.625 0.375 CB 1.026 Z: 6 3.204 1.142 0.533 0.753 0.800 0.600 N 0.816 Z: 7 2.453 1.399 0.446 0.277 0.667 0.500 C 0.956 Z: 6 2.354 1.402 0.387 0.497 0.800 0.600 CB 0.679 Z: 10 7.965 1.455 0.788 0.571 0.778 0.556 N 1.225 Z: 6 4.233 1.500 0.418 0.324 0.800 0.400 CB 1.351 Z: 6 5.326 1.817 0.660 0.302 1.000 0.400 N 0.984 6 residues pruned to eliminate duplicates Z: 9 4.208 1.567 0.148 0.300 0.875 0.500 CB 1.181 Z: 10 4.217 1.599 0.434 0.204 0.778 0.333 CB 1.119 Z: 7 2.614 1.572 0.350 0.356 0.500 0.167 CB 1.175 Z: 9 3.824 1.541 0.687 0.257 0.750 0.375 CB 0.916 Z: 6 3.526 1.635 0.338 0.522 0.600 0.600 CB 1.175 Z: 6 4.272 1.702 0.299 0.364 0.800 0.600 CB 1.251 6 1.747 1.505 0.620 0.300 0.600 0.600 CB 0.668 ? 8 1.141 1.527 0.563 0.288 0.286 0.286 CB 0.802 ? Z: 7 6.634 1.537 0.467 0.757 0.833 0.667 CB 1.147 Z: 7 4.506 1.564 0.527 0.250 0.833 0.667 O 1.233 10 residues pruned to eliminate duplicates Z: 7 2.467 1.637 -0.560 0.749 1.000 0.833 CB 1.121 Z: 6 4.869 1.233 0.379 0.870 1.000 1.000 CA 0.935 6 residues pruned to eliminate duplicates Z: 13 3.749 1.367 0.591 0.379 0.500 0.333 CB 1.133 13 residues pruned to eliminate duplicates Z: 8 3.438 1.517 0.123 0.381 0.714 0.429 N 1.213 Z: 8 2.666 1.716 0.426 0.259 0.429 0.286 O 1.266 8 residues pruned to eliminate duplicates Z: 19 10.560 1.742 0.215 0.385 0.944 0.667 N 1.407 12 residues pruned to eliminate duplicates Z: 7 6.330 1.489 0.760 0.539 0.833 0.667 CB 1.140 Z: 7 3.059 1.522 0.897 0.306 0.500 0.333 CB 1.073 Z: 7 3.701 1.258 0.457 0.402 0.833 0.500 CB 1.096 Z: 8 4.800 1.421 0.291 0.740 1.000 0.714 N 0.797 8 residues pruned to eliminate duplicates 6 1.675 1.392 0.437 0.299 0.600 0.600 CB 0.781 ? 7 1.318 1.226 0.296 0.249 0.667 0.333 CB 0.678 ? Z: 10 3.886 1.436 0.308 0.681 0.778 0.667 CB 0.751 Z: 8 4.100 1.591 -0.032 0.540 0.857 0.571 O 1.128 7 residues pruned to eliminate duplicates Z: 6 7.112 1.841 0.170 0.804 1.000 0.800 CB 1.132 Z: 9 3.498 1.535 0.586 0.276 0.625 0.250 CB 1.048 Z: 7 2.623 1.281 0.260 0.470 0.833 0.333 CB 0.821 Z: 7 3.094 1.311 -0.086 0.762 1.000 0.833 CB 0.835 Z: 12 3.919 1.431 0.410 0.319 0.818 0.364 CB 0.874 Z: 7 9.374 1.445 0.871 0.904 1.000 1.000 CB 1.008 7 residues pruned to eliminate duplicates Z: 14 7.546 1.756 0.462 0.486 0.769 0.692 CB 1.075 7 residues pruned to eliminate duplicates Z: 9 3.468 1.429 0.450 0.391 0.625 0.500 N 1.062 Z: 7 4.014 1.522 0.371 0.442 0.667 0.333 CB 1.251 Z: 7 3.160 1.502 0.304 0.211 0.833 0.500 CB 1.111 Z: 6 2.382 1.504 0.182 0.602 0.600 0.600 CB 0.906 Z: 6 3.529 1.422 0.141 0.456 1.000 0.600 N 1.017 Z: 6 3.113 1.535 0.716 0.298 0.800 0.600 CB 0.828 Z: 6 5.849 1.433 0.872 0.416 1.000 0.600 CB 1.064 Z: 6 6.220 1.338 0.831 0.768 0.800 0.800 N 1.119 Z: 7 2.811 1.429 0.218 0.392 0.833 0.500 CB 0.887 Z: 7 3.511 1.661 0.106 0.438 1.000 0.333 CB 0.832 Z: 15 3.237 1.364 0.407 0.280 0.571 0.214 CB 1.011 Z: 7 3.765 1.567 0.372 0.237 0.667 0.333 N 1.454 6 1.483 1.225 0.333 0.349 0.800 0.400 CB 0.598 ? Z: 6 3.802 1.392 0.519 0.466 0.800 0.600 CB 1.041 9 1.971 1.375 0.100 0.239 0.750 0.250 CB 0.831 ? Z: 11 4.467 1.400 0.644 0.395 0.700 0.400 CB 0.980 Z: 12 3.917 1.497 0.337 0.412 0.636 0.273 CB 1.017 Z: 9 3.282 1.365 0.668 0.296 0.625 0.250 N 1.024 Z: 7 3.165 1.475 1.006 0.249 0.500 0.333 CB 1.165 Z: 8 5.607 1.478 0.362 0.602 0.714 0.714 C 1.338 8 residues pruned to eliminate duplicates Z: 8 5.428 1.758 0.070 0.750 1.000 0.857 CB 0.872 8 residues pruned to eliminate duplicates Z: 6 3.404 1.400 0.706 0.704 0.800 0.400 CB 0.662 Z: 8 4.811 1.558 0.181 0.647 0.857 0.286 N 1.005 Z: 6 5.160 1.542 0.635 0.441 0.800 0.400 O 1.216 Z: 15 4.928 1.591 0.525 0.358 0.643 0.429 CB 0.985 Z: 7 8.516 1.358 1.099 0.716 0.833 0.833 N 1.204 Z: 7 2.702 1.283 0.192 0.594 0.833 0.500 N 0.791 Z: 6 2.256 1.360 0.188 0.224 0.800 0.400 CB 1.079 Z: 6 7.623 1.440 0.796 0.547 1.000 0.600 CB 1.259 Z: 6 5.001 1.156 0.507 0.820 1.000 0.800 CB 0.972 Z: 7 2.872 1.549 0.663 0.320 0.667 0.333 CB 0.832 Z: 6 4.339 1.755 0.885 0.314 0.600 0.400 CB 1.201 7 1.562 1.354 0.035 0.273 0.667 0.333 O 0.882 ? 6 1.730 1.461 0.474 0.291 0.400 0.400 CB 1.136 ? Z: 12 4.023 1.651 0.433 0.224 0.545 0.273 N 1.298 Z: 6 2.444 1.411 0.334 0.298 0.800 0.600 CB 0.909 Z: 11 6.494 1.628 0.527 0.341 0.800 0.500 CB 1.228 Z: 10 8.774 1.631 0.410 0.454 0.889 0.556 O 1.501 7 residues pruned to eliminate duplicates Z: 7 7.680 1.580 0.324 0.689 1.000 0.333 CB 1.261 Z: 7 2.270 1.742 -0.068 0.187 0.667 0.333 N 1.246 7 residues pruned to eliminate duplicates Z: 8 2.425 1.592 0.572 0.116 0.571 0.286 CB 1.041 8 residues pruned to eliminate duplicates Z: 7 2.808 1.349 0.376 0.349 0.667 0.500 CB 1.090 Z: 9 2.193 1.283 0.644 0.212 0.625 0.375 CB 0.826 Z: 6 2.478 1.376 0.092 0.468 0.800 0.600 O 0.952 Z: 9 7.123 1.448 0.338 0.822 1.000 0.750 N 0.983 Z: 6 2.941 1.296 0.113 0.316 1.000 0.600 N 1.117 Z: 12 10.265 1.718 0.449 0.489 0.909 0.636 N 1.383 13 residues pruned to eliminate duplicates 7 1.891 1.391 0.074 0.234 0.667 0.333 N 1.056 ? Z: 6 5.388 1.369 0.793 0.504 1.000 0.400 CB 0.977 Z: 7 2.223 1.611 0.538 0.167 0.500 0.333 N 1.098 Z: 8 3.147 1.217 0.238 0.618 0.714 0.571 N 0.988 Z: 8 4.661 1.480 0.509 0.645 0.857 0.429 CB 0.804 Z: 6 2.457 1.656 0.076 0.264 0.600 0.200 N 1.345 Z: 8 3.125 1.430 0.332 0.220 0.714 0.429 CB 1.206 Z: 6 7.272 1.793 0.121 0.856 1.000 0.800 CB 1.193 6 residues pruned to eliminate duplicates Z: 8 7.902 1.501 0.579 0.719 0.857 0.714 CB 1.205 Z: 6 4.809 1.246 0.504 0.579 1.000 0.600 O 1.064 Z: 6 2.926 1.459 0.585 0.399 0.800 0.600 CB 0.787 Z: 13 7.855 1.830 0.656 0.687 0.833 0.333 CB 0.757 13 residues pruned to eliminate duplicates 6 1.086 1.455 -0.011 0.100 0.800 0.400 CB 0.703 ? 7 1.962 1.307 0.150 0.306 0.833 0.500 CB 0.793 ? 6 1.154 1.458 0.127 0.236 0.800 0.200 CB 0.533 ? Z: 10 3.884 1.640 0.128 0.395 0.667 0.444 CB 1.172 7 residues pruned to eliminate duplicates 6 1.615 1.458 0.837 0.299 0.600 0.400 CB 0.563 ? Z: 7 8.756 1.460 0.823 0.709 1.000 0.667 CB 1.111 Z: 9 3.899 1.617 0.178 0.360 0.750 0.500 CB 1.122 8 residues pruned to eliminate duplicates 8 1.899 1.252 0.501 0.214 0.571 0.571 CB 0.936 ? Z: 7 2.747 1.308 0.001 0.454 0.833 0.500 O 1.078 Z: 10 2.745 1.282 0.169 0.157 0.778 0.444 N 1.194 Z: 12 6.379 1.370 0.380 0.748 0.909 0.545 CB 0.897 Z: 10 3.368 1.654 0.122 0.175 0.889 0.333 CB 1.008 10 residues pruned to eliminate duplicates Z: 11 6.263 1.479 0.535 0.456 0.800 0.400 N 1.141 Z: 6 3.209 1.624 0.619 0.134 0.600 0.400 O 1.434 6 residues pruned to eliminate duplicates Z: 9 3.128 1.410 0.103 0.339 0.750 0.500 CB 1.130 Z: 8 5.370 1.516 0.703 0.429 0.857 0.429 CB 0.988 Z: 8 3.215 1.272 0.289 0.397 0.857 0.571 CB 0.964 Z: 7 4.698 1.391 0.392 0.508 0.833 0.500 O 1.180 Z: 9 3.029 1.395 0.779 0.278 0.500 0.375 O 1.109 Z: 8 5.819 1.643 0.314 0.465 1.000 0.429 CB 1.056 Z: 10 2.200 1.365 0.564 0.217 0.667 0.222 CB 0.718 Z: 6 4.213 1.551 0.739 0.284 0.800 0.600 N 1.113 6 residues pruned to eliminate duplicates Z: 7 4.481 1.503 0.443 0.443 0.833 0.500 CB 1.074 Z: 6 3.501 1.299 0.470 0.490 0.800 0.600 CB 1.035 7 1.952 1.421 0.088 0.249 0.667 0.500 CB 1.032 ? Z: 7 2.072 1.351 0.547 0.226 0.500 0.333 O 1.114 Z: 9 4.934 1.730 0.112 0.445 0.750 0.500 CB 1.281 Z: 11 4.483 1.473 0.263 0.333 0.800 0.600 N 1.144 10 residues pruned to eliminate duplicates Z: 8 4.882 1.610 0.539 0.460 0.857 0.714 CB 0.905 Z: 7 3.779 1.317 0.819 0.458 0.833 0.333 N 0.807 Z: 14 4.364 1.618 0.024 0.217 0.769 0.308 CB 1.325 8 residues pruned to eliminate duplicates Z: 6 2.748 1.192 1.090 0.323 0.600 0.400 CA 0.999 Z: 11 3.777 1.545 0.467 0.221 0.700 0.400 CB 1.044 Z: 7 3.594 1.093 0.691 0.485 1.000 0.167 N 0.806 Z: 12 3.509 1.656 0.118 0.313 0.636 0.273 CB 1.105 Z: 8 2.085 1.373 0.461 0.120 0.714 0.143 N 0.887 Z: 6 2.507 1.507 0.445 0.297 0.600 0.600 O 1.076 Using tripeptides from previous cycle as seeds Z: 9 7.900 1.683 0.845 0.637 0.750 0.375 N 1.055 6 residues pruned to eliminate duplicates Z: 7 10.303 1.738 0.534 0.820 1.000 0.333 N 1.194 9 residues pruned to eliminate duplicates Z: 7 9.822 1.638 1.069 0.873 1.000 0.833 N 0.862 6 residues pruned to eliminate duplicates Z: 8 11.555 1.767 0.707 0.842 1.000 0.571 N 1.079 8 residues pruned to eliminate duplicates Z: 8 8.176 1.624 0.803 0.585 0.857 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 7 4.067 1.762 -0.101 0.436 0.833 0.500 O 1.343 7 residues pruned to eliminate duplicates Z: 11 4.161 1.409 0.380 0.442 0.700 0.500 CB 1.026 Z: 7 2.158 1.319 0.182 0.294 0.833 0.333 O 0.855 7 residues pruned to eliminate duplicates Z: 6 4.073 1.689 0.403 0.345 0.800 0.000 O 1.136 Z: 7 4.203 1.398 0.270 0.625 1.000 0.333 CB 0.859 Z: 8 5.864 1.419 0.521 0.591 0.857 0.571 CB 1.097 7 residues pruned to eliminate duplicates Z: 6 3.661 1.416 0.286 0.593 1.000 0.400 CB 0.823 6 residues pruned to eliminate duplicates Z: 6 2.948 1.388 0.032 0.417 1.000 0.400 CB 1.004 6 residues pruned to eliminate duplicates 7 1.727 1.423 0.237 0.311 0.667 0.500 CB 0.741 ? Z: 11 5.825 1.521 0.600 0.406 0.700 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 6 3.071 1.355 0.488 0.294 0.800 0.800 O 1.072 Z: 7 2.972 1.487 0.402 0.285 0.667 0.167 CB 1.112 11 residues pruned to eliminate duplicates Z: 6 10.811 1.931 0.743 0.682 0.800 0.200 CB 1.519 8 residues pruned to eliminate duplicates Z: 7 8.860 1.778 0.872 0.709 0.667 0.667 N 1.348 7 residues pruned to eliminate duplicates Z: 6 7.728 1.769 0.611 0.644 0.800 0.800 N 1.325 6 residues pruned to eliminate duplicates Z: 6 12.828 1.884 0.619 0.775 1.000 1.000 N 1.474 6 residues pruned to eliminate duplicates Z: 6 4.933 1.522 0.454 0.633 0.800 0.200 O 1.100 Z: 10 6.652 1.456 0.506 0.719 0.778 0.444 O 1.066 6 residues pruned to eliminate duplicates Z: 12 6.859 1.386 0.669 0.702 0.818 0.636 CB 0.910 12 residues pruned to eliminate duplicates Z: 8 7.397 1.563 0.475 0.641 0.857 0.857 O 1.240 8 residues pruned to eliminate duplicates Z: 7 6.008 1.706 0.281 0.520 0.833 0.500 O 1.321 Z: 7 4.973 1.590 0.179 0.641 0.833 0.667 N 1.139 14 residues pruned to eliminate duplicates Z: 7 4.817 1.506 0.441 0.385 1.000 0.333 N 1.025 Z: 9 4.487 1.394 0.594 0.613 0.750 0.375 CB 0.856 7 residues pruned to eliminate duplicates Z: 6 4.294 1.340 0.451 0.796 0.800 0.200 N 0.953 6 residues pruned to eliminate duplicates 6 1.741 1.365 0.382 0.143 0.600 0.200 O 1.071 ? Z: 6 2.506 1.341 0.380 0.262 0.800 0.200 CB 0.994 Z: 6 2.358 1.150 0.244 0.568 0.800 0.200 CB 0.863 Z: 10 9.199 1.605 0.431 0.731 1.000 0.667 O 1.085 8 residues pruned to eliminate duplicates Z: 9 5.470 1.643 0.182 0.810 0.750 0.125 O 1.014 9 residues pruned to eliminate duplicates Z: 10 6.616 1.713 0.230 0.632 0.778 0.333 O 1.189 10 residues pruned to eliminate duplicates Z: 9 10.391 1.845 0.537 0.659 0.875 0.875 CB 1.277 9 residues pruned to eliminate duplicates Z: 10 3.945 1.562 0.254 0.418 0.667 0.222 CB 1.096 Z: 8 4.757 1.762 0.445 0.664 0.714 0.714 CB 0.850 10 residues pruned to eliminate duplicates Z: 6 5.754 1.906 0.516 0.559 0.800 0.800 CB 1.051 6 residues pruned to eliminate duplicates Z: 8 4.237 1.592 0.688 0.613 0.571 0.429 CB 0.936 7 residues pruned to eliminate duplicates Z: 6 3.378 1.675 0.838 0.649 0.800 0.600 CB 0.534 6 residues pruned to eliminate duplicates Z: 6 5.781 1.737 0.869 0.735 0.800 0.600 CB 0.806 6 residues pruned to eliminate duplicates Z: 13 8.250 1.811 0.721 0.431 0.667 0.417 CB 1.232 13 residues pruned to eliminate duplicates Z: 11 7.666 1.796 0.808 0.463 0.800 0.500 N 0.969 11 residues pruned to eliminate duplicates Z: 7 7.958 1.960 0.611 0.483 0.667 0.500 N 1.569 7 residues pruned to eliminate duplicates Z: 8 7.729 2.053 0.574 0.448 0.714 0.286 CB 1.335 13 residues pruned to eliminate duplicates Z: 17 9.363 1.776 0.487 0.736 0.812 0.438 CB 0.883 15 residues pruned to eliminate duplicates Z: 13 8.121 1.907 0.426 0.748 0.750 0.417 CB 0.921 13 residues pruned to eliminate duplicates Z: 10 9.292 1.618 0.552 0.661 0.889 0.333 CB 1.195 9 residues pruned to eliminate duplicates Z: 17 11.373 1.732 0.613 0.825 0.938 0.562 CB 0.820 18 residues pruned to eliminate duplicates Z: 13 8.121 1.710 0.855 0.882 0.750 0.250 CB 0.713 13 residues pruned to eliminate duplicates Z: 14 6.341 1.580 0.935 0.495 0.615 0.308 CB 0.940 11 residues pruned to eliminate duplicates Z: 15 10.229 1.787 0.581 0.824 0.857 0.714 CB 0.852 15 residues pruned to eliminate duplicates Z: 9 6.833 1.738 0.538 0.483 1.000 0.625 N 0.919 9 residues pruned to eliminate duplicates Z: 7 4.693 1.560 0.560 0.677 0.833 0.500 N 0.802 7 residues pruned to eliminate duplicates Z: 9 3.608 1.462 0.624 0.488 0.625 0.375 N 0.870 Z: 6 2.857 1.310 0.504 0.677 0.800 0.800 N 0.689 6 residues pruned to eliminate duplicates Z: 6 4.790 1.782 0.241 0.596 0.600 0.600 N 1.472 Z: 7 6.578 1.348 0.778 0.637 1.000 0.500 O 0.986 6 residues pruned to eliminate duplicates Z: 7 8.214 1.665 0.494 0.575 1.000 0.167 N 1.254 7 residues pruned to eliminate duplicates Z: 11 11.054 1.546 0.559 0.732 1.000 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 12.131 1.661 0.588 0.814 1.000 0.714 N 1.323 7 residues pruned to eliminate duplicates Z: 7 6.916 1.665 0.336 0.825 1.000 1.000 CB 0.958 7 residues pruned to eliminate duplicates Z: 8 9.390 1.650 0.441 0.813 1.000 0.857 CB 1.137 8 residues pruned to eliminate duplicates Z: 9 8.590 1.697 0.408 0.789 1.000 0.750 CB 0.986 9 residues pruned to eliminate duplicates Z: 11 6.340 1.681 0.381 0.549 0.900 0.800 CB 0.915 11 residues pruned to eliminate duplicates Z: 6 5.320 1.682 0.306 0.688 0.800 0.800 CB 1.140 6 residues pruned to eliminate duplicates Z: 9 8.258 1.638 0.266 0.882 1.000 1.000 CB 1.019 8 residues pruned to eliminate duplicates Z: 7 4.789 1.496 0.061 0.537 1.000 1.000 N 1.187 7 residues pruned to eliminate duplicates Z: 15 7.312 1.598 0.330 0.312 0.929 0.429 CB 1.220 12 residues pruned to eliminate duplicates Z: 7 6.457 1.635 0.355 0.560 0.833 0.500 CB 1.347 Z: 7 4.064 1.602 0.235 0.452 0.667 0.500 CB 1.321 7 residues pruned to eliminate duplicates Z: 6 2.947 1.533 0.668 0.462 0.400 0.000 O 1.341 6 residues pruned to eliminate duplicates Z: 11 4.760 1.460 0.526 0.400 0.600 0.400 CB 1.252 27 residues pruned to eliminate duplicates Z: 7 3.158 1.654 0.815 0.573 0.333 0.167 CB 1.201 7 residues pruned to eliminate duplicates 6 1.712 1.346 0.645 0.165 0.600 0.200 N 0.867 ? Z: 16 6.152 1.719 0.375 0.310 0.733 0.333 N 1.132 Z: 8 7.912 1.731 0.271 0.508 1.000 0.714 O 1.349 8 residues pruned to eliminate duplicates Z: 13 7.193 1.704 0.079 0.398 0.917 0.667 N 1.373 13 residues pruned to eliminate duplicates Z: 6 3.458 1.817 0.299 0.262 0.600 0.400 N 1.433 6 residues pruned to eliminate duplicates Z: 9 10.499 1.979 0.173 0.472 1.000 0.500 N 1.645 25 residues pruned to eliminate duplicates Z: 13 9.497 1.783 0.291 0.377 0.917 0.583 N 1.482 13 residues pruned to eliminate duplicates Z: 6 2.856 1.516 0.238 0.646 1.000 0.400 CB 0.594 Z: 11 8.202 1.680 0.321 0.580 0.900 0.500 CB 1.202 5 residues pruned to eliminate duplicates Z: 13 12.262 1.559 0.571 0.767 0.917 0.833 CB 1.245 12 residues pruned to eliminate duplicates Z: 8 4.363 1.479 0.466 0.609 0.714 0.571 CB 0.960 8 residues pruned to eliminate duplicates Z: 7 5.064 1.653 0.760 0.518 0.667 0.667 N 1.047 7 residues pruned to eliminate duplicates Z: 6 4.892 1.868 0.112 0.687 0.800 0.800 CB 1.110 6 residues pruned to eliminate duplicates Z: 10 6.352 1.709 0.409 0.387 0.778 0.556 CB 1.274 10 residues pruned to eliminate duplicates Z: 10 6.578 1.722 0.225 0.519 0.889 0.444 CB 1.148 10 residues pruned to eliminate duplicates Z: 15 7.688 1.788 0.399 0.383 0.643 0.286 CB 1.447 Z: 7 3.243 1.524 0.209 0.381 0.667 0.167 O 1.224 7 residues pruned to eliminate duplicates Z: 10 4.899 1.767 0.363 0.282 0.667 0.222 CB 1.301 10 residues pruned to eliminate duplicates Z: 11 6.607 1.685 -0.031 0.456 1.000 0.600 N 1.337 6 residues pruned to eliminate duplicates Z: 6 4.158 1.672 0.127 0.620 0.800 0.600 CB 1.101 5 residues pruned to eliminate duplicates Z: 8 6.272 1.622 0.212 0.789 0.857 0.571 N 1.092 8 residues pruned to eliminate duplicates Z: 12 5.253 1.535 0.474 0.438 0.727 0.636 CB 1.026 8 residues pruned to eliminate duplicates Z: 10 8.106 1.468 0.668 0.678 0.889 0.556 CB 1.054 8 residues pruned to eliminate duplicates Z: 6 2.826 1.702 0.333 0.272 0.600 0.200 N 1.203 Z: 7 4.987 1.345 0.346 0.693 1.000 0.500 N 0.942 6 residues pruned to eliminate duplicates Z: 6 5.230 1.418 0.588 0.756 1.000 0.600 O 0.827 5 residues pruned to eliminate duplicates Z: 6 5.854 1.483 0.370 0.646 1.000 0.600 O 1.124 7 residues pruned to eliminate duplicates Z: 7 5.752 1.598 0.604 0.755 1.000 0.833 CB 0.730 6 1.757 1.335 0.538 0.364 0.600 0.200 O 0.739 ? Z: 6 2.654 1.589 0.070 0.196 0.800 0.600 CB 1.253 Z: 10 3.315 1.373 -0.081 0.479 0.778 0.444 CB 1.150 Z: 9 8.867 1.730 0.502 0.633 0.875 0.375 O 1.218 9 residues pruned to eliminate duplicates Z: 9 10.933 1.888 0.426 0.613 0.875 0.750 N 1.474 10 residues pruned to eliminate duplicates Z: 10 8.928 1.709 0.405 0.729 0.778 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 9 9.509 1.899 0.397 0.536 0.875 0.750 O 1.398 9 residues pruned to eliminate duplicates Z: 8 12.522 2.019 0.234 0.755 0.857 0.857 CB 1.765 8 residues pruned to eliminate duplicates Z: 8 14.282 1.995 0.563 0.720 0.857 0.714 N 1.656 9 residues pruned to eliminate duplicates Z: 7 5.886 1.666 0.567 0.678 0.667 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 6.424 1.806 0.526 0.436 0.833 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 8 7.511 1.621 0.453 0.749 0.857 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 7.036 1.726 0.395 0.515 1.000 0.600 O 1.288 6 residues pruned to eliminate duplicates 317 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 7 E: 7 F: 6 G: 11 H: 7 I: 6 J: 7 K: 10 L: 8 M: 7 N: 8 O: 8 P: 6 Q: 10 R: 8 S: 18 T: 12 U: 10 V: 11 W: 20 X: 13 Y: 15 Z: 6 Z: 7 Z: 7 Z: 9 Z: 10 Z: 19 Z: 8 Z: 16 CC for partial structure against native data = 17.55 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.412, Connect. = 0.569 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.589 for dens.mod. cycle 2 = 0.300, Contrast = 0.543, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.645 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.652 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.657 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.660 for dens.mod. cycle 7 = 0.300, Contrast = 0.566, Connect. = 0.664 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2569 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 656 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.032 1.714 0.462 0.524 1.000 0.667 CB 0.959 B: 7 10.581 2.076 0.264 0.735 0.833 0.667 N 1.600 C: 9 3.633 1.674 0.467 0.302 0.500 0.125 CB 1.305 D: 7 9.582 1.876 0.401 0.750 1.000 0.667 O 1.191 E: 10 7.542 1.697 0.604 0.737 0.778 0.556 CB 0.960 F: 8 8.772 1.691 0.723 0.760 0.857 0.429 O 1.054 G: 8 11.368 1.888 0.363 0.743 0.857 0.714 CB 1.567 8 residues pruned to eliminate duplicates H: 9 2.380 1.485 0.404 0.194 0.750 0.375 CB 0.775 I: 8 10.899 1.713 0.492 0.833 1.000 0.857 O 1.209 8 residues pruned to eliminate duplicates J: 6 4.571 1.600 0.235 0.750 0.800 0.600 CB 1.035 K: 6 3.946 2.102 -0.126 0.456 0.800 0.600 CB 1.257 L: 7 4.720 1.647 0.455 0.295 0.833 0.333 CB 1.213 M: 9 6.717 1.899 0.360 0.454 0.750 0.500 CB 1.285 N: 6 5.114 1.579 0.893 0.663 0.600 0.400 CB 1.097 O: 11 8.752 1.723 0.480 0.738 0.800 0.600 N 1.096 P: 8 4.397 1.891 -0.002 0.508 0.857 0.429 CB 1.019 Q: 6 5.076 1.759 0.277 0.455 0.800 0.800 CB 1.323 R: 8 4.531 1.764 0.032 0.689 0.714 0.571 O 1.108 8 residues pruned to eliminate duplicates S: 8 4.294 1.591 0.711 0.319 0.571 0.429 O 1.273 T: 8 5.877 1.695 0.262 0.622 0.714 0.714 O 1.296 U: 8 4.182 1.635 0.123 0.735 1.000 0.571 CB 0.697 V: 9 4.170 1.449 0.157 0.634 0.750 0.500 CB 1.034 W: 7 2.916 1.605 -0.007 0.346 0.833 0.833 CB 1.060 X: 7 3.612 1.557 0.402 0.382 0.667 0.333 N 1.148 Y: 8 9.540 1.608 0.676 0.874 1.000 0.857 CB 0.974 Z: 10 6.010 1.610 0.611 0.359 0.778 0.444 O 1.156 Z: 8 5.326 1.582 0.391 0.447 0.857 0.429 CB 1.127 Z: 7 5.726 1.730 0.031 0.772 1.000 0.667 CB 1.031 6 residues pruned to eliminate duplicates Z: 6 6.382 1.786 0.228 0.626 1.000 0.800 CB 1.156 Z: 9 3.248 1.479 -0.042 0.372 0.750 0.500 CB 1.239 Z: 7 11.440 1.819 0.448 0.825 1.000 0.833 O 1.338 8 residues pruned to eliminate duplicates Z: 6 10.091 2.017 0.293 0.704 1.000 0.400 CB 1.437 Z: 9 3.968 1.527 0.236 0.326 0.875 0.375 CB 1.029 6 1.813 1.470 0.765 0.478 1.000 0.600 CB 0.319 ? Z: 7 6.089 1.694 0.850 0.409 0.833 0.500 CB 1.047 Z: 10 5.957 1.894 0.096 0.353 0.778 0.444 CB 1.441 Z: 6 3.417 1.385 0.808 0.281 0.800 0.600 N 0.977 Z: 13 5.945 1.679 0.068 0.441 0.750 0.417 N 1.357 6 residues pruned to eliminate duplicates Z: 6 3.110 1.704 0.197 0.744 0.800 0.600 CB 0.686 Z: 7 4.221 1.870 -0.064 0.533 0.833 0.333 CB 1.144 Z: 6 3.825 1.664 0.458 0.422 0.600 0.400 CB 1.273 Z: 11 3.797 1.430 0.220 0.270 0.800 0.300 CB 1.118 Z: 7 2.730 1.640 -0.219 0.390 1.000 0.500 N 0.978 Z: 6 3.963 1.480 0.249 0.456 1.000 0.400 CB 1.003 Z: 7 9.130 1.882 0.246 0.679 0.833 0.667 CB 1.618 7 residues pruned to eliminate duplicates Z: 7 4.172 1.928 -0.148 0.457 0.833 0.667 CB 1.301 15 residues pruned to eliminate duplicates Z: 6 5.800 1.688 0.563 0.480 1.000 0.800 CB 1.003 Z: 8 5.557 1.780 0.078 0.877 1.000 0.714 CB 0.795 6 1.462 1.268 0.048 0.298 0.600 0.400 N 1.028 ? Z: 10 4.677 1.626 0.252 0.655 0.778 0.444 CB 0.852 Z: 8 4.040 1.628 -0.030 0.537 0.857 0.429 CB 1.088 Z: 7 4.439 1.372 0.489 0.742 0.833 0.667 CB 0.858 7 residues pruned to eliminate duplicates Z: 6 6.755 1.421 0.700 0.774 0.800 0.800 O 1.226 9 1.941 1.395 0.410 0.162 0.500 0.250 CB 1.054 ? 6 1.312 1.456 0.041 0.656 0.600 0.400 CB 0.558 ? Z: 8 4.195 1.475 0.760 0.324 0.714 0.286 CB 1.037 Z: 8 4.072 1.778 0.277 0.399 0.857 0.286 CB 0.880 Z: 7 2.151 1.370 0.627 0.248 0.667 0.333 CB 0.790 Z: 7 3.077 1.465 0.517 0.454 0.667 0.500 CB 0.889 Z: 11 9.081 1.632 0.595 0.852 1.000 0.800 CB 0.815 Z: 10 3.981 1.549 0.323 0.267 0.778 0.333 N 1.085 Z: 8 4.158 1.555 0.373 0.368 0.714 0.429 N 1.188 Z: 6 4.191 1.526 0.241 0.294 1.000 0.600 CB 1.247 Z: 7 8.400 1.872 0.171 0.830 0.833 0.667 N 1.412 7 residues pruned to eliminate duplicates Z: 7 2.510 1.710 -0.117 0.385 0.833 0.500 CB 0.921 6 residues pruned to eliminate duplicates Z: 6 3.363 1.480 0.186 0.416 0.800 0.400 CB 1.170 6 residues pruned to eliminate duplicates Z: 12 6.762 1.769 0.301 0.454 0.818 0.455 CB 1.135 Z: 6 3.974 1.293 0.532 0.560 0.800 0.400 CB 1.058 Z: 7 5.609 1.600 0.330 0.600 0.833 0.500 CB 1.173 Z: 7 5.895 1.606 0.160 0.845 1.000 0.667 CB 0.960 6 residues pruned to eliminate duplicates Z: 9 3.154 1.291 0.489 0.323 0.750 0.375 CB 0.940 Z: 9 10.334 1.740 0.582 0.849 1.000 0.750 CB 0.984 8 residues pruned to eliminate duplicates Z: 17 6.847 1.658 0.440 0.319 0.750 0.312 CB 1.167 Z: 6 3.404 1.608 0.042 0.469 0.800 0.400 CB 1.172 Z: 9 6.766 1.802 0.122 0.620 0.750 0.625 CB 1.410 7 residues pruned to eliminate duplicates Z: 12 3.474 1.448 0.141 0.183 0.818 0.364 CB 1.133 6 residues pruned to eliminate duplicates Z: 8 2.752 1.669 0.087 0.259 0.857 0.286 CB 0.881 Z: 6 3.247 1.495 0.363 0.518 0.600 0.400 O 1.167 Z: 6 12.078 1.770 0.723 0.842 1.000 0.800 N 1.319 6 residues pruned to eliminate duplicates Z: 8 2.218 1.365 0.252 0.236 0.571 0.286 N 1.167 Z: 9 2.956 1.542 0.246 0.338 1.000 0.375 CB 0.649 9 residues pruned to eliminate duplicates Z: 9 7.871 1.534 0.413 0.860 0.875 0.750 CB 1.079 14 residues pruned to eliminate duplicates Z: 8 6.462 1.946 0.183 0.498 0.857 0.429 CB 1.240 8 residues pruned to eliminate duplicates Z: 13 4.716 1.617 0.162 0.339 0.750 0.500 CB 1.151 6 1.945 1.286 0.508 0.416 0.800 0.600 N 0.612 ? Z: 10 7.806 1.575 0.345 0.791 1.000 0.778 CB 0.952 10 residues pruned to eliminate duplicates Z: 6 3.519 1.648 0.607 0.488 0.600 0.400 N 1.002 6 residues pruned to eliminate duplicates Z: 6 4.944 1.695 0.197 0.695 1.000 0.800 CB 0.911 Z: 7 5.752 1.663 0.131 0.551 0.833 0.667 N 1.426 Z: 7 8.449 1.569 0.657 0.750 0.833 0.667 CB 1.273 Z: 6 4.343 1.539 0.612 0.295 0.800 0.600 CB 1.231 Z: 8 3.392 1.702 0.562 0.195 0.571 0.286 O 1.213 Z: 7 3.536 1.646 -0.116 0.684 0.833 0.333 CB 1.006 7 residues pruned to eliminate duplicates Z: 6 4.213 1.521 0.317 0.477 0.800 0.800 O 1.204 6 residues pruned to eliminate duplicates Z: 8 2.902 1.406 0.441 0.329 0.857 0.429 CB 0.761 6 1.890 1.538 0.365 0.300 0.800 0.400 CB 0.629 ? Z: 6 2.659 1.413 0.163 0.437 0.800 0.600 CB 0.966 Z: 6 3.819 1.510 0.459 0.530 0.800 0.400 CB 0.941 Z: 9 5.188 1.603 -0.119 0.607 1.000 0.750 CB 1.173 Z: 6 2.137 1.118 0.703 0.309 0.800 0.400 N 0.775 Z: 6 7.836 1.758 0.282 0.820 1.000 0.800 N 1.178 Z: 13 4.357 1.468 0.538 0.258 0.750 0.500 CB 0.980 Z: 6 4.513 1.762 0.051 0.533 0.800 0.600 CB 1.318 Z: 14 5.288 1.700 0.077 0.450 0.846 0.231 CB 0.997 6 residues pruned to eliminate duplicates Z: 8 7.031 1.673 0.779 0.616 0.714 0.429 CB 1.119 Z: 6 5.208 1.439 0.274 0.729 1.000 0.600 N 1.034 Z: 7 6.846 1.569 0.530 0.825 1.000 0.667 CB 0.879 Z: 6 3.766 1.767 1.046 0.361 0.400 0.400 N 1.353 Z: 15 3.677 1.688 0.336 0.260 0.714 0.357 CB 0.802 Z: 7 6.413 1.612 0.430 0.678 1.000 0.833 CB 0.964 6 residues pruned to eliminate duplicates Z: 21 6.861 1.739 0.377 0.277 0.750 0.350 CB 1.100 Z: 7 2.982 1.221 0.457 0.296 1.000 0.500 N 0.861 6 1.258 1.466 -0.054 0.290 0.600 0.400 N 0.856 ? Z: 11 6.939 1.640 0.089 0.607 1.000 0.900 CB 1.109 9 residues pruned to eliminate duplicates Z: 11 4.953 1.759 0.148 0.289 0.900 0.600 CB 1.092 Z: 6 2.372 1.169 0.187 0.625 1.000 1.000 CB 0.679 Z: 15 4.592 1.596 0.356 0.133 0.714 0.286 CB 1.254 8 residues pruned to eliminate duplicates Z: 10 5.300 1.534 0.491 0.495 0.667 0.222 N 1.165 9 residues pruned to eliminate duplicates Z: 8 4.988 1.347 0.744 0.477 0.857 0.429 N 0.959 Z: 9 5.454 1.671 -0.131 0.653 0.875 0.625 CB 1.317 Z: 8 3.965 1.557 0.785 0.314 0.571 0.571 CB 1.160 Z: 8 6.531 1.724 0.627 0.866 1.000 0.714 CB 0.645 Z: 7 2.813 1.459 0.205 0.329 0.667 0.500 N 1.182 6 1.780 1.190 0.438 0.613 0.800 0.600 O 0.523 ? Z: 6 2.883 1.603 0.112 0.589 0.800 0.800 N 0.830 Z: 7 3.413 1.661 0.317 0.329 0.667 0.333 N 1.153 Z: 6 5.979 1.590 0.319 0.713 1.000 0.800 CB 1.052 Z: 7 4.141 1.744 0.546 0.552 0.667 0.500 N 0.893 5 residues pruned to eliminate duplicates 9 1.842 1.595 0.277 0.311 0.500 0.250 CB 0.788 ? Z: 9 2.823 1.479 0.478 0.253 0.625 0.375 N 0.970 Z: 8 3.943 1.836 0.432 0.071 0.714 0.571 CB 1.389 Z: 6 2.272 1.543 0.217 0.636 0.400 0.400 O 1.189 Z: 6 4.443 1.604 0.321 0.418 0.800 0.200 CB 1.277 Z: 6 3.525 1.426 0.401 0.419 0.800 0.400 CB 1.073 Z: 8 2.708 1.536 0.486 0.389 0.571 0.571 CB 0.883 Z: 8 3.527 1.384 0.613 0.306 0.857 0.714 CB 0.863 Z: 9 2.986 1.441 0.385 0.202 0.750 0.375 CB 1.005 Z: 6 3.116 1.223 0.896 0.247 1.000 0.200 N 0.805 Z: 10 4.448 1.696 0.208 0.721 0.889 0.889 CB 0.667 5 residues pruned to eliminate duplicates Z: 8 8.324 1.834 0.369 0.794 0.714 0.571 N 1.356 8 residues pruned to eliminate duplicates Z: 8 2.956 1.376 0.532 0.214 0.714 0.429 CB 1.039 Z: 8 2.949 1.456 0.466 0.328 0.571 0.429 CB 1.103 6 1.387 1.495 0.149 0.260 0.600 0.600 CB 0.792 ? 6 1.536 1.215 0.513 0.297 0.800 0.600 CB 0.586 ? Z: 9 5.174 1.474 0.165 0.666 0.875 0.750 CB 1.044 8 residues pruned to eliminate duplicates Z: 8 2.581 1.549 0.173 0.214 0.714 0.286 N 1.053 Z: 6 2.766 1.569 0.291 0.354 0.800 0.400 CB 0.893 6 1.929 1.365 0.186 0.293 0.600 0.400 CB 1.121 ? Z: 7 3.375 1.310 0.475 0.507 0.833 0.667 CB 0.850 Z: 10 2.727 1.521 0.255 0.256 0.667 0.333 CB 0.945 Z: 8 3.553 1.609 0.437 0.210 0.857 0.571 N 0.954 Z: 7 4.023 1.194 0.522 0.559 0.833 0.667 O 1.024 Z: 6 2.900 1.127 0.341 0.790 1.000 1.000 N 0.665 Z: 8 4.563 1.419 0.220 0.555 0.857 0.571 O 1.102 Z: 7 2.054 1.340 0.021 0.467 0.833 0.500 CB 0.760 Z: 7 5.380 1.534 0.471 0.263 1.000 0.333 CB 1.275 7 residues pruned to eliminate duplicates 6 0.514 1.129 0.246 0.298 0.400 0.400 CB 0.512 ? Z: 8 4.097 1.435 0.289 0.403 0.857 0.571 CB 1.081 Z: 7 4.950 1.108 0.754 0.782 1.000 0.833 CB 0.811 Z: 13 5.180 1.615 0.435 0.233 0.750 0.333 CB 1.174 Z: 7 3.017 1.441 0.480 0.169 0.833 0.167 N 1.036 Z: 6 3.975 1.281 0.301 0.762 0.800 0.600 CB 1.056 Using tripeptides from previous cycle as seeds Z: 8 4.837 1.840 0.016 0.615 0.714 0.429 CB 1.229 8 residues pruned to eliminate duplicates Z: 9 7.168 1.716 0.221 0.665 0.875 0.250 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 6.634 1.899 0.129 0.663 0.714 0.429 CB 1.409 8 residues pruned to eliminate duplicates Z: 11 7.909 1.652 0.381 0.651 0.800 0.400 CB 1.191 11 residues pruned to eliminate duplicates Z: 11 9.067 1.617 0.338 0.806 0.900 0.700 O 1.127 11 residues pruned to eliminate duplicates Z: 8 4.298 1.623 0.055 0.733 0.714 0.571 CB 1.077 8 residues pruned to eliminate duplicates Z: 8 3.788 1.559 0.280 0.614 0.714 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 7 5.794 1.679 0.414 0.637 0.833 0.500 CB 1.052 7 residues pruned to eliminate duplicates Z: 8 5.766 1.687 0.196 0.699 0.857 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 7 2.894 1.442 0.051 0.263 0.833 0.333 CB 1.227 Z: 8 6.687 1.553 0.672 0.638 0.857 0.571 CB 0.997 15 residues pruned to eliminate duplicates Z: 6 7.633 1.605 0.493 0.842 1.000 1.000 CB 1.061 6 residues pruned to eliminate duplicates Z: 8 7.593 1.545 0.585 0.786 0.857 0.857 CB 1.063 6 residues pruned to eliminate duplicates Z: 7 8.386 1.621 0.479 0.806 1.000 0.833 CB 1.094 8 residues pruned to eliminate duplicates Z: 7 8.951 1.511 0.823 0.881 1.000 1.000 CB 0.960 7 residues pruned to eliminate duplicates Z: 9 3.743 1.481 0.384 0.262 0.625 0.500 O 1.356 Z: 8 4.878 1.387 0.661 0.509 0.714 0.429 O 1.111 Z: 12 7.090 1.819 0.274 0.318 0.818 0.545 CB 1.379 22 residues pruned to eliminate duplicates Z: 6 6.572 1.866 0.338 0.543 0.800 0.400 O 1.410 7 residues pruned to eliminate duplicates Z: 11 3.484 1.297 0.301 0.494 0.700 0.200 O 0.939 Z: 6 2.875 1.285 0.244 0.380 0.800 0.400 N 1.143 Z: 6 2.216 1.275 0.633 0.387 0.600 0.200 CB 0.894 Z: 7 5.217 1.835 -0.053 0.417 1.000 0.500 CB 1.337 Z: 7 3.649 1.525 -0.009 0.455 1.000 0.667 CB 1.032 Z: 7 10.228 2.007 0.337 0.794 0.833 0.500 O 1.443 7 residues pruned to eliminate duplicates Z: 8 14.073 2.001 0.829 0.831 0.857 0.571 CB 1.275 9 residues pruned to eliminate duplicates Z: 10 14.896 1.833 0.774 0.813 0.889 0.556 CB 1.309 9 residues pruned to eliminate duplicates Z: 9 16.813 1.847 0.750 0.897 1.000 1.000 CB 1.316 9 residues pruned to eliminate duplicates Z: 7 13.120 1.984 0.599 0.841 1.000 1.000 N 1.258 7 residues pruned to eliminate duplicates Z: 9 13.737 1.882 0.922 0.719 0.875 0.625 N 1.259 9 residues pruned to eliminate duplicates Z: 6 4.078 1.394 0.468 0.560 0.800 0.400 CB 1.051 Z: 6 11.406 1.966 0.369 0.718 1.000 0.400 N 1.556 6 residues pruned to eliminate duplicates Z: 8 4.553 1.729 0.067 0.665 0.714 0.571 CB 1.121 7 residues pruned to eliminate duplicates Z: 10 9.109 1.731 0.605 0.728 0.778 0.778 CB 1.144 Z: 12 8.875 1.639 0.480 0.770 0.818 0.818 CB 1.061 10 residues pruned to eliminate duplicates Z: 8 10.389 1.790 0.492 0.803 0.857 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 7 4.860 1.737 0.578 0.399 0.667 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 6.524 1.978 0.496 0.594 0.600 0.200 N 1.503 7 residues pruned to eliminate duplicates Z: 12 8.818 1.686 0.329 0.686 0.818 0.364 CB 1.223 12 residues pruned to eliminate duplicates Z: 14 6.479 1.575 0.418 0.328 0.846 0.308 CB 1.148 Z: 6 4.772 1.546 0.668 0.390 0.800 0.200 CB 1.163 6 residues pruned to eliminate duplicates Z: 8 4.567 1.771 0.424 0.224 0.857 0.286 CB 1.104 Z: 6 4.850 1.475 0.729 0.425 0.800 0.400 CB 1.148 14 residues pruned to eliminate duplicates Z: 8 5.344 2.036 0.409 0.279 0.571 0.143 CB 1.583 Z: 10 13.658 1.879 0.528 0.840 0.889 0.667 CB 1.331 18 residues pruned to eliminate duplicates Z: 10 10.916 1.852 0.553 0.777 1.000 0.444 CB 0.991 7 residues pruned to eliminate duplicates Z: 18 11.908 1.777 0.437 0.761 0.941 0.588 CB 0.953 30 residues pruned to eliminate duplicates Z: 17 10.078 1.774 0.205 0.763 1.000 0.562 CB 0.933 17 residues pruned to eliminate duplicates Z: 14 6.597 1.754 0.847 0.399 0.615 0.385 CB 1.021 14 residues pruned to eliminate duplicates Z: 9 4.957 1.662 0.630 0.504 0.750 0.250 N 0.859 9 residues pruned to eliminate duplicates Z: 13 5.902 1.529 0.507 0.421 0.833 0.417 CB 0.963 13 residues pruned to eliminate duplicates Z: 12 7.676 1.832 0.394 0.487 0.727 0.364 CB 1.262 12 residues pruned to eliminate duplicates Z: 13 5.734 1.793 0.222 0.486 0.750 0.333 CB 1.022 13 residues pruned to eliminate duplicates Z: 10 2.364 1.812 0.172 0.399 0.333 0.111 CB 1.238 10 residues pruned to eliminate duplicates Z: 12 6.625 1.803 0.630 0.517 0.636 0.182 N 1.051 12 residues pruned to eliminate duplicates Z: 10 10.232 1.923 0.517 0.436 0.889 0.111 N 1.406 15 residues pruned to eliminate duplicates Z: 7 2.077 1.518 0.189 0.367 0.500 0.333 CB 1.084 7 residues pruned to eliminate duplicates Z: 8 5.940 1.818 0.066 0.586 0.857 0.429 CB 1.244 Z: 10 12.608 1.839 0.553 0.614 0.889 0.444 CB 1.486 16 residues pruned to eliminate duplicates Z: 8 10.015 1.814 0.364 0.747 1.000 0.571 CB 1.227 8 residues pruned to eliminate duplicates Z: 12 10.342 1.764 0.592 0.510 0.818 0.455 CB 1.344 12 residues pruned to eliminate duplicates Z: 11 10.865 1.777 0.306 0.766 0.900 0.600 CB 1.299 11 residues pruned to eliminate duplicates Z: 9 5.410 1.550 0.854 0.221 0.750 0.125 O 1.230 Z: 10 11.756 1.744 0.528 0.800 1.000 0.444 CB 1.131 19 residues pruned to eliminate duplicates Z: 11 8.932 1.696 0.451 0.644 1.000 0.400 CB 1.003 11 residues pruned to eliminate duplicates Z: 8 11.400 1.819 0.530 0.605 1.000 0.429 O 1.401 7 residues pruned to eliminate duplicates Z: 9 15.282 1.727 0.796 0.872 1.000 1.000 CB 1.270 9 residues pruned to eliminate duplicates Z: 7 3.377 1.695 0.808 0.576 0.833 0.500 N 0.502 21 residues pruned to eliminate duplicates Z: 8 12.450 1.942 0.751 0.719 1.000 0.714 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 9.744 1.657 0.276 0.741 0.900 0.600 CB 1.306 9 residues pruned to eliminate duplicates Z: 8 5.029 1.638 -0.014 0.825 0.714 0.571 N 1.244 8 residues pruned to eliminate duplicates Z: 11 7.868 1.552 0.198 0.581 0.900 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 11 10.916 1.684 0.439 0.755 0.900 0.700 CB 1.261 11 residues pruned to eliminate duplicates Z: 6 5.199 1.957 -0.075 0.495 1.000 0.600 CB 1.291 6 residues pruned to eliminate duplicates Z: 10 6.360 1.939 0.047 0.380 1.000 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 7 7.696 1.900 0.601 0.816 1.000 0.667 CB 0.785 8 residues pruned to eliminate duplicates Z: 7 7.529 1.861 0.268 0.808 1.000 0.833 CB 0.996 7 residues pruned to eliminate duplicates Z: 6 6.123 1.989 0.103 0.597 0.800 0.600 CB 1.422 6 residues pruned to eliminate duplicates Z: 6 6.544 1.922 0.165 0.569 0.800 0.400 CB 1.528 7 residues pruned to eliminate duplicates Z: 6 5.610 1.993 -0.095 0.409 1.000 0.600 O 1.531 5 residues pruned to eliminate duplicates Z: 6 8.301 1.678 0.413 0.763 1.000 0.200 N 1.240 Z: 10 7.601 1.530 0.429 0.816 0.778 0.556 CB 1.132 6 residues pruned to eliminate duplicates Z: 14 9.071 1.611 0.304 0.763 1.000 0.692 CB 0.948 21 residues pruned to eliminate duplicates Z: 11 8.863 1.605 0.833 0.795 0.900 0.800 CB 0.817 11 residues pruned to eliminate duplicates Z: 15 5.436 1.628 0.246 0.435 0.786 0.571 CB 0.975 14 residues pruned to eliminate duplicates Z: 12 7.372 1.565 0.179 0.722 0.909 0.455 O 1.085 12 residues pruned to eliminate duplicates Z: 7 5.849 1.710 0.111 0.595 0.833 0.500 CB 1.378 8 residues pruned to eliminate duplicates Z: 10 12.052 1.841 0.361 0.706 1.000 0.444 CB 1.329 10 residues pruned to eliminate duplicates Z: 10 6.635 1.590 0.220 0.809 1.000 0.778 CB 0.872 10 residues pruned to eliminate duplicates Z: 9 9.944 1.634 0.382 0.738 1.000 0.750 CB 1.258 Z: 7 8.016 1.599 0.412 0.804 1.000 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 4.881 1.916 0.236 0.380 0.667 0.167 CB 1.435 Z: 6 4.685 1.276 0.215 0.740 1.000 0.600 O 1.090 Z: 10 5.685 1.629 0.601 0.474 0.667 0.444 CB 1.119 Z: 7 6.080 1.715 0.479 0.539 0.833 0.500 CB 1.130 9 residues pruned to eliminate duplicates Z: 8 9.885 1.746 0.638 0.679 0.857 0.714 O 1.293 16 residues pruned to eliminate duplicates Z: 7 5.748 1.896 0.527 0.326 0.667 0.333 CB 1.472 Z: 10 7.438 1.531 0.564 0.549 0.778 0.556 N 1.268 7 residues pruned to eliminate duplicates Z: 8 8.027 1.733 0.612 0.653 0.714 0.571 O 1.318 8 residues pruned to eliminate duplicates Z: 8 13.307 1.757 0.930 0.706 0.857 0.714 N 1.435 10 residues pruned to eliminate duplicates Z: 9 8.710 1.910 0.102 0.579 0.875 0.500 O 1.549 17 residues pruned to eliminate duplicates Z: 9 8.961 1.815 0.164 0.720 0.875 0.875 N 1.405 9 residues pruned to eliminate duplicates Z: 9 9.549 1.906 0.213 0.559 0.875 0.750 N 1.577 9 residues pruned to eliminate duplicates Z: 9 12.131 2.126 0.205 0.605 0.875 0.625 CB 1.732 9 residues pruned to eliminate duplicates Z: 12 10.731 1.893 0.177 0.480 0.909 0.727 CB 1.630 12 residues pruned to eliminate duplicates Z: 15 7.613 1.740 0.230 0.406 0.786 0.571 N 1.336 15 residues pruned to eliminate duplicates Z: 9 13.452 2.034 0.401 0.650 0.875 0.875 CB 1.659 9 residues pruned to eliminate duplicates Z: 6 3.484 1.615 0.114 0.462 0.800 0.200 CB 1.125 6 residues pruned to eliminate duplicates Z: 13 4.882 1.717 0.410 0.197 0.667 0.167 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 8.676 1.806 0.409 0.632 0.750 0.250 N 1.419 14 residues pruned to eliminate duplicates Z: 8 5.842 1.732 0.243 0.575 0.714 0.571 O 1.336 9 residues pruned to eliminate duplicates Z: 12 9.699 1.589 0.587 0.813 0.818 0.727 CB 1.079 8 residues pruned to eliminate duplicates Z: 12 12.336 1.720 0.613 0.797 0.818 0.727 CB 1.264 12 residues pruned to eliminate duplicates Z: 12 9.471 1.680 0.309 0.820 0.909 0.818 CB 1.082 12 residues pruned to eliminate duplicates 6 1.139 1.377 -0.074 0.100 0.800 0.200 CB 0.833 ? Z: 13 4.675 1.567 0.167 0.283 0.750 0.167 CB 1.256 7 residues pruned to eliminate duplicates Z: 6 3.710 1.332 0.509 0.477 0.800 0.600 N 1.056 6 residues pruned to eliminate duplicates Z: 6 3.066 1.588 0.456 0.136 0.800 0.200 CB 1.166 6 1.664 1.290 0.603 0.261 0.600 0.200 CB 0.789 ? 6 1.645 1.129 0.431 0.267 0.800 0.200 CB 0.742 ? Z: 7 2.568 1.398 0.410 0.492 0.667 0.167 CB 0.804 298 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 11 D: 8 E: 6 F: 7 G: 7 H: 7 I: 11 J: 7 K: 6 L: 7 M: 6 N: 6 O: 11 P: 9 Q: 7 R: 10 S: 6 T: 11 U: 9 V: 19 W: 12 X: 10 Y: 10 Z: 6 Z: 14 Z: 7 Z: 6 Z: 8 Z: 9 Z: 12 Z: 11 Z: 7 CC for partial structure against native data = 16.03 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.485, Connect. = 0.586 for dens.mod. cycle 2 = 0.300, Contrast = 0.548, Connect. = 0.631 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.642 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.650 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.656 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.660 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.665 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2589 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 656 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 2.850 1.645 0.421 0.150 0.556 0.222 CB 1.125 B: 8 8.199 1.946 0.108 0.829 1.000 0.857 CB 1.081 C: 10 4.103 1.694 0.372 0.300 0.667 0.222 CB 1.103 D: 8 8.396 1.575 0.651 0.750 1.000 0.857 CB 0.976 E: 7 4.076 1.864 0.235 0.288 0.667 0.333 CB 1.375 F: 7 4.705 1.577 0.360 0.539 0.667 0.667 CB 1.294 G: 6 6.665 1.975 0.767 0.748 0.800 0.600 CB 0.855 H: 12 3.859 1.543 0.137 0.665 0.636 0.545 CB 0.895 I: 9 5.842 1.672 0.425 0.522 0.750 0.500 CB 1.131 J: 8 6.831 1.619 0.357 0.655 0.857 0.429 O 1.187 K: 7 16.526 1.870 0.913 0.854 1.000 0.667 CB 1.393 L: 8 5.055 1.808 0.278 0.417 0.714 0.571 CB 1.263 M: 10 3.117 1.660 0.388 0.195 0.556 0.444 CB 1.168 N: 6 10.231 1.905 0.501 0.792 1.000 0.800 N 1.238 O: 10 6.394 1.908 0.132 0.347 0.889 0.444 CB 1.310 P: 10 14.419 1.883 0.361 0.837 1.000 0.778 CB 1.402 15 residues pruned to eliminate duplicates Q: 9 6.423 1.587 0.821 0.484 0.875 0.625 CB 0.913 R: 9 5.062 1.878 0.221 0.396 0.750 0.375 CB 1.161 5 residues pruned to eliminate duplicates S: 8 2.230 1.707 0.359 0.071 0.571 0.286 CB 1.113 8 residues pruned to eliminate duplicates T: 9 2.977 1.775 0.277 0.354 0.500 0.250 CB 1.088 U: 6 3.176 1.829 0.195 0.319 0.600 0.400 O 1.323 V: 8 7.755 1.678 0.466 0.545 1.000 0.714 CB 1.141 W: 6 2.735 1.390 -0.083 0.504 0.800 0.400 CB 1.195 X: 7 5.598 1.799 0.920 0.747 0.667 0.667 CB 0.796 Y: 7 4.043 1.749 0.215 0.459 0.833 0.667 CB 0.971 Z: 6 4.670 1.452 1.012 0.717 0.600 0.400 CB 0.980 Z: 8 2.541 1.432 0.554 0.309 0.571 0.429 N 0.934 Z: 6 5.854 1.713 0.207 0.845 1.000 1.000 CB 0.941 Z: 8 5.986 1.899 0.306 0.872 1.000 1.000 CB 0.665 Z: 8 7.356 2.043 0.148 0.536 0.857 0.429 CB 1.335 Z: 9 9.267 1.638 0.722 0.654 0.875 0.625 CB 1.150 8 residues pruned to eliminate duplicates Z: 13 4.923 1.816 0.126 0.355 0.583 0.417 CB 1.393 Z: 11 14.258 1.761 0.645 0.775 1.000 0.500 O 1.221 6 residues pruned to eliminate duplicates Z: 7 7.078 1.759 0.068 0.781 1.000 0.667 CB 1.201 14 residues pruned to eliminate duplicates Z: 10 2.633 1.747 -0.140 0.301 0.667 0.556 CB 1.095 Z: 8 6.550 1.794 0.510 0.349 0.857 0.429 CB 1.255 Z: 8 5.640 1.645 0.235 0.622 0.857 0.571 CB 1.091 8 1.938 1.757 -0.082 0.201 0.571 0.429 CB 1.135 ? Z: 9 11.305 2.016 0.310 0.789 1.000 0.875 CB 1.175 Z: 6 3.473 1.273 0.419 0.670 0.800 0.600 CB 0.919 Z: 9 4.720 1.599 0.452 0.193 0.875 0.500 N 1.185 Z: 9 9.925 1.700 0.495 0.844 0.875 0.625 CB 1.174 9 residues pruned to eliminate duplicates Z: 6 5.365 1.944 -0.032 0.814 1.000 0.800 CB 0.971 Z: 11 4.310 1.448 0.335 0.435 0.800 0.500 CB 0.942 Z: 8 2.388 1.386 0.580 0.472 0.714 0.429 CB 0.594 Z: 7 4.727 1.881 0.045 0.396 0.667 0.500 N 1.643 Z: 9 10.518 1.702 0.500 0.825 1.000 0.750 CB 1.099 Z: 9 4.265 1.284 0.869 0.481 0.625 0.500 CB 1.025 6 1.591 1.482 0.519 0.541 0.400 0.400 CB 0.759 ? Z: 6 5.461 1.512 0.602 0.700 0.800 0.400 CB 1.050 Z: 6 3.785 1.872 0.078 0.652 0.800 0.800 CB 0.910 Z: 10 6.076 1.628 0.230 0.715 0.889 0.778 CB 0.936 Z: 9 2.290 1.529 -0.118 0.292 0.750 0.500 O 1.012 Z: 7 4.615 1.740 0.816 0.813 0.667 0.500 CB 0.681 Z: 7 3.599 1.659 0.452 0.824 1.000 0.667 CB 0.461 Z: 8 4.124 1.522 -0.078 0.658 1.000 0.571 N 0.960 Z: 11 15.166 1.839 0.449 0.822 1.000 0.900 CB 1.361 Z: 8 4.054 1.777 0.216 0.331 0.714 0.429 N 1.196 Z: 6 5.017 1.546 0.775 0.394 0.800 0.400 N 1.144 Z: 9 8.151 1.669 0.420 0.797 0.750 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 8 2.124 1.556 -0.205 0.244 0.857 0.571 CB 1.018 8 residues pruned to eliminate duplicates Z: 6 3.297 1.580 0.152 0.446 1.000 0.600 CB 0.857 Z: 10 4.580 1.413 0.258 0.427 1.000 0.222 N 0.927 Z: 9 2.459 1.404 0.670 0.373 0.625 0.500 N 0.680 Z: 6 2.284 1.811 0.115 0.389 0.600 0.400 CB 0.948 6 residues pruned to eliminate duplicates Z: 13 8.413 1.736 0.478 0.647 0.750 0.583 CB 1.101 8 residues pruned to eliminate duplicates Z: 7 4.850 1.562 0.515 0.441 1.000 0.500 CB 0.889 Z: 10 5.981 1.894 0.531 0.525 0.556 0.444 CB 1.208 10 residues pruned to eliminate duplicates Z: 6 3.242 1.395 0.429 0.828 1.000 0.400 CB 0.548 Z: 6 6.839 1.901 0.082 0.881 1.000 1.000 CB 1.077 6 residues pruned to eliminate duplicates Z: 10 4.428 1.440 0.157 0.462 0.889 0.778 CB 1.036 Z: 6 2.178 1.507 0.632 0.314 0.400 0.400 N 1.217 Z: 6 4.306 1.584 0.642 0.322 0.800 0.400 CB 1.126 Z: 7 4.952 1.977 -0.052 0.626 1.000 0.667 CB 0.958 7 residues pruned to eliminate duplicates Z: 6 3.331 1.437 0.400 0.295 0.800 0.600 CB 1.164 Z: 6 4.949 1.293 0.659 0.786 1.000 0.600 CB 0.802 Z: 8 6.445 1.746 0.608 0.612 0.714 0.429 CB 1.092 Z: 6 2.346 1.495 -0.013 0.689 0.800 0.800 CB 0.747 Z: 6 2.715 1.074 0.036 0.769 1.000 0.800 O 0.860 Z: 6 2.925 1.415 0.327 0.558 0.800 0.400 CB 0.823 Z: 16 3.624 1.464 0.537 0.162 0.733 0.467 CB 0.857 Z: 6 3.784 1.391 0.720 0.563 0.600 0.400 N 1.109 6 1.912 1.582 0.531 0.339 0.600 0.200 CB 0.702 ? 6 1.362 1.409 0.020 0.181 0.800 0.400 CB 0.778 ? Z: 7 3.050 1.573 0.352 0.536 0.667 0.667 CB 0.848 Z: 7 4.806 1.385 0.292 0.822 1.000 1.000 CB 0.830 Z: 11 5.242 1.612 0.175 0.423 0.800 0.700 CB 1.186 Z: 9 4.475 1.489 0.541 0.863 0.875 0.625 CB 0.578 Z: 6 3.288 1.031 1.048 0.738 1.000 0.400 N 0.562 Z: 7 3.553 1.634 0.329 0.332 0.667 0.500 CB 1.204 Z: 6 3.616 1.630 0.638 0.357 0.800 0.400 CB 0.884 7 1.967 1.397 1.134 0.218 0.333 0.333 CB 1.125 ? Z: 6 6.236 1.521 1.113 0.399 0.800 0.400 N 1.207 Z: 10 4.484 1.663 0.377 0.240 0.667 0.333 CB 1.324 Z: 8 5.057 1.774 0.087 0.757 0.857 0.714 CB 0.919 Z: 11 4.450 1.782 -0.042 0.255 0.800 0.500 CB 1.364 Z: 7 3.086 1.423 0.719 0.322 0.667 0.333 O 0.940 Z: 6 4.008 1.684 0.231 0.455 0.800 0.400 CB 1.132 Z: 9 3.354 1.531 0.173 0.424 0.750 0.500 N 0.952 Z: 8 3.840 1.656 0.549 0.391 0.714 0.714 CB 0.889 8 residues pruned to eliminate duplicates Z: 11 4.404 1.645 0.605 0.259 0.700 0.400 CB 0.992 Z: 6 2.062 1.573 0.445 0.308 0.600 0.400 N 0.838 Z: 9 4.779 1.876 -0.087 0.284 0.875 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 6 3.066 1.721 0.452 0.271 0.600 0.600 N 1.185 Z: 6 2.769 1.625 0.355 0.311 0.800 0.600 CB 0.866 Z: 12 4.510 1.518 0.383 0.311 0.818 0.364 N 0.976 Z: 9 6.919 1.724 0.328 0.841 0.750 0.750 CB 1.062 8 residues pruned to eliminate duplicates Z: 6 6.294 1.450 0.789 0.771 0.800 0.600 N 1.067 Z: 6 5.275 1.238 1.246 0.662 0.800 0.600 N 0.913 Z: 9 3.347 1.386 0.342 0.374 0.750 0.375 CB 0.970 Z: 14 4.783 1.539 0.794 0.351 0.615 0.308 CB 0.917 Z: 10 11.185 1.683 0.534 0.881 0.889 0.667 N 1.176 9 residues pruned to eliminate duplicates Z: 8 8.629 1.791 0.558 0.729 0.714 0.286 CB 1.331 9 residues pruned to eliminate duplicates Z: 7 2.542 1.470 0.222 0.581 0.667 0.667 CB 0.802 Z: 7 3.197 1.513 0.531 0.249 0.667 0.333 N 1.130 6 0.899 1.325 -0.396 0.376 0.800 0.400 O 0.716 ? Z: 7 4.405 1.565 0.227 0.574 1.000 0.667 CB 0.872 Z: 9 7.522 1.456 0.484 0.620 1.000 0.500 N 1.098 Z: 14 4.981 1.282 0.333 0.534 0.769 0.538 N 1.017 8 1.739 1.392 0.161 0.214 0.571 0.286 CB 0.998 ? Z: 11 14.002 1.755 0.696 0.803 1.000 0.800 CB 1.142 10 residues pruned to eliminate duplicates Z: 6 2.905 0.987 0.521 0.608 1.000 0.800 O 0.781 6 1.861 1.287 0.015 0.575 0.600 0.600 O 0.988 ? Z: 10 2.462 1.562 0.249 0.237 0.889 0.444 CB 0.642 Z: 6 4.148 1.027 0.643 0.819 1.000 1.000 O 0.833 Z: 6 2.539 1.581 0.709 0.326 0.400 0.400 CB 1.271 Z: 10 2.905 1.603 -0.156 0.267 0.889 0.444 CB 1.049 Z: 7 3.281 1.707 -0.154 0.157 1.000 0.500 O 1.410 7 1.340 1.493 0.237 0.083 0.667 0.333 CB 0.761 ? Z: 6 8.645 1.723 0.256 0.654 1.000 1.000 CB 1.549 6 1.860 1.433 0.163 0.295 0.600 0.400 O 1.047 ? Z: 6 2.111 1.330 -0.103 0.447 0.800 0.400 CB 1.044 Z: 7 2.077 1.595 -0.028 0.421 0.667 0.500 N 0.891 Z: 11 6.091 1.601 0.469 0.280 0.900 0.200 N 1.167 Z: 7 4.916 1.810 -0.042 0.482 1.000 0.667 O 1.178 Z: 6 4.325 1.555 0.542 0.326 0.800 0.400 O 1.220 Z: 6 6.639 1.670 0.818 0.715 0.800 0.800 CB 1.006 Z: 7 2.211 1.171 0.240 0.322 0.833 0.500 O 0.908 Z: 8 4.338 1.296 0.588 0.672 1.000 0.571 O 0.680 Z: 9 9.029 1.815 0.388 0.792 0.875 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 6 3.254 1.400 0.774 0.278 0.800 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 7 5.042 1.890 0.622 0.345 0.667 0.333 CB 1.192 7 residues pruned to eliminate duplicates Z: 8 8.981 1.398 0.917 0.713 1.000 0.571 O 1.044 Z: 6 5.722 1.764 0.562 0.424 0.800 0.600 CB 1.257 Z: 8 2.187 1.370 0.318 0.434 0.857 0.429 CB 0.572 Z: 6 3.002 1.757 -0.130 0.397 0.800 0.600 O 1.223 Z: 6 3.313 1.148 0.599 0.818 1.000 0.800 CB 0.613 Z: 6 3.852 1.438 0.219 0.465 1.000 0.600 CB 1.019 Z: 10 4.803 1.865 -0.028 0.445 0.778 0.444 CB 1.202 10 residues pruned to eliminate duplicates Z: 11 4.332 1.522 0.514 0.309 0.800 0.200 CB 0.919 Z: 11 3.088 1.287 0.404 0.207 0.700 0.400 N 1.091 Z: 8 6.808 1.441 0.358 0.665 0.857 0.714 O 1.317 7 residues pruned to eliminate duplicates Z: 6 4.604 1.547 0.488 0.608 1.000 0.800 CB 0.807 Z: 6 5.581 1.788 0.791 0.293 0.800 0.400 CB 1.228 Z: 8 3.600 1.641 0.379 0.342 0.714 0.286 CB 1.000 Z: 8 3.686 1.470 -0.040 0.361 1.000 0.429 CB 1.146 Z: 8 2.192 1.227 0.482 0.212 0.714 0.429 C 0.896 6 1.545 1.570 0.023 0.100 0.600 0.400 O 1.196 ? Z: 6 4.706 1.416 0.703 0.748 1.000 0.200 N 0.699 Z: 6 3.642 1.344 0.494 0.676 0.800 0.400 CB 0.862 Z: 6 2.476 1.623 0.701 0.275 0.600 0.400 N 0.862 6 1.196 1.486 0.314 0.665 0.800 0.600 CB 0.294 ? Z: 11 3.976 1.635 0.023 0.315 0.800 0.400 CB 1.153 Z: 7 2.832 1.424 0.383 0.622 0.833 0.667 CB 0.628 7 residues pruned to eliminate duplicates Z: 11 5.403 1.917 0.046 0.329 0.800 0.300 CB 1.285 11 residues pruned to eliminate duplicates 8 1.443 1.475 0.374 0.331 0.571 0.429 CB 0.567 ? Z: 8 6.460 1.819 0.189 0.490 1.000 0.571 CB 1.140 8 residues pruned to eliminate duplicates Z: 11 6.003 1.786 0.453 0.340 0.700 0.200 N 1.244 Z: 6 2.024 1.295 0.711 0.469 0.400 0.400 CA 1.054 Z: 6 4.059 1.482 0.072 0.588 0.800 0.600 O 1.314 6 1.062 1.386 0.354 0.355 0.600 0.200 CB 0.493 ? Z: 12 3.082 1.702 0.468 0.293 0.636 0.364 CB 0.737 Z: 8 4.297 1.612 0.325 0.505 0.714 0.286 N 1.059 8 1.993 1.409 0.377 0.311 0.571 0.429 CB 0.838 ? Z: 12 4.091 1.625 0.202 0.334 0.727 0.364 CB 1.041 Z: 8 4.628 1.578 0.926 0.227 0.714 0.571 N 1.108 Z: 7 3.211 1.679 -0.157 0.405 0.833 0.667 CB 1.228 Using tripeptides from previous cycle as seeds Z: 14 7.900 1.751 0.659 0.376 0.846 0.385 CB 1.018 Z: 6 6.833 1.931 0.453 0.413 0.800 0.400 N 1.491 6 residues pruned to eliminate duplicates Z: 14 7.139 1.714 0.522 0.356 0.769 0.385 CB 1.153 14 residues pruned to eliminate duplicates Z: 9 8.272 1.899 0.565 0.349 0.875 0.250 CB 1.325 9 residues pruned to eliminate duplicates Z: 8 7.325 2.088 0.178 0.566 0.714 0.429 CB 1.479 8 residues pruned to eliminate duplicates Z: 7 5.072 1.647 0.489 0.552 0.667 0.500 CB 1.203 5 residues pruned to eliminate duplicates Z: 6 3.406 1.464 0.327 0.536 0.800 0.600 N 0.945 Z: 7 4.170 1.844 0.006 0.386 0.833 0.500 CB 1.243 Z: 8 3.836 1.358 0.387 0.678 0.714 0.714 CB 0.915 8 residues pruned to eliminate duplicates Z: 10 5.207 1.501 0.456 0.534 0.778 0.667 N 0.987 8 residues pruned to eliminate duplicates Z: 6 4.234 1.749 0.659 0.535 0.600 0.600 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 4.992 1.663 0.634 0.687 0.600 0.600 CB 1.154 6 residues pruned to eliminate duplicates Z: 12 6.637 1.763 0.420 0.414 0.727 0.273 CB 1.203 8 residues pruned to eliminate duplicates 6 1.656 1.300 0.246 0.274 0.600 0.400 CB 0.984 ? Z: 7 3.898 1.233 0.716 0.481 0.833 0.667 N 0.920 Z: 6 3.439 1.493 0.065 0.507 0.800 0.800 CB 1.200 4 residues pruned to eliminate duplicates 7 1.224 1.320 0.340 0.269 0.500 0.000 CB 0.735 ? Z: 6 3.017 1.260 0.587 0.427 0.800 0.000 CB 0.910 Z: 8 2.562 1.237 0.398 0.374 0.714 0.143 O 0.897 7 residues pruned to eliminate duplicates Z: 8 4.223 1.530 0.187 0.457 0.714 0.571 O 1.285 7 residues pruned to eliminate duplicates Z: 6 2.580 1.236 0.255 0.482 0.800 0.800 CB 0.946 Z: 6 5.954 1.455 0.230 0.801 1.000 0.800 N 1.144 Z: 7 6.563 1.322 1.037 0.677 0.833 0.500 CB 1.014 4 residues pruned to eliminate duplicates Z: 8 4.921 1.391 0.303 0.670 0.857 0.714 CB 1.023 Z: 6 5.364 1.373 0.461 0.700 1.000 0.600 CB 0.997 5 residues pruned to eliminate duplicates Z: 7 2.693 1.260 0.295 0.658 0.833 0.500 CB 0.698 7 residues pruned to eliminate duplicates Z: 6 3.221 1.707 0.828 0.607 0.600 0.600 CB 0.695 Z: 10 12.100 1.922 0.309 0.677 1.000 0.444 CB 1.362 15 residues pruned to eliminate duplicates Z: 10 11.123 1.854 0.305 0.885 1.000 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 10 9.665 1.698 0.439 0.814 0.889 0.556 CB 1.128 10 residues pruned to eliminate duplicates Z: 10 11.308 1.753 1.015 0.689 1.000 0.556 CB 0.898 10 residues pruned to eliminate duplicates Z: 10 11.412 1.808 0.647 0.890 1.000 0.778 CB 0.919 10 residues pruned to eliminate duplicates Z: 10 10.765 1.857 0.619 0.817 1.000 0.778 CB 0.906 10 residues pruned to eliminate duplicates Z: 7 2.505 1.609 -0.251 0.275 0.833 0.000 CB 1.313 Z: 7 4.781 1.803 0.051 0.575 0.833 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 6 4.060 1.743 -0.097 0.627 0.800 0.600 O 1.280 5 residues pruned to eliminate duplicates Z: 6 3.463 1.863 -0.052 0.579 0.800 0.600 O 1.016 6 residues pruned to eliminate duplicates Z: 6 3.298 1.759 0.058 0.483 0.800 0.400 CB 1.008 6 residues pruned to eliminate duplicates Z: 10 2.762 1.648 0.066 0.328 0.667 0.222 CB 0.950 8 residues pruned to eliminate duplicates Z: 7 8.207 1.728 0.396 0.717 0.833 0.667 CB 1.369 6 residues pruned to eliminate duplicates Z: 7 6.987 1.638 0.676 0.817 0.667 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 7 5.146 1.495 0.780 0.513 0.667 0.167 CB 1.168 7 residues pruned to eliminate duplicates Z: 9 17.692 1.956 0.685 0.768 1.000 0.625 CB 1.496 10 residues pruned to eliminate duplicates Z: 11 11.804 1.678 0.405 0.848 1.000 0.700 CB 1.174 10 residues pruned to eliminate duplicates Z: 9 16.659 1.957 0.486 0.873 1.000 1.000 CB 1.475 9 residues pruned to eliminate duplicates Z: 10 14.265 1.897 0.587 0.882 1.000 1.000 CB 1.142 10 residues pruned to eliminate duplicates Z: 12 11.588 1.764 0.431 0.598 0.909 0.727 CB 1.386 12 residues pruned to eliminate duplicates Z: 11 10.765 1.782 0.556 0.620 0.800 0.600 CB 1.370 11 residues pruned to eliminate duplicates Z: 9 16.867 1.928 0.865 0.757 1.000 0.875 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 13.075 1.932 0.436 0.847 1.000 0.625 CB 1.237 9 residues pruned to eliminate duplicates 8 1.914 1.233 0.526 0.175 0.571 0.000 N 0.998 ? Z: 8 6.540 1.576 0.573 0.630 0.857 0.286 CB 1.030 Z: 7 5.788 1.540 0.541 0.797 0.833 0.500 CB 0.921 7 residues pruned to eliminate duplicates Z: 8 7.236 1.670 0.570 0.582 0.857 0.714 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 5.506 1.671 0.027 0.859 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 10 4.905 1.664 0.651 0.380 0.556 0.444 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 7.382 1.779 0.601 0.562 0.714 0.571 N 1.291 8 residues pruned to eliminate duplicates Z: 14 4.684 1.627 0.319 0.260 0.692 0.231 CB 1.151 14 residues pruned to eliminate duplicates Z: 6 2.272 1.444 0.642 0.298 0.800 0.600 CB 0.671 Z: 10 6.512 1.565 0.489 0.576 0.778 0.556 CB 1.113 12 residues pruned to eliminate duplicates Z: 7 2.634 1.596 0.404 0.764 0.500 0.167 CB 0.759 7 residues pruned to eliminate duplicates Z: 9 2.410 1.581 0.278 0.181 0.500 0.500 N 1.238 Z: 8 6.566 1.760 0.245 0.767 1.000 0.571 CB 0.894 4 residues pruned to eliminate duplicates Z: 8 7.488 1.776 0.372 0.834 1.000 0.571 O 0.871 9 residues pruned to eliminate duplicates Z: 10 9.473 1.976 0.405 0.677 0.778 0.667 CB 1.243 6 residues pruned to eliminate duplicates Z: 8 9.560 1.954 0.427 0.709 0.714 0.286 N 1.500 8 residues pruned to eliminate duplicates Z: 10 5.346 1.755 0.472 0.233 0.778 0.333 N 1.210 12 residues pruned to eliminate duplicates Z: 12 12.723 1.855 0.523 0.789 0.818 0.364 CB 1.288 13 residues pruned to eliminate duplicates Z: 14 15.700 1.840 0.604 0.843 1.000 0.692 CB 1.098 20 residues pruned to eliminate duplicates Z: 15 13.134 1.698 0.577 0.715 1.000 0.357 CB 1.079 13 residues pruned to eliminate duplicates Z: 10 10.438 1.825 0.547 0.854 1.000 0.778 CB 0.910 10 residues pruned to eliminate duplicates Z: 11 8.221 1.806 0.439 0.507 0.900 0.600 N 1.105 38 residues pruned to eliminate duplicates Z: 6 3.705 2.008 0.251 0.440 0.600 0.200 N 1.169 6 residues pruned to eliminate duplicates Z: 7 8.759 1.962 0.482 0.467 0.833 0.000 O 1.526 7 residues pruned to eliminate duplicates Z: 6 2.849 1.550 0.428 0.161 0.800 0.400 N 1.088 6 residues pruned to eliminate duplicates Z: 7 8.201 2.005 0.272 0.553 0.833 0.333 CB 1.496 Z: 10 14.649 1.892 0.643 0.648 0.889 0.333 CB 1.540 6 residues pruned to eliminate duplicates Z: 12 16.409 1.877 0.571 0.760 0.909 0.455 CB 1.465 23 residues pruned to eliminate duplicates Z: 11 17.348 1.846 0.564 0.815 1.000 0.800 O 1.445 11 residues pruned to eliminate duplicates Z: 12 16.773 1.769 0.496 0.869 1.000 0.636 N 1.397 12 residues pruned to eliminate duplicates Z: 14 11.331 1.722 0.514 0.561 0.846 0.692 N 1.343 14 residues pruned to eliminate duplicates Z: 12 16.408 1.828 0.722 0.675 1.000 0.545 CB 1.337 Z: 11 12.165 1.782 0.472 0.811 0.900 0.700 N 1.243 11 residues pruned to eliminate duplicates Z: 12 13.018 1.717 0.716 0.700 1.000 0.636 CB 1.110 11 residues pruned to eliminate duplicates Z: 10 16.517 1.837 0.836 0.751 1.000 0.778 CB 1.305 10 residues pruned to eliminate duplicates Z: 10 7.185 1.666 0.631 0.475 0.778 0.556 CB 1.163 Z: 8 8.710 1.918 0.439 0.738 0.857 0.857 CB 1.124 19 residues pruned to eliminate duplicates Z: 13 9.511 1.735 0.333 0.698 0.833 0.750 CB 1.190 9 residues pruned to eliminate duplicates Z: 11 8.012 1.743 0.558 0.693 0.900 0.600 CB 0.870 11 residues pruned to eliminate duplicates Z: 9 6.985 1.742 0.271 0.504 1.000 0.250 CB 1.111 9 residues pruned to eliminate duplicates Z: 11 9.659 1.934 0.258 0.635 0.800 0.600 CB 1.383 11 residues pruned to eliminate duplicates Z: 9 3.688 1.506 0.212 0.379 0.875 0.125 CB 0.929 20 residues pruned to eliminate duplicates Z: 8 11.492 1.813 0.350 0.824 1.000 0.714 CB 1.340 Z: 6 4.726 1.637 0.269 0.493 0.800 0.800 CB 1.281 6 residues pruned to eliminate duplicates Z: 9 6.360 1.911 0.129 0.457 1.000 0.500 CB 1.089 10 residues pruned to eliminate duplicates Z: 7 5.610 1.712 0.416 0.753 0.833 0.833 CB 0.905 Z: 8 6.462 1.663 0.501 0.709 0.857 0.714 CB 0.944 6 residues pruned to eliminate duplicates Z: 11 5.972 1.762 0.662 0.426 0.800 0.300 CB 0.871 23 residues pruned to eliminate duplicates Z: 6 7.655 1.733 0.468 0.798 0.800 0.800 CB 1.296 6 residues pruned to eliminate duplicates Z: 10 7.929 1.616 0.165 0.687 0.889 0.556 CB 1.330 13 residues pruned to eliminate duplicates Z: 6 5.366 1.680 0.430 0.844 1.000 1.000 CB 0.743 6 residues pruned to eliminate duplicates Z: 21 6.348 1.617 0.495 0.355 0.750 0.350 CB 0.915 25 residues pruned to eliminate duplicates Z: 13 8.882 1.656 0.210 0.791 1.000 0.833 CB 0.992 10 residues pruned to eliminate duplicates Z: 7 5.099 1.547 0.483 0.553 0.833 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 6 2.815 1.540 0.045 0.467 0.800 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 7 3.656 1.553 0.127 0.722 0.833 0.667 CB 0.837 6 residues pruned to eliminate duplicates Z: 6 6.068 1.738 0.184 0.825 1.000 0.800 CB 0.995 6 residues pruned to eliminate duplicates Z: 14 5.852 1.773 0.237 0.302 0.692 0.231 CB 1.333 10 residues pruned to eliminate duplicates Z: 6 3.956 1.221 0.250 0.700 1.000 0.600 CB 0.967 Z: 7 4.446 1.239 0.312 0.782 0.833 0.833 N 1.045 6 residues pruned to eliminate duplicates Z: 10 12.723 1.596 0.700 0.631 1.000 0.556 CB 1.382 9 residues pruned to eliminate duplicates Z: 9 10.096 1.710 0.849 0.605 0.750 0.375 CB 1.362 9 residues pruned to eliminate duplicates Z: 10 5.691 1.594 0.557 0.411 0.667 0.444 O 1.258 8 residues pruned to eliminate duplicates Z: 10 11.175 1.580 0.741 0.746 0.889 0.556 O 1.222 12 residues pruned to eliminate duplicates Z: 10 9.356 1.601 0.594 0.636 0.778 0.333 N 1.384 10 residues pruned to eliminate duplicates Z: 11 9.693 1.637 0.855 0.565 0.800 0.600 CB 1.185 11 residues pruned to eliminate duplicates Z: 9 11.907 2.044 0.413 0.550 0.875 0.750 CB 1.585 6 residues pruned to eliminate duplicates Z: 8 10.188 1.671 0.545 0.808 0.857 0.714 N 1.331 8 residues pruned to eliminate duplicates Z: 9 14.854 2.039 0.705 0.634 1.000 0.875 CB 1.332 9 residues pruned to eliminate duplicates Z: 7 13.394 1.901 0.732 0.884 1.000 1.000 N 1.200 7 residues pruned to eliminate duplicates Z: 8 8.662 2.006 0.507 0.483 0.714 0.571 CB 1.543 8 residues pruned to eliminate duplicates Z: 8 13.273 1.966 0.386 0.692 1.000 0.857 CB 1.546 8 residues pruned to eliminate duplicates Z: 8 15.539 2.040 0.433 0.737 1.000 0.857 N 1.625 8 residues pruned to eliminate duplicates Z: 9 5.389 1.656 0.314 0.323 0.875 0.500 N 1.216 8 residues pruned to eliminate duplicates Z: 12 12.609 1.789 0.687 0.656 0.727 0.545 N 1.499 13 residues pruned to eliminate duplicates Z: 10 7.963 1.736 0.296 0.814 0.778 0.778 O 1.154 10 residues pruned to eliminate duplicates Z: 11 10.422 1.883 0.190 0.756 0.800 0.700 O 1.463 11 residues pruned to eliminate duplicates Z: 9 4.352 1.947 0.098 0.523 0.500 0.500 O 1.408 9 residues pruned to eliminate duplicates Z: 9 8.151 1.934 0.396 0.642 0.625 0.500 O 1.495 9 residues pruned to eliminate duplicates Z: 8 6.836 1.841 0.583 0.477 0.714 0.429 CB 1.271 7 residues pruned to eliminate duplicates Z: 9 12.843 1.958 0.478 0.775 0.875 0.625 N 1.405 17 residues pruned to eliminate duplicates Z: 10 13.004 1.983 0.376 0.800 0.889 0.556 CB 1.375 10 residues pruned to eliminate duplicates Z: 6 4.301 1.381 -0.023 0.606 1.000 0.200 CB 1.289 324 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 7 D: 11 E: 6 F: 6 G: 12 H: 7 I: 6 J: 6 K: 9 L: 6 M: 7 N: 6 O: 14 P: 9 Q: 9 R: 10 S: 8 T: 10 U: 7 V: 16 W: 12 X: 9 Y: 19 Z: 16 Z: 7 Z: 10 Z: 9 Z: 13 Z: 6 Z: 18 Z: 6 Z: 10 CC for partial structure against native data = 17.06 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.420, Connect. = 0.570 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.584 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.641 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.648 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.654 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.658 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.662 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.667 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2561 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 643 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.645 1.892 0.136 0.581 0.571 0.429 CB 1.323 B: 6 5.551 1.717 0.261 0.489 0.800 0.800 C 1.449 C: 7 7.111 2.003 0.104 0.509 0.833 0.333 CB 1.562 D: 11 8.560 1.831 0.154 0.702 0.800 0.700 CB 1.332 7 1.607 1.633 -0.113 0.314 0.500 0.333 CB 1.113 ? E: 11 5.947 1.919 -0.030 0.421 0.800 0.400 N 1.372 F: 8 8.822 1.633 0.269 0.861 1.000 0.857 CB 1.182 G: 6 4.165 1.922 0.468 0.446 0.600 0.600 CB 1.163 H: 12 4.310 1.844 0.074 0.324 0.636 0.273 N 1.251 8 residues pruned to eliminate duplicates I: 7 8.436 1.643 0.284 0.818 0.833 0.667 N 1.486 6 residues pruned to eliminate duplicates J: 9 3.072 1.703 -0.117 0.292 0.750 0.375 CB 1.216 K: 8 3.233 1.573 0.521 0.375 0.429 0.286 O 1.362 L: 8 7.126 1.792 0.286 0.500 0.857 0.429 C 1.363 M: 6 6.308 1.885 0.219 0.828 1.000 1.000 CB 0.925 N: 8 8.880 1.578 0.442 0.743 1.000 0.714 N 1.187 7 residues pruned to eliminate duplicates O: 7 7.257 1.984 0.327 0.767 0.667 0.500 CB 1.333 P: 7 5.371 1.798 0.542 0.317 0.667 0.333 O 1.451 8 residues pruned to eliminate duplicates Q: 10 5.309 1.780 0.222 0.302 0.889 0.556 CB 1.142 5 residues pruned to eliminate duplicates R: 16 6.519 1.620 0.371 0.242 0.867 0.400 CB 1.179 S: 10 5.159 1.930 0.395 0.226 0.667 0.556 CB 1.320 T: 6 5.480 1.733 1.093 0.791 1.000 0.600 CB 0.523 U: 11 5.167 1.620 0.350 0.271 0.900 0.300 CB 1.076 11 residues pruned to eliminate duplicates V: 7 7.734 1.422 0.911 0.756 1.000 1.000 CB 0.925 W: 9 7.893 1.655 0.731 0.533 1.000 0.500 CB 0.943 X: 8 8.834 2.015 0.244 0.440 1.000 0.714 CB 1.418 7 residues pruned to eliminate duplicates Y: 8 6.121 1.813 0.771 0.358 0.571 0.429 CB 1.470 6 residues pruned to eliminate duplicates Z: 7 2.448 1.561 0.152 0.213 0.667 0.167 O 1.169 Z: 8 8.579 1.676 0.410 0.742 0.857 0.714 O 1.289 7 residues pruned to eliminate duplicates Z: 10 7.117 1.749 0.302 0.389 1.000 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 7 12.178 1.793 0.640 0.763 1.000 0.667 CB 1.338 Z: 10 8.075 1.533 0.546 0.704 0.778 0.444 CB 1.213 Z: 8 12.025 1.915 0.716 0.517 0.857 0.571 CB 1.588 Z: 6 11.468 1.631 1.047 0.799 1.000 0.800 N 1.182 6 1.820 1.341 -0.235 0.855 1.000 0.800 O 0.586 ? Z: 9 4.024 1.355 0.472 0.758 0.875 0.750 CB 0.648 Z: 8 4.152 1.477 0.976 0.345 0.571 0.286 CB 1.114 Z: 6 2.257 1.833 -0.293 0.400 0.600 0.600 N 1.441 6 residues pruned to eliminate duplicates Z: 8 3.969 1.385 0.231 0.504 0.857 0.429 O 1.023 Z: 8 3.799 1.328 0.880 0.301 0.714 0.429 CB 1.005 6 1.136 1.267 0.404 0.224 1.000 0.600 CB 0.395 ? 6 1.276 1.395 0.234 0.454 0.800 0.600 CB 0.434 ? Z: 7 9.849 1.840 0.462 0.792 1.000 0.667 CB 1.157 6 residues pruned to eliminate duplicates Z: 7 5.623 1.882 0.119 0.647 0.833 0.833 N 1.141 Z: 6 3.051 1.674 0.676 0.342 0.600 0.400 CB 0.963 Z: 9 4.857 1.750 0.132 0.255 0.875 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 9 10.270 1.782 0.747 0.558 0.750 0.375 CB 1.470 Z: 7 4.480 1.818 0.330 0.340 1.000 0.500 O 0.900 Z: 8 4.146 1.328 0.868 0.423 0.714 0.286 CB 0.958 Z: 9 5.600 1.687 0.540 0.658 0.625 0.625 CB 1.053 9 residues pruned to eliminate duplicates Z: 6 2.789 1.746 0.182 0.379 0.800 0.600 CB 0.859 Z: 9 5.267 2.048 0.292 0.313 0.750 0.500 CB 1.154 Z: 6 3.081 1.539 0.440 0.828 1.000 0.800 CB 0.468 Z: 8 8.157 1.612 0.795 0.788 1.000 0.857 CB 0.827 Z: 6 4.842 1.612 0.624 0.781 1.000 0.800 CB 0.646 Z: 7 2.681 1.433 0.427 0.191 0.833 0.500 CB 0.929 Z: 15 9.261 1.657 0.185 0.549 0.857 0.571 CB 1.403 8 residues pruned to eliminate duplicates Z: 8 10.838 1.851 0.770 0.656 0.857 0.571 N 1.262 Z: 7 2.838 1.519 0.267 0.362 0.667 0.333 CB 1.048 Z: 6 8.215 2.018 0.211 0.532 0.800 0.400 N 1.820 Z: 6 3.099 1.678 0.239 0.384 0.600 0.400 CB 1.258 Z: 6 2.780 1.632 0.862 0.340 0.400 0.400 CB 1.218 Z: 6 3.663 1.472 0.186 0.396 0.800 0.600 C 1.310 Z: 6 4.665 1.571 0.765 0.693 0.600 0.600 O 1.051 Z: 16 7.832 1.669 0.516 0.346 0.733 0.467 N 1.287 8 residues pruned to eliminate duplicates Z: 6 5.133 1.635 0.201 0.531 0.800 0.600 CB 1.416 Z: 7 3.359 1.385 0.523 0.365 0.667 0.333 CB 1.128 Z: 7 2.445 1.369 0.312 0.256 0.833 0.333 O 0.882 Z: 8 6.774 1.609 0.355 0.702 0.857 0.857 CB 1.139 Z: 12 2.910 1.687 0.385 0.269 0.636 0.182 CB 0.768 6 residues pruned to eliminate duplicates Z: 7 6.129 1.475 0.202 0.702 1.000 0.333 N 1.175 6 1.407 1.543 -0.248 0.435 0.600 0.400 N 0.967 ? Z: 9 7.123 1.769 0.184 0.715 0.875 0.500 CB 1.131 8 1.215 1.369 0.417 0.209 0.571 0.286 CB 0.585 ? Z: 12 7.047 1.755 0.506 0.678 0.545 0.455 CB 1.251 Z: 11 8.076 1.730 0.547 0.391 0.800 0.500 N 1.338 8 residues pruned to eliminate duplicates Z: 6 3.220 1.620 -0.051 0.493 0.800 0.600 N 1.179 Z: 6 2.828 1.670 0.273 0.294 0.600 0.400 CB 1.249 Z: 8 5.476 1.587 0.394 0.622 0.857 0.571 CB 0.973 Z: 7 4.210 1.322 0.352 0.631 0.833 0.500 CB 1.020 Z: 7 2.933 1.622 0.260 0.285 0.667 0.333 CB 1.121 Z: 12 5.093 1.630 0.458 0.281 0.727 0.364 CB 1.138 Z: 8 3.511 1.823 0.412 0.758 1.000 0.714 CB 0.410 Z: 7 5.157 1.279 0.386 0.668 1.000 0.500 O 1.017 Z: 6 9.026 1.761 1.052 0.823 0.800 0.600 N 1.056 Z: 6 6.812 1.472 0.464 0.860 1.000 1.000 O 1.040 6 residues pruned to eliminate duplicates Z: 7 4.468 1.547 0.126 0.670 0.833 0.500 CB 1.074 7 residues pruned to eliminate duplicates 8 1.878 1.491 0.116 0.213 0.714 0.429 CB 0.837 ? Z: 7 3.213 1.452 0.569 0.340 0.833 0.500 CB 0.823 7 residues pruned to eliminate duplicates Z: 7 2.182 1.245 0.810 0.248 0.833 0.667 N 0.634 Z: 7 5.540 1.823 0.374 0.558 0.833 0.500 CB 1.024 Z: 6 3.658 1.302 0.393 0.662 0.800 0.800 O 0.970 Z: 11 7.429 1.685 0.276 0.398 0.900 0.500 CB 1.352 Z: 7 4.411 1.583 0.746 0.527 0.667 0.667 N 0.952 Z: 6 2.741 1.302 0.116 0.581 1.000 0.600 CB 0.781 7 1.668 1.470 0.758 0.126 0.500 0.333 CB 0.842 ? Z: 6 5.140 1.441 0.503 0.506 1.000 0.400 CB 1.055 Z: 6 6.126 1.486 0.315 0.782 1.000 0.600 O 1.093 Z: 8 12.751 1.609 1.291 0.750 0.857 0.714 O 1.221 Z: 9 6.349 1.919 -0.055 0.437 1.000 0.250 CB 1.321 9 residues pruned to eliminate duplicates Z: 6 4.923 1.691 0.561 0.516 0.600 0.400 N 1.368 Z: 6 2.233 1.559 0.091 0.517 0.600 0.400 N 0.963 Z: 13 4.859 1.732 0.148 0.160 0.750 0.500 CB 1.424 11 residues pruned to eliminate duplicates Z: 6 7.300 1.666 0.683 0.485 1.000 0.800 CB 1.182 Z: 6 2.456 1.512 -0.147 0.500 0.800 0.600 N 1.064 Z: 6 4.437 1.268 0.440 0.737 1.000 0.400 CB 0.879 Z: 7 8.137 1.541 0.526 0.844 1.000 0.667 N 1.050 Z: 6 3.093 1.392 0.595 0.300 0.800 0.400 CB 0.974 Z: 6 3.960 1.477 0.351 0.523 0.800 0.400 CA 1.084 Z: 6 3.813 1.356 0.229 0.751 1.000 0.800 N 0.818 6 residues pruned to eliminate duplicates Z: 6 2.750 1.516 -0.067 0.323 1.000 0.800 O 1.057 Z: 11 3.975 1.653 0.383 0.269 0.700 0.400 CB 1.021 Z: 8 2.934 1.647 0.034 0.178 0.714 0.429 N 1.346 6 residues pruned to eliminate duplicates Z: 8 4.845 1.393 0.548 0.318 0.857 0.429 C 1.211 Z: 6 7.696 1.521 0.815 0.661 0.800 0.800 N 1.342 Z: 8 3.284 1.703 0.429 0.500 0.571 0.286 CB 0.893 Z: 6 10.397 1.699 0.446 0.718 1.000 0.800 CB 1.553 Z: 8 3.885 1.589 0.578 0.237 0.571 0.286 CB 1.390 Z: 10 3.213 1.294 0.252 0.298 0.778 0.444 CB 1.064 Z: 14 7.046 1.486 0.496 0.381 0.846 0.385 CB 1.180 Z: 14 7.999 1.588 0.548 0.479 0.769 0.308 N 1.199 7 0.988 1.373 0.557 0.168 0.333 0.167 O 0.848 ? Z: 8 2.283 1.491 0.030 0.252 0.714 0.429 CB 1.046 6 1.743 1.363 0.406 0.100 0.800 0.400 O 0.848 ? Z: 6 6.024 1.497 0.287 0.805 1.000 1.000 CB 1.072 Z: 10 3.558 1.573 0.879 0.210 0.667 0.222 CB 0.847 Z: 6 2.741 1.283 0.477 0.446 0.800 0.600 CB 0.855 Z: 7 4.922 1.736 0.380 0.335 0.833 0.667 N 1.205 Z: 7 6.403 1.749 0.141 0.607 1.000 0.500 CB 1.183 6 1.275 1.310 -0.256 0.488 0.800 0.600 CB 0.740 ? Z: 6 3.929 1.624 0.439 0.258 0.800 0.400 CB 1.240 Z: 9 2.647 1.592 0.269 0.305 0.625 0.500 CB 0.921 7 residues pruned to eliminate duplicates Z: 9 7.970 1.304 0.676 0.713 0.875 0.625 O 1.215 Z: 6 8.773 1.549 0.602 0.833 1.000 0.800 O 1.186 Z: 9 4.151 1.526 0.033 0.480 0.875 0.500 N 1.086 6 residues pruned to eliminate duplicates Z: 8 2.233 1.419 0.177 0.289 0.714 0.286 CB 0.897 Z: 12 7.689 1.721 0.530 0.396 0.818 0.455 N 1.202 Z: 6 2.497 1.745 -0.259 0.390 0.800 0.400 CB 1.214 Z: 10 4.580 1.444 0.501 0.612 0.778 0.444 O 0.814 9 residues pruned to eliminate duplicates Z: 10 4.766 1.454 0.145 0.442 0.778 0.667 N 1.303 Z: 6 5.320 1.758 0.179 0.474 1.000 0.200 CB 1.179 Z: 9 11.481 1.710 0.581 0.830 1.000 0.625 CB 1.129 Z: 6 2.215 1.850 -0.136 0.497 0.600 0.200 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 4.969 1.621 0.265 0.654 1.000 0.667 CB 0.857 13 residues pruned to eliminate duplicates Z: 15 7.599 1.657 0.277 0.377 0.786 0.357 CB 1.393 Z: 6 4.925 1.502 0.795 0.292 0.800 0.400 N 1.290 Z: 8 2.086 1.275 0.295 0.298 0.714 0.429 O 0.837 Z: 6 5.737 1.495 1.049 0.696 0.600 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 6 4.819 1.413 0.744 0.763 0.800 0.800 N 0.866 Z: 10 4.575 1.552 0.464 0.328 0.778 0.333 O 1.042 Z: 11 4.703 1.605 0.241 0.409 0.700 0.600 CB 1.174 Z: 8 6.282 1.654 0.435 0.468 0.857 0.286 N 1.205 Z: 11 5.787 1.561 0.454 0.264 0.900 0.400 CB 1.172 Z: 9 5.997 1.456 0.453 0.668 0.875 0.500 CB 0.981 9 residues pruned to eliminate duplicates Z: 13 3.364 1.572 0.300 0.151 0.667 0.333 CB 1.095 13 residues pruned to eliminate duplicates Z: 9 6.350 1.686 0.825 0.670 0.875 0.500 CB 0.713 Z: 10 7.951 1.522 0.442 0.773 1.000 0.889 O 0.949 10 residues pruned to eliminate duplicates Z: 7 6.949 1.628 0.390 0.527 1.000 0.667 N 1.221 Z: 7 2.335 1.580 -0.069 0.582 0.833 0.667 CB 0.719 Z: 9 4.947 1.368 0.802 0.519 0.750 0.500 CB 0.928 9 residues pruned to eliminate duplicates 6 1.008 1.399 0.803 0.740 0.600 0.400 CB 0.240 ? Z: 15 4.095 1.363 0.666 0.305 0.571 0.500 N 1.048 Z: 6 3.584 1.584 0.408 0.443 0.800 0.400 CB 0.952 Z: 7 3.739 1.775 0.213 0.266 0.667 0.667 CB 1.388 7 residues pruned to eliminate duplicates Z: 9 2.478 1.428 0.299 0.284 0.500 0.250 N 1.204 Z: 7 2.059 1.435 0.565 0.297 0.500 0.333 N 0.940 Z: 16 3.448 1.532 0.594 0.160 0.533 0.333 CB 1.035 Z: 7 3.495 1.291 0.339 0.601 0.833 0.500 N 0.899 Z: 6 3.732 1.450 0.472 0.399 0.800 0.200 O 1.088 Z: 6 5.768 1.749 0.570 0.759 0.800 0.800 CB 0.933 Z: 10 3.869 1.627 0.245 0.398 0.667 0.556 CB 1.063 10 residues pruned to eliminate duplicates Z: 8 4.775 1.585 0.696 0.241 0.714 0.571 CB 1.268 Z: 9 5.257 1.780 0.458 0.633 0.625 0.625 CB 1.012 7 1.839 1.424 0.641 0.146 0.500 0.167 O 0.995 ? Z: 12 3.314 1.432 0.415 0.254 0.636 0.545 CB 1.027 Z: 10 10.421 1.740 0.758 0.686 0.889 0.444 CB 1.077 Z: 7 5.600 1.632 0.305 0.317 1.000 0.333 CB 1.313 7 residues pruned to eliminate duplicates Z: 6 4.060 1.429 0.465 0.634 0.800 0.600 N 0.956 Z: 6 3.286 1.634 0.280 0.248 1.000 0.400 O 0.939 6 1.161 1.587 0.378 0.114 0.400 0.200 CB 0.966 ? Using tripeptides from previous cycle as seeds Z: 6 4.139 2.069 -0.207 0.562 1.000 0.600 CB 1.063 9 residues pruned to eliminate duplicates Z: 6 2.583 1.396 0.194 0.540 0.800 0.400 CB 0.833 5 residues pruned to eliminate duplicates 7 1.916 1.493 -0.034 0.201 0.833 0.333 CB 0.928 ? Z: 6 4.599 1.651 0.505 0.270 1.000 0.200 N 1.075 6 residues pruned to eliminate duplicates Z: 6 2.463 1.405 0.139 0.292 0.800 0.600 CB 1.086 Z: 6 4.616 1.288 0.763 0.735 1.000 1.000 CB 0.736 Z: 7 4.301 1.452 0.715 0.556 0.833 0.833 CB 0.801 7 residues pruned to eliminate duplicates Z: 9 5.395 1.291 0.514 0.773 1.000 0.375 N 0.767 Z: 9 11.190 1.770 0.450 0.827 0.875 0.625 CB 1.328 7 residues pruned to eliminate duplicates Z: 14 9.010 1.619 0.537 0.436 0.846 0.385 O 1.268 14 residues pruned to eliminate duplicates Z: 12 6.635 1.614 0.345 0.539 0.727 0.545 O 1.219 12 residues pruned to eliminate duplicates Z: 10 6.186 1.692 0.162 0.639 0.778 0.667 O 1.184 10 residues pruned to eliminate duplicates Z: 15 7.028 1.563 0.332 0.533 0.786 0.500 O 1.112 12 residues pruned to eliminate duplicates Z: 7 10.482 1.845 0.261 0.797 1.000 0.833 CB 1.419 9 residues pruned to eliminate duplicates Z: 7 10.098 1.899 0.270 0.795 1.000 0.833 CB 1.320 7 residues pruned to eliminate duplicates Z: 6 3.867 1.866 -0.203 0.640 0.800 0.800 CB 1.276 6 residues pruned to eliminate duplicates Z: 7 3.313 1.486 0.551 0.388 0.667 0.500 N 0.992 6 1.040 1.349 0.600 0.582 0.800 0.800 CB 0.249 ? Z: 6 2.894 1.239 0.459 0.837 1.000 0.800 CB 0.536 Z: 6 6.220 1.248 1.139 0.805 1.000 0.800 CB 0.799 6 residues pruned to eliminate duplicates Z: 6 3.619 1.331 0.573 0.378 1.000 0.400 N 0.880 Z: 6 2.254 1.489 0.266 0.279 0.800 0.200 CB 0.858 Z: 6 4.306 1.933 0.491 0.350 0.800 0.400 CB 0.982 5 residues pruned to eliminate duplicates Z: 6 4.798 1.408 0.444 0.375 1.000 1.000 N 1.207 5 residues pruned to eliminate duplicates Z: 7 3.627 1.538 0.164 0.367 0.833 0.333 N 1.144 6 residues pruned to eliminate duplicates Z: 6 2.276 1.261 0.473 0.414 1.000 0.000 CB 0.600 Z: 6 6.278 1.667 0.296 0.666 1.000 0.600 CB 1.115 Z: 6 2.904 1.506 -0.020 0.740 0.800 0.400 CB 0.887 6 residues pruned to eliminate duplicates Z: 7 5.099 1.387 0.248 0.522 1.000 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 2.803 1.830 -0.131 0.183 0.857 0.286 CB 1.138 Z: 6 5.705 1.748 0.288 0.469 1.000 0.200 N 1.169 13 residues pruned to eliminate duplicates Z: 9 7.941 1.614 0.623 0.685 1.000 0.625 CB 0.904 15 residues pruned to eliminate duplicates Z: 9 7.533 1.670 0.535 0.810 1.000 0.875 CB 0.793 9 residues pruned to eliminate duplicates Z: 10 9.978 1.716 0.401 0.841 1.000 0.667 CB 1.032 9 residues pruned to eliminate duplicates Z: 9 9.600 1.789 0.287 0.883 1.000 0.875 CB 1.065 9 residues pruned to eliminate duplicates Z: 7 3.425 1.738 0.850 0.191 0.667 0.333 CB 0.944 7 residues pruned to eliminate duplicates Z: 10 5.570 1.794 0.439 0.496 0.667 0.333 CB 1.083 10 residues pruned to eliminate duplicates Z: 9 8.997 1.502 0.620 0.808 0.875 0.875 CB 1.143 9 residues pruned to eliminate duplicates Z: 7 6.163 1.563 0.218 0.781 0.833 0.667 N 1.237 7 residues pruned to eliminate duplicates Z: 8 10.285 1.690 0.682 0.822 0.857 0.714 CB 1.207 8 residues pruned to eliminate duplicates Z: 7 8.013 1.852 0.339 0.651 0.833 0.333 CB 1.376 7 residues pruned to eliminate duplicates Z: 7 7.598 1.782 0.504 0.692 0.667 0.500 N 1.457 7 residues pruned to eliminate duplicates Z: 6 4.539 1.754 0.555 0.558 0.800 0.400 CB 0.880 6 residues pruned to eliminate duplicates Z: 6 13.476 1.929 0.596 0.805 1.000 0.600 N 1.499 6 residues pruned to eliminate duplicates Z: 7 9.960 1.905 0.443 0.798 0.833 0.167 CB 1.368 7 residues pruned to eliminate duplicates Z: 7 12.584 2.053 0.553 0.823 0.833 0.333 CB 1.460 7 residues pruned to eliminate duplicates Z: 8 11.534 1.926 0.338 0.824 0.857 0.571 CB 1.490 8 residues pruned to eliminate duplicates Z: 7 10.873 2.048 0.547 0.714 0.833 0.667 CB 1.385 7 residues pruned to eliminate duplicates Z: 9 12.656 1.813 0.621 0.805 0.875 0.750 O 1.333 7 residues pruned to eliminate duplicates Z: 7 13.472 1.856 0.903 0.870 0.833 0.833 O 1.364 8 residues pruned to eliminate duplicates Z: 9 14.013 1.816 0.805 0.752 0.875 0.750 N 1.380 9 residues pruned to eliminate duplicates Z: 12 4.763 1.463 0.554 0.282 0.818 0.182 CB 0.986 Z: 6 2.786 1.386 0.335 0.659 0.800 0.400 CB 0.727 5 residues pruned to eliminate duplicates Z: 7 4.573 1.487 0.330 0.550 0.833 0.833 CB 1.079 4 residues pruned to eliminate duplicates Z: 8 6.966 1.715 1.188 0.569 0.714 0.286 CB 0.919 9 residues pruned to eliminate duplicates Z: 7 10.445 1.885 0.977 0.656 0.833 0.333 CB 1.188 7 residues pruned to eliminate duplicates Z: 7 8.058 1.630 0.744 0.719 0.833 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 14 7.773 1.877 0.529 0.589 0.692 0.462 CB 0.996 7 residues pruned to eliminate duplicates Z: 9 9.692 1.844 0.658 0.870 0.875 0.500 CB 0.935 9 residues pruned to eliminate duplicates Z: 10 5.877 1.702 0.336 0.530 0.778 0.667 CB 1.075 Z: 16 11.612 1.641 0.553 0.753 0.867 0.600 CB 1.083 10 residues pruned to eliminate duplicates Z: 11 12.564 1.712 0.680 0.891 0.900 0.700 CB 1.104 12 residues pruned to eliminate duplicates Z: 7 4.316 1.656 0.513 0.336 0.833 0.333 N 1.010 7 residues pruned to eliminate duplicates Z: 15 8.856 1.832 0.632 0.526 0.714 0.286 CB 1.080 26 residues pruned to eliminate duplicates Z: 6 8.328 1.632 0.635 0.464 1.000 0.400 CB 1.447 6 residues pruned to eliminate duplicates Z: 14 13.160 1.655 0.729 0.556 0.923 0.462 CB 1.308 10 residues pruned to eliminate duplicates Z: 11 12.850 1.666 0.569 0.768 0.900 0.600 N 1.363 30 residues pruned to eliminate duplicates Z: 11 11.046 1.698 0.580 0.780 0.900 0.900 O 1.131 11 residues pruned to eliminate duplicates Z: 12 12.204 1.754 0.400 0.691 0.909 0.545 O 1.384 12 residues pruned to eliminate duplicates Z: 10 14.345 1.876 0.530 0.693 0.889 0.556 O 1.571 10 residues pruned to eliminate duplicates Z: 9 17.668 1.877 1.240 0.740 0.875 0.375 CB 1.369 9 residues pruned to eliminate duplicates Z: 8 9.145 1.850 0.735 0.676 0.714 0.286 O 1.282 8 residues pruned to eliminate duplicates Z: 9 16.876 1.842 0.897 0.870 1.000 0.875 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 10.108 1.678 0.420 0.842 0.889 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 8 2.894 1.903 -0.032 0.205 0.714 0.286 CB 1.180 8 residues pruned to eliminate duplicates Z: 6 4.269 2.230 -0.071 0.242 0.800 0.400 CB 1.552 6 residues pruned to eliminate duplicates Z: 8 3.811 1.882 -0.138 0.171 0.857 0.286 N 1.544 8 residues pruned to eliminate duplicates Z: 11 6.564 1.859 0.220 0.323 1.000 0.500 CB 1.112 11 residues pruned to eliminate duplicates Z: 6 2.051 1.625 0.596 0.100 0.600 0.400 CB 0.983 Z: 6 2.991 1.646 0.479 0.728 1.000 0.800 CB 0.447 Z: 10 6.578 1.902 0.328 0.814 1.000 0.667 CB 0.660 16 residues pruned to eliminate duplicates Z: 23 8.153 1.682 0.430 0.409 0.818 0.182 CB 0.971 6 residues pruned to eliminate duplicates Z: 10 3.282 1.699 0.381 0.595 0.889 0.444 CB 0.479 10 residues pruned to eliminate duplicates Z: 9 8.187 1.991 0.482 0.571 0.875 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 9 6.150 1.994 0.216 0.674 0.875 0.625 CB 0.873 9 residues pruned to eliminate duplicates Z: 10 7.587 1.837 0.827 0.761 0.889 0.667 CB 0.672 10 residues pruned to eliminate duplicates Z: 9 7.333 2.005 0.481 0.692 0.875 0.500 CB 0.837 9 residues pruned to eliminate duplicates Z: 9 7.360 1.882 0.443 0.351 0.750 0.125 CB 1.501 15 residues pruned to eliminate duplicates Z: 10 5.592 1.628 0.358 0.516 0.778 0.444 O 1.066 6 1.834 1.472 0.303 0.306 0.800 0.000 O 0.664 ? Z: 7 6.000 1.741 0.362 0.644 1.000 0.333 CB 0.903 7 residues pruned to eliminate duplicates Z: 11 4.245 1.717 0.106 0.369 0.900 0.200 CB 0.904 24 residues pruned to eliminate duplicates Z: 10 6.150 1.384 0.485 0.691 0.778 0.111 N 1.077 12 residues pruned to eliminate duplicates Z: 8 6.924 1.405 0.491 0.719 1.000 0.571 O 1.024 8 residues pruned to eliminate duplicates Z: 7 6.428 1.612 0.404 0.754 0.833 0.667 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 4.151 1.208 0.323 0.721 1.000 0.833 O 0.868 Z: 6 3.228 1.242 0.482 0.777 0.800 0.400 N 0.768 7 residues pruned to eliminate duplicates Z: 7 4.355 1.203 0.092 0.793 1.000 0.500 O 1.047 6 residues pruned to eliminate duplicates Z: 10 4.846 1.564 0.174 0.700 0.889 0.889 CB 0.824 Z: 8 6.107 1.694 0.398 0.639 1.000 0.571 CB 0.856 9 residues pruned to eliminate duplicates Z: 10 5.343 1.351 0.485 0.581 0.889 0.556 CB 0.924 8 residues pruned to eliminate duplicates Z: 9 9.195 1.634 0.690 0.716 0.750 0.500 CB 1.290 13 residues pruned to eliminate duplicates Z: 8 6.985 1.535 0.632 0.680 0.714 0.429 CB 1.251 8 residues pruned to eliminate duplicates Z: 8 4.538 1.753 0.328 0.291 0.714 0.286 O 1.304 8 residues pruned to eliminate duplicates Z: 10 3.795 1.665 0.604 0.405 0.556 0.444 CB 0.942 10 residues pruned to eliminate duplicates Z: 9 8.140 1.666 0.716 0.516 0.750 0.250 N 1.321 9 residues pruned to eliminate duplicates Z: 6 4.503 1.648 0.136 0.751 0.800 0.600 CB 1.075 5 residues pruned to eliminate duplicates Z: 7 12.638 1.867 0.619 0.824 0.833 0.667 N 1.547 7 residues pruned to eliminate duplicates Z: 8 10.592 1.923 0.588 0.482 0.857 0.429 CB 1.558 7 residues pruned to eliminate duplicates Z: 8 13.746 1.838 0.586 0.878 1.000 0.857 CB 1.293 8 residues pruned to eliminate duplicates Z: 8 12.785 1.879 0.526 0.837 0.857 0.857 CB 1.470 8 residues pruned to eliminate duplicates Z: 7 16.874 2.059 0.897 0.703 1.000 1.000 CB 1.466 7 residues pruned to eliminate duplicates Z: 9 5.380 1.690 0.267 0.386 0.875 0.500 CB 1.147 Z: 7 4.506 1.546 -0.111 0.869 1.000 1.000 CB 0.978 7 residues pruned to eliminate duplicates Z: 6 5.310 1.920 0.105 0.763 0.600 0.400 O 1.477 6 residues pruned to eliminate duplicates Z: 10 7.326 1.781 0.131 0.535 0.778 0.222 N 1.506 19 residues pruned to eliminate duplicates Z: 10 6.945 1.869 0.072 0.714 0.778 0.333 O 1.224 10 residues pruned to eliminate duplicates Z: 14 7.081 1.677 0.321 0.460 0.769 0.538 CB 1.201 14 residues pruned to eliminate duplicates Z: 14 8.121 1.948 0.151 0.437 0.769 0.538 CB 1.394 22 residues pruned to eliminate duplicates Z: 8 12.981 1.766 0.491 0.864 1.000 1.000 N 1.366 33 residues pruned to eliminate duplicates Z: 6 12.956 2.009 0.611 0.795 1.000 0.800 N 1.382 6 residues pruned to eliminate duplicates Z: 13 10.702 1.904 0.256 0.646 0.833 0.583 CB 1.353 22 residues pruned to eliminate duplicates Z: 8 3.868 1.346 0.531 0.628 0.571 0.286 N 1.100 Z: 7 4.856 1.344 0.420 0.666 0.833 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 7 4.548 1.393 0.342 0.757 1.000 0.833 N 0.790 7 residues pruned to eliminate duplicates Z: 7 6.573 1.500 0.190 0.741 1.000 0.500 CB 1.211 11 residues pruned to eliminate duplicates Z: 7 4.981 1.411 0.233 0.731 1.000 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 3.201 1.546 0.117 0.376 1.000 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 8 2.812 1.422 0.140 0.310 0.857 0.143 CB 0.944 6 residues pruned to eliminate duplicates Z: 8 5.832 1.449 0.332 0.707 0.857 0.571 CB 1.104 9 residues pruned to eliminate duplicates Z: 7 4.299 1.543 0.045 0.590 0.833 0.500 CA 1.199 Z: 7 6.955 1.575 0.442 0.803 0.833 0.500 N 1.151 7 residues pruned to eliminate duplicates Z: 9 7.451 1.506 0.441 0.827 0.875 0.625 CB 1.045 6 residues pruned to eliminate duplicates Z: 9 7.384 1.574 0.562 0.804 0.750 0.750 N 1.085 16 residues pruned to eliminate duplicates Z: 8 4.543 1.483 0.485 0.585 0.714 0.429 CB 1.006 8 residues pruned to eliminate duplicates Z: 6 7.574 1.717 0.527 0.468 1.000 0.600 CB 1.335 7 residues pruned to eliminate duplicates Z: 10 11.381 1.528 0.740 0.605 1.000 0.778 N 1.291 9 residues pruned to eliminate duplicates Z: 7 5.599 1.526 0.399 0.548 1.000 0.833 CB 1.022 7 residues pruned to eliminate duplicates 275 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 8 E: 6 F: 14 G: 11 H: 6 I: 6 J: 7 K: 7 L: 6 M: 6 N: 10 O: 6 P: 6 Q: 9 R: 11 S: 8 T: 11 U: 16 V: 19 W: 12 X: 13 Y: 8 Z: 10 Z: 7 Z: 9 Z: 13 Z: 10 CC for partial structure against native data = 15.91 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.421, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.548, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.564, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2544 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 641 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 8.836 2.019 0.240 0.499 0.800 0.600 CB 1.397 B: 11 3.950 1.663 0.084 0.367 0.700 0.300 CB 1.142 C: 10 8.036 2.030 0.108 0.455 0.889 0.556 CB 1.404 D: 9 6.896 1.893 0.377 0.308 0.750 0.250 CB 1.544 8 residues pruned to eliminate duplicates E: 14 8.875 1.854 0.192 0.429 0.846 0.385 CB 1.416 F: 7 5.358 2.104 0.602 0.360 0.500 0.333 CB 1.510 7 residues pruned to eliminate duplicates G: 6 4.260 1.687 0.166 0.375 1.000 0.800 O 1.107 H: 10 8.196 1.579 0.608 0.649 0.889 0.444 CB 1.054 I: 6 3.758 1.903 0.277 0.297 0.600 0.600 N 1.446 J: 10 6.905 1.756 0.470 0.363 0.778 0.556 CB 1.328 9 residues pruned to eliminate duplicates K: 9 10.157 1.845 0.030 0.805 1.000 1.000 CB 1.447 L: 7 4.367 1.411 0.269 0.661 0.833 0.667 N 1.029 M: 6 2.972 1.489 0.119 0.394 0.800 0.400 O 1.115 N: 8 5.629 1.721 0.975 0.337 0.714 0.429 CB 1.047 O: 6 2.599 1.837 -0.263 0.296 0.800 0.400 CB 1.348 P: 8 6.025 1.554 0.456 0.860 0.714 0.714 CB 1.036 Q: 7 5.976 1.740 0.173 0.723 1.000 0.667 CB 0.978 R: 7 6.369 1.363 0.363 0.785 1.000 0.667 CB 1.089 S: 9 3.524 1.655 0.265 0.362 0.625 0.375 CB 1.105 T: 10 12.524 1.816 0.406 0.851 1.000 0.778 CB 1.211 U: 7 5.624 1.693 0.619 0.403 1.000 0.667 CB 0.927 V: 7 11.120 1.847 0.553 0.792 0.833 0.833 CB 1.470 W: 8 7.155 1.760 0.818 0.727 1.000 0.857 CB 0.689 X: 6 5.004 1.569 0.273 0.445 1.000 0.600 CB 1.186 Y: 7 5.910 1.476 0.367 0.812 0.833 0.667 N 1.095 Z: 6 3.999 1.811 -0.166 0.514 0.800 0.600 N 1.459 6 residues pruned to eliminate duplicates Z: 9 6.341 1.726 0.152 0.542 1.000 0.750 CB 1.082 Z: 6 5.459 1.619 -0.057 0.842 1.000 1.000 O 1.192 Z: 11 15.989 1.790 0.550 0.844 1.000 0.900 CB 1.356 Z: 6 10.523 1.898 0.372 0.846 1.000 1.000 CB 1.342 6 residues pruned to eliminate duplicates Z: 13 10.103 1.610 0.369 0.765 0.917 0.583 O 1.141 Z: 6 5.076 1.988 0.104 0.721 0.600 0.400 O 1.413 Z: 8 3.743 1.367 0.011 0.824 1.000 0.857 CB 0.773 Z: 8 2.838 1.733 -0.021 0.397 0.714 0.429 CB 0.986 Z: 6 3.023 1.616 0.110 0.336 0.800 0.400 O 1.127 Z: 7 8.810 1.833 0.548 0.814 1.000 0.500 CB 0.965 Z: 14 7.603 1.675 0.119 0.509 0.846 0.462 N 1.318 Z: 8 3.789 1.649 0.299 0.230 0.714 0.429 N 1.281 Z: 12 7.689 1.807 0.264 0.240 0.909 0.636 N 1.508 Z: 15 6.227 1.609 0.560 0.192 0.857 0.500 CB 1.119 Z: 18 12.991 1.787 0.535 0.757 0.824 0.588 CB 1.110 Z: 12 6.483 1.858 -0.058 0.508 0.909 0.455 CB 1.218 11 residues pruned to eliminate duplicates Z: 12 3.867 1.606 0.433 0.282 0.636 0.273 N 1.018 Z: 8 10.838 1.694 0.606 0.671 1.000 0.714 CB 1.287 6 residues pruned to eliminate duplicates Z: 6 4.229 1.492 0.755 0.378 0.600 0.600 C 1.372 Z: 13 3.812 1.522 0.340 0.263 0.583 0.500 N 1.213 13 residues pruned to eliminate duplicates Z: 8 5.705 2.064 0.147 0.340 0.714 0.429 CB 1.517 Z: 8 6.615 1.754 0.236 0.596 1.000 0.571 CB 1.052 Z: 6 4.540 1.509 0.764 0.460 0.800 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 9 4.168 1.720 0.643 0.428 0.625 0.375 CB 0.899 Z: 11 6.675 2.001 0.358 0.556 0.800 0.600 CB 0.920 11 residues pruned to eliminate duplicates Z: 7 4.146 1.214 0.622 0.810 0.833 0.667 CB 0.787 Z: 13 5.697 1.550 0.334 0.387 0.917 0.417 CB 0.978 Z: 9 6.057 1.540 0.805 0.298 0.750 0.375 O 1.287 Z: 8 3.954 1.833 0.027 0.774 0.857 0.714 CB 0.727 Z: 13 11.498 1.521 0.575 0.747 0.917 0.667 CB 1.212 11 residues pruned to eliminate duplicates Z: 12 6.348 1.734 0.133 0.502 0.909 0.545 CB 1.070 12 residues pruned to eliminate duplicates Z: 6 7.179 1.388 0.880 0.697 1.000 0.600 CB 1.028 Z: 7 4.728 1.668 0.507 0.299 0.833 0.500 CB 1.154 Z: 12 4.572 1.628 0.397 0.733 0.727 0.636 CB 0.676 Z: 8 6.972 1.686 0.535 0.788 0.857 0.714 CB 0.922 Z: 9 5.969 1.713 0.414 0.867 0.875 0.875 CB 0.728 Z: 7 4.467 1.634 0.507 0.517 0.667 0.333 CB 1.092 Z: 8 8.401 1.676 0.307 0.868 1.000 0.857 CB 1.060 Z: 9 5.382 1.569 0.071 0.467 1.000 0.500 N 1.171 6 residues pruned to eliminate duplicates Z: 14 7.422 1.601 0.564 0.518 0.769 0.385 CB 1.050 Z: 9 5.198 1.689 0.011 0.358 0.875 0.250 O 1.435 Z: 6 2.833 1.654 0.272 0.374 0.600 0.400 CB 1.149 Z: 7 7.282 1.607 0.674 0.429 0.833 0.833 N 1.428 Z: 6 6.229 1.866 0.411 0.746 0.800 0.400 N 1.061 Z: 10 10.925 1.860 0.665 0.684 0.667 0.556 O 1.490 Z: 6 3.304 1.458 0.400 0.305 0.800 0.400 CB 1.124 Z: 13 6.638 1.727 0.338 0.449 0.667 0.333 CB 1.311 13 residues pruned to eliminate duplicates Z: 8 3.335 1.931 -0.177 0.270 0.714 0.286 O 1.443 8 residues pruned to eliminate duplicates Z: 6 4.343 1.579 0.362 0.418 0.800 0.800 CB 1.230 Z: 7 12.492 1.857 0.718 0.822 1.000 0.667 CB 1.209 6 residues pruned to eliminate duplicates Z: 10 2.787 1.444 0.386 0.333 0.556 0.333 CB 1.003 Z: 9 6.069 1.819 0.505 0.291 1.000 0.250 CB 0.992 Z: 8 4.471 1.911 0.166 0.673 0.571 0.429 CB 1.131 13 residues pruned to eliminate duplicates Z: 6 9.764 1.963 0.539 0.769 1.000 1.000 CB 1.139 14 residues pruned to eliminate duplicates Z: 7 2.069 1.506 0.321 0.237 0.500 0.500 CB 1.152 Z: 6 5.218 1.763 -0.059 0.773 1.000 1.000 CB 1.104 Z: 13 11.481 1.755 0.847 0.703 0.833 0.583 CB 1.020 9 residues pruned to eliminate duplicates Z: 16 8.876 1.746 0.335 0.684 0.867 0.867 CB 0.958 26 residues pruned to eliminate duplicates Z: 7 5.601 1.762 0.181 0.417 0.833 0.500 N 1.439 Z: 8 6.914 1.743 0.217 0.577 0.857 0.571 CB 1.335 Z: 10 4.779 1.527 0.225 0.533 0.889 0.556 CB 0.928 Z: 7 6.684 1.557 0.650 0.500 0.833 0.500 O 1.276 Z: 6 8.951 1.907 0.561 0.821 1.000 1.000 CB 1.018 6 residues pruned to eliminate duplicates Z: 6 2.658 1.419 0.241 0.672 0.600 0.400 O 0.960 Z: 6 2.048 1.627 -0.195 0.459 0.800 0.600 O 0.912 Z: 9 5.071 1.842 0.206 0.271 0.750 0.500 CB 1.396 11 residues pruned to eliminate duplicates Z: 18 4.700 1.714 0.181 0.233 0.706 0.412 CB 1.089 12 residues pruned to eliminate duplicates Z: 10 4.063 1.716 0.233 0.261 0.778 0.111 CB 1.082 Z: 7 3.407 1.621 0.370 0.245 0.833 0.333 CB 1.009 Z: 14 7.095 1.695 0.389 0.447 0.846 0.462 CB 1.043 8 residues pruned to eliminate duplicates Z: 6 4.678 1.182 0.623 0.726 1.000 1.000 CB 0.890 Z: 7 8.183 1.488 0.475 0.842 1.000 0.667 CB 1.134 8 residues pruned to eliminate duplicates Z: 8 4.238 1.771 0.008 0.389 1.000 0.286 CB 1.010 Z: 6 2.307 1.670 0.746 0.693 1.000 0.600 CB 0.297 6 1.775 1.417 0.224 0.100 0.800 0.200 CB 0.954 ? Z: 9 4.722 1.846 0.163 0.378 0.750 0.500 N 1.182 Z: 11 15.386 1.789 0.579 0.904 1.000 1.000 N 1.227 11 residues pruned to eliminate duplicates Z: 10 4.816 1.828 0.488 0.132 0.667 0.222 CB 1.402 10 residues pruned to eliminate duplicates Z: 10 5.755 1.466 0.490 0.361 0.778 0.444 O 1.311 Z: 8 6.029 1.743 0.167 0.480 0.857 0.429 N 1.333 8 residues pruned to eliminate duplicates Z: 7 4.168 1.495 0.587 0.306 0.833 0.500 N 1.067 Z: 6 4.381 1.788 0.052 0.216 1.000 0.400 O 1.454 7 1.995 1.422 0.076 0.395 0.667 0.500 O 0.892 ? Z: 6 5.744 1.496 0.539 0.466 1.000 0.600 O 1.155 Z: 8 4.274 1.610 -0.034 0.572 0.857 0.571 CB 1.131 Z: 6 6.365 1.878 0.112 0.749 0.800 0.800 CB 1.364 5 residues pruned to eliminate duplicates Z: 8 8.537 1.901 0.096 0.583 0.857 0.714 CB 1.669 Z: 13 6.529 1.650 0.469 0.409 0.750 0.250 N 1.140 Z: 10 6.205 1.368 0.781 0.609 0.778 0.556 O 0.984 6 1.615 1.751 -0.422 0.437 0.800 0.400 CB 0.952 ? Z: 6 3.857 1.709 0.255 0.724 0.600 0.400 O 1.096 Z: 7 2.737 1.324 0.091 0.294 1.000 0.333 CB 0.974 Z: 7 3.371 1.430 0.472 0.451 0.667 0.500 CB 1.032 Z: 9 4.231 1.521 0.455 0.490 0.625 0.625 CB 1.092 11 residues pruned to eliminate duplicates Z: 9 3.966 1.466 0.280 0.388 0.750 0.500 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 3.688 1.757 0.128 0.457 0.750 0.500 CB 0.917 17 residues pruned to eliminate duplicates Z: 7 7.051 1.862 0.108 0.614 1.000 1.000 CB 1.253 Z: 12 6.710 1.707 0.262 0.370 0.818 0.364 CB 1.319 Z: 8 2.814 1.255 0.431 0.259 1.000 0.429 N 0.780 Z: 9 4.982 1.796 0.137 0.390 0.750 0.625 N 1.292 8 residues pruned to eliminate duplicates Z: 6 3.950 1.547 0.479 0.441 0.600 0.200 O 1.367 Z: 8 5.227 1.710 0.532 0.492 0.714 0.571 CB 1.064 6 residues pruned to eliminate duplicates Z: 11 6.667 1.762 0.431 0.354 0.700 0.500 CB 1.398 Z: 6 3.894 1.670 0.545 0.300 0.800 0.400 CB 1.055 Z: 10 3.308 1.337 0.555 0.242 0.667 0.444 N 1.072 Z: 8 2.446 1.389 0.430 0.205 0.714 0.429 CB 0.924 Z: 10 4.324 1.529 0.455 0.473 0.667 0.556 N 0.999 Z: 13 6.399 1.562 0.203 0.446 0.917 0.417 CB 1.133 9 residues pruned to eliminate duplicates Z: 9 5.088 1.807 0.315 0.415 0.750 0.125 CB 1.102 Z: 9 8.286 1.763 0.329 0.601 1.000 0.375 CB 1.135 16 residues pruned to eliminate duplicates Z: 6 2.724 1.146 0.482 0.620 1.000 0.600 N 0.640 Z: 7 4.920 1.705 0.241 0.591 0.667 0.333 N 1.304 7 residues pruned to eliminate duplicates Z: 13 3.651 1.530 0.149 0.409 1.000 0.417 CB 0.659 7 1.478 1.615 -0.104 0.240 0.500 0.333 CB 1.127 ? Z: 6 2.964 1.612 0.095 0.352 0.600 0.400 N 1.470 Z: 6 2.998 1.556 0.620 0.279 0.600 0.400 O 1.138 Z: 8 2.096 1.345 0.184 0.329 0.857 0.571 N 0.700 7 1.232 1.150 0.798 0.248 0.833 0.833 N 0.390 ? Z: 8 2.148 1.427 0.266 0.272 0.571 0.571 N 1.018 Z: 12 6.695 1.793 -0.013 0.543 0.818 0.455 CB 1.336 20 residues pruned to eliminate duplicates Z: 7 2.907 1.826 0.105 0.459 0.500 0.167 CB 1.227 7 residues pruned to eliminate duplicates Z: 6 3.155 1.554 0.033 0.413 0.800 0.400 N 1.204 6 residues pruned to eliminate duplicates 8 1.519 1.412 0.160 0.208 0.429 0.286 CA 1.155 ? 6 1.681 1.471 0.494 0.296 0.600 0.400 CB 0.716 ? Z: 12 6.107 1.599 0.646 0.366 0.636 0.455 N 1.269 12 residues pruned to eliminate duplicates Z: 12 12.657 1.673 0.395 0.744 0.909 0.636 N 1.445 11 residues pruned to eliminate duplicates 6 1.680 1.271 0.827 0.308 0.600 0.600 CB 0.667 ? Z: 6 3.792 1.386 0.339 0.783 1.000 1.000 CB 0.712 Z: 6 4.742 1.481 0.759 0.677 0.800 0.400 CB 0.864 6 residues pruned to eliminate duplicates Z: 8 3.881 1.820 -0.067 0.410 1.000 0.571 CB 0.949 Z: 9 7.963 1.790 0.004 0.877 1.000 0.750 CB 1.139 Z: 6 3.420 1.444 0.254 0.652 0.600 0.600 CB 1.221 Z: 6 3.156 1.449 0.239 0.292 0.800 0.600 CB 1.240 Z: 10 2.989 1.362 0.683 0.340 0.556 0.444 N 0.931 6 residues pruned to eliminate duplicates Z: 10 9.168 1.989 0.781 0.663 0.778 0.222 CB 0.954 10 residues pruned to eliminate duplicates Z: 8 11.326 1.840 0.699 0.645 0.857 0.714 CB 1.395 8 residues pruned to eliminate duplicates Z: 14 2.551 1.372 0.289 0.143 0.692 0.308 CB 0.899 Z: 9 4.559 1.600 0.330 0.533 0.875 0.625 CB 0.838 9 residues pruned to eliminate duplicates Z: 9 2.744 1.565 0.144 0.293 0.625 0.375 O 1.094 Z: 15 3.991 1.572 0.073 0.365 0.643 0.429 CB 1.137 Z: 14 7.228 1.756 0.388 0.311 0.846 0.538 CB 1.198 4 residues pruned to eliminate duplicates Z: 8 2.385 1.570 0.206 0.421 0.571 0.429 CB 0.905 Z: 7 3.907 1.567 0.647 0.566 0.833 0.333 CB 0.696 7 residues pruned to eliminate duplicates 8 1.772 1.416 0.649 0.071 0.571 0.143 CB 0.879 ? Z: 11 3.927 1.547 0.219 0.220 0.800 0.300 N 1.143 Z: 7 3.054 1.556 0.272 0.363 0.833 0.667 CB 0.876 Z: 6 2.071 1.339 0.469 0.303 0.600 0.400 CB 0.977 Z: 10 4.085 1.180 0.390 0.540 0.778 0.333 N 1.027 Z: 7 5.906 1.754 0.357 0.408 1.000 1.000 N 1.116 Z: 10 3.391 1.477 0.409 0.342 0.889 0.444 CB 0.726 Z: 6 2.857 1.415 0.314 0.413 0.800 0.600 CB 0.940 Z: 8 2.088 1.336 0.304 0.200 0.571 0.286 CB 1.132 Z: 6 6.516 2.110 0.824 0.498 0.800 0.600 CB 0.948 Z: 7 4.254 1.405 0.503 0.403 1.000 0.667 CB 0.910 Z: 8 3.071 1.655 0.446 0.579 0.714 0.429 CB 0.629 7 residues pruned to eliminate duplicates Z: 9 5.750 1.528 0.370 0.505 0.875 0.625 O 1.103 10 residues pruned to eliminate duplicates Z: 12 3.180 1.471 0.541 0.329 0.636 0.273 CB 0.802 Z: 14 3.434 1.494 0.366 0.220 0.615 0.308 N 1.054 Z: 9 2.094 1.469 0.623 0.252 0.500 0.375 CB 0.826 7 1.295 1.410 0.317 0.245 0.667 0.333 CB 0.573 ? Z: 10 2.877 1.300 0.714 0.205 0.556 0.333 N 1.098 Z: 7 4.540 1.710 0.359 0.354 0.667 0.667 CB 1.402 Z: 6 4.160 1.507 -0.093 0.699 1.000 0.800 O 1.135 Z: 11 4.078 1.469 0.298 0.378 0.800 0.400 N 0.964 8 1.793 1.629 0.021 0.287 0.571 0.429 CB 0.906 ? Z: 12 12.860 1.742 0.465 0.774 1.000 0.727 CB 1.193 12 residues pruned to eliminate duplicates 7 1.752 1.487 0.235 0.225 0.500 0.333 CB 1.074 ? Using tripeptides from previous cycle as seeds Z: 8 2.578 1.323 0.414 0.194 0.714 0.143 N 1.050 Z: 7 6.452 1.621 0.306 0.423 1.000 0.667 CB 1.348 8 residues pruned to eliminate duplicates Z: 6 5.451 1.452 0.903 0.458 0.800 0.800 O 1.150 6 residues pruned to eliminate duplicates Z: 10 4.269 1.701 0.369 0.137 0.667 0.444 O 1.440 9 residues pruned to eliminate duplicates Z: 7 9.582 1.849 0.656 0.792 0.833 0.833 CB 1.187 7 residues pruned to eliminate duplicates Z: 15 5.493 1.604 0.642 0.305 0.786 0.429 CB 0.881 15 residues pruned to eliminate duplicates Z: 8 5.062 1.908 0.128 0.508 0.857 0.571 CB 1.028 8 residues pruned to eliminate duplicates Z: 10 3.741 1.764 0.278 0.395 0.667 0.333 CB 0.927 8 residues pruned to eliminate duplicates Z: 6 10.357 2.020 0.267 0.824 1.000 0.800 CB 1.367 6 residues pruned to eliminate duplicates Z: 6 10.100 1.756 0.607 0.787 1.000 0.800 CB 1.245 Z: 9 13.008 1.891 0.522 0.706 0.875 0.750 CB 1.515 19 residues pruned to eliminate duplicates Z: 8 14.157 1.926 0.689 0.760 0.857 0.714 O 1.523 8 residues pruned to eliminate duplicates Z: 9 19.023 1.852 0.749 0.875 1.000 1.000 CB 1.510 9 residues pruned to eliminate duplicates Z: 9 13.490 1.686 0.884 0.756 0.875 0.875 N 1.367 9 residues pruned to eliminate duplicates Z: 8 17.952 1.874 1.192 0.743 0.857 0.714 N 1.551 8 residues pruned to eliminate duplicates Z: 8 14.109 1.893 0.879 0.689 0.857 0.571 N 1.471 8 residues pruned to eliminate duplicates Z: 6 2.942 1.772 0.473 0.370 0.400 0.400 O 1.448 Z: 9 9.314 1.463 0.621 0.734 0.875 0.875 O 1.286 6 residues pruned to eliminate duplicates Z: 8 5.154 1.450 0.172 0.673 0.857 0.571 N 1.139 8 residues pruned to eliminate duplicates Z: 12 9.236 1.925 -0.047 0.549 1.000 0.727 CB 1.448 23 residues pruned to eliminate duplicates Z: 8 4.641 1.603 0.290 0.548 0.714 0.429 O 1.133 6 residues pruned to eliminate duplicates Z: 7 6.962 1.583 0.665 0.818 1.000 0.667 CB 0.818 8 residues pruned to eliminate duplicates Z: 6 12.411 1.793 0.682 0.804 1.000 0.800 CB 1.411 7 residues pruned to eliminate duplicates Z: 6 2.850 1.824 0.531 0.239 0.800 0.200 CB 0.772 Z: 6 2.393 1.472 -0.155 0.415 0.800 0.600 CB 1.175 Z: 6 4.611 1.352 0.497 0.467 1.000 1.000 N 1.053 Z: 6 2.139 1.425 0.448 0.198 0.600 0.600 O 1.107 6 residues pruned to eliminate duplicates Z: 8 5.345 1.482 0.723 0.624 0.571 0.571 O 1.231 7 residues pruned to eliminate duplicates Z: 6 8.205 1.749 0.543 0.850 0.800 0.600 CB 1.259 5 residues pruned to eliminate duplicates Z: 8 10.324 1.578 0.609 0.849 1.000 0.857 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 10.068 1.504 0.649 0.850 1.000 0.714 N 1.137 7 residues pruned to eliminate duplicates Z: 7 9.038 1.552 0.818 0.810 1.000 1.000 CB 0.998 7 residues pruned to eliminate duplicates Z: 7 4.887 1.471 0.418 0.772 0.833 0.500 N 0.903 9 residues pruned to eliminate duplicates Z: 12 11.671 1.740 0.363 0.778 0.909 0.455 N 1.277 12 residues pruned to eliminate duplicates Z: 10 7.800 1.595 0.514 0.570 0.889 0.556 O 1.132 11 residues pruned to eliminate duplicates Z: 11 9.018 1.758 0.288 0.724 0.800 0.700 O 1.287 12 residues pruned to eliminate duplicates Z: 11 17.003 1.899 0.323 0.837 1.000 0.800 O 1.600 15 residues pruned to eliminate duplicates Z: 13 9.837 1.673 0.218 0.694 0.917 0.667 O 1.274 13 residues pruned to eliminate duplicates Z: 7 2.495 1.621 0.319 0.390 0.500 0.333 CB 1.070 Z: 7 9.621 1.540 0.806 0.820 1.000 0.833 CB 1.070 7 residues pruned to eliminate duplicates Z: 7 9.115 1.531 0.897 0.811 1.000 0.667 CB 0.977 7 residues pruned to eliminate duplicates Z: 9 6.550 1.620 0.458 0.366 0.875 0.375 O 1.294 Z: 7 5.364 1.484 0.500 0.437 1.000 0.500 CB 1.050 6 residues pruned to eliminate duplicates Z: 7 4.691 1.404 0.605 0.434 1.000 0.833 N 0.909 Z: 7 8.383 1.748 0.521 0.489 1.000 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 7 5.104 1.744 0.034 0.699 1.000 0.500 CB 0.963 Z: 7 7.767 1.551 0.593 0.780 1.000 0.333 CB 1.003 7 residues pruned to eliminate duplicates Z: 7 3.922 1.850 0.337 0.612 0.667 0.500 CB 0.874 5 residues pruned to eliminate duplicates Z: 6 5.304 1.933 0.300 0.788 1.000 0.600 CB 0.733 13 residues pruned to eliminate duplicates Z: 7 9.216 1.982 0.335 0.788 1.000 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 9.141 1.698 0.759 0.788 1.000 0.833 CB 0.970 6 residues pruned to eliminate duplicates Z: 7 9.634 1.771 0.465 0.845 1.000 0.833 CB 1.127 7 residues pruned to eliminate duplicates Z: 6 2.996 1.744 0.415 0.366 0.600 0.400 N 1.045 Z: 9 8.199 1.746 0.423 0.678 0.875 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 9 6.726 1.854 0.201 0.554 0.875 0.750 CB 1.158 9 residues pruned to eliminate duplicates Z: 9 8.343 1.793 0.524 0.793 1.000 0.625 CB 0.835 9 residues pruned to eliminate duplicates Z: 7 15.114 1.973 0.602 0.825 1.000 0.833 CB 1.474 9 residues pruned to eliminate duplicates Z: 7 7.590 1.778 0.623 0.718 0.833 0.833 CB 1.059 7 residues pruned to eliminate duplicates Z: 16 11.189 1.826 0.407 0.420 0.933 0.200 N 1.309 18 residues pruned to eliminate duplicates Z: 8 13.345 1.924 0.822 0.616 0.857 0.286 N 1.504 8 residues pruned to eliminate duplicates Z: 10 7.962 1.864 0.446 0.272 0.778 0.222 CB 1.640 10 residues pruned to eliminate duplicates Z: 14 11.006 1.869 0.448 0.444 0.769 0.538 N 1.553 13 residues pruned to eliminate duplicates Z: 8 11.018 1.931 0.166 0.834 0.857 0.857 CB 1.617 8 residues pruned to eliminate duplicates Z: 8 5.404 1.936 0.151 0.668 0.571 0.286 O 1.373 8 residues pruned to eliminate duplicates Z: 9 9.685 1.736 0.641 0.653 0.875 0.625 N 1.192 Z: 10 16.209 1.796 0.461 0.855 1.000 0.556 CB 1.521 17 residues pruned to eliminate duplicates Z: 11 12.872 1.669 0.563 0.835 0.900 0.800 N 1.299 11 residues pruned to eliminate duplicates Z: 12 3.548 1.708 -0.078 0.222 0.818 0.273 O 1.149 12 residues pruned to eliminate duplicates Z: 6 2.100 1.731 -0.195 0.407 0.600 0.400 N 1.238 6 residues pruned to eliminate duplicates 6 1.681 1.768 -0.251 0.247 0.800 0.200 CB 0.950 ? Z: 15 7.701 1.733 0.286 0.351 0.786 0.286 CB 1.382 Z: 7 4.128 1.386 0.666 0.479 0.833 0.333 CB 0.895 7 residues pruned to eliminate duplicates Z: 9 5.775 1.778 0.200 0.380 0.750 0.375 O 1.449 9 residues pruned to eliminate duplicates Z: 13 3.651 1.561 0.726 0.116 0.583 0.083 CB 1.088 13 residues pruned to eliminate duplicates Z: 10 5.065 1.784 0.325 0.232 0.667 0.333 CB 1.465 18 residues pruned to eliminate duplicates Z: 7 3.945 1.789 0.229 0.446 0.667 0.000 CB 1.161 Z: 7 3.943 1.768 0.227 0.455 0.667 0.333 O 1.165 Z: 7 5.160 1.851 0.111 0.497 0.667 0.333 CB 1.541 19 residues pruned to eliminate duplicates Z: 6 9.104 1.905 0.326 0.758 1.000 0.600 CB 1.281 Z: 8 10.082 1.978 0.908 0.701 0.571 0.429 CB 1.471 5 residues pruned to eliminate duplicates Z: 10 7.518 1.858 0.492 0.782 0.889 0.667 CB 0.793 10 residues pruned to eliminate duplicates Z: 8 5.864 1.915 0.985 0.651 0.571 0.429 CB 0.886 8 residues pruned to eliminate duplicates Z: 13 5.012 1.730 0.354 0.277 0.667 0.417 N 1.193 Z: 17 11.285 1.687 0.654 0.837 0.938 0.750 CB 0.807 36 residues pruned to eliminate duplicates Z: 12 12.930 1.863 0.720 0.858 1.000 0.818 CB 0.896 18 residues pruned to eliminate duplicates Z: 18 15.230 1.641 0.574 0.865 1.000 0.824 CB 1.047 18 residues pruned to eliminate duplicates Z: 10 6.435 1.843 0.485 0.504 0.889 0.444 CB 0.878 10 residues pruned to eliminate duplicates Z: 10 4.344 1.881 0.376 0.559 0.889 0.556 CB 0.594 10 residues pruned to eliminate duplicates Z: 10 3.940 1.708 0.318 0.417 0.778 0.556 CB 0.819 10 residues pruned to eliminate duplicates Z: 13 5.014 1.812 0.369 0.488 0.583 0.500 CB 1.012 13 residues pruned to eliminate duplicates Z: 9 4.751 1.801 0.641 0.525 0.750 0.500 CB 0.739 9 residues pruned to eliminate duplicates Z: 12 5.763 1.729 0.476 0.577 0.727 0.636 CB 0.869 12 residues pruned to eliminate duplicates Z: 12 7.346 1.756 0.553 0.721 0.909 0.455 CB 0.732 14 residues pruned to eliminate duplicates Z: 12 18.095 1.844 0.531 0.813 1.000 0.636 N 1.471 12 residues pruned to eliminate duplicates Z: 14 13.667 1.617 0.521 0.793 0.923 0.692 N 1.291 12 residues pruned to eliminate duplicates Z: 12 16.952 1.833 0.521 0.773 1.000 0.545 O 1.440 13 residues pruned to eliminate duplicates Z: 11 17.465 1.911 0.448 0.824 1.000 0.800 O 1.507 12 residues pruned to eliminate duplicates Z: 10 10.802 1.837 0.238 0.831 0.889 0.778 O 1.338 10 residues pruned to eliminate duplicates Z: 11 14.297 1.900 0.308 0.817 1.000 0.900 O 1.382 11 residues pruned to eliminate duplicates Z: 10 12.123 1.861 0.664 0.650 0.889 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 8 9.469 1.864 0.680 0.574 0.714 0.286 N 1.490 8 residues pruned to eliminate duplicates Z: 8 13.722 1.884 0.720 0.770 1.000 0.429 N 1.260 8 residues pruned to eliminate duplicates Z: 13 11.486 1.779 0.704 0.549 0.833 0.500 N 1.251 13 residues pruned to eliminate duplicates Z: 13 9.026 1.919 0.334 0.252 1.000 0.500 CB 1.354 29 residues pruned to eliminate duplicates Z: 11 5.513 1.991 0.045 0.211 0.800 0.600 CB 1.474 11 residues pruned to eliminate duplicates Z: 10 3.849 2.085 -0.014 0.145 0.667 0.444 CB 1.451 10 residues pruned to eliminate duplicates Z: 10 7.011 2.013 0.230 0.354 0.889 0.556 CB 1.243 10 residues pruned to eliminate duplicates Z: 13 6.555 1.986 0.048 0.404 0.750 0.417 CB 1.342 13 residues pruned to eliminate duplicates Z: 11 8.384 2.074 -0.041 0.413 0.900 0.500 CB 1.622 10 residues pruned to eliminate duplicates Z: 6 6.402 1.471 0.687 0.491 1.000 1.000 CB 1.164 6 residues pruned to eliminate duplicates Z: 13 9.995 1.895 0.312 0.357 0.917 0.417 CB 1.478 12 residues pruned to eliminate duplicates Z: 7 2.354 1.187 0.957 0.358 0.833 0.333 N 0.579 6 residues pruned to eliminate duplicates Z: 9 9.267 1.797 0.526 0.670 0.750 0.375 CB 1.362 9 residues pruned to eliminate duplicates Z: 16 8.866 1.709 0.332 0.542 0.867 0.333 CB 1.114 14 residues pruned to eliminate duplicates Z: 8 10.458 1.782 0.463 0.893 1.000 0.714 CB 1.088 8 residues pruned to eliminate duplicates Z: 9 9.959 1.793 0.576 0.656 0.875 0.375 CB 1.232 Z: 10 9.288 1.709 0.316 0.732 0.889 0.444 CB 1.257 9 residues pruned to eliminate duplicates Z: 12 8.694 1.763 0.566 0.400 0.818 0.273 CB 1.289 21 residues pruned to eliminate duplicates Z: 6 5.662 1.783 0.165 0.676 1.000 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 10 5.113 1.658 0.354 0.559 0.667 0.556 CB 1.075 10 residues pruned to eliminate duplicates Z: 8 4.270 1.569 0.140 0.462 0.714 0.571 CB 1.314 Z: 7 7.221 1.557 0.507 0.711 1.000 0.500 CB 1.038 8 residues pruned to eliminate duplicates Z: 7 10.608 1.919 0.332 0.673 1.000 0.500 N 1.444 Z: 7 10.769 1.897 0.259 0.869 1.000 1.000 CB 1.345 6 residues pruned to eliminate duplicates Z: 7 7.707 1.881 0.467 0.740 0.833 0.833 CB 1.104 13 residues pruned to eliminate duplicates Z: 7 8.077 1.872 0.685 0.584 0.833 0.667 CB 1.158 7 residues pruned to eliminate duplicates Z: 8 7.348 1.870 0.945 0.502 0.714 0.429 CB 1.067 8 residues pruned to eliminate duplicates Z: 9 7.771 1.766 0.938 0.416 0.750 0.500 N 1.169 11 residues pruned to eliminate duplicates Z: 12 15.152 2.055 0.165 0.811 0.909 0.455 CB 1.601 23 residues pruned to eliminate duplicates Z: 11 13.823 2.115 0.305 0.794 0.800 0.600 CB 1.530 11 residues pruned to eliminate duplicates Z: 8 9.211 2.155 0.084 0.751 0.714 0.143 CB 1.669 8 residues pruned to eliminate duplicates Z: 11 9.260 2.116 0.159 0.684 0.600 0.400 CB 1.680 14 residues pruned to eliminate duplicates Z: 11 8.970 2.022 -0.017 0.646 0.800 0.700 CB 1.557 11 residues pruned to eliminate duplicates Z: 11 9.753 2.087 0.275 0.578 0.700 0.500 CB 1.537 10 residues pruned to eliminate duplicates Z: 11 9.891 2.059 0.284 0.524 0.700 0.500 CB 1.651 11 residues pruned to eliminate duplicates Z: 18 9.371 1.810 0.195 0.403 0.824 0.294 N 1.414 18 residues pruned to eliminate duplicates Z: 14 15.320 1.948 0.346 0.605 1.000 0.308 CB 1.466 20 residues pruned to eliminate duplicates Z: 13 13.716 1.964 0.446 0.738 0.750 0.417 CB 1.502 13 residues pruned to eliminate duplicates Z: 12 6.837 1.806 0.234 0.495 0.727 0.182 N 1.278 12 residues pruned to eliminate duplicates Z: 8 7.773 1.461 0.420 0.691 1.000 0.143 N 1.188 Z: 10 6.056 1.291 0.314 0.809 1.000 0.556 O 0.908 8 residues pruned to eliminate duplicates Z: 9 7.365 1.344 0.498 0.740 1.000 0.750 O 1.043 10 residues pruned to eliminate duplicates Z: 8 7.053 1.596 0.286 0.699 0.857 0.429 N 1.264 6 residues pruned to eliminate duplicates Z: 7 8.554 1.755 0.380 0.574 1.000 0.500 CB 1.343 7 residues pruned to eliminate duplicates Z: 6 9.173 1.965 0.369 0.456 1.000 0.600 O 1.595 5 residues pruned to eliminate duplicates Z: 6 4.969 1.559 1.123 0.339 0.800 0.400 O 1.001 6 residues pruned to eliminate duplicates 291 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 7 F: 8 G: 7 H: 7 I: 7 J: 9 K: 6 L: 9 M: 9 N: 6 O: 6 P: 9 Q: 7 R: 6 S: 11 T: 7 U: 19 V: 17 W: 19 X: 12 Y: 14 Z: 16 Z: 7 Z: 8 Z: 12 Z: 21 CC for partial structure against native data = 17.08 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.432, Connect. = 0.570 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.585 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.631 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.641 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.649 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.660 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.565, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2526 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 628 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.851 2.102 -0.009 0.634 0.600 0.400 CB 1.214 B: 6 4.077 1.721 0.731 0.294 0.600 0.600 CB 1.285 C: 7 13.840 1.925 0.823 0.748 1.000 0.667 CB 1.290 D: 13 12.057 1.849 0.308 0.854 0.750 0.667 N 1.418 E: 7 2.922 1.696 0.068 0.754 1.000 0.500 CB 0.525 F: 12 7.461 1.641 0.301 0.643 0.818 0.455 CB 1.126 G: 7 3.608 1.868 0.126 0.832 0.833 0.667 CB 0.631 H: 7 6.979 1.874 0.477 0.331 0.833 0.500 CB 1.487 I: 7 4.510 1.422 0.589 0.543 0.833 0.500 CB 0.938 J: 6 3.644 1.663 -0.132 0.806 1.000 0.800 CB 0.865 K: 10 8.534 1.958 0.250 0.326 0.889 0.556 CB 1.582 L: 9 5.444 1.666 0.493 0.667 0.750 0.625 CB 0.884 M: 8 4.381 1.455 0.142 0.567 0.857 0.429 N 1.089 N: 12 7.484 1.822 0.152 0.619 0.818 0.545 CB 1.174 12 residues pruned to eliminate duplicates 6 1.433 1.537 0.379 0.291 0.600 0.400 CB 0.638 ? O: 6 3.153 1.846 0.192 0.454 0.600 0.400 CB 1.120 6 residues pruned to eliminate duplicates 6 1.521 1.600 0.613 0.494 0.400 0.400 CB 0.663 ? P: 10 9.607 1.850 0.401 0.526 0.889 0.444 N 1.355 Q: 9 6.971 1.951 0.182 0.395 0.875 0.375 CB 1.365 9 residues pruned to eliminate duplicates R: 8 5.321 1.727 0.494 0.796 0.857 0.714 CB 0.702 S: 6 3.881 1.646 0.900 0.284 0.800 0.400 N 0.885 T: 7 5.950 1.369 0.331 0.791 1.000 0.667 N 1.033 U: 6 11.686 1.899 0.710 0.844 0.800 0.600 CB 1.497 V: 9 7.343 1.949 0.481 0.402 0.750 0.500 N 1.329 W: 6 4.011 1.781 0.453 0.775 0.800 0.800 CB 0.679 6 residues pruned to eliminate duplicates X: 6 8.937 1.624 0.811 0.768 1.000 0.800 CB 1.072 Y: 9 6.719 1.758 0.617 0.443 0.750 0.375 CB 1.182 6 1.660 1.820 0.818 0.100 0.400 0.200 CB 0.935 ? Z: 9 6.358 1.464 0.595 0.337 1.000 0.500 O 1.150 Z: 10 10.720 2.033 0.258 0.637 0.778 0.556 CB 1.579 14 residues pruned to eliminate duplicates Z: 14 6.509 1.547 0.831 0.292 0.692 0.308 N 1.162 Z: 8 8.233 1.518 0.618 0.867 1.000 0.857 CB 0.926 Z: 9 6.281 1.602 0.635 0.357 0.875 0.625 CB 1.131 Z: 7 4.863 1.618 0.103 0.666 0.833 0.833 O 1.146 Z: 8 5.174 1.815 0.466 0.210 0.857 0.429 CB 1.207 Z: 11 13.293 1.734 0.549 0.872 0.900 0.800 O 1.268 Z: 7 3.415 1.508 0.980 0.248 0.667 0.333 CB 0.936 Z: 6 6.700 1.517 0.971 0.577 0.800 0.600 CB 1.163 Z: 9 5.847 1.762 0.564 0.341 0.625 0.375 CB 1.428 Z: 9 4.890 1.943 0.132 0.210 0.750 0.625 N 1.476 15 residues pruned to eliminate duplicates Z: 8 3.375 1.294 0.367 0.546 0.857 0.857 O 0.805 7 residues pruned to eliminate duplicates Z: 7 3.748 1.516 0.872 0.324 0.500 0.500 N 1.308 Z: 8 4.316 1.685 0.695 0.295 0.571 0.429 N 1.256 Z: 12 10.415 1.687 0.439 0.689 0.909 0.727 N 1.196 10 residues pruned to eliminate duplicates Z: 8 2.509 1.390 0.461 0.211 0.714 0.429 CB 0.919 Z: 6 6.465 1.643 0.697 0.648 0.800 0.800 CB 1.129 6 residues pruned to eliminate duplicates Z: 6 5.932 2.042 0.266 0.453 0.800 0.800 N 1.346 Z: 7 3.927 1.594 0.900 0.819 0.833 0.833 CB 0.482 Z: 7 3.300 1.379 0.361 0.246 0.833 0.500 CB 1.154 Z: 8 5.164 1.551 0.088 0.404 1.000 0.429 O 1.278 Z: 6 4.076 1.668 0.313 0.499 0.800 0.400 CB 1.041 Z: 12 7.084 1.715 0.439 0.760 0.636 0.455 CB 1.079 Z: 7 6.341 1.697 0.672 0.762 1.000 0.667 CB 0.723 6 1.875 1.611 0.311 0.473 0.600 0.600 CB 0.680 ? Z: 11 11.491 1.523 0.725 0.866 1.000 0.800 N 1.013 11 residues pruned to eliminate duplicates Z: 6 5.110 1.809 0.049 0.713 1.000 0.600 CB 0.992 6 residues pruned to eliminate duplicates 9 1.803 1.541 0.363 0.062 0.500 0.250 CB 1.079 ? Z: 6 3.788 1.636 0.785 0.822 0.800 0.600 CB 0.548 7 residues pruned to eliminate duplicates Z: 8 4.474 1.668 0.752 0.291 0.571 0.571 CB 1.280 Z: 9 3.325 1.666 0.141 0.363 0.875 0.375 CB 0.819 6 1.858 1.527 0.324 0.769 1.000 0.400 CB 0.324 ? Z: 6 4.103 1.593 0.536 0.457 0.600 0.400 CB 1.307 Z: 6 6.398 1.700 0.972 0.287 0.800 0.600 O 1.356 Z: 6 2.615 1.474 0.242 0.419 0.800 0.400 CB 0.869 Z: 8 4.069 1.771 0.319 0.214 0.714 0.714 CB 1.291 Z: 7 6.911 1.899 0.487 0.749 1.000 0.667 CB 0.800 Z: 7 6.982 1.476 0.368 0.726 1.000 0.333 CB 1.151 Z: 7 5.142 1.539 0.476 0.313 1.000 0.333 N 1.137 7 residues pruned to eliminate duplicates Z: 6 3.329 1.446 0.238 0.497 1.000 0.800 CB 0.834 6 residues pruned to eliminate duplicates Z: 7 4.000 1.353 0.567 0.546 0.667 0.333 O 1.106 Z: 7 3.871 1.359 0.568 0.550 1.000 0.833 CB 0.707 7 residues pruned to eliminate duplicates Z: 6 5.831 1.256 0.737 0.652 1.000 0.600 C 1.037 Z: 7 3.442 1.472 0.679 0.246 0.833 0.333 CB 0.915 Z: 7 5.424 1.626 0.111 0.749 0.833 0.667 CB 1.178 Z: 7 3.838 1.385 0.484 0.414 0.667 0.500 N 1.251 Z: 7 11.090 1.690 0.443 0.882 1.000 1.000 N 1.343 6 residues pruned to eliminate duplicates Z: 7 6.223 1.408 0.821 0.576 1.000 0.833 CB 0.921 15 residues pruned to eliminate duplicates Z: 11 4.706 1.418 0.454 0.698 0.900 0.700 CB 0.669 7 residues pruned to eliminate duplicates 11 1.870 1.125 0.751 0.171 0.600 0.300 N 0.745 ? Z: 10 4.960 1.630 0.176 0.376 0.667 0.444 CB 1.476 Z: 11 3.056 1.544 0.284 0.336 0.700 0.300 N 0.832 Z: 7 2.845 2.168 -0.121 0.259 0.500 0.333 CB 1.606 7 residues pruned to eliminate duplicates Z: 6 2.738 1.363 0.463 0.461 0.800 0.600 CB 0.799 Z: 8 2.900 1.587 0.276 0.262 0.571 0.286 CB 1.243 Z: 7 4.459 1.493 0.549 0.325 0.833 0.500 CB 1.145 7 residues pruned to eliminate duplicates Z: 7 2.929 1.611 0.440 0.657 1.000 0.500 CB 0.445 6 1.568 1.395 0.016 0.297 0.800 0.400 CB 0.775 ? Z: 11 6.008 1.772 0.212 0.389 0.900 0.500 CB 1.106 18 residues pruned to eliminate duplicates Z: 7 5.876 1.563 0.749 0.663 0.667 0.500 O 1.132 Z: 11 15.935 1.766 0.783 0.839 1.000 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 7 4.991 1.789 0.273 0.245 0.833 0.333 CB 1.442 Z: 7 3.122 1.582 -0.039 0.362 0.833 0.667 N 1.167 Z: 7 3.216 1.451 0.575 0.552 0.833 0.333 CB 0.655 Z: 10 6.349 1.537 1.070 0.577 0.778 0.444 CB 0.794 Z: 6 2.407 1.426 0.152 0.435 0.800 0.400 CB 0.875 6 1.629 1.556 0.829 0.318 0.600 0.600 CB 0.522 ? Z: 6 2.931 1.407 0.792 0.290 0.600 0.400 N 1.097 Z: 6 2.102 1.610 -0.195 0.481 0.800 0.400 O 0.925 Z: 6 2.375 1.344 0.411 0.299 0.600 0.600 O 1.169 Z: 14 4.018 1.678 0.137 0.283 0.846 0.308 CB 0.882 Z: 7 2.182 1.161 0.364 0.468 1.000 0.667 CB 0.581 Z: 7 2.724 1.503 0.197 0.366 0.833 0.833 CB 0.856 Z: 9 7.551 1.901 0.126 0.425 0.875 0.500 N 1.541 9 residues pruned to eliminate duplicates Z: 12 6.601 1.817 0.292 0.426 0.727 0.545 N 1.259 12 residues pruned to eliminate duplicates Z: 6 2.453 1.289 0.655 0.449 0.600 0.600 O 0.902 6 1.781 1.399 -0.078 0.426 0.800 0.400 CB 0.833 ? Z: 7 2.259 1.608 0.325 0.274 0.500 0.333 CB 1.118 Z: 8 3.999 1.426 0.574 0.398 0.714 0.571 CB 1.050 Z: 13 4.832 1.382 0.296 0.420 0.833 0.667 CB 1.016 Z: 9 3.518 1.784 0.309 0.571 0.625 0.500 CB 0.796 8 residues pruned to eliminate duplicates Z: 6 3.105 1.230 0.368 0.346 1.000 0.600 CB 0.976 Z: 7 4.330 1.460 0.693 0.182 0.833 0.333 CB 1.258 Z: 8 3.515 1.286 0.497 0.561 0.714 0.571 N 0.911 6 residues pruned to eliminate duplicates Z: 8 2.241 1.394 -0.116 0.224 0.857 0.143 N 1.107 Z: 6 4.224 1.641 0.320 0.308 1.000 0.400 N 1.080 7 1.739 1.501 0.637 0.083 0.500 0.167 CB 0.991 ? 9 1.320 1.462 0.209 0.248 0.625 0.375 CB 0.565 ? Z: 6 3.372 1.327 0.184 0.609 0.800 0.400 N 1.081 Z: 6 7.393 1.527 0.490 0.747 1.000 0.400 N 1.166 Z: 9 6.630 1.655 0.553 0.673 0.750 0.375 CB 1.037 Z: 7 4.513 1.550 0.479 0.378 0.667 0.333 CB 1.373 Z: 11 11.313 1.750 0.441 0.798 0.900 0.600 O 1.215 Z: 12 2.823 1.381 0.535 0.161 0.727 0.455 N 0.836 Z: 6 4.281 1.485 0.506 0.453 0.800 0.600 O 1.122 Z: 8 7.680 1.630 0.839 0.735 0.857 0.571 CB 0.915 Z: 7 2.744 1.237 0.935 0.266 0.833 0.500 N 0.733 Z: 11 5.015 1.649 0.228 0.486 0.800 0.400 CB 0.993 6 residues pruned to eliminate duplicates Z: 6 3.701 1.547 0.024 0.441 1.000 0.600 N 1.110 Z: 6 3.897 1.011 1.075 0.802 1.000 0.800 N 0.638 8 1.518 1.037 0.276 0.249 0.714 0.571 O 0.810 ? Z: 9 4.031 1.518 0.906 0.387 0.625 0.375 CB 0.889 Z: 9 2.250 1.623 0.288 0.338 0.500 0.250 CB 0.908 Z: 11 4.223 1.481 0.162 0.382 0.700 0.300 CB 1.257 Z: 10 3.997 1.308 0.286 0.407 0.778 0.333 CB 1.122 Z: 11 4.581 1.541 0.196 0.344 0.800 0.500 CB 1.163 Z: 8 2.994 1.212 0.579 0.545 0.857 0.429 CB 0.661 Z: 6 2.204 1.362 0.569 0.100 0.600 0.400 O 1.282 Z: 7 6.718 1.846 0.346 0.641 0.667 0.500 CB 1.451 7 residues pruned to eliminate duplicates Z: 9 3.350 1.598 0.663 0.187 0.500 0.375 CB 1.298 6 1.252 1.183 0.628 0.294 0.600 0.600 N 0.610 ? Z: 6 3.041 1.741 0.153 0.640 0.800 0.600 CB 0.743 Z: 9 4.094 1.460 0.504 0.243 0.750 0.500 O 1.184 8 residues pruned to eliminate duplicates Z: 7 2.890 1.418 0.610 0.345 0.500 0.333 N 1.222 Z: 6 2.482 1.429 0.109 0.293 0.800 0.400 N 1.105 8 1.820 1.362 0.098 0.247 0.571 0.286 CB 1.077 ? Z: 6 4.207 1.406 0.542 0.493 0.800 0.400 CA 1.092 Z: 7 2.711 1.393 0.011 0.872 1.000 1.000 CB 0.573 Z: 11 4.994 1.887 0.191 0.406 0.600 0.300 CB 1.293 Z: 7 5.219 1.515 0.528 0.773 1.000 0.833 N 0.723 Z: 6 9.312 1.746 0.587 0.581 1.000 1.000 CB 1.391 Z: 9 5.566 1.812 0.182 0.390 0.875 0.500 CB 1.180 6 1.934 1.256 1.143 0.467 0.600 0.400 CB 0.554 ? Z: 8 5.277 1.543 0.600 0.380 0.714 0.286 CB 1.286 Z: 8 4.051 1.493 0.282 0.418 0.857 0.571 O 1.016 Z: 12 7.417 1.755 0.187 0.477 0.727 0.273 CB 1.510 12 residues pruned to eliminate duplicates Z: 7 6.226 1.542 0.662 0.525 0.833 0.500 N 1.161 Z: 6 5.931 1.685 0.642 0.694 0.800 0.400 CB 1.003 Z: 8 5.863 1.821 0.356 0.338 0.857 0.143 CB 1.250 Z: 11 3.974 1.514 0.651 0.285 0.700 0.200 CB 0.915 Z: 7 3.985 1.655 0.459 0.603 0.833 0.500 CB 0.733 Z: 8 7.109 1.579 0.576 0.497 0.857 0.571 O 1.265 Z: 8 7.631 1.621 0.732 0.794 0.857 0.429 CB 0.926 8 residues pruned to eliminate duplicates Z: 6 2.573 1.033 1.453 0.463 0.600 0.400 O 0.786 Z: 7 5.349 1.691 0.283 0.484 0.833 0.667 CB 1.227 Z: 13 7.390 1.937 0.060 0.353 0.833 0.583 CB 1.461 27 residues pruned to eliminate duplicates Z: 16 4.304 1.712 0.211 0.209 0.667 0.267 CB 1.134 Z: 12 3.284 1.401 0.522 0.261 0.636 0.364 CB 0.959 Z: 19 5.509 1.463 0.338 0.293 0.889 0.278 CB 0.941 19 residues pruned to eliminate duplicates Z: 12 4.965 1.680 0.279 0.238 0.818 0.545 CB 1.152 12 residues pruned to eliminate duplicates Z: 8 2.631 1.363 0.402 0.440 0.857 0.286 CB 0.646 Z: 6 2.961 1.434 0.530 0.270 0.800 0.400 N 0.980 Z: 7 4.278 1.617 0.046 0.273 1.000 0.333 CB 1.336 Using tripeptides from previous cycle as seeds Z: 6 3.969 1.448 0.397 0.242 1.000 0.600 O 1.183 Z: 6 2.096 1.457 0.216 0.322 0.800 0.400 CB 0.805 Z: 6 6.872 1.651 0.329 0.729 1.000 0.400 N 1.139 Z: 6 2.249 1.617 0.450 0.100 0.600 0.200 CB 1.191 Z: 9 5.487 1.681 0.465 0.586 0.875 0.500 CB 0.829 Z: 9 7.246 1.902 0.653 0.661 0.875 0.625 CB 0.802 8 residues pruned to eliminate duplicates Z: 9 9.549 1.924 0.597 0.678 1.000 0.750 CB 0.933 10 residues pruned to eliminate duplicates Z: 6 6.572 1.859 0.387 0.809 0.800 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 7 3.969 1.687 0.419 0.731 0.833 0.833 CB 0.660 7 residues pruned to eliminate duplicates Z: 7 6.815 1.694 0.417 0.561 1.000 0.333 CB 1.092 4 residues pruned to eliminate duplicates Z: 8 7.027 1.383 0.353 0.845 1.000 0.857 CB 1.056 10 residues pruned to eliminate duplicates Z: 7 6.188 1.342 0.397 0.830 1.000 0.833 CB 1.013 6 residues pruned to eliminate duplicates 6 1.286 1.430 -0.009 0.455 0.800 0.800 CB 0.532 ? Z: 8 14.480 1.733 0.694 0.864 1.000 0.714 CB 1.368 15 residues pruned to eliminate duplicates Z: 7 13.733 1.862 0.717 0.782 1.000 0.667 O 1.368 8 residues pruned to eliminate duplicates Z: 8 13.519 1.739 0.590 0.897 1.000 1.000 N 1.323 7 residues pruned to eliminate duplicates Z: 7 14.291 1.826 0.813 0.820 1.000 0.667 CB 1.335 7 residues pruned to eliminate duplicates Z: 10 6.237 1.603 0.852 0.394 0.667 0.333 N 1.175 10 residues pruned to eliminate duplicates Z: 8 7.599 1.729 0.815 0.575 0.857 0.571 N 0.993 8 residues pruned to eliminate duplicates Z: 8 10.572 1.533 0.881 0.634 1.000 0.571 O 1.222 Z: 7 8.721 1.569 0.592 0.789 0.833 0.833 O 1.327 6 residues pruned to eliminate duplicates Z: 7 6.496 1.585 0.548 0.658 0.833 0.667 N 1.120 6 residues pruned to eliminate duplicates Z: 9 6.313 1.464 0.356 0.639 0.750 0.750 O 1.316 9 residues pruned to eliminate duplicates Z: 10 2.658 1.544 0.431 0.218 0.556 0.222 CB 1.005 6 1.718 1.465 0.314 0.306 0.400 0.200 CB 1.238 ? Z: 7 3.861 1.326 0.241 0.859 1.000 0.500 CB 0.704 11 residues pruned to eliminate duplicates Z: 7 6.474 1.689 0.390 0.734 1.000 0.667 CB 0.912 7 residues pruned to eliminate duplicates Z: 8 4.532 1.795 0.232 0.340 0.714 0.429 CB 1.291 8 residues pruned to eliminate duplicates Z: 6 6.932 1.768 0.506 0.552 0.800 0.400 CB 1.384 6 residues pruned to eliminate duplicates Z: 7 4.149 1.684 0.013 0.428 0.833 0.167 CB 1.285 Z: 7 8.776 1.794 0.360 0.717 0.833 0.667 CB 1.449 22 residues pruned to eliminate duplicates Z: 8 13.546 1.769 0.446 0.875 1.000 1.000 N 1.456 9 residues pruned to eliminate duplicates Z: 8 13.108 1.693 0.494 0.899 1.000 1.000 O 1.401 8 residues pruned to eliminate duplicates Z: 7 10.618 1.741 0.740 0.788 0.833 0.833 N 1.334 7 residues pruned to eliminate duplicates Z: 6 6.517 1.624 0.450 0.768 0.800 0.800 N 1.220 6 residues pruned to eliminate duplicates Z: 8 5.990 1.513 0.578 0.695 0.857 0.857 N 0.926 8 residues pruned to eliminate duplicates Z: 6 5.821 1.713 0.432 0.679 0.800 0.600 CB 1.125 Z: 6 8.208 1.565 0.460 0.852 1.000 1.000 CB 1.188 6 residues pruned to eliminate duplicates Z: 7 7.428 1.546 0.372 0.868 1.000 1.000 CB 1.044 6 residues pruned to eliminate duplicates Z: 7 7.029 1.468 0.722 0.804 0.833 0.667 CB 1.044 7 residues pruned to eliminate duplicates Z: 7 6.877 1.494 0.745 0.735 0.833 0.667 N 1.046 7 residues pruned to eliminate duplicates Z: 8 8.017 1.679 0.378 0.726 1.000 0.571 CB 1.069 7 residues pruned to eliminate duplicates Z: 7 7.166 1.567 0.648 0.752 1.000 0.667 CB 0.905 7 residues pruned to eliminate duplicates Z: 8 10.466 1.815 0.525 0.611 0.857 0.857 CB 1.500 12 residues pruned to eliminate duplicates Z: 8 12.276 1.789 0.795 0.767 0.857 0.714 CB 1.330 8 residues pruned to eliminate duplicates Z: 10 11.432 1.658 0.651 0.700 0.889 0.778 O 1.305 11 residues pruned to eliminate duplicates Z: 8 7.421 1.837 0.571 0.773 1.000 0.714 CB 0.763 8 residues pruned to eliminate duplicates Z: 7 2.527 1.461 0.872 0.327 0.667 0.333 CB 0.684 7 residues pruned to eliminate duplicates Z: 8 8.173 1.813 0.589 0.780 0.857 0.857 CB 0.977 8 residues pruned to eliminate duplicates Z: 9 8.500 1.646 0.638 0.516 0.875 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 8 10.106 1.714 0.736 0.872 1.000 0.857 CB 0.935 14 residues pruned to eliminate duplicates Z: 9 7.209 1.622 0.768 0.767 1.000 0.750 CB 0.702 9 residues pruned to eliminate duplicates Z: 8 12.625 1.782 0.789 0.788 0.857 0.571 CB 1.356 8 residues pruned to eliminate duplicates Z: 9 3.027 1.198 0.786 0.543 0.500 0.250 O 0.959 Z: 7 3.601 1.630 0.194 0.281 0.833 0.500 N 1.160 4 residues pruned to eliminate duplicates 6 1.912 1.445 0.409 0.251 0.600 0.200 CB 0.932 ? Z: 6 2.841 1.339 0.585 0.308 0.800 0.200 N 0.926 Z: 15 7.451 1.831 0.363 0.379 0.786 0.214 N 1.155 14 residues pruned to eliminate duplicates Z: 13 15.209 1.840 0.650 0.613 0.917 0.583 O 1.417 24 residues pruned to eliminate duplicates Z: 8 10.584 1.873 0.241 0.697 0.857 0.429 N 1.676 8 residues pruned to eliminate duplicates Z: 8 10.845 2.049 0.425 0.537 1.000 0.714 N 1.354 14 residues pruned to eliminate duplicates Z: 11 9.763 1.916 0.203 0.687 0.800 0.500 CB 1.410 11 residues pruned to eliminate duplicates Z: 12 12.877 1.979 0.560 0.567 0.727 0.545 CB 1.620 12 residues pruned to eliminate duplicates Z: 15 12.848 1.816 0.698 0.588 0.857 0.500 CB 1.195 13 residues pruned to eliminate duplicates Z: 11 13.454 1.865 0.500 0.726 0.800 0.800 N 1.551 12 residues pruned to eliminate duplicates Z: 9 16.808 1.855 0.781 0.845 1.000 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 6 3.375 1.689 0.109 0.428 0.800 0.400 CB 1.086 Z: 10 6.611 1.442 0.375 0.655 0.889 0.778 N 1.082 6 residues pruned to eliminate duplicates Z: 6 3.966 1.620 -0.054 0.648 1.000 0.600 CB 1.008 6 residues pruned to eliminate duplicates Z: 9 3.300 1.795 0.307 0.217 0.500 0.125 CB 1.387 Z: 6 4.551 1.619 0.271 0.779 1.000 0.200 CB 0.773 7 residues pruned to eliminate duplicates 6 1.933 1.798 -0.303 0.375 0.600 0.200 O 1.315 ? Z: 6 4.726 1.812 0.082 0.445 0.800 0.400 CB 1.427 5 residues pruned to eliminate duplicates Z: 6 2.401 1.515 0.317 0.304 0.800 0.200 CB 0.837 5 residues pruned to eliminate duplicates Z: 6 5.591 1.802 0.892 0.580 0.600 0.000 CB 1.132 Z: 11 8.625 1.761 0.570 0.696 0.800 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 9 8.555 1.760 0.963 0.692 0.625 0.500 CB 1.175 8 residues pruned to eliminate duplicates Z: 8 5.685 1.805 0.714 0.429 0.571 0.143 CB 1.309 8 residues pruned to eliminate duplicates Z: 10 6.779 1.808 0.872 0.342 0.556 0.333 CB 1.428 10 residues pruned to eliminate duplicates Z: 7 4.045 1.717 0.466 0.389 0.667 0.333 CB 1.108 Z: 14 9.450 1.708 0.181 0.745 0.923 0.538 CB 1.130 7 residues pruned to eliminate duplicates Z: 7 6.413 1.783 0.235 0.771 0.833 0.500 CB 1.122 7 residues pruned to eliminate duplicates Z: 11 2.260 1.743 0.198 0.291 0.400 0.300 CB 1.081 11 residues pruned to eliminate duplicates Z: 7 2.789 1.898 0.089 0.490 0.667 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 8 4.100 1.735 0.263 0.621 0.714 0.286 CB 0.883 8 residues pruned to eliminate duplicates Z: 9 6.182 1.646 0.730 0.645 0.750 0.750 CB 0.894 15 residues pruned to eliminate duplicates Z: 17 9.285 1.645 0.570 0.788 0.875 0.625 CB 0.798 21 residues pruned to eliminate duplicates Z: 6 6.805 1.498 0.996 0.537 0.800 0.400 C 1.227 6 residues pruned to eliminate duplicates Z: 13 8.848 1.745 0.608 0.563 0.833 0.500 CB 1.028 13 residues pruned to eliminate duplicates Z: 7 3.257 1.365 0.631 0.491 0.833 0.500 O 0.724 7 residues pruned to eliminate duplicates Z: 17 5.837 1.596 0.272 0.246 0.812 0.250 CB 1.187 Z: 7 7.144 1.546 0.485 0.732 0.833 0.500 CB 1.237 6 residues pruned to eliminate duplicates Z: 11 14.230 1.811 0.537 0.744 1.000 0.500 O 1.299 27 residues pruned to eliminate duplicates Z: 12 15.320 1.699 0.552 0.843 1.000 0.818 N 1.305 23 residues pruned to eliminate duplicates Z: 12 14.190 1.766 0.655 0.789 1.000 0.727 O 1.136 13 residues pruned to eliminate duplicates Z: 11 15.556 1.801 0.561 0.784 1.000 0.600 N 1.363 11 residues pruned to eliminate duplicates Z: 11 13.617 1.840 0.805 0.693 0.800 0.400 N 1.358 10 residues pruned to eliminate duplicates Z: 11 14.049 1.807 0.593 0.752 0.900 0.800 O 1.369 11 residues pruned to eliminate duplicates Z: 10 18.098 1.880 0.896 0.763 1.000 0.778 N 1.339 10 residues pruned to eliminate duplicates Z: 11 5.537 1.512 0.522 0.425 0.900 0.400 N 0.914 Z: 6 4.248 1.935 0.185 0.479 0.800 0.400 CB 1.058 6 residues pruned to eliminate duplicates Z: 11 7.272 2.015 0.231 0.338 0.900 0.400 CB 1.230 11 residues pruned to eliminate duplicates Z: 6 7.370 1.834 0.629 0.436 0.800 0.200 O 1.474 10 residues pruned to eliminate duplicates Z: 9 3.781 1.503 0.370 0.539 0.875 0.500 CB 0.714 8 residues pruned to eliminate duplicates Z: 7 3.829 1.699 0.575 0.417 0.500 0.000 O 1.274 Z: 12 9.041 1.636 0.735 0.582 0.909 0.455 CB 0.976 18 residues pruned to eliminate duplicates Z: 9 7.896 1.814 0.204 0.579 0.875 0.625 CB 1.353 20 residues pruned to eliminate duplicates Z: 8 9.544 1.862 0.372 0.749 0.857 0.286 CB 1.318 10 residues pruned to eliminate duplicates Z: 6 11.143 2.016 0.467 0.841 1.000 0.600 CB 1.256 7 residues pruned to eliminate duplicates Z: 11 9.684 1.501 0.757 0.733 0.900 0.600 CB 1.046 8 residues pruned to eliminate duplicates Z: 8 5.893 1.790 0.211 0.671 0.857 0.286 CB 1.024 8 residues pruned to eliminate duplicates Z: 12 5.915 1.807 0.204 0.411 0.727 0.273 CB 1.238 12 residues pruned to eliminate duplicates Z: 9 6.596 1.685 0.330 0.656 1.000 0.375 CB 0.900 9 residues pruned to eliminate duplicates Z: 11 8.387 1.805 0.517 0.625 0.900 0.600 CB 0.957 11 residues pruned to eliminate duplicates Z: 7 7.083 1.574 0.433 0.758 1.000 0.667 O 1.019 5 residues pruned to eliminate duplicates Z: 7 6.371 1.551 0.511 0.605 1.000 0.500 O 1.004 7 residues pruned to eliminate duplicates Z: 7 8.093 1.656 0.348 0.594 1.000 0.333 N 1.353 8 residues pruned to eliminate duplicates Z: 7 8.927 1.611 0.496 0.689 1.000 0.500 CB 1.271 7 residues pruned to eliminate duplicates Z: 6 2.724 1.396 0.930 0.553 0.800 0.400 CB 0.536 6 residues pruned to eliminate duplicates Z: 6 5.643 2.135 -0.071 0.646 0.800 0.400 CB 1.389 Z: 6 4.537 1.719 0.306 0.712 0.800 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 9 9.595 1.979 0.334 0.629 1.000 0.875 CB 1.138 6 residues pruned to eliminate duplicates Z: 7 11.222 2.003 0.363 0.839 1.000 0.667 CB 1.254 13 residues pruned to eliminate duplicates Z: 7 8.406 1.844 0.872 0.658 0.667 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 9 6.575 1.806 0.759 0.517 0.750 0.750 CB 0.960 9 residues pruned to eliminate duplicates Z: 12 7.552 1.534 0.478 0.523 0.818 0.273 N 1.200 6 residues pruned to eliminate duplicates Z: 7 9.400 1.480 0.690 0.657 1.000 0.500 O 1.326 7 residues pruned to eliminate duplicates Z: 6 4.630 1.148 0.724 0.527 1.000 0.400 O 1.019 6 residues pruned to eliminate duplicates Z: 9 5.547 1.480 0.461 0.457 0.750 0.750 O 1.263 9 residues pruned to eliminate duplicates Z: 12 7.354 1.499 0.419 0.549 0.818 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 10 9.640 1.545 0.654 0.717 0.889 0.667 CB 1.163 11 residues pruned to eliminate duplicates Z: 12 8.202 1.470 0.494 0.786 0.818 0.636 CB 1.070 12 residues pruned to eliminate duplicates Z: 8 4.762 1.734 0.434 0.264 0.714 0.429 N 1.326 8 residues pruned to eliminate duplicates Z: 12 5.729 1.477 0.371 0.483 0.727 0.273 N 1.193 12 residues pruned to eliminate duplicates Z: 8 8.194 1.688 0.447 0.389 1.000 0.571 O 1.426 8 residues pruned to eliminate duplicates Z: 14 9.630 1.771 0.328 0.559 0.846 0.538 CB 1.268 13 residues pruned to eliminate duplicates Z: 11 16.379 2.033 0.235 0.719 1.000 0.600 N 1.692 14 residues pruned to eliminate duplicates Z: 9 10.869 1.960 0.169 0.780 0.875 0.375 N 1.497 9 residues pruned to eliminate duplicates Z: 11 7.116 1.688 0.404 0.284 1.000 0.100 N 1.211 10 residues pruned to eliminate duplicates Z: 8 11.997 2.185 -0.060 0.769 1.000 0.286 CB 1.738 8 residues pruned to eliminate duplicates Z: 10 9.374 2.088 0.417 0.528 0.778 0.111 N 1.320 10 residues pruned to eliminate duplicates Z: 14 9.432 1.924 0.419 0.519 0.615 0.231 CB 1.528 14 residues pruned to eliminate duplicates Z: 14 8.165 1.822 0.285 0.403 0.846 0.462 CB 1.266 14 residues pruned to eliminate duplicates Z: 12 11.158 1.944 0.327 0.500 0.818 0.455 N 1.593 12 residues pruned to eliminate duplicates Z: 7 9.775 1.907 0.308 0.636 1.000 0.500 N 1.408 5 residues pruned to eliminate duplicates Z: 12 16.775 1.884 0.435 0.839 1.000 0.273 CB 1.398 12 residues pruned to eliminate duplicates Z: 7 3.922 1.608 0.372 0.717 0.833 0.833 CB 0.716 7 residues pruned to eliminate duplicates Z: 16 6.319 1.632 0.547 0.313 0.733 0.333 N 1.083 239 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 8 D: 8 E: 7 F: 6 G: 9 H: 9 I: 8 J: 9 K: 8 L: 11 M: 7 N: 10 O: 8 P: 14 Q: 10 R: 22 S: 13 T: 12 U: 7 V: 9 W: 11 X: 14 CC for partial structure against native data = 11.72 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.403, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.468, Connect. = 0.593 for dens.mod. cycle 2 = 0.300, Contrast = 0.530, Connect. = 0.636 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.558, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2521 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 628 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.938 1.760 0.335 0.578 0.857 0.714 O 1.383 B: 6 4.492 1.766 0.048 0.420 0.800 0.800 O 1.474 6 residues pruned to eliminate duplicates C: 7 7.424 1.765 0.463 0.658 0.667 0.333 CB 1.520 D: 6 5.442 1.667 0.749 0.329 0.800 0.400 O 1.259 E: 11 6.935 1.998 0.325 0.703 0.600 0.500 N 1.148 F: 8 10.206 1.795 0.871 0.652 0.714 0.714 CB 1.396 G: 7 8.897 1.909 0.328 0.818 1.000 0.833 CB 1.087 H: 12 5.455 1.759 0.349 0.390 0.636 0.273 N 1.224 I: 6 4.893 1.854 0.311 0.489 0.600 0.600 CB 1.518 J: 12 16.160 1.732 0.475 0.888 1.000 1.000 CB 1.374 K: 10 4.997 1.535 0.341 0.346 0.889 0.667 CB 1.076 L: 14 9.827 1.746 0.353 0.719 0.846 0.846 CB 1.119 M: 6 12.271 1.707 0.902 0.702 1.000 0.800 CB 1.406 N: 8 8.650 1.657 0.756 0.621 0.714 0.571 N 1.403 O: 17 11.866 1.838 0.298 0.571 0.938 0.438 CB 1.238 7 residues pruned to eliminate duplicates P: 9 7.734 1.855 -0.169 0.815 1.000 0.750 O 1.348 Q: 12 13.094 1.921 0.094 0.810 1.000 0.727 O 1.434 11 residues pruned to eliminate duplicates R: 6 7.350 1.651 0.758 0.580 0.800 0.600 CB 1.311 S: 7 4.784 1.713 0.909 0.243 0.833 0.333 CB 0.964 T: 10 5.521 1.560 0.242 0.484 0.889 0.667 N 1.085 U: 8 11.396 1.971 0.224 0.854 1.000 1.000 CB 1.317 7 residues pruned to eliminate duplicates V: 7 3.305 1.606 0.051 0.401 0.833 0.333 CB 1.065 W: 6 9.897 1.627 0.537 0.814 1.000 0.600 O 1.347 X: 9 5.168 1.746 0.433 0.677 0.625 0.500 CB 0.992 9 residues pruned to eliminate duplicates Y: 9 10.790 1.810 0.695 0.765 0.750 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 8 6.075 1.705 0.364 0.734 0.714 0.571 CB 1.120 Z: 8 2.512 1.804 0.473 0.207 0.714 0.429 CB 0.708 Z: 7 8.928 1.688 0.328 0.722 1.000 0.333 O 1.330 Z: 7 4.122 1.677 0.589 0.750 0.667 0.667 CB 0.758 Z: 7 3.856 1.699 0.563 0.298 0.667 0.333 CB 1.114 Z: 8 4.929 1.900 0.245 0.436 0.571 0.286 CB 1.474 6 residues pruned to eliminate duplicates Z: 10 9.211 2.066 0.122 0.622 0.778 0.667 N 1.518 10 residues pruned to eliminate duplicates Z: 6 2.935 1.431 0.359 0.293 0.800 0.800 CB 1.065 Z: 10 4.476 1.806 0.290 0.339 0.556 0.222 N 1.374 Z: 6 9.894 1.913 0.342 0.489 1.000 0.600 N 1.742 Z: 10 5.465 1.783 0.445 0.223 0.778 0.444 CB 1.258 Z: 6 2.542 1.605 -0.011 0.491 0.600 0.600 N 1.204 Z: 7 5.406 1.587 0.339 0.865 0.833 0.833 CB 0.913 Z: 7 3.621 1.407 0.185 0.425 0.833 0.667 N 1.151 Z: 10 6.647 1.797 -0.178 0.644 1.000 0.333 CB 1.312 10 residues pruned to eliminate duplicates Z: 6 5.611 1.681 0.777 0.706 0.600 0.400 CB 1.160 Z: 12 11.662 1.838 0.418 0.837 0.909 0.636 CB 1.110 13 residues pruned to eliminate duplicates Z: 8 4.994 1.913 0.310 0.685 1.000 0.429 CB 0.636 Z: 6 10.058 1.829 0.633 0.832 1.000 0.800 CB 1.130 Z: 14 7.360 1.746 0.632 0.572 0.692 0.615 CB 0.966 14 residues pruned to eliminate duplicates Z: 8 2.798 1.731 0.338 0.283 0.857 0.429 CB 0.680 Z: 10 5.046 1.463 0.408 0.306 0.889 0.333 N 1.141 Z: 7 4.423 1.550 0.270 0.815 1.000 0.667 CB 0.697 Z: 7 5.211 1.641 0.451 0.787 0.833 0.667 CB 0.833 Z: 11 3.967 1.549 0.253 0.299 0.600 0.300 N 1.347 Z: 14 7.852 1.716 0.309 0.878 0.923 0.769 CB 0.762 14 residues pruned to eliminate duplicates Z: 8 9.381 1.673 0.485 0.828 1.000 0.857 CB 1.075 Z: 11 4.622 1.564 0.538 0.492 0.700 0.400 CB 0.875 Z: 9 4.003 1.272 0.603 0.516 0.875 0.375 N 0.781 Z: 14 6.776 1.787 0.765 0.516 0.692 0.308 CB 0.847 Z: 6 3.780 1.477 0.678 0.563 0.600 0.600 CB 1.069 Z: 10 15.648 1.900 0.526 0.811 1.000 0.778 CB 1.372 Z: 10 11.304 1.936 0.257 0.672 0.778 0.444 N 1.698 Z: 8 6.772 1.635 0.463 0.677 0.714 0.571 O 1.273 7 residues pruned to eliminate duplicates 9 1.712 1.530 0.104 0.062 0.625 0.500 N 1.019 ? Z: 10 6.164 1.899 0.173 0.816 0.889 0.889 CB 0.789 8 residues pruned to eliminate duplicates Z: 6 2.186 1.286 0.287 0.284 1.000 0.400 CB 0.753 Z: 11 6.158 1.435 0.417 0.410 0.900 0.300 O 1.170 Z: 10 4.344 1.688 0.276 0.281 0.778 0.333 CB 1.107 10 residues pruned to eliminate duplicates Z: 7 6.611 1.479 0.445 0.723 1.000 0.500 CB 1.033 Z: 7 7.388 1.447 0.665 0.621 1.000 0.667 N 1.117 Z: 7 5.746 1.886 0.077 0.450 0.833 0.500 CB 1.459 Z: 6 3.186 1.554 0.484 0.376 0.600 0.600 N 1.176 Z: 7 3.810 1.569 0.738 0.249 0.667 0.333 O 1.142 Z: 8 2.927 1.515 0.183 0.778 0.714 0.714 CB 0.676 Z: 10 3.291 1.632 0.550 0.178 0.556 0.333 CB 1.150 Z: 7 8.484 1.937 0.221 0.804 1.000 0.667 CB 1.123 Z: 6 7.443 1.672 0.575 0.702 1.000 0.600 CB 1.052 6 residues pruned to eliminate duplicates Z: 10 2.997 1.654 0.327 0.336 0.889 0.778 CB 0.613 Z: 7 8.041 1.731 0.274 0.816 1.000 1.000 CB 1.131 10 residues pruned to eliminate duplicates Z: 6 2.625 1.273 0.691 0.391 0.600 0.600 N 1.020 Z: 9 6.814 1.647 0.154 0.618 0.875 0.500 O 1.296 Z: 7 8.404 2.000 0.502 0.772 0.833 0.667 CB 1.078 Z: 8 6.351 1.633 0.730 0.436 0.714 0.714 CB 1.270 Z: 6 2.450 1.225 0.973 0.296 0.800 0.400 CB 0.711 Z: 6 2.027 1.464 0.768 0.305 0.400 0.400 CB 1.087 Z: 8 5.110 1.899 0.431 0.165 0.714 0.286 N 1.496 Z: 8 9.778 1.881 0.280 0.765 0.857 0.429 O 1.416 8 residues pruned to eliminate duplicates Z: 6 4.950 1.643 0.663 0.548 0.800 0.600 CB 0.966 Z: 12 5.522 1.406 0.363 0.603 1.000 0.636 CB 0.787 12 residues pruned to eliminate duplicates Z: 7 3.970 1.391 0.241 0.450 0.833 0.333 CB 1.186 Z: 6 2.192 1.441 0.616 0.229 0.600 0.200 CB 0.963 Z: 6 5.737 1.530 0.438 0.761 1.000 1.000 N 0.925 Z: 7 6.076 1.550 0.334 0.402 1.000 0.333 N 1.331 Z: 7 8.212 1.668 0.571 0.627 0.833 0.333 CB 1.363 Z: 8 3.812 1.458 0.079 0.562 0.714 0.571 CB 1.207 5 residues pruned to eliminate duplicates Z: 7 6.618 1.735 0.642 0.733 0.667 0.500 CB 1.154 5 residues pruned to eliminate duplicates Z: 7 3.366 1.716 0.597 0.244 0.667 0.500 N 1.011 Z: 7 4.171 1.510 0.224 0.457 0.833 0.500 O 1.156 7 residues pruned to eliminate duplicates Z: 6 4.973 1.629 0.541 0.647 0.800 0.600 N 0.965 Z: 9 6.473 1.740 0.015 0.525 1.000 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 9 2.848 1.629 0.072 0.259 0.625 0.375 CB 1.215 Z: 6 3.696 1.584 0.743 0.541 0.800 0.400 CB 0.719 Z: 6 5.237 1.595 0.378 0.651 1.000 0.800 CB 0.926 Z: 9 4.054 1.354 0.450 0.418 0.750 0.500 N 1.060 6 1.813 1.210 0.333 0.447 0.800 0.600 CB 0.664 ? Z: 6 6.404 1.617 0.471 0.447 1.000 0.600 N 1.272 Z: 6 2.004 1.490 -0.244 0.368 0.800 0.600 C 1.146 Z: 6 10.182 1.563 0.941 0.749 1.000 0.600 CB 1.202 Z: 6 2.446 1.520 0.515 0.348 0.600 0.400 O 0.934 Z: 10 2.781 1.549 0.106 0.170 0.889 0.333 CB 0.909 Z: 17 7.653 1.889 0.299 0.739 0.750 0.750 CB 0.839 20 residues pruned to eliminate duplicates Z: 6 3.043 1.533 0.617 0.284 0.600 0.400 O 1.167 6 1.343 1.188 -0.082 0.296 1.000 0.600 CB 0.692 ? Z: 16 8.682 1.904 0.160 0.470 0.733 0.200 CB 1.426 23 residues pruned to eliminate duplicates Z: 6 4.868 1.480 0.300 0.586 0.800 0.600 CB 1.303 6 residues pruned to eliminate duplicates Z: 8 3.142 1.672 0.501 0.303 0.714 0.429 CB 0.824 Z: 7 3.532 1.729 0.184 0.730 0.833 0.500 CB 0.687 7 residues pruned to eliminate duplicates Z: 12 3.711 1.285 0.604 0.258 0.727 0.364 O 0.985 Z: 7 3.715 1.261 0.789 0.455 0.833 0.667 CB 0.845 6 1.446 1.313 0.091 0.499 0.600 0.600 CB 0.754 ? Z: 9 3.221 1.421 0.112 0.282 0.750 0.250 N 1.229 Z: 7 6.673 1.838 0.413 0.611 0.833 0.667 CB 1.133 Z: 7 2.579 1.400 0.269 0.348 0.667 0.667 N 1.048 Z: 8 4.595 1.643 0.629 0.250 0.714 0.429 CB 1.211 Z: 10 6.327 1.601 0.138 0.630 0.889 0.556 CB 1.152 Z: 7 2.100 1.164 0.246 0.422 0.833 0.500 N 0.770 Z: 11 6.572 1.415 0.179 0.637 0.900 0.800 CB 1.218 20 residues pruned to eliminate duplicates Z: 8 2.907 1.674 0.170 0.460 0.571 0.429 CB 1.022 Z: 7 2.034 1.412 0.034 0.458 0.833 0.667 CB 0.712 Z: 7 3.076 1.740 0.203 0.804 0.833 0.500 O 0.552 7 residues pruned to eliminate duplicates Z: 8 5.003 1.448 0.760 0.351 0.857 0.429 N 1.017 Z: 6 3.423 1.520 0.009 0.674 1.000 0.200 O 0.850 Z: 9 4.566 1.459 0.319 0.372 1.000 0.625 N 0.961 Z: 6 4.926 1.470 1.027 0.625 0.800 0.600 CB 0.821 Z: 8 4.692 1.774 0.447 0.290 0.571 0.143 N 1.530 Z: 6 2.898 1.762 0.010 0.461 1.000 0.400 CB 0.758 Z: 9 2.196 1.537 0.405 0.204 0.875 0.500 CB 0.583 Z: 11 4.041 1.412 0.429 0.280 0.800 0.500 CB 1.015 6 1.765 1.599 0.118 0.100 0.600 0.200 CB 1.227 ? Z: 12 11.413 1.799 0.616 0.617 0.727 0.364 CB 1.457 7 residues pruned to eliminate duplicates Z: 7 6.379 1.341 0.532 0.691 1.000 0.833 O 1.064 Z: 6 7.293 1.412 0.930 0.813 1.000 0.600 CB 0.912 Z: 6 3.853 1.721 0.173 0.802 0.800 0.600 CB 0.819 Z: 6 4.818 1.244 0.826 0.456 1.000 0.600 O 0.992 Z: 11 4.632 1.608 0.942 0.158 0.600 0.400 CB 1.189 Z: 7 11.638 1.622 1.013 0.845 1.000 0.667 N 1.081 6 residues pruned to eliminate duplicates Z: 8 10.292 1.857 0.477 0.431 1.000 0.571 CB 1.523 16 residues pruned to eliminate duplicates Z: 7 6.841 1.765 0.303 0.787 0.833 0.833 CB 1.133 Z: 8 3.675 1.459 0.625 0.682 0.571 0.571 CB 0.868 Z: 11 2.836 1.472 0.448 0.147 0.500 0.400 CB 1.301 10 residues pruned to eliminate duplicates Z: 12 8.060 1.834 0.199 0.814 0.909 0.727 CB 0.925 7 residues pruned to eliminate duplicates Z: 10 2.286 1.360 0.520 0.224 0.889 0.444 CB 0.573 Z: 6 2.554 1.181 0.141 0.615 1.000 0.600 CB 0.760 6 1.957 1.609 0.356 0.295 0.400 0.400 N 1.262 ? Z: 9 4.774 1.769 0.812 0.609 0.750 0.625 CB 0.633 20 residues pruned to eliminate duplicates Z: 7 2.489 1.352 0.399 0.424 0.667 0.667 CB 0.872 7 residues pruned to eliminate duplicates Z: 6 3.415 1.419 0.112 0.515 1.000 0.400 N 0.954 Z: 6 2.448 1.183 0.133 0.633 0.800 0.600 N 0.901 6 residues pruned to eliminate duplicates Z: 6 2.355 1.584 0.460 0.293 0.800 0.600 CB 0.718 Z: 9 3.388 1.475 0.562 0.213 0.625 0.625 CB 1.166 Z: 8 8.061 1.871 0.339 0.903 1.000 0.714 CB 0.867 Z: 6 3.038 1.199 0.608 0.626 0.800 0.800 N 0.783 Z: 6 6.073 1.710 0.538 0.774 1.000 0.600 CB 0.811 Z: 6 2.233 1.455 0.299 0.282 0.800 0.600 CB 0.845 Z: 6 3.396 1.570 0.684 0.295 0.600 0.600 N 1.204 Z: 7 2.373 1.105 0.630 0.379 0.833 0.333 O 0.734 Z: 7 2.645 1.550 0.391 0.373 0.500 0.333 CB 1.147 Z: 15 6.024 1.719 0.270 0.551 0.786 0.429 CB 0.893 9 residues pruned to eliminate duplicates Z: 6 2.668 1.791 0.390 0.235 0.800 0.400 CB 0.815 Using tripeptides from previous cycle as seeds Z: 8 6.930 1.660 0.597 0.604 0.714 0.429 CB 1.253 7 residues pruned to eliminate duplicates Z: 7 3.297 1.262 0.720 0.486 0.833 0.167 N 0.754 7 residues pruned to eliminate duplicates Z: 7 6.746 1.858 0.732 0.256 0.833 0.667 CB 1.359 8 residues pruned to eliminate duplicates Z: 7 3.805 1.355 0.463 0.501 0.833 0.667 CB 0.939 7 residues pruned to eliminate duplicates Z: 11 3.695 1.544 0.683 0.104 0.700 0.200 CB 1.063 11 residues pruned to eliminate duplicates Z: 16 4.651 1.505 0.049 0.298 0.867 0.400 CB 1.099 8 residues pruned to eliminate duplicates Z: 9 3.119 1.584 0.032 0.480 0.875 0.625 CB 0.787 9 residues pruned to eliminate duplicates Z: 12 4.770 1.556 0.333 0.281 0.727 0.364 O 1.221 12 residues pruned to eliminate duplicates Z: 7 3.130 1.723 0.183 0.141 0.667 0.167 O 1.467 Z: 14 6.361 1.574 0.232 0.332 0.846 0.308 N 1.291 7 residues pruned to eliminate duplicates Z: 7 5.047 1.548 0.429 0.344 1.000 0.500 N 1.104 Z: 6 5.643 1.516 0.678 0.277 1.000 0.400 O 1.276 6 residues pruned to eliminate duplicates Z: 8 9.237 2.038 0.348 0.620 1.000 0.714 CB 1.134 Z: 8 9.812 2.129 0.590 0.469 1.000 0.714 CB 1.131 8 residues pruned to eliminate duplicates Z: 10 6.458 1.989 0.577 0.398 0.778 0.444 CB 0.983 10 residues pruned to eliminate duplicates Z: 11 5.219 1.842 0.460 0.310 0.700 0.400 CB 1.082 9 residues pruned to eliminate duplicates Z: 9 9.042 1.991 0.542 0.594 0.875 0.625 CB 1.087 11 residues pruned to eliminate duplicates Z: 6 4.203 1.504 0.259 0.548 1.000 0.800 N 0.947 6 residues pruned to eliminate duplicates Z: 8 9.838 1.764 0.231 0.818 1.000 0.571 CB 1.299 19 residues pruned to eliminate duplicates Z: 7 5.680 1.772 0.051 0.768 0.833 0.667 CB 1.178 7 residues pruned to eliminate duplicates Z: 7 7.154 1.745 0.112 0.763 0.833 0.833 CB 1.430 7 residues pruned to eliminate duplicates Z: 8 6.692 1.780 0.230 0.591 0.857 0.571 CB 1.235 8 residues pruned to eliminate duplicates Z: 7 9.795 1.719 0.366 0.796 1.000 0.833 N 1.314 7 residues pruned to eliminate duplicates Z: 9 5.206 1.622 0.122 0.589 0.875 0.375 O 1.061 9 residues pruned to eliminate duplicates Z: 9 18.201 1.934 0.628 0.902 1.000 0.875 CB 1.458 8 residues pruned to eliminate duplicates Z: 10 15.985 1.721 0.696 0.884 1.000 0.778 CB 1.320 10 residues pruned to eliminate duplicates Z: 8 9.740 1.845 0.733 0.612 0.714 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 6 14.700 2.245 0.781 0.671 0.800 0.600 N 1.754 6 residues pruned to eliminate duplicates Z: 8 12.778 1.984 0.733 0.469 1.000 0.286 N 1.450 8 residues pruned to eliminate duplicates Z: 8 15.701 1.988 0.645 0.743 0.857 0.857 N 1.703 8 residues pruned to eliminate duplicates Z: 7 9.072 1.732 0.855 0.693 0.667 0.667 N 1.449 Z: 8 12.520 1.725 0.593 0.857 0.857 0.857 N 1.481 20 residues pruned to eliminate duplicates Z: 7 11.439 1.744 0.898 0.714 0.833 0.667 O 1.395 7 residues pruned to eliminate duplicates Z: 8 8.446 1.774 0.567 0.751 0.714 0.571 N 1.285 8 residues pruned to eliminate duplicates Z: 9 7.487 1.850 0.368 0.466 0.750 0.750 CB 1.444 9 residues pruned to eliminate duplicates Z: 9 8.966 1.900 0.642 0.516 0.625 0.375 O 1.599 7 residues pruned to eliminate duplicates Z: 7 8.189 1.814 0.419 0.773 1.000 0.667 CB 1.021 7 residues pruned to eliminate duplicates Z: 8 8.043 1.890 0.441 0.471 0.857 0.571 CB 1.342 8 residues pruned to eliminate duplicates Z: 9 4.778 1.895 0.213 0.322 0.625 0.375 N 1.430 9 residues pruned to eliminate duplicates Z: 6 6.641 2.108 0.169 0.463 1.000 0.800 CB 1.252 Z: 9 5.884 1.556 0.508 0.562 0.875 0.750 CB 0.954 8 residues pruned to eliminate duplicates Z: 7 8.194 1.858 0.276 0.628 1.000 0.833 CB 1.252 12 residues pruned to eliminate duplicates 7 1.980 1.416 0.206 0.386 0.667 0.500 CB 0.802 ? Z: 9 9.997 1.950 0.472 0.535 0.750 0.250 CB 1.587 Z: 9 14.285 1.841 0.504 0.721 1.000 0.875 CB 1.494 7 residues pruned to eliminate duplicates Z: 8 11.502 1.680 0.538 0.843 0.857 0.714 CB 1.462 8 residues pruned to eliminate duplicates Z: 10 13.060 1.861 0.258 0.761 1.000 0.778 CB 1.475 10 residues pruned to eliminate duplicates Z: 8 11.378 1.718 0.348 0.865 1.000 0.857 N 1.360 8 residues pruned to eliminate duplicates Z: 10 12.036 1.828 0.512 0.674 0.889 0.778 CB 1.391 9 residues pruned to eliminate duplicates Z: 9 13.281 1.788 0.620 0.773 0.875 0.500 CB 1.455 10 residues pruned to eliminate duplicates Z: 6 6.898 1.782 0.731 0.701 0.800 0.800 N 1.041 Z: 7 6.959 1.610 0.465 0.773 0.833 0.667 CB 1.136 5 residues pruned to eliminate duplicates Z: 7 10.038 1.731 0.744 0.787 0.833 0.500 N 1.266 7 residues pruned to eliminate duplicates Z: 7 10.630 1.772 0.783 0.785 0.833 0.667 CB 1.283 7 residues pruned to eliminate duplicates Z: 6 7.958 1.722 0.666 0.787 0.800 0.600 N 1.204 6 residues pruned to eliminate duplicates Z: 7 6.540 1.732 0.434 0.706 0.833 0.667 O 1.069 Z: 7 8.879 1.797 0.639 0.691 0.833 0.833 O 1.240 16 residues pruned to eliminate duplicates Z: 7 6.132 1.813 0.766 0.571 0.667 0.333 O 1.095 6 residues pruned to eliminate duplicates Z: 9 9.708 1.854 0.354 0.753 0.750 0.625 O 1.455 7 residues pruned to eliminate duplicates Z: 9 16.286 1.929 0.768 0.813 0.875 0.750 CB 1.470 9 residues pruned to eliminate duplicates Z: 8 12.452 1.881 0.442 0.797 1.000 0.571 N 1.338 10 residues pruned to eliminate duplicates Z: 8 11.106 1.872 0.498 0.755 0.857 0.571 O 1.392 8 residues pruned to eliminate duplicates Z: 8 8.997 1.860 0.549 0.616 0.857 0.429 CB 1.234 8 residues pruned to eliminate duplicates Z: 6 7.902 1.954 0.292 0.604 0.800 0.400 CB 1.584 Z: 9 12.048 1.779 0.801 0.827 0.750 0.500 N 1.335 13 residues pruned to eliminate duplicates Z: 7 7.530 1.881 0.508 0.724 0.667 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 8 11.546 1.885 0.664 0.665 0.857 0.571 CB 1.393 8 residues pruned to eliminate duplicates Z: 7 7.534 1.712 0.645 0.823 0.667 0.667 N 1.238 7 residues pruned to eliminate duplicates Z: 7 10.169 1.958 0.694 0.721 0.667 0.667 N 1.538 7 residues pruned to eliminate duplicates Z: 9 11.024 2.095 0.227 0.572 1.000 0.500 CB 1.414 8 residues pruned to eliminate duplicates Z: 12 6.794 1.656 0.299 0.447 0.818 0.545 N 1.230 12 residues pruned to eliminate duplicates Z: 13 10.455 1.821 0.623 0.594 0.750 0.583 CB 1.244 7 residues pruned to eliminate duplicates Z: 8 11.900 1.988 0.224 0.762 0.857 0.286 N 1.709 8 residues pruned to eliminate duplicates Z: 12 12.180 2.058 0.228 0.455 1.000 0.545 CB 1.522 12 residues pruned to eliminate duplicates Z: 8 7.651 2.097 -0.027 0.661 0.714 0.571 CB 1.709 8 residues pruned to eliminate duplicates Z: 13 17.212 2.000 0.554 0.606 0.917 0.500 CB 1.577 33 residues pruned to eliminate duplicates Z: 8 9.249 1.790 0.638 0.710 0.714 0.714 N 1.379 8 residues pruned to eliminate duplicates Z: 16 14.505 1.840 0.556 0.484 0.933 0.400 N 1.425 15 residues pruned to eliminate duplicates Z: 11 14.491 1.831 0.562 0.839 0.800 0.700 CB 1.495 11 residues pruned to eliminate duplicates Z: 13 13.465 1.972 0.402 0.696 0.750 0.583 CB 1.568 13 residues pruned to eliminate duplicates Z: 6 6.263 1.615 0.246 0.863 1.000 1.000 CB 1.021 Z: 6 6.095 1.610 0.161 0.857 1.000 0.800 CB 1.074 6 residues pruned to eliminate duplicates Z: 7 3.605 1.712 -0.033 0.325 0.833 0.333 O 1.293 5 residues pruned to eliminate duplicates Z: 10 6.631 1.600 0.484 0.655 0.889 0.556 CB 0.907 8 residues pruned to eliminate duplicates Z: 9 8.505 1.647 0.524 0.637 1.000 0.625 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 8.419 1.902 0.310 0.637 0.778 0.222 CB 1.274 Z: 21 13.388 1.836 0.783 0.656 0.750 0.600 CB 1.055 29 residues pruned to eliminate duplicates Z: 10 9.441 1.875 0.619 0.590 0.889 0.222 CB 1.070 Z: 13 12.711 2.053 0.686 0.763 0.833 0.667 CB 1.008 23 residues pruned to eliminate duplicates Z: 11 10.114 1.919 0.583 0.644 0.700 0.400 CB 1.315 18 residues pruned to eliminate duplicates Z: 14 10.069 1.957 0.551 0.618 0.769 0.538 CB 1.069 14 residues pruned to eliminate duplicates Z: 12 9.125 1.982 0.588 0.665 0.727 0.727 CB 1.032 12 residues pruned to eliminate duplicates Z: 9 9.750 2.023 0.577 0.710 0.875 0.875 CB 1.020 9 residues pruned to eliminate duplicates Z: 11 7.186 1.889 0.433 0.648 0.800 0.300 CB 0.914 Z: 15 12.718 1.776 0.662 0.795 0.929 0.643 CB 0.958 26 residues pruned to eliminate duplicates Z: 13 6.472 1.702 0.318 0.608 0.833 0.417 CB 0.902 13 residues pruned to eliminate duplicates Z: 16 12.695 1.933 0.533 0.667 0.933 0.667 CB 1.015 16 residues pruned to eliminate duplicates Z: 12 5.884 1.873 0.162 0.711 1.000 0.818 CB 0.673 12 residues pruned to eliminate duplicates Z: 18 10.226 1.810 0.512 0.719 0.882 0.647 CB 0.843 18 residues pruned to eliminate duplicates Z: 17 12.875 1.843 0.646 0.659 0.875 0.750 CB 1.047 17 residues pruned to eliminate duplicates Z: 9 5.214 1.793 0.563 0.512 0.625 0.250 CB 1.040 9 residues pruned to eliminate duplicates Z: 11 4.064 1.689 0.669 0.449 0.400 0.100 CB 1.201 11 residues pruned to eliminate duplicates Z: 11 4.484 1.647 0.533 0.534 0.500 0.400 CB 1.086 11 residues pruned to eliminate duplicates Z: 7 6.283 1.943 0.254 0.627 0.833 0.667 CB 1.121 Z: 12 13.289 1.799 0.393 0.821 1.000 0.909 CB 1.211 7 residues pruned to eliminate duplicates Z: 9 13.972 2.000 0.225 0.800 1.000 0.875 O 1.552 9 residues pruned to eliminate duplicates Z: 28 17.248 1.832 0.371 0.544 0.926 0.667 CB 1.367 57 residues pruned to eliminate duplicates Z: 13 15.856 1.827 0.458 0.850 0.917 0.917 O 1.389 13 residues pruned to eliminate duplicates Z: 12 13.500 1.981 0.563 0.659 0.818 0.636 CB 1.386 12 residues pruned to eliminate duplicates Z: 7 15.528 2.020 0.565 0.744 1.000 0.833 O 1.612 7 residues pruned to eliminate duplicates Z: 7 9.009 1.840 0.780 0.511 0.833 0.333 N 1.334 7 residues pruned to eliminate duplicates Z: 12 13.220 1.846 0.507 0.601 0.909 0.636 CB 1.430 10 residues pruned to eliminate duplicates Z: 11 23.352 1.955 0.946 0.822 1.000 0.700 N 1.469 13 residues pruned to eliminate duplicates Z: 12 13.563 1.964 0.316 0.706 0.909 0.636 CB 1.443 12 residues pruned to eliminate duplicates Z: 9 8.632 2.091 0.193 0.337 1.000 0.375 CB 1.462 8 residues pruned to eliminate duplicates Z: 12 9.880 1.820 0.472 0.629 1.000 0.545 CB 0.985 9 residues pruned to eliminate duplicates Z: 12 13.313 1.814 0.721 0.566 0.909 0.364 CB 1.327 12 residues pruned to eliminate duplicates Z: 9 13.751 2.080 0.677 0.650 1.000 0.750 CB 1.211 9 residues pruned to eliminate duplicates Z: 15 9.817 1.846 0.289 0.513 0.929 0.571 CB 1.173 14 residues pruned to eliminate duplicates Z: 11 5.788 1.802 0.190 0.491 0.800 0.200 CB 1.077 11 residues pruned to eliminate duplicates Z: 12 8.761 1.907 0.555 0.518 0.909 0.364 CB 0.963 12 residues pruned to eliminate duplicates Z: 13 7.681 1.808 0.443 0.416 0.750 0.417 CB 1.238 13 residues pruned to eliminate duplicates Z: 7 7.465 1.688 0.282 0.657 1.000 0.500 CB 1.217 5 residues pruned to eliminate duplicates Z: 7 5.173 1.539 0.264 0.581 0.833 0.500 N 1.204 Z: 8 4.898 1.570 0.135 0.628 0.857 0.286 O 1.075 14 residues pruned to eliminate duplicates Z: 8 6.326 1.629 0.160 0.670 0.857 0.571 O 1.261 8 residues pruned to eliminate duplicates Z: 7 2.478 1.595 0.153 0.317 0.500 0.333 N 1.347 Z: 8 5.533 1.463 0.252 0.652 1.000 0.429 O 0.991 15 residues pruned to eliminate duplicates Z: 6 6.868 1.989 0.330 0.616 0.800 0.400 N 1.300 5 residues pruned to eliminate duplicates Z: 9 13.416 1.885 0.389 0.751 0.875 0.875 CB 1.654 9 residues pruned to eliminate duplicates Z: 9 16.673 1.963 0.758 0.770 0.875 0.875 CB 1.537 9 residues pruned to eliminate duplicates Z: 8 13.588 2.000 0.249 0.886 1.000 1.000 CB 1.483 8 residues pruned to eliminate duplicates Z: 9 12.161 1.832 0.387 0.742 1.000 0.875 CB 1.363 9 residues pruned to eliminate duplicates Z: 8 10.249 2.102 0.361 0.568 0.857 0.571 CB 1.478 8 residues pruned to eliminate duplicates Z: 7 17.872 2.172 0.652 0.830 1.000 0.667 CB 1.529 7 residues pruned to eliminate duplicates Z: 9 9.211 1.672 0.567 0.654 0.875 0.500 CB 1.231 Z: 9 8.380 1.674 0.302 0.696 0.875 0.625 O 1.299 10 residues pruned to eliminate duplicates Z: 11 10.073 1.503 0.518 0.748 0.900 0.500 N 1.243 11 residues pruned to eliminate duplicates Z: 12 9.477 1.751 0.355 0.534 0.818 0.545 CB 1.424 10 residues pruned to eliminate duplicates Z: 9 12.803 1.869 0.531 0.691 0.875 0.500 O 1.518 10 residues pruned to eliminate duplicates Z: 9 12.441 1.864 0.464 0.651 1.000 0.375 CB 1.400 9 residues pruned to eliminate duplicates Z: 11 9.713 1.827 0.634 0.460 0.700 0.400 CB 1.530 8 residues pruned to eliminate duplicates Z: 8 9.779 1.811 0.795 0.433 0.857 0.286 O 1.423 9 residues pruned to eliminate duplicates Z: 16 9.548 1.837 0.247 0.614 0.733 0.467 CB 1.317 17 residues pruned to eliminate duplicates Z: 16 14.360 1.846 0.385 0.696 0.867 0.467 N 1.399 16 residues pruned to eliminate duplicates Z: 6 9.817 2.236 -0.094 0.764 1.000 0.400 CB 1.715 6 residues pruned to eliminate duplicates Z: 14 15.480 1.990 0.314 0.690 0.846 0.308 CB 1.631 15 residues pruned to eliminate duplicates Z: 7 9.277 2.071 -0.070 0.794 1.000 0.667 CB 1.520 9 residues pruned to eliminate duplicates Z: 7 11.015 2.143 -0.019 0.775 1.000 0.833 CB 1.678 7 residues pruned to eliminate duplicates Z: 23 9.891 1.760 0.329 0.435 0.727 0.364 CB 1.325 15 residues pruned to eliminate duplicates Z: 13 16.040 1.889 0.387 0.743 0.917 0.500 N 1.552 22 residues pruned to eliminate duplicates Z: 11 16.794 1.942 0.635 0.667 0.900 0.500 CB 1.593 11 residues pruned to eliminate duplicates Z: 17 14.196 1.852 0.286 0.715 0.812 0.375 CB 1.509 15 residues pruned to eliminate duplicates Z: 10 10.860 1.962 0.098 0.628 1.000 0.444 N 1.491 10 residues pruned to eliminate duplicates Z: 8 6.025 1.784 0.111 0.418 1.000 0.429 CB 1.251 8 residues pruned to eliminate duplicates 261 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 13 D: 6 E: 7 F: 14 G: 7 H: 8 I: 11 J: 9 K: 10 L: 11 M: 8 N: 8 O: 9 P: 14 Q: 9 R: 28 S: 27 T: 15 U: 7 V: 9 W: 11 X: 6 CC for partial structure against native data = 15.07 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.418, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.542, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2519 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 623 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 9.552 1.940 0.104 0.415 0.917 0.333 CB 1.535 B: 7 11.347 1.769 0.429 0.841 1.000 0.833 CB 1.366 C: 8 6.693 2.043 -0.070 0.471 0.857 0.571 N 1.599 D: 6 8.728 1.765 0.151 0.801 1.000 0.800 N 1.476 E: 9 5.617 1.771 0.301 0.270 0.875 0.500 N 1.279 F: 7 5.888 1.668 0.264 0.422 1.000 0.833 CB 1.237 G: 7 7.464 1.773 0.403 0.811 0.833 0.833 CB 1.121 H: 8 4.328 1.775 0.350 0.567 0.571 0.429 CB 1.120 I: 7 14.428 1.992 0.844 0.751 1.000 0.667 CB 1.282 J: 6 4.278 1.642 1.032 0.298 0.600 0.400 N 1.198 K: 6 3.565 1.759 0.268 0.285 0.800 0.400 O 1.138 L: 9 8.732 1.691 0.569 0.739 0.875 0.750 CB 1.073 7 residues pruned to eliminate duplicates M: 13 5.751 1.831 0.053 0.289 0.833 0.250 CB 1.309 12 residues pruned to eliminate duplicates N: 6 3.516 1.794 0.097 0.298 0.800 0.600 CB 1.251 O: 8 7.968 1.869 -0.056 0.880 1.000 0.857 O 1.236 P: 11 14.407 1.945 0.215 0.808 0.900 0.900 N 1.638 Q: 6 7.284 1.882 0.438 0.746 0.800 0.800 N 1.208 R: 10 7.379 1.435 0.613 0.779 1.000 0.667 CB 0.830 S: 7 5.638 2.060 0.251 0.863 1.000 0.833 CB 0.655 T: 22 8.309 1.675 0.475 0.566 0.810 0.524 CB 0.850 8 residues pruned to eliminate duplicates U: 9 6.919 1.574 0.611 0.488 0.750 0.375 CB 1.302 V: 8 9.478 1.615 0.953 0.791 0.857 0.571 N 1.026 5 residues pruned to eliminate duplicates W: 8 12.228 1.780 0.750 0.762 0.857 0.714 CB 1.372 X: 8 9.093 2.025 -0.139 0.827 1.000 0.571 O 1.484 7 residues pruned to eliminate duplicates Y: 10 6.732 1.674 0.502 0.454 0.778 0.444 CB 1.203 Z: 12 5.285 1.544 0.478 0.308 0.727 0.273 CB 1.189 6 1.912 1.580 -0.253 0.394 0.800 0.600 O 1.013 ? Z: 7 9.026 1.873 0.662 0.634 0.833 0.667 CB 1.253 Z: 12 9.463 1.758 0.355 0.679 0.818 0.545 N 1.242 12 residues pruned to eliminate duplicates Z: 17 7.299 1.751 0.304 0.252 0.875 0.562 CB 1.215 Z: 12 5.384 1.694 0.081 0.338 0.818 0.545 CB 1.293 Z: 6 8.665 1.745 0.649 0.613 0.800 0.600 CB 1.512 7 residues pruned to eliminate duplicates Z: 6 5.647 1.749 1.188 0.353 0.600 0.600 CB 1.289 Z: 9 4.447 1.695 0.250 0.668 0.875 0.625 CB 0.726 Z: 6 6.877 1.781 0.353 0.640 0.800 0.600 O 1.399 5 residues pruned to eliminate duplicates Z: 8 2.906 1.538 0.455 0.250 0.571 0.286 CB 1.145 Z: 10 3.791 1.764 0.814 0.173 0.444 0.222 CB 1.320 Z: 12 5.615 1.631 0.324 0.601 0.727 0.545 CB 0.979 9 residues pruned to eliminate duplicates Z: 6 3.090 1.550 0.253 0.753 0.600 0.400 CB 0.946 Z: 6 7.394 1.966 -0.038 0.767 1.000 0.400 O 1.380 Z: 16 6.671 1.847 0.371 0.347 0.733 0.200 CB 1.096 5 residues pruned to eliminate duplicates Z: 8 6.828 1.563 0.351 0.639 0.857 0.571 O 1.251 Z: 8 7.968 1.736 0.570 0.797 0.857 0.714 CB 0.994 Z: 9 6.900 1.802 0.247 0.458 0.875 0.500 CB 1.295 7 residues pruned to eliminate duplicates Z: 6 3.050 1.567 0.261 0.293 0.800 0.600 CB 1.088 Z: 10 2.908 1.444 0.102 0.255 0.778 0.556 CB 1.037 Z: 6 4.687 1.770 0.028 0.426 1.000 0.600 CB 1.244 Z: 6 7.418 1.412 0.910 0.800 1.000 0.800 N 0.946 Z: 14 5.753 1.579 0.538 0.408 0.692 0.462 CB 1.045 14 residues pruned to eliminate duplicates Z: 7 5.334 1.863 -0.013 0.856 0.833 0.667 CB 1.047 7 residues pruned to eliminate duplicates Z: 7 4.451 1.949 0.453 0.369 0.500 0.500 N 1.476 Z: 7 2.891 1.812 0.528 0.636 0.500 0.333 CB 0.751 Z: 11 9.905 1.793 0.338 0.787 0.900 0.600 CB 1.128 24 residues pruned to eliminate duplicates Z: 8 5.968 1.437 0.162 0.651 1.000 0.571 CB 1.174 Z: 10 3.964 1.324 0.496 0.298 0.889 0.556 CB 0.940 Z: 11 6.619 1.862 0.060 0.607 0.800 0.600 CB 1.197 10 residues pruned to eliminate duplicates Z: 10 3.857 1.603 0.336 0.577 0.667 0.222 CB 0.836 Z: 12 7.051 1.623 0.368 0.698 0.909 0.455 CB 0.879 12 residues pruned to eliminate duplicates Z: 10 13.011 1.837 0.190 0.849 1.000 0.889 CB 1.471 10 residues pruned to eliminate duplicates Z: 19 9.210 1.834 0.215 0.371 0.889 0.389 CB 1.257 19 residues pruned to eliminate duplicates Z: 10 3.732 1.553 0.128 0.257 0.889 0.222 CB 1.056 8 residues pruned to eliminate duplicates Z: 6 2.522 1.755 0.353 0.313 0.600 0.600 CB 0.973 Z: 6 6.822 1.740 0.479 0.493 0.800 0.600 N 1.493 Z: 10 8.086 1.954 0.333 0.375 0.889 0.222 CB 1.331 Z: 16 8.445 1.824 0.252 0.392 1.000 0.400 CB 1.071 23 residues pruned to eliminate duplicates Z: 9 10.013 1.893 0.408 0.806 0.750 0.750 N 1.355 9 residues pruned to eliminate duplicates Z: 7 2.424 1.690 0.087 0.439 0.500 0.500 CB 1.148 Z: 7 8.125 1.692 0.897 0.884 1.000 0.833 CB 0.747 7 1.488 1.660 -0.459 0.272 0.833 0.333 CB 1.053 ? Z: 9 5.940 1.537 0.605 0.609 1.000 0.875 CB 0.768 Z: 6 3.325 1.762 -0.057 0.803 1.000 0.800 CB 0.686 6 residues pruned to eliminate duplicates Z: 7 6.555 1.548 0.613 0.535 0.833 0.667 CB 1.243 Z: 6 11.377 1.821 0.502 0.848 1.000 0.600 CB 1.381 Z: 11 6.298 1.778 0.333 0.346 0.800 0.200 CB 1.243 9 residues pruned to eliminate duplicates Z: 6 2.949 1.763 0.413 0.277 0.600 0.400 CB 1.135 Z: 7 6.116 1.584 0.662 0.398 0.833 0.333 N 1.267 8 residues pruned to eliminate duplicates Z: 8 5.846 1.781 0.792 0.832 0.857 0.571 CB 0.607 7 residues pruned to eliminate duplicates Z: 9 2.214 1.684 0.004 0.289 0.750 0.500 CB 0.783 Z: 6 5.352 1.662 -0.097 0.711 1.000 0.600 CB 1.318 9 residues pruned to eliminate duplicates Z: 9 3.034 1.603 -0.025 0.383 1.000 0.375 CB 0.777 Z: 14 5.875 1.934 -0.003 0.602 0.692 0.538 CB 1.108 14 residues pruned to eliminate duplicates Z: 7 7.885 1.667 0.719 0.690 0.833 0.667 N 1.133 7 residues pruned to eliminate duplicates Z: 8 3.451 1.577 0.588 0.216 0.714 0.429 CB 1.019 Z: 7 5.562 1.547 0.615 0.500 0.833 0.500 CB 1.091 Z: 6 5.531 1.307 0.942 0.733 0.800 0.600 CB 0.988 Z: 9 6.101 1.806 0.629 0.421 0.625 0.500 CB 1.273 Z: 11 8.282 1.650 0.379 0.726 0.900 0.500 CB 1.043 Z: 7 3.639 1.526 0.827 0.355 0.667 0.500 CB 0.935 Z: 9 3.937 1.740 0.267 0.204 0.750 0.500 CB 1.195 Z: 13 8.006 1.778 0.272 0.627 0.833 0.583 CB 1.088 15 residues pruned to eliminate duplicates Z: 9 6.722 1.497 0.581 0.742 0.875 0.375 N 0.924 9 residues pruned to eliminate duplicates Z: 7 4.764 1.523 0.490 0.339 1.000 0.333 CB 1.022 Z: 11 4.415 1.843 0.224 0.306 0.700 0.400 CB 1.097 9 residues pruned to eliminate duplicates Z: 9 11.295 1.809 0.303 0.866 1.000 0.875 N 1.241 Z: 10 6.320 1.789 0.374 0.399 0.889 0.333 N 1.073 5 residues pruned to eliminate duplicates Z: 8 5.051 1.788 0.116 0.566 0.857 0.571 CB 1.047 Z: 8 4.230 1.636 0.285 0.543 0.714 0.429 CB 1.021 Z: 6 4.342 1.631 0.405 0.664 0.800 0.600 CB 0.910 Z: 7 5.778 1.743 0.069 0.552 1.000 0.667 CB 1.203 Z: 10 2.794 1.447 0.026 0.526 0.667 0.444 O 0.916 10 residues pruned to eliminate duplicates Z: 7 4.100 1.494 0.590 0.395 0.833 0.500 CB 0.945 Z: 6 2.956 1.611 0.497 0.287 0.800 0.600 CB 0.871 Z: 6 2.791 1.357 0.574 0.390 0.800 0.400 CB 0.821 Z: 6 6.394 1.979 -0.215 0.773 0.800 0.800 O 1.807 6 residues pruned to eliminate duplicates Z: 10 6.450 1.540 0.510 0.339 0.889 0.444 CB 1.241 Z: 10 3.069 1.570 0.025 0.249 0.889 0.778 CB 0.955 Z: 7 4.602 1.457 0.857 0.387 0.667 0.500 N 1.174 Z: 7 6.518 1.712 1.045 0.405 0.667 0.333 CB 1.260 Z: 11 4.958 1.463 0.362 0.506 0.800 0.500 N 0.978 11 residues pruned to eliminate duplicates Z: 9 5.330 1.648 0.265 0.226 0.875 0.375 CB 1.423 Z: 6 7.011 1.794 0.732 0.697 0.800 0.800 CB 1.054 Z: 6 3.770 1.582 0.727 0.355 0.600 0.400 CB 1.202 Z: 7 3.835 1.376 0.375 0.388 0.833 0.500 CB 1.118 Z: 9 3.957 1.581 0.109 0.335 0.750 0.500 O 1.274 Z: 6 3.097 1.687 0.418 0.298 0.800 0.600 CB 0.907 Z: 7 4.481 1.811 0.593 0.240 0.667 0.333 CB 1.286 Z: 6 3.773 1.513 0.304 0.802 0.600 0.600 CB 1.094 Z: 10 7.257 1.386 0.621 0.723 0.889 0.556 CB 0.991 Z: 9 3.679 1.438 0.372 0.290 0.750 0.500 CB 1.114 Z: 7 7.302 1.857 0.733 0.550 0.667 0.333 CB 1.323 8 1.190 1.410 0.173 0.270 0.571 0.286 CB 0.618 ? Z: 6 4.380 1.590 0.381 0.439 0.800 0.400 N 1.187 Z: 8 3.203 1.560 0.555 0.576 0.714 0.429 CB 0.650 Z: 11 5.760 1.509 0.242 0.797 0.800 0.600 CB 0.937 6 residues pruned to eliminate duplicates Z: 12 3.859 1.522 0.262 0.388 0.636 0.455 CB 1.071 Z: 6 4.693 1.737 -0.102 0.473 1.000 0.400 N 1.383 Z: 6 6.699 1.605 0.325 0.793 1.000 1.000 N 1.090 Z: 6 3.465 1.675 0.609 0.299 0.600 0.400 N 1.200 Z: 6 7.144 1.700 0.290 0.691 1.000 0.400 CB 1.223 9 residues pruned to eliminate duplicates Z: 11 9.472 1.802 0.295 0.791 0.800 0.600 CB 1.243 11 residues pruned to eliminate duplicates Z: 6 5.343 1.144 0.839 0.747 1.000 1.000 N 0.910 Z: 9 5.204 1.673 0.548 0.384 0.750 0.500 CB 1.072 6 1.845 1.732 -0.159 0.564 0.800 0.600 CB 0.665 ? Z: 16 8.786 1.792 0.374 0.327 0.800 0.400 CB 1.393 16 residues pruned to eliminate duplicates Z: 8 3.663 1.366 0.198 0.363 0.857 0.714 CB 1.143 Z: 6 4.665 1.354 1.225 0.301 0.800 0.600 CB 1.081 Z: 7 6.905 1.819 0.307 0.723 0.833 0.667 N 1.164 Z: 6 6.333 1.648 0.543 0.362 1.000 0.400 CB 1.293 Z: 6 6.945 1.603 0.664 0.554 1.000 0.600 CB 1.105 Z: 6 4.552 1.452 0.918 0.294 0.800 0.600 O 1.151 6 1.172 1.485 0.151 0.100 0.600 0.400 CB 0.852 ? Z: 16 5.625 1.659 0.159 0.442 0.867 0.467 CB 0.925 14 residues pruned to eliminate duplicates Z: 9 4.314 1.496 0.723 0.243 0.750 0.625 CB 1.063 Z: 8 5.780 1.868 0.092 0.491 0.857 0.571 O 1.260 5 residues pruned to eliminate duplicates Z: 7 4.107 1.310 0.423 0.272 1.000 0.667 N 1.165 Z: 7 3.228 1.605 0.545 0.394 0.500 0.500 CB 1.190 7 residues pruned to eliminate duplicates Z: 11 2.428 1.436 0.386 0.240 0.600 0.400 CB 0.869 Z: 7 2.447 1.611 0.946 0.249 0.500 0.333 CB 0.851 Z: 11 3.951 1.532 0.026 0.407 0.900 0.500 N 0.973 10 residues pruned to eliminate duplicates Z: 8 2.687 1.406 0.549 0.212 0.571 0.429 N 1.146 Z: 16 5.180 1.733 0.152 0.348 0.667 0.400 CB 1.185 14 residues pruned to eliminate duplicates Z: 7 2.370 1.227 0.349 0.249 1.000 0.500 CB 0.781 6 1.102 1.092 0.190 0.294 0.600 0.600 CB 0.797 ? 6 1.829 1.250 0.774 0.422 0.800 0.600 CB 0.501 ? Z: 7 4.053 1.490 0.040 0.578 0.833 0.667 CB 1.189 Z: 7 4.257 1.226 0.816 0.575 0.833 0.833 N 0.872 Z: 6 3.239 1.664 -0.086 0.254 1.000 0.400 CB 1.264 6 1.333 0.961 0.504 0.469 0.800 0.600 N 0.532 ? Z: 7 5.901 1.727 0.130 0.651 0.833 0.500 N 1.287 6 residues pruned to eliminate duplicates Z: 8 3.491 1.710 -0.120 0.387 0.857 0.571 CB 1.155 6 1.946 1.179 0.093 0.637 0.800 0.400 CB 0.743 ? Z: 6 3.180 1.683 0.090 0.284 0.800 0.600 O 1.235 Z: 8 10.141 1.657 0.742 0.655 0.857 0.429 N 1.342 Z: 9 3.346 1.446 0.029 0.592 0.750 0.500 CB 0.971 Z: 12 4.094 1.317 0.297 0.341 0.818 0.455 CB 1.050 Z: 6 2.126 1.296 0.558 0.329 0.600 0.600 N 0.947 6 1.588 1.710 -0.184 0.349 0.600 0.400 N 1.000 ? Z: 6 3.107 1.420 0.313 0.295 0.800 0.400 O 1.171 Z: 14 5.722 1.670 0.368 0.169 0.846 0.538 CB 1.228 9 residues pruned to eliminate duplicates Z: 6 3.859 1.622 0.388 0.607 0.600 0.400 CB 1.154 Z: 12 8.874 1.716 0.681 0.491 0.818 0.545 CB 1.143 8 residues pruned to eliminate duplicates Z: 7 3.679 1.786 0.046 0.524 0.667 0.667 CB 1.178 Z: 12 8.420 1.713 0.597 0.458 0.727 0.636 CB 1.332 Z: 6 3.502 1.821 0.188 0.408 0.600 0.400 O 1.328 13 residues pruned to eliminate duplicates Z: 13 6.997 1.743 -0.051 0.854 1.000 0.667 CB 0.902 7 residues pruned to eliminate duplicates Z: 7 2.354 1.405 -0.027 0.590 0.833 0.667 CB 0.773 Z: 9 4.318 1.606 0.095 0.320 0.875 0.375 CB 1.210 Z: 9 5.432 1.450 0.136 0.612 1.000 0.500 CB 1.049 Z: 7 2.049 1.591 0.365 0.248 0.667 0.500 CB 0.773 Z: 7 3.019 1.437 0.799 0.305 0.667 0.500 CB 0.888 Z: 7 4.721 1.560 0.352 0.695 0.667 0.500 O 1.147 Z: 10 6.232 1.476 0.628 0.393 0.889 0.444 CB 1.090 6 residues pruned to eliminate duplicates 6 1.377 1.549 0.573 0.155 0.600 0.400 CB 0.643 ? Z: 8 4.524 1.720 0.582 0.315 0.857 0.571 CB 0.899 6 1.831 1.240 0.176 0.790 0.800 0.800 CB 0.544 ? Z: 7 3.274 1.337 0.533 0.435 0.667 0.667 N 1.047 Z: 6 14.855 1.823 0.797 0.867 1.000 0.800 N 1.484 Z: 9 2.685 1.559 0.081 0.228 0.750 0.750 CB 1.032 Z: 6 2.840 1.744 0.409 0.294 0.600 0.400 CB 1.084 Z: 9 5.049 1.562 0.343 0.356 0.750 0.375 O 1.324 Z: 17 4.783 1.651 -0.046 0.291 0.812 0.438 CB 1.182 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 10.262 1.877 0.671 0.647 0.833 0.500 CB 1.398 7 residues pruned to eliminate duplicates Z: 7 10.568 1.945 0.377 0.758 0.833 0.833 CB 1.537 7 residues pruned to eliminate duplicates Z: 7 8.527 1.887 0.341 0.662 0.833 0.667 CB 1.421 9 residues pruned to eliminate duplicates Z: 7 6.699 1.810 0.537 0.684 0.667 0.333 CB 1.246 7 residues pruned to eliminate duplicates Z: 8 4.047 1.818 0.485 0.189 0.571 0.429 O 1.439 Z: 6 4.386 1.576 0.349 0.408 0.800 0.400 N 1.271 14 residues pruned to eliminate duplicates Z: 8 3.507 1.539 0.513 0.468 0.571 0.571 CB 1.028 Z: 10 5.024 1.671 0.461 0.223 0.778 0.333 CB 1.219 8 residues pruned to eliminate duplicates Z: 6 6.477 1.468 0.974 0.490 1.000 1.000 CB 1.010 7 residues pruned to eliminate duplicates Z: 7 5.576 1.490 0.775 0.549 0.833 0.500 N 0.985 7 residues pruned to eliminate duplicates Z: 11 4.187 1.747 0.376 0.176 0.700 0.200 CB 1.165 Z: 14 3.960 1.437 0.151 0.326 0.769 0.308 CB 1.045 6 residues pruned to eliminate duplicates Z: 10 5.126 1.558 0.059 0.481 1.000 0.556 N 1.055 10 residues pruned to eliminate duplicates Z: 7 5.023 1.456 0.209 0.586 1.000 0.333 N 1.073 7 residues pruned to eliminate duplicates Z: 6 3.909 1.663 0.407 0.395 0.600 0.200 CB 1.391 Z: 6 3.846 1.738 0.045 0.315 1.000 0.000 CB 1.161 6 residues pruned to eliminate duplicates Z: 9 7.275 1.908 0.283 0.558 0.875 0.500 CB 1.134 6 residues pruned to eliminate duplicates Z: 9 7.287 1.931 0.295 0.557 0.875 0.625 CB 1.114 9 residues pruned to eliminate duplicates Z: 6 8.923 2.052 0.117 0.783 1.000 0.800 CB 1.357 6 residues pruned to eliminate duplicates Z: 8 10.098 2.052 0.474 0.500 1.000 0.429 CB 1.263 9 residues pruned to eliminate duplicates Z: 6 7.572 2.050 0.672 0.553 0.800 0.600 CB 1.173 6 residues pruned to eliminate duplicates Z: 9 7.158 1.914 0.414 0.461 0.750 0.500 CB 1.298 9 residues pruned to eliminate duplicates Z: 9 5.534 1.612 0.082 0.537 1.000 0.500 CB 1.082 Z: 10 8.457 1.658 0.229 0.716 0.889 0.667 CB 1.280 29 residues pruned to eliminate duplicates Z: 8 10.793 1.771 0.349 0.791 1.000 0.571 N 1.322 8 residues pruned to eliminate duplicates Z: 8 8.188 1.684 0.299 0.725 1.000 0.714 CB 1.155 8 residues pruned to eliminate duplicates Z: 14 9.235 1.655 0.537 0.528 0.846 0.462 CB 1.157 11 residues pruned to eliminate duplicates Z: 8 9.626 1.789 0.237 0.811 0.857 0.857 N 1.464 8 residues pruned to eliminate duplicates Z: 8 12.300 1.791 0.477 0.851 1.000 0.714 CB 1.301 9 residues pruned to eliminate duplicates Z: 8 10.035 1.827 0.093 0.823 1.000 0.571 CB 1.436 8 residues pruned to eliminate duplicates Z: 10 12.981 1.717 0.894 0.673 0.889 0.778 CB 1.276 8 residues pruned to eliminate duplicates Z: 10 18.737 1.764 0.912 0.881 0.889 0.889 CB 1.508 10 residues pruned to eliminate duplicates Z: 8 18.019 1.973 0.626 0.854 1.000 0.714 N 1.568 8 residues pruned to eliminate duplicates Z: 10 8.151 1.788 0.211 0.593 0.889 0.667 CB 1.291 10 residues pruned to eliminate duplicates Z: 11 13.315 1.695 0.735 0.728 0.900 0.700 N 1.296 11 residues pruned to eliminate duplicates Z: 10 14.025 1.799 0.924 0.640 0.889 0.444 N 1.332 10 residues pruned to eliminate duplicates Z: 7 15.108 1.929 0.637 0.835 1.000 0.667 N 1.463 7 residues pruned to eliminate duplicates Z: 9 6.336 1.860 0.525 0.277 0.750 0.250 CB 1.355 Z: 10 9.228 1.806 0.452 0.472 0.889 0.556 N 1.358 20 residues pruned to eliminate duplicates Z: 9 14.502 1.806 0.697 0.710 0.875 0.875 CB 1.581 18 residues pruned to eliminate duplicates Z: 10 4.712 1.719 0.245 0.461 0.778 0.444 CB 0.982 10 residues pruned to eliminate duplicates Z: 12 6.983 1.800 0.492 0.399 0.636 0.455 CB 1.371 12 residues pruned to eliminate duplicates Z: 11 7.138 1.775 0.895 0.383 0.500 0.400 CB 1.521 11 residues pruned to eliminate duplicates Z: 9 8.051 1.846 0.521 0.452 0.750 0.375 CB 1.420 9 residues pruned to eliminate duplicates Z: 7 3.970 1.987 0.500 0.227 0.500 0.167 CB 1.496 Z: 8 8.084 1.811 0.468 0.406 0.857 0.286 N 1.480 28 residues pruned to eliminate duplicates Z: 15 9.858 1.566 0.232 0.708 0.929 0.857 CB 1.218 17 residues pruned to eliminate duplicates Z: 7 11.984 1.920 0.286 0.785 1.000 0.667 N 1.542 17 residues pruned to eliminate duplicates Z: 9 10.552 1.739 0.329 0.809 0.875 0.750 CB 1.409 9 residues pruned to eliminate duplicates Z: 8 11.888 1.903 0.319 0.802 0.857 0.714 N 1.603 8 residues pruned to eliminate duplicates Z: 15 8.119 1.881 0.146 0.415 0.714 0.429 N 1.539 7 residues pruned to eliminate duplicates Z: 6 10.246 1.830 0.455 0.855 1.000 1.000 N 1.270 6 residues pruned to eliminate duplicates Z: 9 8.027 1.854 0.260 0.613 0.875 0.875 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 7.651 1.763 0.409 0.522 0.875 0.500 CB 1.218 9 residues pruned to eliminate duplicates Z: 7 6.288 1.687 0.367 0.763 0.833 0.833 N 1.057 7 residues pruned to eliminate duplicates Z: 8 7.892 1.781 0.558 0.584 0.857 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 8 8.942 1.693 1.054 0.341 0.857 0.286 CB 1.348 8 residues pruned to eliminate duplicates Z: 9 8.846 1.725 0.228 0.729 0.875 0.375 N 1.373 Z: 8 7.872 1.752 0.461 0.751 0.857 0.571 O 1.084 8 residues pruned to eliminate duplicates Z: 8 11.828 1.938 0.355 0.795 1.000 0.571 CB 1.315 26 residues pruned to eliminate duplicates Z: 10 9.208 1.733 0.362 0.760 0.778 0.667 O 1.327 9 residues pruned to eliminate duplicates Z: 10 11.505 1.716 0.359 0.791 1.000 0.556 CB 1.275 9 residues pruned to eliminate duplicates Z: 11 9.242 1.663 0.358 0.814 0.900 0.900 CB 1.095 11 residues pruned to eliminate duplicates Z: 10 12.208 1.827 0.404 0.747 0.889 0.333 N 1.432 9 residues pruned to eliminate duplicates Z: 9 14.252 1.942 0.540 0.842 0.875 0.625 N 1.434 10 residues pruned to eliminate duplicates Z: 10 15.386 1.731 0.733 0.885 1.000 0.778 N 1.234 10 residues pruned to eliminate duplicates Z: 8 12.126 1.942 0.470 0.798 0.857 0.857 N 1.443 8 residues pruned to eliminate duplicates Z: 10 11.068 1.786 0.566 0.758 0.778 0.667 CB 1.348 10 residues pruned to eliminate duplicates Z: 7 8.024 1.821 0.566 0.812 0.833 0.833 CB 1.051 7 residues pruned to eliminate duplicates Z: 10 12.338 1.770 0.576 0.844 0.889 0.444 CB 1.234 9 residues pruned to eliminate duplicates Z: 11 9.568 1.848 0.416 0.546 0.800 0.500 CB 1.382 6 residues pruned to eliminate duplicates Z: 12 12.580 1.931 0.347 0.585 0.909 0.545 N 1.478 12 residues pruned to eliminate duplicates Z: 12 14.831 2.133 0.277 0.578 1.000 0.455 CB 1.524 23 residues pruned to eliminate duplicates Z: 9 17.293 2.200 0.483 0.832 0.875 0.625 CB 1.607 11 residues pruned to eliminate duplicates Z: 9 9.364 1.794 0.320 0.704 0.875 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 21 11.941 1.914 0.382 0.434 0.700 0.250 CB 1.544 14 residues pruned to eliminate duplicates Z: 9 13.805 1.818 0.688 0.773 0.875 0.625 CB 1.428 9 residues pruned to eliminate duplicates Z: 14 17.779 2.070 0.576 0.536 0.846 0.615 CB 1.723 21 residues pruned to eliminate duplicates Z: 9 12.796 1.739 0.911 0.775 0.750 0.500 O 1.424 7 residues pruned to eliminate duplicates Z: 11 17.001 1.863 0.558 0.827 1.000 0.700 CB 1.396 13 residues pruned to eliminate duplicates Z: 6 7.703 1.607 0.470 0.866 1.000 0.800 CB 1.068 6 residues pruned to eliminate duplicates Z: 7 5.566 1.687 0.202 0.537 0.833 0.833 CB 1.297 6 residues pruned to eliminate duplicates Z: 9 7.752 1.734 0.564 0.627 1.000 0.750 CB 0.897 8 residues pruned to eliminate duplicates 6 1.993 1.427 -0.052 0.287 0.800 0.400 CB 1.046 ? Z: 8 6.059 1.428 0.687 0.548 1.000 0.857 O 0.907 8 residues pruned to eliminate duplicates Z: 11 10.053 1.930 0.464 0.359 0.800 0.400 N 1.637 11 residues pruned to eliminate duplicates Z: 9 6.610 1.705 0.307 0.523 0.875 0.375 O 1.172 10 residues pruned to eliminate duplicates Z: 9 8.807 1.623 0.761 0.617 0.750 0.250 N 1.301 Z: 12 6.816 1.741 0.187 0.750 0.818 0.727 CB 0.973 26 residues pruned to eliminate duplicates Z: 14 8.111 1.755 0.259 0.719 0.923 0.769 CB 0.905 12 residues pruned to eliminate duplicates Z: 13 9.403 1.791 0.664 0.767 0.833 0.750 CB 0.863 13 residues pruned to eliminate duplicates Z: 9 6.968 1.790 0.602 0.641 0.625 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 10 6.189 1.785 0.612 0.433 0.667 0.444 CB 1.153 10 residues pruned to eliminate duplicates Z: 21 10.202 1.788 0.588 0.563 0.800 0.650 CB 0.944 28 residues pruned to eliminate duplicates Z: 17 10.611 1.738 0.309 0.720 0.875 0.688 CB 1.092 17 residues pruned to eliminate duplicates Z: 12 10.896 1.838 0.506 0.779 0.909 0.545 CB 1.021 12 residues pruned to eliminate duplicates Z: 18 11.178 1.830 0.668 0.690 0.706 0.471 CB 1.057 18 residues pruned to eliminate duplicates Z: 8 9.136 1.696 0.431 0.799 0.857 0.571 CB 1.278 8 residues pruned to eliminate duplicates Z: 12 5.253 1.830 0.381 0.372 0.545 0.364 N 1.318 10 residues pruned to eliminate duplicates Z: 11 3.520 1.613 0.230 0.667 0.800 0.400 CB 0.601 11 residues pruned to eliminate duplicates Z: 10 6.692 1.939 0.138 0.443 0.889 0.333 CB 1.207 8 residues pruned to eliminate duplicates Z: 8 7.571 2.042 0.153 0.622 0.857 0.286 N 1.264 8 residues pruned to eliminate duplicates Z: 11 8.422 2.005 0.150 0.503 0.800 0.300 CB 1.440 22 residues pruned to eliminate duplicates Z: 6 6.732 1.913 0.188 0.537 1.000 0.800 CB 1.278 6 residues pruned to eliminate duplicates Z: 9 6.225 1.861 0.368 0.642 0.750 0.625 CB 1.009 9 residues pruned to eliminate duplicates Z: 11 7.183 1.962 0.088 0.432 0.800 0.400 N 1.426 11 residues pruned to eliminate duplicates Z: 14 5.980 1.682 0.448 0.251 0.846 0.615 CB 1.071 14 residues pruned to eliminate duplicates Z: 21 7.645 1.807 -0.069 0.396 0.900 0.550 CB 1.260 13 residues pruned to eliminate duplicates Z: 7 2.642 1.433 0.385 0.268 0.667 0.667 CB 1.061 7 residues pruned to eliminate duplicates Z: 11 7.044 1.783 0.359 0.341 0.800 0.400 CB 1.367 14 residues pruned to eliminate duplicates Z: 10 8.463 1.690 0.731 0.551 0.667 0.222 O 1.376 10 residues pruned to eliminate duplicates Z: 15 5.631 1.870 0.146 0.281 0.857 0.429 CB 1.049 15 residues pruned to eliminate duplicates Z: 12 9.821 1.868 0.439 0.505 0.909 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 12 13.930 1.911 0.373 0.722 0.909 0.818 O 1.441 12 residues pruned to eliminate duplicates Z: 19 10.488 1.810 0.411 0.534 0.889 0.611 CB 1.053 19 residues pruned to eliminate duplicates Z: 10 13.539 1.796 0.668 0.712 0.889 0.667 O 1.398 10 residues pruned to eliminate duplicates Z: 11 20.087 2.005 0.420 0.796 1.000 1.000 O 1.721 11 residues pruned to eliminate duplicates Z: 10 15.155 1.927 0.447 0.730 1.000 0.556 N 1.473 10 residues pruned to eliminate duplicates Z: 8 9.685 1.866 0.345 0.469 1.000 0.571 O 1.504 7 residues pruned to eliminate duplicates Z: 10 13.944 1.792 1.107 0.696 0.778 0.222 CB 1.324 10 residues pruned to eliminate duplicates Z: 11 22.167 1.884 0.895 0.837 1.000 0.800 CB 1.469 12 residues pruned to eliminate duplicates Z: 7 7.687 1.782 0.824 0.741 0.667 0.667 CB 1.167 Z: 6 4.859 1.504 0.340 0.515 1.000 0.400 CB 1.062 6 residues pruned to eliminate duplicates Z: 12 9.428 1.938 0.161 0.508 1.000 0.364 CB 1.254 7 residues pruned to eliminate duplicates Z: 13 5.796 1.810 0.301 0.559 0.750 0.417 CB 0.895 13 residues pruned to eliminate duplicates Z: 10 8.125 2.099 0.486 0.404 0.667 0.222 CB 1.441 10 residues pruned to eliminate duplicates Z: 12 17.580 1.981 0.516 0.727 1.000 0.545 CB 1.439 12 residues pruned to eliminate duplicates Z: 8 8.331 2.022 0.218 0.777 0.857 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 14 7.685 1.886 0.080 0.503 0.769 0.385 CB 1.357 12 residues pruned to eliminate duplicates Z: 10 9.816 1.983 0.094 0.731 1.000 0.667 CB 1.226 10 residues pruned to eliminate duplicates Z: 8 7.395 2.014 0.052 0.612 0.857 0.714 CB 1.384 8 residues pruned to eliminate duplicates Z: 13 11.230 1.946 0.317 0.551 0.917 0.500 CB 1.313 13 residues pruned to eliminate duplicates Z: 16 9.080 1.735 0.370 0.499 0.800 0.467 CB 1.234 16 residues pruned to eliminate duplicates Z: 10 10.175 1.948 0.180 0.711 0.889 0.444 CB 1.371 10 residues pruned to eliminate duplicates Z: 7 3.832 1.713 0.253 0.426 0.667 0.167 O 1.180 7 residues pruned to eliminate duplicates Z: 11 7.954 1.600 0.325 0.479 1.000 0.400 N 1.213 9 residues pruned to eliminate duplicates Z: 8 9.410 1.660 0.436 0.762 1.000 0.571 N 1.182 9 residues pruned to eliminate duplicates Z: 9 8.559 1.587 0.314 0.779 1.000 0.625 O 1.134 9 residues pruned to eliminate duplicates Z: 9 11.086 2.055 0.082 0.806 0.875 0.875 CB 1.544 13 residues pruned to eliminate duplicates Z: 9 14.285 1.977 0.583 0.797 0.875 0.875 CB 1.422 9 residues pruned to eliminate duplicates Z: 7 12.634 2.254 0.395 0.683 1.000 0.833 CB 1.387 7 residues pruned to eliminate duplicates Z: 10 12.885 2.035 0.463 0.591 0.889 0.778 CB 1.489 9 residues pruned to eliminate duplicates Z: 9 15.785 2.018 0.434 0.797 1.000 0.625 CB 1.487 10 residues pruned to eliminate duplicates Z: 8 11.243 1.996 0.285 0.850 1.000 0.857 CB 1.228 8 residues pruned to eliminate duplicates Z: 7 15.033 2.060 0.516 0.800 1.000 0.500 CB 1.513 7 residues pruned to eliminate duplicates Z: 10 12.180 1.829 0.566 0.591 0.889 0.556 CB 1.461 Z: 10 7.441 1.663 0.126 0.654 0.889 0.444 O 1.291 10 residues pruned to eliminate duplicates Z: 8 9.226 1.877 0.161 0.631 1.000 0.286 CB 1.415 8 residues pruned to eliminate duplicates Z: 11 10.828 1.873 0.499 0.464 0.800 0.500 CB 1.581 17 residues pruned to eliminate duplicates Z: 8 9.048 1.771 0.298 0.746 0.857 0.429 N 1.394 Z: 9 8.353 1.788 0.522 0.683 0.750 0.500 CB 1.222 18 residues pruned to eliminate duplicates Z: 10 9.372 1.894 0.473 0.462 0.778 0.444 CB 1.497 10 residues pruned to eliminate duplicates Z: 6 9.019 2.051 0.417 0.379 1.000 0.400 N 1.580 6 residues pruned to eliminate duplicates 278 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 6 E: 6 F: 7 G: 13 H: 9 I: 16 J: 14 K: 12 L: 9 M: 16 N: 8 O: 11 P: 10 Q: 13 R: 8 S: 28 T: 29 U: 14 V: 10 W: 9 X: 10 CC for partial structure against native data = 15.12 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.411, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.474, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.534, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2561 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 636 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.032 1.602 0.570 0.869 1.000 0.900 CB 1.289 B: 7 10.620 1.979 0.396 0.762 0.833 0.500 CB 1.492 C: 8 4.489 1.758 -0.167 0.477 1.000 0.286 O 1.186 D: 9 7.886 1.585 0.532 0.740 0.875 0.750 CB 1.058 E: 8 9.725 1.676 0.540 0.730 0.857 0.857 CB 1.350 F: 8 10.082 1.908 0.421 0.799 0.857 0.571 O 1.262 G: 7 6.305 1.901 -0.014 0.797 0.833 0.333 CB 1.271 7 residues pruned to eliminate duplicates H: 7 8.521 1.871 0.525 0.590 0.833 0.333 N 1.342 I: 7 3.979 1.679 0.332 0.413 0.667 0.667 CB 1.193 J: 9 8.476 1.853 0.335 0.744 0.750 0.625 CB 1.299 9 residues pruned to eliminate duplicates K: 6 3.689 1.522 0.020 0.818 1.000 0.400 CB 0.806 L: 17 5.622 1.829 0.140 0.549 0.688 0.500 CB 0.935 14 residues pruned to eliminate duplicates M: 6 4.282 1.796 0.388 0.360 0.600 0.400 CB 1.490 N: 6 4.147 1.849 -0.050 0.690 0.800 0.600 CB 1.109 O: 6 4.531 1.559 0.122 0.617 1.000 0.800 O 1.037 P: 10 16.406 1.888 0.448 0.824 1.000 1.000 O 1.511 Q: 13 6.252 1.858 0.228 0.318 0.750 0.333 CB 1.290 R: 16 8.154 1.716 0.345 0.340 0.933 0.600 CB 1.163 S: 6 5.688 1.637 0.108 0.860 1.000 1.000 CB 1.031 9 1.966 1.726 0.632 0.226 0.250 0.125 CB 1.359 ? T: 6 2.288 1.554 0.222 0.308 0.600 0.400 N 1.112 U: 6 4.164 1.661 0.410 0.742 0.800 0.800 CB 0.800 V: 8 7.171 1.546 0.467 0.642 1.000 0.714 CB 1.046 7 residues pruned to eliminate duplicates W: 13 6.137 1.732 0.237 0.400 0.750 0.417 CB 1.225 X: 12 8.631 1.920 0.205 0.597 0.818 0.545 CB 1.254 Y: 6 4.307 1.639 0.130 0.285 1.000 0.800 N 1.326 Z: 15 7.147 1.699 0.449 0.346 0.714 0.357 CB 1.283 Z: 14 7.154 1.907 0.041 0.441 0.846 0.308 CB 1.255 8 residues pruned to eliminate duplicates Z: 9 7.973 1.816 0.305 0.415 0.875 0.750 N 1.486 Z: 11 13.945 1.685 0.635 0.847 0.900 0.600 CB 1.321 Z: 10 4.922 1.864 -0.009 0.785 1.000 0.667 CB 0.691 17 residues pruned to eliminate duplicates Z: 6 3.120 1.690 0.584 0.454 0.600 0.600 CB 0.910 Z: 6 4.728 2.041 -0.246 0.575 0.800 0.400 N 1.598 Z: 8 6.316 1.812 0.152 0.598 0.857 0.857 CB 1.215 Z: 9 8.708 1.834 0.407 0.796 0.750 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 8 8.613 1.834 0.301 0.803 0.857 0.714 CB 1.222 Z: 7 2.960 1.747 0.405 0.345 0.500 0.333 N 1.165 Z: 8 3.735 1.798 0.025 0.360 0.857 0.714 CB 1.040 8 residues pruned to eliminate duplicates Z: 9 8.347 1.774 0.385 0.709 0.750 0.500 O 1.325 Z: 7 4.244 1.377 0.503 0.604 0.833 0.667 CB 0.910 Z: 7 3.687 1.673 0.802 0.083 0.667 0.500 N 1.283 Z: 6 3.473 1.776 -0.055 0.341 0.800 0.400 N 1.375 5 residues pruned to eliminate duplicates Z: 6 4.291 1.591 0.216 0.495 0.800 0.600 O 1.247 Z: 8 5.424 1.773 0.421 0.516 0.571 0.571 O 1.402 Z: 7 2.759 1.646 0.831 0.220 0.667 0.500 CB 0.779 Z: 7 4.530 1.473 0.564 0.825 0.833 0.833 CB 0.727 Z: 6 3.360 1.593 0.273 0.623 1.000 0.800 CB 0.660 Z: 7 8.287 1.896 0.387 0.658 0.833 0.833 CB 1.334 Z: 6 4.251 1.985 -0.010 0.413 0.800 0.400 N 1.325 Z: 6 3.775 1.491 0.513 0.487 0.600 0.600 N 1.263 6 residues pruned to eliminate duplicates Z: 8 5.973 1.714 0.438 0.623 0.714 0.571 N 1.142 8 residues pruned to eliminate duplicates Z: 7 3.514 1.755 0.277 0.518 0.667 0.333 CB 0.943 Z: 9 3.829 1.552 0.361 0.394 0.750 0.500 N 0.956 Z: 9 5.955 1.658 0.264 0.695 1.000 0.625 CB 0.841 Z: 11 12.970 1.863 0.288 0.884 1.000 1.000 O 1.235 11 residues pruned to eliminate duplicates Z: 6 5.116 1.736 0.424 0.411 0.800 0.400 CB 1.270 6 residues pruned to eliminate duplicates Z: 12 9.498 1.905 0.313 0.534 0.818 0.455 CB 1.353 20 residues pruned to eliminate duplicates Z: 11 13.586 1.802 0.334 0.832 1.000 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 8 8.315 1.956 0.458 0.463 0.714 0.429 CB 1.603 Z: 6 3.757 1.724 0.484 0.381 0.600 0.400 CB 1.242 Z: 7 4.232 1.495 0.938 0.243 0.667 0.333 N 1.205 Z: 8 11.440 1.798 0.450 0.797 1.000 1.000 CB 1.279 Z: 7 4.218 1.807 0.177 0.345 0.833 0.333 CB 1.150 6 residues pruned to eliminate duplicates Z: 10 4.803 1.629 0.703 0.503 0.778 0.333 CB 0.740 7 residues pruned to eliminate duplicates Z: 11 4.469 1.364 0.670 0.385 0.800 0.200 N 0.877 Z: 10 9.084 1.939 0.301 0.522 0.778 0.222 CB 1.509 28 residues pruned to eliminate duplicates Z: 9 8.734 1.994 0.157 0.785 0.750 0.500 CB 1.389 9 residues pruned to eliminate duplicates Z: 7 9.827 1.715 0.740 0.725 0.833 0.667 N 1.316 Z: 6 6.951 1.600 0.362 0.772 1.000 1.000 CB 1.121 Z: 7 5.430 1.757 0.198 0.352 0.833 0.667 N 1.484 Z: 7 3.904 1.717 0.214 0.400 0.833 0.500 CB 1.019 Z: 9 5.156 1.688 0.089 0.557 0.750 0.250 N 1.251 Z: 11 5.593 1.731 0.204 0.347 0.900 0.500 CB 1.112 18 residues pruned to eliminate duplicates Z: 9 11.888 1.883 0.694 0.506 0.875 0.500 CB 1.496 7 1.404 1.493 0.322 0.083 0.667 0.167 CB 0.747 ? Z: 10 7.900 1.683 0.503 0.548 0.889 0.667 CB 1.118 8 residues pruned to eliminate duplicates Z: 7 4.176 1.468 0.487 0.549 0.667 0.667 N 1.116 Z: 9 5.790 1.681 0.308 0.486 0.750 0.750 CB 1.258 9 residues pruned to eliminate duplicates Z: 6 8.451 1.602 0.551 0.597 1.000 0.400 O 1.386 7 residues pruned to eliminate duplicates Z: 6 4.899 1.577 0.756 0.298 0.800 0.400 O 1.240 Z: 8 5.207 1.680 0.421 0.468 1.000 0.857 CB 0.852 Z: 6 2.969 1.663 0.591 0.270 0.600 0.400 CB 1.086 8 1.876 1.378 0.326 0.206 0.714 0.571 CB 0.771 ? Z: 8 8.288 1.800 0.167 0.876 1.000 0.857 CB 1.085 Z: 8 5.728 1.741 0.387 0.232 0.857 0.286 CB 1.429 Z: 9 4.120 1.526 0.710 0.339 0.750 0.375 CB 0.887 Z: 6 8.186 1.740 0.618 0.565 1.000 0.800 CB 1.221 Z: 6 13.551 1.772 0.968 0.829 1.000 0.800 CB 1.308 Z: 6 3.916 1.785 -0.085 0.618 0.800 0.600 CB 1.198 Z: 6 3.532 2.008 -0.042 0.355 0.800 0.800 CB 1.200 6 residues pruned to eliminate duplicates Z: 7 5.708 1.788 0.352 0.387 0.833 0.667 CB 1.303 Z: 9 12.869 1.807 0.736 0.825 0.875 0.625 CB 1.251 8 residues pruned to eliminate duplicates Z: 8 4.484 1.451 0.551 0.580 0.714 0.571 CB 0.976 Z: 10 3.245 1.311 0.431 0.563 0.667 0.667 N 0.814 Z: 6 3.871 1.534 0.105 0.636 1.000 0.600 O 0.900 Z: 6 3.237 1.572 0.080 0.393 0.800 0.400 N 1.194 Z: 6 4.995 1.732 0.323 0.428 0.800 0.600 CB 1.314 Z: 7 3.669 1.413 0.478 0.532 0.833 0.500 CB 0.834 6 1.743 1.383 0.121 0.279 0.600 0.400 N 1.075 ? Z: 7 3.637 1.713 0.527 0.246 0.667 0.333 CB 1.142 Z: 7 6.849 1.810 0.084 0.750 1.000 0.667 CB 1.141 8 residues pruned to eliminate duplicates Z: 6 3.525 1.471 0.326 0.750 0.800 0.400 O 0.808 Z: 16 12.062 1.824 0.548 0.863 0.933 0.667 CB 0.867 Z: 10 7.780 1.647 0.766 0.692 0.778 0.778 CB 0.962 Z: 10 5.922 1.646 0.257 0.772 0.778 0.556 CB 0.964 9 residues pruned to eliminate duplicates Z: 8 8.436 1.752 0.266 0.709 0.857 0.571 CB 1.387 7 residues pruned to eliminate duplicates Z: 6 5.517 1.514 0.210 0.841 1.000 0.800 CB 1.004 Z: 7 4.716 1.610 0.205 0.511 0.833 0.833 CB 1.178 Z: 10 4.658 1.465 0.803 0.173 0.889 0.333 CB 0.983 Z: 7 3.794 1.786 0.021 0.439 0.833 0.667 CB 1.086 7 1.101 1.581 0.304 0.089 0.333 0.333 O 1.111 ? Z: 8 4.218 1.461 0.513 0.309 0.714 0.429 CB 1.249 Z: 8 3.901 1.586 0.492 0.228 0.857 0.571 CB 0.999 Z: 7 8.712 1.638 0.346 0.889 1.000 1.000 CB 1.161 7 residues pruned to eliminate duplicates Z: 6 2.561 1.632 0.349 0.312 0.600 0.400 N 1.068 Z: 6 2.722 1.470 0.581 0.283 0.600 0.600 CB 1.115 Z: 9 4.822 1.545 0.406 0.610 0.750 0.500 CB 0.943 Z: 7 2.551 1.469 0.338 0.313 0.667 0.500 CB 0.978 Z: 9 6.078 1.649 0.499 0.774 0.875 0.875 CB 0.780 Z: 8 6.925 1.661 0.429 0.470 0.857 0.714 N 1.327 Z: 7 4.895 1.640 0.217 0.711 0.833 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 10 5.313 1.810 0.165 0.539 0.667 0.333 CB 1.212 6 residues pruned to eliminate duplicates Z: 11 12.729 1.754 0.597 0.672 1.000 0.600 O 1.227 12 residues pruned to eliminate duplicates Z: 8 5.586 1.744 -0.137 0.800 1.000 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 7 7.922 1.820 0.604 0.814 1.000 0.833 CB 0.843 6 residues pruned to eliminate duplicates Z: 9 4.181 1.732 0.437 0.315 0.750 0.500 CB 0.972 Z: 14 6.836 1.595 0.584 0.467 0.692 0.231 CB 1.120 Z: 8 5.934 1.531 0.637 0.757 0.714 0.286 N 0.997 9 residues pruned to eliminate duplicates Z: 9 4.456 1.603 0.140 0.614 0.875 0.375 CB 0.884 Z: 6 4.015 1.616 0.555 0.295 0.800 0.400 O 1.123 Z: 7 5.792 1.717 0.329 0.527 0.833 0.667 CB 1.211 7 residues pruned to eliminate duplicates Z: 9 2.794 1.619 0.236 0.330 0.625 0.375 CB 0.952 Z: 7 5.057 1.569 -0.038 0.766 1.000 0.667 CB 1.081 Z: 8 9.831 1.836 0.719 0.695 0.714 0.429 N 1.380 8 residues pruned to eliminate duplicates Z: 10 7.056 1.645 0.552 0.640 0.889 0.556 CB 0.909 Z: 10 7.286 1.730 0.224 0.844 0.778 0.778 CB 1.097 Z: 7 3.311 1.900 0.481 0.515 0.500 0.500 CB 0.947 Z: 7 2.422 1.602 0.020 0.318 0.667 0.667 CB 1.109 Z: 8 7.282 1.828 0.012 0.779 1.000 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 6 5.259 1.566 0.780 0.716 0.800 0.400 N 0.867 Z: 7 5.197 1.762 0.442 0.463 0.833 0.500 N 1.041 8 residues pruned to eliminate duplicates Z: 9 5.674 1.525 0.507 0.552 0.875 0.500 CB 0.948 9 residues pruned to eliminate duplicates Z: 6 3.602 1.788 0.500 0.664 1.000 0.800 CB 0.516 6 1.794 1.335 0.142 0.594 0.800 0.600 C 0.601 ? Z: 6 2.724 1.313 0.547 0.485 0.800 0.600 N 0.761 Z: 14 5.911 1.670 0.619 0.348 0.615 0.308 N 1.162 11 residues pruned to eliminate duplicates Z: 6 3.655 1.720 0.295 0.405 0.800 0.600 CB 1.014 6 residues pruned to eliminate duplicates 6 1.750 1.639 0.134 0.315 0.600 0.600 CB 0.862 ? Z: 10 7.039 1.697 0.116 0.692 0.778 0.556 O 1.336 18 residues pruned to eliminate duplicates Z: 6 5.132 1.724 0.849 0.409 0.600 0.400 CB 1.320 Z: 7 6.411 1.579 0.568 0.482 0.833 0.500 O 1.291 Z: 6 4.239 1.879 0.020 0.516 0.800 0.600 CB 1.216 6 residues pruned to eliminate duplicates Z: 7 5.058 1.776 0.123 0.377 1.000 0.500 CB 1.181 Z: 7 6.955 1.863 0.306 0.428 0.833 0.667 O 1.510 Z: 7 6.201 1.715 0.853 0.357 0.667 0.333 CB 1.395 6 1.940 1.376 0.442 0.294 0.600 0.200 N 0.918 ? Z: 7 2.867 1.343 0.146 0.334 0.833 0.500 N 1.094 Z: 7 5.025 1.447 0.663 0.417 0.833 0.500 N 1.116 Z: 7 3.645 1.809 -0.113 0.264 1.000 0.833 CB 1.214 Z: 6 2.190 1.358 0.710 0.585 0.600 0.600 CB 0.648 Z: 10 2.388 1.322 0.492 0.216 0.889 0.444 CB 0.634 Z: 8 7.060 1.754 0.388 0.818 1.000 0.857 CB 0.832 7 residues pruned to eliminate duplicates Z: 16 5.862 1.508 0.259 0.415 0.867 0.333 CB 1.006 Z: 6 4.941 1.069 0.968 0.815 1.000 0.800 N 0.799 6 0.936 1.337 0.164 0.110 0.600 0.200 CB 0.735 ? Z: 6 2.466 1.121 0.571 0.582 0.800 0.800 CB 0.724 Z: 9 5.466 1.720 0.353 0.448 0.750 0.250 CB 1.168 9 residues pruned to eliminate duplicates Z: 12 7.673 1.828 0.152 0.808 0.909 0.818 CB 0.924 14 residues pruned to eliminate duplicates 7 1.917 1.437 0.151 0.440 0.833 0.500 CB 0.604 ? Z: 10 5.077 1.742 0.296 0.262 0.778 0.222 CB 1.264 7 1.970 1.530 0.530 0.457 0.833 0.500 CB 0.431 ? Z: 11 7.338 1.903 0.143 0.657 0.700 0.400 CB 1.318 11 residues pruned to eliminate duplicates Z: 6 2.360 1.521 0.451 0.395 0.600 0.600 CB 0.891 Z: 6 3.046 1.329 0.502 0.573 0.800 0.800 CB 0.795 Z: 8 5.088 1.767 0.208 0.496 1.000 0.571 CB 0.905 8 residues pruned to eliminate duplicates 6 1.892 1.430 0.115 0.359 0.600 0.200 CB 1.031 ? Z: 16 4.842 1.589 0.342 0.339 0.733 0.267 CB 0.952 6 0.862 1.263 0.115 0.406 0.600 0.200 CB 0.504 ? Z: 7 3.011 1.394 0.308 0.299 0.833 0.500 CB 1.013 Z: 7 3.998 1.321 0.457 0.592 0.833 0.167 CB 0.932 Z: 9 3.256 1.651 0.161 0.324 0.875 0.250 CB 0.833 9 residues pruned to eliminate duplicates Z: 9 4.862 1.612 0.428 0.324 0.750 0.375 CB 1.210 7 residues pruned to eliminate duplicates 6 1.503 1.449 0.135 0.444 1.000 0.600 CB 0.433 ? Z: 11 6.439 1.854 0.587 0.529 0.700 0.400 CB 0.961 11 residues pruned to eliminate duplicates Z: 6 3.252 1.494 0.361 0.772 1.000 0.800 CB 0.562 Z: 9 5.233 1.628 0.291 0.414 0.750 0.500 CB 1.284 9 residues pruned to eliminate duplicates 6 1.735 1.348 0.177 0.300 0.600 0.400 CB 1.019 ? Z: 6 2.400 1.173 0.389 0.339 0.800 0.600 N 0.981 Z: 7 2.912 1.489 0.599 0.221 0.667 0.500 CB 1.038 Z: 6 2.990 1.675 0.354 0.216 0.800 0.600 CB 1.030 Z: 7 4.687 1.636 0.107 0.829 0.833 0.667 O 0.954 Z: 6 2.552 1.438 0.090 0.282 1.000 0.800 O 0.930 Z: 8 4.165 1.663 0.625 0.328 0.571 0.571 O 1.232 Z: 6 3.270 1.340 0.487 0.586 1.000 0.800 CB 0.676 Z: 6 2.825 1.222 0.367 0.252 1.000 0.600 N 1.006 Z: 8 3.448 1.459 0.281 0.399 0.857 0.571 CB 0.905 Z: 12 3.104 1.319 0.444 0.247 0.818 0.364 N 0.804 Z: 7 5.935 1.607 0.194 0.409 1.000 0.667 CB 1.390 Z: 8 2.809 1.548 -0.006 0.333 0.857 0.429 N 0.966 7 1.981 0.994 1.105 0.285 0.667 0.500 N 0.739 ? Z: 9 2.906 1.709 0.661 0.217 0.625 0.375 CB 0.808 Z: 6 2.473 1.143 0.434 0.378 0.800 0.600 N 0.961 6 1.689 1.568 0.326 0.341 0.600 0.400 CB 0.720 ? 8 1.509 1.502 0.284 0.287 0.571 0.429 CB 0.657 ? 6 1.861 1.399 0.578 0.275 0.800 0.600 O 0.608 ? Z: 12 7.477 1.701 0.214 0.420 0.909 0.364 CB 1.306 12 residues pruned to eliminate duplicates Z: 7 2.734 1.548 0.968 0.258 0.667 0.500 CB 0.725 Z: 8 5.597 1.698 0.270 0.446 0.714 0.571 CB 1.452 Z: 8 2.403 1.441 0.111 0.304 0.714 0.286 CB 0.988 Z: 10 3.966 1.594 0.384 0.358 0.556 0.444 N 1.257 Using tripeptides from previous cycle as seeds Z: 19 10.435 1.731 0.421 0.410 0.778 0.278 CB 1.413 8 residues pruned to eliminate duplicates Z: 7 8.527 1.688 0.483 0.751 1.000 0.667 CB 1.112 5 residues pruned to eliminate duplicates Z: 6 7.756 1.692 0.574 0.855 1.000 0.600 CB 0.961 6 residues pruned to eliminate duplicates Z: 7 6.300 1.641 0.530 0.740 0.833 0.667 CB 0.992 7 residues pruned to eliminate duplicates Z: 9 8.520 1.811 0.242 0.772 0.750 0.625 CB 1.403 8 residues pruned to eliminate duplicates Z: 7 8.603 1.958 0.261 0.811 1.000 0.833 CB 1.085 7 residues pruned to eliminate duplicates Z: 7 11.297 2.051 0.288 0.733 1.000 0.500 CB 1.415 9 residues pruned to eliminate duplicates Z: 10 9.043 1.558 0.412 0.742 1.000 0.556 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 4.838 1.711 0.340 0.457 0.667 0.167 CB 1.350 7 residues pruned to eliminate duplicates Z: 13 5.783 1.740 0.186 0.259 0.833 0.417 CB 1.279 13 residues pruned to eliminate duplicates Z: 13 7.162 1.781 0.424 0.290 0.750 0.417 N 1.376 13 residues pruned to eliminate duplicates Z: 6 4.732 1.680 0.223 0.421 0.800 0.600 N 1.398 6 residues pruned to eliminate duplicates Z: 11 5.266 1.638 0.637 0.289 0.700 0.100 CB 1.125 Z: 12 6.200 1.621 0.567 0.388 0.727 0.364 CB 1.139 11 residues pruned to eliminate duplicates Z: 8 3.190 1.549 0.486 0.638 0.571 0.286 CB 0.806 Z: 7 4.829 1.649 0.812 0.241 0.667 0.667 N 1.336 Z: 7 3.621 1.495 0.211 0.395 0.833 0.500 CB 1.095 7 residues pruned to eliminate duplicates Z: 6 4.154 1.732 0.439 0.405 0.600 0.200 CB 1.372 6 residues pruned to eliminate duplicates Z: 6 3.393 1.835 0.174 0.163 0.800 0.600 N 1.329 Z: 7 8.089 1.771 0.315 0.588 1.000 0.500 CB 1.304 Z: 8 4.964 1.603 0.284 0.535 0.857 0.571 CB 1.027 7 residues pruned to eliminate duplicates Z: 6 4.091 1.683 0.364 0.575 0.800 0.400 CB 0.927 8 residues pruned to eliminate duplicates Z: 10 4.731 1.521 0.075 0.448 0.889 0.667 N 1.145 5 residues pruned to eliminate duplicates Z: 8 5.065 1.632 -0.048 0.543 1.000 0.714 CB 1.181 7 residues pruned to eliminate duplicates Z: 6 5.108 1.679 0.040 0.739 1.000 0.600 CB 1.056 6 residues pruned to eliminate duplicates Z: 6 6.861 1.647 0.547 0.694 1.000 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 6 2.814 1.650 0.420 0.300 0.600 0.600 O 1.118 Z: 6 4.100 1.680 0.606 0.277 0.800 0.400 CB 1.093 5 residues pruned to eliminate duplicates Z: 11 6.195 1.718 0.316 0.604 0.900 0.300 CB 0.873 9 residues pruned to eliminate duplicates Z: 12 7.186 1.653 0.471 0.612 0.818 0.545 CB 0.979 11 residues pruned to eliminate duplicates Z: 9 4.240 1.719 -0.070 0.718 0.750 0.500 CB 1.027 9 residues pruned to eliminate duplicates Z: 15 7.586 1.612 0.437 0.486 0.857 0.500 N 1.036 14 residues pruned to eliminate duplicates Z: 7 11.317 1.845 0.407 0.869 1.000 0.833 CB 1.301 9 residues pruned to eliminate duplicates Z: 8 7.161 1.813 0.223 0.784 0.857 0.571 CB 1.109 8 residues pruned to eliminate duplicates Z: 16 6.316 1.636 0.278 0.374 0.733 0.267 CB 1.216 10 residues pruned to eliminate duplicates Z: 7 8.845 1.816 0.450 0.817 1.000 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 7 3.419 1.457 -0.085 0.640 1.000 0.667 CB 0.919 7 residues pruned to eliminate duplicates Z: 7 4.483 1.680 0.313 0.521 0.667 0.500 N 1.219 Z: 12 11.443 1.694 0.541 0.771 0.818 0.818 O 1.271 29 residues pruned to eliminate duplicates Z: 11 13.267 1.736 0.398 0.739 1.000 0.700 O 1.395 11 residues pruned to eliminate duplicates Z: 11 13.285 1.901 0.423 0.686 0.900 0.700 CB 1.454 11 residues pruned to eliminate duplicates Z: 10 10.999 1.825 0.553 0.573 0.889 0.667 N 1.356 10 residues pruned to eliminate duplicates Z: 12 12.317 1.803 0.565 0.564 0.909 0.636 CB 1.361 12 residues pruned to eliminate duplicates Z: 12 12.205 1.816 0.524 0.636 0.818 0.727 CB 1.430 12 residues pruned to eliminate duplicates Z: 11 16.211 1.864 0.550 0.781 1.000 0.800 CB 1.384 11 residues pruned to eliminate duplicates Z: 12 10.559 1.833 0.469 0.631 0.818 0.455 CB 1.278 12 residues pruned to eliminate duplicates Z: 12 7.586 1.723 0.410 0.388 0.818 0.545 CB 1.296 Z: 8 12.248 1.871 0.577 0.750 0.857 0.857 N 1.465 12 residues pruned to eliminate duplicates Z: 9 10.474 1.702 0.482 0.775 1.000 0.750 CB 1.152 9 residues pruned to eliminate duplicates Z: 7 5.742 1.750 0.174 0.655 0.833 0.667 CB 1.185 6 residues pruned to eliminate duplicates Z: 9 5.080 1.727 0.514 0.653 0.500 0.500 CB 1.191 7 residues pruned to eliminate duplicates Z: 10 6.721 1.652 0.356 0.663 0.778 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 7 6.691 1.869 0.345 0.653 0.833 0.667 CB 1.131 6 residues pruned to eliminate duplicates Z: 11 11.723 1.957 0.330 0.621 0.800 0.500 N 1.589 Z: 8 15.781 1.952 0.445 0.722 1.000 0.714 O 1.730 8 residues pruned to eliminate duplicates Z: 9 13.899 1.841 0.352 0.783 1.000 0.625 O 1.538 9 residues pruned to eliminate duplicates Z: 10 15.485 2.091 0.203 0.672 1.000 0.667 CB 1.751 10 residues pruned to eliminate duplicates Z: 10 14.518 2.009 0.325 0.593 1.000 0.556 CB 1.664 10 residues pruned to eliminate duplicates Z: 12 12.170 1.927 0.334 0.600 0.818 0.545 CB 1.586 12 residues pruned to eliminate duplicates Z: 12 10.414 1.886 0.168 0.555 0.909 0.545 CB 1.485 11 residues pruned to eliminate duplicates Z: 8 6.290 1.662 0.382 0.726 0.857 0.429 CB 0.985 6 residues pruned to eliminate duplicates Z: 6 4.322 1.700 0.344 0.703 0.800 0.600 CB 0.879 6 residues pruned to eliminate duplicates Z: 6 8.007 1.728 0.627 0.551 1.000 0.800 CB 1.212 7 residues pruned to eliminate duplicates Z: 8 11.595 1.834 0.371 0.851 1.000 0.429 CB 1.290 7 residues pruned to eliminate duplicates Z: 7 7.312 1.601 0.451 0.760 1.000 0.833 N 1.020 7 residues pruned to eliminate duplicates Z: 11 5.779 1.607 0.393 0.292 0.800 0.300 CB 1.288 11 residues pruned to eliminate duplicates Z: 10 6.023 1.669 0.462 0.567 0.889 0.778 CB 0.868 26 residues pruned to eliminate duplicates Z: 7 11.914 1.676 0.913 0.822 1.000 0.833 O 1.147 9 residues pruned to eliminate duplicates Z: 7 5.621 1.747 0.107 0.698 0.833 0.667 CB 1.189 7 residues pruned to eliminate duplicates Z: 8 13.061 1.930 0.417 0.814 1.000 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 9 12.159 1.881 0.269 0.821 1.000 0.875 CB 1.363 8 residues pruned to eliminate duplicates Z: 8 11.774 1.827 0.300 0.794 1.000 0.571 CB 1.447 7 residues pruned to eliminate duplicates Z: 10 12.447 1.806 0.345 0.810 1.000 0.778 CB 1.304 10 residues pruned to eliminate duplicates Z: 10 12.947 1.818 0.335 0.848 1.000 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 6 6.546 1.942 0.052 0.591 1.000 0.600 CB 1.313 Z: 6 6.586 2.002 0.065 0.763 0.800 0.200 CB 1.368 6 residues pruned to eliminate duplicates Z: 7 9.510 1.853 0.649 0.791 0.667 0.500 N 1.476 12 residues pruned to eliminate duplicates Z: 9 12.936 1.845 0.495 0.862 0.875 0.625 CB 1.391 16 residues pruned to eliminate duplicates Z: 9 14.402 1.810 0.512 0.867 1.000 0.750 CB 1.362 18 residues pruned to eliminate duplicates Z: 8 8.269 1.857 0.608 0.857 0.714 0.714 CB 1.081 8 residues pruned to eliminate duplicates Z: 11 5.318 1.885 0.143 0.299 0.700 0.300 CB 1.396 11 residues pruned to eliminate duplicates Z: 10 4.889 1.795 -0.051 0.355 0.889 0.444 CB 1.260 3 residues pruned to eliminate duplicates Z: 11 6.822 1.541 0.772 0.410 0.800 0.400 N 1.084 11 residues pruned to eliminate duplicates Z: 11 13.032 2.130 0.231 0.508 0.900 0.400 CB 1.731 17 residues pruned to eliminate duplicates Z: 10 10.172 1.909 0.244 0.815 0.889 0.667 CB 1.221 12 residues pruned to eliminate duplicates Z: 9 13.348 2.065 0.133 0.849 1.000 0.875 CB 1.496 9 residues pruned to eliminate duplicates Z: 11 11.716 2.133 0.241 0.414 0.900 0.500 N 1.701 11 residues pruned to eliminate duplicates Z: 14 16.869 2.072 0.240 0.626 0.923 0.615 CB 1.753 12 residues pruned to eliminate duplicates Z: 9 11.684 1.887 0.544 0.804 0.750 0.500 CB 1.450 9 residues pruned to eliminate duplicates Z: 12 11.604 1.669 0.453 0.739 0.909 0.545 CB 1.281 11 residues pruned to eliminate duplicates Z: 6 5.034 1.616 0.188 0.753 0.800 0.800 O 1.170 Z: 7 6.418 1.578 0.495 0.679 1.000 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 6 7.499 1.874 0.352 0.486 1.000 0.600 O 1.342 6 residues pruned to eliminate duplicates Z: 8 7.675 1.836 0.305 0.587 1.000 0.429 CB 1.114 6 residues pruned to eliminate duplicates Z: 7 7.386 1.492 0.649 0.461 1.000 0.333 CA 1.275 5 residues pruned to eliminate duplicates Z: 6 5.872 1.653 0.298 0.413 1.000 0.800 N 1.341 6 residues pruned to eliminate duplicates Z: 9 11.531 1.943 0.766 0.650 0.875 0.625 CB 1.181 Z: 6 9.143 2.238 0.466 0.752 0.800 0.600 CB 1.245 6 residues pruned to eliminate duplicates Z: 19 11.286 1.994 0.148 0.487 0.944 0.556 CB 1.246 39 residues pruned to eliminate duplicates Z: 9 4.801 1.942 0.162 0.696 0.875 0.250 CB 0.719 9 residues pruned to eliminate duplicates Z: 10 6.192 1.953 0.526 0.695 0.778 0.556 CB 0.745 10 residues pruned to eliminate duplicates Z: 22 7.443 1.810 0.244 0.406 0.714 0.429 CB 1.116 29 residues pruned to eliminate duplicates Z: 16 9.030 1.920 0.338 0.534 0.867 0.667 CB 1.013 16 residues pruned to eliminate duplicates Z: 24 9.978 1.727 0.445 0.620 0.870 0.565 CB 0.856 16 residues pruned to eliminate duplicates Z: 9 9.836 1.860 0.389 0.811 0.875 0.875 CB 1.174 9 residues pruned to eliminate duplicates Z: 7 8.875 1.863 0.609 0.480 0.833 0.667 CB 1.480 7 residues pruned to eliminate duplicates Z: 8 10.252 1.749 0.633 0.835 0.857 0.714 CB 1.186 8 residues pruned to eliminate duplicates Z: 12 8.584 1.927 0.143 0.750 1.000 0.545 CB 0.940 12 residues pruned to eliminate duplicates Z: 7 11.797 1.823 0.716 0.839 0.833 0.833 CB 1.380 7 residues pruned to eliminate duplicates Z: 10 4.629 1.711 0.068 0.667 0.778 0.778 CB 0.930 10 residues pruned to eliminate duplicates Z: 13 4.673 1.764 -0.013 0.455 0.833 0.333 CB 0.973 13 residues pruned to eliminate duplicates Z: 13 11.954 2.024 0.149 0.595 0.917 0.417 CB 1.478 19 residues pruned to eliminate duplicates Z: 9 9.074 1.885 0.341 0.718 0.875 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 19 8.461 1.932 -0.015 0.403 0.944 0.444 CB 1.229 19 residues pruned to eliminate duplicates Z: 8 10.406 1.854 0.484 0.554 1.000 0.286 N 1.356 9 residues pruned to eliminate duplicates Z: 6 6.471 1.562 0.081 0.874 1.000 0.800 CB 1.247 13 residues pruned to eliminate duplicates Z: 11 4.769 1.911 0.101 0.301 0.700 0.400 CB 1.279 11 residues pruned to eliminate duplicates Z: 24 8.897 1.858 0.081 0.316 0.870 0.391 CB 1.301 24 residues pruned to eliminate duplicates Z: 20 5.944 1.733 -0.017 0.300 0.789 0.579 CB 1.267 7 residues pruned to eliminate duplicates Z: 9 6.598 1.811 0.018 0.739 0.875 0.875 O 1.167 Z: 10 9.261 1.764 0.329 0.763 0.889 0.778 O 1.173 23 residues pruned to eliminate duplicates Z: 11 9.675 1.588 0.544 0.723 1.000 0.700 CB 1.020 11 residues pruned to eliminate duplicates Z: 8 5.508 1.631 0.245 0.505 0.857 0.571 CB 1.191 Z: 8 13.290 1.785 0.605 0.793 1.000 0.429 N 1.356 17 residues pruned to eliminate duplicates Z: 12 14.141 1.819 0.261 0.855 1.000 0.818 O 1.372 12 residues pruned to eliminate duplicates Z: 12 16.661 1.838 0.498 0.679 1.000 0.545 N 1.548 12 residues pruned to eliminate duplicates Z: 8 7.644 1.780 0.684 0.519 0.714 0.714 O 1.325 8 residues pruned to eliminate duplicates Z: 8 7.546 1.845 0.944 0.615 0.571 0.571 N 1.248 8 residues pruned to eliminate duplicates Z: 15 12.935 1.785 0.706 0.420 0.857 0.357 CB 1.440 15 residues pruned to eliminate duplicates Z: 9 6.545 1.716 0.904 0.687 0.750 0.625 N 0.796 8 residues pruned to eliminate duplicates Z: 14 12.449 1.852 0.373 0.622 0.923 0.615 CB 1.310 14 residues pruned to eliminate duplicates Z: 13 7.726 1.794 0.351 0.682 0.833 0.333 CB 0.934 13 residues pruned to eliminate duplicates Z: 11 11.381 1.832 0.556 0.647 0.900 0.600 CB 1.223 9 residues pruned to eliminate duplicates Z: 14 11.199 1.882 0.505 0.641 0.846 0.692 CB 1.135 14 residues pruned to eliminate duplicates Z: 15 10.168 1.870 0.458 0.552 0.786 0.357 CB 1.206 15 residues pruned to eliminate duplicates Z: 15 6.270 1.764 0.229 0.444 0.786 0.357 CB 1.043 15 residues pruned to eliminate duplicates Z: 13 7.994 1.881 0.020 0.509 0.917 0.583 CB 1.301 13 residues pruned to eliminate duplicates Z: 14 8.308 1.940 0.214 0.464 0.769 0.538 CB 1.320 14 residues pruned to eliminate duplicates Z: 14 11.297 1.938 0.216 0.661 0.846 0.462 CB 1.353 14 residues pruned to eliminate duplicates Z: 16 12.066 1.838 0.391 0.521 0.867 0.400 CB 1.377 16 residues pruned to eliminate duplicates Z: 10 8.256 1.737 0.119 0.655 1.000 0.667 CB 1.227 10 residues pruned to eliminate duplicates Z: 8 7.620 1.657 0.375 0.699 0.857 0.714 O 1.229 Z: 10 9.486 1.697 0.262 0.730 1.000 0.444 CB 1.200 8 residues pruned to eliminate duplicates Z: 9 9.968 1.701 0.475 0.697 0.875 0.750 N 1.342 10 residues pruned to eliminate duplicates Z: 8 13.416 1.822 0.733 0.819 1.000 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 8 10.097 1.810 0.458 0.730 1.000 0.429 CB 1.175 8 residues pruned to eliminate duplicates Z: 11 8.229 1.638 0.524 0.547 0.900 0.500 CB 1.105 9 residues pruned to eliminate duplicates Z: 8 9.661 1.791 0.477 0.741 1.000 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 9 11.427 1.953 0.412 0.663 0.875 0.750 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 13.206 2.076 0.242 0.860 1.000 1.000 CB 1.423 9 residues pruned to eliminate duplicates Z: 7 16.771 2.033 0.719 0.894 1.000 0.833 CB 1.406 7 residues pruned to eliminate duplicates Z: 8 12.568 2.058 0.237 0.900 1.000 1.000 CB 1.333 8 residues pruned to eliminate duplicates Z: 9 11.819 2.055 0.251 0.739 1.000 1.000 CB 1.312 9 residues pruned to eliminate duplicates Z: 10 10.516 1.934 0.228 0.748 0.889 0.667 CB 1.330 10 residues pruned to eliminate duplicates Z: 10 12.435 1.916 0.226 0.773 1.000 0.667 CB 1.386 10 residues pruned to eliminate duplicates Z: 6 3.075 1.623 0.251 0.258 0.800 0.400 CB 1.116 6 residues pruned to eliminate duplicates Z: 10 9.467 1.865 0.492 0.378 0.889 0.667 CB 1.453 Z: 12 7.637 1.584 0.281 0.712 0.727 0.455 CB 1.288 19 residues pruned to eliminate duplicates Z: 9 7.167 1.782 0.034 0.688 0.875 0.375 CB 1.323 10 residues pruned to eliminate duplicates Z: 9 6.083 1.573 0.723 0.580 0.750 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 9 6.646 1.858 0.656 0.373 0.625 0.375 N 1.401 8 residues pruned to eliminate duplicates Z: 6 7.457 1.632 0.983 0.407 1.000 0.400 N 1.137 6 residues pruned to eliminate duplicates 286 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 8 D: 6 E: 7 F: 6 G: 10 H: 12 I: 12 J: 27 K: 12 L: 8 M: 11 N: 10 O: 15 P: 8 Q: 34 R: 16 S: 12 T: 16 U: 11 V: 8 W: 12 X: 6 CC for partial structure against native data = 15.69 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.411, Connect. = 0.579 for dens.mod. cycle 1 = 0.300, Contrast = 0.474, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2528 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 628 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.627 1.878 0.548 0.823 0.750 0.625 CB 1.302 B: 13 10.660 1.973 0.264 0.623 0.917 0.500 CB 1.199 C: 7 4.876 1.663 0.082 0.721 1.000 0.667 CB 0.907 6 residues pruned to eliminate duplicates D: 11 11.258 2.048 0.157 0.597 0.900 0.500 CB 1.523 E: 6 2.937 2.060 0.417 0.290 0.400 0.400 CB 1.426 F: 11 11.963 1.805 0.210 0.776 1.000 0.900 CB 1.358 G: 7 4.140 1.614 0.503 0.372 0.667 0.667 CB 1.198 H: 14 6.292 1.768 0.500 0.333 0.692 0.385 CB 1.140 14 residues pruned to eliminate duplicates I: 20 7.430 1.746 0.512 0.280 0.684 0.474 CB 1.210 J: 7 2.975 1.911 -0.130 0.388 0.667 0.333 CB 1.234 K: 10 7.594 1.664 0.439 0.735 0.889 0.778 CB 0.964 10 residues pruned to eliminate duplicates L: 21 7.755 1.850 0.309 0.477 0.750 0.450 CB 0.977 M: 11 7.676 1.940 0.425 0.398 0.900 0.400 CB 1.087 11 residues pruned to eliminate duplicates N: 8 12.058 1.849 0.871 0.897 1.000 0.857 CB 0.943 O: 13 9.692 1.864 0.394 0.542 0.833 0.500 CB 1.240 11 residues pruned to eliminate duplicates P: 7 6.303 1.812 0.563 0.447 0.833 0.500 CB 1.151 Q: 10 6.323 1.848 0.102 0.578 0.778 0.556 CB 1.234 6 residues pruned to eliminate duplicates R: 6 5.407 1.982 0.507 0.645 0.800 0.800 CB 0.884 S: 6 4.121 1.558 0.425 0.806 1.000 0.600 CB 0.635 T: 12 7.004 1.839 0.359 0.323 0.909 0.273 O 1.130 12 residues pruned to eliminate duplicates U: 8 5.617 1.689 0.311 0.632 0.714 0.714 CB 1.186 V: 16 5.902 1.824 0.327 0.324 0.667 0.533 CB 1.146 16 residues pruned to eliminate duplicates W: 8 7.575 1.774 0.332 0.878 1.000 0.857 CB 0.879 8 residues pruned to eliminate duplicates X: 7 4.690 1.805 -0.016 0.655 1.000 0.667 CB 0.933 Y: 6 6.047 1.896 0.467 0.721 0.800 0.400 CB 0.995 Z: 9 4.728 1.552 0.759 0.759 0.625 0.375 CB 0.778 9 residues pruned to eliminate duplicates Z: 12 5.568 1.749 -0.003 0.337 0.818 0.636 CB 1.406 Z: 6 3.160 1.450 1.282 0.592 0.600 0.400 CB 0.652 Z: 11 7.141 1.812 0.117 0.585 0.700 0.600 O 1.469 Z: 6 4.779 1.598 0.145 0.701 1.000 0.400 N 0.972 6 residues pruned to eliminate duplicates Z: 7 6.829 1.888 0.182 0.717 0.833 0.500 CB 1.232 Z: 9 5.540 1.874 -0.236 0.704 0.875 0.625 CB 1.299 Z: 11 5.101 1.963 0.238 0.491 0.600 0.400 CB 1.116 11 residues pruned to eliminate duplicates Z: 7 5.219 1.739 0.115 0.645 0.833 0.667 CB 1.151 Z: 7 10.376 1.908 0.344 0.865 0.833 0.667 CB 1.453 Z: 10 9.056 1.789 0.268 0.903 1.000 1.000 CB 0.948 Z: 7 4.325 1.749 0.554 0.404 0.833 0.500 CB 0.862 Z: 7 5.796 1.585 0.536 0.345 1.000 0.500 CB 1.151 Z: 7 5.345 1.962 0.187 0.460 0.667 0.500 CB 1.464 Z: 19 13.130 1.656 0.595 0.822 0.944 0.889 CB 0.938 20 residues pruned to eliminate duplicates Z: 6 2.146 1.457 0.341 0.299 0.800 0.600 CB 0.768 Z: 6 7.095 1.839 0.373 0.800 0.800 0.800 O 1.208 Z: 10 3.293 1.369 0.530 0.274 0.778 0.556 N 0.871 Z: 10 7.231 1.893 0.163 0.777 1.000 0.667 CB 0.857 7 residues pruned to eliminate duplicates Z: 14 5.143 1.739 0.319 0.221 0.692 0.308 CB 1.245 Z: 6 3.312 1.806 -0.310 0.721 1.000 0.600 N 0.975 Z: 6 4.738 1.870 -0.005 0.528 0.800 0.600 CB 1.384 Z: 11 7.013 1.784 0.063 0.457 0.800 0.500 CB 1.527 11 residues pruned to eliminate duplicates Z: 9 6.558 1.678 0.726 0.534 0.750 0.375 CB 1.032 Z: 12 4.846 1.422 0.346 0.296 0.818 0.455 N 1.171 Z: 6 6.426 1.742 0.428 0.461 0.800 0.600 N 1.503 Z: 8 4.139 1.607 0.045 0.434 1.000 0.571 CB 0.997 Z: 7 3.853 1.456 0.190 0.551 0.833 0.667 O 1.036 Z: 6 2.713 1.959 -0.457 0.831 0.800 0.400 CB 1.071 Z: 6 4.049 1.416 1.090 0.424 0.600 0.400 CB 1.103 Z: 6 5.122 1.778 0.740 0.481 0.600 0.600 CB 1.259 6 residues pruned to eliminate duplicates Z: 8 4.100 1.555 0.009 0.434 1.000 0.571 C 1.058 Z: 6 4.159 1.778 0.488 0.555 0.800 0.600 CB 0.833 Z: 9 3.035 1.530 0.723 0.424 0.500 0.375 CB 0.881 Z: 8 7.589 1.684 0.424 0.491 1.000 0.714 CB 1.208 5 residues pruned to eliminate duplicates Z: 12 7.807 1.736 0.324 0.391 1.000 0.636 CB 1.150 12 residues pruned to eliminate duplicates Z: 11 5.386 1.400 0.591 0.338 0.800 0.200 CB 1.140 Z: 7 3.526 1.666 0.294 0.362 0.667 0.333 CB 1.162 Z: 8 3.773 1.589 0.178 0.360 0.857 0.286 CB 1.034 Z: 7 6.702 1.492 0.292 0.698 1.000 0.500 CB 1.185 Z: 8 5.147 1.843 0.504 0.844 0.857 0.857 CB 0.609 8 residues pruned to eliminate duplicates Z: 18 14.285 1.698 0.595 0.790 0.941 0.706 CB 1.053 19 residues pruned to eliminate duplicates 7 1.716 1.749 -0.378 0.346 0.667 0.500 CB 1.142 ? Z: 6 4.061 1.745 0.370 0.305 0.800 0.600 O 1.180 Z: 6 5.845 1.794 0.158 0.870 1.000 1.000 CB 0.919 Z: 8 5.135 1.715 0.462 0.519 0.571 0.429 O 1.330 Z: 7 4.253 1.789 0.237 0.431 0.833 0.333 CB 1.011 9 residues pruned to eliminate duplicates Z: 15 4.570 1.492 0.343 0.151 0.786 0.357 CB 1.191 Z: 7 2.511 1.669 0.013 0.409 0.500 0.500 CB 1.335 Z: 8 3.749 1.460 0.423 0.289 0.714 0.429 N 1.209 Z: 7 14.018 2.001 0.598 0.907 1.000 1.000 CB 1.272 7 residues pruned to eliminate duplicates Z: 9 2.906 1.377 0.133 0.339 0.750 0.625 N 1.046 Z: 7 3.808 1.357 0.186 0.421 0.833 0.500 N 1.259 Z: 8 5.237 1.746 0.454 0.292 0.714 0.571 N 1.378 Z: 7 3.488 1.521 -0.091 0.729 1.000 0.667 CB 0.838 Z: 6 3.777 1.945 0.091 0.394 0.600 0.600 CB 1.484 Z: 7 11.036 1.700 0.866 0.859 0.833 0.667 CB 1.255 Z: 8 10.414 1.780 0.533 0.651 1.000 0.571 CB 1.253 Z: 12 3.627 1.398 0.562 0.375 0.636 0.636 CB 0.899 Z: 7 7.959 1.932 0.618 0.287 0.833 0.500 CB 1.584 8 1.228 1.363 0.625 0.347 0.714 0.429 N 0.346 ? Z: 7 8.966 1.797 0.174 0.719 1.000 0.833 O 1.424 5 residues pruned to eliminate duplicates Z: 6 3.988 1.693 0.452 0.480 0.600 0.400 CB 1.234 Z: 8 2.951 1.838 0.415 0.809 0.714 0.714 CB 0.459 8 residues pruned to eliminate duplicates 7 1.991 1.659 -0.046 0.262 0.667 0.500 CB 1.012 ? 6 1.969 1.429 0.236 0.301 0.600 0.400 CB 1.038 ? 6 1.729 1.495 0.024 0.284 0.800 0.400 O 0.805 ? Z: 6 4.124 1.656 0.184 0.789 1.000 0.600 CB 0.730 6 residues pruned to eliminate duplicates Z: 6 4.230 1.660 0.012 0.516 0.800 0.600 CB 1.386 Z: 18 4.845 1.568 0.528 0.218 0.765 0.235 CB 0.893 Z: 7 2.213 1.396 0.532 0.249 0.833 0.500 N 0.677 Z: 14 3.937 1.384 0.528 0.242 0.769 0.308 CB 0.904 Z: 6 6.838 1.688 0.462 0.694 0.800 0.600 CB 1.297 Z: 6 5.392 1.686 0.198 0.327 1.000 0.600 N 1.444 Z: 11 5.819 1.897 0.227 0.750 1.000 0.700 CB 0.632 6 residues pruned to eliminate duplicates Z: 8 4.580 1.748 0.421 0.306 0.857 0.286 CB 1.009 Z: 9 6.193 1.761 0.249 0.511 0.750 0.500 N 1.312 Z: 10 5.529 1.630 0.560 0.387 0.667 0.556 CB 1.226 Z: 6 2.502 1.295 0.494 0.299 0.800 0.400 O 0.904 Z: 6 3.840 1.795 0.157 0.437 0.800 0.800 O 1.104 Z: 7 9.503 1.922 0.619 0.837 1.000 0.833 CB 0.933 7 residues pruned to eliminate duplicates Z: 7 6.095 1.788 1.012 0.863 0.833 0.667 CB 0.609 Z: 9 5.512 1.504 0.563 0.423 0.750 0.500 CB 1.197 8 residues pruned to eliminate duplicates Z: 9 6.886 1.771 0.230 0.490 0.750 0.375 CB 1.505 15 residues pruned to eliminate duplicates Z: 6 6.144 1.628 0.742 0.698 0.600 0.400 N 1.348 Z: 7 3.774 1.623 0.471 0.483 0.500 0.500 N 1.313 6 1.471 1.495 0.068 0.293 0.800 0.400 O 0.649 ? Z: 6 2.596 1.654 0.258 0.452 0.600 0.400 CB 0.976 Z: 12 8.608 1.835 0.229 0.430 0.909 0.727 CB 1.361 18 residues pruned to eliminate duplicates Z: 10 7.778 1.773 0.156 0.777 0.778 0.444 CB 1.273 6 residues pruned to eliminate duplicates Z: 8 2.837 1.402 0.709 0.471 0.571 0.571 N 0.807 Z: 14 8.183 1.690 0.287 0.427 0.923 0.538 CB 1.220 Z: 12 9.451 1.751 0.554 0.513 0.818 0.545 CB 1.264 12 residues pruned to eliminate duplicates Z: 7 3.775 1.638 0.130 0.456 0.833 0.333 N 1.045 6 residues pruned to eliminate duplicates Z: 7 2.619 1.535 0.851 0.214 0.500 0.167 O 1.054 Z: 7 4.499 1.482 0.365 0.366 0.833 0.333 N 1.258 Z: 20 8.275 1.895 0.165 0.429 0.789 0.737 CB 1.172 20 residues pruned to eliminate duplicates Z: 14 3.150 1.666 0.344 0.544 0.769 0.538 CB 0.486 8 1.717 1.711 0.081 0.335 0.714 0.429 CB 0.588 ? Z: 9 6.491 1.877 0.670 0.407 1.000 0.500 CB 0.807 6 1.597 1.230 0.808 0.293 0.600 0.400 CB 0.674 ? Z: 11 9.416 1.834 0.409 0.628 0.800 0.600 CB 1.276 11 residues pruned to eliminate duplicates Z: 6 2.677 1.814 -0.197 0.467 0.800 0.400 N 1.063 Z: 9 4.041 1.460 0.637 0.432 0.625 0.375 CB 1.027 Z: 7 3.951 1.720 0.540 0.261 0.833 0.667 CB 0.960 7 1.917 1.362 0.796 0.242 0.667 0.167 CB 0.647 ? Z: 7 5.609 1.667 0.642 0.244 0.833 0.333 O 1.349 Z: 10 3.979 1.582 0.239 0.328 0.778 0.556 O 1.051 Z: 8 7.797 1.852 0.036 0.497 1.000 0.429 CB 1.541 8 residues pruned to eliminate duplicates Z: 12 3.681 1.592 0.285 0.211 0.727 0.364 CB 1.049 12 residues pruned to eliminate duplicates Z: 7 4.442 1.613 0.526 0.248 0.833 0.500 N 1.182 Z: 8 6.226 1.917 0.251 0.568 0.714 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 8 2.599 1.592 0.394 0.350 0.571 0.286 CB 0.910 8 residues pruned to eliminate duplicates Z: 6 3.180 1.505 0.555 0.410 0.800 0.800 CB 0.835 Z: 8 5.330 1.712 0.581 0.481 0.857 0.429 CB 0.885 Z: 10 4.724 1.591 0.559 0.386 0.667 0.333 CB 1.074 Z: 9 5.557 1.421 0.644 0.693 1.000 0.625 CB 0.705 Z: 7 6.128 1.633 0.894 0.400 0.667 0.333 N 1.349 Z: 8 6.399 1.484 0.561 0.849 0.857 0.429 CB 0.903 Z: 7 2.387 1.301 0.219 0.238 1.000 0.667 N 0.833 Z: 7 2.769 1.718 0.245 0.368 0.667 0.667 CB 0.913 Z: 7 3.479 1.303 0.672 0.519 0.833 0.500 O 0.768 Z: 6 3.677 1.568 0.235 0.347 1.000 0.600 O 1.002 Z: 9 3.072 1.447 0.714 0.321 0.500 0.375 N 1.066 9 residues pruned to eliminate duplicates Z: 14 7.360 1.793 0.492 0.531 0.923 0.538 CB 0.801 Z: 6 2.217 1.392 0.155 0.398 0.800 0.600 CB 0.858 Z: 7 4.149 1.505 0.201 0.484 0.833 0.500 N 1.143 Z: 7 6.946 1.985 0.063 0.571 0.833 0.833 CB 1.506 6 residues pruned to eliminate duplicates Z: 7 7.167 1.619 0.649 0.721 0.833 0.333 CB 1.077 Z: 9 5.717 1.662 0.470 0.295 0.750 0.250 O 1.387 Z: 7 2.752 1.353 0.328 0.782 0.667 0.667 CB 0.732 Z: 7 3.163 1.586 0.304 0.219 0.667 0.667 N 1.303 Z: 7 4.961 1.667 0.076 0.747 0.833 0.667 CB 1.087 Z: 6 4.151 1.697 0.505 0.286 1.000 0.400 CB 0.925 6 residues pruned to eliminate duplicates 9 1.377 1.385 0.302 0.202 0.625 0.500 CB 0.615 ? Z: 9 5.219 1.754 0.243 0.326 0.875 0.625 CB 1.172 6 residues pruned to eliminate duplicates Z: 6 2.856 1.618 0.102 0.394 0.800 0.800 CB 1.002 Z: 6 2.046 1.264 0.146 0.291 0.800 0.400 O 0.998 Z: 6 4.951 1.395 0.434 0.470 1.000 0.800 CB 1.141 Z: 6 4.876 1.721 0.229 0.443 1.000 0.600 CB 1.093 Z: 14 8.660 1.785 0.483 0.659 1.000 0.692 CB 0.783 7 residues pruned to eliminate duplicates Z: 7 6.667 1.720 0.524 0.603 0.667 0.500 CB 1.412 7 residues pruned to eliminate duplicates Z: 11 2.479 1.307 0.588 0.203 0.800 0.200 CB 0.672 Z: 13 7.665 1.635 0.332 0.404 0.833 0.500 N 1.349 Z: 8 2.673 1.597 0.181 0.278 0.571 0.286 CB 1.205 Z: 7 2.285 1.646 1.138 0.463 0.500 0.333 CB 0.550 Z: 12 2.712 1.462 0.275 0.287 0.545 0.273 N 1.021 12 residues pruned to eliminate duplicates Z: 10 10.445 1.656 0.294 0.859 1.000 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 8 5.544 1.830 0.533 0.227 0.714 0.429 CB 1.439 Z: 7 2.888 1.385 0.587 0.244 0.667 0.500 N 1.082 6 1.150 1.235 0.598 0.301 0.600 0.600 CB 0.542 ? Z: 9 2.157 1.527 0.032 0.220 0.625 0.250 N 1.075 Z: 6 5.098 1.780 0.740 0.100 0.800 0.600 O 1.534 4 residues pruned to eliminate duplicates Z: 10 4.115 1.485 0.636 0.775 0.889 0.778 CB 0.499 10 residues pruned to eliminate duplicates Z: 15 5.437 1.446 0.529 0.202 0.857 0.500 CB 1.093 Z: 8 4.029 1.682 0.290 0.413 0.714 0.571 O 1.076 Z: 6 2.338 1.431 0.394 0.432 0.600 0.600 CB 0.938 Z: 9 7.632 1.696 0.721 0.530 0.875 0.500 N 1.026 Z: 14 3.156 1.499 0.376 0.174 0.692 0.385 CB 0.910 Using tripeptides from previous cycle as seeds Z: 6 3.534 1.744 0.239 0.371 0.800 0.400 N 1.049 6 residues pruned to eliminate duplicates Z: 16 5.261 1.549 0.311 0.283 0.733 0.267 N 1.166 6 residues pruned to eliminate duplicates Z: 7 7.538 1.728 0.644 0.714 0.833 0.500 CB 1.071 8 residues pruned to eliminate duplicates Z: 8 6.271 1.658 0.540 0.738 0.714 0.714 CB 1.050 8 residues pruned to eliminate duplicates Z: 12 9.263 1.911 0.227 0.417 0.909 0.364 CB 1.428 12 residues pruned to eliminate duplicates Z: 6 3.512 1.604 -0.328 0.661 1.000 0.800 N 1.255 6 residues pruned to eliminate duplicates Z: 10 8.020 1.897 -0.177 0.658 0.889 0.444 CB 1.664 10 residues pruned to eliminate duplicates Z: 12 9.237 1.850 0.197 0.502 0.909 0.364 CB 1.380 12 residues pruned to eliminate duplicates Z: 6 4.067 1.733 0.238 0.704 0.600 0.400 CB 1.174 6 residues pruned to eliminate duplicates Z: 13 7.663 1.789 0.201 0.463 0.917 0.583 CB 1.166 13 residues pruned to eliminate duplicates Z: 11 9.473 1.891 0.325 0.466 0.900 0.400 CB 1.374 11 residues pruned to eliminate duplicates Z: 13 8.631 1.812 0.334 0.367 0.917 0.333 CB 1.297 13 residues pruned to eliminate duplicates Z: 8 3.664 1.526 0.130 0.424 0.714 0.429 N 1.217 7 residues pruned to eliminate duplicates Z: 6 4.244 1.866 -0.054 0.435 0.800 0.400 N 1.437 6 residues pruned to eliminate duplicates Z: 10 4.739 1.730 0.172 0.426 0.667 0.556 CB 1.262 11 residues pruned to eliminate duplicates Z: 6 2.690 1.437 0.275 0.144 1.000 0.600 O 1.019 Z: 18 5.301 1.525 0.287 0.255 0.765 0.294 CB 1.134 12 residues pruned to eliminate duplicates Z: 6 4.196 1.611 0.115 0.370 1.000 0.400 N 1.201 Z: 6 3.959 1.868 0.393 0.100 0.800 0.200 CB 1.417 11 residues pruned to eliminate duplicates Z: 6 3.131 1.478 0.144 0.316 1.000 0.400 O 1.015 4 residues pruned to eliminate duplicates Z: 9 12.313 1.921 0.446 0.770 0.875 0.500 CB 1.411 9 residues pruned to eliminate duplicates Z: 9 12.899 1.867 0.397 0.821 1.000 0.625 CB 1.323 9 residues pruned to eliminate duplicates Z: 9 8.714 1.713 0.497 0.716 0.875 0.500 CB 1.129 9 residues pruned to eliminate duplicates Z: 7 8.305 1.969 0.572 0.674 0.833 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 7 13.534 1.949 0.588 0.786 1.000 0.667 CB 1.389 8 residues pruned to eliminate duplicates Z: 9 10.674 1.893 0.366 0.797 0.750 0.625 CB 1.500 9 residues pruned to eliminate duplicates Z: 9 8.409 1.701 0.084 0.774 1.000 0.625 N 1.266 9 residues pruned to eliminate duplicates Z: 8 9.470 1.728 0.734 0.589 0.857 0.429 CB 1.280 8 residues pruned to eliminate duplicates Z: 11 5.592 1.779 0.637 0.153 0.600 0.200 N 1.552 Z: 8 5.337 1.723 0.397 0.519 0.714 0.286 CB 1.152 Z: 16 2.977 1.659 0.101 0.162 0.600 0.200 CB 1.059 8 residues pruned to eliminate duplicates Z: 8 2.549 1.946 0.167 0.283 0.571 0.429 CB 0.948 8 residues pruned to eliminate duplicates Z: 7 3.107 1.998 -0.055 0.377 0.667 0.333 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 3.407 1.896 0.262 0.321 0.600 0.400 CB 1.292 5 residues pruned to eliminate duplicates Z: 6 3.906 1.552 0.310 0.574 1.000 0.400 CB 0.799 4 residues pruned to eliminate duplicates Z: 10 5.826 1.718 -0.043 0.591 1.000 0.778 CB 1.083 Z: 6 4.015 1.713 -0.217 0.578 1.000 0.600 CB 1.242 6 residues pruned to eliminate duplicates Z: 6 4.087 1.749 0.315 0.695 1.000 0.400 CB 0.665 6 residues pruned to eliminate duplicates Z: 10 4.865 1.657 0.507 0.442 0.778 0.556 CB 0.887 10 residues pruned to eliminate duplicates Z: 9 7.653 1.636 0.205 0.850 1.000 1.000 CB 1.017 Z: 9 5.909 1.627 0.339 0.629 0.875 0.750 CB 0.971 9 residues pruned to eliminate duplicates Z: 11 6.660 1.685 0.421 0.428 0.800 0.100 N 1.185 10 residues pruned to eliminate duplicates Z: 11 13.865 1.623 0.890 0.738 0.900 0.500 CB 1.283 16 residues pruned to eliminate duplicates Z: 9 10.246 1.802 0.693 0.622 0.750 0.375 O 1.412 9 residues pruned to eliminate duplicates Z: 11 7.985 1.835 0.535 0.288 0.800 0.300 N 1.422 11 residues pruned to eliminate duplicates Z: 9 6.811 1.910 0.544 0.391 0.625 0.375 N 1.467 9 residues pruned to eliminate duplicates Z: 24 10.926 1.830 0.427 0.327 0.696 0.391 O 1.515 33 residues pruned to eliminate duplicates Z: 6 3.987 1.690 0.346 0.209 0.800 0.400 O 1.382 6 residues pruned to eliminate duplicates Z: 13 7.948 1.928 0.238 0.396 0.750 0.250 O 1.430 13 residues pruned to eliminate duplicates Z: 6 4.115 1.853 0.022 0.473 1.000 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 20 9.917 1.852 0.269 0.328 0.842 0.316 CB 1.389 27 residues pruned to eliminate duplicates Z: 7 3.364 1.587 0.811 0.193 0.500 0.333 CB 1.378 7 residues pruned to eliminate duplicates Z: 16 9.839 1.862 0.484 0.321 0.933 0.533 CB 1.200 20 residues pruned to eliminate duplicates Z: 6 4.405 1.799 0.760 0.271 0.800 0.200 CB 1.009 6 residues pruned to eliminate duplicates Z: 16 8.219 1.947 0.248 0.288 0.867 0.533 CB 1.280 16 residues pruned to eliminate duplicates Z: 10 12.487 2.055 0.547 0.501 0.889 0.222 O 1.472 7 residues pruned to eliminate duplicates Z: 6 2.040 1.799 0.199 0.288 0.400 0.200 O 1.341 6 residues pruned to eliminate duplicates Z: 8 5.270 1.987 0.506 0.247 0.571 0.429 N 1.558 8 residues pruned to eliminate duplicates Z: 9 10.568 2.069 0.175 0.508 0.875 0.375 O 1.743 9 residues pruned to eliminate duplicates Z: 13 9.592 1.840 0.437 0.426 0.750 0.250 O 1.507 13 residues pruned to eliminate duplicates Z: 9 12.587 2.095 0.365 0.670 0.750 0.500 CB 1.774 8 residues pruned to eliminate duplicates Z: 8 16.588 1.943 0.564 0.849 1.000 0.714 CB 1.530 11 residues pruned to eliminate duplicates Z: 8 14.993 1.934 0.576 0.756 1.000 0.429 N 1.481 8 residues pruned to eliminate duplicates Z: 11 12.256 2.003 0.215 0.575 0.900 0.300 N 1.647 11 residues pruned to eliminate duplicates Z: 10 9.230 1.673 0.436 0.679 0.778 0.556 N 1.396 10 residues pruned to eliminate duplicates Z: 6 7.409 1.853 0.129 0.789 1.000 0.600 CB 1.229 12 residues pruned to eliminate duplicates Z: 9 7.413 1.595 0.234 0.770 1.000 0.625 CB 1.049 8 residues pruned to eliminate duplicates Z: 7 8.684 1.817 0.393 0.769 1.000 0.667 CB 1.103 8 residues pruned to eliminate duplicates Z: 7 6.642 1.740 0.179 0.758 0.833 0.333 CB 1.261 6 residues pruned to eliminate duplicates Z: 6 9.769 1.933 0.347 0.775 1.000 0.800 CB 1.316 6 residues pruned to eliminate duplicates Z: 6 5.460 2.067 0.177 0.268 0.800 0.400 CB 1.634 6 residues pruned to eliminate duplicates Z: 11 7.855 1.731 0.173 0.563 0.900 0.300 CB 1.278 10 residues pruned to eliminate duplicates Z: 11 7.415 1.653 0.326 0.685 0.900 0.600 CB 1.003 11 residues pruned to eliminate duplicates Z: 8 9.543 1.955 0.130 0.714 1.000 0.286 CB 1.344 11 residues pruned to eliminate duplicates Z: 11 8.302 1.661 0.434 0.635 0.800 0.700 CB 1.214 8 residues pruned to eliminate duplicates Z: 11 11.457 1.723 0.502 0.649 1.000 0.600 CB 1.219 11 residues pruned to eliminate duplicates Z: 11 11.673 1.825 0.268 0.762 1.000 0.700 CB 1.264 11 residues pruned to eliminate duplicates Z: 9 11.755 1.921 0.532 0.757 0.875 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 6.568 1.740 0.450 0.686 0.714 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 7 6.062 1.789 0.258 0.664 0.833 0.333 CB 1.134 6 residues pruned to eliminate duplicates Z: 6 12.158 1.919 0.618 0.824 1.000 0.800 CB 1.323 12 residues pruned to eliminate duplicates Z: 8 14.150 1.990 0.440 0.879 0.857 0.857 CB 1.579 9 residues pruned to eliminate duplicates Z: 8 13.629 1.891 0.395 0.891 1.000 0.857 CB 1.403 7 residues pruned to eliminate duplicates Z: 8 10.590 1.878 0.325 0.848 0.857 0.857 CB 1.393 8 residues pruned to eliminate duplicates Z: 8 13.816 1.880 0.431 0.842 1.000 0.714 CB 1.447 8 residues pruned to eliminate duplicates Z: 8 9.036 1.805 0.268 0.843 0.857 0.429 CB 1.296 8 residues pruned to eliminate duplicates Z: 7 3.796 2.012 0.345 0.306 0.500 0.167 N 1.421 11 residues pruned to eliminate duplicates Z: 11 11.082 1.842 0.425 0.560 0.900 0.300 CB 1.400 12 residues pruned to eliminate duplicates Z: 13 16.348 1.899 0.418 0.630 1.000 0.750 CB 1.551 19 residues pruned to eliminate duplicates Z: 11 14.430 1.931 0.214 0.801 1.000 0.600 CB 1.496 11 residues pruned to eliminate duplicates Z: 13 13.865 2.026 0.364 0.471 0.917 0.417 CB 1.627 11 residues pruned to eliminate duplicates Z: 9 11.493 2.004 0.244 0.788 0.875 0.750 CB 1.447 9 residues pruned to eliminate duplicates Z: 16 12.010 1.945 0.303 0.495 0.800 0.467 N 1.538 16 residues pruned to eliminate duplicates Z: 10 16.949 2.082 0.515 0.652 1.000 0.667 N 1.555 10 residues pruned to eliminate duplicates Z: 14 17.513 2.069 0.344 0.579 1.000 0.538 CB 1.619 14 residues pruned to eliminate duplicates Z: 16 15.225 1.952 0.551 0.538 0.800 0.467 CB 1.564 16 residues pruned to eliminate duplicates Z: 14 16.181 2.017 0.383 0.590 0.923 0.385 CB 1.600 17 residues pruned to eliminate duplicates Z: 13 9.949 1.717 0.517 0.784 0.750 0.750 CB 1.145 10 residues pruned to eliminate duplicates Z: 9 6.621 1.694 0.347 0.543 0.750 0.625 CB 1.311 9 residues pruned to eliminate duplicates Z: 7 6.702 1.917 0.084 0.569 1.000 0.667 CB 1.232 8 residues pruned to eliminate duplicates Z: 7 8.019 1.975 0.302 0.638 0.833 0.667 O 1.342 18 residues pruned to eliminate duplicates Z: 6 3.295 1.676 0.123 0.649 0.800 0.400 CB 0.852 Z: 7 12.664 1.766 1.247 0.890 1.000 1.000 CB 0.937 5 residues pruned to eliminate duplicates Z: 16 8.213 1.838 0.199 0.871 1.000 0.667 CB 0.702 33 residues pruned to eliminate duplicates Z: 17 7.155 1.834 0.192 0.758 0.875 0.688 CB 0.743 24 residues pruned to eliminate duplicates Z: 25 14.232 1.895 0.529 0.568 0.792 0.417 CB 1.185 25 residues pruned to eliminate duplicates Z: 11 4.551 1.845 0.162 0.584 0.600 0.300 CB 1.032 11 residues pruned to eliminate duplicates Z: 16 8.321 1.839 0.654 0.644 0.867 0.533 CB 0.712 16 residues pruned to eliminate duplicates Z: 16 6.368 1.892 0.506 0.608 0.600 0.267 CB 0.868 27 residues pruned to eliminate duplicates Z: 17 10.765 1.831 0.294 0.614 0.875 0.438 CB 1.165 10 residues pruned to eliminate duplicates Z: 13 7.249 1.926 0.245 0.806 0.833 0.667 CB 0.802 13 residues pruned to eliminate duplicates Z: 18 10.302 1.805 0.315 0.594 0.882 0.471 CB 1.091 17 residues pruned to eliminate duplicates Z: 17 9.101 1.852 0.585 0.748 0.812 0.625 CB 0.764 17 residues pruned to eliminate duplicates Z: 13 5.882 1.698 0.247 0.444 0.833 0.333 CB 1.020 13 residues pruned to eliminate duplicates Z: 11 4.872 1.652 0.688 0.329 0.700 0.300 CB 0.953 11 residues pruned to eliminate duplicates Z: 9 3.154 1.700 0.293 0.370 0.500 0.250 CB 1.167 9 residues pruned to eliminate duplicates Z: 8 4.686 1.758 0.412 0.401 0.714 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 8 3.637 1.621 0.155 0.403 0.714 0.429 CB 1.138 8 residues pruned to eliminate duplicates Z: 7 5.925 1.722 0.517 0.464 0.833 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 6 6.124 1.963 0.369 0.621 0.800 0.200 CB 1.137 6 residues pruned to eliminate duplicates Z: 12 11.980 2.079 0.223 0.602 1.000 0.273 CB 1.289 19 residues pruned to eliminate duplicates Z: 13 8.210 1.854 0.149 0.729 0.917 0.500 CB 0.988 13 residues pruned to eliminate duplicates Z: 11 10.651 2.186 0.117 0.608 0.800 0.600 CB 1.555 18 residues pruned to eliminate duplicates Z: 9 6.405 1.711 0.171 0.626 0.875 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 17 6.787 1.939 0.067 0.393 0.812 0.688 CB 1.130 17 residues pruned to eliminate duplicates Z: 10 8.684 2.133 0.114 0.563 0.778 0.333 CB 1.473 10 residues pruned to eliminate duplicates Z: 18 7.045 1.968 0.173 0.442 0.765 0.412 CB 1.027 18 residues pruned to eliminate duplicates Z: 15 9.193 1.973 0.213 0.437 0.786 0.500 CB 1.395 15 residues pruned to eliminate duplicates Z: 13 7.322 1.924 0.190 0.329 0.917 0.417 CB 1.216 11 residues pruned to eliminate duplicates Z: 6 3.183 1.781 0.272 0.300 0.800 0.600 CB 0.982 6 residues pruned to eliminate duplicates Z: 26 10.963 1.795 0.677 0.336 0.720 0.400 CB 1.211 16 residues pruned to eliminate duplicates Z: 11 18.736 1.970 0.486 0.780 1.000 0.800 O 1.582 11 residues pruned to eliminate duplicates Z: 12 15.804 1.850 0.350 0.835 1.000 0.818 CB 1.430 12 residues pruned to eliminate duplicates Z: 13 18.390 1.787 0.670 0.838 1.000 0.833 N 1.330 11 residues pruned to eliminate duplicates Z: 12 14.717 1.912 0.376 0.795 0.909 0.636 CB 1.433 13 residues pruned to eliminate duplicates Z: 11 20.736 2.028 0.504 0.829 1.000 1.000 CB 1.618 11 residues pruned to eliminate duplicates Z: 11 18.027 1.846 0.610 0.842 1.000 0.900 O 1.430 12 residues pruned to eliminate duplicates Z: 7 10.965 1.788 1.195 0.700 0.833 0.833 CB 1.141 7 residues pruned to eliminate duplicates Z: 9 13.722 1.864 0.921 0.753 0.875 0.750 CB 1.236 9 residues pruned to eliminate duplicates Z: 6 2.317 1.326 0.470 0.426 0.600 0.200 N 0.957 11 residues pruned to eliminate duplicates Z: 8 4.121 1.729 0.369 0.357 0.571 0.429 N 1.344 Z: 6 8.262 1.851 0.199 0.490 1.000 0.800 N 1.682 18 residues pruned to eliminate duplicates Z: 13 12.497 1.845 0.431 0.627 0.917 0.417 CB 1.323 17 residues pruned to eliminate duplicates Z: 11 12.060 1.887 0.647 0.619 0.700 0.500 N 1.566 24 residues pruned to eliminate duplicates Z: 10 8.696 1.979 0.008 0.566 0.889 0.333 CB 1.532 10 residues pruned to eliminate duplicates Z: 14 10.853 2.004 0.209 0.445 0.923 0.308 CB 1.424 16 residues pruned to eliminate duplicates Z: 15 11.284 1.875 0.382 0.576 0.786 0.214 CB 1.377 13 residues pruned to eliminate duplicates Z: 12 9.548 1.883 0.361 0.734 0.727 0.545 CB 1.252 12 residues pruned to eliminate duplicates Z: 14 9.210 1.920 0.266 0.563 0.846 0.385 CB 1.168 14 residues pruned to eliminate duplicates Z: 9 5.355 1.965 0.029 0.582 0.750 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 15 13.088 1.849 0.468 0.556 0.929 0.429 CB 1.314 15 residues pruned to eliminate duplicates Z: 18 11.651 1.775 0.302 0.462 0.882 0.529 CB 1.441 16 residues pruned to eliminate duplicates Z: 14 12.811 1.985 0.105 0.713 1.000 0.615 CB 1.336 16 residues pruned to eliminate duplicates Z: 8 12.707 1.855 0.498 0.796 1.000 0.714 O 1.333 9 residues pruned to eliminate duplicates Z: 10 12.156 1.627 0.470 0.858 1.000 0.778 O 1.247 20 residues pruned to eliminate duplicates Z: 9 11.251 1.742 0.629 0.693 0.875 0.625 O 1.343 9 residues pruned to eliminate duplicates Z: 11 7.847 1.801 0.220 0.541 0.900 0.600 CB 1.205 10 residues pruned to eliminate duplicates Z: 9 10.592 1.787 0.471 0.812 0.875 0.750 O 1.240 10 residues pruned to eliminate duplicates Z: 9 6.727 1.678 0.155 0.710 0.875 0.500 O 1.159 8 residues pruned to eliminate duplicates Z: 13 7.339 1.455 0.376 0.619 1.000 0.667 O 0.946 11 residues pruned to eliminate duplicates Z: 7 8.592 1.763 0.166 0.780 1.000 0.667 O 1.333 6 residues pruned to eliminate duplicates Z: 7 6.383 2.075 -0.072 0.857 1.000 0.833 CB 0.997 7 residues pruned to eliminate duplicates Z: 10 9.900 1.855 0.238 0.714 1.000 0.778 CB 1.183 10 residues pruned to eliminate duplicates Z: 10 9.642 1.911 0.213 0.620 1.000 0.778 CB 1.238 10 residues pruned to eliminate duplicates Z: 9 8.524 1.903 0.425 0.626 0.875 0.625 CB 1.128 9 residues pruned to eliminate duplicates Z: 11 9.695 1.764 0.526 0.666 0.900 0.800 CB 1.085 11 residues pruned to eliminate duplicates Z: 10 15.128 1.924 0.623 0.528 1.000 0.444 N 1.570 13 residues pruned to eliminate duplicates Z: 10 7.615 1.701 0.293 0.741 0.889 0.556 N 1.046 9 residues pruned to eliminate duplicates Z: 10 9.668 1.717 0.166 0.738 0.889 0.778 CB 1.463 10 residues pruned to eliminate duplicates Z: 10 7.912 1.744 0.512 0.485 0.778 0.333 CB 1.306 10 residues pruned to eliminate duplicates Z: 10 10.572 1.848 0.587 0.392 0.889 0.444 CB 1.515 10 residues pruned to eliminate duplicates Z: 11 5.338 1.792 0.487 0.269 0.600 0.400 N 1.374 11 residues pruned to eliminate duplicates Z: 12 8.768 1.793 0.508 0.435 0.727 0.364 CB 1.437 12 residues pruned to eliminate duplicates Z: 8 10.033 1.903 0.498 0.505 0.857 0.429 N 1.544 293 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 7 E: 9 F: 12 G: 9 H: 9 I: 9 J: 27 K: 8 L: 9 M: 12 N: 10 O: 16 P: 9 Q: 37 R: 18 S: 13 T: 16 U: 12 V: 9 W: 11 X: 12 CC for partial structure against native data = 17.59 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.422, Connect. = 0.579 for dens.mod. cycle 1 = 0.300, Contrast = 0.479, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.659 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2493 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 645 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.837 1.953 0.163 0.621 0.857 0.571 O 1.531 B: 12 11.745 1.766 0.362 0.559 0.909 0.727 O 1.529 8 residues pruned to eliminate duplicates C: 11 10.695 1.976 0.161 0.495 1.000 0.300 CB 1.483 D: 9 7.506 1.923 0.531 0.318 0.750 0.375 CB 1.469 E: 6 4.535 1.823 0.941 0.776 1.000 0.800 CB 0.449 F: 7 3.996 1.583 0.258 0.739 0.833 0.667 CB 0.793 G: 7 2.366 1.407 0.487 0.171 0.667 0.500 CB 1.033 H: 8 9.120 1.638 0.371 0.816 0.857 0.714 N 1.361 I: 23 10.385 1.815 0.444 0.373 0.818 0.500 CB 1.183 J: 14 10.129 1.960 0.471 0.485 0.769 0.308 CB 1.285 9 residues pruned to eliminate duplicates K: 10 5.574 1.486 0.226 0.757 0.778 0.556 O 1.043 10 residues pruned to eliminate duplicates L: 7 5.408 1.769 0.420 0.449 0.667 0.167 O 1.389 M: 8 7.743 1.639 0.691 0.819 1.000 0.857 CB 0.800 N: 8 10.190 1.958 0.381 0.806 1.000 0.857 CB 1.090 O: 8 2.767 1.715 0.045 0.337 0.571 0.286 CB 1.220 P: 7 3.376 1.591 0.795 0.083 0.667 0.333 N 1.241 Q: 9 3.752 1.915 -0.090 0.524 0.750 0.375 CB 0.991 R: 10 9.812 1.772 0.353 0.815 1.000 1.000 O 1.037 S: 8 4.221 1.800 0.316 0.205 0.571 0.286 CB 1.671 8 1.933 1.652 0.103 0.194 0.429 0.286 CB 1.348 ? T: 6 2.917 1.794 0.125 0.318 0.600 0.400 O 1.316 U: 8 9.527 1.768 0.711 0.828 0.857 0.571 CB 1.045 8 residues pruned to eliminate duplicates V: 16 4.990 1.854 -0.016 0.435 0.800 0.333 CB 0.944 11 residues pruned to eliminate duplicates W: 8 4.875 1.713 0.591 0.274 0.714 0.429 CB 1.224 X: 17 5.795 1.710 0.284 0.198 0.750 0.438 CB 1.261 Y: 11 5.526 1.641 0.476 0.566 0.700 0.500 CB 0.967 Z: 14 5.702 1.716 0.302 0.266 0.692 0.385 CB 1.334 Z: 7 4.288 2.028 0.149 0.505 0.667 0.667 CB 1.121 Z: 8 7.633 1.817 0.416 0.606 0.857 0.571 CB 1.182 Z: 6 2.846 1.463 0.644 0.523 0.600 0.400 CB 0.862 Z: 8 7.869 1.878 0.155 0.784 0.857 0.857 O 1.246 Z: 7 5.786 1.732 0.349 0.520 0.833 0.667 CB 1.189 Z: 15 7.849 1.780 0.065 0.548 0.929 0.429 CB 1.137 15 residues pruned to eliminate duplicates Z: 7 4.572 1.577 0.754 0.477 0.833 0.500 CB 0.829 Z: 6 8.057 1.589 0.315 0.808 1.000 1.000 O 1.319 6 0.359 2.000 0.241 0.714 0.800 0.600 CB 0.067 ? Z: 7 5.349 1.425 0.852 0.639 0.833 0.667 CB 0.872 Z: 6 2.421 1.358 0.870 0.520 0.600 0.400 CB 0.696 Z: 6 2.997 1.659 0.429 0.296 0.600 0.400 N 1.184 Z: 7 6.983 1.819 0.446 0.652 0.833 0.667 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 10.331 1.869 0.627 0.722 1.000 0.667 CB 1.135 Z: 6 6.094 1.639 0.943 0.273 0.800 0.200 N 1.384 Z: 8 5.229 1.825 0.358 0.505 0.857 0.286 CB 0.926 Z: 8 5.341 1.620 0.382 0.469 0.857 0.429 N 1.087 Z: 7 5.776 1.573 0.821 0.408 0.833 0.500 N 1.088 Z: 13 6.082 1.611 0.367 0.652 0.917 0.667 CB 0.754 6 residues pruned to eliminate duplicates Z: 8 5.922 1.944 0.135 0.391 0.714 0.429 N 1.593 Z: 7 4.078 1.607 0.152 0.557 0.833 0.667 CB 1.021 Z: 6 5.477 1.858 0.276 0.405 0.800 0.600 CB 1.427 Z: 19 8.909 1.585 0.420 0.565 0.833 0.667 CB 1.052 Z: 12 8.734 1.726 0.325 0.622 0.818 0.636 CB 1.254 8 residues pruned to eliminate duplicates Z: 10 2.205 1.843 0.047 0.317 0.444 0.222 CB 1.049 Z: 9 5.028 1.844 -0.296 0.679 1.000 0.625 CB 1.162 9 residues pruned to eliminate duplicates Z: 7 2.912 1.676 0.031 0.445 0.667 0.500 O 1.092 Z: 11 15.406 1.895 0.534 0.807 0.900 0.600 CB 1.424 10 residues pruned to eliminate duplicates Z: 13 10.784 1.900 0.416 0.438 0.917 0.417 CB 1.346 Z: 10 2.604 1.545 0.190 0.247 0.556 0.333 N 1.137 Z: 12 4.946 1.758 0.441 0.211 0.636 0.273 CB 1.301 Z: 8 6.880 1.765 0.461 0.481 0.714 0.571 N 1.440 Z: 11 9.477 1.804 0.088 0.833 0.900 0.900 CB 1.273 Z: 21 8.014 1.726 0.231 0.462 0.800 0.550 CB 1.096 32 residues pruned to eliminate duplicates Z: 6 3.313 1.484 0.700 0.755 0.800 0.600 CB 0.585 6 residues pruned to eliminate duplicates Z: 10 6.231 1.726 0.053 0.774 1.000 0.778 CB 0.897 Z: 7 4.859 1.809 0.417 0.513 0.833 0.500 CB 0.916 18 residues pruned to eliminate duplicates Z: 9 8.387 1.814 0.256 0.818 0.875 0.625 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 3.083 1.662 0.535 0.684 0.800 0.600 CB 0.571 Z: 10 8.808 1.663 0.400 0.892 1.000 0.889 CB 0.905 10 residues pruned to eliminate duplicates Z: 6 2.112 1.587 0.187 0.474 0.800 0.800 CB 0.643 Z: 10 2.960 1.465 0.314 0.328 0.556 0.556 N 1.115 Z: 8 2.047 1.833 -0.135 0.380 0.429 0.286 CB 1.294 Z: 11 3.573 1.489 0.572 0.149 0.700 0.300 N 1.063 Z: 10 4.102 1.423 0.272 0.277 0.778 0.444 CB 1.250 Z: 9 3.753 1.696 0.108 0.564 0.750 0.750 CB 0.885 9 residues pruned to eliminate duplicates Z: 10 6.241 1.484 0.338 0.653 0.889 0.667 CB 1.022 6 1.890 1.320 0.534 0.503 0.600 0.400 O 0.693 ? Z: 6 3.607 1.621 0.100 0.324 0.800 0.600 CB 1.372 Z: 18 6.837 1.846 0.204 0.221 0.706 0.294 N 1.467 14 residues pruned to eliminate duplicates Z: 6 3.187 1.631 0.743 0.338 0.800 0.400 CB 0.748 Z: 9 5.612 1.861 -0.058 0.447 0.875 0.500 O 1.366 9 residues pruned to eliminate duplicates Z: 7 3.508 1.460 0.254 0.234 0.833 0.500 O 1.280 Z: 8 5.445 1.679 0.675 0.660 0.571 0.429 CB 1.104 Z: 7 3.739 1.384 0.420 0.616 1.000 1.000 CB 0.696 Z: 8 7.096 1.943 0.364 0.548 0.714 0.429 CB 1.353 8 residues pruned to eliminate duplicates Z: 6 2.745 1.994 -0.008 0.283 0.600 0.400 CB 1.321 Z: 8 3.708 1.482 0.264 0.416 0.714 0.571 CB 1.143 Z: 7 4.873 1.269 0.303 0.778 1.000 0.833 CB 0.941 7 1.583 1.479 0.510 0.083 0.500 0.333 N 0.992 ? Z: 6 7.117 1.782 0.295 0.825 0.800 0.800 CB 1.301 7 residues pruned to eliminate duplicates Z: 12 7.114 1.695 0.465 0.349 0.727 0.636 N 1.400 22 residues pruned to eliminate duplicates Z: 9 8.593 1.759 0.411 0.847 0.875 0.625 CB 1.039 Z: 11 5.895 1.503 0.621 0.362 0.800 0.300 N 1.109 Z: 6 4.447 1.346 0.426 0.703 0.800 0.400 CB 1.076 Z: 9 8.025 1.643 0.337 0.745 0.875 0.625 CB 1.186 Z: 12 10.529 1.840 0.311 0.522 0.909 0.545 CB 1.417 9 residues pruned to eliminate duplicates Z: 12 6.719 1.540 0.429 0.537 0.818 0.636 N 1.084 Z: 11 16.490 1.789 0.806 0.860 1.000 0.800 CB 1.187 11 residues pruned to eliminate duplicates Z: 14 3.565 1.688 0.131 0.102 0.692 0.308 CB 1.243 Z: 6 3.976 1.405 0.168 0.827 1.000 1.000 CB 0.816 Z: 13 5.974 1.772 0.105 0.597 0.833 0.417 CB 0.964 13 residues pruned to eliminate duplicates Z: 7 6.963 1.871 0.780 0.504 0.833 0.333 CB 1.020 Z: 9 7.312 1.724 0.725 0.359 0.875 0.500 N 1.157 6 1.286 1.364 0.413 0.292 0.600 0.400 CB 0.628 ? 6 1.974 1.305 0.460 0.315 0.600 0.600 CB 0.948 ? Z: 7 4.231 1.538 0.316 0.677 0.667 0.667 O 1.088 Z: 7 3.460 1.690 0.482 0.233 0.667 0.667 CB 1.154 Z: 7 9.026 1.876 0.140 0.814 1.000 0.500 O 1.312 7 residues pruned to eliminate duplicates Z: 7 4.028 1.383 0.213 0.563 1.000 0.833 O 0.922 Z: 6 9.062 1.667 0.317 0.751 1.000 0.800 N 1.475 Z: 6 4.001 1.670 0.285 0.290 1.000 0.800 CB 1.057 Z: 6 2.348 1.378 0.384 0.620 0.600 0.400 CB 0.819 Z: 9 3.252 1.543 0.219 0.310 0.750 0.375 O 1.005 Z: 6 8.379 1.480 0.823 0.719 1.000 0.800 O 1.139 Z: 16 8.228 1.788 0.488 0.724 0.867 0.667 CB 0.753 21 residues pruned to eliminate duplicates Z: 12 6.304 1.764 0.191 0.498 0.636 0.455 N 1.424 26 residues pruned to eliminate duplicates 6 1.480 1.459 -0.003 0.328 0.600 0.400 CB 0.916 ? Z: 6 3.121 1.447 0.445 0.296 0.800 0.600 O 1.048 6 1.926 1.423 0.138 0.490 1.000 1.000 CB 0.537 ? Z: 6 10.121 1.632 0.858 0.771 0.800 0.400 CB 1.468 Z: 7 2.940 1.811 0.168 0.107 0.667 0.667 N 1.403 Z: 6 3.226 1.690 0.239 0.377 0.800 0.600 O 0.983 6 residues pruned to eliminate duplicates Z: 8 2.768 1.499 0.369 0.199 0.714 0.571 CB 1.021 Z: 7 5.946 1.875 0.439 0.666 0.833 0.167 CB 0.926 Z: 6 6.799 2.038 0.230 0.510 0.800 0.600 CB 1.502 Z: 6 2.784 1.781 0.570 0.504 0.800 0.600 CB 0.554 Z: 9 5.086 1.423 0.826 0.400 0.750 0.500 CB 1.025 Z: 6 5.185 1.625 0.483 0.453 0.800 0.400 O 1.262 Z: 7 2.930 1.244 0.478 0.453 0.667 0.333 N 1.025 Z: 7 2.730 1.714 0.435 0.376 0.500 0.500 CB 1.035 Z: 8 3.152 1.648 0.297 0.342 0.714 0.429 CB 0.926 8 residues pruned to eliminate duplicates Z: 6 5.943 1.669 0.789 0.717 1.000 0.600 O 0.731 4 residues pruned to eliminate duplicates Z: 7 8.530 1.752 0.489 0.398 1.000 0.667 O 1.488 Z: 6 2.088 1.644 0.523 0.100 0.600 0.000 CB 1.036 Z: 6 9.616 1.865 0.716 0.693 0.800 0.800 O 1.408 8 residues pruned to eliminate duplicates Z: 7 13.493 1.917 0.453 0.840 1.000 0.833 CB 1.475 5 residues pruned to eliminate duplicates 6 1.831 1.651 0.556 0.137 0.400 0.400 N 1.251 ? Z: 11 2.651 1.838 0.009 0.224 0.800 0.400 CB 0.780 Z: 9 4.370 1.747 0.189 0.470 0.875 0.500 CB 0.876 8 residues pruned to eliminate duplicates 6 1.245 1.434 0.044 0.151 0.800 0.200 CB 0.715 ? Z: 10 3.295 1.387 0.361 0.333 0.889 0.333 CB 0.786 6 1.836 1.745 0.398 0.279 0.400 0.400 CB 1.080 ? Z: 7 4.664 1.481 0.395 0.464 0.833 0.667 CB 1.147 Z: 7 4.593 1.620 0.151 0.428 0.833 0.667 O 1.300 Z: 9 5.178 1.864 0.104 0.310 0.750 0.375 CB 1.465 7 residues pruned to eliminate duplicates Z: 7 11.562 1.856 0.412 0.827 1.000 0.833 O 1.357 6 1.923 1.445 0.721 0.195 0.600 0.400 N 0.828 ? Z: 12 6.089 1.645 0.678 0.335 0.727 0.455 CB 1.095 12 residues pruned to eliminate duplicates Z: 13 4.016 1.395 0.924 0.275 0.667 0.333 N 0.836 Z: 7 6.821 2.041 0.157 0.349 0.833 0.667 O 1.667 Z: 6 3.243 1.323 0.052 0.748 0.800 0.800 N 1.043 Z: 12 8.329 1.583 0.540 0.523 0.909 0.727 CB 1.107 9 residues pruned to eliminate duplicates Z: 7 2.912 1.317 0.288 0.499 0.833 0.500 CB 0.842 Z: 6 7.653 1.269 1.210 0.826 1.000 1.000 O 0.920 Z: 6 2.735 1.646 0.768 0.340 0.600 0.200 N 0.834 6 residues pruned to eliminate duplicates 6 1.459 1.483 0.088 0.100 0.600 0.400 CB 1.124 ? Z: 11 10.347 1.634 0.695 0.779 0.900 0.700 N 1.027 11 residues pruned to eliminate duplicates Z: 9 4.086 1.352 1.126 0.209 0.750 0.375 CB 0.945 6 1.422 1.512 -0.053 0.278 0.600 0.400 CB 0.951 ? Z: 7 2.378 1.620 0.038 0.193 0.667 0.667 N 1.250 Z: 10 2.203 1.359 0.307 0.285 0.667 0.222 CB 0.790 6 1.232 1.136 0.300 0.301 0.600 0.400 CB 0.777 ? 6 1.360 1.463 0.727 0.309 0.400 0.400 CB 0.743 ? Z: 6 4.032 1.580 0.785 0.299 0.600 0.400 C 1.334 Z: 6 4.586 1.588 0.376 0.444 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 6 3.035 1.181 0.507 0.630 0.800 0.400 C 0.844 6 residues pruned to eliminate duplicates Z: 12 7.322 1.728 0.502 0.544 0.818 0.636 CB 0.996 12 residues pruned to eliminate duplicates Z: 6 2.458 1.421 0.433 0.349 0.600 0.400 O 1.060 Z: 6 4.107 1.760 -0.131 0.636 1.000 0.600 CB 1.057 Z: 6 5.974 1.843 0.463 0.471 1.000 0.800 CB 1.020 Z: 11 3.386 1.460 0.704 0.236 0.600 0.400 CB 0.974 Z: 8 4.309 1.782 0.092 0.340 0.857 0.571 CB 1.162 7 1.628 1.292 0.479 0.279 0.833 0.333 CB 0.536 ? Z: 13 5.301 1.583 0.642 0.281 0.667 0.417 CB 1.131 Z: 8 2.272 1.288 0.747 0.195 0.571 0.286 CB 0.962 Z: 6 6.869 1.811 0.003 0.735 1.000 1.000 CB 1.369 Z: 11 3.604 1.262 0.248 0.432 0.800 0.400 C 0.970 Z: 6 3.653 1.594 0.147 0.339 1.000 0.800 CB 1.065 Z: 7 3.908 1.524 0.352 0.490 0.667 0.667 O 1.173 Z: 7 2.254 1.603 -0.142 0.280 0.667 0.333 CB 1.288 Z: 6 2.069 1.612 0.504 0.100 0.600 0.200 CB 1.061 Z: 11 4.197 1.626 0.074 0.566 0.900 0.600 CB 0.792 Z: 10 2.577 1.720 0.369 0.069 0.556 0.333 CB 1.155 Z: 14 2.969 1.360 0.588 0.180 0.615 0.308 CB 0.912 Z: 8 4.972 1.356 0.545 0.755 0.857 0.714 CB 0.834 6 1.546 1.300 0.131 0.639 0.600 0.400 CB 0.687 ? Z: 8 3.862 1.427 0.657 0.261 0.714 0.429 O 1.135 Z: 6 2.585 1.077 0.546 0.365 1.000 0.600 CB 0.803 Z: 6 2.388 1.265 0.041 0.464 0.800 0.800 N 1.051 Z: 8 3.848 1.581 0.920 0.203 0.714 0.286 CB 0.955 Z: 18 5.708 1.462 0.503 0.506 0.765 0.353 CB 0.819 Using tripeptides from previous cycle as seeds Z: 6 7.025 1.728 0.366 0.700 0.800 0.600 CB 1.386 Z: 6 3.983 1.712 0.382 0.281 0.800 0.600 CB 1.205 Z: 7 2.240 1.284 0.453 0.245 0.833 0.167 O 0.790 Z: 7 8.574 1.815 0.217 0.818 1.000 1.000 CB 1.203 7 residues pruned to eliminate duplicates Z: 15 8.937 1.654 0.767 0.412 0.714 0.357 CB 1.254 27 residues pruned to eliminate duplicates Z: 8 13.130 1.836 0.707 0.674 1.000 0.286 CB 1.348 Z: 10 9.705 1.867 0.549 0.490 0.778 0.333 N 1.453 10 residues pruned to eliminate duplicates Z: 14 7.114 1.690 0.563 0.343 0.769 0.462 CB 1.153 14 residues pruned to eliminate duplicates Z: 12 6.446 1.770 0.453 0.361 0.727 0.273 CB 1.207 11 residues pruned to eliminate duplicates Z: 10 10.896 1.805 0.583 0.560 0.889 0.444 CB 1.349 8 residues pruned to eliminate duplicates Z: 6 3.150 1.572 -0.004 0.434 0.800 0.400 N 1.205 Z: 7 4.175 1.739 0.078 0.506 0.667 0.333 O 1.356 4 residues pruned to eliminate duplicates Z: 6 3.914 1.697 -0.143 0.623 1.000 0.200 CB 1.071 28 residues pruned to eliminate duplicates Z: 8 6.031 1.486 0.289 0.607 1.000 0.286 CB 1.075 Z: 8 6.356 1.504 0.177 0.585 1.000 0.286 CB 1.250 8 residues pruned to eliminate duplicates Z: 7 5.703 1.574 0.162 0.705 0.833 0.333 CB 1.268 8 residues pruned to eliminate duplicates Z: 6 3.892 1.741 -0.056 0.583 0.800 0.800 CB 1.223 6 residues pruned to eliminate duplicates Z: 7 3.084 1.806 0.035 0.494 0.500 0.500 N 1.356 7 residues pruned to eliminate duplicates Z: 8 4.564 1.856 0.081 0.345 0.714 0.714 N 1.424 7 residues pruned to eliminate duplicates Z: 6 5.120 1.876 0.198 0.469 0.800 0.200 N 1.314 6 residues pruned to eliminate duplicates Z: 9 5.276 1.802 0.107 0.391 0.750 0.625 CB 1.398 9 residues pruned to eliminate duplicates Z: 6 4.545 1.440 0.897 0.272 1.000 0.400 N 0.964 Z: 8 4.297 1.476 -0.031 0.533 1.000 0.714 CB 1.099 8 residues pruned to eliminate duplicates Z: 9 4.559 1.712 0.337 0.205 0.875 0.125 CB 1.142 Z: 9 9.736 1.760 0.228 0.803 1.000 0.750 CB 1.222 17 residues pruned to eliminate duplicates Z: 10 7.734 1.596 0.390 0.688 0.778 0.333 CB 1.258 10 residues pruned to eliminate duplicates Z: 11 7.032 1.740 0.149 0.514 0.900 0.600 CB 1.219 10 residues pruned to eliminate duplicates Z: 9 10.200 1.428 0.837 0.800 1.000 0.375 N 1.057 Z: 8 7.917 1.560 0.943 0.605 0.714 0.286 CB 1.251 8 residues pruned to eliminate duplicates Z: 7 2.326 1.906 0.286 0.416 0.333 0.333 CB 1.270 Z: 8 8.614 1.547 0.651 0.740 1.000 0.571 CB 1.028 7 residues pruned to eliminate duplicates Z: 7 5.822 1.760 0.159 0.778 0.833 0.667 O 1.094 Z: 11 9.550 1.576 0.529 0.818 1.000 0.900 O 0.951 7 residues pruned to eliminate duplicates Z: 8 12.337 1.832 0.367 0.835 1.000 0.714 O 1.395 9 residues pruned to eliminate duplicates Z: 8 15.292 1.796 0.966 0.769 0.857 0.286 N 1.505 20 residues pruned to eliminate duplicates Z: 8 8.824 1.684 0.763 0.676 0.857 0.571 O 1.114 8 residues pruned to eliminate duplicates Z: 10 5.426 1.779 0.486 0.321 0.556 0.222 O 1.501 6 1.968 1.802 0.052 0.112 0.600 0.200 O 1.266 ? Z: 6 5.147 1.919 0.272 0.290 0.800 0.400 O 1.493 Z: 6 5.818 1.920 0.337 0.391 0.800 0.400 CB 1.422 6 residues pruned to eliminate duplicates Z: 7 2.875 1.589 0.350 0.336 0.667 0.500 CB 0.982 Z: 9 9.529 1.688 0.654 0.650 0.875 0.750 O 1.199 9 residues pruned to eliminate duplicates Z: 8 16.067 1.858 0.858 0.835 1.000 0.857 CB 1.317 7 residues pruned to eliminate duplicates Z: 8 14.907 1.925 0.468 0.849 1.000 0.857 CB 1.478 8 residues pruned to eliminate duplicates Z: 8 14.900 1.891 0.518 0.689 1.000 0.714 CB 1.650 7 residues pruned to eliminate duplicates Z: 9 11.486 1.796 0.679 0.729 0.750 0.500 O 1.461 9 residues pruned to eliminate duplicates Z: 10 12.419 1.867 0.254 0.657 1.000 0.444 N 1.528 10 residues pruned to eliminate duplicates Z: 7 8.080 1.830 0.489 0.573 1.000 0.667 CB 1.128 Z: 9 6.870 1.607 0.529 0.829 1.000 0.625 CB 0.744 7 residues pruned to eliminate duplicates Z: 7 3.899 1.740 0.227 0.758 1.000 0.667 CB 0.593 7 residues pruned to eliminate duplicates Z: 7 6.147 1.847 0.213 0.676 0.833 0.667 CB 1.143 7 residues pruned to eliminate duplicates Z: 6 4.339 1.807 0.289 0.725 0.600 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 11 5.733 1.601 0.296 0.377 0.800 0.300 CB 1.246 11 residues pruned to eliminate duplicates Z: 9 4.156 1.638 0.608 0.397 0.625 0.500 CB 0.995 9 residues pruned to eliminate duplicates Z: 6 2.961 1.462 0.487 0.261 0.800 0.200 CB 1.000 4 residues pruned to eliminate duplicates Z: 10 10.788 1.907 0.325 0.768 0.889 0.778 CB 1.262 13 residues pruned to eliminate duplicates Z: 12 12.457 1.720 0.571 0.688 0.909 0.364 CB 1.287 10 residues pruned to eliminate duplicates Z: 11 10.700 1.637 0.684 0.619 0.900 0.600 CB 1.218 11 residues pruned to eliminate duplicates Z: 10 9.916 1.539 0.665 0.681 1.000 0.556 N 1.092 10 residues pruned to eliminate duplicates Z: 10 9.132 1.758 0.505 0.570 0.778 0.444 CB 1.383 8 residues pruned to eliminate duplicates Z: 11 13.639 1.883 0.310 0.734 1.000 0.400 CB 1.416 12 residues pruned to eliminate duplicates Z: 12 11.906 1.722 0.393 0.823 1.000 0.818 CB 1.131 12 residues pruned to eliminate duplicates Z: 10 6.126 1.692 0.067 0.425 1.000 0.333 O 1.224 10 residues pruned to eliminate duplicates Z: 9 5.675 1.711 0.333 0.363 0.875 0.250 CB 1.165 9 residues pruned to eliminate duplicates Z: 14 5.072 1.606 0.121 0.290 0.769 0.385 N 1.285 Z: 10 12.416 1.808 0.443 0.838 0.889 0.556 CB 1.333 Z: 10 12.367 1.701 0.470 0.887 1.000 0.778 CB 1.188 23 residues pruned to eliminate duplicates Z: 7 8.374 1.736 0.529 0.744 1.000 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 9 12.990 2.111 0.391 0.499 1.000 0.125 CB 1.566 13 residues pruned to eliminate duplicates Z: 8 7.216 1.829 0.376 0.475 1.000 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 12 11.672 2.067 0.172 0.487 1.000 0.455 CB 1.471 23 residues pruned to eliminate duplicates Z: 10 15.559 1.951 0.376 0.794 1.000 0.556 CB 1.493 10 residues pruned to eliminate duplicates Z: 7 11.913 2.228 0.063 0.832 1.000 0.833 CB 1.540 7 residues pruned to eliminate duplicates Z: 13 14.408 2.123 0.113 0.651 1.000 0.667 CB 1.530 13 residues pruned to eliminate duplicates Z: 15 11.646 2.035 0.334 0.480 0.786 0.214 CB 1.490 13 residues pruned to eliminate duplicates Z: 9 9.841 1.964 0.208 0.636 1.000 0.375 CB 1.292 9 residues pruned to eliminate duplicates Z: 15 11.911 1.931 0.508 0.544 0.786 0.571 CB 1.332 15 residues pruned to eliminate duplicates Z: 14 17.786 2.054 0.545 0.597 0.923 0.462 CB 1.535 14 residues pruned to eliminate duplicates Z: 12 13.130 1.888 0.315 0.746 0.909 0.455 CB 1.408 12 residues pruned to eliminate duplicates Z: 16 13.455 1.898 0.364 0.515 0.933 0.600 CB 1.416 14 residues pruned to eliminate duplicates Z: 9 12.560 1.877 0.538 0.754 1.000 0.875 N 1.226 9 residues pruned to eliminate duplicates Z: 8 4.738 1.752 0.203 0.498 0.857 0.571 CB 0.993 Z: 7 7.871 1.632 0.445 0.781 1.000 0.500 N 1.064 8 residues pruned to eliminate duplicates Z: 9 3.663 1.685 -0.092 0.492 0.750 0.750 O 1.138 9 residues pruned to eliminate duplicates Z: 9 3.183 1.738 0.228 0.203 0.625 0.375 CB 1.200 6 residues pruned to eliminate duplicates Z: 6 5.738 1.686 0.614 0.286 0.800 0.600 N 1.500 6 residues pruned to eliminate duplicates Z: 7 5.698 1.818 0.458 0.487 0.667 0.667 CB 1.334 15 residues pruned to eliminate duplicates Z: 13 10.014 1.854 0.182 0.662 0.917 0.500 CB 1.239 22 residues pruned to eliminate duplicates Z: 14 10.654 1.841 0.176 0.564 1.000 0.462 CB 1.283 14 residues pruned to eliminate duplicates Z: 7 3.215 1.836 -0.240 0.465 1.000 0.500 CB 0.975 7 residues pruned to eliminate duplicates Z: 10 7.097 1.913 0.114 0.633 1.000 0.556 CB 0.980 10 residues pruned to eliminate duplicates Z: 15 7.248 1.801 0.346 0.451 0.857 0.357 CB 0.980 18 residues pruned to eliminate duplicates Z: 7 5.921 1.771 0.276 0.652 1.000 0.667 CB 0.929 Z: 11 10.408 1.684 0.983 0.769 0.900 0.800 CB 0.863 7 residues pruned to eliminate duplicates Z: 12 5.288 1.786 0.490 0.842 1.000 0.727 CB 0.446 12 residues pruned to eliminate duplicates Z: 15 7.034 1.801 0.374 0.583 0.786 0.357 CB 0.892 6 residues pruned to eliminate duplicates Z: 10 10.590 1.830 0.466 0.848 0.889 0.667 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 6.316 1.768 0.442 0.586 0.750 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 9 8.612 1.932 0.513 0.620 0.750 0.500 CB 1.240 9 residues pruned to eliminate duplicates Z: 13 5.306 1.940 0.155 0.653 0.750 0.583 CB 0.790 13 residues pruned to eliminate duplicates Z: 9 9.423 1.899 0.608 0.588 0.750 0.750 CB 1.337 9 residues pruned to eliminate duplicates Z: 9 8.382 1.900 0.426 0.701 0.750 0.500 CB 1.214 9 residues pruned to eliminate duplicates Z: 8 5.376 1.570 0.312 0.487 0.857 0.429 CB 1.166 5 residues pruned to eliminate duplicates Z: 6 2.966 1.665 -0.039 0.338 1.000 0.200 CB 0.990 Z: 10 6.941 1.811 0.058 0.747 0.778 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 14 10.374 2.092 0.187 0.503 0.769 0.462 CB 1.502 14 residues pruned to eliminate duplicates Z: 12 6.471 1.801 0.540 0.278 0.727 0.182 CB 1.243 12 residues pruned to eliminate duplicates Z: 22 8.711 1.866 0.333 0.368 0.714 0.286 CB 1.232 22 residues pruned to eliminate duplicates 7 1.976 1.932 0.334 0.377 0.500 0.167 CB 0.714 ? Z: 7 9.329 2.007 0.258 0.622 0.833 0.500 N 1.614 Z: 9 7.514 1.855 0.712 0.541 0.625 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 22 11.335 1.935 0.263 0.441 0.857 0.381 CB 1.255 25 residues pruned to eliminate duplicates Z: 7 5.237 1.549 0.274 0.766 0.833 0.500 N 1.027 13 residues pruned to eliminate duplicates Z: 22 8.418 1.938 0.131 0.343 0.810 0.381 CB 1.229 22 residues pruned to eliminate duplicates Z: 20 9.156 1.940 0.149 0.402 0.789 0.526 CB 1.323 23 residues pruned to eliminate duplicates 7 1.881 1.272 0.263 0.340 0.667 0.500 N 0.854 ? Z: 7 10.008 1.772 0.926 0.645 0.833 0.667 O 1.254 7 residues pruned to eliminate duplicates Z: 10 5.451 1.861 0.096 0.403 0.667 0.556 CB 1.480 10 residues pruned to eliminate duplicates Z: 12 4.646 1.682 0.295 0.380 0.636 0.545 CB 1.149 11 residues pruned to eliminate duplicates Z: 12 15.579 1.812 0.393 0.821 1.000 0.909 CB 1.408 12 residues pruned to eliminate duplicates Z: 11 19.973 1.884 0.666 0.863 1.000 1.000 N 1.476 12 residues pruned to eliminate duplicates Z: 12 17.329 1.863 0.690 0.813 0.909 0.909 CB 1.390 12 residues pruned to eliminate duplicates Z: 9 12.394 1.870 0.474 0.674 1.000 0.625 CB 1.355 9 residues pruned to eliminate duplicates Z: 12 16.291 1.913 0.769 0.671 0.909 0.727 CB 1.364 12 residues pruned to eliminate duplicates Z: 10 16.544 1.860 0.806 0.741 0.889 0.667 N 1.488 9 residues pruned to eliminate duplicates Z: 10 8.718 1.776 0.200 0.560 0.889 0.556 CB 1.446 Z: 7 6.538 1.845 0.105 0.410 1.000 0.500 CB 1.438 7 residues pruned to eliminate duplicates Z: 16 8.171 1.803 0.429 0.545 0.667 0.400 CB 1.175 29 residues pruned to eliminate duplicates Z: 10 11.014 1.751 0.663 0.468 0.889 0.222 CB 1.466 10 residues pruned to eliminate duplicates Z: 15 8.372 1.737 0.477 0.302 0.786 0.214 CB 1.384 15 residues pruned to eliminate duplicates Z: 13 8.642 1.767 0.437 0.421 0.833 0.500 CB 1.280 13 residues pruned to eliminate duplicates Z: 21 5.734 1.783 0.398 0.285 0.600 0.250 CB 1.093 20 residues pruned to eliminate duplicates Z: 9 5.238 1.799 0.369 0.495 0.625 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 12 7.391 1.979 0.101 0.457 0.818 0.273 CB 1.307 12 residues pruned to eliminate duplicates Z: 13 8.602 1.956 0.134 0.429 0.750 0.250 CB 1.606 13 residues pruned to eliminate duplicates Z: 6 4.083 1.778 0.238 0.419 0.600 0.400 CB 1.504 Z: 6 6.371 1.823 0.216 0.738 0.800 0.400 CB 1.297 6 residues pruned to eliminate duplicates Z: 14 10.085 1.760 0.397 0.687 0.769 0.308 CB 1.246 20 residues pruned to eliminate duplicates Z: 15 9.566 1.794 0.295 0.374 0.857 0.429 N 1.469 15 residues pruned to eliminate duplicates Z: 6 6.177 1.622 0.257 0.784 1.000 0.400 CB 1.056 Z: 9 7.182 1.685 0.203 0.686 0.875 0.500 CB 1.208 5 residues pruned to eliminate duplicates Z: 11 10.476 1.805 0.347 0.656 1.000 0.600 CB 1.179 10 residues pruned to eliminate duplicates Z: 8 10.790 1.887 0.473 0.735 0.857 0.714 CB 1.386 8 residues pruned to eliminate duplicates Z: 12 10.333 1.770 0.362 0.605 0.818 0.182 CB 1.429 11 residues pruned to eliminate duplicates Z: 9 6.629 1.773 0.213 0.660 0.875 0.375 CB 1.073 9 residues pruned to eliminate duplicates Z: 11 6.103 1.692 0.075 0.508 1.000 0.700 CB 1.053 11 residues pruned to eliminate duplicates Z: 10 6.573 1.724 0.342 0.476 0.889 0.667 CB 1.092 10 residues pruned to eliminate duplicates Z: 12 4.538 1.791 -0.021 0.526 0.636 0.545 CB 1.195 12 residues pruned to eliminate duplicates Z: 9 6.609 1.793 0.176 0.592 0.875 0.750 CB 1.159 8 residues pruned to eliminate duplicates Z: 9 5.387 1.863 0.049 0.726 0.875 0.625 CB 0.909 Z: 8 14.088 1.932 0.682 0.859 1.000 1.000 CB 1.205 25 residues pruned to eliminate duplicates Z: 8 12.335 1.941 1.042 0.819 0.857 0.714 CB 1.041 8 residues pruned to eliminate duplicates Z: 8 12.504 1.892 0.726 0.734 0.857 0.857 CB 1.369 8 residues pruned to eliminate duplicates Z: 10 11.063 1.808 0.479 0.789 0.889 0.667 N 1.204 10 residues pruned to eliminate duplicates Z: 10 3.931 1.580 0.524 0.232 0.667 0.333 CB 1.114 Z: 10 9.088 1.584 0.641 0.779 0.889 0.556 CB 1.025 10 residues pruned to eliminate duplicates Z: 7 8.093 1.623 0.471 0.624 1.000 0.500 CB 1.231 7 residues pruned to eliminate duplicates Z: 6 4.152 1.570 0.511 0.599 0.800 0.200 N 0.890 6 residues pruned to eliminate duplicates Z: 14 8.030 1.558 0.548 0.311 0.923 0.385 N 1.233 9 residues pruned to eliminate duplicates Z: 10 9.181 1.461 0.653 0.653 1.000 0.556 CB 1.100 16 residues pruned to eliminate duplicates Z: 6 5.041 1.929 -0.088 0.438 1.000 0.200 O 1.367 4 residues pruned to eliminate duplicates Z: 6 2.591 1.572 0.456 0.196 0.600 0.200 O 1.212 265 residues left after pruning, divided into chains as follows: A: 10 B: 11 C: 7 D: 6 E: 9 F: 6 G: 6 H: 6 I: 12 J: 10 K: 8 L: 9 M: 9 N: 13 O: 11 P: 16 Q: 9 R: 20 S: 12 T: 43 U: 12 V: 9 W: 11 CC for partial structure against native data = 15.77 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.419, Connect. = 0.577 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.640 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2524 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 640 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.973 1.623 0.645 0.812 0.857 0.857 CB 1.256 B: 9 8.340 1.950 0.240 0.423 0.875 0.625 CB 1.511 C: 8 12.803 1.976 0.354 0.895 1.000 1.000 CB 1.297 D: 9 6.828 1.996 0.088 0.413 0.875 0.375 O 1.392 E: 23 13.629 1.755 0.534 0.439 0.955 0.500 CB 1.204 F: 17 9.330 1.783 0.420 0.337 0.812 0.500 CB 1.354 17 residues pruned to eliminate duplicates G: 7 5.064 1.880 0.261 0.344 0.833 0.667 CB 1.240 9 residues pruned to eliminate duplicates H: 16 9.320 1.804 0.233 0.483 0.933 0.533 CB 1.178 16 residues pruned to eliminate duplicates I: 8 8.565 1.929 0.016 0.798 0.857 0.714 CB 1.484 8 residues pruned to eliminate duplicates J: 7 6.321 1.784 0.596 0.808 0.833 0.500 CB 0.832 K: 6 5.584 2.056 0.093 0.628 0.800 0.400 CB 1.231 L: 7 6.700 2.042 0.229 0.688 1.000 0.667 CB 0.918 6 residues pruned to eliminate duplicates M: 6 6.379 1.927 0.258 0.658 0.800 0.600 O 1.271 N: 11 10.530 1.765 0.562 0.724 0.800 0.500 N 1.234 O: 18 8.256 1.780 0.172 0.439 0.765 0.353 N 1.337 P: 7 5.940 1.547 0.858 0.490 0.833 0.667 O 1.023 Q: 14 4.025 1.930 0.033 0.307 0.538 0.308 CB 1.288 R: 7 6.405 1.904 0.148 0.405 1.000 0.833 N 1.322 S: 6 3.080 1.893 0.059 0.291 0.800 0.400 CB 1.086 T: 6 4.899 1.505 0.458 0.809 0.600 0.600 CB 1.271 U: 7 2.722 1.887 -0.152 0.417 0.500 0.167 CB 1.514 V: 16 9.491 1.642 0.570 0.468 0.867 0.467 CB 1.132 W: 9 9.699 1.922 0.337 0.483 0.875 0.500 O 1.550 X: 9 13.850 1.903 0.576 0.856 0.875 0.750 CB 1.375 Y: 14 6.136 1.834 0.171 0.436 0.692 0.462 CB 1.223 14 residues pruned to eliminate duplicates Z: 6 6.790 1.632 0.716 0.681 1.000 1.000 CB 0.918 6 residues pruned to eliminate duplicates Z: 17 6.677 1.678 0.524 0.294 0.688 0.312 CB 1.195 Z: 8 4.495 1.528 0.675 0.562 0.571 0.571 N 1.094 Z: 7 3.218 1.420 0.438 0.505 0.833 0.667 CB 0.769 Z: 12 7.851 1.814 0.138 0.782 0.818 0.818 CB 1.093 12 residues pruned to eliminate duplicates Z: 9 6.305 2.052 0.002 0.436 0.875 0.625 CB 1.324 6 residues pruned to eliminate duplicates Z: 11 9.267 1.750 0.158 0.701 0.900 0.500 CB 1.338 Z: 12 7.634 1.961 0.264 0.553 0.818 0.545 CB 1.078 5 residues pruned to eliminate duplicates Z: 6 2.902 1.344 0.728 0.656 0.600 0.400 O 0.805 Z: 8 2.865 1.438 0.236 0.262 0.714 0.286 CB 1.120 Z: 8 9.313 1.660 0.605 0.882 1.000 0.857 CB 0.956 8 residues pruned to eliminate duplicates Z: 8 9.317 1.674 0.437 0.869 0.857 0.857 N 1.248 Z: 10 4.143 1.905 -0.070 0.371 0.667 0.444 CB 1.343 Z: 7 5.356 1.795 0.758 0.249 0.833 0.500 CB 1.110 Z: 8 5.930 1.605 0.475 0.658 1.000 0.857 CB 0.818 Z: 7 3.941 1.577 0.296 0.710 0.667 0.667 CB 0.975 6 1.960 1.707 0.235 0.363 0.600 0.600 CB 0.803 ? Z: 11 6.796 1.720 0.561 0.505 0.800 0.600 CB 0.996 Z: 8 9.721 1.869 0.382 0.828 1.000 0.714 CB 1.071 Z: 10 2.655 1.477 0.336 0.165 0.556 0.333 CA 1.215 Z: 8 15.179 1.766 0.545 0.844 1.000 1.000 N 1.563 Z: 7 5.087 1.712 0.317 0.623 0.667 0.500 N 1.230 Z: 10 8.619 1.918 0.431 0.443 0.667 0.444 O 1.665 Z: 15 4.198 1.631 0.011 0.421 0.786 0.071 CB 0.940 Z: 7 3.828 1.813 0.026 0.260 0.833 0.500 N 1.327 Z: 6 4.729 1.454 0.519 0.824 1.000 0.800 CB 0.724 Z: 7 3.949 1.600 0.166 0.712 0.833 0.667 N 0.856 Z: 7 7.432 1.990 0.370 0.521 0.833 0.500 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 4.161 1.632 0.226 0.658 0.833 0.833 O 0.880 7 residues pruned to eliminate duplicates Z: 8 3.890 1.656 -0.143 0.550 1.000 0.857 CB 0.987 Z: 9 4.083 1.421 0.534 0.403 0.875 0.500 CB 0.839 Z: 7 4.334 1.524 0.134 0.580 0.833 0.667 CB 1.137 Z: 9 4.940 1.684 0.362 0.831 0.750 0.625 CB 0.763 9 residues pruned to eliminate duplicates Z: 9 5.440 1.859 0.079 0.484 0.875 0.250 N 1.114 Z: 10 10.125 1.846 0.320 0.817 0.778 0.556 CB 1.352 9 residues pruned to eliminate duplicates Z: 7 3.339 1.633 0.562 0.342 0.500 0.500 CB 1.269 Z: 8 7.667 1.736 0.661 0.712 0.857 0.714 CB 0.967 8 residues pruned to eliminate duplicates Z: 11 7.046 1.388 0.800 0.537 0.800 0.600 O 1.075 Z: 7 4.093 1.535 0.372 0.288 0.833 0.667 O 1.209 Z: 11 4.964 1.595 0.256 0.684 0.700 0.700 CB 0.945 Z: 12 4.356 1.776 0.115 0.400 0.727 0.545 CB 1.013 7 residues pruned to eliminate duplicates Z: 9 6.891 1.768 0.388 0.706 0.625 0.375 N 1.318 Z: 13 6.931 1.717 0.342 0.269 0.750 0.417 CB 1.505 Z: 10 4.785 1.614 0.374 0.709 0.778 0.556 CB 0.765 Z: 17 8.612 1.704 0.437 0.426 0.688 0.438 CB 1.380 17 residues pruned to eliminate duplicates Z: 7 5.145 1.708 0.561 0.710 0.833 0.667 CB 0.782 Z: 9 4.553 1.561 0.363 0.515 0.750 0.625 CB 0.994 8 1.870 1.198 0.256 0.356 0.714 0.571 CB 0.768 ? Z: 7 8.930 1.963 0.029 0.670 1.000 0.667 O 1.543 15 residues pruned to eliminate duplicates 6 1.125 1.362 0.080 0.306 0.600 0.400 CB 0.707 ? Z: 7 2.017 1.821 -0.132 0.290 0.667 0.167 CB 0.989 Z: 10 5.424 1.839 0.278 0.513 0.778 0.444 CB 0.977 Z: 7 7.758 1.738 0.639 0.702 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 4.919 1.639 0.037 0.748 1.000 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 6.321 1.817 0.352 0.789 0.833 0.500 CB 0.978 13 residues pruned to eliminate duplicates Z: 6 2.994 1.467 0.048 0.464 0.800 0.600 N 1.129 6 residues pruned to eliminate duplicates Z: 8 5.989 1.915 0.261 0.868 1.000 0.429 CB 0.685 10 residues pruned to eliminate duplicates Z: 10 5.893 1.728 1.206 0.289 0.778 0.556 CB 0.840 Z: 6 2.092 1.424 0.785 0.755 0.800 0.600 CB 0.367 Z: 10 8.544 1.776 0.334 0.685 0.778 0.667 CB 1.305 9 residues pruned to eliminate duplicates Z: 6 3.182 1.529 0.366 0.502 0.600 0.400 O 1.134 Z: 8 6.646 1.962 0.022 0.842 0.714 0.714 CB 1.307 Z: 6 2.768 1.727 0.372 0.225 0.600 0.400 N 1.202 Z: 6 3.237 1.402 0.367 0.518 0.800 0.400 CB 0.928 Z: 7 4.728 1.516 0.511 0.461 1.000 0.500 CB 0.877 Z: 11 6.511 1.846 -0.012 0.482 0.800 0.500 O 1.437 20 residues pruned to eliminate duplicates Z: 17 7.961 1.866 0.339 0.373 0.750 0.500 CB 1.216 17 residues pruned to eliminate duplicates Z: 7 2.268 1.568 -0.006 0.301 0.667 0.500 O 1.113 Z: 7 6.659 1.955 -0.184 0.681 1.000 0.833 N 1.443 7 residues pruned to eliminate duplicates Z: 9 12.419 1.747 0.978 0.712 0.875 0.625 O 1.198 Z: 9 9.346 1.895 0.188 0.786 0.750 0.625 N 1.522 8 residues pruned to eliminate duplicates Z: 7 2.162 1.437 0.625 0.308 0.667 0.333 CB 0.701 Z: 6 5.079 1.610 0.665 0.607 0.800 0.400 CB 0.956 Z: 6 5.616 1.664 0.736 0.758 0.800 0.600 CB 0.864 6 residues pruned to eliminate duplicates Z: 7 6.047 1.581 0.719 0.733 0.667 0.500 CB 1.105 7 residues pruned to eliminate duplicates Z: 6 8.927 1.904 0.494 0.460 1.000 0.800 CB 1.462 Z: 12 4.655 1.695 0.186 0.378 0.818 0.273 CB 0.972 Z: 6 6.149 1.874 0.096 0.596 0.800 0.800 O 1.528 6 residues pruned to eliminate duplicates Z: 9 4.751 1.710 0.227 0.276 0.750 0.250 N 1.376 Z: 8 3.699 1.316 0.363 0.427 0.714 0.571 CB 1.177 Z: 7 4.371 1.285 0.696 0.629 1.000 0.667 CB 0.725 Z: 6 4.256 1.578 0.232 0.365 1.000 0.400 CB 1.132 Z: 6 2.211 1.609 -0.022 0.415 0.600 0.400 CB 1.145 Z: 8 4.708 1.895 0.476 0.741 0.857 0.714 CB 0.598 9 residues pruned to eliminate duplicates Z: 9 3.259 1.567 0.518 0.187 0.625 0.500 CB 1.129 Z: 7 2.449 1.480 0.774 0.282 0.500 0.500 N 0.974 Z: 9 6.273 1.936 -0.017 0.791 0.750 0.750 CB 1.203 9 residues pruned to eliminate duplicates Z: 8 5.167 1.666 0.451 0.560 0.714 0.429 N 1.068 8 residues pruned to eliminate duplicates Z: 6 3.844 1.505 0.897 0.298 0.600 0.400 O 1.258 Z: 6 2.788 1.528 0.647 0.297 0.600 0.600 N 1.036 Z: 9 3.705 1.422 0.413 0.621 0.625 0.375 CB 0.930 Z: 8 8.080 1.768 0.490 0.786 0.857 0.714 CB 1.051 7 residues pruned to eliminate duplicates Z: 8 3.794 1.606 0.311 0.440 0.714 0.571 CB 1.015 Z: 6 2.429 1.481 -0.053 0.281 0.800 0.800 N 1.240 Z: 6 4.864 1.711 0.348 0.389 1.000 0.800 CB 1.062 4 residues pruned to eliminate duplicates Z: 6 2.339 1.771 -0.311 0.348 0.800 0.400 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 3.419 1.346 0.673 0.275 0.714 0.429 CB 1.036 Z: 6 3.923 1.675 0.140 0.445 0.800 0.600 O 1.215 Z: 6 2.452 1.574 0.237 0.260 0.600 0.600 N 1.235 Z: 11 5.125 1.500 0.503 0.296 0.700 0.500 CB 1.291 Z: 6 4.227 1.366 1.038 0.407 0.800 0.600 CA 0.937 6 1.696 1.687 0.358 0.100 0.600 0.600 N 0.920 ? Z: 9 11.063 1.881 0.328 0.840 0.875 0.750 CB 1.335 9 residues pruned to eliminate duplicates Z: 10 4.688 1.622 0.279 0.432 0.889 0.667 CB 0.909 11 residues pruned to eliminate duplicates Z: 21 6.160 1.579 0.516 0.268 0.600 0.450 O 1.248 8 residues pruned to eliminate duplicates Z: 6 5.166 1.811 0.429 0.282 0.800 0.400 N 1.427 Z: 9 4.510 1.748 0.158 0.425 1.000 0.500 CB 0.852 9 residues pruned to eliminate duplicates Z: 8 4.976 1.452 0.464 0.468 0.857 0.571 CB 1.066 6 1.569 1.388 0.576 0.294 0.600 0.400 N 0.674 ? Z: 11 5.677 1.562 0.515 0.562 0.600 0.400 N 1.190 Z: 7 3.247 1.574 0.164 0.386 0.833 0.333 O 0.980 Z: 7 4.274 1.603 0.481 0.396 1.000 0.333 CB 0.821 Z: 11 5.649 1.468 0.451 0.483 0.800 0.400 CB 1.067 16 residues pruned to eliminate duplicates Z: 6 3.113 1.682 0.193 0.372 0.600 0.400 CB 1.325 Z: 8 5.442 1.681 0.594 0.594 0.857 0.571 N 0.818 8 residues pruned to eliminate duplicates 7 1.199 1.078 0.190 0.596 0.833 0.500 CB 0.418 ? Z: 7 2.481 1.401 0.849 0.258 0.667 0.500 N 0.773 Z: 9 3.398 1.264 0.349 0.338 0.750 0.250 CB 1.122 Z: 7 2.759 1.704 0.371 0.142 0.500 0.333 CB 1.501 Z: 11 4.370 1.652 0.350 0.335 0.600 0.300 CB 1.236 11 residues pruned to eliminate duplicates Z: 10 5.358 1.368 0.990 0.313 0.667 0.556 N 1.210 Z: 9 6.128 1.563 0.947 0.293 0.750 0.500 O 1.197 Z: 6 6.462 1.424 0.674 0.742 1.000 0.800 N 0.976 Z: 10 7.093 1.749 0.274 0.691 0.889 0.889 CB 1.002 15 residues pruned to eliminate duplicates Z: 7 10.019 2.046 0.047 0.841 1.000 0.500 CB 1.425 8 residues pruned to eliminate duplicates Z: 7 5.248 1.507 0.539 0.547 0.833 0.667 N 1.058 Z: 11 6.928 1.682 0.374 0.316 0.900 0.300 N 1.290 13 residues pruned to eliminate duplicates Z: 6 5.522 1.476 -0.011 0.733 1.000 1.000 CB 1.374 Z: 7 2.940 1.411 0.346 0.369 0.667 0.333 CB 1.091 Z: 8 6.529 1.762 0.382 0.382 0.857 0.571 CB 1.341 Z: 7 6.636 1.507 0.297 0.799 1.000 0.667 CB 1.067 13 residues pruned to eliminate duplicates Z: 6 2.339 1.521 0.099 0.298 1.000 0.600 CB 0.784 Z: 9 2.779 1.400 0.059 0.275 0.750 0.500 CB 1.140 Z: 7 4.476 1.754 0.292 0.487 0.667 0.500 CB 1.226 5 residues pruned to eliminate duplicates Z: 7 3.368 1.457 0.514 0.228 1.000 0.500 CB 0.856 Z: 6 4.553 1.929 -0.042 0.685 0.800 0.400 CB 1.162 8 residues pruned to eliminate duplicates Z: 7 4.989 1.949 0.089 0.369 0.833 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 2.325 1.367 0.736 0.245 0.667 0.333 CB 0.806 Z: 7 8.089 1.917 0.461 0.770 0.833 0.667 CB 1.114 7 residues pruned to eliminate duplicates Z: 6 2.422 1.492 0.165 0.290 0.800 0.600 CB 0.987 Z: 6 7.510 1.471 0.461 0.707 1.000 0.800 N 1.294 Z: 8 5.402 1.617 0.436 0.461 0.714 0.143 N 1.280 Z: 7 2.805 1.284 0.462 0.350 0.833 0.500 CB 0.861 Z: 14 3.666 1.612 0.210 0.303 0.615 0.462 N 1.054 Z: 8 4.093 1.623 0.548 0.382 0.714 0.429 CB 0.977 8 residues pruned to eliminate duplicates Z: 8 4.241 1.783 0.061 0.292 1.000 0.286 CB 1.070 16 residues pruned to eliminate duplicates Z: 8 4.792 1.692 -0.129 0.535 1.000 0.857 CB 1.187 8 1.988 1.461 0.214 0.373 0.571 0.429 CB 0.850 ? Z: 7 4.466 1.377 0.914 0.372 0.833 0.500 N 0.952 Z: 8 4.641 1.563 0.712 0.210 0.714 0.429 CB 1.292 Z: 8 3.647 1.545 0.184 0.324 0.857 0.571 CB 1.067 Z: 7 6.857 2.011 0.221 0.605 0.833 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 8 5.573 1.713 0.381 0.436 1.000 0.429 CB 0.952 Z: 6 2.055 1.162 0.642 0.430 0.600 0.600 N 0.864 Z: 11 6.642 1.729 0.407 0.667 0.800 0.700 N 0.925 5 residues pruned to eliminate duplicates Z: 10 5.421 1.743 0.031 0.670 0.889 0.667 CB 0.967 10 residues pruned to eliminate duplicates Z: 7 6.315 1.505 0.662 0.798 0.833 0.667 CB 0.953 Z: 11 4.646 1.511 -0.027 0.451 0.900 0.500 CB 1.167 Z: 7 2.696 1.857 0.413 0.275 0.667 0.333 N 0.812 Z: 8 4.425 1.556 0.184 0.272 0.857 0.714 N 1.372 Z: 6 3.068 1.487 0.154 0.527 0.800 0.600 N 0.974 Z: 11 4.911 1.549 0.259 0.285 0.800 0.600 CB 1.268 11 residues pruned to eliminate duplicates 8 1.176 1.316 0.357 0.205 0.571 0.429 CB 0.617 ? Z: 8 3.020 1.441 0.193 0.700 0.714 0.429 O 0.774 Using tripeptides from previous cycle as seeds Z: 6 3.383 1.446 0.594 0.230 0.800 0.600 O 1.124 6 residues pruned to eliminate duplicates Z: 6 5.014 1.454 0.320 0.453 1.000 0.800 O 1.225 Z: 9 7.635 1.659 0.380 0.468 1.000 0.500 CB 1.218 Z: 6 11.956 1.816 0.469 0.794 1.000 0.800 CB 1.549 Z: 8 7.914 1.449 0.792 0.723 0.857 0.714 O 1.099 7 residues pruned to eliminate duplicates Z: 6 6.950 1.411 0.683 0.787 1.000 0.800 O 1.018 5 residues pruned to eliminate duplicates Z: 7 3.114 1.241 0.526 0.620 0.833 0.167 CB 0.719 Z: 6 3.497 1.289 0.395 0.383 1.000 0.600 O 0.984 Z: 6 2.801 1.664 0.410 0.639 0.800 0.400 CB 0.586 Z: 6 5.224 1.829 0.074 0.661 0.800 0.400 CB 1.280 6 residues pruned to eliminate duplicates Z: 8 2.446 1.580 0.441 0.231 0.571 0.429 CB 0.973 Z: 6 4.066 1.522 0.426 0.457 0.800 0.400 N 1.094 8 residues pruned to eliminate duplicates Z: 6 3.176 1.369 0.487 0.208 0.800 0.600 O 1.232 Z: 6 3.272 1.830 0.497 0.380 0.600 0.000 CB 1.012 4 residues pruned to eliminate duplicates Z: 6 3.568 1.756 -0.186 0.558 1.000 0.600 CB 1.055 5 residues pruned to eliminate duplicates Z: 9 9.819 1.860 0.108 0.832 1.000 0.875 CB 1.264 10 residues pruned to eliminate duplicates Z: 8 9.164 1.999 0.050 0.775 0.857 0.714 CB 1.509 9 residues pruned to eliminate duplicates Z: 10 11.882 1.919 0.312 0.760 0.889 0.556 CB 1.405 9 residues pruned to eliminate duplicates Z: 10 10.037 1.716 0.366 0.827 1.000 0.667 CB 1.076 9 residues pruned to eliminate duplicates Z: 11 15.182 1.821 0.448 0.861 1.000 0.800 CB 1.337 11 residues pruned to eliminate duplicates Z: 10 13.070 1.822 0.466 0.857 1.000 0.667 CB 1.201 10 residues pruned to eliminate duplicates Z: 9 12.812 1.862 0.467 0.796 1.000 0.625 CB 1.279 9 residues pruned to eliminate duplicates Z: 8 8.689 1.827 0.389 0.792 0.857 0.429 CB 1.169 8 residues pruned to eliminate duplicates Z: 6 7.592 2.068 0.595 0.530 0.600 0.400 CB 1.666 6 residues pruned to eliminate duplicates Z: 11 7.458 1.848 0.342 0.433 0.700 0.100 CB 1.457 11 residues pruned to eliminate duplicates Z: 10 10.378 1.886 0.720 0.607 0.667 0.444 CB 1.445 10 residues pruned to eliminate duplicates Z: 11 10.094 1.763 0.667 0.547 0.700 0.500 O 1.481 10 residues pruned to eliminate duplicates Z: 10 14.340 1.645 0.763 0.840 1.000 0.667 CB 1.230 10 residues pruned to eliminate duplicates Z: 9 10.412 1.884 0.506 0.614 1.000 0.750 CB 1.165 Z: 8 11.134 1.816 0.497 0.810 0.857 0.714 O 1.378 8 residues pruned to eliminate duplicates Z: 8 10.104 1.899 0.347 0.724 0.857 0.714 O 1.423 8 residues pruned to eliminate duplicates Z: 10 4.741 1.793 0.318 0.446 0.667 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 13 11.098 1.782 0.538 0.486 0.833 0.500 CB 1.423 9 residues pruned to eliminate duplicates Z: 9 8.118 1.570 0.571 0.686 0.875 0.875 O 1.121 9 residues pruned to eliminate duplicates Z: 6 6.587 1.823 0.622 0.710 0.800 0.600 O 1.030 6 residues pruned to eliminate duplicates Z: 8 7.041 1.870 0.400 0.616 0.857 0.571 CB 1.062 Z: 7 5.282 1.824 0.217 0.660 0.833 0.667 CB 1.005 7 residues pruned to eliminate duplicates Z: 9 8.705 1.819 0.445 0.716 1.000 0.500 CB 0.963 8 residues pruned to eliminate duplicates Z: 8 5.691 1.696 0.436 0.748 0.714 0.429 CB 0.991 8 residues pruned to eliminate duplicates Z: 9 10.484 1.764 0.730 0.718 1.000 0.500 CB 0.997 8 residues pruned to eliminate duplicates Z: 10 10.091 1.609 0.695 0.883 0.889 0.556 CB 1.003 10 residues pruned to eliminate duplicates Z: 9 5.364 1.588 0.771 0.242 0.750 0.250 CB 1.212 Z: 7 4.827 1.906 0.190 0.678 0.833 0.500 O 0.885 8 residues pruned to eliminate duplicates Z: 6 4.129 2.012 0.264 0.655 0.600 0.400 CB 1.048 6 residues pruned to eliminate duplicates Z: 8 4.248 1.718 0.132 0.367 0.714 0.286 N 1.334 8 residues pruned to eliminate duplicates Z: 8 8.498 1.852 0.479 0.479 0.857 0.286 CB 1.397 Z: 9 8.063 1.873 0.262 0.678 0.750 0.375 N 1.365 16 residues pruned to eliminate duplicates Z: 8 13.228 1.849 0.637 0.830 1.000 0.429 CB 1.242 8 residues pruned to eliminate duplicates Z: 10 5.230 1.770 0.244 0.560 0.667 0.333 CB 1.120 10 residues pruned to eliminate duplicates Z: 11 4.698 1.783 0.501 0.475 0.600 0.100 CB 0.949 11 residues pruned to eliminate duplicates Z: 8 3.733 1.782 0.166 0.307 0.714 0.286 CB 1.179 Z: 8 3.355 1.918 0.193 0.358 0.571 0.143 CB 1.130 8 residues pruned to eliminate duplicates Z: 7 4.616 1.855 -0.014 0.498 0.833 0.333 CB 1.239 6 residues pruned to eliminate duplicates Z: 7 5.789 1.590 0.195 0.741 0.833 0.667 O 1.203 Z: 7 5.411 1.704 0.279 0.738 0.667 0.667 O 1.229 7 residues pruned to eliminate duplicates Z: 11 14.259 1.920 0.264 0.790 0.900 0.500 O 1.600 18 residues pruned to eliminate duplicates Z: 12 12.040 1.788 0.448 0.792 0.909 0.636 CB 1.193 12 residues pruned to eliminate duplicates Z: 9 13.340 1.919 0.363 0.846 0.875 0.625 CB 1.531 9 residues pruned to eliminate duplicates Z: 10 16.046 1.876 0.546 0.843 0.889 0.444 CB 1.544 11 residues pruned to eliminate duplicates Z: 10 9.684 1.881 0.347 0.755 0.667 0.556 CB 1.522 10 residues pruned to eliminate duplicates Z: 11 10.346 1.915 0.188 0.713 0.800 0.700 CB 1.482 11 residues pruned to eliminate duplicates Z: 11 8.575 1.778 0.523 0.655 0.700 0.600 CB 1.238 11 residues pruned to eliminate duplicates Z: 14 12.021 2.041 0.206 0.501 0.846 0.538 CB 1.599 16 residues pruned to eliminate duplicates Z: 15 13.594 1.949 0.366 0.672 0.857 0.571 CB 1.358 21 residues pruned to eliminate duplicates Z: 9 14.395 2.026 0.840 0.606 0.750 0.625 O 1.646 9 residues pruned to eliminate duplicates Z: 13 12.239 1.935 0.450 0.439 0.917 0.667 N 1.463 13 residues pruned to eliminate duplicates Z: 9 11.270 2.098 0.047 0.769 1.000 0.875 CB 1.430 9 residues pruned to eliminate duplicates Z: 12 14.807 2.131 0.160 0.613 1.000 0.727 CB 1.622 12 residues pruned to eliminate duplicates Z: 11 10.008 1.913 0.130 0.751 1.000 0.800 CB 1.170 11 residues pruned to eliminate duplicates Z: 11 11.649 1.914 0.352 0.810 0.800 0.400 CB 1.358 11 residues pruned to eliminate duplicates Z: 14 12.602 1.956 0.402 0.590 0.923 0.769 CB 1.267 13 residues pruned to eliminate duplicates Z: 12 12.550 1.833 0.604 0.807 0.727 0.636 CB 1.355 12 residues pruned to eliminate duplicates Z: 13 13.277 2.055 0.339 0.587 0.917 0.500 CB 1.398 13 residues pruned to eliminate duplicates Z: 15 14.074 2.007 0.315 0.620 0.857 0.500 CB 1.485 15 residues pruned to eliminate duplicates Z: 15 9.924 1.908 0.048 0.584 0.857 0.643 CB 1.428 15 residues pruned to eliminate duplicates Z: 6 2.146 1.825 0.539 0.392 0.400 0.200 CB 0.957 6 residues pruned to eliminate duplicates Z: 8 5.478 1.775 0.254 0.350 0.857 0.714 CB 1.277 7 residues pruned to eliminate duplicates Z: 7 5.757 1.898 0.129 0.435 0.833 0.833 CB 1.408 8 residues pruned to eliminate duplicates 6 1.918 1.666 0.247 0.137 0.600 0.200 CB 1.080 ? Z: 6 2.665 1.601 0.232 0.190 0.800 0.200 O 1.095 6 residues pruned to eliminate duplicates Z: 22 8.122 1.792 0.321 0.315 0.762 0.476 CB 1.207 22 residues pruned to eliminate duplicates Z: 20 12.423 1.763 0.382 0.434 0.947 0.474 CB 1.321 36 residues pruned to eliminate duplicates Z: 8 5.495 1.340 0.853 0.478 0.857 0.429 O 0.998 8 residues pruned to eliminate duplicates Z: 18 11.172 1.929 0.290 0.381 0.882 0.588 CB 1.402 18 residues pruned to eliminate duplicates Z: 12 6.443 1.984 -0.084 0.502 0.818 0.636 CB 1.303 12 residues pruned to eliminate duplicates Z: 26 10.376 1.761 0.468 0.309 0.760 0.400 CB 1.305 33 residues pruned to eliminate duplicates Z: 9 5.775 1.670 0.517 0.599 0.875 0.250 CB 0.838 Z: 6 3.787 1.487 0.969 0.357 0.800 0.400 CB 0.844 6 residues pruned to eliminate duplicates Z: 10 2.108 1.558 0.069 0.536 0.556 0.222 CB 0.733 10 residues pruned to eliminate duplicates 6 1.423 1.721 0.075 0.260 0.600 0.000 CB 0.754 ? Z: 6 10.687 2.090 0.579 0.732 1.000 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 14 12.100 1.605 0.585 0.847 0.923 0.846 CB 1.061 23 residues pruned to eliminate duplicates Z: 11 14.828 1.846 0.555 0.761 1.000 1.000 O 1.295 18 residues pruned to eliminate duplicates Z: 12 17.677 1.854 0.528 0.879 1.000 0.818 O 1.365 11 residues pruned to eliminate duplicates Z: 12 13.034 1.840 0.271 0.844 1.000 0.909 O 1.250 11 residues pruned to eliminate duplicates Z: 14 15.999 1.705 0.505 0.778 1.000 0.692 CB 1.352 14 residues pruned to eliminate duplicates Z: 11 21.029 1.953 0.583 0.832 1.000 1.000 N 1.615 11 residues pruned to eliminate duplicates Z: 9 15.324 1.741 0.965 0.864 1.000 1.000 N 1.161 9 residues pruned to eliminate duplicates Z: 7 11.687 1.904 0.568 0.829 0.833 0.667 O 1.443 7 residues pruned to eliminate duplicates Z: 6 16.000 1.923 0.892 0.775 1.000 1.000 O 1.542 6 residues pruned to eliminate duplicates Z: 9 4.931 1.834 0.612 0.209 0.625 0.500 O 1.330 9 residues pruned to eliminate duplicates Z: 9 4.144 1.763 0.169 0.192 0.750 0.375 O 1.370 9 residues pruned to eliminate duplicates Z: 10 9.256 1.841 0.347 0.454 0.889 0.556 O 1.467 8 residues pruned to eliminate duplicates Z: 9 12.287 1.963 0.360 0.562 1.000 0.250 O 1.532 9 residues pruned to eliminate duplicates Z: 10 8.669 1.707 0.541 0.566 0.889 0.333 CB 1.159 8 residues pruned to eliminate duplicates Z: 10 8.569 1.792 0.244 0.481 1.000 0.444 CB 1.306 10 residues pruned to eliminate duplicates Z: 11 9.180 1.901 0.220 0.429 0.900 0.500 N 1.497 11 residues pruned to eliminate duplicates Z: 9 4.174 1.940 0.521 0.165 0.500 0.125 CB 1.504 7 residues pruned to eliminate duplicates Z: 11 8.543 1.851 0.524 0.489 0.700 0.400 N 1.384 11 residues pruned to eliminate duplicates Z: 11 3.432 1.764 0.407 0.179 0.500 0.300 CB 1.289 11 residues pruned to eliminate duplicates Z: 10 2.825 1.814 0.564 0.212 0.444 0.222 CB 1.049 10 residues pruned to eliminate duplicates Z: 17 4.925 1.895 0.148 0.201 0.625 0.062 CB 1.291 17 residues pruned to eliminate duplicates Z: 11 2.871 1.693 0.303 0.224 0.600 0.100 CB 0.947 11 residues pruned to eliminate duplicates Z: 13 5.103 1.860 0.031 0.428 0.583 0.167 CB 1.420 13 residues pruned to eliminate duplicates Z: 14 6.872 1.854 0.373 0.220 0.692 0.231 N 1.501 29 residues pruned to eliminate duplicates Z: 7 2.919 1.348 0.402 0.636 0.667 0.333 O 0.833 7 residues pruned to eliminate duplicates Z: 15 3.387 1.757 0.245 0.192 0.429 0.214 CB 1.396 15 residues pruned to eliminate duplicates Z: 17 4.374 1.766 0.144 0.233 0.625 0.125 CB 1.183 17 residues pruned to eliminate duplicates Z: 12 3.133 1.831 0.198 0.248 0.545 0.182 CB 1.055 12 residues pruned to eliminate duplicates Z: 9 2.588 1.629 0.121 0.181 0.625 0.125 N 1.176 9 residues pruned to eliminate duplicates Z: 8 4.076 1.975 0.439 0.136 0.571 0.286 N 1.491 9 residues pruned to eliminate duplicates Z: 10 7.983 1.888 0.175 0.691 0.889 0.333 CB 1.132 Z: 9 9.102 1.940 0.309 0.775 0.750 0.250 CB 1.324 20 residues pruned to eliminate duplicates Z: 9 9.801 1.819 0.230 0.791 1.000 0.250 CB 1.200 11 residues pruned to eliminate duplicates Z: 10 6.327 1.754 0.558 0.729 0.667 0.333 CB 0.942 10 residues pruned to eliminate duplicates Z: 10 7.521 1.906 0.286 0.692 0.667 0.222 CB 1.286 10 residues pruned to eliminate duplicates Z: 12 11.007 2.138 0.344 0.492 0.909 0.545 CB 1.282 6 residues pruned to eliminate duplicates Z: 7 6.340 2.171 0.054 0.624 0.833 0.167 CB 1.208 6 residues pruned to eliminate duplicates Z: 8 9.040 2.029 0.220 0.557 1.000 0.286 CB 1.305 17 residues pruned to eliminate duplicates Z: 6 11.822 2.248 0.408 0.624 0.800 0.800 CB 1.859 6 residues pruned to eliminate duplicates Z: 15 9.900 2.051 0.614 0.420 0.643 0.357 CB 1.352 15 residues pruned to eliminate duplicates Z: 16 9.338 2.093 0.351 0.407 0.667 0.333 CB 1.410 16 residues pruned to eliminate duplicates Z: 13 10.263 2.126 0.309 0.455 0.750 0.333 CB 1.486 13 residues pruned to eliminate duplicates Z: 18 9.857 2.056 0.352 0.317 0.824 0.471 CB 1.279 18 residues pruned to eliminate duplicates Z: 11 8.424 2.040 0.241 0.326 0.900 0.800 CB 1.415 11 residues pruned to eliminate duplicates Z: 17 11.922 1.982 0.426 0.387 0.812 0.562 CB 1.463 18 residues pruned to eliminate duplicates Z: 11 11.530 1.753 0.328 0.668 1.000 0.400 CB 1.341 21 residues pruned to eliminate duplicates Z: 8 9.908 1.730 0.376 0.818 0.857 0.857 N 1.392 8 residues pruned to eliminate duplicates Z: 7 4.985 1.730 0.236 0.373 0.833 0.667 CB 1.308 7 residues pruned to eliminate duplicates Z: 10 11.113 1.847 0.475 0.501 1.000 0.556 CB 1.358 11 residues pruned to eliminate duplicates Z: 10 8.259 1.733 0.410 0.730 0.778 0.444 O 1.178 10 residues pruned to eliminate duplicates Z: 14 12.484 1.827 0.504 0.515 0.846 0.538 CB 1.467 10 residues pruned to eliminate duplicates Z: 10 9.525 1.681 0.453 0.780 0.889 0.778 O 1.142 10 residues pruned to eliminate duplicates Z: 13 10.829 1.807 0.314 0.576 0.917 0.333 CB 1.335 13 residues pruned to eliminate duplicates Z: 10 9.575 1.804 0.364 0.672 0.889 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 11 5.008 1.770 0.310 0.327 0.900 0.100 CB 0.918 11 residues pruned to eliminate duplicates Z: 8 6.248 1.852 0.200 0.391 0.857 0.429 N 1.391 8 residues pruned to eliminate duplicates Z: 7 10.467 1.914 0.555 0.762 0.833 0.833 CB 1.366 7 residues pruned to eliminate duplicates Z: 8 10.469 1.915 0.179 0.831 1.000 0.571 CB 1.318 8 residues pruned to eliminate duplicates Z: 8 13.070 1.920 0.445 0.716 1.000 0.714 CB 1.464 8 residues pruned to eliminate duplicates Z: 8 9.154 1.919 0.453 0.746 0.857 0.857 CB 1.162 8 residues pruned to eliminate duplicates Z: 10 11.258 1.797 0.451 0.729 0.889 0.778 CB 1.317 10 residues pruned to eliminate duplicates Z: 6 4.002 1.742 0.631 0.657 0.600 0.600 CB 0.907 Z: 6 6.317 1.457 0.403 0.811 1.000 0.600 CB 1.054 Z: 8 4.996 1.515 0.674 0.687 0.714 0.571 CB 0.878 6 residues pruned to eliminate duplicates Z: 9 10.920 1.634 0.782 0.627 0.875 0.500 N 1.344 8 residues pruned to eliminate duplicates Z: 7 8.037 1.577 0.950 0.654 0.833 0.500 N 1.110 7 residues pruned to eliminate duplicates Z: 12 10.493 1.795 0.410 0.458 0.909 0.455 N 1.435 11 residues pruned to eliminate duplicates Z: 10 9.793 1.619 0.504 0.680 0.889 0.333 CB 1.278 10 residues pruned to eliminate duplicates Z: 10 4.748 1.547 0.543 0.215 0.778 0.222 O 1.192 7 residues pruned to eliminate duplicates 275 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 7 E: 8 F: 9 G: 9 H: 8 I: 6 J: 11 K: 9 L: 10 M: 11 N: 10 O: 16 P: 7 Q: 31 R: 13 S: 24 T: 16 U: 14 V: 9 W: 12 X: 13 CC for partial structure against native data = 15.65 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.422, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.602 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.643 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.653 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.659 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2474 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 625 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.117 1.859 0.192 0.812 0.875 0.625 N 1.128 B: 10 10.654 1.872 0.220 0.886 1.000 0.889 CB 1.122 C: 9 12.493 1.748 0.243 0.885 1.000 0.750 N 1.468 D: 11 10.292 1.633 0.341 0.795 1.000 0.500 CB 1.148 10 residues pruned to eliminate duplicates E: 21 8.599 1.857 0.455 0.415 0.800 0.500 CB 0.972 F: 10 4.369 1.919 0.301 0.476 0.667 0.333 CB 0.896 10 residues pruned to eliminate duplicates G: 9 4.861 1.661 0.378 0.449 0.750 0.375 CB 1.055 H: 16 6.715 1.782 0.205 0.402 0.867 0.400 CB 1.033 I: 10 6.742 1.739 0.498 0.523 0.667 0.556 CB 1.265 J: 7 9.428 1.887 0.308 0.861 1.000 0.833 CB 1.146 K: 15 9.162 1.943 0.261 0.364 0.786 0.571 CB 1.471 L: 6 6.999 2.124 0.167 0.627 0.800 0.800 CB 1.400 6 residues pruned to eliminate duplicates M: 11 12.473 1.997 0.192 0.780 1.000 0.600 CB 1.295 9 residues pruned to eliminate duplicates N: 10 7.011 1.859 0.260 0.447 0.778 0.444 CB 1.353 O: 10 4.027 1.425 0.370 0.273 0.778 0.444 CB 1.144 P: 9 3.989 1.718 0.734 0.619 0.750 0.500 CB 0.564 9 residues pruned to eliminate duplicates Q: 11 5.521 1.870 0.339 0.202 0.700 0.500 O 1.418 R: 7 7.892 1.943 0.595 0.405 0.833 0.667 CB 1.379 6 residues pruned to eliminate duplicates S: 7 3.057 1.599 0.440 0.246 0.667 0.333 CB 1.089 T: 6 4.558 1.834 0.258 0.412 0.600 0.600 O 1.614 U: 9 5.830 1.840 -0.014 0.641 0.750 0.625 N 1.328 9 residues pruned to eliminate duplicates V: 9 11.822 1.750 0.357 0.904 1.000 0.875 CB 1.253 9 residues pruned to eliminate duplicates W: 7 8.891 1.792 0.509 0.848 1.000 0.833 CB 0.996 X: 10 4.380 1.535 0.362 0.358 0.667 0.333 N 1.222 Y: 6 5.469 1.629 0.624 0.766 1.000 0.800 CB 0.730 Z: 7 2.893 1.569 0.462 0.374 0.667 0.333 N 0.884 Z: 13 7.583 2.003 0.256 0.469 0.750 0.333 CB 1.198 11 residues pruned to eliminate duplicates Z: 8 10.367 2.026 0.209 0.589 0.857 0.714 O 1.713 Z: 14 12.505 1.918 0.752 0.531 0.769 0.385 CB 1.301 14 residues pruned to eliminate duplicates Z: 7 6.172 1.660 0.140 0.803 1.000 0.833 CB 1.022 Z: 7 9.548 1.741 0.439 0.807 1.000 0.667 CB 1.190 Z: 8 2.371 1.531 0.356 0.274 0.429 0.429 C 1.302 Z: 8 2.232 1.867 -0.191 0.536 0.857 0.286 CB 0.630 Z: 8 5.802 1.676 0.143 0.672 1.000 0.571 CB 0.977 8 residues pruned to eliminate duplicates 6 1.415 1.338 -0.055 0.299 0.800 0.400 CB 0.783 ? Z: 9 4.475 1.885 -0.179 0.717 0.625 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 11 9.359 1.721 0.703 0.731 0.900 0.500 CB 0.912 Z: 11 5.709 1.818 0.238 0.677 0.800 0.400 CB 0.852 11 residues pruned to eliminate duplicates Z: 14 9.088 1.925 0.319 0.458 0.692 0.462 N 1.496 14 residues pruned to eliminate duplicates Z: 9 12.208 2.081 0.173 0.812 0.875 0.500 CB 1.540 6 residues pruned to eliminate duplicates Z: 9 5.211 1.842 -0.162 0.687 0.875 0.750 CB 1.150 9 residues pruned to eliminate duplicates 6 1.265 1.556 -0.031 0.402 0.600 0.600 CB 0.693 ? Z: 9 4.138 1.636 0.026 0.542 0.750 0.750 CB 1.115 7 residues pruned to eliminate duplicates Z: 7 3.217 1.707 0.385 0.238 0.667 0.333 CB 1.129 Z: 14 10.192 1.965 0.604 0.605 0.692 0.462 CB 1.172 14 residues pruned to eliminate duplicates Z: 7 2.430 1.712 -0.040 0.295 0.667 0.500 N 1.138 Z: 8 11.248 1.779 0.676 0.830 0.857 0.714 N 1.251 Z: 6 2.482 1.345 0.442 0.426 0.600 0.400 N 1.030 Z: 9 2.934 1.686 0.268 0.169 0.750 0.500 N 0.967 7 residues pruned to eliminate duplicates Z: 7 4.302 1.692 0.396 0.377 0.667 0.500 O 1.272 Z: 8 5.315 1.645 0.297 0.347 0.857 0.429 CB 1.297 Z: 14 5.044 1.804 0.232 0.443 0.769 0.615 CB 0.867 Z: 9 5.769 1.786 0.273 0.734 0.875 0.625 CB 0.831 9 residues pruned to eliminate duplicates Z: 10 6.927 1.867 0.118 0.389 0.889 0.333 CB 1.400 Z: 11 9.079 1.819 0.260 0.833 0.900 0.900 O 1.045 Z: 13 4.880 1.531 0.636 0.646 0.917 0.583 CB 0.535 Z: 10 6.786 1.720 0.428 0.662 0.778 0.556 O 1.019 Z: 9 3.404 1.601 0.040 0.272 0.875 0.500 CB 1.070 Z: 6 3.835 1.909 0.211 0.461 0.600 0.400 CB 1.287 Z: 6 2.666 1.504 0.324 0.414 0.600 0.400 CA 1.092 Z: 6 3.172 1.396 0.788 0.490 0.800 0.400 CB 0.718 Z: 8 8.511 1.608 0.731 0.762 1.000 0.571 CB 0.916 21 residues pruned to eliminate duplicates Z: 8 5.178 1.889 -0.145 0.698 0.857 0.714 O 1.180 Z: 6 2.457 1.537 -0.079 0.604 0.600 0.400 CB 1.172 Z: 11 6.867 1.808 0.053 0.844 1.000 0.900 CB 0.848 11 residues pruned to eliminate duplicates Z: 8 6.464 1.820 0.558 0.611 0.857 0.714 CB 0.904 Z: 6 5.623 1.644 0.590 0.498 0.800 0.800 N 1.205 Z: 10 5.545 1.712 0.456 0.271 0.778 0.556 CB 1.237 10 residues pruned to eliminate duplicates Z: 16 12.077 1.769 0.565 0.500 0.867 0.533 CB 1.300 16 residues pruned to eliminate duplicates Z: 6 3.736 1.851 0.002 0.299 0.800 0.600 N 1.410 6 residues pruned to eliminate duplicates 7 1.221 1.307 0.427 0.379 0.500 0.333 O 0.608 ? Z: 8 8.644 1.662 0.274 0.871 1.000 0.714 N 1.126 Z: 6 5.677 1.717 0.479 0.490 0.800 0.600 O 1.262 6 1.863 1.485 1.009 0.299 0.600 0.400 CB 0.582 ? Z: 6 4.732 1.524 0.327 0.822 1.000 0.800 CB 0.791 9 1.248 1.325 0.068 0.221 0.500 0.250 CB 0.864 ? 6 1.120 1.361 -0.174 0.282 0.800 0.800 N 0.711 ? Z: 7 5.430 1.588 0.669 0.332 1.000 0.667 O 1.006 6 1.444 1.230 0.629 0.378 0.600 0.400 N 0.612 ? Z: 7 5.059 1.663 0.085 0.865 1.000 0.833 CB 0.839 Z: 6 4.663 1.673 0.137 0.631 0.800 0.600 CB 1.212 Z: 6 5.674 1.838 0.068 0.867 0.800 0.600 CB 1.182 Z: 8 9.420 1.846 0.470 0.773 0.857 0.857 CB 1.202 5 residues pruned to eliminate duplicates Z: 10 3.112 1.654 0.072 0.340 0.778 0.333 CB 0.896 Z: 6 2.269 1.619 0.165 0.430 0.600 0.400 O 0.964 Z: 7 3.616 1.492 0.396 0.490 0.833 0.667 CB 0.859 Z: 6 5.303 1.758 0.241 0.369 0.800 0.800 CB 1.563 10 residues pruned to eliminate duplicates Z: 12 6.594 1.957 0.289 0.328 0.818 0.364 CB 1.163 Z: 13 10.771 1.851 0.382 0.576 0.833 0.583 CB 1.355 21 residues pruned to eliminate duplicates Z: 6 2.406 1.255 0.545 0.495 0.800 0.400 CB 0.697 Z: 9 2.848 1.661 0.574 0.190 0.500 0.250 CB 1.115 Z: 6 2.260 1.586 0.548 0.161 0.600 0.000 O 1.037 Z: 7 9.021 1.812 0.667 0.751 0.833 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 10 5.685 1.800 0.325 0.740 0.778 0.667 CB 0.824 Z: 12 2.796 1.694 -0.153 0.349 0.636 0.364 CB 1.088 Z: 9 7.262 1.718 0.395 0.741 0.875 0.625 CB 0.986 Z: 6 3.012 1.757 0.259 0.288 0.800 0.400 CB 0.965 Z: 8 3.682 1.754 0.206 0.464 0.714 0.429 CB 0.956 Z: 6 4.543 1.394 0.148 0.853 1.000 0.800 O 0.939 Z: 6 3.693 1.390 0.143 0.703 1.000 0.600 N 0.864 Z: 6 2.554 1.529 0.074 0.230 0.800 0.200 CB 1.192 Z: 10 3.544 1.759 0.260 0.284 0.667 0.444 CB 1.021 Z: 6 2.427 1.359 0.933 0.292 0.800 0.400 CB 0.652 Z: 8 3.125 1.461 0.481 0.323 0.714 0.286 CB 0.928 Z: 10 5.681 1.677 0.382 0.527 0.778 0.333 CB 1.023 Z: 7 4.113 1.583 0.669 0.332 0.667 0.333 O 1.146 Z: 6 4.842 1.467 0.651 0.509 0.800 0.600 O 1.108 Z: 11 2.801 1.555 0.218 0.166 0.600 0.300 O 1.170 5 residues pruned to eliminate duplicates Z: 7 9.065 1.767 0.400 0.870 1.000 0.667 O 1.092 7 residues pruned to eliminate duplicates Z: 8 5.328 1.723 0.363 0.313 0.714 0.429 N 1.477 7 residues pruned to eliminate duplicates Z: 8 3.199 1.491 0.523 0.375 0.714 0.429 CB 0.853 Z: 6 2.029 1.341 0.464 0.318 0.800 0.400 CB 0.706 Z: 8 2.628 1.504 0.171 0.222 0.714 0.286 CB 1.093 Z: 6 2.977 1.465 0.620 0.297 0.800 0.600 CB 0.880 Z: 10 6.755 1.770 0.270 0.543 0.778 0.444 CB 1.235 Z: 7 4.300 1.593 0.422 0.247 0.833 0.333 N 1.244 Z: 10 9.163 1.579 0.574 0.841 1.000 0.667 CB 0.917 7 residues pruned to eliminate duplicates Z: 9 4.272 1.690 0.055 0.204 1.000 0.375 CB 1.204 Z: 6 3.436 1.405 0.671 0.461 0.800 0.200 CB 0.851 Z: 6 4.018 1.404 0.659 0.511 0.800 0.600 O 0.954 Z: 12 5.394 1.556 0.286 0.319 0.727 0.455 CB 1.364 10 residues pruned to eliminate duplicates Z: 6 2.700 1.810 -0.090 0.353 0.600 0.400 N 1.433 Z: 8 2.922 1.477 0.444 0.515 0.714 0.286 CB 0.714 Z: 9 5.016 1.608 1.086 0.192 0.625 0.375 CB 1.222 Z: 8 6.047 1.159 0.528 0.821 1.000 0.857 C 0.976 Z: 6 3.066 1.602 0.466 0.296 0.600 0.600 CB 1.223 Z: 6 7.492 1.321 0.753 0.754 1.000 0.600 N 1.153 Z: 8 2.346 1.463 0.293 0.227 0.714 0.286 CB 0.903 Z: 18 7.703 1.504 0.420 0.403 0.824 0.529 N 1.175 Z: 9 4.585 1.433 0.582 0.306 0.750 0.500 N 1.183 Z: 7 3.609 1.621 0.270 0.378 0.833 0.667 N 0.978 Z: 6 3.418 1.254 1.060 0.770 0.800 0.600 N 0.583 Z: 13 4.368 1.543 0.453 0.323 0.667 0.333 CB 1.025 Z: 8 9.142 1.675 0.875 0.590 0.857 0.429 CB 1.177 Z: 6 3.436 1.803 0.034 0.554 0.800 0.400 CB 0.976 Z: 7 2.134 1.359 0.281 0.293 0.667 0.333 O 0.947 Z: 11 5.483 1.278 0.733 0.762 0.800 0.300 O 0.776 6 1.218 1.445 -0.249 0.283 0.600 0.400 N 1.069 ? Z: 13 5.541 1.621 0.058 0.676 0.833 0.417 CB 0.952 13 residues pruned to eliminate duplicates Z: 8 6.909 1.813 0.189 0.483 1.000 0.714 CB 1.233 Z: 6 2.101 1.420 0.194 0.299 0.800 0.800 CB 0.867 Z: 6 3.409 1.754 0.432 0.362 0.600 0.400 O 1.173 Z: 6 4.239 1.684 0.455 0.261 1.000 0.400 N 1.017 Z: 6 4.185 1.588 0.083 0.505 1.000 0.200 CB 1.083 Z: 7 3.106 1.626 0.143 0.357 0.833 0.500 CB 0.956 6 1.685 1.193 0.217 0.733 0.600 0.400 O 0.702 ? Z: 6 3.594 1.469 0.403 0.296 0.800 0.600 CA 1.225 Z: 7 2.762 1.469 0.198 0.465 0.667 0.500 O 0.996 Z: 12 5.372 1.493 0.343 0.345 0.818 0.545 N 1.168 27 residues pruned to eliminate duplicates 6 1.522 1.082 1.051 0.499 0.600 0.400 O 0.512 ? 6 1.189 1.449 0.098 0.133 0.600 0.600 N 0.880 ? 6 1.239 1.897 -0.081 0.100 0.400 0.200 CB 1.324 ? 6 0.615 1.279 0.133 0.339 0.600 0.200 CB 0.377 ? Z: 10 3.940 1.393 0.727 0.266 0.667 0.333 N 1.068 Z: 7 2.749 1.439 0.106 0.252 0.833 0.333 O 1.125 Z: 8 3.020 1.432 0.216 0.568 0.571 0.571 N 1.074 Z: 7 4.549 1.684 0.124 0.604 0.833 0.667 O 1.066 6 1.595 1.537 0.581 0.196 0.600 0.200 CB 0.702 ? Z: 10 2.689 1.738 0.033 0.093 0.667 0.556 CB 1.263 Z: 7 3.383 1.499 0.696 0.259 0.667 0.500 O 1.074 Z: 11 3.676 1.551 0.385 0.216 0.700 0.300 CB 1.080 6 1.319 1.580 0.398 0.308 0.400 0.200 CB 0.827 ? Z: 9 5.316 1.591 0.340 0.649 0.750 0.625 CB 1.023 18 residues pruned to eliminate duplicates Z: 15 11.254 1.816 0.238 0.544 0.929 0.643 CB 1.380 16 residues pruned to eliminate duplicates Z: 6 5.319 1.728 0.593 0.179 1.000 0.600 O 1.272 Z: 7 2.673 1.476 -0.020 0.434 1.000 0.667 CB 0.808 Z: 8 5.554 1.669 0.446 0.299 0.857 0.429 CB 1.269 Z: 8 3.723 1.427 0.714 0.404 0.714 0.571 O 0.890 Z: 6 3.410 1.408 0.648 0.376 0.800 0.400 N 0.938 6 residues pruned to eliminate duplicates Z: 13 4.639 1.717 0.102 0.286 0.667 0.167 CB 1.350 7 1.459 1.310 -0.051 0.394 0.833 0.333 CB 0.643 ? Z: 6 3.567 1.423 0.714 0.453 0.600 0.600 O 1.144 Z: 11 5.501 1.804 0.067 0.353 0.800 0.500 CB 1.326 Z: 6 3.258 1.115 0.504 0.711 1.000 0.600 N 0.717 Z: 6 2.860 1.508 0.321 0.356 0.600 0.400 CB 1.251 Z: 7 5.167 1.771 0.086 0.403 0.833 0.333 CB 1.458 6 residues pruned to eliminate duplicates Z: 6 5.345 1.626 0.504 0.855 1.000 0.800 N 0.722 6 residues pruned to eliminate duplicates 7 1.587 1.389 0.005 0.095 0.833 0.167 N 0.936 ? Z: 9 3.130 1.406 0.395 0.330 0.625 0.500 CB 1.087 Z: 8 2.231 1.615 0.467 0.210 0.571 0.286 CB 0.877 6 residues pruned to eliminate duplicates Z: 12 2.642 1.473 0.051 0.168 0.727 0.182 CB 1.060 Z: 7 2.547 1.777 0.291 0.373 0.833 0.667 CB 0.623 Using tripeptides from previous cycle as seeds Z: 10 5.167 1.663 0.430 0.381 0.778 0.667 CB 1.057 7 residues pruned to eliminate duplicates Z: 7 2.055 1.183 0.311 0.527 1.000 0.500 CB 0.526 6 residues pruned to eliminate duplicates Z: 6 3.099 1.428 0.325 0.245 0.800 0.600 N 1.228 Z: 6 4.292 1.716 0.150 0.497 1.000 0.600 CB 0.976 6 residues pruned to eliminate duplicates Z: 9 3.853 2.033 -0.087 0.346 0.500 0.375 CB 1.735 Z: 7 8.345 1.710 0.358 0.761 1.000 0.833 CB 1.163 Z: 14 5.559 1.440 0.453 0.537 0.769 0.538 N 0.924 7 residues pruned to eliminate duplicates Z: 9 9.609 1.808 0.473 0.462 1.000 0.625 CB 1.326 13 residues pruned to eliminate duplicates Z: 6 11.805 1.817 0.605 0.813 1.000 0.600 CB 1.379 Z: 6 8.958 1.818 0.292 0.731 1.000 0.400 CB 1.385 6 residues pruned to eliminate duplicates Z: 7 6.794 1.705 0.557 0.457 0.833 0.333 CB 1.311 5 residues pruned to eliminate duplicates Z: 7 5.601 1.665 0.413 0.699 0.667 0.500 CB 1.216 7 residues pruned to eliminate duplicates Z: 7 5.225 1.760 0.278 0.496 0.667 0.167 N 1.428 7 residues pruned to eliminate duplicates Z: 9 2.165 1.409 0.382 0.128 0.750 0.500 CB 0.835 8 residues pruned to eliminate duplicates Z: 12 3.778 1.563 0.498 0.275 0.636 0.182 N 0.986 Z: 6 4.460 1.637 0.679 0.707 0.800 0.800 CB 0.752 6 residues pruned to eliminate duplicates Z: 9 6.333 1.491 0.748 0.349 0.875 0.250 N 1.156 9 residues pruned to eliminate duplicates Z: 12 8.479 1.678 0.314 0.638 0.818 0.727 CB 1.246 10 residues pruned to eliminate duplicates Z: 11 9.248 1.849 0.181 0.799 0.900 0.800 CB 1.146 11 residues pruned to eliminate duplicates Z: 11 8.839 1.749 0.207 0.789 0.900 0.500 CB 1.141 11 residues pruned to eliminate duplicates Z: 7 5.231 1.892 0.102 0.572 0.667 0.333 CB 1.432 7 residues pruned to eliminate duplicates Z: 8 4.685 1.836 0.120 0.359 0.857 0.429 CB 1.170 9 residues pruned to eliminate duplicates Z: 7 6.359 1.680 0.106 0.630 1.000 0.333 CB 1.236 7 residues pruned to eliminate duplicates Z: 10 13.122 1.730 0.425 0.811 1.000 0.778 N 1.353 10 residues pruned to eliminate duplicates Z: 12 7.325 1.801 0.311 0.454 0.727 0.364 CB 1.348 23 residues pruned to eliminate duplicates Z: 11 6.093 1.849 0.246 0.365 0.700 0.600 CB 1.382 11 residues pruned to eliminate duplicates Z: 10 9.171 1.892 0.465 0.404 1.000 0.444 CB 1.220 10 residues pruned to eliminate duplicates Z: 10 8.159 1.901 0.333 0.441 0.889 0.444 CB 1.283 10 residues pruned to eliminate duplicates Z: 9 14.352 1.963 0.530 0.604 1.000 0.500 CB 1.530 9 residues pruned to eliminate duplicates Z: 11 12.818 1.755 0.580 0.762 0.900 0.700 CB 1.286 10 residues pruned to eliminate duplicates Z: 10 7.769 1.747 0.526 0.813 0.889 0.667 CB 0.833 Z: 7 5.020 1.768 0.194 0.841 1.000 0.833 CB 0.724 7 residues pruned to eliminate duplicates Z: 6 5.090 1.858 0.239 0.683 1.000 0.800 CB 0.835 6 residues pruned to eliminate duplicates Z: 7 4.852 1.841 0.420 0.680 0.833 0.833 CB 0.770 7 residues pruned to eliminate duplicates Z: 8 9.289 1.807 0.617 0.738 0.857 0.571 CB 1.133 9 residues pruned to eliminate duplicates Z: 8 5.545 1.621 0.707 0.778 1.000 0.571 CB 0.593 8 residues pruned to eliminate duplicates Z: 9 8.339 1.827 0.484 0.574 0.875 0.375 CB 1.157 8 residues pruned to eliminate duplicates Z: 10 9.445 1.803 0.678 0.761 0.889 0.667 CB 0.929 10 residues pruned to eliminate duplicates Z: 8 4.316 1.706 0.091 0.422 0.714 0.286 O 1.332 Z: 7 3.143 1.871 -0.046 0.541 0.667 0.167 O 1.037 12 residues pruned to eliminate duplicates Z: 9 5.344 1.835 -0.186 0.700 0.875 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 11 13.713 1.875 0.255 0.772 1.000 0.700 N 1.449 18 residues pruned to eliminate duplicates Z: 11 10.603 1.777 0.518 0.675 0.800 0.200 CB 1.322 12 residues pruned to eliminate duplicates Z: 10 12.384 1.877 0.576 0.736 0.889 0.444 CB 1.270 10 residues pruned to eliminate duplicates Z: 9 10.286 1.646 0.557 0.744 1.000 0.625 CB 1.141 9 residues pruned to eliminate duplicates Z: 13 9.593 1.782 0.399 0.652 0.917 0.417 CB 1.052 12 residues pruned to eliminate duplicates Z: 8 9.907 1.846 0.324 0.851 1.000 0.714 O 1.134 8 residues pruned to eliminate duplicates Z: 6 6.405 1.748 0.456 0.707 0.800 0.600 N 1.165 5 residues pruned to eliminate duplicates Z: 10 13.430 1.786 0.758 0.815 0.889 0.556 N 1.220 10 residues pruned to eliminate duplicates Z: 10 11.579 1.796 0.412 0.808 0.778 0.333 O 1.496 10 residues pruned to eliminate duplicates Z: 8 12.002 1.845 0.282 0.796 1.000 0.857 O 1.480 8 residues pruned to eliminate duplicates Z: 12 9.797 1.655 0.511 0.647 0.909 0.545 CB 1.133 12 residues pruned to eliminate duplicates Z: 8 13.364 1.879 0.404 0.812 1.000 0.714 CB 1.460 8 residues pruned to eliminate duplicates Z: 10 13.783 1.866 0.254 0.842 1.000 0.667 CB 1.463 10 residues pruned to eliminate duplicates Z: 8 9.132 1.833 0.359 0.731 1.000 0.714 CB 1.125 8 residues pruned to eliminate duplicates Z: 15 9.682 1.941 0.041 0.392 0.929 0.357 N 1.546 11 residues pruned to eliminate duplicates Z: 9 15.925 2.131 0.439 0.717 0.875 0.625 CB 1.724 13 residues pruned to eliminate duplicates Z: 13 14.590 2.034 0.370 0.675 0.833 0.833 CB 1.544 9 residues pruned to eliminate duplicates Z: 11 16.019 1.909 0.434 0.854 1.000 0.700 CB 1.366 12 residues pruned to eliminate duplicates Z: 10 18.570 1.928 0.657 0.836 0.889 0.889 N 1.631 17 residues pruned to eliminate duplicates Z: 10 14.106 2.013 0.702 0.836 0.778 0.667 CB 1.321 9 residues pruned to eliminate duplicates Z: 9 13.464 1.988 0.542 0.769 0.875 0.625 N 1.399 9 residues pruned to eliminate duplicates Z: 13 13.341 2.077 0.221 0.662 1.000 0.667 CB 1.307 13 residues pruned to eliminate duplicates Z: 13 15.596 2.061 0.502 0.624 0.833 0.500 CB 1.553 13 residues pruned to eliminate duplicates Z: 15 10.385 1.948 0.161 0.554 0.857 0.571 CB 1.359 15 residues pruned to eliminate duplicates Z: 16 11.337 1.974 0.294 0.520 0.933 0.600 CB 1.204 16 residues pruned to eliminate duplicates Z: 17 16.528 1.986 0.395 0.510 1.000 0.438 N 1.476 16 residues pruned to eliminate duplicates Z: 10 9.524 2.079 0.191 0.626 0.778 0.667 CB 1.464 10 residues pruned to eliminate duplicates Z: 10 6.021 1.659 0.604 0.284 0.889 0.667 CB 1.083 11 residues pruned to eliminate duplicates Z: 7 6.101 1.612 0.521 0.741 0.833 0.833 N 0.982 6 residues pruned to eliminate duplicates Z: 8 7.529 1.670 0.437 0.537 1.000 0.571 O 1.143 8 residues pruned to eliminate duplicates Z: 6 7.749 1.955 0.345 0.461 1.000 0.800 CB 1.373 6 residues pruned to eliminate duplicates Z: 8 2.459 1.466 0.545 0.177 0.571 0.571 O 1.060 8 residues pruned to eliminate duplicates Z: 6 2.680 1.794 0.432 0.480 0.600 0.400 CB 0.794 Z: 7 3.153 1.605 0.102 0.533 0.833 0.333 CB 0.845 8 residues pruned to eliminate duplicates Z: 6 4.735 1.555 0.524 0.379 0.800 0.600 N 1.270 Z: 6 5.153 1.571 0.165 0.433 1.000 0.400 N 1.350 Z: 7 3.042 1.313 0.654 0.484 0.833 0.500 O 0.697 7 residues pruned to eliminate duplicates Z: 19 9.388 1.840 0.288 0.362 0.889 0.444 CB 1.218 21 residues pruned to eliminate duplicates Z: 7 3.811 1.687 0.138 0.425 1.000 0.333 CB 0.877 7 residues pruned to eliminate duplicates Z: 21 8.036 1.774 0.294 0.286 0.800 0.400 CB 1.246 43 residues pruned to eliminate duplicates Z: 6 6.806 1.548 0.944 0.362 1.000 0.400 N 1.173 6 1.805 1.300 1.227 0.260 0.600 0.400 N 0.611 ? Z: 7 4.815 1.426 0.765 0.387 0.833 0.167 O 1.056 3 residues pruned to eliminate duplicates Z: 8 9.932 1.859 0.462 0.800 1.000 0.857 O 1.062 Z: 11 13.991 1.893 0.452 0.852 1.000 1.000 O 1.190 23 residues pruned to eliminate duplicates Z: 11 14.440 1.864 0.340 0.787 1.000 0.900 N 1.421 11 residues pruned to eliminate duplicates Z: 10 9.778 1.895 0.641 0.544 0.778 0.556 CB 1.291 10 residues pruned to eliminate duplicates Z: 10 20.914 1.886 0.845 0.864 1.000 0.889 N 1.469 12 residues pruned to eliminate duplicates Z: 12 16.776 1.848 0.655 0.786 0.909 0.909 O 1.415 12 residues pruned to eliminate duplicates Z: 8 9.322 1.719 1.032 0.554 0.714 0.714 O 1.339 8 residues pruned to eliminate duplicates Z: 11 5.148 1.549 0.848 0.396 0.600 0.500 CB 1.058 11 residues pruned to eliminate duplicates Z: 12 13.434 1.781 0.709 0.631 0.909 0.545 N 1.295 11 residues pruned to eliminate duplicates Z: 10 14.489 1.899 0.643 0.770 1.000 0.667 N 1.219 11 residues pruned to eliminate duplicates Z: 7 5.619 1.714 0.380 0.509 0.833 0.833 N 1.153 6 residues pruned to eliminate duplicates Z: 10 9.913 1.762 0.278 0.547 1.000 0.556 O 1.402 11 residues pruned to eliminate duplicates Z: 9 8.093 1.876 0.074 0.466 1.000 0.375 N 1.470 9 residues pruned to eliminate duplicates Z: 16 8.641 1.787 0.390 0.360 0.733 0.267 CB 1.424 16 residues pruned to eliminate duplicates Z: 9 5.787 1.740 0.437 0.392 0.750 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 14 7.317 1.757 0.174 0.384 0.923 0.385 N 1.207 14 residues pruned to eliminate duplicates Z: 14 3.159 1.570 0.481 0.206 0.538 0.308 CB 0.991 9 residues pruned to eliminate duplicates Z: 11 5.959 1.673 0.216 0.499 0.800 0.400 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 3.299 1.707 0.529 0.181 0.600 0.200 CB 0.978 11 residues pruned to eliminate duplicates Z: 12 2.300 1.696 0.580 0.097 0.364 0.364 CB 1.192 9 residues pruned to eliminate duplicates Z: 10 5.098 1.571 0.554 0.411 0.556 0.222 N 1.375 Z: 7 6.107 1.520 0.435 0.437 1.000 0.500 CB 1.219 17 residues pruned to eliminate duplicates Z: 6 6.598 1.784 0.619 0.340 0.800 0.600 CB 1.520 8 residues pruned to eliminate duplicates Z: 7 4.485 1.827 0.262 0.464 0.833 0.167 CB 0.988 Z: 9 3.880 1.685 0.570 0.517 0.625 0.375 CB 0.816 6 residues pruned to eliminate duplicates Z: 8 7.099 2.002 0.202 0.711 0.857 0.286 CB 1.075 8 residues pruned to eliminate duplicates Z: 8 9.498 1.920 0.578 0.697 0.857 0.429 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 11.199 1.900 0.518 0.755 0.778 0.333 CB 1.326 8 residues pruned to eliminate duplicates Z: 8 9.440 2.034 0.931 0.503 0.714 0.000 CB 1.267 8 residues pruned to eliminate duplicates Z: 12 15.105 2.205 0.539 0.547 0.727 0.545 CB 1.762 21 residues pruned to eliminate duplicates Z: 8 13.559 2.006 0.322 0.717 1.000 0.714 N 1.589 8 residues pruned to eliminate duplicates Z: 16 11.232 1.964 0.439 0.495 0.733 0.333 CB 1.406 16 residues pruned to eliminate duplicates Z: 12 12.325 2.132 0.553 0.537 0.727 0.455 CB 1.489 12 residues pruned to eliminate duplicates Z: 8 4.584 1.642 0.428 0.640 0.714 0.429 O 0.907 Z: 12 7.150 1.831 0.368 0.760 0.909 0.727 CB 0.751 6 residues pruned to eliminate duplicates Z: 7 11.152 1.958 0.752 0.816 0.833 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 14 13.680 1.808 0.429 0.643 0.923 0.308 O 1.392 Z: 10 9.231 1.753 0.263 0.812 0.889 0.556 O 1.192 9 residues pruned to eliminate duplicates Z: 12 10.529 1.591 0.432 0.821 1.000 0.727 O 1.055 11 residues pruned to eliminate duplicates Z: 9 10.625 1.822 0.815 0.726 0.750 0.500 CB 1.235 9 residues pruned to eliminate duplicates Z: 9 11.581 1.887 0.362 0.704 1.000 0.625 CB 1.323 9 residues pruned to eliminate duplicates Z: 14 9.024 1.856 0.335 0.469 0.846 0.385 CB 1.232 14 residues pruned to eliminate duplicates Z: 15 9.742 1.830 0.576 0.421 0.786 0.357 CB 1.248 15 residues pruned to eliminate duplicates Z: 14 10.409 1.818 0.586 0.508 0.692 0.385 CB 1.436 14 residues pruned to eliminate duplicates Z: 14 10.213 1.865 0.437 0.505 0.846 0.385 CB 1.242 16 residues pruned to eliminate duplicates Z: 6 3.775 1.639 0.200 0.388 1.000 0.400 CB 0.967 Z: 6 8.742 2.028 0.243 0.719 1.000 0.800 CB 1.272 15 residues pruned to eliminate duplicates Z: 9 8.661 1.829 0.420 0.790 0.875 0.750 CB 1.045 9 residues pruned to eliminate duplicates Z: 11 7.319 1.757 0.219 0.658 0.900 0.500 CB 1.037 10 residues pruned to eliminate duplicates Z: 11 9.007 1.613 0.613 0.874 1.000 0.700 CB 0.797 11 residues pruned to eliminate duplicates Z: 10 9.014 1.721 0.451 0.824 0.889 0.778 CB 1.023 10 residues pruned to eliminate duplicates Z: 8 4.443 1.882 0.553 0.476 0.714 0.571 CB 0.824 8 residues pruned to eliminate duplicates Z: 10 7.632 1.739 0.512 0.767 0.778 0.778 CB 0.982 10 residues pruned to eliminate duplicates Z: 7 4.067 1.708 0.485 0.298 0.833 0.500 CB 0.985 Z: 6 5.113 1.472 0.299 0.702 1.000 0.400 N 0.994 7 residues pruned to eliminate duplicates Z: 12 8.767 1.732 0.584 0.424 0.818 0.273 N 1.275 14 residues pruned to eliminate duplicates Z: 6 4.634 1.637 0.547 0.570 0.800 0.400 O 0.956 6 residues pruned to eliminate duplicates Z: 7 5.019 1.847 0.086 0.184 1.000 0.333 N 1.492 6 residues pruned to eliminate duplicates Z: 7 3.787 1.568 0.600 0.345 0.667 0.167 CB 1.094 7 residues pruned to eliminate duplicates Z: 6 4.448 1.781 0.502 0.236 0.800 0.000 N 1.263 5 residues pruned to eliminate duplicates 6 1.013 1.366 0.424 0.125 0.400 0.400 O 0.930 ? Z: 6 2.981 1.436 0.094 0.432 0.800 0.400 N 1.138 244 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 8 E: 6 F: 6 G: 6 H: 7 I: 9 J: 11 K: 10 L: 13 M: 10 N: 13 O: 12 P: 19 Q: 11 R: 10 S: 7 T: 18 U: 14 V: 14 W: 6 X: 13 CC for partial structure against native data = 15.63 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.418, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.536, Connect. = 0.636 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2506 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 632 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.188 2.038 0.356 0.768 0.800 0.800 CB 1.147 B: 7 6.631 1.895 0.170 0.761 0.833 0.667 CB 1.162 C: 12 11.336 1.773 0.485 0.744 0.909 0.545 CB 1.148 D: 20 11.752 1.816 0.447 0.440 0.895 0.526 CB 1.219 E: 9 7.407 1.864 0.448 0.735 1.000 0.375 CB 0.785 F: 19 7.665 1.809 0.153 0.334 0.833 0.444 CB 1.247 19 residues pruned to eliminate duplicates G: 9 9.774 1.855 0.342 0.754 0.875 0.625 CB 1.265 H: 7 9.321 1.743 0.624 0.749 1.000 0.667 CB 1.076 I: 12 5.812 1.768 0.204 0.461 0.909 0.364 CB 0.943 12 residues pruned to eliminate duplicates J: 10 4.304 1.618 0.344 0.285 0.778 0.444 CB 1.080 K: 7 4.869 1.673 0.531 0.564 0.833 0.500 CB 0.875 L: 8 5.093 1.736 0.191 0.392 0.857 0.286 O 1.217 M: 10 9.110 1.897 0.025 0.771 0.889 0.778 O 1.381 N: 9 2.351 1.610 -0.005 0.197 0.625 0.375 CB 1.191 O: 9 5.931 1.820 0.297 0.803 0.625 0.500 CB 1.090 P: 8 2.519 1.502 0.543 0.262 0.571 0.429 CB 0.943 Q: 10 5.374 1.884 -0.109 0.573 0.778 0.222 CB 1.278 R: 10 8.917 1.748 0.419 0.704 0.889 0.667 CB 1.120 S: 7 3.152 1.815 0.361 0.392 0.667 0.500 CB 0.876 7 residues pruned to eliminate duplicates T: 10 9.294 1.666 0.193 0.767 1.000 0.556 O 1.231 10 residues pruned to eliminate duplicates U: 8 10.193 1.993 0.151 0.816 0.857 0.857 CB 1.490 8 residues pruned to eliminate duplicates V: 10 9.113 1.680 0.326 0.841 0.889 0.778 CB 1.144 W: 9 5.124 1.344 0.099 0.600 1.000 0.625 O 1.115 X: 10 3.028 1.585 0.690 0.227 0.444 0.222 CB 1.167 Y: 10 9.234 1.776 0.215 0.838 0.889 0.556 CB 1.200 Z: 7 7.615 1.843 0.563 0.768 1.000 0.833 CB 0.851 Z: 6 2.708 1.620 0.027 0.298 0.800 0.400 CB 1.141 Z: 8 6.020 1.835 0.202 0.642 0.714 0.429 CB 1.265 Z: 8 4.600 1.638 0.207 0.283 0.857 0.571 CB 1.311 Z: 6 2.867 2.036 0.546 0.162 0.400 0.200 N 1.539 Z: 7 6.707 1.806 0.134 0.704 1.000 0.667 CB 1.111 9 residues pruned to eliminate duplicates Z: 11 8.706 1.907 0.246 0.416 0.800 0.400 CB 1.582 Z: 6 7.157 2.122 -0.034 0.849 0.800 0.600 CB 1.446 7 residues pruned to eliminate duplicates Z: 8 7.142 1.903 -0.062 0.731 1.000 0.857 O 1.229 Z: 9 8.744 1.598 0.522 0.834 0.875 0.875 CB 1.089 9 residues pruned to eliminate duplicates Z: 10 11.042 1.802 0.659 0.535 0.889 0.444 N 1.338 Z: 9 5.083 1.472 0.796 0.225 0.750 0.500 N 1.251 Z: 15 8.684 1.756 0.415 0.294 0.857 0.357 CB 1.372 9 residues pruned to eliminate duplicates Z: 7 4.315 1.749 0.115 0.692 0.833 0.333 CB 0.909 6 residues pruned to eliminate duplicates Z: 8 3.233 1.621 -0.026 0.341 0.857 0.286 N 1.073 Z: 9 2.934 1.555 0.652 0.255 0.500 0.375 N 1.071 Z: 7 6.026 1.939 0.139 0.530 0.833 0.667 CB 1.298 Z: 14 6.572 1.609 0.104 0.401 0.846 0.385 O 1.346 8 residues pruned to eliminate duplicates Z: 9 3.103 1.402 0.474 0.404 0.750 0.375 CB 0.783 Z: 12 8.153 1.633 0.338 0.747 0.818 0.636 CB 1.103 12 residues pruned to eliminate duplicates Z: 10 4.224 1.970 -0.153 0.346 0.889 0.444 CB 1.123 10 residues pruned to eliminate duplicates Z: 6 12.566 1.893 0.721 0.753 0.800 0.800 N 1.721 8 residues pruned to eliminate duplicates Z: 7 2.423 1.370 0.597 0.387 0.667 0.500 CB 0.765 Z: 9 12.826 1.790 0.829 0.767 0.875 0.500 CB 1.250 Z: 10 2.773 1.689 0.268 0.225 0.444 0.222 CB 1.339 Z: 6 3.199 1.692 0.171 0.745 0.600 0.600 N 0.966 Z: 9 8.487 1.681 0.195 0.839 1.000 0.625 CB 1.116 Z: 11 3.075 1.545 0.430 0.150 0.600 0.200 CB 1.129 Z: 6 3.623 1.583 0.158 0.393 0.800 0.400 N 1.237 9 residues pruned to eliminate duplicates Z: 7 6.870 1.509 0.703 0.404 1.000 0.667 CB 1.207 Z: 6 2.822 1.486 0.054 0.310 0.800 0.600 N 1.244 Z: 8 7.193 1.619 0.288 0.774 1.000 0.714 O 1.024 Z: 7 3.246 1.646 -0.044 0.473 0.833 0.333 CB 1.038 Z: 11 4.187 1.294 0.717 0.555 0.700 0.700 CB 0.807 Z: 12 6.893 1.574 0.666 0.644 0.727 0.545 N 0.953 12 residues pruned to eliminate duplicates Z: 14 7.082 1.705 0.220 0.493 0.846 0.154 CB 1.124 7 residues pruned to eliminate duplicates Z: 10 6.693 1.713 0.797 0.381 0.667 0.333 CB 1.234 Z: 10 9.475 1.700 0.667 0.749 0.778 0.556 CB 1.147 Z: 8 3.846 1.769 0.108 0.261 0.714 0.286 CB 1.363 Z: 12 7.827 1.585 0.413 0.744 0.727 0.727 CB 1.166 10 residues pruned to eliminate duplicates Z: 8 3.933 1.847 0.068 0.497 0.857 0.571 CB 0.882 8 residues pruned to eliminate duplicates 6 1.641 1.570 0.481 0.225 0.600 0.400 CB 0.726 ? Z: 10 11.863 1.877 0.171 0.850 1.000 0.667 CB 1.332 10 residues pruned to eliminate duplicates Z: 7 4.306 1.237 0.682 0.716 0.833 0.500 CB 0.833 Z: 6 5.085 2.113 0.173 0.553 0.800 0.600 CB 1.090 Z: 6 2.494 1.302 0.341 0.453 0.800 0.400 CB 0.838 6 1.340 1.374 -0.023 0.591 0.600 0.600 O 0.682 ? Z: 7 8.407 1.658 0.717 0.729 1.000 0.667 CB 0.981 Z: 8 2.998 1.659 0.112 0.313 0.714 0.571 N 1.058 Z: 7 7.987 1.817 0.476 0.687 0.833 0.667 CB 1.229 7 residues pruned to eliminate duplicates Z: 8 2.454 1.590 0.501 0.342 0.571 0.286 CB 0.808 Z: 7 10.327 1.862 0.135 0.870 1.000 0.833 O 1.455 8 residues pruned to eliminate duplicates Z: 8 3.038 1.591 0.362 0.487 0.714 0.571 CB 0.751 Z: 6 6.134 1.503 0.535 0.651 0.800 0.800 N 1.292 7 1.829 1.282 0.099 0.462 0.833 0.500 CB 0.661 ? Z: 9 5.984 1.604 -0.064 0.759 0.875 0.875 C 1.280 Z: 8 4.325 1.716 0.126 0.490 0.857 0.429 CB 0.997 6 1.771 1.585 -0.372 0.397 0.800 0.400 N 1.108 ? Z: 8 7.587 1.633 0.497 0.792 0.857 0.571 N 1.060 Z: 6 4.768 1.612 0.284 0.648 1.000 0.400 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 6.744 1.569 0.444 0.726 1.000 0.800 N 1.086 Z: 6 4.847 1.478 0.151 0.620 1.000 0.600 O 1.138 Z: 7 4.222 1.761 0.217 0.406 0.667 0.500 CB 1.333 7 residues pruned to eliminate duplicates Z: 6 11.946 1.811 0.710 0.773 1.000 0.800 CB 1.356 7 residues pruned to eliminate duplicates Z: 9 8.790 1.752 0.368 0.706 0.750 0.500 CB 1.433 16 residues pruned to eliminate duplicates Z: 6 5.194 1.814 0.338 0.497 0.800 0.600 CB 1.200 Z: 6 4.470 1.721 0.413 0.658 0.800 0.800 CB 0.888 6 residues pruned to eliminate duplicates Z: 7 3.469 1.356 0.680 0.529 0.667 0.333 CB 0.906 7 1.388 1.344 0.168 0.316 0.500 0.333 CB 0.885 ? Z: 8 2.688 1.379 0.195 0.291 0.857 0.571 CB 0.909 Z: 6 2.289 1.312 0.244 0.659 0.800 0.600 O 0.676 Z: 7 3.230 1.848 -0.248 0.610 0.667 0.500 CB 1.282 7 residues pruned to eliminate duplicates Z: 6 2.805 1.379 0.743 0.330 0.800 0.600 CB 0.787 Z: 6 5.318 1.565 0.431 0.469 1.000 0.400 N 1.096 6 residues pruned to eliminate duplicates Z: 9 7.979 1.889 0.125 0.824 0.875 0.750 CB 1.146 10 residues pruned to eliminate duplicates 8 1.868 1.303 0.203 0.428 0.714 0.429 O 0.680 ? Z: 7 2.949 1.703 0.228 0.247 0.667 0.500 CB 1.156 Z: 10 10.895 1.907 0.455 0.766 0.778 0.556 N 1.330 Z: 6 3.896 1.659 0.607 0.284 0.800 0.600 CB 1.042 7 1.444 1.335 0.727 0.206 0.500 0.167 CB 0.725 ? Z: 6 7.391 1.656 0.753 0.810 1.000 0.800 N 0.869 Z: 7 3.629 1.639 0.333 0.313 0.667 0.500 CB 1.252 Z: 7 3.890 1.654 0.393 0.304 0.833 0.333 N 1.029 Z: 8 3.756 1.733 0.009 0.761 0.857 0.571 CB 0.751 14 residues pruned to eliminate duplicates Z: 13 3.981 1.345 0.038 0.528 0.750 0.167 CB 1.067 Z: 7 3.036 1.516 0.481 0.675 1.000 0.333 CB 0.470 7 1.137 1.740 -0.314 0.122 0.833 0.167 CB 0.750 ? Z: 8 2.849 1.745 0.083 0.267 0.714 0.429 CB 1.040 Z: 7 2.707 1.400 0.663 0.375 0.667 0.667 CB 0.814 Z: 17 6.701 1.594 0.541 0.347 0.688 0.375 CB 1.171 Z: 6 3.292 1.803 0.301 0.100 1.000 0.400 CB 1.047 Z: 6 5.107 1.747 0.645 0.526 0.800 0.600 CB 0.967 Z: 6 3.643 1.686 0.213 0.647 0.600 0.600 CB 1.157 6 residues pruned to eliminate duplicates Z: 10 3.659 1.500 0.396 0.232 0.667 0.444 CB 1.194 Z: 7 7.632 1.609 0.562 0.792 1.000 0.667 CB 0.960 7 residues pruned to eliminate duplicates Z: 6 2.235 1.608 0.121 0.285 0.600 0.400 N 1.178 Z: 9 4.876 1.756 -0.057 0.566 1.000 0.625 CB 0.977 9 residues pruned to eliminate duplicates Z: 7 4.797 1.608 0.555 0.243 0.833 0.500 CB 1.264 Z: 9 4.751 1.691 0.261 0.527 0.750 0.500 CB 1.022 Z: 7 2.006 1.266 0.862 0.377 0.667 0.500 CB 0.594 Z: 9 4.304 1.714 -0.040 0.445 0.875 0.625 CB 1.118 Z: 7 5.028 1.588 0.211 0.806 1.000 1.000 O 0.817 8 residues pruned to eliminate duplicates Z: 11 3.527 1.243 0.609 0.132 0.900 0.400 CB 0.980 11 residues pruned to eliminate duplicates Z: 7 2.812 1.615 0.596 0.148 0.667 0.333 N 1.031 Z: 8 6.810 1.837 0.055 0.852 1.000 0.857 CB 0.983 8 residues pruned to eliminate duplicates Z: 14 6.332 1.751 0.228 0.480 0.769 0.462 CB 1.084 7 residues pruned to eliminate duplicates Z: 9 4.220 1.310 0.463 0.419 0.875 0.250 O 0.968 Z: 6 4.419 1.699 0.385 0.618 0.600 0.600 CB 1.251 6 residues pruned to eliminate duplicates Z: 6 6.598 1.655 0.795 0.679 0.800 0.400 N 1.053 Z: 8 2.152 1.448 0.167 0.320 0.571 0.286 O 1.027 8 residues pruned to eliminate duplicates Z: 6 4.781 1.715 -0.087 0.770 1.000 0.400 CB 1.076 Z: 6 5.365 1.688 0.809 0.447 0.600 0.400 CB 1.382 Z: 10 3.601 1.562 0.254 0.205 0.667 0.222 N 1.303 Z: 7 6.371 1.471 0.984 0.766 0.667 0.667 CB 1.056 Z: 8 2.597 1.760 -0.042 0.206 0.714 0.429 CB 1.154 Z: 12 3.768 1.340 0.524 0.315 0.727 0.364 N 0.938 Z: 9 3.839 1.841 0.006 0.420 0.750 0.625 CB 1.063 Z: 6 2.899 1.464 0.265 0.677 0.800 0.600 CB 0.744 Z: 11 6.342 1.406 0.655 0.493 0.800 0.400 CB 1.085 Z: 6 2.593 1.424 0.703 0.296 0.600 0.400 CB 1.001 4 residues pruned to eliminate duplicates Z: 6 3.542 1.569 0.322 0.365 0.800 0.600 CB 1.103 Z: 10 2.790 1.664 -0.125 0.348 0.778 0.333 CB 0.969 Z: 8 4.153 2.037 -0.227 0.375 0.714 0.286 N 1.594 Z: 6 4.537 1.632 0.635 0.482 0.600 0.400 O 1.290 Z: 16 5.311 1.423 0.225 0.386 0.800 0.467 CB 1.110 Z: 10 4.755 1.614 0.450 0.658 0.667 0.667 CB 0.877 10 residues pruned to eliminate duplicates Z: 8 10.813 1.832 0.717 0.568 0.857 0.714 CB 1.419 Z: 9 13.060 1.829 0.527 0.850 0.875 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 7 4.119 1.379 0.572 0.380 0.833 0.500 CB 1.059 Z: 8 5.051 1.295 0.820 0.712 0.857 0.714 CB 0.779 8 residues pruned to eliminate duplicates Z: 6 2.393 1.176 0.462 0.488 0.800 0.600 CB 0.787 Z: 6 2.709 1.129 0.468 0.473 0.800 0.400 O 0.939 Z: 8 4.807 1.654 0.232 0.417 0.857 0.429 CB 1.134 Z: 11 4.285 1.550 0.253 0.308 0.800 0.400 CB 1.079 Z: 7 3.496 1.545 0.208 0.463 0.833 0.500 CB 0.953 Z: 7 4.842 1.693 0.340 0.535 0.833 0.500 N 1.010 7 residues pruned to eliminate duplicates Z: 8 5.115 1.126 0.795 0.733 1.000 0.429 CB 0.776 Z: 6 4.121 1.345 0.566 0.531 0.800 0.600 CB 1.062 Z: 9 3.679 1.728 0.311 0.288 0.625 0.625 CB 1.165 9 residues pruned to eliminate duplicates 6 1.978 1.434 0.372 0.300 0.600 0.400 CB 0.937 ? Z: 6 2.333 2.119 -0.337 0.701 0.800 0.400 CB 0.773 9 1.541 1.209 0.148 0.231 0.750 0.500 CB 0.716 ? 6 1.191 1.318 0.218 0.132 0.800 0.400 CB 0.657 ? 6 1.383 1.474 0.177 0.300 0.800 0.400 CB 0.557 ? Z: 6 4.805 1.872 0.378 0.483 0.800 0.800 CB 1.059 Z: 8 2.254 1.341 0.468 0.175 0.714 0.429 N 0.898 Z: 10 2.223 1.343 0.233 0.301 0.778 0.444 CB 0.718 Z: 13 6.115 1.875 0.015 0.362 0.833 0.333 CB 1.291 6 residues pruned to eliminate duplicates Z: 9 5.856 1.655 0.025 0.765 1.000 0.750 CB 0.964 8 residues pruned to eliminate duplicates Z: 8 2.713 1.616 0.255 0.325 0.571 0.286 O 1.072 Z: 7 2.429 1.489 -0.039 0.400 0.833 0.500 N 0.923 Z: 9 6.806 1.594 0.651 0.291 0.875 0.625 N 1.321 Z: 11 2.925 1.582 0.628 0.211 0.700 0.200 CB 0.722 Z: 6 4.690 1.916 0.256 0.300 0.800 0.400 N 1.362 Using tripeptides from previous cycle as seeds Z: 7 8.448 1.795 0.465 0.696 1.000 0.833 CB 1.097 Z: 6 8.143 1.846 0.359 0.787 1.000 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 6 5.259 1.927 0.049 0.737 0.800 0.600 CB 1.175 12 residues pruned to eliminate duplicates Z: 9 10.273 1.903 0.093 0.818 0.875 0.750 CB 1.515 8 residues pruned to eliminate duplicates Z: 9 8.455 1.824 0.156 0.750 0.875 0.625 CB 1.297 16 residues pruned to eliminate duplicates Z: 8 10.378 2.039 0.483 0.739 0.714 0.714 CB 1.465 8 residues pruned to eliminate duplicates Z: 9 5.838 1.676 0.186 0.659 0.875 0.875 CB 1.023 9 residues pruned to eliminate duplicates Z: 13 8.652 1.679 0.389 0.583 0.917 0.667 CB 1.079 7 residues pruned to eliminate duplicates Z: 7 8.691 1.716 0.413 0.716 1.000 0.500 CB 1.203 8 residues pruned to eliminate duplicates Z: 6 3.782 1.380 0.283 0.486 1.000 0.800 N 0.969 Z: 6 4.042 1.566 0.018 0.448 1.000 0.600 N 1.196 6 residues pruned to eliminate duplicates Z: 8 3.721 1.709 0.446 0.202 0.714 0.429 N 1.135 Z: 6 3.246 1.518 0.086 0.426 1.000 0.600 CB 0.951 Z: 6 7.258 1.593 0.628 0.704 1.000 0.800 CB 1.039 Z: 9 8.066 1.731 0.670 0.362 1.000 0.500 CB 1.144 12 residues pruned to eliminate duplicates Z: 6 4.006 1.445 0.139 0.488 1.000 0.600 N 1.102 6 residues pruned to eliminate duplicates Z: 14 7.534 1.782 0.358 0.254 0.846 0.462 CB 1.353 17 residues pruned to eliminate duplicates Z: 9 6.499 1.711 0.703 0.607 0.625 0.125 CB 1.140 9 residues pruned to eliminate duplicates 6 1.698 1.870 0.453 0.106 0.400 0.000 CB 1.152 ? Z: 10 5.383 1.577 0.347 0.481 0.778 0.222 CB 1.107 Z: 8 5.299 1.681 0.333 0.543 0.714 0.429 CB 1.200 7 residues pruned to eliminate duplicates Z: 6 4.810 1.640 0.379 0.689 0.600 0.200 N 1.334 6 residues pruned to eliminate duplicates Z: 8 3.260 1.689 0.405 0.398 0.571 0.429 CB 1.012 Z: 12 12.353 1.766 0.472 0.829 1.000 0.909 CB 1.077 9 residues pruned to eliminate duplicates Z: 10 15.323 1.953 0.278 0.877 1.000 0.889 O 1.486 11 residues pruned to eliminate duplicates Z: 10 14.875 1.937 0.259 0.881 1.000 0.889 O 1.472 11 residues pruned to eliminate duplicates Z: 11 14.824 1.944 0.383 0.876 1.000 0.900 CB 1.267 10 residues pruned to eliminate duplicates Z: 11 14.819 1.884 0.571 0.820 1.000 0.700 CB 1.199 11 residues pruned to eliminate duplicates Z: 11 12.905 1.903 0.268 0.858 1.000 0.900 CB 1.245 11 residues pruned to eliminate duplicates Z: 8 6.731 1.849 0.405 0.518 0.714 0.429 CB 1.347 8 residues pruned to eliminate duplicates Z: 10 5.443 1.770 0.254 0.484 0.667 0.444 CB 1.247 10 residues pruned to eliminate duplicates Z: 15 7.838 1.649 0.378 0.320 0.929 0.357 O 1.209 9 residues pruned to eliminate duplicates Z: 6 7.710 1.804 0.341 0.811 1.000 0.800 CB 1.087 Z: 8 4.353 1.824 0.467 0.635 0.714 0.286 CB 0.758 8 residues pruned to eliminate duplicates Z: 8 8.059 1.774 0.449 0.705 1.000 0.286 CB 0.983 6 residues pruned to eliminate duplicates Z: 9 8.300 1.619 0.613 0.731 0.875 0.625 CB 1.043 Z: 7 6.958 1.780 0.600 0.798 1.000 0.500 CB 0.768 14 residues pruned to eliminate duplicates Z: 10 9.732 1.561 0.785 0.816 1.000 0.667 CB 0.884 10 residues pruned to eliminate duplicates Z: 10 9.178 1.786 0.637 0.769 1.000 0.556 CB 0.824 9 residues pruned to eliminate duplicates Z: 10 9.601 1.692 0.680 0.679 1.000 0.444 CB 0.955 9 residues pruned to eliminate duplicates Z: 12 10.536 1.868 0.336 0.693 0.818 0.364 CB 1.304 Z: 7 6.784 1.993 -0.004 0.718 0.833 0.167 O 1.374 16 residues pruned to eliminate duplicates Z: 11 10.046 1.801 0.176 0.691 0.900 0.700 N 1.399 11 residues pruned to eliminate duplicates Z: 9 10.414 1.992 -0.009 0.813 0.875 0.750 O 1.623 9 residues pruned to eliminate duplicates Z: 13 15.477 1.892 0.341 0.710 1.000 0.500 CB 1.456 13 residues pruned to eliminate duplicates Z: 12 10.667 1.803 0.174 0.729 1.000 0.545 N 1.236 12 residues pruned to eliminate duplicates Z: 8 6.049 1.704 0.441 0.628 0.714 0.286 CB 1.156 8 residues pruned to eliminate duplicates Z: 11 7.786 1.797 0.348 0.509 0.800 0.400 CB 1.259 11 residues pruned to eliminate duplicates Z: 10 5.859 1.802 0.205 0.285 0.889 0.444 N 1.289 9 residues pruned to eliminate duplicates Z: 12 8.176 1.900 0.209 0.695 0.727 0.182 CB 1.235 12 residues pruned to eliminate duplicates Z: 10 6.284 1.969 0.351 0.260 0.778 0.222 N 1.333 10 residues pruned to eliminate duplicates Z: 7 10.040 1.837 0.425 0.774 1.000 0.667 CB 1.229 Z: 14 7.818 1.503 0.409 0.643 0.846 0.615 CB 1.058 21 residues pruned to eliminate duplicates Z: 10 8.165 1.814 0.327 0.701 0.889 0.556 CB 1.059 10 residues pruned to eliminate duplicates Z: 11 9.151 1.785 0.077 0.777 0.900 0.500 CB 1.309 11 residues pruned to eliminate duplicates Z: 10 11.198 1.822 0.341 0.799 1.000 0.556 CB 1.177 10 residues pruned to eliminate duplicates Z: 9 9.046 1.746 0.261 0.791 0.875 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 9.999 1.790 0.559 0.699 1.000 0.778 CB 0.996 10 residues pruned to eliminate duplicates Z: 9 8.186 2.013 -0.048 0.841 1.000 0.875 CB 1.127 Z: 12 14.211 1.878 0.403 0.804 0.909 0.818 CB 1.372 28 residues pruned to eliminate duplicates Z: 12 16.503 1.912 0.586 0.825 0.909 0.818 CB 1.362 37 residues pruned to eliminate duplicates Z: 12 13.254 1.905 0.447 0.874 0.909 0.909 CB 1.161 12 residues pruned to eliminate duplicates Z: 13 18.373 2.039 0.646 0.674 0.833 0.750 N 1.615 20 residues pruned to eliminate duplicates Z: 11 15.826 2.022 0.433 0.878 1.000 0.800 CB 1.253 10 residues pruned to eliminate duplicates Z: 12 14.835 1.954 0.454 0.824 1.000 0.818 CB 1.189 12 residues pruned to eliminate duplicates Z: 14 13.470 1.966 0.397 0.539 0.846 0.385 N 1.547 14 residues pruned to eliminate duplicates Z: 10 10.662 2.004 0.339 0.669 0.889 0.556 CB 1.274 10 residues pruned to eliminate duplicates Z: 9 9.297 1.901 0.474 0.627 0.750 0.625 N 1.388 9 residues pruned to eliminate duplicates Z: 12 10.451 1.936 0.172 0.774 0.818 0.727 CB 1.333 12 residues pruned to eliminate duplicates Z: 9 5.667 1.685 0.244 0.375 0.750 0.500 CB 1.457 Z: 6 8.746 1.810 0.344 0.849 1.000 0.800 CB 1.192 15 residues pruned to eliminate duplicates Z: 6 6.509 1.902 1.019 0.466 0.800 0.400 CB 0.980 Z: 6 7.511 1.530 0.951 0.450 1.000 1.000 N 1.184 Z: 8 4.250 1.428 0.425 0.318 0.857 0.143 N 1.125 5 residues pruned to eliminate duplicates Z: 6 5.991 1.504 0.509 0.428 1.000 0.600 O 1.271 6 residues pruned to eliminate duplicates Z: 12 11.086 2.045 0.176 0.535 0.818 0.545 CB 1.641 15 residues pruned to eliminate duplicates Z: 6 4.215 1.728 0.123 0.240 1.000 0.200 N 1.313 6 residues pruned to eliminate duplicates Z: 17 5.965 1.868 0.211 0.262 0.688 0.250 CB 1.257 30 residues pruned to eliminate duplicates Z: 22 10.747 1.897 0.411 0.339 0.762 0.476 CB 1.371 34 residues pruned to eliminate duplicates Z: 9 4.311 1.700 0.166 0.454 0.750 0.625 CB 1.075 9 residues pruned to eliminate duplicates Z: 13 3.253 1.466 0.335 0.158 0.750 0.500 CB 0.972 13 residues pruned to eliminate duplicates Z: 7 3.305 1.715 0.694 0.203 0.500 0.333 CB 1.321 Z: 10 5.619 1.722 0.278 0.564 0.667 0.556 CB 1.200 7 residues pruned to eliminate duplicates Z: 12 16.826 1.821 0.663 0.858 1.000 0.727 O 1.234 17 residues pruned to eliminate duplicates Z: 9 11.725 1.713 0.437 0.845 1.000 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 10 14.003 1.723 1.026 0.602 1.000 0.667 N 1.213 10 residues pruned to eliminate duplicates Z: 10 13.375 1.745 0.621 0.633 1.000 0.556 N 1.391 10 residues pruned to eliminate duplicates Z: 12 9.582 1.735 0.677 0.601 0.727 0.364 CB 1.241 12 residues pruned to eliminate duplicates Z: 8 11.314 1.631 1.099 0.650 1.000 0.571 N 1.087 8 residues pruned to eliminate duplicates Z: 7 11.622 1.927 1.053 0.697 0.833 0.667 N 1.202 7 residues pruned to eliminate duplicates Z: 10 15.136 1.902 0.863 0.753 0.778 0.444 N 1.461 10 residues pruned to eliminate duplicates Z: 11 12.651 1.750 0.824 0.710 0.800 0.500 CB 1.295 11 residues pruned to eliminate duplicates Z: 14 3.887 1.805 0.102 0.135 0.769 0.385 CB 1.109 Z: 6 2.791 1.306 0.313 0.280 1.000 0.400 O 0.933 6 residues pruned to eliminate duplicates Z: 11 4.067 1.702 0.139 0.181 0.800 0.300 CB 1.218 13 residues pruned to eliminate duplicates Z: 8 6.726 1.474 0.621 0.371 1.000 0.714 N 1.222 7 residues pruned to eliminate duplicates Z: 7 3.462 1.591 0.426 0.516 0.500 0.333 O 1.226 12 residues pruned to eliminate duplicates Z: 8 5.030 1.538 0.740 0.555 0.714 0.571 N 0.942 14 residues pruned to eliminate duplicates Z: 6 7.580 1.723 0.359 0.618 1.000 0.600 O 1.295 Z: 7 4.227 1.760 0.043 0.276 0.833 0.167 CB 1.453 7 residues pruned to eliminate duplicates Z: 8 7.185 1.933 0.067 0.365 1.000 0.571 CB 1.521 14 residues pruned to eliminate duplicates Z: 9 3.111 1.781 0.030 0.262 0.875 0.375 CB 0.899 5 residues pruned to eliminate duplicates Z: 6 8.884 2.200 0.231 0.734 0.800 0.200 CB 1.486 12 residues pruned to eliminate duplicates Z: 9 8.233 1.979 0.271 0.772 0.750 0.500 CB 1.212 6 residues pruned to eliminate duplicates Z: 7 8.590 1.929 0.217 0.710 0.833 0.333 CB 1.482 6 residues pruned to eliminate duplicates Z: 8 8.591 2.010 0.403 0.607 0.714 0.286 CB 1.455 9 residues pruned to eliminate duplicates Z: 9 10.220 1.836 0.364 0.608 0.875 0.375 CB 1.488 9 residues pruned to eliminate duplicates Z: 7 8.584 2.079 0.362 0.544 0.833 0.333 CB 1.423 7 residues pruned to eliminate duplicates Z: 11 9.970 2.016 0.342 0.505 0.800 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 9 13.060 1.889 0.764 0.658 0.875 0.625 CB 1.368 7 residues pruned to eliminate duplicates Z: 8 11.469 1.900 0.586 0.699 0.857 0.714 CB 1.400 8 residues pruned to eliminate duplicates Z: 7 8.167 1.918 0.253 0.854 0.667 0.667 CB 1.537 7 residues pruned to eliminate duplicates Z: 11 4.047 1.956 0.313 0.421 0.600 0.400 CB 0.901 11 residues pruned to eliminate duplicates Z: 24 11.819 2.008 0.231 0.455 0.783 0.565 CB 1.334 25 residues pruned to eliminate duplicates Z: 11 4.973 1.756 -0.040 0.483 0.700 0.600 CB 1.355 11 residues pruned to eliminate duplicates Z: 26 9.448 1.874 0.407 0.344 0.760 0.360 CB 1.118 15 residues pruned to eliminate duplicates Z: 10 12.259 1.786 0.447 0.608 1.000 0.778 CB 1.428 Z: 8 12.497 1.874 0.664 0.695 0.857 0.571 N 1.479 8 residues pruned to eliminate duplicates Z: 15 10.844 1.891 0.274 0.530 0.929 0.571 CB 1.258 10 residues pruned to eliminate duplicates Z: 10 12.208 1.718 0.463 0.749 1.000 0.556 O 1.296 11 residues pruned to eliminate duplicates Z: 8 9.943 1.877 0.506 0.661 0.857 0.571 N 1.337 8 residues pruned to eliminate duplicates Z: 12 8.371 1.852 0.457 0.431 0.727 0.455 N 1.381 12 residues pruned to eliminate duplicates Z: 13 9.933 1.864 0.420 0.532 0.750 0.333 CB 1.399 13 residues pruned to eliminate duplicates Z: 12 13.942 1.957 0.405 0.637 0.909 0.545 CB 1.479 12 residues pruned to eliminate duplicates Z: 12 4.743 1.803 0.336 0.258 0.727 0.364 CB 1.077 12 residues pruned to eliminate duplicates Z: 6 2.846 1.862 0.203 0.294 0.600 0.200 CB 1.193 6 residues pruned to eliminate duplicates Z: 6 3.706 1.800 0.380 0.316 0.600 0.200 CB 1.363 6 residues pruned to eliminate duplicates Z: 8 3.080 1.786 0.432 0.263 0.429 0.143 N 1.392 8 residues pruned to eliminate duplicates Z: 10 4.470 1.535 0.764 0.243 0.778 0.444 CB 0.952 Z: 10 9.226 1.610 0.838 0.587 0.778 0.333 N 1.229 18 residues pruned to eliminate duplicates Z: 9 10.133 1.679 0.520 0.609 0.875 0.375 CB 1.447 9 residues pruned to eliminate duplicates Z: 12 7.941 1.758 0.301 0.444 0.818 0.182 CB 1.355 10 residues pruned to eliminate duplicates Z: 6 5.443 1.490 0.362 0.450 1.000 0.600 CB 1.262 Z: 11 16.266 1.777 0.725 0.874 1.000 0.700 N 1.221 12 residues pruned to eliminate duplicates Z: 11 17.369 1.799 0.894 0.844 0.900 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 13 13.296 1.644 0.718 0.832 1.000 0.583 CB 1.020 13 residues pruned to eliminate duplicates Z: 13 10.832 1.834 0.439 0.606 0.917 0.583 CB 1.169 11 residues pruned to eliminate duplicates Z: 13 16.524 1.690 0.676 0.817 1.000 0.500 CB 1.279 13 residues pruned to eliminate duplicates Z: 9 11.825 1.796 0.488 0.822 1.000 0.750 CB 1.183 9 residues pruned to eliminate duplicates Z: 11 10.609 1.938 0.598 0.677 0.800 0.500 CB 1.150 11 residues pruned to eliminate duplicates Z: 9 5.280 1.902 0.086 0.475 0.750 0.375 CB 1.237 9 residues pruned to eliminate duplicates Z: 12 9.497 1.911 0.520 0.560 0.727 0.455 CB 1.279 12 residues pruned to eliminate duplicates Z: 10 10.491 1.957 0.492 0.630 0.889 0.667 CB 1.193 10 residues pruned to eliminate duplicates Z: 11 11.651 1.949 0.610 0.594 0.800 0.500 CB 1.341 11 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 7 E: 8 F: 8 G: 7 H: 6 I: 7 J: 9 K: 6 L: 13 M: 12 N: 14 O: 11 P: 14 Q: 21 R: 12 S: 8 T: 18 U: 14 V: 12 W: 13 X: 24 CC for partial structure against native data = 13.91 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.402, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.465, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.525, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2494 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 616 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.927 2.014 0.327 0.658 0.714 0.714 N 1.526 B: 7 6.493 1.792 0.368 0.746 0.833 0.500 CB 1.041 C: 12 8.678 1.717 0.399 0.637 0.727 0.636 CB 1.317 D: 9 5.591 1.842 0.343 0.870 1.000 0.625 CB 0.583 E: 10 7.399 1.904 0.287 0.612 0.778 0.556 CB 1.164 F: 11 7.842 1.896 0.105 0.828 0.900 0.700 CB 0.990 9 residues pruned to eliminate duplicates G: 6 9.510 1.792 0.522 0.793 0.800 0.800 CB 1.508 5 residues pruned to eliminate duplicates H: 8 7.191 1.592 0.548 0.805 0.857 0.571 O 0.987 I: 11 13.487 1.687 0.315 0.873 1.000 0.900 O 1.400 8 residues pruned to eliminate duplicates J: 7 7.844 1.921 0.180 0.736 1.000 0.833 CB 1.143 K: 10 10.695 1.871 0.311 0.783 0.889 0.444 CB 1.275 10 residues pruned to eliminate duplicates L: 10 7.706 2.089 0.054 0.446 0.778 0.333 CB 1.585 M: 14 5.162 1.644 0.201 0.432 0.692 0.538 CB 1.124 N: 7 3.323 1.651 0.625 0.370 0.667 0.500 CB 0.872 O: 8 10.481 1.890 0.606 0.484 0.857 0.429 CB 1.548 P: 10 6.061 1.746 0.189 0.504 0.778 0.667 O 1.246 10 residues pruned to eliminate duplicates Q: 13 9.191 1.906 0.356 0.460 0.833 0.500 CB 1.283 R: 9 8.318 1.534 0.512 0.764 1.000 0.500 O 1.003 S: 11 8.942 1.904 0.507 0.729 0.900 0.800 CB 0.891 T: 12 7.523 1.864 0.093 0.441 0.818 0.727 O 1.446 14 residues pruned to eliminate duplicates U: 6 2.941 1.798 0.170 0.366 0.600 0.400 CB 1.203 V: 10 15.089 1.747 0.707 0.806 1.000 0.667 CB 1.291 11 residues pruned to eliminate duplicates W: 11 10.892 1.913 0.214 0.864 1.000 0.700 CB 1.087 X: 12 17.176 1.806 0.650 0.713 1.000 0.909 O 1.433 Y: 7 5.271 1.939 -0.235 0.612 0.833 0.500 CB 1.567 Z: 6 4.986 2.053 -0.060 0.616 0.800 0.800 CB 1.295 Z: 7 8.417 1.839 0.185 0.856 1.000 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 13 4.463 1.632 0.570 0.193 0.750 0.500 N 0.967 Z: 11 15.612 1.895 0.546 0.897 0.900 0.900 CB 1.341 12 residues pruned to eliminate duplicates Z: 11 7.078 1.791 0.222 0.402 0.800 0.600 O 1.416 Z: 6 6.894 2.088 0.403 0.650 0.800 0.800 CB 1.144 Z: 10 10.821 1.897 0.092 0.857 0.889 0.667 CB 1.444 8 residues pruned to eliminate duplicates Z: 8 6.132 1.850 0.137 0.623 0.714 0.286 N 1.374 Z: 8 7.508 1.801 0.309 0.662 1.000 0.571 CB 1.035 7 residues pruned to eliminate duplicates Z: 15 9.056 1.922 0.176 0.427 0.786 0.500 CB 1.469 19 residues pruned to eliminate duplicates Z: 7 8.778 1.893 0.238 0.872 0.833 0.667 O 1.337 7 residues pruned to eliminate duplicates Z: 8 3.899 1.584 0.345 0.348 0.857 0.571 CB 0.952 Z: 7 5.774 1.796 0.439 0.547 0.833 0.667 CB 1.045 Z: 7 9.636 2.031 0.503 0.597 1.000 0.833 CB 1.175 Z: 6 3.690 1.712 0.098 0.785 1.000 0.800 CB 0.684 Z: 7 8.353 2.085 0.078 0.480 1.000 0.667 CB 1.548 7 residues pruned to eliminate duplicates Z: 8 8.198 1.678 0.519 0.721 0.857 0.429 CB 1.162 Z: 7 5.071 1.872 0.452 0.353 0.833 0.667 CB 1.071 Z: 11 15.465 1.861 0.901 0.815 1.000 0.900 CB 1.051 10 residues pruned to eliminate duplicates Z: 6 3.609 1.625 0.014 0.646 0.800 0.600 N 1.068 6 1.710 1.362 0.376 0.331 0.600 0.400 N 0.819 ? Z: 6 5.318 1.545 0.949 0.624 1.000 0.600 CB 0.702 Z: 11 13.842 1.879 0.823 0.845 1.000 0.900 CB 0.950 11 residues pruned to eliminate duplicates Z: 7 4.239 1.665 0.205 0.266 0.833 0.500 N 1.351 Z: 11 11.329 1.937 0.045 0.760 1.000 0.700 CB 1.405 8 residues pruned to eliminate duplicates Z: 13 11.968 1.710 0.458 0.861 1.000 0.667 O 1.018 13 residues pruned to eliminate duplicates Z: 11 6.185 1.966 0.509 0.269 0.600 0.500 CB 1.429 11 residues pruned to eliminate duplicates Z: 6 5.475 1.789 0.739 0.442 0.800 0.400 CB 1.045 6 residues pruned to eliminate duplicates Z: 6 3.949 1.746 0.885 0.287 0.600 0.400 N 1.136 6 1.435 1.763 -0.032 0.731 1.000 1.000 CB 0.306 ? Z: 6 2.618 1.701 0.108 0.370 0.600 0.400 CB 1.190 Z: 7 2.621 1.591 -0.097 0.553 0.667 0.667 CB 1.061 Z: 6 3.695 1.385 0.945 0.292 0.800 0.800 CB 0.967 Z: 9 4.611 1.932 0.059 0.620 0.875 0.625 CB 0.813 9 residues pruned to eliminate duplicates Z: 13 14.549 1.706 0.510 0.880 1.000 0.917 CB 1.182 11 residues pruned to eliminate duplicates Z: 9 3.684 1.618 0.099 0.248 0.875 0.500 CB 1.120 Z: 7 5.664 1.401 0.346 0.712 0.833 0.833 CB 1.214 Z: 12 13.124 1.733 0.250 0.849 1.000 0.818 N 1.354 12 residues pruned to eliminate duplicates Z: 10 8.650 1.689 0.388 0.762 1.000 0.778 CB 0.974 Z: 6 6.561 1.631 0.281 0.559 1.000 0.600 O 1.326 Z: 6 5.761 1.695 0.209 0.814 0.800 0.400 CB 1.195 6 residues pruned to eliminate duplicates Z: 10 4.434 1.877 0.064 0.451 0.667 0.444 CB 1.167 6 residues pruned to eliminate duplicates Z: 11 3.221 1.269 0.425 0.397 0.700 0.400 CB 0.896 Z: 10 8.725 1.818 0.364 0.755 0.778 0.556 CB 1.201 Z: 7 2.528 1.416 0.375 0.243 0.667 0.500 CB 1.070 Z: 13 6.147 1.940 -0.116 0.541 0.917 0.417 CB 1.084 13 residues pruned to eliminate duplicates Z: 6 2.187 1.207 0.293 0.318 0.800 0.400 CB 0.958 Z: 10 10.484 1.751 0.476 0.807 1.000 0.556 CB 1.034 9 residues pruned to eliminate duplicates Z: 8 7.818 1.841 0.336 0.777 0.857 0.857 O 1.098 8 residues pruned to eliminate duplicates 7 1.841 1.577 0.391 0.230 0.500 0.333 CB 0.939 ? 7 1.288 1.226 -0.077 0.284 0.833 0.500 CB 0.712 ? Z: 6 4.596 1.660 0.280 0.543 1.000 0.800 CB 0.927 Z: 9 5.633 1.591 0.429 0.454 0.750 0.500 N 1.225 Z: 8 3.236 1.588 0.297 0.423 0.714 0.429 N 0.900 Z: 6 4.976 1.727 0.310 0.468 0.800 0.400 CB 1.270 Z: 8 5.606 1.581 0.573 0.457 0.857 0.571 CB 1.038 Z: 8 8.879 1.669 0.485 0.708 1.000 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 12 12.010 1.839 0.375 0.856 1.000 0.909 CB 1.056 12 residues pruned to eliminate duplicates Z: 9 2.807 1.477 0.242 0.318 0.750 0.250 CB 0.882 Z: 9 11.056 1.633 0.477 0.851 1.000 0.625 CB 1.199 8 residues pruned to eliminate duplicates Z: 8 4.665 1.706 0.440 0.363 0.714 0.429 N 1.164 Z: 6 2.612 1.399 0.510 0.324 0.600 0.400 O 1.119 Z: 7 5.573 1.494 0.671 0.699 0.833 0.667 CB 0.912 Z: 9 5.934 1.473 0.850 0.300 0.750 0.500 N 1.283 Z: 9 11.376 1.997 0.246 0.816 1.000 0.875 CB 1.229 11 residues pruned to eliminate duplicates Z: 10 6.336 1.848 0.111 0.759 0.778 0.556 CB 1.050 10 residues pruned to eliminate duplicates Z: 8 4.814 1.599 1.100 0.264 0.571 0.429 O 1.242 Z: 14 5.844 1.568 0.568 0.152 0.846 0.462 N 1.195 Z: 9 10.449 1.868 0.452 0.795 0.875 0.750 CB 1.203 8 residues pruned to eliminate duplicates Z: 6 6.249 1.551 0.901 0.785 0.800 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 16 9.580 1.934 0.445 0.269 0.800 0.200 CB 1.439 Z: 6 8.503 1.726 0.479 0.868 1.000 0.800 CB 1.089 Z: 6 2.545 1.313 0.436 0.534 0.800 0.800 CB 0.730 Z: 16 6.308 1.877 0.176 0.266 0.800 0.467 CB 1.203 7 residues pruned to eliminate duplicates Z: 9 10.362 2.054 0.351 0.473 1.000 1.000 CB 1.358 Z: 8 5.471 1.894 0.348 0.472 0.857 0.429 CB 0.972 8 residues pruned to eliminate duplicates Z: 9 4.487 1.557 0.344 0.287 0.875 0.375 N 1.102 Z: 6 4.447 1.791 0.609 0.297 0.800 0.600 N 1.082 Z: 8 4.189 1.428 0.580 0.379 0.857 0.571 CB 0.932 Z: 8 4.679 1.760 0.499 0.623 0.857 0.714 CB 0.696 Z: 7 3.884 1.613 0.448 0.235 0.833 0.333 CB 1.108 Z: 10 3.536 1.587 0.180 0.208 0.889 0.444 CB 1.000 Z: 6 2.946 1.448 0.379 0.558 0.800 0.400 N 0.780 Z: 8 6.718 1.698 0.316 0.698 0.714 0.429 CB 1.328 Z: 7 6.623 1.550 0.955 0.661 0.667 0.667 O 1.153 Z: 7 6.663 1.848 0.179 0.571 0.833 0.333 CB 1.399 Z: 8 3.318 1.738 -0.079 0.453 0.714 0.429 CB 1.151 Z: 8 5.183 1.543 0.183 0.686 0.714 0.571 O 1.267 Z: 6 4.370 1.282 0.459 0.802 1.000 0.600 O 0.802 Z: 6 6.214 1.400 0.362 0.780 1.000 0.600 N 1.139 Z: 6 2.305 1.276 0.091 0.709 0.800 0.800 CB 0.766 Z: 6 3.285 1.856 0.069 0.281 0.800 0.400 CB 1.185 Z: 12 4.921 1.713 0.272 0.198 0.727 0.545 CB 1.343 26 residues pruned to eliminate duplicates Z: 7 3.429 1.599 0.677 0.249 0.667 0.667 CB 1.045 Z: 6 6.042 1.591 0.273 0.649 1.000 0.600 CB 1.161 Z: 11 3.971 1.588 0.684 0.243 0.600 0.300 CB 1.053 Z: 6 5.121 1.597 0.976 0.341 0.600 0.400 O 1.439 Z: 8 2.108 1.435 0.170 0.264 0.571 0.429 N 1.087 6 1.858 2.087 -0.305 0.374 1.000 0.600 CB 0.655 ? Z: 12 3.893 1.441 0.554 0.280 0.727 0.273 CB 0.924 Z: 7 8.317 1.631 0.371 0.720 1.000 0.500 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 2.879 1.553 0.719 0.475 0.600 0.600 CB 0.824 Z: 6 3.260 1.752 0.194 0.317 1.000 0.400 CB 0.854 Z: 15 3.179 1.622 0.270 0.252 0.571 0.214 CB 0.960 Z: 8 5.253 1.899 0.243 0.683 0.857 0.857 CB 0.830 8 1.490 1.559 0.043 0.232 0.571 0.429 CB 0.827 ? Z: 7 2.229 1.733 -0.035 0.488 0.667 0.500 CB 0.826 Z: 12 5.995 1.728 0.687 0.256 0.727 0.364 CB 1.128 12 residues pruned to eliminate duplicates Z: 6 9.603 1.471 1.099 0.812 1.000 1.000 N 1.060 Z: 10 4.761 1.771 0.319 0.146 0.778 0.222 CB 1.352 Z: 7 5.074 1.903 -0.325 0.627 1.000 0.833 O 1.431 5 residues pruned to eliminate duplicates Z: 8 9.786 1.786 0.639 0.644 0.857 0.714 CB 1.289 8 residues pruned to eliminate duplicates Z: 6 4.644 1.684 -0.170 0.729 1.000 0.800 N 1.209 Z: 6 8.156 1.956 0.516 0.348 1.000 0.600 CB 1.451 12 residues pruned to eliminate duplicates Z: 11 11.590 1.781 0.492 0.815 0.900 0.500 CB 1.166 11 residues pruned to eliminate duplicates Z: 6 2.351 1.389 0.643 0.282 0.600 0.400 CB 0.982 Z: 6 4.448 1.699 0.361 0.448 0.800 0.600 CB 1.134 Z: 6 4.983 1.828 -0.060 0.351 1.000 0.400 N 1.525 Z: 6 4.984 1.566 0.494 0.354 1.000 0.600 N 1.116 Z: 13 6.248 1.711 0.217 0.364 0.750 0.583 CB 1.336 13 residues pruned to eliminate duplicates Z: 6 5.135 1.701 0.240 0.568 1.000 0.600 N 1.020 5 residues pruned to eliminate duplicates Z: 6 2.637 1.316 0.215 0.599 0.800 0.600 CB 0.838 Z: 9 12.798 1.798 0.704 0.823 0.875 0.750 N 1.275 9 residues pruned to eliminate duplicates Z: 8 5.631 1.777 0.134 0.573 0.857 0.571 N 1.148 Z: 8 2.484 1.695 0.558 0.235 0.571 0.143 CB 0.847 6 residues pruned to eliminate duplicates Z: 6 3.888 1.648 0.459 0.291 0.800 0.600 N 1.143 Z: 6 2.405 1.662 0.084 0.144 0.800 0.400 CB 1.158 Z: 10 3.901 1.641 0.407 0.363 0.667 0.556 CB 0.979 Z: 7 3.641 1.486 0.433 0.357 0.667 0.667 N 1.222 6 residues pruned to eliminate duplicates 7 1.847 1.274 0.211 0.168 0.667 0.333 N 1.097 ? Z: 11 8.296 1.704 0.499 0.510 0.900 0.500 CB 1.130 9 residues pruned to eliminate duplicates Z: 12 3.225 1.375 0.541 0.214 0.636 0.273 N 1.010 6 1.334 1.359 0.593 0.412 0.600 0.400 CB 0.503 ? 6 0.865 1.433 0.347 0.300 0.400 0.400 CB 0.626 ? Z: 8 5.243 1.670 0.400 0.352 0.857 0.571 CB 1.160 Z: 7 2.798 1.705 0.025 0.184 0.833 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 8 5.958 1.805 0.177 0.602 0.857 0.286 CB 1.122 8 residues pruned to eliminate duplicates Z: 6 2.402 1.276 0.426 0.386 0.600 0.600 CA 1.111 6 1.826 1.385 0.557 0.100 0.600 0.600 O 1.052 ? Z: 8 4.392 1.517 0.406 0.352 0.857 0.857 CB 1.066 Z: 6 2.016 1.464 0.103 0.331 0.800 0.400 CB 0.840 6 residues pruned to eliminate duplicates Z: 12 6.220 1.686 0.250 0.484 0.818 0.636 CB 1.105 6 residues pruned to eliminate duplicates Z: 6 2.209 1.401 0.049 0.297 0.800 0.400 N 1.054 Z: 9 4.652 1.864 0.322 0.183 0.750 0.000 CB 1.303 9 residues pruned to eliminate duplicates Z: 17 7.707 1.912 0.077 0.425 0.812 0.438 CB 1.245 15 residues pruned to eliminate duplicates Z: 8 7.018 1.806 0.541 0.410 0.857 0.571 CB 1.222 Z: 6 2.764 1.687 0.092 0.250 0.800 0.400 CB 1.118 6 1.848 1.278 0.994 0.498 0.800 0.600 CB 0.406 ? Z: 8 2.225 1.330 0.070 0.254 0.857 0.571 O 0.914 Z: 6 3.648 1.659 0.626 0.312 0.600 0.400 N 1.242 6 residues pruned to eliminate duplicates Z: 15 4.915 1.677 0.167 0.354 0.714 0.500 CB 1.100 Z: 8 3.319 1.506 0.331 0.305 0.571 0.286 CB 1.361 Z: 8 3.039 1.431 0.896 0.468 0.714 0.714 CB 0.612 Z: 8 2.319 1.219 0.328 0.221 0.714 0.429 N 1.051 Z: 9 4.201 1.551 0.328 0.377 0.750 0.625 CB 1.096 Z: 8 2.688 1.265 0.211 0.436 0.857 0.857 CB 0.826 6 0.844 1.680 -0.222 0.100 0.600 0.200 CB 0.802 ? Z: 7 3.037 1.542 1.269 0.412 0.500 0.333 CB 0.777 Z: 8 2.214 1.415 0.354 0.314 0.571 0.429 CB 0.940 Z: 6 2.983 1.438 0.095 0.421 0.800 0.600 CB 1.150 Z: 15 15.401 1.986 0.525 0.572 0.857 0.357 CB 1.479 14 residues pruned to eliminate duplicates Z: 8 3.324 1.618 0.463 0.313 0.571 0.429 CB 1.143 Z: 6 15.734 2.031 0.541 0.846 1.000 0.800 CB 1.671 Z: 9 5.925 1.534 0.380 0.865 1.000 0.875 CB 0.725 6 1.475 1.458 -0.025 0.675 0.800 0.400 CB 0.494 ? Z: 7 6.088 1.674 0.541 0.556 1.000 0.667 CB 0.912 Z: 6 2.213 1.613 0.362 0.100 0.800 0.400 CB 0.938 Z: 8 3.483 1.388 0.272 0.426 0.714 0.429 N 1.128 Z: 6 3.454 1.508 -0.158 0.597 1.000 0.400 O 1.109 6 1.882 1.588 0.084 0.473 0.600 0.600 CB 0.837 ? Z: 7 2.124 1.375 0.748 0.243 0.500 0.333 N 0.971 Z: 8 8.256 1.823 0.165 0.784 0.857 0.571 CB 1.335 Z: 7 3.264 1.405 0.188 0.190 1.000 0.333 CB 1.157 Z: 9 6.634 1.793 0.106 0.587 0.875 0.500 CB 1.243 9 residues pruned to eliminate duplicates Z: 9 6.265 1.783 0.444 0.690 0.625 0.500 N 1.158 9 residues pruned to eliminate duplicates Z: 9 3.091 1.666 -0.073 0.307 0.625 0.500 CB 1.403 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.966 1.451 -0.198 0.268 0.800 0.400 N 1.230 ? Z: 8 8.534 1.996 0.537 0.440 0.714 0.571 N 1.565 7 residues pruned to eliminate duplicates Z: 11 7.587 1.593 0.530 0.700 0.800 0.700 N 1.026 9 residues pruned to eliminate duplicates Z: 7 10.554 1.906 0.537 0.699 0.833 0.500 N 1.471 7 residues pruned to eliminate duplicates Z: 8 8.368 1.862 0.296 0.699 0.857 0.714 N 1.275 8 residues pruned to eliminate duplicates Z: 9 11.179 1.948 0.386 0.490 1.000 0.750 CB 1.478 19 residues pruned to eliminate duplicates Z: 6 9.472 1.749 0.845 0.703 0.800 0.200 N 1.363 6 residues pruned to eliminate duplicates Z: 7 3.900 1.386 0.586 0.504 0.833 0.333 O 0.865 7 residues pruned to eliminate duplicates Z: 6 6.166 1.669 0.438 0.608 0.800 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 10 3.027 1.457 0.175 0.364 0.778 0.333 CB 0.877 Z: 10 14.241 1.788 0.422 0.900 1.000 0.889 N 1.333 11 residues pruned to eliminate duplicates Z: 9 9.957 1.795 0.411 0.793 0.750 0.625 N 1.433 9 residues pruned to eliminate duplicates Z: 6 4.742 1.957 0.177 0.471 0.800 0.400 N 1.184 6 residues pruned to eliminate duplicates Z: 7 12.008 2.051 0.222 0.862 1.000 0.833 CB 1.437 7 residues pruned to eliminate duplicates Z: 8 12.270 2.042 0.249 0.721 0.857 0.714 O 1.737 8 residues pruned to eliminate duplicates Z: 8 9.377 1.904 0.435 0.718 0.857 0.714 N 1.243 8 residues pruned to eliminate duplicates Z: 8 12.866 1.929 0.468 0.844 1.000 0.714 N 1.278 9 residues pruned to eliminate duplicates Z: 7 4.755 1.697 0.296 0.277 0.833 0.333 O 1.364 6 residues pruned to eliminate duplicates Z: 7 2.284 1.710 0.084 0.245 0.667 0.333 CB 1.013 7 residues pruned to eliminate duplicates Z: 19 7.859 1.724 0.151 0.391 0.778 0.389 CB 1.347 18 residues pruned to eliminate duplicates Z: 9 8.513 1.580 0.515 0.869 1.000 0.625 CB 0.918 8 residues pruned to eliminate duplicates Z: 10 7.949 1.785 0.529 0.728 0.889 0.667 CB 0.889 10 residues pruned to eliminate duplicates Z: 10 9.024 1.802 0.532 0.813 0.778 0.667 CB 1.067 9 residues pruned to eliminate duplicates Z: 13 6.676 1.575 0.486 0.640 0.833 0.583 CB 0.866 13 residues pruned to eliminate duplicates Z: 10 7.672 1.684 0.434 0.734 0.889 0.444 CB 0.966 10 residues pruned to eliminate duplicates Z: 8 10.311 1.887 0.663 0.786 0.857 0.714 CB 1.127 8 residues pruned to eliminate duplicates Z: 11 10.695 1.777 0.629 0.848 1.000 0.700 CB 0.866 11 residues pruned to eliminate duplicates Z: 9 12.695 1.799 0.702 0.695 1.000 0.750 CB 1.227 7 residues pruned to eliminate duplicates Z: 11 6.874 1.760 0.238 0.677 0.900 0.600 CB 0.942 11 residues pruned to eliminate duplicates Z: 7 3.789 1.562 0.505 0.258 0.833 0.500 N 1.042 7 residues pruned to eliminate duplicates Z: 7 7.429 2.087 -0.021 0.678 0.833 0.500 O 1.512 7 residues pruned to eliminate duplicates Z: 12 10.807 1.859 0.383 0.626 0.818 0.455 O 1.375 12 residues pruned to eliminate duplicates Z: 8 7.729 1.978 0.224 0.463 0.714 0.286 N 1.754 8 residues pruned to eliminate duplicates Z: 11 9.413 1.929 0.407 0.538 0.800 0.300 N 1.320 11 residues pruned to eliminate duplicates Z: 10 12.367 1.842 0.401 0.577 1.000 0.333 N 1.483 10 residues pruned to eliminate duplicates Z: 15 11.445 1.866 0.225 0.559 0.929 0.286 CB 1.361 12 residues pruned to eliminate duplicates Z: 13 11.790 1.811 0.116 0.778 1.000 0.583 N 1.317 15 residues pruned to eliminate duplicates Z: 11 13.905 1.937 0.293 0.863 1.000 0.700 N 1.288 11 residues pruned to eliminate duplicates Z: 10 7.716 1.806 0.313 0.548 0.778 0.556 CB 1.330 10 residues pruned to eliminate duplicates Z: 9 6.327 1.878 0.182 0.338 0.875 0.250 N 1.376 9 residues pruned to eliminate duplicates Z: 7 2.731 1.808 0.526 0.242 0.667 0.333 N 0.817 7 residues pruned to eliminate duplicates Z: 9 5.763 1.967 -0.074 0.371 0.875 0.500 CB 1.468 9 residues pruned to eliminate duplicates Z: 7 5.069 1.719 0.287 0.438 0.833 0.333 N 1.197 12 residues pruned to eliminate duplicates Z: 9 10.166 1.794 0.594 0.740 0.875 0.875 CB 1.158 9 residues pruned to eliminate duplicates Z: 9 11.860 1.785 0.548 0.796 0.875 0.625 CB 1.338 9 residues pruned to eliminate duplicates Z: 12 9.700 1.791 0.369 0.734 0.818 0.545 CB 1.182 12 residues pruned to eliminate duplicates Z: 11 13.043 1.897 0.443 0.778 0.900 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 10 12.003 1.723 0.639 0.831 0.889 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 11 9.874 1.743 0.564 0.863 0.900 0.700 CB 0.934 11 residues pruned to eliminate duplicates Z: 10 8.896 1.676 0.626 0.823 1.000 0.556 CB 0.823 10 residues pruned to eliminate duplicates Z: 10 11.165 2.010 0.355 0.465 0.889 0.556 N 1.594 10 residues pruned to eliminate duplicates Z: 12 17.040 2.028 0.456 0.615 1.000 0.636 O 1.560 12 residues pruned to eliminate duplicates Z: 10 10.344 2.040 0.293 0.412 1.000 0.444 CB 1.433 8 residues pruned to eliminate duplicates Z: 11 12.883 1.912 0.243 0.758 1.000 0.700 CB 1.362 11 residues pruned to eliminate duplicates Z: 8 7.650 2.012 0.280 0.462 0.857 0.286 N 1.363 8 residues pruned to eliminate duplicates Z: 13 9.871 2.048 0.051 0.552 0.833 0.333 CB 1.512 13 residues pruned to eliminate duplicates Z: 12 13.556 2.057 0.335 0.570 0.909 0.455 CB 1.530 13 residues pruned to eliminate duplicates Z: 9 8.317 1.917 0.286 0.820 0.875 0.500 CB 1.033 9 residues pruned to eliminate duplicates Z: 13 13.880 2.075 0.457 0.596 0.750 0.667 CB 1.613 13 residues pruned to eliminate duplicates Z: 13 14.760 1.872 0.538 0.763 0.917 0.667 CB 1.278 14 residues pruned to eliminate duplicates Z: 13 14.563 1.863 0.367 0.753 1.000 0.583 CB 1.318 13 residues pruned to eliminate duplicates Z: 10 6.595 1.820 0.202 0.606 0.667 0.556 CB 1.363 10 residues pruned to eliminate duplicates Z: 6 4.654 1.843 -0.119 0.376 1.000 0.600 CB 1.464 6 residues pruned to eliminate duplicates Z: 15 14.295 2.098 0.292 0.501 0.929 0.500 CB 1.517 15 residues pruned to eliminate duplicates Z: 15 12.119 1.978 0.244 0.474 0.857 0.571 CB 1.577 15 residues pruned to eliminate duplicates Z: 13 12.715 2.054 0.413 0.527 0.750 0.417 CB 1.642 13 residues pruned to eliminate duplicates Z: 12 14.286 2.099 0.276 0.518 0.909 0.455 CB 1.738 12 residues pruned to eliminate duplicates Z: 14 12.145 1.960 0.252 0.541 0.846 0.308 CB 1.557 14 residues pruned to eliminate duplicates Z: 9 7.734 1.975 0.306 0.367 0.750 0.500 CB 1.630 9 residues pruned to eliminate duplicates Z: 14 11.195 1.981 0.278 0.515 0.923 0.385 CB 1.309 14 residues pruned to eliminate duplicates Z: 20 9.461 1.858 0.290 0.294 0.842 0.368 CB 1.355 20 residues pruned to eliminate duplicates Z: 16 10.374 1.976 0.283 0.325 0.933 0.400 CB 1.372 16 residues pruned to eliminate duplicates Z: 14 4.973 1.809 0.333 0.207 0.538 0.231 CB 1.503 22 residues pruned to eliminate duplicates Z: 19 6.820 1.830 0.058 0.300 0.833 0.333 CB 1.246 19 residues pruned to eliminate duplicates Z: 14 5.999 1.761 0.273 0.267 0.846 0.538 CB 1.144 19 residues pruned to eliminate duplicates Z: 7 2.569 1.751 0.545 0.235 0.500 0.333 CB 1.055 7 residues pruned to eliminate duplicates Z: 10 2.517 1.783 -0.072 0.397 0.667 0.444 CB 0.848 10 residues pruned to eliminate duplicates Z: 14 8.593 1.703 0.261 0.415 1.000 0.385 CB 1.214 14 residues pruned to eliminate duplicates Z: 10 10.851 1.800 0.565 0.702 0.889 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 8 13.809 2.004 0.654 0.688 0.857 0.714 N 1.546 8 residues pruned to eliminate duplicates Z: 12 16.054 1.889 0.535 0.778 1.000 0.818 O 1.307 12 residues pruned to eliminate duplicates Z: 10 13.283 1.865 0.504 0.763 0.889 0.778 O 1.407 10 residues pruned to eliminate duplicates Z: 11 18.684 1.962 0.657 0.781 0.900 0.600 N 1.577 12 residues pruned to eliminate duplicates Z: 10 16.132 1.971 0.377 0.813 1.000 1.000 O 1.509 10 residues pruned to eliminate duplicates Z: 9 13.418 1.874 0.724 0.798 0.750 0.750 CB 1.508 9 residues pruned to eliminate duplicates Z: 6 6.499 1.866 0.287 0.582 0.800 0.600 N 1.399 Z: 7 9.059 1.694 0.439 0.671 1.000 0.500 N 1.295 6 residues pruned to eliminate duplicates Z: 7 8.368 1.689 0.306 0.671 1.000 0.833 N 1.322 7 residues pruned to eliminate duplicates Z: 9 2.395 1.748 0.402 0.091 0.500 0.375 CB 1.170 4 residues pruned to eliminate duplicates Z: 8 9.924 1.922 0.191 0.809 0.857 0.571 CB 1.461 7 residues pruned to eliminate duplicates Z: 9 10.827 1.837 0.505 0.815 0.875 0.500 CB 1.203 9 residues pruned to eliminate duplicates Z: 8 8.222 1.910 0.198 0.732 0.857 0.429 O 1.287 8 residues pruned to eliminate duplicates Z: 7 10.442 2.033 0.103 0.766 1.000 0.333 N 1.501 7 residues pruned to eliminate duplicates Z: 22 12.746 1.986 0.470 0.433 0.714 0.381 CB 1.430 22 residues pruned to eliminate duplicates Z: 24 11.424 1.887 0.531 0.334 0.826 0.261 CB 1.197 15 residues pruned to eliminate duplicates Z: 11 5.553 1.814 0.295 0.432 0.600 0.300 CB 1.337 11 residues pruned to eliminate duplicates Z: 25 12.205 1.824 0.461 0.370 0.833 0.458 CB 1.289 31 residues pruned to eliminate duplicates Z: 8 10.192 1.819 0.350 0.637 1.000 0.857 CB 1.380 15 residues pruned to eliminate duplicates Z: 13 6.691 1.931 0.191 0.345 0.667 0.500 CB 1.490 20 residues pruned to eliminate duplicates Z: 17 10.715 1.895 0.397 0.493 0.750 0.625 CB 1.359 17 residues pruned to eliminate duplicates Z: 10 5.163 1.877 0.027 0.385 0.889 0.556 CB 1.135 10 residues pruned to eliminate duplicates Z: 21 13.217 1.931 0.479 0.411 0.800 0.450 CB 1.419 21 residues pruned to eliminate duplicates Z: 11 3.625 1.635 0.267 0.281 0.600 0.300 CB 1.182 5 residues pruned to eliminate duplicates Z: 8 10.313 1.880 0.399 0.731 0.857 0.571 O 1.405 9 residues pruned to eliminate duplicates Z: 9 15.757 1.892 0.452 0.778 1.000 0.625 CB 1.586 8 residues pruned to eliminate duplicates Z: 11 9.948 1.607 0.556 0.574 0.900 0.600 N 1.301 10 residues pruned to eliminate duplicates Z: 9 7.309 1.774 0.487 0.708 0.875 0.625 CB 0.927 9 residues pruned to eliminate duplicates Z: 23 7.352 1.711 0.320 0.346 0.682 0.364 CB 1.203 31 residues pruned to eliminate duplicates Z: 10 12.608 1.770 0.602 0.770 0.889 0.333 O 1.313 10 residues pruned to eliminate duplicates Z: 9 13.495 1.856 0.522 0.761 0.875 0.500 N 1.531 9 residues pruned to eliminate duplicates Z: 14 10.799 1.907 0.320 0.531 0.923 0.538 CB 1.250 14 residues pruned to eliminate duplicates Z: 12 11.970 1.954 0.441 0.547 0.909 0.364 CB 1.347 13 residues pruned to eliminate duplicates Z: 6 4.520 1.653 0.296 0.312 1.000 0.400 CB 1.162 6 residues pruned to eliminate duplicates Z: 8 2.214 1.717 0.182 0.281 0.571 0.286 CB 0.924 8 residues pruned to eliminate duplicates Z: 13 10.374 1.953 0.272 0.515 0.833 0.583 CB 1.424 12 residues pruned to eliminate duplicates Z: 10 9.209 1.605 0.796 0.688 0.889 0.444 CB 1.009 Z: 10 7.542 1.687 0.534 0.569 0.667 0.222 N 1.363 10 residues pruned to eliminate duplicates Z: 10 9.434 1.782 0.587 0.473 0.778 0.111 N 1.468 10 residues pruned to eliminate duplicates Z: 13 10.076 1.798 0.428 0.445 0.917 0.250 CB 1.308 10 residues pruned to eliminate duplicates Z: 7 3.124 1.744 0.239 0.333 0.667 0.167 CB 1.063 9 residues pruned to eliminate duplicates Z: 12 9.251 1.874 0.537 0.690 0.727 0.545 CB 1.119 12 residues pruned to eliminate duplicates Z: 12 11.644 1.929 0.431 0.523 0.909 0.182 CB 1.368 12 residues pruned to eliminate duplicates Z: 15 14.973 1.883 0.583 0.678 0.786 0.571 CB 1.451 15 residues pruned to eliminate duplicates Z: 12 14.895 1.845 0.533 0.761 0.909 0.545 CB 1.385 13 residues pruned to eliminate duplicates Z: 10 16.146 1.987 0.503 0.863 0.889 0.556 CB 1.488 10 residues pruned to eliminate duplicates Z: 9 10.606 2.095 0.430 0.528 0.750 0.375 CB 1.623 9 residues pruned to eliminate duplicates Z: 10 14.364 2.097 0.429 0.752 0.889 0.556 CB 1.436 10 residues pruned to eliminate duplicates Z: 12 8.483 1.932 0.032 0.601 0.818 0.727 CB 1.423 12 residues pruned to eliminate duplicates Z: 13 11.157 1.839 0.544 0.647 0.750 0.417 CB 1.318 13 residues pruned to eliminate duplicates Z: 10 11.651 1.858 0.552 0.838 1.000 0.667 CB 1.007 11 residues pruned to eliminate duplicates Z: 12 10.911 1.819 0.225 0.838 1.000 0.818 CB 1.103 12 residues pruned to eliminate duplicates Z: 9 11.931 1.836 0.261 0.747 1.000 0.250 CB 1.461 9 residues pruned to eliminate duplicates Z: 14 12.777 1.838 0.234 0.775 1.000 0.769 CB 1.226 12 residues pruned to eliminate duplicates Z: 11 8.603 1.823 0.416 0.744 0.800 0.600 CB 1.059 11 residues pruned to eliminate duplicates Z: 9 7.423 2.003 0.259 0.686 0.750 0.500 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 8.207 1.894 0.233 0.858 1.000 1.000 CB 0.978 8 residues pruned to eliminate duplicates Z: 8 7.505 2.080 0.199 0.625 0.714 0.429 CB 1.416 8 residues pruned to eliminate duplicates Z: 12 7.889 1.802 0.164 0.702 0.909 0.545 CB 1.037 12 residues pruned to eliminate duplicates Z: 14 11.733 1.795 0.452 0.658 0.923 0.692 CB 1.168 Z: 13 6.001 1.630 0.373 0.463 0.833 0.500 CB 0.965 13 residues pruned to eliminate duplicates Z: 12 6.807 1.837 0.322 0.587 0.818 0.636 CB 0.950 12 residues pruned to eliminate duplicates Z: 6 2.487 1.746 -0.106 0.180 0.800 0.400 N 1.309 Z: 6 4.343 1.714 0.261 0.665 0.800 0.600 O 0.964 6 residues pruned to eliminate duplicates Z: 6 3.861 1.898 -0.232 0.582 0.800 0.200 CB 1.369 6 residues pruned to eliminate duplicates Z: 8 4.339 1.679 0.395 0.453 0.714 0.714 N 1.029 8 residues pruned to eliminate duplicates Z: 11 7.466 1.733 0.301 0.412 0.900 0.600 CB 1.276 257 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 7 E: 7 F: 14 G: 6 H: 6 I: 8 J: 9 K: 9 L: 13 M: 12 N: 12 O: 11 P: 12 Q: 13 R: 11 S: 7 T: 24 U: 14 V: 11 W: 11 X: 14 Y: 6 CC for partial structure against native data = 14.61 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.406, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.524, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.533, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.539, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.542, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.544, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.546, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2523 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 641 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.889 1.935 0.299 0.805 0.909 0.727 O 1.405 B: 14 8.838 1.685 0.638 0.751 0.923 0.769 CB 0.769 C: 6 6.923 1.498 0.559 0.756 1.000 0.600 CB 1.055 D: 6 14.315 2.112 0.439 0.863 1.000 0.800 CB 1.545 E: 7 10.895 2.104 0.072 0.837 1.000 0.833 CB 1.476 7 residues pruned to eliminate duplicates F: 7 6.469 1.841 0.374 0.747 0.667 0.333 CB 1.256 G: 6 12.596 2.056 0.270 0.845 1.000 1.000 O 1.604 7 residues pruned to eliminate duplicates H: 11 18.777 1.822 0.986 0.759 0.900 0.700 N 1.448 I: 6 5.882 1.900 0.358 0.625 0.600 0.200 CB 1.510 J: 15 9.712 1.976 0.419 0.576 0.643 0.429 CB 1.338 K: 8 12.137 1.972 0.367 0.690 0.857 0.714 N 1.669 L: 13 8.708 1.787 0.281 0.418 0.833 0.500 CB 1.434 M: 6 6.274 1.757 0.695 0.816 0.800 0.600 CB 0.894 N: 6 5.445 1.953 0.084 0.470 1.000 0.400 CB 1.186 5 residues pruned to eliminate duplicates O: 6 5.737 1.519 1.216 0.690 0.600 0.600 CB 1.068 P: 7 4.067 1.971 -0.008 0.301 0.833 0.500 CB 1.272 Q: 12 15.375 2.004 0.339 0.814 0.909 0.636 CB 1.445 R: 10 13.684 1.903 0.382 0.863 0.889 0.778 CB 1.431 10 residues pruned to eliminate duplicates S: 7 5.669 1.380 0.784 0.693 0.667 0.667 O 1.182 6 residues pruned to eliminate duplicates T: 12 15.839 1.853 0.611 0.754 0.909 0.636 CB 1.403 12 residues pruned to eliminate duplicates U: 12 10.160 1.845 0.313 0.711 1.000 0.727 CB 1.044 V: 7 6.677 1.871 0.055 0.576 0.833 0.667 CB 1.541 W: 10 8.120 2.097 -0.062 0.846 0.889 0.667 CB 1.150 10 residues pruned to eliminate duplicates X: 7 5.464 2.052 -0.042 0.375 0.833 0.333 O 1.556 Y: 8 7.631 2.041 0.018 0.698 0.857 0.714 O 1.352 Z: 6 4.800 1.986 0.426 0.584 0.600 0.400 CB 1.165 6 residues pruned to eliminate duplicates Z: 6 7.990 2.159 0.191 0.646 0.800 0.800 CB 1.517 Z: 9 13.125 1.843 0.373 0.836 1.000 0.500 O 1.372 14 residues pruned to eliminate duplicates Z: 9 5.559 1.757 0.573 0.801 0.875 0.750 CB 0.625 Z: 6 3.894 1.802 0.158 0.745 1.000 0.600 CB 0.670 Z: 6 2.803 1.951 -0.341 0.619 1.000 0.600 CB 0.872 Z: 13 4.198 1.708 0.306 0.267 0.667 0.417 CB 1.063 Z: 13 3.778 1.584 0.514 0.214 0.583 0.333 CB 1.091 Z: 8 13.085 1.697 0.746 0.847 1.000 0.857 CB 1.239 8 residues pruned to eliminate duplicates Z: 11 5.269 1.684 0.395 0.388 0.700 0.300 CB 1.142 Z: 8 5.399 1.819 0.333 0.723 0.857 0.571 CB 0.803 Z: 8 2.756 1.532 0.067 0.214 0.714 0.429 N 1.249 9 1.969 1.588 0.059 0.218 0.625 0.375 CB 0.922 ? Z: 6 7.075 1.843 -0.012 0.819 1.000 1.000 CB 1.318 Z: 11 2.535 1.614 0.095 0.217 0.600 0.200 N 1.055 Z: 7 4.542 1.618 0.893 0.677 0.833 0.333 CB 0.618 Z: 8 6.066 1.318 0.367 0.735 1.000 0.714 CB 1.030 Z: 12 12.585 1.815 0.756 0.874 0.818 0.727 CB 1.058 11 residues pruned to eliminate duplicates Z: 8 9.532 1.690 0.582 0.844 0.714 0.571 N 1.404 8 residues pruned to eliminate duplicates Z: 8 8.026 1.976 0.367 0.521 0.857 0.571 CB 1.283 Z: 8 4.442 1.651 0.297 0.449 0.857 0.571 CB 0.964 Z: 7 7.700 1.935 -0.098 0.826 1.000 0.833 O 1.358 6 residues pruned to eliminate duplicates Z: 12 9.614 1.589 0.965 0.631 0.818 0.455 CB 1.004 13 residues pruned to eliminate duplicates Z: 12 6.710 1.764 -0.031 0.786 0.909 0.818 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 3.427 1.629 0.008 0.442 0.800 0.400 CB 1.238 Z: 10 5.736 1.855 0.682 0.164 0.667 0.444 CB 1.384 Z: 9 8.127 1.743 0.302 0.890 1.000 0.625 CB 0.910 9 residues pruned to eliminate duplicates Z: 9 8.776 1.886 -0.045 0.771 1.000 0.500 CB 1.356 7 residues pruned to eliminate duplicates Z: 11 8.976 1.736 0.197 0.790 0.900 0.800 CB 1.176 11 residues pruned to eliminate duplicates Z: 12 13.534 1.765 0.544 0.802 0.909 0.727 CB 1.265 Z: 10 10.295 1.746 0.306 0.881 1.000 1.000 CB 1.089 10 residues pruned to eliminate duplicates Z: 15 7.403 1.722 0.178 0.337 0.786 0.357 CB 1.483 13 residues pruned to eliminate duplicates Z: 10 8.149 1.684 0.144 0.759 0.778 0.444 N 1.440 9 residues pruned to eliminate duplicates Z: 6 2.304 1.491 -0.004 0.444 0.600 0.400 CB 1.225 Z: 12 12.949 1.709 0.503 0.851 1.000 0.818 CB 1.125 Z: 7 3.879 1.861 -0.062 0.571 0.833 0.500 CB 1.016 Z: 6 7.458 1.647 0.861 0.672 0.800 0.600 CB 1.160 Z: 6 5.228 1.627 0.579 0.718 0.800 0.600 CB 0.934 Z: 8 2.757 1.550 0.607 0.331 0.714 0.429 CB 0.704 Z: 8 4.351 1.721 0.424 0.508 0.857 0.429 N 0.777 Z: 7 2.609 1.502 0.323 0.405 0.667 0.667 N 0.888 Z: 6 3.385 1.740 0.361 0.283 0.800 0.400 CB 1.020 Z: 10 10.786 2.050 0.136 0.800 0.889 0.556 CB 1.337 10 residues pruned to eliminate duplicates Z: 6 2.338 1.740 0.244 0.298 0.800 0.800 CB 0.757 Z: 7 3.464 1.532 0.749 0.419 0.667 0.333 CB 0.862 Z: 8 5.381 1.502 0.393 0.743 0.857 0.714 CB 0.912 8 residues pruned to eliminate duplicates 6 2.000 1.545 -0.044 0.278 0.600 0.400 O 1.297 ? Z: 11 9.603 1.545 0.694 0.753 0.800 0.700 CB 1.158 Z: 6 4.905 1.785 0.458 0.779 0.800 0.600 CB 0.823 6 residues pruned to eliminate duplicates Z: 8 7.434 1.782 0.586 0.707 0.857 0.714 CB 0.961 Z: 6 8.311 1.674 0.964 0.650 0.800 0.600 O 1.229 7 residues pruned to eliminate duplicates Z: 10 4.038 1.712 0.336 0.243 0.667 0.222 CB 1.187 Z: 8 4.121 1.692 0.529 0.339 0.714 0.571 CB 1.005 6 residues pruned to eliminate duplicates Z: 10 5.230 1.858 0.190 0.364 0.778 0.556 CB 1.173 Z: 8 4.403 1.651 0.191 0.380 1.000 0.429 CB 0.962 6 residues pruned to eliminate duplicates Z: 9 4.043 1.743 0.168 0.346 0.875 0.500 CB 0.949 Z: 8 8.073 1.670 0.501 0.822 1.000 0.429 CB 0.921 Z: 7 3.887 1.760 1.026 0.249 0.500 0.500 O 1.188 6 1.391 1.291 0.268 0.392 0.600 0.600 CB 0.710 ? Z: 6 4.322 1.573 0.737 0.323 0.800 0.400 CB 1.074 Z: 12 9.874 1.780 0.308 0.543 0.909 0.545 CB 1.348 15 residues pruned to eliminate duplicates Z: 15 4.995 1.791 0.258 0.243 0.643 0.286 CB 1.241 22 residues pruned to eliminate duplicates Z: 6 11.805 1.938 0.916 0.813 1.000 0.800 CB 1.082 6 1.682 1.650 0.327 0.454 0.600 0.400 CB 0.600 ? Z: 11 2.698 1.592 0.433 0.231 0.500 0.100 N 1.024 Z: 16 8.729 1.716 0.594 0.392 0.800 0.533 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 2.536 1.523 0.081 0.316 0.667 0.556 CB 0.944 Z: 10 11.127 1.946 0.276 0.869 0.889 0.667 CB 1.227 10 residues pruned to eliminate duplicates Z: 10 4.456 1.462 0.296 0.207 1.000 0.556 N 1.109 8 residues pruned to eliminate duplicates Z: 8 2.961 1.692 1.053 0.451 0.714 0.571 CB 0.474 Z: 7 3.945 1.688 0.702 0.543 0.500 0.500 CB 1.075 Z: 13 7.453 1.631 0.229 0.530 0.833 0.417 N 1.251 11 residues pruned to eliminate duplicates 7 1.874 1.350 0.418 0.392 0.833 0.667 CB 0.537 ? Z: 8 4.568 1.738 0.411 0.281 0.714 0.429 CB 1.262 Z: 7 7.195 1.869 0.098 0.655 0.833 0.667 CB 1.487 Z: 9 10.190 1.719 0.711 0.741 0.875 0.625 CB 1.128 9 residues pruned to eliminate duplicates Z: 8 7.065 1.499 0.518 0.632 1.000 0.714 N 1.036 Z: 6 7.044 1.572 0.596 0.832 1.000 0.800 CB 0.943 6 residues pruned to eliminate duplicates Z: 6 2.664 1.645 -0.163 0.745 0.800 0.400 CB 0.869 6 0.872 1.174 0.117 0.268 0.600 0.600 N 0.645 ? Z: 11 4.537 1.799 0.184 0.316 0.600 0.500 CB 1.376 Z: 7 2.617 1.536 0.768 0.250 0.500 0.333 CB 1.049 Z: 17 3.791 1.567 0.350 0.189 0.625 0.188 CB 1.040 Z: 7 4.246 1.696 0.328 0.655 0.667 0.500 CB 1.000 Z: 10 10.558 2.019 0.138 0.602 0.889 0.667 CB 1.564 10 residues pruned to eliminate duplicates Z: 6 2.109 1.273 0.338 0.871 1.000 0.800 N 0.404 Z: 10 3.924 1.864 0.231 0.258 0.778 0.444 CB 0.967 Z: 11 3.169 1.466 0.584 0.304 0.500 0.200 N 1.073 Z: 9 8.616 1.915 0.513 0.675 0.875 0.625 CB 1.022 10 residues pruned to eliminate duplicates Z: 9 3.637 1.481 0.549 0.281 0.750 0.625 CB 0.957 Z: 6 2.934 1.572 0.040 0.525 1.000 0.800 CB 0.783 Z: 6 3.260 1.817 -0.027 0.425 0.600 0.400 N 1.485 Z: 8 6.220 1.548 0.454 0.530 0.857 0.571 CB 1.182 Z: 6 3.695 1.799 0.233 0.432 0.800 0.400 N 0.999 Z: 7 3.101 1.816 0.617 0.240 0.500 0.333 CB 1.165 Z: 8 4.146 1.718 0.179 0.360 0.857 0.143 CB 1.050 9 1.953 1.156 0.304 0.266 0.875 0.375 N 0.684 ? Z: 10 8.368 1.470 0.522 0.753 0.889 0.556 CB 1.120 6 1.777 1.160 0.238 0.300 0.800 0.400 O 0.864 ? Z: 10 7.127 1.614 0.102 0.856 1.000 0.667 CB 0.985 Z: 7 4.852 1.435 0.956 0.426 0.833 0.333 CB 0.915 Z: 10 3.187 1.453 0.598 0.209 0.556 0.222 O 1.161 Z: 9 6.232 1.837 0.321 0.297 0.750 0.500 CB 1.520 Z: 7 4.712 1.706 0.441 0.480 0.833 0.500 CB 0.958 Z: 7 2.608 1.472 0.741 0.371 0.667 0.333 CB 0.716 Z: 8 5.518 1.896 0.318 0.274 0.714 0.286 N 1.509 Z: 7 5.513 1.880 -0.009 0.412 0.833 0.500 O 1.590 Z: 9 5.800 1.639 0.556 0.483 0.750 0.375 CB 1.091 Z: 11 18.928 1.951 0.672 0.782 1.000 0.800 CB 1.431 32 residues pruned to eliminate duplicates Z: 9 5.316 1.722 0.110 0.585 0.875 0.750 CB 1.036 Z: 6 2.111 1.760 0.317 0.350 0.400 0.400 O 1.198 Z: 8 6.475 1.780 0.433 0.754 1.000 0.714 CB 0.765 Z: 7 3.441 1.558 0.168 0.386 0.833 0.667 CB 1.045 8 residues pruned to eliminate duplicates Z: 6 3.676 1.545 0.146 0.485 1.000 0.600 CB 0.942 Z: 6 2.105 1.401 0.287 0.297 0.600 0.600 N 1.091 Z: 6 4.770 1.484 0.223 0.642 0.800 0.400 CB 1.287 Z: 6 2.561 1.336 0.594 0.298 0.800 0.800 CB 0.843 Z: 7 3.388 1.537 0.374 0.319 0.833 0.500 CB 0.959 Z: 11 12.767 1.746 0.632 0.837 1.000 0.800 CB 1.059 Z: 6 4.144 1.230 0.599 0.717 0.800 0.800 N 0.968 Z: 18 3.875 1.549 0.286 0.250 0.647 0.235 CB 0.972 Z: 18 8.864 1.905 0.018 0.405 0.882 0.529 CB 1.388 8 residues pruned to eliminate duplicates Z: 7 11.145 1.869 0.259 0.758 1.000 0.833 CB 1.537 6 residues pruned to eliminate duplicates Z: 8 5.640 1.539 0.476 0.453 0.857 0.714 CB 1.150 Z: 10 6.154 1.788 0.593 0.293 0.667 0.222 N 1.363 Z: 6 2.852 1.244 0.721 0.438 0.600 0.400 O 1.058 Z: 8 2.717 1.662 0.075 0.253 0.571 0.429 N 1.336 8 residues pruned to eliminate duplicates Z: 6 3.604 1.471 0.635 0.367 0.800 0.400 N 0.966 7 1.472 1.172 0.073 0.306 0.667 0.500 CB 0.890 ? Z: 8 2.156 1.169 0.324 0.505 0.857 0.143 CB 0.611 Z: 6 2.894 1.648 0.652 0.340 0.600 0.400 CB 0.943 Z: 6 2.615 1.466 0.163 0.410 0.800 0.600 CB 0.942 Z: 13 7.038 1.751 0.643 0.436 0.667 0.500 N 1.132 13 residues pruned to eliminate duplicates Z: 8 4.269 1.391 0.413 0.399 0.857 0.571 CB 1.066 Z: 9 4.875 1.557 0.332 0.576 0.875 0.250 CB 0.882 9 residues pruned to eliminate duplicates Z: 12 5.586 1.613 0.486 0.454 0.727 0.273 CB 1.013 Z: 6 3.459 1.362 0.753 0.488 0.600 0.600 N 1.093 8 1.304 1.467 -0.040 0.222 0.429 0.429 O 1.130 ? Z: 10 7.739 1.758 0.613 0.400 0.778 0.333 N 1.300 Z: 6 3.243 1.480 0.137 0.541 1.000 0.800 N 0.828 Z: 8 4.743 1.426 0.393 0.564 0.714 0.571 CB 1.188 Z: 7 3.317 1.383 0.444 0.773 1.000 0.500 CB 0.533 6 1.612 1.163 0.133 0.484 0.800 0.600 N 0.695 ? Z: 8 3.031 1.519 0.436 0.241 0.714 0.429 O 0.993 8 residues pruned to eliminate duplicates Z: 8 3.682 1.297 0.361 0.334 0.857 0.429 CB 1.103 6 1.772 1.401 0.084 0.149 1.000 0.200 CB 0.804 ? Z: 8 2.649 1.665 -0.226 0.250 0.857 0.571 N 1.209 7 residues pruned to eliminate duplicates Z: 9 3.515 1.417 0.332 0.326 0.750 0.625 CB 1.063 Z: 13 7.815 1.522 0.830 0.557 0.833 0.333 CB 0.920 9 residues pruned to eliminate duplicates Z: 6 2.468 1.379 0.083 0.295 1.000 0.600 O 0.930 Z: 6 3.226 1.505 0.461 0.363 0.600 0.400 CB 1.267 Using tripeptides from previous cycle as seeds Z: 6 3.406 1.488 0.127 0.386 0.800 0.600 O 1.281 Z: 7 7.786 1.669 0.671 0.736 0.833 0.667 CB 1.106 6 residues pruned to eliminate duplicates Z: 7 5.349 1.607 0.340 0.755 0.833 0.667 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 4.429 1.552 0.573 0.550 0.571 0.429 N 1.143 7 residues pruned to eliminate duplicates 8 1.698 1.563 0.404 0.183 0.714 0.429 CB 0.599 ? Z: 8 5.783 1.539 0.433 0.477 0.857 0.571 CB 1.183 Z: 6 3.318 1.439 0.171 0.349 1.000 0.000 CB 1.038 Z: 7 2.811 1.551 0.210 0.394 0.833 0.167 O 0.821 Z: 11 9.810 1.700 0.368 0.725 0.800 0.400 N 1.361 11 residues pruned to eliminate duplicates Z: 7 8.487 1.934 0.490 0.528 0.833 0.333 CB 1.403 7 residues pruned to eliminate duplicates Z: 7 10.057 2.079 0.491 0.533 0.833 0.500 CB 1.539 7 residues pruned to eliminate duplicates Z: 9 11.825 2.010 0.558 0.631 0.750 0.375 CB 1.574 9 residues pruned to eliminate duplicates Z: 8 10.317 1.953 0.633 0.651 1.000 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 7 8.162 1.904 0.817 0.547 0.667 0.667 CB 1.380 7 residues pruned to eliminate duplicates Z: 7 16.319 2.017 0.763 0.832 1.000 0.667 N 1.407 7 residues pruned to eliminate duplicates Z: 6 5.078 1.611 0.253 0.347 1.000 0.800 O 1.328 6 residues pruned to eliminate duplicates Z: 12 7.467 1.856 -0.030 0.554 0.909 0.727 O 1.305 12 residues pruned to eliminate duplicates Z: 13 6.103 1.743 0.099 0.438 0.833 0.417 O 1.176 19 residues pruned to eliminate duplicates Z: 12 6.200 1.810 -0.015 0.365 0.818 0.455 O 1.482 12 residues pruned to eliminate duplicates Z: 15 12.335 1.815 0.384 0.454 0.929 0.357 N 1.482 12 residues pruned to eliminate duplicates Z: 8 6.576 1.784 0.158 0.868 1.000 0.571 CB 0.879 7 residues pruned to eliminate duplicates Z: 11 8.872 1.728 0.374 0.764 1.000 0.600 CB 0.935 8 residues pruned to eliminate duplicates Z: 9 6.949 1.806 0.236 0.700 0.875 0.625 CB 1.048 9 residues pruned to eliminate duplicates Z: 8 6.821 1.827 0.595 0.554 0.857 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 8.247 1.866 0.578 0.666 0.857 0.286 CB 1.060 10 residues pruned to eliminate duplicates Z: 10 7.584 1.550 0.947 0.722 0.889 0.667 CB 0.771 7 residues pruned to eliminate duplicates Z: 9 5.105 1.755 0.779 0.780 0.750 0.625 CB 0.602 9 residues pruned to eliminate duplicates Z: 9 12.356 1.841 0.890 0.754 1.000 0.750 CB 1.002 11 residues pruned to eliminate duplicates Z: 10 11.862 1.789 0.903 0.738 0.889 0.667 CB 1.055 10 residues pruned to eliminate duplicates Z: 7 5.211 1.773 0.358 0.602 0.833 0.167 CB 0.962 7 residues pruned to eliminate duplicates Z: 7 8.220 1.983 0.465 0.603 0.667 0.167 O 1.571 6 residues pruned to eliminate duplicates Z: 11 13.118 1.932 0.319 0.773 1.000 0.500 N 1.279 Z: 9 7.316 1.851 0.096 0.571 1.000 0.375 CB 1.191 17 residues pruned to eliminate duplicates Z: 11 11.997 1.985 0.241 0.797 0.900 0.800 CB 1.319 11 residues pruned to eliminate duplicates Z: 11 13.305 2.035 0.122 0.737 1.000 0.700 N 1.489 11 residues pruned to eliminate duplicates Z: 12 13.766 1.959 0.291 0.637 1.000 0.636 N 1.444 11 residues pruned to eliminate duplicates Z: 12 11.964 1.808 0.255 0.811 1.000 0.727 CB 1.213 12 residues pruned to eliminate duplicates Z: 6 5.421 1.868 0.280 0.674 1.000 0.800 N 0.864 6 residues pruned to eliminate duplicates Z: 7 4.061 1.813 0.314 0.471 0.667 0.500 N 1.075 7 residues pruned to eliminate duplicates Z: 12 7.136 1.689 0.395 0.353 0.818 0.455 N 1.309 12 residues pruned to eliminate duplicates 7 1.823 1.577 0.016 0.485 0.667 0.500 N 0.707 ? Z: 10 8.186 1.804 0.236 0.649 0.778 0.556 CB 1.369 10 residues pruned to eliminate duplicates Z: 6 6.620 1.968 0.188 0.733 0.800 0.800 CB 1.284 6 residues pruned to eliminate duplicates Z: 8 10.563 1.973 0.537 0.662 0.857 0.571 CB 1.322 Z: 9 11.720 1.884 0.312 0.794 1.000 0.500 CB 1.296 17 residues pruned to eliminate duplicates Z: 10 10.239 1.852 0.456 0.675 0.889 0.556 CB 1.211 10 residues pruned to eliminate duplicates Z: 9 9.553 1.823 0.323 0.779 0.875 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 11 9.765 1.814 0.451 0.758 0.800 0.500 CB 1.165 11 residues pruned to eliminate duplicates Z: 10 12.021 1.900 0.814 0.694 0.889 0.667 CB 1.096 10 residues pruned to eliminate duplicates Z: 12 10.849 1.982 0.227 0.648 0.909 0.636 CB 1.289 12 residues pruned to eliminate duplicates Z: 10 12.692 2.019 0.510 0.763 0.889 0.556 CB 1.236 10 residues pruned to eliminate duplicates Z: 11 12.082 2.002 0.520 0.439 0.900 0.500 N 1.486 10 residues pruned to eliminate duplicates Z: 11 16.895 2.054 0.401 0.862 0.900 0.700 CB 1.514 26 residues pruned to eliminate duplicates Z: 13 12.441 1.913 0.379 0.848 0.833 0.833 CB 1.212 16 residues pruned to eliminate duplicates Z: 9 13.475 2.019 0.282 0.864 1.000 0.625 CB 1.349 9 residues pruned to eliminate duplicates Z: 11 17.393 2.059 0.523 0.697 0.900 0.600 CB 1.629 12 residues pruned to eliminate duplicates Z: 12 16.822 1.975 0.349 0.774 1.000 0.545 O 1.494 12 residues pruned to eliminate duplicates Z: 7 10.308 1.967 0.417 0.675 0.833 0.500 N 1.542 7 residues pruned to eliminate duplicates Z: 11 3.124 1.772 0.102 0.160 0.700 0.200 CB 1.095 11 residues pruned to eliminate duplicates 8 1.802 1.736 0.087 0.160 0.571 0.286 CB 0.957 ? Z: 16 5.893 1.805 0.301 0.326 0.733 0.267 CB 1.070 Z: 8 9.645 1.950 0.174 0.724 0.857 0.714 N 1.518 9 residues pruned to eliminate duplicates Z: 6 10.087 1.855 0.398 0.812 1.000 1.000 N 1.325 6 residues pruned to eliminate duplicates Z: 7 6.108 1.864 0.216 0.635 0.833 0.333 CB 1.164 7 residues pruned to eliminate duplicates Z: 9 8.380 1.826 0.310 0.538 0.875 0.500 O 1.364 Z: 9 9.123 1.722 0.564 0.735 0.750 0.375 N 1.293 17 residues pruned to eliminate duplicates Z: 12 17.304 1.895 0.655 0.843 0.909 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 13 12.760 1.865 0.253 0.738 0.917 0.667 CB 1.390 13 residues pruned to eliminate duplicates Z: 10 10.168 1.907 0.297 0.702 0.889 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 7 18.660 2.304 0.335 0.790 1.000 0.833 N 1.920 Z: 11 16.136 2.108 0.253 0.780 0.900 0.800 O 1.676 18 residues pruned to eliminate duplicates Z: 12 13.722 1.952 0.234 0.892 0.909 0.909 CB 1.357 12 residues pruned to eliminate duplicates Z: 13 17.359 1.910 0.513 0.670 1.000 0.667 CB 1.482 13 residues pruned to eliminate duplicates Z: 12 19.527 1.914 0.559 0.764 1.000 0.818 O 1.561 12 residues pruned to eliminate duplicates Z: 14 9.156 1.732 0.563 0.306 0.923 0.308 CB 1.261 Z: 10 6.966 1.509 0.446 0.596 0.778 0.556 N 1.248 Z: 7 11.848 1.818 0.443 0.791 1.000 0.833 N 1.428 10 residues pruned to eliminate duplicates Z: 7 8.580 1.672 0.557 0.779 1.000 0.667 N 1.052 7 residues pruned to eliminate duplicates Z: 8 4.841 1.620 0.404 0.374 0.857 0.571 N 1.073 Z: 8 5.912 1.646 0.247 0.455 1.000 0.286 O 1.139 Z: 8 5.854 1.914 -0.048 0.625 0.857 0.429 CB 1.260 8 residues pruned to eliminate duplicates Z: 14 5.867 1.938 0.272 0.395 0.538 0.308 CB 1.369 14 residues pruned to eliminate duplicates Z: 8 10.448 1.995 0.340 0.616 0.857 0.286 N 1.545 8 residues pruned to eliminate duplicates Z: 20 11.411 1.871 0.425 0.466 0.789 0.474 CB 1.288 26 residues pruned to eliminate duplicates Z: 8 8.366 1.670 0.780 0.611 1.000 0.286 CB 0.958 8 residues pruned to eliminate duplicates Z: 16 7.790 1.944 0.535 0.364 0.600 0.267 CB 1.300 16 residues pruned to eliminate duplicates Z: 24 12.353 2.025 0.322 0.408 0.783 0.348 CB 1.353 32 residues pruned to eliminate duplicates Z: 9 8.758 1.883 0.404 0.604 0.875 0.125 CB 1.212 9 residues pruned to eliminate duplicates Z: 20 8.708 1.820 0.309 0.403 0.789 0.526 CB 1.176 20 residues pruned to eliminate duplicates Z: 13 7.779 1.832 0.443 0.362 0.833 0.333 CB 1.182 13 residues pruned to eliminate duplicates Z: 22 9.529 1.941 0.169 0.352 0.810 0.333 CB 1.328 22 residues pruned to eliminate duplicates Z: 19 9.636 1.912 0.365 0.398 0.667 0.333 CB 1.454 19 residues pruned to eliminate duplicates Z: 15 12.996 1.909 0.375 0.521 0.857 0.500 N 1.512 15 residues pruned to eliminate duplicates Z: 28 7.699 1.820 0.189 0.238 0.667 0.370 N 1.392 36 residues pruned to eliminate duplicates Z: 23 12.310 2.007 0.535 0.367 0.682 0.318 CB 1.440 23 residues pruned to eliminate duplicates Z: 16 7.641 1.979 0.382 0.204 0.800 0.200 CB 1.280 16 residues pruned to eliminate duplicates Z: 19 8.190 1.950 0.276 0.414 0.667 0.611 CB 1.272 19 residues pruned to eliminate duplicates Z: 10 3.667 1.338 0.516 0.255 0.778 0.222 CB 1.026 Z: 10 9.604 1.709 0.618 0.773 0.778 0.556 CB 1.170 Z: 10 16.701 1.821 0.791 0.768 0.889 0.556 N 1.515 10 residues pruned to eliminate duplicates Z: 6 2.843 1.978 0.188 0.470 0.800 0.600 CB 0.697 6 residues pruned to eliminate duplicates Z: 14 13.479 1.982 0.238 0.600 0.923 0.615 CB 1.501 10 residues pruned to eliminate duplicates Z: 11 8.953 1.985 0.334 0.475 0.800 0.300 CB 1.371 11 residues pruned to eliminate duplicates Z: 13 11.007 2.008 0.191 0.515 0.833 0.417 N 1.571 13 residues pruned to eliminate duplicates Z: 12 11.902 2.011 0.125 0.622 1.000 0.636 CB 1.414 12 residues pruned to eliminate duplicates Z: 12 11.682 1.991 0.265 0.592 0.909 0.455 CB 1.410 12 residues pruned to eliminate duplicates Z: 13 10.570 1.967 0.223 0.552 0.917 0.583 CB 1.315 13 residues pruned to eliminate duplicates Z: 8 8.708 1.976 0.676 0.422 0.714 0.429 CB 1.510 8 residues pruned to eliminate duplicates Z: 7 8.528 2.031 0.383 0.369 0.833 0.667 CB 1.710 7 residues pruned to eliminate duplicates Z: 9 4.514 1.656 0.614 0.253 0.875 0.375 CB 0.906 9 residues pruned to eliminate duplicates Z: 7 6.872 1.726 0.776 0.791 0.667 0.167 CB 1.063 7 residues pruned to eliminate duplicates Z: 12 8.017 1.768 0.714 0.426 0.636 0.273 N 1.353 12 residues pruned to eliminate duplicates Z: 10 11.921 1.775 0.826 0.557 0.889 0.333 CB 1.305 12 residues pruned to eliminate duplicates Z: 9 8.107 1.771 0.804 0.573 0.750 0.375 CB 1.114 9 residues pruned to eliminate duplicates Z: 8 4.491 1.789 0.009 0.244 0.857 0.429 N 1.476 5 residues pruned to eliminate duplicates Z: 6 4.846 1.855 0.043 0.335 1.000 0.400 O 1.341 7 residues pruned to eliminate duplicates Z: 11 17.435 1.889 0.534 0.827 1.000 0.700 CB 1.434 12 residues pruned to eliminate duplicates Z: 12 18.693 1.907 0.546 0.845 1.000 0.818 CB 1.422 21 residues pruned to eliminate duplicates Z: 11 14.985 1.871 0.746 0.697 0.800 0.300 CB 1.514 11 residues pruned to eliminate duplicates Z: 10 11.372 1.888 0.761 0.708 0.778 0.444 CB 1.214 10 residues pruned to eliminate duplicates Z: 11 12.232 1.901 0.293 0.745 0.900 0.900 O 1.405 11 residues pruned to eliminate duplicates Z: 10 12.166 1.968 0.385 0.728 0.889 0.444 CB 1.364 10 residues pruned to eliminate duplicates Z: 13 11.874 1.867 0.303 0.682 0.833 0.667 CB 1.430 13 residues pruned to eliminate duplicates Z: 9 8.401 1.920 0.323 0.515 0.750 0.500 CB 1.535 9 residues pruned to eliminate duplicates Z: 12 13.612 1.846 0.598 0.775 0.909 0.364 CB 1.200 22 residues pruned to eliminate duplicates Z: 10 6.758 1.901 0.457 0.437 0.667 0.444 N 1.303 22 residues pruned to eliminate duplicates Z: 12 13.382 1.809 0.556 0.854 1.000 0.818 CB 1.058 11 residues pruned to eliminate duplicates Z: 12 10.486 1.864 0.479 0.767 0.818 0.636 CB 1.106 12 residues pruned to eliminate duplicates Z: 13 9.360 1.810 0.273 0.769 0.833 0.583 CB 1.109 13 residues pruned to eliminate duplicates Z: 8 7.612 1.969 0.121 0.863 0.857 0.714 CB 1.116 8 residues pruned to eliminate duplicates Z: 12 10.803 1.860 0.078 0.867 1.000 0.818 CB 1.188 12 residues pruned to eliminate duplicates Z: 14 12.775 1.845 0.275 0.761 1.000 0.615 CB 1.194 12 residues pruned to eliminate duplicates Z: 11 12.330 2.014 0.173 0.863 1.000 0.800 CB 1.211 11 residues pruned to eliminate duplicates Z: 16 11.172 1.811 0.376 0.644 1.000 0.733 CB 1.012 16 residues pruned to eliminate duplicates Z: 15 10.481 1.801 0.271 0.681 0.929 0.643 CB 1.116 15 residues pruned to eliminate duplicates Z: 9 2.688 1.611 -0.030 0.222 0.875 0.375 CB 0.962 9 residues pruned to eliminate duplicates Z: 11 6.841 1.799 0.417 0.570 0.900 0.400 CB 0.882 11 residues pruned to eliminate duplicates Z: 6 5.340 1.754 -0.023 0.651 1.000 0.800 O 1.211 9 residues pruned to eliminate duplicates Z: 6 4.179 1.738 0.102 0.740 0.800 0.600 O 0.984 Z: 10 6.600 1.799 0.255 0.351 0.889 0.778 N 1.288 12 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 12 B: 13 C: 7 D: 9 E: 7 F: 7 G: 7 H: 9 I: 13 J: 11 K: 13 L: 13 M: 16 N: 7 O: 41 P: 14 Q: 11 R: 12 S: 15 T: 7 CC for partial structure against native data = 12.64 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.424, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.588 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.642 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.652 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.546, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2507 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 623 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 15.117 2.060 0.503 0.840 1.000 0.500 CB 1.488 B: 7 11.619 1.859 0.464 0.881 1.000 1.000 N 1.262 C: 10 11.839 1.812 0.348 0.893 0.889 0.667 CB 1.305 D: 6 8.642 1.972 0.547 0.415 1.000 0.400 O 1.385 E: 7 9.480 2.044 0.390 0.741 0.833 0.667 CB 1.317 F: 12 10.610 1.666 0.402 0.725 0.909 0.636 O 1.229 G: 13 9.259 1.887 0.119 0.613 0.917 0.583 CB 1.241 H: 9 6.452 1.552 0.272 0.714 0.875 0.750 CB 1.088 I: 8 5.922 1.937 0.074 0.690 1.000 0.857 CB 0.904 7 1.860 1.881 0.379 0.542 0.833 0.500 CB 0.337 ? J: 10 12.656 1.738 0.684 0.822 0.889 0.667 O 1.226 K: 8 2.875 1.706 0.462 0.273 0.571 0.286 CB 0.986 L: 12 17.722 1.828 0.684 0.809 1.000 0.818 CB 1.325 20 residues pruned to eliminate duplicates M: 9 4.654 1.719 0.186 0.337 0.750 0.375 N 1.286 N: 6 4.066 1.660 0.138 0.779 0.800 0.600 O 0.941 O: 11 9.574 1.688 0.374 0.773 0.900 0.800 CB 1.139 P: 7 8.437 1.894 0.384 0.467 1.000 0.667 N 1.359 Q: 6 4.561 1.917 0.479 0.793 1.000 0.400 CB 0.556 R: 6 6.668 1.790 0.544 0.448 0.800 0.600 O 1.422 S: 7 2.854 1.664 0.810 0.203 0.500 0.167 CB 1.101 T: 7 4.603 1.656 0.470 0.463 0.667 0.333 N 1.202 U: 6 3.652 1.674 0.583 0.331 0.600 0.400 N 1.236 V: 6 8.961 1.634 0.597 0.770 1.000 0.800 CB 1.209 W: 8 4.458 1.729 0.326 0.518 0.714 0.429 CB 1.011 X: 7 4.101 1.639 0.278 0.288 0.833 0.833 O 1.217 Y: 7 4.994 1.952 0.190 0.538 0.667 0.333 CB 1.268 Z: 6 11.052 1.729 0.749 0.706 1.000 0.800 O 1.356 Z: 10 5.821 1.487 0.438 0.425 0.889 0.444 CB 1.103 Z: 7 3.929 1.490 0.203 0.347 1.000 0.500 N 1.057 Z: 9 4.202 1.775 -0.051 0.734 0.750 0.625 CB 0.954 Z: 6 3.048 1.845 0.063 0.231 0.800 0.600 CB 1.189 Z: 6 2.649 1.786 -0.203 0.513 0.800 0.600 CB 1.027 Z: 8 6.384 1.710 0.539 0.732 0.857 0.857 CB 0.868 Z: 9 3.531 1.517 0.205 0.559 0.875 0.375 CB 0.737 Z: 8 3.192 1.498 0.175 0.247 0.857 0.571 N 1.071 Z: 8 3.027 1.583 -0.103 0.347 0.857 0.571 CB 1.110 Z: 10 4.970 1.807 -0.051 0.577 1.000 0.556 CB 0.896 Z: 9 13.363 1.709 0.792 0.884 0.875 0.875 CB 1.274 6 residues pruned to eliminate duplicates Z: 6 4.259 1.691 0.171 0.793 0.800 0.400 CB 0.930 Z: 6 2.261 1.399 0.413 0.385 0.800 0.600 CB 0.723 Z: 12 3.702 1.742 0.141 0.298 0.636 0.273 CB 1.106 Z: 6 3.759 1.523 0.683 0.357 0.800 0.400 CB 0.956 Z: 12 4.470 1.497 0.421 0.380 0.909 0.636 CB 0.792 Z: 9 6.408 1.752 0.481 0.301 0.875 0.625 CB 1.247 Z: 12 6.485 1.454 0.524 0.592 0.909 0.364 CB 0.889 7 residues pruned to eliminate duplicates Z: 11 5.621 1.643 0.285 0.444 0.700 0.500 CB 1.274 Z: 10 5.746 1.660 0.279 0.486 0.667 0.333 O 1.372 Z: 7 7.509 1.950 0.100 0.824 1.000 0.833 CB 1.079 7 residues pruned to eliminate duplicates Z: 14 4.966 1.620 0.436 0.256 0.615 0.308 CB 1.273 22 residues pruned to eliminate duplicates Z: 9 4.144 1.684 0.162 0.507 0.875 0.500 CB 0.850 Z: 8 6.693 1.663 0.391 0.841 1.000 0.857 CB 0.816 8 residues pruned to eliminate duplicates Z: 8 8.186 1.882 0.341 0.412 0.857 0.714 CB 1.568 Z: 6 4.565 2.006 0.392 0.464 0.800 0.800 CB 0.947 Z: 12 11.824 1.856 0.421 0.841 0.909 0.636 CB 1.109 12 residues pruned to eliminate duplicates Z: 6 9.013 1.888 0.402 0.611 1.000 0.800 CB 1.370 6 residues pruned to eliminate duplicates Z: 9 3.954 1.465 0.349 0.309 0.750 0.250 O 1.165 Z: 6 2.565 2.062 -0.306 0.322 0.800 0.400 CB 1.220 Z: 6 6.853 1.868 0.399 0.661 0.800 0.800 CB 1.263 5 residues pruned to eliminate duplicates Z: 6 8.797 1.716 0.424 0.696 1.000 0.600 O 1.347 6 residues pruned to eliminate duplicates Z: 13 3.588 1.564 0.015 0.248 0.750 0.333 CB 1.163 Z: 8 6.123 1.613 0.516 0.447 0.857 0.429 N 1.166 Z: 10 3.386 1.518 0.088 0.333 0.778 0.333 CB 1.055 Z: 7 4.623 1.639 0.122 0.636 0.833 0.667 CB 1.084 7 residues pruned to eliminate duplicates 6 1.140 1.344 0.889 0.288 0.400 0.400 CB 0.637 ? Z: 10 6.032 1.579 0.355 0.438 1.000 0.444 CB 1.002 Z: 9 9.379 1.659 0.412 0.738 1.000 0.625 CB 1.143 Z: 6 6.024 1.284 0.753 0.799 1.000 1.000 N 0.921 Z: 8 2.198 1.642 0.410 0.380 0.571 0.429 CB 0.714 Z: 9 4.322 1.612 0.621 0.303 0.750 0.375 CB 0.971 Z: 9 3.512 1.417 0.285 0.476 0.625 0.375 N 1.118 Z: 9 3.639 1.806 0.199 0.321 0.625 0.375 CB 1.158 Z: 9 7.739 1.683 0.361 0.771 1.000 0.500 CB 0.940 Z: 11 11.125 1.681 0.545 0.787 0.800 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 8 4.780 1.622 0.677 0.311 0.714 0.429 CB 1.146 Z: 9 5.631 1.730 0.476 0.185 0.875 0.375 O 1.300 Z: 10 3.993 1.407 0.214 0.302 0.889 0.333 CB 1.092 Z: 6 3.133 1.440 0.498 0.380 0.800 0.800 CB 0.922 Z: 9 6.561 1.710 0.065 0.644 0.875 0.750 CB 1.273 21 residues pruned to eliminate duplicates 7 1.785 1.499 0.014 0.083 0.833 0.167 CB 0.987 ? Z: 7 2.145 1.709 0.036 0.290 0.667 0.500 CB 0.939 Z: 6 3.562 1.853 -0.038 0.550 0.800 0.600 CB 1.063 6 residues pruned to eliminate duplicates 6 1.038 1.374 0.522 0.358 0.600 0.400 CB 0.431 ? Z: 11 6.128 1.528 0.407 0.436 0.900 0.400 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 7.009 1.818 0.453 0.738 0.875 0.875 CB 0.866 9 residues pruned to eliminate duplicates Z: 9 8.636 1.624 0.610 0.639 0.875 0.625 O 1.172 Z: 7 2.513 1.686 -0.072 0.124 0.833 0.333 CB 1.262 Z: 6 2.807 1.705 -0.053 0.715 1.000 0.800 CB 0.640 6 residues pruned to eliminate duplicates Z: 8 2.484 1.457 0.162 0.583 0.714 0.429 CB 0.717 Z: 10 11.096 1.916 0.533 0.785 0.778 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 7 3.762 1.516 0.336 0.391 0.667 0.500 N 1.277 Z: 16 6.994 1.649 0.314 0.501 0.800 0.467 CB 1.041 16 residues pruned to eliminate duplicates Z: 10 3.820 1.428 0.292 0.325 0.778 0.444 O 1.075 Z: 7 3.496 1.623 0.436 0.378 0.667 0.667 N 1.047 Z: 6 3.807 1.651 0.343 0.262 0.800 0.600 N 1.260 6 1.618 1.732 0.347 0.150 0.400 0.200 N 1.193 ? Z: 10 5.248 1.453 0.510 0.367 0.889 0.444 CB 1.035 Z: 9 6.299 1.590 0.411 0.342 1.000 0.500 CB 1.179 Z: 14 9.073 1.806 0.305 0.466 0.923 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 11 2.780 1.492 0.126 0.287 0.700 0.300 CB 0.950 Z: 6 2.073 1.379 0.795 0.374 0.600 0.400 CB 0.714 Z: 10 5.357 1.579 0.358 0.372 0.778 0.444 CB 1.227 10 residues pruned to eliminate duplicates Z: 6 4.365 1.626 0.154 0.433 0.800 0.600 O 1.393 Z: 6 5.081 1.577 0.311 0.341 1.000 0.600 N 1.306 Z: 15 7.620 1.855 0.412 0.283 0.786 0.500 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 10.585 1.539 0.809 0.818 1.000 0.857 N 1.090 Z: 12 7.608 1.488 0.522 0.747 0.909 0.636 CB 0.893 Z: 6 5.016 1.657 0.424 0.523 0.800 0.400 CB 1.162 Z: 6 3.384 1.643 0.455 0.582 0.600 0.400 CB 0.975 Z: 9 2.191 1.679 -0.152 0.288 0.750 0.375 CB 0.921 Z: 6 5.007 1.444 0.348 0.744 1.000 0.200 N 0.924 Z: 9 11.296 1.797 0.714 0.654 1.000 0.625 CB 1.123 9 residues pruned to eliminate duplicates Z: 7 3.560 1.575 0.340 0.280 0.667 0.500 O 1.325 6 residues pruned to eliminate duplicates Z: 9 5.156 1.585 0.292 0.432 0.875 0.500 CB 1.092 Z: 6 2.580 1.144 0.218 0.414 1.000 0.800 O 0.905 Z: 10 12.146 1.868 0.147 0.869 1.000 1.000 CB 1.380 Z: 6 3.584 1.472 0.524 0.356 0.800 0.400 CB 1.044 Z: 6 3.133 1.393 0.173 0.427 0.800 0.600 CB 1.156 Z: 9 10.174 1.818 0.362 0.802 1.000 0.875 O 1.116 Z: 7 3.587 1.601 0.308 0.364 0.833 0.500 CB 0.972 Z: 11 3.034 1.626 0.234 0.313 0.600 0.300 CB 0.981 Z: 11 4.498 1.509 0.661 0.198 0.700 0.200 CB 1.161 11 residues pruned to eliminate duplicates Z: 9 6.577 1.608 0.747 0.452 0.750 0.625 N 1.159 Z: 8 3.036 1.375 0.326 0.578 0.714 0.571 CB 0.818 Z: 6 2.040 1.460 0.143 0.832 1.000 1.000 CB 0.410 Z: 6 5.330 1.926 0.055 0.247 1.000 0.400 N 1.570 6 residues pruned to eliminate duplicates Z: 6 2.352 1.656 0.058 0.229 0.800 0.600 CB 1.030 Z: 9 4.432 1.330 0.672 0.727 0.875 0.500 CB 0.656 Z: 7 3.994 1.588 0.172 0.239 1.000 0.500 O 1.185 Z: 7 2.731 1.510 0.437 0.631 0.667 0.500 CB 0.682 Z: 8 2.628 1.343 0.935 0.212 0.857 0.429 O 0.627 Z: 16 4.481 1.406 0.560 0.264 0.667 0.333 N 1.036 16 residues pruned to eliminate duplicates Z: 6 2.071 1.474 -0.089 0.516 0.600 0.400 CB 1.131 Z: 6 2.324 1.344 -0.056 0.736 1.000 0.800 O 0.663 Z: 7 3.461 1.244 1.034 0.662 0.667 0.500 N 0.721 Z: 9 3.375 1.673 0.647 0.167 0.500 0.250 CB 1.299 Z: 7 8.132 1.533 0.518 0.835 1.000 1.000 CB 1.069 Z: 8 2.901 1.564 -0.083 0.313 0.857 0.571 CB 1.097 Z: 8 6.548 1.615 0.225 0.854 0.857 0.857 CB 1.078 8 residues pruned to eliminate duplicates 7 1.514 1.413 0.412 0.172 0.500 0.333 CB 0.922 ? Z: 8 5.949 1.950 0.088 0.792 0.714 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 14 8.365 1.646 0.230 0.540 0.846 0.231 N 1.302 Z: 7 3.611 1.290 0.360 0.726 0.667 0.500 N 1.028 6 residues pruned to eliminate duplicates Z: 6 5.566 1.760 0.284 0.296 1.000 1.000 CB 1.384 Z: 7 4.276 1.154 0.931 0.540 0.833 0.333 N 0.904 Z: 11 4.964 1.490 0.443 0.326 0.700 0.200 O 1.262 Z: 6 3.776 1.610 0.485 0.396 0.600 0.400 N 1.313 Z: 7 2.807 1.242 0.767 0.365 0.667 0.500 N 0.905 7 1.808 1.454 0.790 0.238 0.500 0.167 CB 0.768 ? Z: 7 3.984 1.489 0.789 0.237 0.833 0.333 CB 0.995 7 1.829 1.809 0.077 0.083 0.500 0.167 CB 1.315 ? Z: 7 3.723 1.966 0.113 0.612 0.667 0.667 CB 0.937 Z: 7 2.731 1.381 0.307 0.383 0.667 0.500 CB 1.049 Z: 10 4.238 1.803 0.084 0.421 0.667 0.333 CB 1.177 Z: 6 3.174 1.200 0.861 0.512 1.000 0.600 N 0.628 Z: 7 3.833 1.539 0.354 0.357 0.833 0.333 CB 1.052 Z: 9 3.414 1.624 -0.073 0.453 0.750 0.250 CB 1.121 Z: 9 2.836 1.603 0.552 0.182 0.500 0.250 O 1.181 Z: 7 2.431 1.410 0.235 0.269 0.833 0.500 CB 0.889 Z: 8 2.206 1.120 0.978 0.201 0.714 0.571 CB 0.752 Z: 7 3.664 1.218 0.746 0.442 0.833 0.667 N 0.896 Z: 7 4.672 1.873 -0.052 0.522 1.000 0.333 CB 1.051 7 residues pruned to eliminate duplicates Z: 11 7.636 1.622 0.661 0.779 0.800 0.700 CB 0.876 12 residues pruned to eliminate duplicates Z: 7 3.514 1.280 0.481 0.322 1.000 0.167 N 0.921 Z: 8 4.241 1.595 0.274 0.383 0.857 0.714 CB 1.043 7 residues pruned to eliminate duplicates Z: 7 2.312 1.303 0.660 0.247 0.667 0.333 N 0.877 6 1.672 1.153 0.334 0.420 0.800 0.200 CB 0.661 ? Z: 10 2.063 1.358 0.483 0.159 0.556 0.333 CB 0.933 Z: 7 3.115 1.591 0.096 0.325 0.833 0.333 CB 1.061 Z: 6 3.479 1.480 0.262 0.625 0.800 0.800 CB 0.926 Z: 10 12.785 1.897 0.341 0.727 0.889 0.667 O 1.536 9 residues pruned to eliminate duplicates Z: 7 2.553 1.330 0.236 0.506 0.833 0.667 O 0.757 12 residues pruned to eliminate duplicates Z: 7 3.430 1.751 0.094 0.358 0.667 0.333 N 1.279 7 residues pruned to eliminate duplicates Z: 7 3.810 1.591 0.104 0.513 1.000 1.000 N 0.874 7 1.443 1.163 0.142 0.278 0.833 0.667 CB 0.684 ? Using tripeptides from previous cycle as seeds Z: 10 5.072 1.715 0.100 0.719 0.778 0.667 CB 0.945 10 residues pruned to eliminate duplicates Z: 10 7.396 1.784 0.379 0.631 0.889 0.778 CB 0.996 11 residues pruned to eliminate duplicates Z: 7 5.183 1.865 -0.047 0.687 0.833 0.667 CB 1.204 7 residues pruned to eliminate duplicates Z: 8 6.705 1.883 0.044 0.544 1.000 0.714 N 1.235 8 residues pruned to eliminate duplicates Z: 7 3.479 1.689 -0.006 0.589 0.833 0.500 CB 0.932 7 residues pruned to eliminate duplicates Z: 9 10.035 1.838 0.296 0.817 0.875 0.625 CB 1.293 7 residues pruned to eliminate duplicates Z: 10 9.933 1.772 0.372 0.842 0.889 0.667 CB 1.143 12 residues pruned to eliminate duplicates Z: 9 10.189 1.780 0.478 0.851 0.875 0.750 CB 1.158 9 residues pruned to eliminate duplicates Z: 6 6.662 1.682 0.846 0.867 1.000 0.800 CB 0.702 6 residues pruned to eliminate duplicates Z: 10 7.858 1.602 0.621 0.565 0.778 0.556 N 1.217 7 residues pruned to eliminate duplicates Z: 6 2.883 1.556 0.443 0.499 0.600 0.400 CB 0.958 Z: 6 3.173 1.513 -0.053 0.603 0.800 0.000 O 1.123 Z: 7 3.875 1.894 0.634 0.392 0.500 0.333 CB 1.146 Z: 7 6.952 1.387 0.793 0.736 0.833 0.667 CB 1.108 7 residues pruned to eliminate duplicates Z: 7 5.688 1.337 0.712 0.661 0.833 0.333 CB 1.049 7 residues pruned to eliminate duplicates Z: 7 3.955 1.470 0.574 0.397 0.667 0.667 CA 1.167 6 residues pruned to eliminate duplicates Z: 6 6.613 1.358 0.964 0.822 0.800 0.800 O 1.048 8 residues pruned to eliminate duplicates Z: 7 4.086 1.399 0.356 0.654 0.667 0.667 O 1.143 Z: 7 6.253 1.787 0.480 0.545 0.833 0.500 CB 1.109 Z: 8 12.162 2.124 0.268 0.795 0.857 0.714 O 1.538 6 residues pruned to eliminate duplicates Z: 10 11.226 1.883 0.436 0.574 0.778 0.556 CB 1.657 10 residues pruned to eliminate duplicates Z: 15 6.605 1.760 0.261 0.325 0.714 0.286 N 1.349 15 residues pruned to eliminate duplicates Z: 9 11.479 1.952 0.915 0.650 0.750 0.375 N 1.258 9 residues pruned to eliminate duplicates Z: 9 12.114 2.009 0.621 0.620 0.875 0.625 N 1.342 9 residues pruned to eliminate duplicates Z: 10 11.051 1.857 0.806 0.531 0.889 0.556 N 1.198 10 residues pruned to eliminate duplicates Z: 7 16.573 2.153 0.787 0.837 1.000 0.833 N 1.315 7 residues pruned to eliminate duplicates Z: 6 4.344 1.607 0.201 0.349 1.000 0.400 N 1.185 6 residues pruned to eliminate duplicates Z: 6 2.219 1.321 0.456 0.401 0.800 0.800 N 0.716 Z: 12 6.933 1.693 0.185 0.444 0.909 0.545 N 1.215 17 residues pruned to eliminate duplicates Z: 6 4.903 1.544 0.470 0.475 0.800 0.400 N 1.239 2 residues pruned to eliminate duplicates Z: 8 9.150 1.787 0.655 0.801 1.000 0.571 CB 0.899 8 residues pruned to eliminate duplicates Z: 11 7.316 1.565 0.652 0.865 0.800 0.800 CB 0.820 11 residues pruned to eliminate duplicates Z: 8 8.381 1.788 0.780 0.783 0.857 0.714 CB 0.905 8 residues pruned to eliminate duplicates Z: 10 7.975 1.699 0.815 0.674 0.778 0.778 CB 0.944 10 residues pruned to eliminate duplicates Z: 10 10.462 1.738 0.754 0.762 1.000 0.556 CB 0.907 9 residues pruned to eliminate duplicates Z: 12 9.988 1.599 0.698 0.817 1.000 0.727 CB 0.842 12 residues pruned to eliminate duplicates Z: 9 3.652 1.617 0.728 0.187 0.625 0.250 CB 1.076 9 residues pruned to eliminate duplicates Z: 9 3.874 1.499 0.881 0.397 0.625 0.500 N 0.866 8 residues pruned to eliminate duplicates Z: 7 8.556 1.333 0.801 0.858 1.000 0.667 N 1.072 7 residues pruned to eliminate duplicates Z: 8 4.616 1.812 0.277 0.632 0.571 0.143 N 1.165 8 residues pruned to eliminate duplicates Z: 9 15.833 2.092 0.457 0.757 0.875 0.500 N 1.670 Z: 9 11.133 1.838 0.319 0.758 0.875 0.625 O 1.475 20 residues pruned to eliminate duplicates Z: 9 7.852 1.698 0.562 0.592 0.750 0.375 N 1.278 9 residues pruned to eliminate duplicates Z: 14 8.203 1.763 0.395 0.410 0.846 0.462 N 1.201 14 residues pruned to eliminate duplicates Z: 17 9.329 1.679 0.167 0.666 0.938 0.188 N 1.089 17 residues pruned to eliminate duplicates Z: 10 7.097 1.910 0.429 0.470 0.778 0.222 N 1.149 Z: 10 5.939 2.002 0.519 0.514 0.778 0.222 N 0.826 10 residues pruned to eliminate duplicates Z: 8 4.412 1.821 -0.062 0.233 1.000 0.571 CB 1.333 8 residues pruned to eliminate duplicates Z: 13 8.652 1.823 0.372 0.308 0.833 0.583 CB 1.483 31 residues pruned to eliminate duplicates Z: 11 11.813 1.769 0.346 0.654 1.000 0.600 CB 1.360 21 residues pruned to eliminate duplicates Z: 6 2.433 1.638 0.535 0.180 0.600 0.200 N 1.060 Z: 16 13.612 1.802 0.755 0.614 0.733 0.600 CB 1.360 22 residues pruned to eliminate duplicates Z: 12 17.874 2.034 0.334 0.709 1.000 0.636 CB 1.642 14 residues pruned to eliminate duplicates Z: 12 16.342 1.941 0.608 0.806 0.909 0.636 CB 1.330 12 residues pruned to eliminate duplicates Z: 12 19.760 2.001 0.553 0.810 1.000 0.636 CB 1.464 12 residues pruned to eliminate duplicates Z: 12 18.461 1.971 0.480 0.801 1.000 0.636 CB 1.467 12 residues pruned to eliminate duplicates Z: 10 10.103 2.033 0.332 0.661 0.778 0.444 CB 1.378 10 residues pruned to eliminate duplicates Z: 14 18.650 2.033 0.460 0.564 1.000 0.462 CB 1.638 13 residues pruned to eliminate duplicates Z: 14 13.768 1.772 0.600 0.804 0.923 0.692 CB 1.119 14 residues pruned to eliminate duplicates Z: 14 11.626 1.938 0.371 0.553 0.923 0.769 CB 1.249 14 residues pruned to eliminate duplicates Z: 9 11.991 1.884 0.496 0.772 0.875 0.750 N 1.352 9 residues pruned to eliminate duplicates Z: 10 3.675 1.878 0.205 0.341 0.556 0.333 CB 1.159 Z: 14 6.264 1.846 0.203 0.331 0.769 0.615 CB 1.225 10 residues pruned to eliminate duplicates Z: 12 3.715 1.865 0.569 0.127 0.455 0.182 CB 1.343 10 residues pruned to eliminate duplicates Z: 8 2.490 1.646 -0.188 0.413 0.857 0.143 CB 0.900 8 residues pruned to eliminate duplicates Z: 20 5.603 1.516 0.457 0.269 0.842 0.316 CB 0.899 21 residues pruned to eliminate duplicates Z: 10 4.233 1.677 0.477 0.274 0.667 0.444 CB 1.103 10 residues pruned to eliminate duplicates Z: 13 4.920 1.832 0.242 0.297 0.667 0.333 CB 1.174 13 residues pruned to eliminate duplicates Z: 11 9.282 1.781 0.536 0.525 0.800 0.500 O 1.309 24 residues pruned to eliminate duplicates Z: 9 5.903 1.642 0.312 0.817 0.875 0.625 O 0.840 9 residues pruned to eliminate duplicates Z: 8 6.140 1.438 0.837 0.817 0.857 0.571 O 0.778 8 residues pruned to eliminate duplicates Z: 12 6.248 1.594 0.670 0.417 0.818 0.273 CB 0.943 12 residues pruned to eliminate duplicates Z: 15 7.355 1.635 0.479 0.485 0.714 0.429 CB 1.155 20 residues pruned to eliminate duplicates Z: 16 8.732 1.590 0.422 0.702 0.867 0.533 CB 0.957 16 residues pruned to eliminate duplicates Z: 6 10.610 1.771 1.058 0.541 1.000 0.400 CB 1.250 6 residues pruned to eliminate duplicates Z: 6 7.687 1.713 0.547 0.734 1.000 0.600 O 1.051 6 residues pruned to eliminate duplicates Z: 7 3.694 1.734 0.072 0.317 0.833 0.500 O 1.191 Z: 14 4.010 1.551 0.370 0.302 0.615 0.308 N 1.060 7 residues pruned to eliminate duplicates Z: 9 5.466 1.552 0.396 0.486 0.875 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 7 4.636 1.757 0.227 0.206 1.000 0.667 N 1.243 6 residues pruned to eliminate duplicates Z: 15 10.169 1.733 0.367 0.607 0.786 0.214 CB 1.319 7 residues pruned to eliminate duplicates Z: 6 5.585 2.290 -0.002 0.596 0.800 0.600 CB 1.247 6 residues pruned to eliminate duplicates Z: 24 9.513 1.751 0.238 0.315 0.913 0.391 CB 1.230 13 residues pruned to eliminate duplicates Z: 9 12.563 1.913 0.544 0.783 0.875 0.250 CB 1.339 9 residues pruned to eliminate duplicates Z: 15 8.275 1.994 0.143 0.427 0.714 0.286 CB 1.466 15 residues pruned to eliminate duplicates Z: 18 9.094 1.863 0.207 0.423 0.765 0.471 CB 1.390 17 residues pruned to eliminate duplicates Z: 8 9.907 2.059 0.226 0.715 0.857 0.429 CB 1.424 8 residues pruned to eliminate duplicates Z: 18 9.071 1.964 0.370 0.403 0.765 0.294 CB 1.184 18 residues pruned to eliminate duplicates Z: 12 8.026 2.063 0.381 0.513 0.727 0.545 CB 1.153 12 residues pruned to eliminate duplicates Z: 11 9.145 2.069 0.487 0.494 0.900 0.500 CB 1.051 17 residues pruned to eliminate duplicates Z: 7 8.154 1.809 0.503 0.784 0.833 0.500 N 1.144 5 residues pruned to eliminate duplicates Z: 6 8.528 2.019 0.055 0.657 1.000 0.400 N 1.549 7 residues pruned to eliminate duplicates Z: 9 7.118 1.737 0.466 0.403 0.875 0.375 CB 1.250 5 residues pruned to eliminate duplicates Z: 9 3.615 1.500 0.499 0.311 0.625 0.125 CB 1.122 9 residues pruned to eliminate duplicates Z: 15 6.131 1.900 0.062 0.330 0.714 0.357 CB 1.369 15 residues pruned to eliminate duplicates Z: 7 3.439 1.951 -0.134 0.256 0.833 0.167 CB 1.319 7 residues pruned to eliminate duplicates Z: 14 7.974 1.889 0.299 0.242 0.846 0.462 CB 1.436 21 residues pruned to eliminate duplicates Z: 10 7.937 1.626 0.580 0.406 0.889 0.444 O 1.279 10 residues pruned to eliminate duplicates Z: 11 3.591 1.737 -0.054 0.336 0.700 0.100 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 4.869 1.919 0.195 0.316 0.700 0.300 CB 1.175 11 residues pruned to eliminate duplicates Z: 6 10.277 2.116 0.424 0.487 1.000 0.600 CB 1.545 Z: 13 6.713 1.727 0.626 0.349 0.750 0.500 CB 1.084 13 residues pruned to eliminate duplicates Z: 15 13.748 1.804 0.339 0.606 0.929 0.643 O 1.480 13 residues pruned to eliminate duplicates Z: 10 10.255 1.768 0.626 0.749 0.778 0.667 N 1.224 10 residues pruned to eliminate duplicates Z: 11 18.699 1.846 0.716 0.843 0.900 0.800 O 1.545 11 residues pruned to eliminate duplicates Z: 14 12.418 1.616 0.640 0.651 0.923 0.462 O 1.224 13 residues pruned to eliminate duplicates Z: 6 3.529 1.502 0.600 0.367 0.800 0.200 N 0.948 6 residues pruned to eliminate duplicates Z: 9 6.336 1.598 0.554 0.299 0.875 0.250 N 1.289 8 residues pruned to eliminate duplicates Z: 7 6.993 1.818 0.437 0.666 1.000 0.833 CB 0.937 7 residues pruned to eliminate duplicates Z: 14 8.214 1.752 0.287 0.481 0.846 0.462 CB 1.217 9 residues pruned to eliminate duplicates Z: 9 9.108 1.560 0.464 0.768 1.000 0.500 O 1.112 9 residues pruned to eliminate duplicates Z: 13 10.042 1.842 0.237 0.546 1.000 0.667 CB 1.216 14 residues pruned to eliminate duplicates Z: 10 6.421 1.531 0.566 0.602 0.778 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 11 9.643 1.872 0.216 0.615 0.900 0.600 CB 1.335 11 residues pruned to eliminate duplicates Z: 9 11.675 1.560 0.630 0.778 1.000 0.625 O 1.270 10 residues pruned to eliminate duplicates Z: 6 5.345 1.702 0.175 0.600 0.800 0.600 O 1.359 6 residues pruned to eliminate duplicates Z: 14 9.467 1.829 0.210 0.524 0.923 0.615 CB 1.256 14 residues pruned to eliminate duplicates Z: 7 5.112 1.637 0.380 0.367 1.000 0.167 CB 1.066 7 residues pruned to eliminate duplicates Z: 6 4.330 1.867 0.153 0.393 0.800 0.200 CB 1.259 5 residues pruned to eliminate duplicates Z: 7 5.908 1.463 0.987 0.826 0.833 0.333 CB 0.750 Z: 7 12.189 1.600 0.829 0.759 1.000 0.500 N 1.351 7 residues pruned to eliminate duplicates Z: 7 6.577 1.661 0.827 0.587 0.667 0.333 CB 1.221 6 residues pruned to eliminate duplicates Z: 7 6.079 1.419 0.447 0.504 1.000 0.500 O 1.203 6 residues pruned to eliminate duplicates Z: 6 6.461 2.130 0.199 0.136 1.000 0.600 O 1.778 4 residues pruned to eliminate duplicates Z: 7 7.748 1.887 0.438 0.503 0.833 0.333 O 1.396 7 residues pruned to eliminate duplicates Z: 12 13.073 1.871 0.342 0.773 0.909 0.818 CB 1.357 12 residues pruned to eliminate duplicates Z: 13 15.917 1.686 0.591 0.819 1.000 0.833 O 1.299 12 residues pruned to eliminate duplicates Z: 12 14.523 1.855 0.656 0.763 0.818 0.545 CB 1.379 12 residues pruned to eliminate duplicates Z: 11 13.545 1.894 0.534 0.757 0.800 0.500 O 1.467 11 residues pruned to eliminate duplicates Z: 12 12.609 1.882 0.515 0.661 0.818 0.636 CB 1.403 12 residues pruned to eliminate duplicates Z: 11 9.111 1.812 0.385 0.667 0.700 0.500 CB 1.406 11 residues pruned to eliminate duplicates Z: 9 13.222 1.804 0.498 0.791 1.000 0.750 N 1.339 9 residues pruned to eliminate duplicates Z: 14 9.696 1.795 0.424 0.578 0.846 0.462 N 1.154 14 residues pruned to eliminate duplicates Z: 12 9.995 1.814 0.465 0.656 0.818 0.455 CB 1.199 12 residues pruned to eliminate duplicates Z: 8 5.612 1.811 0.719 0.772 0.714 0.429 CB 0.750 Z: 7 11.247 1.823 0.492 0.886 1.000 1.000 CB 1.217 8 residues pruned to eliminate duplicates Z: 12 8.835 1.741 0.143 0.790 1.000 0.909 CB 1.038 7 residues pruned to eliminate duplicates Z: 13 7.829 1.736 0.209 0.771 0.917 0.833 CB 0.925 20 residues pruned to eliminate duplicates Z: 9 7.897 1.882 0.184 0.806 0.875 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 10 8.090 1.843 0.033 0.793 1.000 0.444 CB 1.096 10 residues pruned to eliminate duplicates Z: 12 9.488 1.805 0.092 0.839 1.000 0.727 CB 1.084 12 residues pruned to eliminate duplicates Z: 13 9.174 1.729 0.166 0.828 1.000 0.833 CB 0.990 13 residues pruned to eliminate duplicates Z: 9 5.141 1.682 0.012 0.738 1.000 0.750 CB 0.863 9 residues pruned to eliminate duplicates Z: 15 9.047 1.709 0.271 0.776 0.929 0.714 CB 0.940 13 residues pruned to eliminate duplicates Z: 13 9.325 1.733 0.198 0.809 1.000 0.583 CB 0.991 13 residues pruned to eliminate duplicates Z: 7 4.925 1.693 0.048 0.583 1.000 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 6 3.967 1.378 0.370 0.520 0.800 0.600 CB 1.152 Z: 6 2.942 1.341 0.470 0.582 0.600 0.600 N 1.028 6 residues pruned to eliminate duplicates 263 residues left after pruning, divided into chains as follows: A: 9 B: 14 C: 6 D: 11 E: 7 F: 7 G: 13 H: 6 I: 7 J: 9 K: 16 L: 13 M: 12 N: 14 O: 14 P: 6 Q: 25 R: 7 S: 13 T: 11 U: 13 V: 15 W: 6 X: 9 CC for partial structure against native data = 12.67 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.425, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.587 for dens.mod. cycle 2 = 0.300, Contrast = 0.532, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.538, Connect. = 0.641 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.650 for dens.mod. cycle 5 = 0.300, Contrast = 0.545, Connect. = 0.656 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2504 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 616 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 7.394 1.676 0.506 0.769 0.917 0.667 CB 0.727 B: 10 7.024 1.893 0.381 0.687 0.667 0.556 CB 1.132 C: 6 7.182 2.008 0.368 0.499 0.800 0.600 CB 1.462 D: 6 7.673 1.480 0.393 0.797 1.000 0.600 O 1.284 E: 6 2.755 1.824 0.007 0.318 0.800 0.400 CB 1.025 F: 8 5.226 1.493 0.487 0.709 0.857 0.571 CB 0.859 G: 12 8.170 1.805 0.239 0.805 0.909 0.636 CB 0.929 10 residues pruned to eliminate duplicates H: 8 8.327 1.680 0.238 0.829 1.000 0.857 CB 1.139 I: 7 6.037 1.817 0.251 0.715 0.833 0.333 CB 1.071 7 residues pruned to eliminate duplicates J: 7 6.232 1.849 0.755 0.465 0.667 0.667 CB 1.219 K: 8 6.332 1.657 0.678 0.634 0.714 0.429 CB 1.062 L: 7 5.278 1.783 0.172 0.829 1.000 0.833 CB 0.776 7 residues pruned to eliminate duplicates M: 6 4.727 1.644 0.632 0.748 1.000 0.600 CB 0.631 N: 7 4.594 2.030 -0.005 0.590 0.833 0.500 CB 1.023 5 residues pruned to eliminate duplicates O: 11 10.477 1.739 0.444 0.867 1.000 1.000 CB 0.965 6 residues pruned to eliminate duplicates P: 9 9.582 1.783 0.497 0.686 0.875 0.625 CB 1.223 Q: 15 5.570 1.657 0.254 0.225 0.857 0.357 CB 1.152 R: 7 7.968 1.506 0.293 0.784 1.000 0.833 O 1.302 S: 11 8.693 1.774 0.236 0.824 1.000 0.600 CB 0.947 12 residues pruned to eliminate duplicates T: 6 4.892 1.850 0.511 0.523 0.600 0.600 CB 1.276 U: 7 8.302 1.477 0.811 0.796 0.833 0.667 N 1.173 7 residues pruned to eliminate duplicates V: 9 3.971 1.642 0.705 0.139 0.750 0.375 CB 1.047 W: 10 7.221 1.820 0.090 0.855 0.889 0.778 CB 1.007 X: 6 4.228 1.819 0.334 0.307 0.800 0.600 CB 1.207 Y: 7 2.634 1.435 -0.032 0.446 0.833 0.333 CB 0.981 6 1.421 1.632 -0.111 0.326 0.600 0.400 CB 0.884 ? Z: 12 13.059 1.821 0.744 0.740 0.818 0.455 CB 1.222 11 residues pruned to eliminate duplicates Z: 10 8.466 1.732 0.510 0.823 0.667 0.556 N 1.224 10 residues pruned to eliminate duplicates Z: 7 2.789 1.790 0.170 0.298 0.833 0.333 CB 0.818 Z: 7 2.573 1.549 0.603 0.243 0.667 0.500 CB 0.854 Z: 7 4.256 1.705 0.365 0.365 0.667 0.333 CB 1.294 7 0.757 1.573 0.142 0.524 0.833 0.667 CB 0.202 ? Z: 9 3.729 1.827 -0.084 0.319 0.750 0.375 O 1.283 14 residues pruned to eliminate duplicates 6 1.009 1.285 0.581 0.295 0.800 0.800 CB 0.349 ? Z: 7 7.111 1.634 0.470 0.636 0.833 0.500 CB 1.276 Z: 7 6.843 2.023 -0.365 0.863 1.000 1.000 O 1.595 7 residues pruned to eliminate duplicates Z: 6 2.362 1.371 -0.135 0.857 0.800 0.800 CB 0.820 Z: 6 5.292 1.590 0.464 0.540 1.000 0.600 CB 0.977 Z: 12 6.297 1.723 0.112 0.387 0.818 0.545 CB 1.365 Z: 8 3.845 1.515 0.199 0.346 0.857 0.429 CB 1.103 Z: 7 8.359 1.893 0.314 0.550 0.833 0.833 CB 1.568 Z: 11 5.903 1.669 0.297 0.373 0.900 0.400 CB 1.097 Z: 14 2.773 1.510 0.286 0.257 0.692 0.615 CB 0.755 Z: 6 8.598 1.932 0.503 0.563 0.800 0.600 N 1.557 Z: 8 4.601 1.516 0.710 0.388 0.714 0.571 CB 1.058 Z: 6 9.007 1.495 1.013 0.833 1.000 0.600 O 1.004 6 residues pruned to eliminate duplicates Z: 12 4.661 1.651 0.367 0.648 0.636 0.455 CB 0.852 12 residues pruned to eliminate duplicates Z: 11 6.817 1.569 0.317 0.758 1.000 0.700 CB 0.829 Z: 6 4.120 1.755 0.224 0.368 0.800 0.600 N 1.236 Z: 7 4.551 1.645 0.428 0.274 0.833 0.500 CB 1.227 Z: 7 2.710 1.610 -0.184 0.560 1.000 0.333 CB 0.795 6 residues pruned to eliminate duplicates Z: 6 12.057 2.020 0.790 0.604 0.800 0.600 N 1.689 6 residues pruned to eliminate duplicates Z: 11 9.717 1.733 0.559 0.726 0.800 0.500 CB 1.160 11 residues pruned to eliminate duplicates Z: 7 2.177 1.419 0.459 0.484 0.833 0.500 CB 0.523 Z: 6 4.408 1.522 0.090 0.861 1.000 1.000 CB 0.872 7 1.741 1.456 0.399 0.356 0.500 0.500 CB 0.814 ? Z: 8 5.547 1.605 0.302 0.424 0.857 0.571 O 1.267 Z: 6 7.485 1.963 0.300 0.777 1.000 0.800 CB 1.028 Z: 7 4.768 1.613 0.743 0.403 0.667 0.500 O 1.150 Z: 10 2.879 1.829 0.200 0.169 0.444 0.222 CB 1.472 6 1.722 1.158 0.539 0.300 0.600 0.600 O 0.900 ? Z: 8 6.086 1.289 0.838 0.668 0.857 0.714 N 0.970 Z: 6 8.094 1.966 0.295 0.660 1.000 1.000 CB 1.226 Z: 9 4.266 1.580 0.042 0.485 0.875 0.375 CB 1.063 9 residues pruned to eliminate duplicates Z: 10 3.020 1.505 0.299 0.217 0.667 0.333 N 1.077 6 1.737 1.449 -0.267 0.546 0.800 0.600 CB 0.874 ? Z: 11 5.720 1.607 0.426 0.324 0.900 0.500 CB 1.065 9 residues pruned to eliminate duplicates Z: 6 5.971 1.518 0.864 0.617 0.800 0.400 O 1.056 Z: 8 5.598 1.685 0.226 0.762 0.714 0.571 CB 1.136 8 residues pruned to eliminate duplicates Z: 7 2.569 1.473 0.381 0.513 0.833 0.833 CB 0.611 Z: 8 3.209 1.364 0.216 0.292 1.000 0.571 CB 0.924 Z: 7 3.865 1.401 0.484 0.440 1.000 0.500 O 0.807 Z: 6 2.711 1.646 0.395 0.487 0.600 0.400 CB 0.892 Z: 6 6.678 1.583 0.155 0.811 1.000 0.400 O 1.246 Z: 6 9.778 1.555 0.655 0.817 1.000 0.400 N 1.291 6 residues pruned to eliminate duplicates Z: 8 5.690 1.473 0.311 0.476 1.000 0.571 CB 1.142 Z: 7 2.703 1.454 0.449 0.467 0.667 0.333 N 0.813 Z: 8 6.722 1.454 0.213 0.766 1.000 0.714 CB 1.138 Z: 6 3.694 1.553 0.106 0.609 0.800 0.800 CB 1.084 Z: 6 6.525 1.688 0.416 0.699 1.000 0.800 O 1.018 6 residues pruned to eliminate duplicates Z: 8 6.911 1.638 0.760 0.782 0.857 0.571 CB 0.824 Z: 8 2.013 1.404 -0.005 0.423 0.857 0.429 CB 0.689 Z: 13 7.265 1.630 0.134 0.488 0.917 0.333 N 1.252 Z: 13 5.547 1.591 0.186 0.754 0.750 0.583 CB 0.902 Z: 7 3.824 1.782 0.075 0.338 0.833 0.333 CB 1.168 Z: 8 3.876 1.671 0.336 0.714 0.714 0.571 CB 0.757 8 residues pruned to eliminate duplicates Z: 10 6.891 1.706 0.240 0.693 0.889 0.556 CB 1.024 10 residues pruned to eliminate duplicates Z: 6 5.055 1.720 0.058 0.605 1.000 0.800 CB 1.125 6 residues pruned to eliminate duplicates Z: 7 5.172 1.199 1.248 0.839 1.000 0.500 N 0.585 Z: 6 2.038 1.561 0.107 0.255 0.600 0.400 O 1.163 Z: 11 13.549 1.833 0.328 0.849 0.900 0.600 N 1.450 Z: 8 2.294 1.434 0.546 0.306 0.714 0.286 CB 0.679 Z: 6 4.564 1.472 0.170 0.417 1.000 0.400 CB 1.293 Z: 7 5.508 1.687 0.407 0.548 0.833 0.500 CB 1.085 14 residues pruned to eliminate duplicates Z: 7 4.406 1.543 0.316 0.409 0.833 0.333 O 1.170 Z: 11 5.762 1.576 0.340 0.781 0.700 0.600 CB 0.963 11 residues pruned to eliminate duplicates Z: 6 3.480 1.471 0.571 0.691 0.800 0.600 CB 0.707 Z: 6 4.169 1.462 0.294 0.421 0.800 0.400 N 1.337 Z: 6 2.104 1.496 0.460 0.140 0.600 0.200 N 1.123 Z: 8 2.183 1.446 0.420 0.459 0.714 0.429 CB 0.586 8 residues pruned to eliminate duplicates Z: 8 3.583 1.702 -0.081 0.407 0.714 0.429 CB 1.338 Z: 11 11.735 1.866 0.751 0.520 0.800 0.500 CB 1.392 12 residues pruned to eliminate duplicates Z: 7 3.641 1.497 0.290 0.324 0.833 0.500 CB 1.121 Z: 7 2.347 1.259 0.251 0.365 1.000 0.500 N 0.703 Z: 11 6.921 1.506 0.379 0.716 0.800 0.400 O 1.084 Z: 6 7.177 1.912 0.140 0.459 1.000 0.800 N 1.535 6 residues pruned to eliminate duplicates Z: 12 4.964 1.777 0.224 0.307 0.727 0.636 CB 1.173 12 residues pruned to eliminate duplicates Z: 6 2.543 1.355 0.208 0.473 0.800 0.600 CB 0.893 Z: 6 5.961 1.490 0.388 0.678 1.000 0.800 CB 1.094 6 residues pruned to eliminate duplicates Z: 7 2.482 1.581 0.212 0.239 0.833 0.500 N 0.859 Z: 6 2.310 1.187 -0.033 0.517 1.000 0.600 CB 0.885 Z: 10 4.435 1.529 0.850 0.264 0.667 0.333 CB 1.026 Z: 6 2.562 1.626 0.130 0.688 0.800 0.800 CB 0.656 Z: 7 5.032 1.502 0.784 0.477 0.833 0.667 CB 0.942 Z: 10 3.916 1.700 0.052 0.743 0.778 0.667 CB 0.755 Z: 10 5.422 1.807 0.407 0.253 0.889 0.556 N 1.062 Z: 9 3.541 1.495 0.090 0.293 0.750 0.500 CB 1.291 Z: 7 3.856 1.710 0.145 0.502 0.833 0.667 CB 0.962 7 residues pruned to eliminate duplicates 7 1.975 1.576 0.467 0.254 0.333 0.333 O 1.388 ? Z: 9 5.900 1.623 0.041 0.729 0.875 0.750 CB 1.147 Z: 10 12.414 1.864 0.403 0.857 1.000 0.778 CB 1.167 21 residues pruned to eliminate duplicates Z: 15 4.205 1.568 0.320 0.346 0.643 0.500 CB 0.998 14 residues pruned to eliminate duplicates Z: 13 5.887 1.459 0.568 0.288 0.833 0.500 N 1.131 Z: 9 2.022 1.517 0.821 0.136 0.375 0.250 N 1.084 Z: 12 10.713 1.738 0.467 0.770 0.909 0.636 CB 1.097 12 residues pruned to eliminate duplicates Z: 6 4.305 1.188 0.744 0.657 1.000 0.800 N 0.803 Z: 10 8.237 1.943 0.791 0.408 0.556 0.333 N 1.564 10 residues pruned to eliminate duplicates Z: 8 3.042 1.347 0.581 0.254 0.714 0.143 CB 1.003 Z: 7 2.363 1.459 -0.022 0.440 0.833 0.500 CB 0.863 Z: 13 2.986 1.803 0.528 0.211 0.417 0.250 CB 1.056 10 residues pruned to eliminate duplicates Z: 8 3.756 1.676 0.424 0.281 0.857 0.429 CB 0.889 Z: 8 4.737 1.630 0.323 0.563 0.714 0.429 CB 1.093 Z: 7 3.065 1.507 0.046 0.425 0.833 0.500 N 1.030 Z: 6 3.471 1.654 -0.005 0.321 1.000 0.800 CB 1.148 5 residues pruned to eliminate duplicates 6 1.980 1.439 0.766 0.300 0.400 0.400 CB 1.089 ? Z: 8 3.494 1.364 0.698 0.430 0.714 0.429 CB 0.858 Z: 7 2.990 1.577 0.157 0.323 0.833 0.500 CB 0.975 Z: 7 3.870 1.604 0.866 0.242 0.667 0.500 CB 1.067 Z: 6 7.385 2.157 0.571 0.100 1.000 0.600 N 1.625 Z: 8 4.945 1.790 1.029 0.664 0.714 0.571 CB 0.619 8 residues pruned to eliminate duplicates Z: 7 3.427 1.517 0.512 0.247 0.667 0.333 O 1.224 Z: 8 6.132 1.605 0.564 0.743 1.000 0.714 CB 0.743 Z: 6 3.107 1.250 -0.134 0.819 1.000 1.000 O 0.973 Z: 7 5.421 1.697 0.455 0.359 0.833 0.667 N 1.252 Z: 10 2.519 1.626 0.827 0.242 0.778 0.222 CB 0.490 Z: 6 4.650 1.383 0.463 0.417 1.000 0.600 O 1.121 Z: 11 4.975 1.465 0.453 0.309 0.800 0.500 CB 1.142 Z: 7 3.951 1.241 0.483 0.700 1.000 0.500 CB 0.731 Z: 7 5.907 1.612 0.919 0.756 0.667 0.500 CB 0.931 6 residues pruned to eliminate duplicates Z: 7 2.509 1.331 0.479 0.349 0.667 0.667 CB 0.919 Z: 6 4.571 1.444 0.686 0.546 0.800 0.400 CB 1.003 Z: 7 2.964 1.612 0.361 0.244 0.833 0.500 O 0.889 Z: 6 3.636 1.327 0.666 0.317 1.000 0.200 CB 0.900 Z: 6 2.259 1.470 0.002 0.449 1.000 0.400 CB 0.723 Z: 11 3.842 1.657 0.033 0.367 0.900 0.500 CB 0.910 6 1.781 1.290 0.030 0.444 1.000 0.800 CB 0.635 ? Z: 6 2.122 1.297 0.491 0.299 0.600 0.400 C 1.023 Z: 8 5.215 1.599 0.266 0.450 0.857 0.857 CB 1.195 8 1.569 1.306 -0.002 0.203 0.714 0.286 CB 0.907 ? Z: 6 2.259 1.333 0.805 0.295 0.600 0.400 CB 0.880 Z: 13 5.032 1.328 0.676 0.298 0.833 0.500 N 0.982 Z: 6 2.549 1.114 0.357 0.502 0.800 0.800 N 0.941 Z: 7 2.714 1.323 0.327 0.311 0.667 0.500 O 1.167 6 residues pruned to eliminate duplicates 6 0.995 1.119 0.311 0.294 0.600 0.600 CB 0.637 ? 7 1.870 0.940 0.767 0.807 1.000 0.833 CB 0.352 ? Z: 7 2.630 1.475 0.811 0.285 0.833 0.333 CB 0.614 Z: 8 3.731 1.311 0.605 0.505 0.714 0.429 CB 0.934 Z: 6 4.839 1.191 0.740 0.736 1.000 0.800 CB 0.845 Z: 6 2.658 1.350 0.395 0.292 0.800 0.400 CB 0.996 7 1.197 1.257 -0.021 0.312 0.833 0.333 CB 0.587 ? Z: 7 3.653 1.284 0.679 0.271 0.833 0.333 CB 1.077 Z: 7 3.505 1.562 0.551 0.387 0.667 0.500 CB 0.999 Using tripeptides from previous cycle as seeds Z: 7 15.090 2.025 0.686 0.908 1.000 1.000 CB 1.282 6 residues pruned to eliminate duplicates Z: 8 12.662 1.855 0.440 0.905 1.000 0.857 CB 1.275 9 residues pruned to eliminate duplicates Z: 9 13.832 1.760 0.615 0.898 1.000 0.875 CB 1.230 9 residues pruned to eliminate duplicates Z: 9 10.665 1.791 0.457 0.834 1.000 0.875 CB 1.083 9 residues pruned to eliminate duplicates Z: 10 5.824 1.649 0.692 0.731 1.000 0.556 CB 0.565 10 residues pruned to eliminate duplicates Z: 10 10.522 1.858 0.493 0.717 0.778 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 8 9.836 1.812 0.743 0.705 0.857 0.571 CB 1.139 Z: 6 2.129 1.678 0.231 0.232 0.600 0.000 O 1.049 Z: 7 3.890 1.336 0.537 0.469 1.000 0.500 O 0.798 6 residues pruned to eliminate duplicates Z: 7 3.475 1.406 0.564 0.181 0.833 0.333 O 1.137 7 residues pruned to eliminate duplicates Z: 17 4.753 1.693 0.072 0.219 0.688 0.250 O 1.325 25 residues pruned to eliminate duplicates Z: 6 3.458 1.715 0.733 0.519 0.600 0.400 CB 0.851 6 residues pruned to eliminate duplicates Z: 13 5.432 1.731 0.233 0.171 0.750 0.083 CB 1.459 13 residues pruned to eliminate duplicates Z: 7 3.171 1.551 0.462 0.323 0.667 0.500 CB 1.041 Z: 6 5.564 1.359 0.737 0.469 1.000 0.800 O 1.087 13 residues pruned to eliminate duplicates Z: 11 5.005 1.620 0.319 0.313 0.700 0.500 CB 1.301 14 residues pruned to eliminate duplicates Z: 6 2.739 1.678 -0.312 0.298 1.000 0.600 CB 1.330 5 residues pruned to eliminate duplicates Z: 6 4.391 1.487 0.291 0.448 1.000 0.800 N 1.080 8 residues pruned to eliminate duplicates Z: 11 7.680 1.704 0.382 0.769 0.900 0.600 CB 0.903 11 residues pruned to eliminate duplicates Z: 9 7.716 1.926 0.491 0.789 0.875 0.625 CB 0.843 10 residues pruned to eliminate duplicates Z: 10 8.040 1.827 0.441 0.843 0.889 0.667 CB 0.852 9 residues pruned to eliminate duplicates Z: 9 8.832 1.791 0.297 0.856 1.000 0.750 CB 0.991 9 residues pruned to eliminate duplicates Z: 10 13.447 1.822 0.876 0.828 1.000 0.778 CB 0.987 10 residues pruned to eliminate duplicates Z: 10 6.960 1.759 0.647 0.732 0.667 0.556 CB 0.975 10 residues pruned to eliminate duplicates Z: 11 8.924 1.767 0.576 0.789 0.800 0.300 CB 0.983 11 residues pruned to eliminate duplicates Z: 10 7.229 1.632 0.591 0.719 0.778 0.556 CB 0.979 10 residues pruned to eliminate duplicates Z: 8 5.199 1.648 0.670 0.679 0.857 0.714 CB 0.707 6 residues pruned to eliminate duplicates Z: 8 4.715 1.311 0.480 0.633 0.857 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 7 4.983 1.552 0.652 0.547 0.667 0.667 O 1.137 7 residues pruned to eliminate duplicates Z: 6 7.466 1.741 0.566 0.507 0.800 0.800 CB 1.520 6 residues pruned to eliminate duplicates Z: 7 2.494 1.457 0.471 0.202 0.667 0.333 N 1.015 4 residues pruned to eliminate duplicates Z: 6 12.577 1.629 0.818 0.863 1.000 1.000 CA 1.393 10 residues pruned to eliminate duplicates Z: 6 7.127 1.945 0.570 0.579 0.600 0.600 CB 1.611 Z: 7 20.083 2.036 0.715 0.861 1.000 0.500 CB 1.724 6 residues pruned to eliminate duplicates Z: 10 8.526 1.686 0.574 0.490 1.000 0.444 N 1.082 10 residues pruned to eliminate duplicates Z: 7 7.105 1.933 0.447 0.556 0.667 0.500 N 1.472 7 residues pruned to eliminate duplicates Z: 8 10.986 2.035 0.629 0.696 0.857 0.714 N 1.221 8 residues pruned to eliminate duplicates Z: 8 8.426 1.896 0.323 0.589 0.857 0.571 N 1.361 8 residues pruned to eliminate duplicates Z: 7 13.221 1.999 0.465 0.828 1.000 0.333 N 1.388 7 residues pruned to eliminate duplicates Z: 16 6.089 1.625 0.095 0.273 0.867 0.267 N 1.318 7 residues pruned to eliminate duplicates Z: 7 2.818 1.445 0.373 0.272 0.667 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 9 4.610 1.619 0.443 0.266 0.750 0.375 CB 1.214 9 residues pruned to eliminate duplicates Z: 14 6.397 1.674 0.219 0.387 0.769 0.538 N 1.275 13 residues pruned to eliminate duplicates 6 1.858 1.107 0.191 0.295 1.000 0.600 N 0.793 ? Z: 6 7.971 1.375 1.153 0.593 1.000 0.600 CB 1.101 7 residues pruned to eliminate duplicates Z: 18 6.615 1.577 0.166 0.321 0.882 0.588 N 1.204 18 residues pruned to eliminate duplicates Z: 11 3.904 1.634 0.187 0.338 0.800 0.400 CB 0.950 Z: 8 6.774 1.386 0.480 0.536 1.000 0.571 N 1.204 6 residues pruned to eliminate duplicates Z: 7 7.560 1.535 0.401 0.656 1.000 0.667 CB 1.242 7 residues pruned to eliminate duplicates Z: 8 4.276 1.679 0.139 0.404 0.714 0.429 CB 1.308 8 residues pruned to eliminate duplicates Z: 10 2.128 1.581 0.462 0.146 0.444 0.111 CB 1.068 Z: 6 3.965 1.709 0.675 0.804 1.000 0.600 CB 0.475 17 residues pruned to eliminate duplicates Z: 13 6.032 1.611 0.484 0.709 0.833 0.500 CB 0.723 18 residues pruned to eliminate duplicates Z: 8 7.571 1.544 0.625 0.879 0.857 0.714 CB 0.964 8 residues pruned to eliminate duplicates Z: 13 5.991 1.580 0.488 0.617 0.917 0.500 CB 0.718 13 residues pruned to eliminate duplicates Z: 11 5.494 1.637 0.247 0.666 0.900 0.900 CB 0.811 11 residues pruned to eliminate duplicates Z: 8 4.913 1.574 0.445 0.592 0.857 0.714 CB 0.873 8 residues pruned to eliminate duplicates Z: 10 6.505 1.707 0.489 0.764 0.778 0.778 CB 0.868 10 residues pruned to eliminate duplicates Z: 13 5.898 1.511 0.696 0.691 0.917 0.667 CB 0.608 12 residues pruned to eliminate duplicates Z: 6 6.308 1.551 0.944 0.629 0.800 0.800 O 1.036 Z: 8 5.920 1.495 0.276 0.810 1.000 0.857 CB 0.896 10 residues pruned to eliminate duplicates Z: 8 5.728 1.522 0.345 0.906 0.857 0.857 CB 0.878 8 residues pruned to eliminate duplicates Z: 8 7.287 1.618 0.108 0.842 1.000 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 7 2.715 1.695 0.219 0.454 0.667 0.333 N 0.843 Z: 7 3.063 1.478 0.060 0.596 0.833 0.667 O 0.874 13 residues pruned to eliminate duplicates Z: 6 2.446 1.470 0.426 0.237 0.600 0.200 CB 1.179 Z: 9 4.025 1.648 0.202 0.293 0.750 0.625 N 1.208 14 residues pruned to eliminate duplicates Z: 14 16.947 1.819 0.562 0.703 1.000 0.692 CB 1.375 10 residues pruned to eliminate duplicates Z: 8 12.362 2.115 0.283 0.851 0.857 0.714 O 1.487 8 residues pruned to eliminate duplicates Z: 18 13.463 1.780 0.485 0.501 0.882 0.353 CB 1.399 29 residues pruned to eliminate duplicates Z: 17 12.869 1.862 0.356 0.565 1.000 0.500 CB 1.196 14 residues pruned to eliminate duplicates Z: 11 16.463 1.750 0.676 0.852 0.900 0.700 N 1.459 11 residues pruned to eliminate duplicates Z: 30 11.990 1.771 0.350 0.371 0.828 0.345 CB 1.292 31 residues pruned to eliminate duplicates Z: 11 14.054 1.932 0.479 0.810 1.000 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 12 11.302 1.849 0.428 0.460 0.909 0.364 CB 1.479 12 residues pruned to eliminate duplicates Z: 14 13.355 1.955 0.454 0.628 0.846 0.462 CB 1.366 16 residues pruned to eliminate duplicates Z: 6 3.528 1.642 0.776 0.248 0.600 0.400 O 1.206 6 residues pruned to eliminate duplicates Z: 17 7.668 1.700 0.377 0.366 0.812 0.562 CB 1.164 31 residues pruned to eliminate duplicates Z: 9 5.333 1.477 0.314 0.496 1.000 0.750 CB 0.975 Z: 7 7.848 1.778 0.076 0.809 1.000 0.667 CB 1.280 16 residues pruned to eliminate duplicates Z: 12 5.303 1.776 0.331 0.306 0.636 0.364 CB 1.318 22 residues pruned to eliminate duplicates Z: 11 10.731 1.823 0.409 0.671 0.900 0.600 CB 1.254 11 residues pruned to eliminate duplicates Z: 9 9.160 1.695 0.330 0.683 1.000 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 13 7.995 1.714 0.438 0.430 0.833 0.250 N 1.208 13 residues pruned to eliminate duplicates Z: 14 7.945 1.624 0.284 0.490 0.846 0.385 CB 1.261 14 residues pruned to eliminate duplicates Z: 17 3.272 1.583 0.364 0.081 0.625 0.250 N 1.044 2 residues pruned to eliminate duplicates Z: 9 11.804 1.748 0.409 0.782 1.000 0.625 N 1.322 9 residues pruned to eliminate duplicates Z: 6 4.522 1.775 0.268 0.398 0.800 0.400 CB 1.251 Z: 6 8.354 1.720 0.488 0.624 1.000 0.600 O 1.299 6 residues pruned to eliminate duplicates Z: 8 7.693 1.578 0.667 0.612 1.000 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 10 6.406 1.570 0.791 0.351 0.778 0.333 CB 1.147 10 residues pruned to eliminate duplicates Z: 7 4.594 1.589 0.166 0.485 0.833 0.333 N 1.233 7 residues pruned to eliminate duplicates Z: 7 5.659 1.734 0.087 0.556 0.833 0.500 N 1.393 Z: 7 5.574 1.595 -0.027 0.725 1.000 0.667 O 1.197 6 residues pruned to eliminate duplicates Z: 6 5.617 1.612 0.044 0.740 1.000 0.800 N 1.204 6 residues pruned to eliminate duplicates Z: 16 5.004 1.732 0.226 0.315 0.667 0.333 CB 1.120 9 residues pruned to eliminate duplicates Z: 6 2.311 1.792 -0.178 0.268 0.800 0.200 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 2.205 1.768 -0.119 0.120 0.800 0.400 CB 1.277 6 residues pruned to eliminate duplicates Z: 15 4.582 1.695 0.452 0.231 0.643 0.214 CB 1.060 21 residues pruned to eliminate duplicates Z: 6 7.989 1.877 0.880 0.754 0.800 0.000 N 1.009 7 residues pruned to eliminate duplicates Z: 9 8.034 1.664 0.348 0.757 1.000 0.500 CB 1.007 9 residues pruned to eliminate duplicates Z: 18 5.694 1.769 0.247 0.363 0.765 0.294 CB 0.948 26 residues pruned to eliminate duplicates Z: 8 3.209 1.716 0.196 0.465 0.571 0.143 CB 1.071 2 residues pruned to eliminate duplicates Z: 8 13.642 2.009 0.817 0.666 0.857 0.286 CB 1.414 21 residues pruned to eliminate duplicates Z: 7 2.833 1.703 0.444 0.418 0.667 0.333 CB 0.769 7 residues pruned to eliminate duplicates Z: 10 8.292 1.882 0.199 0.484 0.889 0.222 CB 1.400 10 residues pruned to eliminate duplicates Z: 8 2.911 1.854 -0.020 0.299 0.857 0.571 CB 0.885 8 residues pruned to eliminate duplicates Z: 8 5.333 1.977 -0.048 0.332 0.857 0.571 CB 1.502 9 residues pruned to eliminate duplicates Z: 6 7.645 1.840 0.463 0.597 0.800 0.400 N 1.447 6 residues pruned to eliminate duplicates Z: 11 7.630 1.895 0.185 0.458 0.900 0.200 CB 1.245 11 residues pruned to eliminate duplicates Z: 12 8.147 1.806 0.206 0.416 0.909 0.364 CB 1.354 12 residues pruned to eliminate duplicates Z: 12 5.858 1.782 0.133 0.431 0.818 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 12 4.361 1.650 0.289 0.237 0.909 0.182 CB 0.923 Z: 6 5.593 1.409 0.592 0.651 1.000 1.000 N 0.969 7 residues pruned to eliminate duplicates Z: 7 9.048 1.873 0.171 0.750 1.000 0.500 CB 1.348 Z: 7 3.819 1.791 -0.054 0.624 0.667 0.667 O 1.229 7 residues pruned to eliminate duplicates Z: 11 6.067 1.764 -0.015 0.497 0.900 0.600 CB 1.231 9 residues pruned to eliminate duplicates Z: 9 4.707 1.515 0.444 0.586 0.750 0.500 O 0.934 9 residues pruned to eliminate duplicates Z: 10 6.312 1.798 0.044 0.349 0.889 0.778 CB 1.486 8 residues pruned to eliminate duplicates Z: 7 4.588 1.635 -0.252 0.733 1.000 0.833 CB 1.241 7 residues pruned to eliminate duplicates Z: 10 6.539 1.722 -0.041 0.546 0.889 0.556 CB 1.420 7 residues pruned to eliminate duplicates Z: 15 7.483 1.777 -0.010 0.547 0.857 0.571 CB 1.267 14 residues pruned to eliminate duplicates Z: 6 5.061 1.332 0.502 0.591 1.000 0.800 CB 1.037 8 residues pruned to eliminate duplicates Z: 9 5.032 1.581 0.800 0.634 0.875 0.500 CB 0.630 Z: 8 6.116 1.599 0.434 0.553 0.857 0.286 CB 1.116 8 residues pruned to eliminate duplicates Z: 7 4.750 1.679 0.841 0.549 0.667 0.333 N 0.897 7 residues pruned to eliminate duplicates Z: 11 6.977 1.900 0.547 0.393 0.700 0.100 N 1.201 8 residues pruned to eliminate duplicates Z: 9 5.239 1.619 0.299 0.419 0.875 0.500 CB 1.096 Z: 6 7.343 2.027 0.760 0.438 0.800 0.800 O 1.227 Z: 13 11.820 1.795 0.389 0.791 0.833 0.417 CB 1.272 13 residues pruned to eliminate duplicates Z: 13 13.061 1.815 0.369 0.802 0.917 0.583 CB 1.272 13 residues pruned to eliminate duplicates Z: 13 14.191 1.776 0.371 0.818 0.917 0.750 CB 1.392 11 residues pruned to eliminate duplicates Z: 13 16.478 1.814 0.397 0.765 1.000 0.500 N 1.484 13 residues pruned to eliminate duplicates Z: 9 18.377 2.069 0.658 0.865 0.875 0.375 CB 1.586 12 residues pruned to eliminate duplicates Z: 11 14.745 1.866 0.766 0.799 0.800 0.600 CB 1.362 11 residues pruned to eliminate duplicates Z: 10 16.197 2.009 0.535 0.882 1.000 0.556 CB 1.266 10 residues pruned to eliminate duplicates Z: 12 15.892 1.852 0.608 0.784 1.000 0.818 CB 1.254 12 residues pruned to eliminate duplicates Z: 11 16.866 1.873 0.510 0.785 1.000 0.800 CB 1.468 10 residues pruned to eliminate duplicates Z: 9 12.479 1.979 0.620 0.722 0.750 0.375 O 1.501 9 residues pruned to eliminate duplicates Z: 7 6.879 1.835 0.729 0.411 0.833 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 11 8.843 1.739 0.236 0.623 0.800 0.200 CB 1.449 10 residues pruned to eliminate duplicates Z: 11 6.404 1.801 0.091 0.787 0.800 0.600 CB 1.001 11 residues pruned to eliminate duplicates Z: 9 8.400 1.756 0.391 0.689 0.750 0.625 N 1.364 9 residues pruned to eliminate duplicates Z: 8 5.788 1.845 0.145 0.647 0.857 0.286 CB 1.053 8 residues pruned to eliminate duplicates Z: 9 8.182 1.774 0.345 0.623 0.875 0.125 CB 1.233 9 residues pruned to eliminate duplicates Z: 14 7.326 1.632 0.184 0.845 0.846 0.692 CB 0.924 14 residues pruned to eliminate duplicates Z: 9 8.176 1.864 0.264 0.857 1.000 0.750 CB 0.904 9 residues pruned to eliminate duplicates Z: 10 8.382 1.846 0.291 0.805 0.889 0.556 CB 1.010 10 residues pruned to eliminate duplicates Z: 12 7.557 1.749 0.134 0.829 0.909 0.636 CB 0.951 12 residues pruned to eliminate duplicates Z: 13 7.137 1.700 -0.088 0.854 1.000 0.750 CB 0.981 13 residues pruned to eliminate duplicates Z: 12 10.136 1.787 0.194 0.873 1.000 0.636 CB 1.043 11 residues pruned to eliminate duplicates Z: 13 9.475 1.684 0.256 0.875 1.000 1.000 CB 0.941 12 residues pruned to eliminate duplicates Z: 6 3.676 1.616 0.280 0.557 1.000 0.600 CB 0.751 4 residues pruned to eliminate duplicates Z: 6 4.644 1.466 0.336 0.685 0.800 0.000 N 1.119 Z: 7 4.822 1.328 0.344 0.708 1.000 0.500 N 0.912 6 residues pruned to eliminate duplicates Z: 8 4.224 1.356 0.090 0.667 0.857 0.571 N 1.080 6 residues pruned to eliminate duplicates 218 residues left after pruning, divided into chains as follows: A: 13 B: 8 C: 8 D: 9 E: 8 F: 15 G: 13 H: 6 I: 7 J: 11 K: 30 L: 9 M: 6 N: 23 O: 7 P: 13 Q: 12 R: 12 S: 8 CC for partial structure against native data = 12.83 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.420, Connect. = 0.567 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.592 for dens.mod. cycle 2 = 0.300, Contrast = 0.534, Connect. = 0.632 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.652 for dens.mod. cycle 5 = 0.300, Contrast = 0.545, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.546, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2506 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 626 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.184 2.029 0.642 0.807 0.714 0.714 CB 1.481 B: 12 12.568 1.780 0.371 0.814 0.909 0.636 CB 1.300 C: 10 6.273 1.831 0.299 0.287 0.889 0.556 CB 1.257 D: 11 8.945 1.806 0.801 0.545 0.600 0.300 CB 1.388 E: 14 5.729 1.857 0.233 0.267 0.615 0.538 CB 1.471 F: 8 8.347 1.602 0.800 0.725 0.857 0.857 N 1.042 G: 6 2.830 1.641 0.150 0.414 0.600 0.400 CB 1.224 H: 6 8.131 2.051 0.322 0.546 1.000 0.800 CB 1.282 I: 7 12.122 1.839 0.612 0.775 1.000 0.667 CB 1.309 J: 6 2.836 1.753 0.807 0.240 0.600 0.400 CB 0.903 6 residues pruned to eliminate duplicates K: 10 15.893 1.896 0.489 0.874 1.000 0.778 CB 1.366 L: 6 2.465 1.805 0.403 0.472 0.600 0.400 CB 0.746 M: 13 6.045 1.885 0.065 0.225 0.750 0.417 CB 1.598 14 residues pruned to eliminate duplicates N: 9 13.804 2.135 0.228 0.813 0.875 0.750 CB 1.620 O: 7 5.236 1.784 0.503 0.218 0.833 0.500 N 1.333 P: 7 14.162 1.910 0.575 0.844 1.000 0.833 CB 1.430 Q: 7 6.864 1.636 0.171 0.805 1.000 0.833 CB 1.121 5 residues pruned to eliminate duplicates R: 10 15.682 1.910 0.547 0.780 1.000 0.667 CB 1.382 10 residues pruned to eliminate duplicates S: 6 5.946 1.886 0.256 0.458 0.800 0.200 O 1.464 6 residues pruned to eliminate duplicates T: 9 7.557 1.701 0.419 0.672 0.875 0.625 CB 1.079 U: 7 5.538 1.531 0.424 0.828 0.833 0.500 O 0.937 V: 7 7.006 1.987 0.469 0.706 0.833 0.667 CB 0.975 W: 10 7.319 1.599 0.467 0.690 0.778 0.444 CB 1.123 X: 9 15.213 1.784 0.838 0.820 0.875 0.750 CB 1.421 8 residues pruned to eliminate duplicates 7 1.616 1.509 0.723 0.257 0.333 0.333 N 1.005 ? Y: 7 7.546 2.137 0.220 0.544 0.833 0.333 CB 1.357 12 residues pruned to eliminate duplicates Z: 15 6.684 1.609 0.264 0.617 0.857 0.571 CB 0.917 Z: 9 3.867 1.753 0.283 0.274 0.875 0.625 CB 0.898 Z: 7 10.376 1.505 0.740 0.869 1.000 1.000 CA 1.181 Z: 7 2.122 1.558 0.394 0.431 0.500 0.333 CB 0.856 Z: 10 5.151 1.385 0.653 0.570 0.778 0.667 CB 0.901 Z: 6 6.935 1.749 0.136 0.875 1.000 1.000 CB 1.135 Z: 10 11.947 1.820 0.213 0.854 1.000 0.778 O 1.332 10 residues pruned to eliminate duplicates Z: 7 8.626 1.621 0.565 0.751 1.000 0.667 CB 1.110 14 residues pruned to eliminate duplicates Z: 6 8.359 1.605 0.878 0.786 0.800 0.800 CB 1.205 Z: 10 15.079 2.013 0.367 0.897 0.889 0.778 CB 1.471 9 residues pruned to eliminate duplicates Z: 9 4.464 1.993 0.272 0.273 0.875 0.250 CB 0.921 3 residues pruned to eliminate duplicates Z: 7 5.854 1.649 0.151 0.544 1.000 0.667 N 1.206 Z: 9 5.718 1.515 0.401 0.705 0.875 0.750 CB 0.904 Z: 9 10.488 1.648 1.051 0.791 1.000 0.875 CB 0.850 8 residues pruned to eliminate duplicates Z: 10 9.955 1.792 0.262 0.767 0.889 0.667 CB 1.302 10 residues pruned to eliminate duplicates Z: 8 4.697 1.610 -0.005 0.375 0.857 0.571 CB 1.477 Z: 6 6.525 1.545 0.225 0.828 1.000 1.000 CB 1.161 Z: 7 5.664 1.839 0.599 0.146 0.833 0.333 O 1.461 Z: 7 7.416 1.773 0.922 0.288 0.833 0.333 CB 1.354 Z: 6 4.592 1.329 0.891 0.672 0.800 0.600 CB 0.871 6 1.643 1.229 0.072 0.531 1.000 0.600 CB 0.541 ? 7 0.861 1.679 0.201 0.248 0.500 0.500 CB 0.466 ? Z: 10 3.510 1.458 0.557 0.286 0.889 0.333 CB 0.737 Z: 9 7.369 1.632 0.538 0.729 0.750 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 10 11.514 1.860 0.463 0.768 0.778 0.667 CB 1.431 Z: 7 11.236 1.939 0.251 0.714 1.000 1.000 CB 1.558 7 residues pruned to eliminate duplicates Z: 8 7.493 1.568 0.567 0.462 0.857 0.571 CB 1.398 7 residues pruned to eliminate duplicates 6 1.200 1.387 0.401 0.298 0.400 0.400 CB 0.864 ? Z: 12 6.051 1.602 0.431 0.531 0.727 0.455 O 1.061 Z: 6 2.681 1.594 0.386 0.290 0.600 0.600 N 1.145 Z: 7 3.576 1.677 0.058 0.453 0.833 0.667 CB 1.036 Z: 9 4.363 1.569 0.148 0.457 0.875 0.500 CB 1.023 Z: 11 6.952 1.611 0.683 0.778 0.900 0.700 CB 0.705 Z: 18 5.567 1.747 0.303 0.359 0.647 0.353 CB 1.066 11 residues pruned to eliminate duplicates Z: 6 2.894 1.541 0.074 0.408 0.800 0.400 CB 1.077 Z: 6 4.408 1.921 -0.001 0.430 0.800 0.600 N 1.381 Z: 9 2.673 1.495 0.621 0.178 0.500 0.500 O 1.152 Z: 7 4.444 1.801 0.302 0.495 0.667 0.500 N 1.166 Z: 6 6.766 2.159 -0.172 0.504 1.000 0.800 CB 1.686 8 residues pruned to eliminate duplicates Z: 7 4.214 1.847 -0.012 0.583 0.833 0.500 CB 1.044 Z: 6 6.509 1.739 0.478 0.330 1.000 0.600 CB 1.364 Z: 6 2.475 1.508 0.459 0.116 0.600 0.400 N 1.360 Z: 7 5.052 1.729 0.197 0.597 0.833 0.333 O 1.090 Z: 9 3.403 1.546 0.412 0.196 0.625 0.500 CB 1.267 Z: 6 2.513 0.995 0.541 0.843 0.800 0.400 N 0.682 7 1.590 1.313 0.067 0.402 0.833 0.500 O 0.617 ? Z: 7 3.510 1.829 0.277 0.525 0.667 0.500 CB 0.897 Z: 7 3.068 1.362 0.273 0.655 0.833 0.500 CB 0.751 Z: 9 6.061 1.897 0.148 0.497 0.625 0.375 CB 1.578 9 residues pruned to eliminate duplicates Z: 12 10.157 1.834 0.267 0.728 1.000 0.545 CB 1.073 10 residues pruned to eliminate duplicates Z: 6 2.609 1.823 0.193 0.375 0.600 0.400 CB 1.022 Z: 19 5.729 1.605 0.482 0.286 0.778 0.389 CB 0.928 Z: 9 11.126 1.977 0.193 0.872 0.875 0.875 CB 1.390 9 residues pruned to eliminate duplicates 6 1.849 1.571 -0.151 0.519 0.600 0.600 N 1.015 ? Z: 7 2.617 1.159 1.058 0.250 0.667 0.333 O 0.897 6 1.693 1.696 0.442 0.546 0.600 0.400 CB 0.493 ? Z: 7 2.092 1.506 0.029 0.348 0.667 0.333 CB 0.975 Z: 10 3.956 1.539 0.445 0.331 0.667 0.667 CB 1.070 Z: 6 2.153 1.580 1.006 0.100 0.600 0.200 CB 0.844 Z: 8 5.355 1.573 0.375 0.695 0.714 0.714 CB 1.097 Z: 6 2.427 1.479 0.111 0.512 0.800 0.600 CB 0.816 Z: 6 3.924 1.521 0.277 0.456 0.800 0.600 CB 1.181 Z: 12 4.268 1.798 0.192 0.371 0.727 0.273 CB 0.948 Z: 6 9.064 2.028 0.087 0.730 1.000 1.000 CB 1.495 7 residues pruned to eliminate duplicates Z: 7 3.626 1.747 -0.043 0.562 0.833 0.333 N 1.001 7 residues pruned to eliminate duplicates Z: 12 3.320 1.804 0.373 0.212 0.455 0.364 CB 1.250 7 1.539 1.565 -0.226 0.182 0.667 0.333 CB 1.142 ? Z: 6 2.739 1.590 0.283 0.385 0.800 0.400 CB 0.849 6 residues pruned to eliminate duplicates Z: 9 3.414 1.737 -0.293 0.859 0.875 0.750 CB 0.827 Z: 7 7.028 1.637 0.244 0.731 1.000 0.667 CB 1.145 6 residues pruned to eliminate duplicates Z: 8 7.157 1.679 0.648 0.702 0.714 0.571 N 1.139 8 residues pruned to eliminate duplicates Z: 13 6.829 1.624 0.325 0.496 0.750 0.333 CB 1.226 Z: 8 3.764 1.560 0.418 0.400 0.714 0.286 N 1.000 8 residues pruned to eliminate duplicates Z: 8 4.753 1.731 0.288 0.380 0.857 0.571 CB 1.068 Z: 8 11.598 1.892 0.840 0.832 1.000 0.714 CB 0.945 15 residues pruned to eliminate duplicates Z: 6 2.257 1.488 0.417 0.416 0.600 0.400 CB 0.870 Z: 6 3.910 1.666 0.152 0.399 0.800 0.400 CB 1.268 Z: 8 4.294 1.607 0.400 0.309 0.714 0.286 CB 1.248 Z: 13 5.112 1.815 0.188 0.295 0.583 0.333 CB 1.477 Z: 10 2.542 1.511 0.162 0.233 0.667 0.222 CB 0.988 6 1.993 1.346 0.284 0.331 0.800 0.400 CB 0.776 ? Z: 7 3.038 1.370 0.180 0.437 0.667 0.500 CA 1.228 Z: 8 4.700 1.606 0.468 0.426 0.714 0.286 CB 1.139 7 residues pruned to eliminate duplicates Z: 8 4.264 1.623 0.515 0.347 0.714 0.429 O 1.083 Z: 13 3.337 1.487 0.672 0.168 0.583 0.167 N 0.994 Z: 8 3.950 1.497 0.347 0.408 0.714 0.714 CB 1.141 Z: 7 4.319 1.381 0.846 0.718 0.667 0.333 N 0.852 Z: 8 6.020 1.600 0.652 0.688 0.714 0.571 CB 1.015 Z: 7 3.146 1.502 0.579 0.248 0.667 0.333 N 1.086 7 residues pruned to eliminate duplicates Z: 10 4.140 1.740 0.210 0.235 0.889 0.444 CB 1.004 11 residues pruned to eliminate duplicates Z: 8 2.283 1.502 0.531 0.331 0.571 0.286 CB 0.790 Z: 10 7.212 1.618 0.328 0.745 0.778 0.667 CB 1.155 9 residues pruned to eliminate duplicates Z: 9 14.194 1.820 0.601 0.783 1.000 0.750 CB 1.342 10 residues pruned to eliminate duplicates Z: 8 4.472 1.618 0.387 0.354 0.714 0.429 CB 1.235 Z: 16 11.798 1.853 0.273 0.649 0.800 0.333 CB 1.406 16 residues pruned to eliminate duplicates Z: 7 9.588 1.568 0.423 0.835 1.000 0.833 O 1.314 Z: 10 5.830 1.637 0.360 0.400 0.778 0.111 CA 1.246 Z: 12 4.269 1.308 0.724 0.232 0.727 0.364 CB 1.072 Z: 6 5.749 1.615 0.467 0.629 0.800 0.600 N 1.202 Z: 10 5.200 1.429 0.441 0.420 1.000 0.778 N 0.916 Z: 10 2.274 1.338 0.132 0.251 0.667 0.222 C 1.001 Z: 11 14.281 1.763 0.589 0.853 0.900 0.700 CB 1.324 9 residues pruned to eliminate duplicates Z: 6 3.994 1.776 0.241 0.453 0.800 0.400 N 1.063 Z: 8 2.202 1.398 0.445 0.172 0.714 0.286 CB 0.858 6 1.218 1.136 0.408 0.296 0.600 0.400 CB 0.712 ? Z: 11 6.084 1.648 0.415 0.587 0.800 0.200 CB 0.948 11 residues pruned to eliminate duplicates Z: 9 3.947 1.497 0.558 0.245 0.750 0.250 CB 1.070 Z: 13 6.234 1.650 0.432 0.360 0.750 0.417 O 1.182 13 residues pruned to eliminate duplicates Z: 6 2.541 1.236 0.391 0.441 0.800 0.400 O 0.878 8 1.559 1.087 0.183 0.461 0.857 0.429 CB 0.556 ? Z: 8 5.868 1.502 0.766 0.352 0.857 0.857 CB 1.144 Z: 8 5.720 1.615 0.452 0.548 0.714 0.286 CB 1.232 Z: 7 3.689 1.361 0.605 0.434 0.833 0.500 O 0.886 Z: 7 3.183 1.470 0.202 0.383 0.667 0.500 N 1.249 Z: 10 4.071 1.285 0.385 0.321 1.000 0.556 N 0.928 Z: 9 2.965 1.679 -0.090 0.194 0.750 0.375 O 1.318 Z: 11 5.515 1.602 0.384 0.213 0.800 0.400 N 1.379 6 1.811 1.322 0.390 0.377 0.800 0.400 CB 0.628 ? 6 1.958 1.382 0.095 0.373 0.600 0.600 CB 1.104 ? 7 1.864 1.794 0.152 0.083 0.500 0.167 N 1.263 ? 6 1.901 1.344 0.270 0.291 0.800 0.400 O 0.787 ? Z: 10 3.463 1.544 0.797 0.176 0.556 0.444 N 1.107 Z: 8 2.554 1.276 -0.102 0.468 1.000 0.429 CB 0.871 Z: 10 8.487 1.549 0.743 0.795 0.667 0.333 CB 1.214 Z: 7 4.099 1.665 0.179 0.383 0.833 0.667 CB 1.157 Z: 7 3.046 1.566 0.506 0.356 0.667 0.667 CB 0.924 Z: 6 3.049 1.365 0.079 0.308 1.000 1.000 CB 1.147 7 1.783 1.141 0.664 0.482 0.667 0.333 N 0.586 ? Z: 9 4.684 1.866 0.518 0.375 0.625 0.250 CB 1.069 Z: 10 6.659 1.616 0.824 0.440 0.778 0.667 CB 1.030 Z: 7 5.930 1.500 0.831 0.493 0.833 0.500 CB 1.065 Z: 6 4.063 1.270 0.368 0.737 0.800 0.600 O 1.057 Z: 8 3.261 1.333 0.551 0.835 0.714 0.429 CB 0.625 6 1.519 1.024 0.244 0.517 0.800 0.400 O 0.655 ? Using tripeptides from previous cycle as seeds Z: 7 5.427 1.780 0.268 0.601 0.833 0.333 CB 1.070 Z: 11 15.727 1.815 0.428 0.893 1.000 0.900 CB 1.378 28 residues pruned to eliminate duplicates Z: 12 13.698 1.781 0.299 0.867 1.000 0.818 CB 1.306 11 residues pruned to eliminate duplicates Z: 10 13.889 1.942 0.221 0.830 1.000 0.778 O 1.468 12 residues pruned to eliminate duplicates Z: 9 9.273 1.732 0.237 0.738 0.875 0.750 O 1.413 9 residues pruned to eliminate duplicates Z: 12 12.792 1.822 0.238 0.882 1.000 0.818 CB 1.237 11 residues pruned to eliminate duplicates Z: 12 15.320 1.851 0.310 0.898 1.000 1.000 CB 1.363 11 residues pruned to eliminate duplicates Z: 12 13.686 1.825 0.298 0.849 1.000 0.818 CB 1.291 12 residues pruned to eliminate duplicates Z: 11 5.189 1.782 0.092 0.533 0.800 0.600 CB 1.020 11 residues pruned to eliminate duplicates Z: 11 15.881 1.987 0.231 0.884 1.000 1.000 CB 1.484 11 residues pruned to eliminate duplicates Z: 10 13.646 1.914 0.250 0.867 1.000 0.667 CB 1.392 10 residues pruned to eliminate duplicates Z: 6 6.018 2.122 -0.123 0.562 1.000 0.600 CB 1.361 6 residues pruned to eliminate duplicates Z: 7 8.861 2.184 0.065 0.603 1.000 0.667 CB 1.411 6 residues pruned to eliminate duplicates Z: 7 5.001 1.547 0.121 0.453 1.000 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 9 5.170 1.799 0.074 0.541 0.875 0.625 CB 1.039 9 residues pruned to eliminate duplicates Z: 7 15.949 2.004 0.580 0.789 1.000 1.000 CB 1.595 7 residues pruned to eliminate duplicates Z: 8 9.770 1.852 0.269 0.845 1.000 0.714 CB 1.168 9 residues pruned to eliminate duplicates Z: 10 10.921 1.806 0.647 0.805 0.889 0.667 CB 1.055 9 residues pruned to eliminate duplicates Z: 8 8.750 1.865 0.279 0.760 0.857 0.571 CB 1.283 8 residues pruned to eliminate duplicates Z: 11 7.756 1.692 0.830 0.622 0.700 0.500 CB 1.008 11 residues pruned to eliminate duplicates Z: 10 9.521 1.825 0.448 0.651 0.889 0.778 CB 1.174 10 residues pruned to eliminate duplicates Z: 8 10.774 1.772 0.741 0.796 1.000 0.286 N 1.019 15 residues pruned to eliminate duplicates Z: 7 10.946 2.009 0.203 0.883 1.000 0.833 CB 1.336 7 residues pruned to eliminate duplicates Z: 8 5.525 1.906 0.378 0.390 0.714 0.286 CB 1.252 8 residues pruned to eliminate duplicates Z: 7 12.002 2.027 0.424 0.768 1.000 0.500 CB 1.338 7 residues pruned to eliminate duplicates Z: 8 11.597 1.821 0.566 0.639 1.000 0.857 CB 1.350 8 residues pruned to eliminate duplicates Z: 9 9.671 1.832 0.404 0.673 0.875 0.750 CB 1.295 9 residues pruned to eliminate duplicates Z: 8 2.595 1.701 0.592 0.295 0.571 0.429 CB 0.798 Z: 6 3.929 1.676 0.411 0.392 0.800 0.200 CB 1.042 Z: 7 2.327 1.578 0.122 0.336 0.667 0.000 CB 0.963 7 residues pruned to eliminate duplicates Z: 11 6.758 1.982 -0.118 0.494 0.800 0.600 CB 1.537 8 residues pruned to eliminate duplicates Z: 7 4.486 1.767 0.120 0.718 0.833 0.667 CB 0.912 7 residues pruned to eliminate duplicates Z: 9 7.493 1.726 0.291 0.760 1.000 0.625 CB 0.943 8 residues pruned to eliminate duplicates Z: 10 6.702 1.767 0.284 0.603 0.778 0.333 CB 1.148 9 residues pruned to eliminate duplicates Z: 12 7.725 1.495 0.266 0.680 0.909 0.455 CB 1.147 11 residues pruned to eliminate duplicates Z: 10 7.206 1.696 0.414 0.746 0.889 0.778 CB 0.905 9 residues pruned to eliminate duplicates Z: 11 8.359 1.745 0.381 0.738 0.800 0.600 CB 1.107 11 residues pruned to eliminate duplicates Z: 11 8.633 1.715 0.498 0.737 0.800 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 7 8.887 1.812 0.591 0.777 1.000 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 13 8.713 1.647 0.595 0.714 0.917 0.500 CB 0.860 13 residues pruned to eliminate duplicates Z: 7 7.436 1.823 0.682 0.779 0.833 0.500 CB 0.929 6 residues pruned to eliminate duplicates Z: 7 10.279 1.623 0.793 0.797 0.833 0.833 CB 1.335 7 residues pruned to eliminate duplicates Z: 7 10.979 1.700 0.694 0.757 0.833 0.833 O 1.486 8 residues pruned to eliminate duplicates Z: 7 11.306 1.490 0.743 0.805 1.000 0.833 CB 1.362 7 residues pruned to eliminate duplicates Z: 7 8.622 1.626 0.687 0.845 0.833 0.833 CB 1.145 7 residues pruned to eliminate duplicates Z: 9 15.851 1.907 0.633 0.658 1.000 0.625 CB 1.554 7 residues pruned to eliminate duplicates Z: 7 16.093 2.108 0.456 0.841 1.000 0.667 CB 1.596 7 residues pruned to eliminate duplicates Z: 7 14.731 1.961 0.447 0.849 1.000 0.833 CB 1.570 7 residues pruned to eliminate duplicates Z: 9 10.296 1.999 0.368 0.577 0.750 0.500 N 1.648 9 residues pruned to eliminate duplicates Z: 9 12.152 1.928 0.554 0.635 0.750 0.250 N 1.684 9 residues pruned to eliminate duplicates Z: 8 4.506 1.827 0.402 0.298 0.571 0.143 CB 1.458 5 residues pruned to eliminate duplicates Z: 6 3.638 1.598 0.559 0.391 0.800 0.600 O 0.916 Z: 6 3.807 1.844 0.411 0.290 0.600 0.200 N 1.380 6 residues pruned to eliminate duplicates Z: 8 5.667 1.752 0.768 0.436 0.714 0.286 N 1.034 7 residues pruned to eliminate duplicates Z: 10 13.369 1.773 0.372 0.893 1.000 0.889 O 1.315 7 residues pruned to eliminate duplicates Z: 10 11.153 1.816 0.319 0.827 0.889 0.778 O 1.315 10 residues pruned to eliminate duplicates Z: 6 3.939 1.889 -0.134 0.443 0.800 0.600 N 1.427 6 residues pruned to eliminate duplicates Z: 9 7.324 2.025 0.197 0.336 0.875 0.375 N 1.460 9 residues pruned to eliminate duplicates Z: 7 6.027 2.252 -0.077 0.437 0.833 0.500 N 1.515 7 residues pruned to eliminate duplicates Z: 11 5.155 1.660 0.226 0.261 0.800 0.400 CB 1.316 Z: 7 3.846 1.400 0.537 0.335 0.833 0.333 N 1.049 7 residues pruned to eliminate duplicates Z: 8 3.985 1.611 0.384 0.257 0.714 0.429 N 1.248 8 residues pruned to eliminate duplicates Z: 9 3.086 1.769 -0.004 0.286 0.750 0.250 CB 1.051 9 residues pruned to eliminate duplicates Z: 15 5.998 1.771 0.048 0.206 0.929 0.429 CB 1.318 15 residues pruned to eliminate duplicates Z: 7 3.069 1.617 -0.062 0.383 0.833 0.667 CB 1.123 Z: 8 3.325 1.700 0.312 0.399 0.571 0.143 O 1.098 Z: 10 12.493 1.805 0.366 0.806 1.000 0.667 CB 1.293 18 residues pruned to eliminate duplicates Z: 12 9.802 1.888 0.431 0.457 0.818 0.182 CB 1.397 7 residues pruned to eliminate duplicates Z: 9 10.541 1.531 0.506 0.852 0.875 0.625 CA 1.367 9 residues pruned to eliminate duplicates Z: 12 9.574 1.906 0.321 0.452 0.818 0.455 CB 1.472 12 residues pruned to eliminate duplicates Z: 16 8.957 1.922 0.084 0.519 0.867 0.467 CB 1.257 16 residues pruned to eliminate duplicates Z: 15 10.022 1.901 0.251 0.518 0.857 0.357 CB 1.291 14 residues pruned to eliminate duplicates Z: 8 11.108 1.905 0.577 0.746 1.000 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 13 13.077 1.926 0.216 0.665 1.000 0.667 CB 1.384 25 residues pruned to eliminate duplicates Z: 6 4.239 2.022 -0.177 0.404 0.800 0.600 N 1.576 6 residues pruned to eliminate duplicates Z: 7 3.639 2.143 0.027 0.168 0.667 0.500 CB 1.515 Z: 6 3.331 1.969 0.107 0.305 0.600 0.200 CB 1.414 7 residues pruned to eliminate duplicates Z: 6 3.004 1.171 0.809 0.647 0.800 0.600 CB 0.691 Z: 6 7.656 1.751 0.594 0.674 1.000 0.600 O 1.045 Z: 6 4.738 1.483 0.540 0.632 1.000 0.600 O 0.819 6 residues pruned to eliminate duplicates Z: 7 5.200 1.854 0.421 0.414 0.833 0.333 CB 1.058 Z: 6 2.683 1.593 -0.134 0.616 0.800 0.400 O 0.974 6 residues pruned to eliminate duplicates Z: 10 6.436 1.892 0.500 0.324 0.778 0.556 CB 1.179 Z: 6 2.607 1.814 -0.006 0.400 0.800 0.200 CB 0.898 6 residues pruned to eliminate duplicates Z: 9 3.017 1.628 0.471 0.241 0.625 0.000 N 0.962 7 residues pruned to eliminate duplicates Z: 6 11.606 2.178 0.290 0.734 1.000 0.400 CB 1.497 10 residues pruned to eliminate duplicates Z: 7 12.678 2.073 0.596 0.613 1.000 0.333 CB 1.406 18 residues pruned to eliminate duplicates Z: 6 6.891 2.023 0.702 0.603 0.600 0.400 CB 1.353 6 residues pruned to eliminate duplicates Z: 21 8.359 1.915 0.313 0.329 0.700 0.450 CB 1.281 11 residues pruned to eliminate duplicates Z: 9 3.630 1.731 0.616 0.603 0.750 0.125 CB 0.555 9 residues pruned to eliminate duplicates Z: 17 9.032 1.811 0.495 0.320 0.750 0.312 CB 1.356 20 residues pruned to eliminate duplicates Z: 6 6.878 1.953 0.091 0.651 0.800 0.600 N 1.567 6 residues pruned to eliminate duplicates Z: 12 7.451 1.902 0.404 0.338 0.636 0.364 N 1.579 12 residues pruned to eliminate duplicates Z: 7 5.174 1.787 0.129 0.265 1.000 0.000 CB 1.369 5 residues pruned to eliminate duplicates 6 1.705 1.290 0.045 0.173 0.800 0.000 CB 1.050 ? Z: 6 3.838 1.521 0.340 0.315 1.000 0.600 N 1.033 Z: 8 5.636 1.676 0.302 0.547 0.714 0.429 N 1.306 13 residues pruned to eliminate duplicates Z: 6 2.333 1.668 0.494 0.229 0.600 0.200 N 0.957 6 residues pruned to eliminate duplicates Z: 13 5.572 1.610 0.521 0.185 0.833 0.333 CB 1.151 13 residues pruned to eliminate duplicates Z: 10 4.488 1.806 0.155 0.325 0.778 0.333 CB 1.117 10 residues pruned to eliminate duplicates Z: 10 6.268 1.926 0.112 0.310 0.778 0.444 CB 1.548 12 residues pruned to eliminate duplicates Z: 9 9.510 1.696 0.347 0.685 1.000 0.500 O 1.241 11 residues pruned to eliminate duplicates Z: 7 6.002 1.577 0.033 0.712 1.000 0.667 N 1.241 7 residues pruned to eliminate duplicates Z: 14 7.708 1.785 0.073 0.441 0.846 0.385 CB 1.401 12 residues pruned to eliminate duplicates Z: 7 6.125 1.590 0.467 0.660 0.833 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 9 6.518 1.862 0.535 0.332 0.875 0.250 CB 1.107 Z: 10 8.438 2.017 0.634 0.442 0.667 0.222 CB 1.358 9 residues pruned to eliminate duplicates Z: 14 8.098 1.845 0.241 0.333 0.769 0.385 CB 1.530 10 residues pruned to eliminate duplicates Z: 9 9.631 1.969 0.707 0.427 0.750 0.250 CB 1.457 9 residues pruned to eliminate duplicates Z: 14 7.310 1.865 0.120 0.395 0.769 0.154 CB 1.410 14 residues pruned to eliminate duplicates Z: 13 10.297 1.927 0.417 0.323 0.917 0.333 CB 1.444 33 residues pruned to eliminate duplicates Z: 6 5.714 1.928 0.914 0.446 0.600 0.400 N 1.219 6 residues pruned to eliminate duplicates 6 1.922 2.018 0.407 0.179 0.400 0.400 CB 1.114 ? Z: 13 8.036 2.006 0.193 0.549 0.750 0.250 CB 1.232 13 residues pruned to eliminate duplicates Z: 12 13.017 2.048 0.400 0.649 0.727 0.545 CB 1.638 12 residues pruned to eliminate duplicates Z: 11 16.153 2.038 0.810 0.677 0.800 0.600 CB 1.471 11 residues pruned to eliminate duplicates Z: 12 17.869 2.120 0.422 0.727 0.909 0.727 CB 1.602 11 residues pruned to eliminate duplicates Z: 12 16.036 2.013 0.640 0.728 0.818 0.545 CB 1.458 12 residues pruned to eliminate duplicates Z: 10 17.863 2.082 0.578 0.812 0.889 0.667 CB 1.555 11 residues pruned to eliminate duplicates Z: 10 19.338 2.155 0.564 0.856 0.889 0.667 CB 1.586 12 residues pruned to eliminate duplicates Z: 11 15.347 2.060 0.221 0.781 1.000 0.700 CB 1.506 Z: 12 18.002 2.068 0.386 0.799 0.909 0.818 CB 1.604 21 residues pruned to eliminate duplicates Z: 7 6.086 1.747 0.271 0.635 0.667 0.333 N 1.479 Z: 8 6.807 1.614 0.203 0.653 0.857 0.429 N 1.341 7 residues pruned to eliminate duplicates Z: 7 5.671 1.758 -0.033 0.626 0.833 0.667 CB 1.452 7 residues pruned to eliminate duplicates Z: 9 4.535 1.656 0.176 0.545 0.875 0.500 CB 0.900 9 residues pruned to eliminate duplicates Z: 6 5.096 1.796 0.210 0.421 0.800 0.200 N 1.424 6 residues pruned to eliminate duplicates 225 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 10 D: 6 E: 6 F: 10 G: 12 H: 7 I: 9 J: 15 K: 13 L: 6 M: 9 N: 10 O: 10 P: 10 Q: 6 R: 7 S: 16 T: 11 U: 13 V: 12 W: 7 CC for partial structure against native data = 13.97 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.426, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.487, Connect. = 0.596 for dens.mod. cycle 2 = 0.300, Contrast = 0.534, Connect. = 0.636 for dens.mod. cycle 3 = 0.300, Contrast = 0.538, Connect. = 0.646 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.653 for dens.mod. cycle 5 = 0.300, Contrast = 0.541, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.543, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.544, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.544, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2513 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 624 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 3.413 1.523 0.221 0.327 0.643 0.357 CB 0.923 B: 8 6.134 1.958 0.454 0.502 0.714 0.429 CB 1.138 C: 7 7.364 1.727 0.359 0.822 1.000 0.500 CB 0.969 D: 8 10.189 1.894 0.443 0.807 1.000 0.857 CB 1.079 E: 12 10.570 1.838 0.079 0.846 0.909 0.818 CB 1.313 F: 8 11.303 1.842 0.737 0.732 0.857 0.429 CB 1.265 G: 13 6.134 1.773 0.520 0.344 0.583 0.333 CB 1.335 H: 7 5.636 1.859 0.151 0.510 1.000 0.833 CB 1.065 I: 8 5.933 1.846 0.155 0.751 0.714 0.571 CB 1.177 J: 6 5.780 1.821 0.287 0.663 1.000 0.400 CB 0.948 K: 10 10.084 1.812 0.889 0.919 0.889 0.778 CB 0.779 9 residues pruned to eliminate duplicates L: 7 3.288 1.508 -0.084 0.724 0.833 0.500 CB 0.953 M: 9 11.065 1.934 0.335 0.874 0.875 0.750 CB 1.260 7 residues pruned to eliminate duplicates N: 10 8.368 1.877 0.268 0.760 0.778 0.556 CB 1.197 O: 9 11.131 1.796 0.382 0.874 1.000 0.750 CB 1.154 8 residues pruned to eliminate duplicates P: 6 5.745 1.872 0.065 0.569 0.800 0.600 N 1.507 Q: 7 5.195 1.903 0.179 0.660 0.833 0.667 CB 0.978 R: 7 4.315 2.012 0.097 0.662 1.000 0.333 CB 0.687 7 residues pruned to eliminate duplicates S: 9 7.939 1.668 0.453 0.750 0.875 0.500 CB 1.059 9 residues pruned to eliminate duplicates T: 6 5.911 1.589 0.125 0.826 1.000 0.800 CB 1.115 U: 8 13.767 1.836 0.965 0.702 0.857 0.571 O 1.400 8 residues pruned to eliminate duplicates V: 6 11.869 1.949 0.164 0.785 1.000 1.000 CA 1.821 6 residues pruned to eliminate duplicates W: 7 10.533 1.610 0.433 0.874 1.000 1.000 CB 1.357 X: 7 6.436 1.979 -0.030 0.563 0.833 0.667 CB 1.546 8 residues pruned to eliminate duplicates Y: 10 3.818 1.690 0.695 0.378 0.778 0.444 CB 0.651 Z: 6 3.930 1.802 0.587 0.687 0.600 0.600 CB 0.863 6 1.732 1.183 0.725 0.646 0.800 0.600 CB 0.414 ? Z: 7 5.742 1.800 0.123 0.351 1.000 0.833 O 1.362 Z: 6 10.036 1.483 0.936 0.662 1.000 0.600 O 1.345 Z: 6 5.040 1.673 0.186 0.478 0.800 0.400 CB 1.452 Z: 6 2.474 1.765 0.579 0.292 0.400 0.400 N 1.254 Z: 6 3.254 1.335 0.412 0.643 0.800 0.200 O 0.844 Z: 13 6.411 1.549 0.542 0.277 0.750 0.333 CB 1.329 Z: 6 7.074 1.890 0.564 0.728 0.800 0.600 CB 1.089 Z: 11 9.962 1.854 0.186 0.873 1.000 0.900 CB 1.043 Z: 9 4.161 1.474 0.349 0.388 0.875 0.500 CB 0.952 Z: 6 2.902 1.503 0.343 0.358 0.800 0.600 CB 0.936 Z: 9 7.555 1.936 0.306 0.410 0.750 0.625 CB 1.549 Z: 9 3.155 1.723 0.415 0.280 0.500 0.250 N 1.172 Z: 8 5.015 1.861 0.359 0.565 0.714 0.429 CB 0.986 Z: 7 5.136 1.547 0.922 0.378 0.667 0.333 CB 1.204 9 residues pruned to eliminate duplicates Z: 12 8.331 1.828 0.507 0.494 0.727 0.364 CB 1.262 Z: 6 6.912 1.423 0.622 0.748 1.000 0.600 N 1.073 Z: 10 10.060 1.720 0.505 0.841 1.000 0.667 CB 0.967 10 residues pruned to eliminate duplicates Z: 7 5.375 1.574 0.277 0.674 0.833 0.667 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 8.449 1.919 0.356 0.507 1.000 0.600 CB 1.442 6 residues pruned to eliminate duplicates Z: 11 14.247 1.719 0.703 0.841 0.900 0.700 CB 1.275 Z: 7 2.326 1.723 0.475 0.189 0.500 0.333 CB 1.084 Z: 6 5.442 1.510 0.471 0.845 1.000 0.800 CB 0.815 Z: 7 2.678 1.755 0.409 0.533 0.667 0.500 CB 0.642 Z: 8 6.865 1.864 0.228 0.425 0.857 0.286 CB 1.430 Z: 8 13.697 1.702 0.648 0.867 1.000 0.429 O 1.350 Z: 7 7.936 1.498 0.527 0.890 1.000 1.000 CB 1.019 7 residues pruned to eliminate duplicates Z: 9 13.409 1.885 0.500 0.847 1.000 0.625 CB 1.245 10 residues pruned to eliminate duplicates Z: 7 2.480 1.879 -0.348 0.403 1.000 0.667 CB 0.915 Z: 6 3.083 1.632 0.124 0.372 0.800 0.600 N 1.077 Z: 6 4.421 1.882 0.045 0.357 0.800 0.600 N 1.466 Z: 6 7.739 1.710 0.277 0.806 1.000 0.400 CB 1.214 Z: 10 2.128 1.713 0.159 0.162 0.444 0.222 CB 1.214 Z: 7 5.683 1.681 0.315 0.722 0.833 0.667 CB 1.030 Z: 9 11.238 1.821 0.255 0.751 1.000 0.500 CB 1.389 8 residues pruned to eliminate duplicates Z: 7 7.134 1.506 0.495 0.762 1.000 0.833 CB 1.025 Z: 13 7.574 1.661 0.351 0.787 0.833 0.667 CB 0.908 13 residues pruned to eliminate duplicates Z: 6 2.662 1.509 0.790 0.297 0.600 0.400 CB 0.922 Z: 7 2.246 1.620 0.041 0.239 1.000 0.500 CB 0.735 Z: 9 10.709 1.895 0.222 0.872 1.000 1.000 CB 1.192 9 residues pruned to eliminate duplicates Z: 12 6.287 1.701 0.153 0.659 0.727 0.545 CB 1.147 12 residues pruned to eliminate duplicates Z: 9 4.465 1.664 0.466 0.290 0.750 0.500 CB 1.092 Z: 9 14.475 1.774 0.764 0.769 1.000 0.625 O 1.289 Z: 6 4.341 1.533 0.655 0.448 0.800 0.400 CB 1.010 Z: 11 7.390 1.723 0.503 0.775 0.600 0.500 CB 1.180 Z: 6 7.872 1.639 0.438 0.807 0.800 0.800 CB 1.429 Z: 10 10.981 1.766 0.669 0.775 0.889 0.667 CB 1.096 9 residues pruned to eliminate duplicates Z: 7 3.074 1.551 0.281 0.250 0.667 0.333 N 1.263 Z: 9 5.227 1.860 0.169 0.426 0.750 0.375 CB 1.225 7 residues pruned to eliminate duplicates Z: 8 7.736 1.757 0.500 0.776 0.714 0.429 CB 1.217 8 residues pruned to eliminate duplicates Z: 7 4.132 1.422 0.712 0.279 0.833 0.333 CB 1.067 Z: 12 9.756 1.715 0.449 0.843 1.000 0.727 CB 0.881 13 residues pruned to eliminate duplicates Z: 10 5.865 1.560 0.354 0.636 0.778 0.556 CB 1.047 10 residues pruned to eliminate duplicates Z: 12 11.822 1.756 0.168 0.863 1.000 0.818 CB 1.275 12 residues pruned to eliminate duplicates Z: 6 4.717 1.580 0.543 0.576 0.800 0.200 O 1.005 6 residues pruned to eliminate duplicates Z: 6 2.459 1.451 0.332 0.287 0.800 0.400 CB 0.904 Z: 6 7.496 1.720 0.940 0.822 0.800 0.400 CB 0.950 5 residues pruned to eliminate duplicates Z: 8 2.837 1.495 0.277 0.258 0.714 0.429 CB 1.037 13 residues pruned to eliminate duplicates Z: 6 2.236 1.524 0.019 0.487 0.600 0.600 O 1.088 Z: 12 3.625 1.528 0.118 0.349 0.727 0.273 CB 1.036 11 residues pruned to eliminate duplicates Z: 7 11.848 1.800 1.064 0.658 0.833 0.667 O 1.349 7 residues pruned to eliminate duplicates Z: 10 4.518 1.595 0.267 0.398 0.778 0.333 CB 1.066 Z: 12 5.065 1.506 0.571 0.218 0.727 0.727 CB 1.237 6 residues pruned to eliminate duplicates Z: 7 2.936 1.311 0.748 0.246 0.667 0.500 CB 1.052 Z: 6 2.710 1.608 0.123 0.289 0.800 0.400 N 1.062 Z: 6 3.264 1.221 0.717 0.747 0.800 0.800 O 0.698 Z: 11 10.842 1.918 0.536 0.769 0.700 0.600 CB 1.309 9 residues pruned to eliminate duplicates Z: 11 14.888 1.928 0.384 0.864 1.000 0.900 CB 1.294 9 residues pruned to eliminate duplicates Z: 8 2.129 1.448 0.477 0.299 0.571 0.286 O 0.823 Z: 7 4.074 1.482 0.115 0.547 1.000 0.500 CB 0.962 8 1.934 1.546 0.159 0.300 0.714 0.571 CB 0.714 ? Z: 13 13.203 1.955 0.358 0.714 0.917 0.667 CB 1.290 13 residues pruned to eliminate duplicates Z: 6 2.323 1.925 0.635 0.312 0.400 0.400 CB 1.015 Z: 7 5.320 1.747 0.545 0.523 0.667 0.167 CB 1.180 Z: 10 4.144 1.658 0.328 0.397 0.667 0.444 CB 1.050 Z: 9 7.605 1.830 0.073 0.603 0.875 0.875 CB 1.418 10 residues pruned to eliminate duplicates Z: 7 2.345 1.598 0.783 0.213 0.667 0.333 CB 0.707 Z: 6 4.109 1.682 -0.169 0.841 1.000 0.600 CB 0.981 Z: 6 3.917 1.412 0.053 0.794 1.000 0.800 O 0.910 Z: 9 10.753 1.919 0.541 0.826 0.875 0.750 CB 1.108 7 residues pruned to eliminate duplicates Z: 6 7.943 1.840 -0.018 0.724 1.000 0.600 CB 1.605 Z: 8 3.868 1.410 0.607 0.193 0.857 0.429 CB 1.086 9 1.432 1.060 0.426 0.248 0.500 0.375 N 0.895 ? Z: 12 3.351 1.392 0.336 0.212 0.727 0.455 CB 1.050 9 residues pruned to eliminate duplicates Z: 8 2.914 1.557 0.541 0.788 0.429 0.286 CB 0.832 8 residues pruned to eliminate duplicates Z: 6 2.776 1.314 0.260 0.299 0.800 0.600 CB 1.172 Z: 7 2.833 1.375 0.060 0.404 1.000 0.500 CB 0.878 Z: 12 3.817 1.690 0.165 0.222 0.727 0.273 N 1.113 Z: 9 3.485 1.699 0.085 0.257 0.750 0.500 CB 1.178 Z: 6 4.905 1.608 0.331 0.693 1.000 0.600 CB 0.860 Z: 6 7.607 1.854 0.281 0.473 1.000 0.600 O 1.471 Z: 6 2.819 1.711 0.385 0.529 0.600 0.400 CB 0.861 Z: 9 2.590 1.500 0.253 0.252 0.625 0.250 N 1.037 Z: 6 3.608 1.630 0.615 0.390 0.600 0.400 N 1.148 Z: 6 3.280 1.355 0.861 0.739 0.800 0.600 CB 0.587 Z: 12 6.372 1.731 0.276 0.536 0.909 0.364 CB 0.924 8 residues pruned to eliminate duplicates Z: 9 7.128 1.678 0.336 0.696 1.000 0.500 CB 0.940 Z: 7 10.725 1.818 0.498 0.732 1.000 0.500 CB 1.305 7 residues pruned to eliminate duplicates Z: 8 2.787 1.257 0.315 0.214 0.857 0.571 CB 1.041 Z: 7 3.192 1.787 -0.157 0.808 1.000 0.833 CB 0.662 Z: 10 4.831 1.673 0.250 0.311 0.667 0.556 O 1.424 6 residues pruned to eliminate duplicates Z: 7 3.184 1.290 0.377 0.366 1.000 0.500 N 0.846 Z: 6 6.478 1.875 0.405 0.717 0.800 0.400 CB 1.130 Z: 8 6.055 1.550 0.882 0.359 0.714 0.286 CB 1.279 Z: 9 5.212 1.872 0.478 0.358 0.625 0.375 CB 1.242 Z: 8 5.904 1.592 0.701 0.546 0.857 0.571 O 0.919 Z: 13 5.176 1.790 0.106 0.242 0.750 0.667 CB 1.357 13 residues pruned to eliminate duplicates Z: 16 5.334 1.554 0.272 0.213 0.800 0.533 N 1.221 10 residues pruned to eliminate duplicates Z: 6 2.489 1.325 0.570 0.336 0.800 0.400 N 0.800 Z: 8 8.030 1.660 0.109 0.752 1.000 0.714 O 1.316 8 residues pruned to eliminate duplicates Z: 9 7.504 1.852 0.367 0.770 0.750 0.375 CB 1.101 Z: 6 2.622 1.354 0.633 0.292 0.800 0.600 N 0.836 Z: 7 8.552 1.616 0.409 0.879 0.833 0.833 O 1.334 7 residues pruned to eliminate duplicates Z: 13 4.336 1.571 0.542 0.237 0.750 0.583 CB 0.935 Z: 7 5.292 1.577 0.297 0.527 0.833 0.500 O 1.235 Z: 7 2.286 1.200 0.677 0.231 0.667 0.333 O 0.951 Z: 7 3.457 1.446 0.363 0.272 1.000 0.500 CB 0.927 6 1.239 1.740 -0.075 0.177 0.400 0.400 N 1.272 ? Z: 7 3.428 1.641 -0.066 0.399 1.000 0.667 CB 1.016 Z: 12 4.644 1.518 0.638 0.270 0.727 0.273 CB 1.005 Z: 9 3.744 1.400 1.066 0.337 0.750 0.375 CB 0.730 Z: 9 4.087 1.403 0.582 0.378 0.875 0.625 CB 0.848 Z: 7 7.025 1.690 0.260 0.718 1.000 0.833 N 1.107 Z: 9 12.111 1.754 0.771 0.821 0.875 0.750 CB 1.193 8 residues pruned to eliminate duplicates Z: 6 2.393 1.358 0.419 0.290 0.800 0.400 CB 0.880 6 1.474 1.385 0.151 0.286 0.600 0.200 CB 0.876 ? Z: 11 17.260 1.915 0.819 0.764 0.900 0.700 CB 1.377 10 residues pruned to eliminate duplicates Z: 6 2.084 1.301 0.191 0.343 0.800 0.400 CB 0.891 Z: 8 2.777 1.729 0.047 0.203 0.714 0.286 O 1.155 7 residues pruned to eliminate duplicates Z: 11 3.163 1.409 0.577 0.334 0.700 0.400 N 0.771 6 1.637 1.103 0.466 0.326 0.800 0.400 CB 0.686 ? Z: 7 2.652 1.360 0.352 0.365 0.833 0.500 N 0.817 Z: 10 4.855 1.491 0.632 0.214 0.778 0.333 N 1.198 7 residues pruned to eliminate duplicates Z: 6 4.521 1.790 -0.194 0.604 0.800 0.400 N 1.586 Z: 15 4.573 1.657 0.483 0.196 0.643 0.214 N 1.111 Z: 6 4.009 1.789 0.598 0.345 0.800 0.200 N 0.927 Z: 10 12.015 1.801 0.321 0.782 1.000 0.556 CB 1.313 12 residues pruned to eliminate duplicates 6 1.466 1.303 0.234 0.289 0.600 0.400 CB 0.861 ? Z: 6 4.483 1.747 0.682 0.319 0.800 0.400 CB 1.042 6 1.552 1.260 0.527 0.100 0.800 0.200 O 0.752 ? Z: 7 3.177 1.501 0.241 0.401 0.833 0.667 N 0.927 Using tripeptides from previous cycle as seeds Z: 6 4.953 1.670 0.593 0.686 0.600 0.400 CB 1.170 Z: 11 7.733 1.782 0.410 0.622 0.700 0.400 CB 1.240 18 residues pruned to eliminate duplicates Z: 7 3.694 1.861 0.124 0.457 0.667 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 9 8.140 2.049 0.421 0.441 0.625 0.250 CB 1.681 9 residues pruned to eliminate duplicates Z: 9 7.374 1.927 0.524 0.418 0.750 0.125 CB 1.289 9 residues pruned to eliminate duplicates Z: 9 11.175 1.966 0.543 0.598 0.750 0.375 N 1.582 10 residues pruned to eliminate duplicates Z: 6 2.766 1.408 0.584 0.352 0.600 0.000 N 1.084 Z: 9 17.959 1.974 0.958 0.752 1.000 0.750 CB 1.312 18 residues pruned to eliminate duplicates Z: 10 14.733 1.722 0.959 0.777 0.889 0.667 N 1.283 10 residues pruned to eliminate duplicates Z: 9 16.465 1.988 0.938 0.605 1.000 0.625 CB 1.368 9 residues pruned to eliminate duplicates Z: 9 10.039 1.948 0.795 0.542 0.750 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 12 9.658 1.797 0.525 0.594 0.727 0.545 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 14.410 1.708 0.891 0.825 1.000 0.800 CB 1.065 11 residues pruned to eliminate duplicates Z: 9 18.773 2.000 0.859 0.775 1.000 0.750 CB 1.400 10 residues pruned to eliminate duplicates Z: 6 4.537 1.417 0.276 0.466 1.000 0.200 CB 1.162 Z: 7 2.704 1.471 0.275 0.204 0.667 0.000 O 1.254 Z: 7 3.915 1.344 0.397 0.504 0.833 0.500 N 1.017 5 residues pruned to eliminate duplicates Z: 6 2.979 1.240 0.642 0.580 0.800 0.200 N 0.758 Z: 6 4.066 1.393 0.196 0.485 1.000 0.400 CB 1.107 6 residues pruned to eliminate duplicates Z: 6 2.955 1.509 0.010 0.244 1.000 0.800 N 1.165 6 residues pruned to eliminate duplicates Z: 6 2.585 1.640 -0.013 0.244 0.800 0.800 CB 1.200 Z: 9 8.537 1.830 0.606 0.439 0.750 0.500 CB 1.459 18 residues pruned to eliminate duplicates Z: 11 14.509 1.860 0.356 0.847 1.000 0.700 CB 1.351 13 residues pruned to eliminate duplicates Z: 12 13.728 1.856 0.231 0.862 1.000 1.000 CB 1.329 10 residues pruned to eliminate duplicates Z: 12 14.902 1.835 0.412 0.872 1.000 0.909 CB 1.264 12 residues pruned to eliminate duplicates Z: 12 10.865 1.851 0.119 0.850 0.909 0.727 CB 1.288 12 residues pruned to eliminate duplicates Z: 7 6.476 1.842 0.119 0.577 1.000 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 10 6.341 1.788 0.266 0.528 0.778 0.667 CB 1.168 10 residues pruned to eliminate duplicates Z: 8 4.682 1.488 0.431 0.606 0.857 0.714 CB 0.876 7 residues pruned to eliminate duplicates Z: 7 7.395 1.736 0.579 0.534 1.000 1.000 CB 1.065 Z: 9 10.051 1.796 0.566 0.748 0.875 0.750 CB 1.157 9 residues pruned to eliminate duplicates Z: 7 6.496 1.814 0.685 0.625 0.833 0.333 CB 0.926 Z: 8 5.305 1.701 0.176 0.647 0.857 0.429 CB 1.020 8 residues pruned to eliminate duplicates Z: 9 4.632 1.633 0.368 0.395 0.625 0.375 CB 1.311 16 residues pruned to eliminate duplicates Z: 11 8.901 1.680 0.384 0.645 1.000 0.700 CB 1.058 16 residues pruned to eliminate duplicates Z: 9 7.578 1.681 0.386 0.663 1.000 0.500 CB 0.989 9 residues pruned to eliminate duplicates Z: 9 2.144 1.708 0.278 0.258 0.500 0.125 CB 0.916 9 residues pruned to eliminate duplicates Z: 10 5.198 1.659 0.186 0.295 0.889 0.556 CB 1.247 Z: 6 3.921 1.423 0.523 0.339 0.800 0.600 CA 1.205 6 residues pruned to eliminate duplicates Z: 9 5.784 1.931 -0.132 0.511 0.750 0.500 O 1.608 13 residues pruned to eliminate duplicates Z: 6 2.657 1.455 -0.111 0.438 1.000 0.800 O 0.980 6 residues pruned to eliminate duplicates Z: 10 7.384 1.997 -0.114 0.553 0.889 0.556 CB 1.487 13 residues pruned to eliminate duplicates Z: 14 11.037 1.763 0.480 0.824 0.923 0.692 CB 0.959 9 residues pruned to eliminate duplicates Z: 10 8.164 1.775 0.257 0.728 0.889 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 4.734 1.731 0.057 0.597 0.778 0.444 CB 1.012 10 residues pruned to eliminate duplicates Z: 9 6.739 1.738 0.599 0.424 0.750 0.500 CB 1.237 9 residues pruned to eliminate duplicates Z: 8 6.134 1.858 -0.050 0.731 0.857 0.429 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 6.959 1.803 0.259 0.552 0.875 0.500 N 1.177 9 residues pruned to eliminate duplicates Z: 13 7.597 1.747 0.245 0.506 0.750 0.417 N 1.337 13 residues pruned to eliminate duplicates Z: 12 10.190 1.695 0.364 0.702 0.818 0.545 N 1.351 12 residues pruned to eliminate duplicates Z: 13 11.492 1.853 0.507 0.728 1.000 0.583 CB 0.968 21 residues pruned to eliminate duplicates Z: 11 8.307 1.765 0.412 0.845 0.900 0.800 CB 0.870 10 residues pruned to eliminate duplicates Z: 10 10.035 1.910 0.567 0.833 0.889 0.556 CB 0.944 10 residues pruned to eliminate duplicates Z: 8 9.896 1.612 0.656 0.752 0.857 0.714 CB 1.306 8 residues pruned to eliminate duplicates Z: 7 6.749 1.573 0.921 0.558 0.833 0.667 CB 1.035 Z: 6 11.882 1.702 0.545 0.850 1.000 1.000 CB 1.497 7 residues pruned to eliminate duplicates Z: 6 9.705 1.685 0.419 0.798 1.000 1.000 O 1.399 6 residues pruned to eliminate duplicates Z: 8 14.342 2.164 0.408 0.625 1.000 0.714 CB 1.581 16 residues pruned to eliminate duplicates Z: 7 16.967 2.236 0.243 0.850 1.000 1.000 CB 1.846 8 residues pruned to eliminate duplicates Z: 7 16.105 2.207 0.254 0.883 1.000 0.833 CB 1.718 7 residues pruned to eliminate duplicates Z: 8 10.923 2.019 0.333 0.773 0.857 0.714 CB 1.406 8 residues pruned to eliminate duplicates Z: 9 11.363 2.066 0.187 0.580 1.000 0.625 CB 1.517 7 residues pruned to eliminate duplicates Z: 10 16.377 2.060 0.532 0.679 0.889 0.667 CB 1.651 9 residues pruned to eliminate duplicates Z: 7 9.526 1.893 0.497 0.650 0.833 0.500 O 1.432 Z: 6 8.772 1.812 0.190 0.740 1.000 0.800 O 1.468 6 residues pruned to eliminate duplicates Z: 11 8.867 1.810 0.209 0.751 0.800 0.600 O 1.280 8 residues pruned to eliminate duplicates Z: 8 10.523 1.880 0.226 0.853 1.000 1.000 O 1.276 8 residues pruned to eliminate duplicates Z: 9 10.120 1.913 0.079 0.846 1.000 0.750 CB 1.288 9 residues pruned to eliminate duplicates Z: 16 4.973 1.667 0.041 0.293 0.733 0.467 CB 1.273 Z: 6 2.016 1.604 0.371 0.100 0.600 0.200 O 1.139 Z: 6 2.433 1.562 0.501 0.366 0.600 0.400 O 0.893 5 residues pruned to eliminate duplicates Z: 10 11.207 1.950 0.269 0.766 0.889 0.444 CB 1.342 10 residues pruned to eliminate duplicates Z: 9 9.680 1.924 0.158 0.665 0.875 0.375 CB 1.506 9 residues pruned to eliminate duplicates Z: 15 10.564 1.969 0.187 0.640 0.857 0.500 CB 1.236 10 residues pruned to eliminate duplicates Z: 8 9.898 1.942 0.191 0.795 0.857 0.429 O 1.458 8 residues pruned to eliminate duplicates Z: 13 13.032 1.882 0.330 0.700 0.917 0.667 CB 1.366 15 residues pruned to eliminate duplicates Z: 10 16.810 1.940 0.474 0.818 1.000 0.556 CB 1.486 11 residues pruned to eliminate duplicates Z: 11 8.900 1.781 0.527 0.572 0.800 0.500 CB 1.207 11 residues pruned to eliminate duplicates Z: 16 11.116 1.756 0.363 0.572 0.933 0.400 CB 1.198 12 residues pruned to eliminate duplicates Z: 6 10.062 1.765 0.562 0.809 1.000 1.000 CB 1.247 7 residues pruned to eliminate duplicates Z: 7 9.688 1.670 0.681 0.702 1.000 0.833 CB 1.172 7 residues pruned to eliminate duplicates Z: 7 8.238 1.563 1.080 0.576 0.833 0.500 CB 1.154 6 residues pruned to eliminate duplicates Z: 7 12.678 1.741 1.271 0.638 0.833 0.500 O 1.381 7 residues pruned to eliminate duplicates Z: 7 2.316 1.576 0.029 0.508 0.833 0.667 CB 0.694 Z: 10 4.972 1.747 0.147 0.412 0.778 0.556 CB 1.165 6 residues pruned to eliminate duplicates Z: 8 6.412 1.452 0.458 0.743 0.857 0.286 CB 1.074 11 residues pruned to eliminate duplicates Z: 8 10.193 1.948 0.313 0.641 0.857 0.429 N 1.541 Z: 7 9.535 2.198 0.387 0.678 0.667 0.000 CB 1.627 6 residues pruned to eliminate duplicates Z: 6 15.869 2.402 0.506 0.774 1.000 0.400 CB 1.540 6 residues pruned to eliminate duplicates Z: 6 7.894 2.206 0.422 0.626 0.800 0.200 CB 1.250 6 residues pruned to eliminate duplicates Z: 16 9.166 1.965 0.439 0.352 0.667 0.267 CB 1.474 10 residues pruned to eliminate duplicates Z: 6 3.115 1.415 0.678 0.349 0.800 0.600 O 0.864 6 residues pruned to eliminate duplicates Z: 6 7.723 2.012 0.277 0.329 1.000 0.800 CB 1.621 9 residues pruned to eliminate duplicates Z: 6 9.146 2.104 0.165 0.572 1.000 0.800 CB 1.557 4 residues pruned to eliminate duplicates Z: 7 7.869 1.779 0.395 0.640 0.833 0.667 CB 1.362 7 residues pruned to eliminate duplicates Z: 23 8.387 1.861 0.260 0.317 0.727 0.364 CB 1.283 23 residues pruned to eliminate duplicates Z: 14 5.026 1.878 0.034 0.292 0.769 0.385 CB 1.179 14 residues pruned to eliminate duplicates Z: 8 4.546 1.259 0.727 0.412 1.000 0.429 CB 0.866 8 residues pruned to eliminate duplicates Z: 6 4.876 1.832 0.281 0.313 0.800 0.000 CB 1.429 6 residues pruned to eliminate duplicates Z: 10 5.389 1.892 0.018 0.332 0.778 0.333 O 1.442 Z: 7 6.704 1.977 -0.044 0.530 1.000 0.167 CB 1.406 7 residues pruned to eliminate duplicates Z: 14 6.442 1.682 -0.130 0.447 1.000 0.462 O 1.289 12 residues pruned to eliminate duplicates Z: 9 3.718 1.654 0.173 0.646 0.875 0.500 O 0.676 9 residues pruned to eliminate duplicates Z: 9 4.773 2.021 -0.030 0.425 0.625 0.500 O 1.489 9 residues pruned to eliminate duplicates Z: 9 7.040 1.956 0.084 0.569 0.750 0.500 CB 1.464 9 residues pruned to eliminate duplicates Z: 12 7.627 1.822 0.257 0.539 0.727 0.455 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 6.746 1.677 0.082 0.564 1.000 0.750 CB 1.236 9 residues pruned to eliminate duplicates Z: 13 7.929 1.862 0.219 0.507 0.833 0.500 CB 1.202 13 residues pruned to eliminate duplicates Z: 12 6.790 2.015 0.256 0.470 0.727 0.455 CB 1.146 8 residues pruned to eliminate duplicates Z: 7 3.061 1.630 0.391 0.715 0.833 0.500 N 0.544 Z: 7 4.356 1.645 0.898 0.460 0.667 0.500 N 0.890 7 residues pruned to eliminate duplicates Z: 9 8.000 1.767 0.502 0.636 0.875 0.500 N 1.072 7 residues pruned to eliminate duplicates Z: 8 2.415 1.275 0.196 0.350 1.000 0.286 CB 0.704 8 residues pruned to eliminate duplicates Z: 9 5.765 2.030 0.089 0.321 1.000 0.375 CB 1.124 5 residues pruned to eliminate duplicates Z: 10 18.610 2.086 0.601 0.886 0.889 0.667 CB 1.508 12 residues pruned to eliminate duplicates Z: 13 15.822 1.857 0.534 0.798 0.917 0.583 CB 1.347 13 residues pruned to eliminate duplicates Z: 10 9.385 2.071 0.190 0.688 0.889 0.667 CB 1.202 10 residues pruned to eliminate duplicates Z: 10 13.073 2.079 0.397 0.652 1.000 0.889 CB 1.303 10 residues pruned to eliminate duplicates Z: 14 12.752 1.902 0.399 0.592 0.846 0.538 CB 1.438 14 residues pruned to eliminate duplicates Z: 12 17.558 2.029 0.447 0.744 1.000 0.818 CB 1.450 9 residues pruned to eliminate duplicates Z: 10 16.229 1.984 0.872 0.783 0.889 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 10 17.190 2.079 0.735 0.659 1.000 0.556 CB 1.371 10 residues pruned to eliminate duplicates Z: 14 14.013 1.854 0.462 0.665 0.923 0.769 CB 1.333 14 residues pruned to eliminate duplicates Z: 15 15.315 1.904 0.300 0.773 0.929 0.714 CB 1.398 15 residues pruned to eliminate duplicates Z: 7 3.699 1.716 0.289 0.511 0.500 0.500 O 1.350 Z: 9 6.168 1.563 0.252 0.678 0.750 0.500 N 1.261 7 residues pruned to eliminate duplicates Z: 7 6.010 1.689 0.112 0.586 0.833 0.500 CB 1.445 7 residues pruned to eliminate duplicates 269 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 12 E: 15 F: 6 G: 6 H: 7 I: 7 J: 11 K: 10 L: 6 M: 6 N: 7 O: 9 P: 16 Q: 14 R: 6 S: 10 T: 10 U: 16 V: 8 W: 16 X: 6 Y: 12 Z: 16 Z: 7 Z: 8 CC for partial structure against native data = 14.87 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.405, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.520, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.527, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.537, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.539, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.541, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.542, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2495 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 626 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.519 2.209 0.157 0.392 0.800 0.600 CB 1.354 B: 7 9.904 1.966 0.235 0.777 0.833 0.667 CB 1.565 C: 9 7.549 1.893 0.347 0.481 1.000 0.625 CB 1.068 8 residues pruned to eliminate duplicates D: 9 8.684 1.984 0.423 0.799 1.000 0.750 CB 0.837 E: 8 12.683 1.867 0.371 0.905 1.000 1.000 N 1.333 F: 7 8.767 1.927 0.144 0.743 1.000 0.667 CB 1.306 7 residues pruned to eliminate duplicates G: 7 10.263 1.910 0.033 0.876 1.000 1.000 O 1.544 H: 9 7.121 1.719 0.380 0.486 1.000 0.500 CB 1.077 I: 9 13.807 2.042 0.538 0.849 0.750 0.625 CB 1.536 J: 6 3.773 1.715 0.424 0.511 0.600 0.400 CB 1.140 K: 6 7.564 1.808 0.392 0.718 0.800 0.600 CB 1.380 L: 6 3.939 1.434 0.537 0.479 1.000 0.400 O 0.816 M: 8 6.747 1.782 0.131 0.729 0.857 0.714 O 1.201 N: 9 3.797 1.780 0.024 0.511 0.625 0.250 CB 1.166 9 residues pruned to eliminate duplicates O: 11 5.054 1.867 0.131 0.433 0.600 0.300 CB 1.352 P: 8 7.992 1.739 0.118 0.797 0.857 0.714 O 1.397 6 residues pruned to eliminate duplicates Q: 7 3.481 1.767 0.454 0.409 0.667 0.667 N 0.913 R: 8 8.500 1.856 0.101 0.580 1.000 0.571 CB 1.455 S: 10 5.902 1.788 0.467 0.499 0.556 0.556 N 1.351 T: 6 6.185 1.845 0.159 0.465 1.000 0.600 N 1.341 U: 7 7.470 1.625 0.480 0.682 1.000 0.667 CB 1.073 V: 8 6.594 1.731 0.263 0.727 0.857 0.714 CB 1.083 7 residues pruned to eliminate duplicates W: 6 5.964 1.394 1.084 0.715 0.800 0.800 CB 0.944 X: 8 4.604 1.927 0.223 0.363 0.714 0.429 CB 1.198 8 residues pruned to eliminate duplicates Y: 9 11.797 1.718 0.462 0.707 1.000 0.750 CB 1.376 Z: 8 6.832 1.953 -0.120 0.483 1.000 0.571 CB 1.529 6 residues pruned to eliminate duplicates Z: 6 2.620 1.732 0.137 0.296 0.600 0.400 CB 1.247 6 1.348 1.628 0.476 0.480 0.600 0.600 CB 0.427 ? Z: 10 6.077 1.800 0.158 0.366 0.889 0.333 CB 1.263 11 residues pruned to eliminate duplicates Z: 6 9.529 1.784 0.721 0.434 1.000 0.600 O 1.486 Z: 13 10.077 1.912 0.061 0.794 0.917 0.500 CB 1.209 Z: 7 2.803 1.861 0.266 0.353 0.667 0.333 CB 0.854 Z: 8 3.426 1.804 -0.105 0.370 0.714 0.571 CB 1.291 6 1.247 1.388 0.453 0.338 0.400 0.400 N 0.825 ? Z: 7 7.892 1.854 0.591 0.344 0.833 0.500 O 1.553 Z: 12 7.677 1.739 0.421 0.874 1.000 0.818 CB 0.682 12 residues pruned to eliminate duplicates Z: 11 3.777 1.607 0.088 0.324 0.800 0.200 CB 1.037 11 residues pruned to eliminate duplicates Z: 10 13.455 1.764 0.657 0.802 1.000 0.889 CB 1.179 8 residues pruned to eliminate duplicates Z: 7 2.570 1.717 0.253 0.298 0.833 0.333 CB 0.734 Z: 7 6.167 1.965 -0.060 0.663 1.000 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 12 4.834 1.775 0.090 0.510 0.636 0.455 CB 1.173 8 residues pruned to eliminate duplicates Z: 8 8.178 1.825 0.282 0.633 0.857 0.429 CB 1.361 Z: 9 11.051 1.904 0.400 0.748 0.875 0.750 CB 1.342 Z: 7 2.697 1.759 0.166 0.293 0.833 0.500 CB 0.813 Z: 9 9.886 1.673 0.384 0.813 1.000 0.875 CB 1.150 Z: 9 4.509 1.549 0.458 0.309 0.750 0.500 CB 1.163 6 residues pruned to eliminate duplicates Z: 12 5.288 1.714 0.361 0.275 0.727 0.182 CB 1.212 Z: 9 11.646 1.987 0.279 0.659 0.875 0.750 CB 1.598 7 residues pruned to eliminate duplicates Z: 9 9.961 1.805 0.530 0.670 0.875 0.625 CB 1.246 8 residues pruned to eliminate duplicates Z: 7 5.688 1.705 0.140 0.740 1.000 0.667 CB 0.964 Z: 9 5.864 1.732 0.214 0.472 0.750 0.500 CB 1.353 9 residues pruned to eliminate duplicates Z: 11 4.577 1.716 0.182 0.215 0.800 0.400 CB 1.248 17 residues pruned to eliminate duplicates Z: 15 10.445 1.679 0.218 0.689 0.857 0.500 CB 1.340 23 residues pruned to eliminate duplicates Z: 6 8.266 1.602 0.594 0.827 1.000 0.800 N 1.090 Z: 11 4.706 1.667 0.362 0.345 0.700 0.300 CB 1.108 11 residues pruned to eliminate duplicates Z: 6 2.569 1.404 0.421 0.697 0.600 0.400 CB 0.801 Z: 7 2.612 1.448 0.667 0.357 0.667 0.333 CB 0.773 Z: 7 13.993 1.953 0.692 0.796 1.000 0.500 CB 1.334 6 residues pruned to eliminate duplicates Z: 7 3.070 1.550 0.599 0.538 0.667 0.667 CB 0.730 Z: 6 2.826 1.478 0.167 0.759 0.800 0.800 CB 0.728 Z: 13 5.423 1.479 0.350 0.334 0.750 0.417 N 1.254 Z: 6 12.143 2.149 0.498 0.644 1.000 1.000 CB 1.475 7 residues pruned to eliminate duplicates Z: 13 6.851 1.751 0.139 0.650 0.833 0.583 CB 1.035 13 residues pruned to eliminate duplicates Z: 6 5.855 1.759 0.211 0.879 1.000 0.800 CB 0.892 Z: 6 3.563 1.229 0.366 0.677 1.000 0.600 N 0.806 Z: 6 8.020 1.814 0.710 0.650 0.800 0.600 CB 1.256 Z: 8 6.035 1.750 0.220 0.785 0.857 0.714 CB 0.971 Z: 9 5.514 1.745 0.339 0.323 0.750 0.500 CB 1.350 Z: 7 3.697 1.430 0.200 0.309 1.000 0.333 N 1.087 Z: 12 6.733 1.569 0.305 0.519 1.000 0.455 CB 0.973 Z: 9 3.667 1.587 0.190 0.294 0.750 0.625 CB 1.154 Z: 13 7.128 1.688 0.271 0.476 0.750 0.417 CB 1.310 10 residues pruned to eliminate duplicates Z: 6 6.439 1.823 0.611 0.576 0.800 0.600 N 1.139 Z: 7 3.301 1.503 0.352 0.214 0.833 0.333 O 1.115 Z: 8 6.180 1.711 0.396 0.322 0.857 0.429 N 1.389 Z: 9 7.991 1.463 0.624 0.570 0.875 0.375 N 1.270 Z: 10 3.739 1.414 0.482 0.423 0.778 0.444 CB 0.829 10 residues pruned to eliminate duplicates Z: 6 3.330 1.607 0.110 0.491 0.800 0.600 CB 1.053 Z: 8 3.348 1.553 0.348 0.457 0.714 0.286 CB 0.884 Z: 6 2.931 1.190 0.515 0.390 0.800 0.800 N 1.021 8 1.931 1.448 0.182 0.333 0.714 0.571 CB 0.717 ? Z: 7 3.790 1.808 0.194 0.297 0.833 0.500 CB 1.080 Z: 7 5.028 1.620 0.716 0.397 0.667 0.500 N 1.235 Z: 9 10.608 1.580 0.835 0.770 0.875 0.500 CB 1.164 Z: 7 9.158 1.948 0.555 0.500 0.833 0.667 CB 1.482 7 residues pruned to eliminate duplicates Z: 8 6.637 2.055 -0.071 0.703 1.000 0.571 CB 1.093 8 residues pruned to eliminate duplicates Z: 6 4.326 1.620 0.372 0.516 0.600 0.600 CB 1.427 Z: 6 3.285 1.407 0.794 0.299 0.800 0.600 CB 0.910 Z: 6 2.630 1.734 -0.031 0.444 0.600 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 9 3.855 1.195 0.453 0.733 0.875 0.750 CB 0.727 Z: 11 2.841 1.659 0.132 0.193 0.600 0.400 CB 1.151 Z: 7 2.842 1.492 0.133 0.490 0.833 0.500 N 0.832 Z: 6 3.473 1.748 0.400 0.421 0.600 0.400 CB 1.148 Z: 7 2.951 1.571 0.313 0.176 0.667 0.500 O 1.296 Z: 7 2.347 1.590 0.159 0.317 0.833 0.833 CB 0.764 Z: 8 4.375 1.654 0.051 0.815 1.000 0.714 CB 0.723 8 residues pruned to eliminate duplicates Z: 6 8.178 1.769 0.515 0.663 1.000 0.600 CB 1.173 Z: 8 7.790 1.966 0.121 0.547 0.857 0.571 CB 1.489 6 1.449 1.522 0.281 0.253 0.400 0.200 N 1.103 ? Z: 6 7.262 1.870 0.231 0.453 1.000 0.800 O 1.480 Z: 10 5.720 1.526 0.402 0.372 0.778 0.333 N 1.314 Z: 6 2.527 1.435 0.752 0.363 0.600 0.600 N 0.868 Z: 14 4.557 1.469 0.728 0.283 0.692 0.538 CB 0.918 Z: 6 3.733 1.539 0.965 0.300 0.600 0.400 CB 1.150 Z: 10 3.365 1.761 0.426 0.317 0.667 0.333 CB 0.821 Z: 12 6.293 1.637 0.344 0.715 0.727 0.545 N 0.976 10 residues pruned to eliminate duplicates Z: 6 3.070 1.561 0.174 0.565 0.800 0.600 CB 0.879 Z: 9 2.781 1.555 0.401 0.224 0.500 0.250 CB 1.246 Z: 9 2.687 1.753 -0.245 0.318 0.750 0.625 CB 1.171 Z: 7 3.293 1.611 0.715 0.270 0.500 0.333 N 1.264 Z: 6 3.399 1.518 0.131 0.335 1.000 0.600 CB 1.061 Z: 7 2.525 1.235 0.608 0.580 0.667 0.333 N 0.721 Z: 8 6.603 1.710 0.253 0.651 0.857 0.571 CB 1.180 20 residues pruned to eliminate duplicates Z: 8 11.105 1.884 0.331 0.716 0.857 0.857 CB 1.606 8 residues pruned to eliminate duplicates Z: 6 5.398 1.585 0.090 0.863 1.000 0.600 N 1.025 Z: 15 4.074 1.537 0.311 0.207 0.643 0.500 CB 1.189 Z: 9 2.840 1.439 0.504 0.482 0.625 0.375 CB 0.756 6 residues pruned to eliminate duplicates Z: 8 2.309 1.211 0.499 0.254 0.714 0.429 C 0.893 Z: 14 12.048 1.826 0.357 0.633 0.923 0.538 CB 1.289 14 residues pruned to eliminate duplicates Z: 9 8.413 1.684 0.315 0.843 0.875 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 6 2.770 1.233 0.642 0.758 1.000 0.600 N 0.486 Z: 13 4.093 1.606 0.272 0.352 0.667 0.250 CB 1.018 Z: 11 10.298 1.771 0.571 0.758 0.900 0.500 CB 1.033 Z: 9 6.817 1.594 0.150 0.778 1.000 0.875 CB 1.029 Z: 8 5.330 1.643 0.138 0.792 1.000 0.714 CB 0.834 8 residues pruned to eliminate duplicates Z: 7 8.790 1.388 0.746 0.764 1.000 0.500 O 1.170 Z: 7 3.534 1.600 0.125 0.405 0.667 0.500 CB 1.329 Z: 6 2.835 1.520 0.499 0.285 0.600 0.600 N 1.182 Z: 10 4.831 1.574 0.656 0.445 0.667 0.444 CB 0.981 Z: 6 3.223 1.530 0.369 0.512 1.000 0.600 CB 0.680 Z: 13 7.932 1.712 0.611 0.351 0.833 0.500 CB 1.172 12 residues pruned to eliminate duplicates Z: 7 3.402 1.510 0.481 0.297 0.833 0.333 CB 0.935 6 1.217 1.130 0.032 0.378 1.000 0.400 C 0.531 ? Z: 9 3.385 1.546 0.328 0.262 0.750 0.625 O 1.020 Z: 6 2.343 1.388 0.458 0.451 0.800 0.600 CB 0.681 Z: 13 5.452 1.589 1.076 0.304 0.583 0.417 CB 1.017 12 residues pruned to eliminate duplicates Z: 7 3.104 1.405 0.411 0.446 0.667 0.333 C 1.014 Z: 7 4.596 1.729 0.441 0.473 0.833 0.667 N 0.928 Z: 8 3.529 1.640 0.095 0.260 0.714 0.429 CB 1.369 Z: 6 2.375 1.567 0.526 0.297 0.600 0.400 CB 0.929 Z: 8 5.211 1.764 0.704 0.470 0.571 0.143 N 1.182 8 residues pruned to eliminate duplicates Z: 14 6.326 1.595 0.420 0.393 0.769 0.385 CB 1.128 Z: 8 7.470 1.557 0.257 0.463 1.000 0.429 O 1.499 7 residues pruned to eliminate duplicates Z: 6 4.489 1.662 0.569 0.250 0.800 0.800 CB 1.283 Z: 6 2.500 1.487 0.172 0.370 0.600 0.600 CB 1.229 Z: 7 4.010 1.525 0.775 0.595 0.667 0.500 CB 0.829 Z: 8 2.094 1.364 0.225 0.277 0.571 0.286 CB 1.067 Z: 6 7.697 1.632 0.260 0.818 1.000 0.800 CB 1.270 6 residues pruned to eliminate duplicates Z: 7 4.412 1.806 0.045 0.416 0.667 0.500 CB 1.562 Z: 8 3.493 1.460 0.190 0.567 0.714 0.571 CB 0.997 Z: 7 2.496 1.399 0.314 0.401 0.667 0.500 N 0.923 7 1.401 1.419 -0.140 0.284 0.667 0.333 N 0.897 ? Z: 6 3.653 1.430 0.406 0.461 0.800 0.400 O 1.057 Z: 10 2.608 1.314 0.582 0.356 0.778 0.444 N 0.628 6 1.331 1.344 -0.027 0.300 0.600 0.600 CB 0.949 ? Z: 12 3.754 1.411 0.858 0.159 0.636 0.545 CB 1.029 6 1.681 1.301 -0.077 0.341 0.800 0.600 CB 0.930 ? Z: 14 3.861 1.421 0.518 0.266 0.769 0.615 CB 0.843 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 5.999 1.462 0.321 0.663 0.900 0.600 CB 0.939 Z: 11 6.260 1.491 0.360 0.478 0.900 0.400 N 1.109 10 residues pruned to eliminate duplicates Z: 7 6.337 1.511 0.671 0.520 0.833 0.333 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 7.932 1.473 0.439 0.711 1.000 0.833 CB 1.261 7 residues pruned to eliminate duplicates Z: 11 4.568 1.730 0.131 0.334 0.700 0.300 CB 1.264 11 residues pruned to eliminate duplicates Z: 7 4.028 1.915 -0.117 0.326 0.833 0.333 N 1.413 7 residues pruned to eliminate duplicates Z: 8 5.487 1.896 -0.029 0.430 0.857 0.286 CB 1.414 8 residues pruned to eliminate duplicates Z: 6 6.637 1.939 0.103 0.595 1.000 0.200 CB 1.268 6 residues pruned to eliminate duplicates Z: 6 2.855 1.913 -0.277 0.470 0.800 0.200 CB 1.189 6 residues pruned to eliminate duplicates Z: 10 5.019 1.664 0.519 0.253 0.778 0.111 N 1.130 10 residues pruned to eliminate duplicates Z: 7 4.362 1.967 0.313 0.356 0.667 0.333 CB 1.209 7 residues pruned to eliminate duplicates Z: 9 8.035 2.008 -0.057 0.803 0.875 0.500 CB 1.317 17 residues pruned to eliminate duplicates Z: 14 11.030 1.683 0.185 0.841 1.000 0.846 CB 1.144 7 residues pruned to eliminate duplicates Z: 10 12.433 1.907 0.242 0.843 1.000 1.000 CB 1.302 22 residues pruned to eliminate duplicates Z: 7 9.096 1.758 0.462 0.728 0.833 0.833 O 1.411 7 residues pruned to eliminate duplicates Z: 14 11.597 1.793 0.237 0.774 1.000 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 7 11.542 1.895 0.318 0.863 1.000 0.500 CB 1.385 7 residues pruned to eliminate duplicates Z: 15 10.192 1.678 0.484 0.778 1.000 0.786 CB 0.856 15 residues pruned to eliminate duplicates Z: 12 9.609 1.869 0.282 0.800 0.818 0.636 CB 1.136 12 residues pruned to eliminate duplicates Z: 6 4.679 1.724 0.546 0.457 0.600 0.400 N 1.367 6 residues pruned to eliminate duplicates Z: 8 4.372 1.642 0.471 0.214 0.714 0.714 N 1.342 8 residues pruned to eliminate duplicates Z: 8 3.306 1.715 0.282 0.227 0.857 0.429 CB 0.912 8 residues pruned to eliminate duplicates Z: 14 4.161 1.470 0.463 0.169 0.846 0.462 CB 0.949 14 residues pruned to eliminate duplicates Z: 6 4.098 1.499 0.094 0.450 1.000 1.000 N 1.176 Z: 6 4.996 1.640 0.453 0.176 1.000 0.800 N 1.386 Z: 8 3.403 1.719 0.583 0.371 0.429 0.286 CB 1.265 Z: 6 6.053 1.883 0.381 0.331 0.800 0.400 CB 1.565 8 residues pruned to eliminate duplicates Z: 6 6.795 1.684 0.351 0.599 1.000 0.600 CB 1.216 7 residues pruned to eliminate duplicates Z: 10 7.750 1.839 0.569 0.581 0.778 0.556 CB 1.065 5 residues pruned to eliminate duplicates Z: 6 8.113 1.791 0.763 0.476 0.800 0.600 N 1.472 13 residues pruned to eliminate duplicates Z: 6 4.988 1.723 0.217 0.489 0.800 0.200 CB 1.345 6 residues pruned to eliminate duplicates Z: 8 16.342 2.080 0.593 0.827 1.000 0.857 CB 1.405 13 residues pruned to eliminate duplicates Z: 9 14.198 1.964 0.700 0.913 1.000 1.000 CB 1.064 9 residues pruned to eliminate duplicates Z: 10 13.473 1.836 0.808 0.881 1.000 0.778 CB 0.979 10 residues pruned to eliminate duplicates Z: 13 8.692 1.719 0.665 0.485 0.833 0.583 CB 1.069 13 residues pruned to eliminate duplicates Z: 13 11.084 1.791 0.835 0.497 0.750 0.583 CB 1.302 13 residues pruned to eliminate duplicates Z: 9 11.149 2.015 1.125 0.703 0.875 0.750 CB 0.875 8 residues pruned to eliminate duplicates Z: 10 24.409 1.917 1.229 0.746 1.000 0.556 CB 1.528 9 residues pruned to eliminate duplicates Z: 11 10.511 1.846 0.859 0.831 0.900 0.600 CB 0.808 11 residues pruned to eliminate duplicates Z: 7 5.023 1.648 0.359 0.397 0.833 0.500 O 1.225 7 residues pruned to eliminate duplicates Z: 8 5.143 1.579 0.317 0.500 0.857 0.429 O 1.090 8 residues pruned to eliminate duplicates Z: 6 3.978 1.834 0.113 0.267 0.800 0.400 CB 1.420 Z: 6 3.139 1.530 0.323 0.331 0.800 0.200 O 1.044 Z: 7 5.527 1.806 0.202 0.424 0.833 0.667 CB 1.349 7 residues pruned to eliminate duplicates Z: 8 5.478 1.930 0.393 0.444 0.714 0.571 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 7.845 2.132 0.237 0.639 1.000 1.000 CB 1.168 6 residues pruned to eliminate duplicates Z: 6 8.467 2.209 0.179 0.576 1.000 1.000 CB 1.351 6 residues pruned to eliminate duplicates Z: 8 6.414 1.823 0.415 0.267 0.857 0.286 CB 1.429 8 residues pruned to eliminate duplicates Z: 7 5.011 1.595 0.477 0.393 0.667 0.500 CB 1.459 7 residues pruned to eliminate duplicates Z: 6 4.722 1.901 0.525 0.451 0.800 0.400 CB 0.957 6 residues pruned to eliminate duplicates Z: 7 9.471 1.855 0.311 0.683 1.000 0.833 CB 1.344 10 residues pruned to eliminate duplicates Z: 9 11.800 1.766 0.532 0.826 0.875 0.875 CB 1.329 7 residues pruned to eliminate duplicates Z: 9 7.321 1.819 0.366 0.522 0.750 0.500 CB 1.359 8 residues pruned to eliminate duplicates Z: 6 2.924 1.658 0.235 0.265 0.800 0.600 CB 1.044 Z: 7 3.231 1.253 0.007 0.574 1.000 0.500 CB 0.973 Z: 6 2.818 1.354 0.116 0.666 1.000 0.600 CB 0.715 6 residues pruned to eliminate duplicates Z: 11 7.680 1.821 0.290 0.334 0.900 0.400 CB 1.378 18 residues pruned to eliminate duplicates Z: 12 9.081 1.575 0.402 0.712 0.818 0.455 CB 1.251 Z: 8 7.387 1.521 0.511 0.720 0.857 0.571 N 1.162 8 residues pruned to eliminate duplicates Z: 9 7.588 1.721 0.183 0.690 0.875 0.750 CB 1.266 9 residues pruned to eliminate duplicates Z: 9 9.085 1.787 0.395 0.570 1.000 0.750 CB 1.205 11 residues pruned to eliminate duplicates Z: 9 8.179 1.798 0.309 0.800 0.875 0.750 CB 1.080 8 residues pruned to eliminate duplicates Z: 13 12.069 1.803 0.245 0.757 0.917 0.667 CB 1.347 11 residues pruned to eliminate duplicates Z: 11 10.471 1.740 0.512 0.734 0.900 0.600 CB 1.134 11 residues pruned to eliminate duplicates Z: 10 11.240 1.859 0.437 0.753 0.889 0.667 CB 1.259 10 residues pruned to eliminate duplicates Z: 11 9.290 1.778 0.313 0.651 0.900 0.300 CB 1.214 11 residues pruned to eliminate duplicates Z: 8 10.075 1.932 0.478 0.849 1.000 0.714 CB 0.988 8 residues pruned to eliminate duplicates Z: 11 9.193 1.768 0.236 0.810 0.900 0.700 CB 1.128 10 residues pruned to eliminate duplicates Z: 6 7.946 1.699 0.668 0.858 0.800 0.600 N 1.154 6 residues pruned to eliminate duplicates Z: 7 8.001 1.634 0.500 0.669 1.000 0.667 CB 1.140 6 residues pruned to eliminate duplicates Z: 6 8.972 1.603 0.536 0.847 1.000 1.000 CA 1.209 7 residues pruned to eliminate duplicates Z: 6 7.857 1.627 0.436 0.833 0.800 0.600 CB 1.410 6 residues pruned to eliminate duplicates Z: 9 13.565 1.978 0.398 0.782 0.875 0.625 CB 1.547 8 residues pruned to eliminate duplicates Z: 9 8.876 1.922 0.289 0.764 0.625 0.500 O 1.603 9 residues pruned to eliminate duplicates Z: 13 12.838 1.929 0.514 0.464 0.833 0.417 N 1.580 12 residues pruned to eliminate duplicates Z: 6 10.167 1.881 0.706 0.656 0.800 0.600 N 1.532 6 residues pruned to eliminate duplicates Z: 9 14.560 2.145 0.406 0.628 0.875 0.625 CB 1.729 9 residues pruned to eliminate duplicates Z: 9 13.905 2.092 0.513 0.552 0.875 0.625 N 1.687 9 residues pruned to eliminate duplicates Z: 9 10.746 2.056 0.466 0.529 0.750 0.625 CB 1.633 9 residues pruned to eliminate duplicates Z: 10 11.234 1.964 0.370 0.551 0.889 0.444 CB 1.490 10 residues pruned to eliminate duplicates Z: 7 7.263 1.909 0.208 0.532 1.000 0.333 CB 1.246 Z: 9 9.717 1.904 0.272 0.739 0.875 0.750 CB 1.309 15 residues pruned to eliminate duplicates Z: 10 9.198 1.839 0.222 0.804 0.889 0.556 CB 1.177 10 residues pruned to eliminate duplicates Z: 6 4.150 1.575 0.756 0.667 0.600 0.600 O 0.959 6 residues pruned to eliminate duplicates Z: 9 12.025 1.920 0.382 0.731 0.875 0.750 O 1.488 8 residues pruned to eliminate duplicates Z: 8 11.789 1.793 0.578 0.803 1.000 0.857 CB 1.209 8 residues pruned to eliminate duplicates Z: 8 8.246 1.864 0.126 0.814 1.000 0.714 CB 1.130 8 residues pruned to eliminate duplicates Z: 7 3.742 1.778 0.118 0.423 0.833 0.500 N 0.999 7 residues pruned to eliminate duplicates Z: 10 6.902 1.908 0.290 0.490 0.667 0.333 CB 1.417 7 residues pruned to eliminate duplicates Z: 8 12.591 2.016 0.623 0.773 0.857 0.571 CB 1.333 8 residues pruned to eliminate duplicates Z: 19 9.725 1.828 0.215 0.506 0.778 0.556 CB 1.319 19 residues pruned to eliminate duplicates Z: 10 12.818 1.964 0.608 0.725 0.889 0.444 CB 1.242 10 residues pruned to eliminate duplicates Z: 6 7.535 1.915 0.479 0.641 0.800 0.600 CB 1.304 6 residues pruned to eliminate duplicates Z: 13 9.946 1.897 0.491 0.490 0.750 0.417 CB 1.368 13 residues pruned to eliminate duplicates Z: 21 10.825 1.830 0.540 0.475 0.800 0.350 CB 1.102 13 residues pruned to eliminate duplicates Z: 9 11.620 1.925 0.566 0.736 0.750 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 15 14.003 1.822 0.544 0.561 0.929 0.429 CB 1.351 15 residues pruned to eliminate duplicates Z: 15 11.408 1.916 0.311 0.615 0.929 0.429 CB 1.173 15 residues pruned to eliminate duplicates Z: 11 3.210 1.620 0.002 0.386 0.900 0.400 CB 0.784 9 residues pruned to eliminate duplicates Z: 6 12.473 1.962 0.522 0.835 1.000 0.600 O 1.399 Z: 8 11.904 1.667 0.467 0.809 1.000 0.714 N 1.406 13 residues pruned to eliminate duplicates Z: 6 14.640 1.927 0.670 0.792 1.000 0.800 O 1.574 9 residues pruned to eliminate duplicates Z: 9 9.518 1.399 1.042 0.570 1.000 0.375 O 1.101 6 residues pruned to eliminate duplicates Z: 9 6.474 1.667 0.459 0.482 0.750 0.250 O 1.278 9 residues pruned to eliminate duplicates Z: 10 9.115 1.580 0.869 0.533 0.778 0.444 CB 1.280 10 residues pruned to eliminate duplicates Z: 8 10.297 1.976 0.363 0.736 0.857 0.571 CB 1.364 8 residues pruned to eliminate duplicates Z: 6 6.139 2.162 0.600 0.536 0.600 0.400 CB 1.277 6 residues pruned to eliminate duplicates Z: 12 9.937 1.866 0.565 0.492 0.818 0.455 CB 1.264 14 residues pruned to eliminate duplicates Z: 14 10.951 1.753 0.415 0.550 0.846 0.462 CB 1.378 15 residues pruned to eliminate duplicates Z: 6 6.753 1.945 0.304 0.504 0.800 0.400 CB 1.483 6 residues pruned to eliminate duplicates Z: 16 11.331 1.927 0.239 0.420 0.800 0.467 N 1.664 16 residues pruned to eliminate duplicates Z: 17 9.650 1.865 0.371 0.362 0.812 0.312 CB 1.347 17 residues pruned to eliminate duplicates Z: 7 6.195 1.906 0.324 0.243 1.000 0.167 CB 1.348 7 residues pruned to eliminate duplicates Z: 11 4.050 1.717 -0.104 0.193 0.900 0.400 O 1.334 11 residues pruned to eliminate duplicates Z: 18 8.900 1.853 0.237 0.418 0.765 0.176 CB 1.342 18 residues pruned to eliminate duplicates Z: 16 7.623 1.765 -0.004 0.473 0.867 0.400 CB 1.328 Z: 8 4.706 1.632 0.317 0.545 0.857 0.286 CB 0.924 8 residues pruned to eliminate duplicates Z: 8 4.957 1.788 -0.031 0.411 0.857 0.429 CB 1.385 8 residues pruned to eliminate duplicates Z: 13 8.187 1.600 0.230 0.771 0.833 0.583 CB 1.134 6 residues pruned to eliminate duplicates Z: 8 5.996 1.818 0.391 0.766 0.714 0.286 N 0.992 8 residues pruned to eliminate duplicates Z: 11 10.334 1.955 0.446 0.496 0.900 0.500 N 1.289 13 residues pruned to eliminate duplicates Z: 9 7.135 1.828 0.307 0.644 0.750 0.375 N 1.230 9 residues pruned to eliminate duplicates Z: 13 9.887 1.840 0.533 0.362 0.833 0.250 N 1.409 12 residues pruned to eliminate duplicates Z: 6 4.775 1.694 0.514 0.299 0.800 0.600 CB 1.303 Z: 6 8.423 2.202 0.318 0.265 1.000 0.200 CB 1.695 12 residues pruned to eliminate duplicates Z: 7 7.366 1.477 0.419 0.829 1.000 1.000 CB 1.080 7 residues pruned to eliminate duplicates Z: 15 12.571 1.902 0.128 0.759 0.929 0.571 CB 1.339 15 residues pruned to eliminate duplicates Z: 14 12.527 1.843 0.340 0.813 1.000 0.615 CB 1.071 15 residues pruned to eliminate duplicates Z: 12 12.463 2.055 0.261 0.826 1.000 0.818 CB 1.093 12 residues pruned to eliminate duplicates Z: 16 9.788 1.850 0.349 0.466 0.800 0.400 CB 1.311 16 residues pruned to eliminate duplicates Z: 16 11.254 1.746 0.372 0.502 0.867 0.667 CB 1.397 16 residues pruned to eliminate duplicates Z: 15 15.838 2.000 0.366 0.718 0.929 0.643 CB 1.370 12 residues pruned to eliminate duplicates Z: 14 15.159 1.921 0.275 0.828 1.000 0.769 CB 1.293 14 residues pruned to eliminate duplicates Z: 14 12.900 1.987 0.175 0.688 0.923 0.692 CB 1.397 14 residues pruned to eliminate duplicates Z: 13 15.886 1.981 0.398 0.717 1.000 0.583 CB 1.361 14 residues pruned to eliminate duplicates Z: 13 13.913 2.114 0.385 0.643 0.917 0.583 CB 1.309 13 residues pruned to eliminate duplicates Z: 15 10.254 1.959 0.173 0.653 0.786 0.643 CB 1.317 15 residues pruned to eliminate duplicates Z: 15 14.078 1.909 0.271 0.756 1.000 0.714 CB 1.235 15 residues pruned to eliminate duplicates Z: 15 13.043 1.905 0.267 0.653 0.929 0.571 CB 1.348 15 residues pruned to eliminate duplicates Z: 7 9.453 1.780 0.334 0.614 1.000 0.833 N 1.459 7 residues pruned to eliminate duplicates Z: 7 6.180 1.625 0.145 0.769 1.000 0.500 N 1.069 7 residues pruned to eliminate duplicates Z: 7 9.369 1.770 0.176 0.740 1.000 0.333 CB 1.481 7 residues pruned to eliminate duplicates Z: 6 5.672 1.810 -0.039 0.709 0.800 0.200 O 1.509 6 residues pruned to eliminate duplicates Z: 11 5.581 1.564 0.099 0.478 0.800 0.200 N 1.312 8 residues pruned to eliminate duplicates 271 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 9 D: 10 E: 7 F: 6 G: 7 H: 12 I: 17 J: 6 K: 12 L: 10 M: 10 N: 15 O: 14 P: 6 Q: 11 R: 10 S: 23 T: 10 U: 18 V: 6 W: 12 X: 16 Y: 8 CC for partial structure against native data = 16.04 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.410, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.602 for dens.mod. cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.640 for dens.mod. cycle 3 = 0.300, Contrast = 0.533, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.538, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.541, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.544, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.545, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.545, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2566 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 623 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.327 2.115 0.417 0.464 1.000 0.400 CB 1.754 B: 6 9.093 2.216 0.379 0.480 0.800 0.600 CB 1.698 6 residues pruned to eliminate duplicates C: 7 10.040 1.756 0.811 0.797 0.833 0.667 O 1.192 D: 8 9.333 1.939 0.314 0.799 1.000 0.714 CB 1.067 E: 7 7.508 2.019 0.370 0.631 0.667 0.667 CB 1.469 F: 7 17.045 2.255 0.400 0.804 1.000 1.000 CB 1.691 G: 7 2.766 1.903 0.030 0.402 0.667 0.500 CB 0.958 H: 9 8.938 1.785 0.493 0.639 0.875 0.750 CB 1.190 8 residues pruned to eliminate duplicates I: 9 6.531 1.930 -0.057 0.530 1.000 0.625 CB 1.231 6 residues pruned to eliminate duplicates J: 6 4.935 1.949 -0.341 0.818 0.800 0.800 N 1.628 K: 6 3.983 1.732 0.198 0.457 0.800 0.600 CB 1.122 L: 8 4.049 1.640 0.278 0.422 0.714 0.429 CB 1.109 M: 6 7.225 1.822 0.349 0.693 0.800 0.600 N 1.378 N: 7 9.178 2.144 0.218 0.879 1.000 1.000 CB 1.041 7 residues pruned to eliminate duplicates O: 6 4.059 1.861 -0.112 0.575 1.000 0.600 CB 1.022 P: 11 5.292 1.578 0.356 0.286 0.900 0.400 CB 1.106 Q: 10 8.096 1.802 0.356 0.732 0.667 0.556 O 1.345 6 residues pruned to eliminate duplicates R: 7 7.596 2.018 0.132 0.526 1.000 0.667 CB 1.322 S: 6 4.312 1.789 -0.036 0.735 1.000 0.400 CB 0.905 T: 12 12.474 1.710 0.621 0.816 0.909 0.636 CB 1.134 U: 6 4.193 1.523 0.210 0.716 1.000 0.600 CB 0.837 V: 7 10.106 1.609 0.655 0.619 1.000 0.667 N 1.385 W: 6 4.222 1.641 0.191 0.437 0.800 0.600 CB 1.289 5 residues pruned to eliminate duplicates X: 9 22.582 2.070 1.131 0.864 1.000 0.750 CB 1.327 8 residues pruned to eliminate duplicates Y: 10 6.807 1.810 0.446 0.372 0.667 0.222 CB 1.491 11 residues pruned to eliminate duplicates Z: 8 5.107 1.776 0.389 0.338 0.857 0.429 CB 1.089 Z: 8 7.001 1.804 0.335 0.691 0.857 0.571 CB 1.077 Z: 7 7.164 1.737 0.390 0.871 0.833 0.667 CB 1.060 Z: 9 4.766 1.917 -0.243 0.307 1.000 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 7 3.466 1.611 0.388 0.246 0.667 0.333 O 1.272 Z: 6 8.612 1.963 0.327 0.714 0.800 0.600 N 1.522 Z: 6 4.014 1.424 0.413 0.738 1.000 0.400 CB 0.721 Z: 7 9.355 1.835 0.353 0.724 0.833 0.833 N 1.508 6 residues pruned to eliminate duplicates Z: 7 6.842 1.736 0.447 0.655 0.833 0.500 CB 1.156 Z: 6 4.797 1.404 0.145 0.818 1.000 0.800 CB 1.012 Z: 6 6.299 1.597 0.499 0.643 1.000 0.200 N 1.030 Z: 6 5.575 1.679 0.112 0.825 1.000 0.600 CB 1.008 6 residues pruned to eliminate duplicates Z: 6 7.116 1.849 0.380 0.867 1.000 1.000 CB 0.913 6 residues pruned to eliminate duplicates Z: 7 11.363 2.010 0.393 0.710 0.833 0.667 CB 1.643 10 residues pruned to eliminate duplicates Z: 9 6.217 1.879 0.312 0.603 0.750 0.500 CB 1.077 Z: 13 6.567 1.726 0.473 0.247 0.667 0.250 N 1.497 Z: 6 3.270 1.908 -0.179 0.379 0.800 0.600 N 1.329 6 residues pruned to eliminate duplicates Z: 18 5.903 1.649 0.206 0.423 0.647 0.412 CB 1.206 Z: 10 4.819 1.795 -0.095 0.695 1.000 0.556 CB 0.827 Z: 10 4.582 1.789 0.456 0.316 0.556 0.333 CB 1.293 Z: 18 5.053 1.683 0.222 0.297 0.647 0.294 CB 1.154 Z: 12 5.621 1.739 0.051 0.390 1.000 0.455 CB 1.042 10 residues pruned to eliminate duplicates Z: 10 6.513 1.566 0.336 0.464 0.889 0.667 CB 1.211 Z: 12 11.759 1.781 0.346 0.821 1.000 0.727 CB 1.120 Z: 7 4.525 1.820 -0.015 0.681 0.833 0.833 CB 1.047 Z: 21 8.308 1.529 0.551 0.410 0.800 0.400 CB 1.076 13 residues pruned to eliminate duplicates Z: 8 4.475 1.411 0.401 0.344 1.000 0.857 N 1.013 Z: 8 3.722 1.788 0.306 0.265 0.571 0.429 CB 1.379 Z: 6 8.833 1.742 1.160 0.472 0.800 0.800 CB 1.351 Z: 7 2.402 1.429 0.002 0.629 0.833 0.833 CB 0.728 Z: 9 14.750 1.755 0.861 0.779 1.000 0.625 CB 1.248 16 residues pruned to eliminate duplicates 6 1.902 1.510 0.633 0.415 0.600 0.400 CB 0.629 ? Z: 8 10.801 2.061 0.614 0.337 1.000 0.571 CB 1.466 Z: 6 9.236 1.903 0.695 0.820 0.800 0.600 N 1.213 Z: 7 5.561 1.611 0.706 0.663 0.667 0.500 N 1.065 Z: 7 3.824 1.754 0.046 0.285 1.000 0.333 O 1.083 Z: 8 5.786 1.760 0.492 0.346 0.714 0.429 CB 1.378 Z: 10 6.036 1.817 0.246 0.656 0.556 0.333 N 1.384 Z: 6 6.230 1.738 0.456 0.646 0.800 0.800 CB 1.201 Z: 10 11.276 1.823 0.595 0.688 0.778 0.667 CB 1.399 Z: 7 3.622 1.757 0.390 0.565 0.667 0.500 CB 0.853 7 residues pruned to eliminate duplicates Z: 11 7.038 1.695 0.622 0.278 0.800 0.500 O 1.301 6 1.770 1.379 0.130 0.291 0.600 0.400 N 1.071 ? Z: 7 3.206 1.627 -0.029 0.401 0.833 0.667 CB 1.104 Z: 10 12.716 1.899 0.304 0.890 1.000 0.889 CB 1.231 9 residues pruned to eliminate duplicates Z: 10 16.322 1.912 0.750 0.661 1.000 0.556 CB 1.400 6 residues pruned to eliminate duplicates Z: 7 4.340 1.573 -0.061 0.516 1.000 0.500 N 1.181 Z: 6 3.449 1.595 0.406 0.359 0.800 0.800 CB 1.001 Z: 12 5.210 1.297 0.554 0.338 0.818 0.273 CA 1.136 Z: 8 3.736 1.763 0.021 0.213 0.857 0.286 CB 1.284 Z: 10 7.518 1.820 0.524 0.846 0.778 0.444 N 0.863 10 residues pruned to eliminate duplicates Z: 9 8.436 1.806 0.217 0.708 0.875 0.625 CB 1.284 Z: 9 6.924 1.684 0.362 0.442 0.875 0.500 CB 1.295 6 residues pruned to eliminate duplicates Z: 8 9.079 1.866 0.190 0.782 1.000 0.429 CB 1.205 7 residues pruned to eliminate duplicates Z: 6 3.403 1.568 0.270 0.497 0.600 0.200 N 1.278 Z: 8 4.040 1.626 0.177 0.331 0.857 0.429 CB 1.121 Z: 21 5.231 1.529 0.367 0.273 0.650 0.300 N 1.113 6 1.839 1.700 0.264 0.297 0.600 0.400 CB 0.801 ? Z: 11 12.021 1.829 0.624 0.610 0.800 0.700 CB 1.442 Z: 6 7.262 1.413 0.554 0.777 1.000 0.600 O 1.159 Z: 10 4.838 1.608 0.164 0.267 0.889 0.444 CB 1.263 8 residues pruned to eliminate duplicates Z: 6 4.048 1.429 0.782 0.458 0.800 0.600 CB 0.927 Z: 9 7.087 1.528 0.048 0.860 1.000 0.875 CB 1.150 Z: 6 2.541 1.615 0.855 0.602 0.800 0.800 CB 0.430 Z: 11 4.993 1.820 0.235 0.373 0.600 0.500 CB 1.340 9 residues pruned to eliminate duplicates Z: 12 6.056 1.792 -0.044 0.280 1.000 0.455 CB 1.366 Z: 12 5.667 1.559 0.261 0.416 0.818 0.364 CB 1.160 12 residues pruned to eliminate duplicates Z: 6 7.933 1.675 0.769 0.595 0.800 0.600 O 1.367 6 residues pruned to eliminate duplicates Z: 6 3.061 1.856 -0.174 0.335 0.800 0.600 N 1.336 Z: 13 8.943 1.844 0.439 0.353 0.833 0.417 N 1.370 11 residues pruned to eliminate duplicates Z: 6 4.684 1.711 0.333 0.745 0.800 0.800 O 0.922 Z: 7 7.289 1.612 0.473 0.618 0.833 0.500 CB 1.345 Z: 6 7.459 1.775 0.615 0.842 0.800 0.600 CB 1.084 8 residues pruned to eliminate duplicates 7 1.606 1.331 0.297 0.244 0.667 0.333 N 0.766 ? Z: 9 12.947 1.975 0.380 0.868 1.000 0.750 CB 1.227 Z: 6 2.745 1.650 0.754 0.264 0.400 0.200 CB 1.389 Z: 7 3.902 1.686 0.225 0.658 0.833 0.833 CB 0.799 Z: 6 5.611 1.191 0.504 0.815 1.000 0.600 O 1.065 Z: 6 4.991 1.825 -0.105 0.439 1.000 0.600 O 1.455 6 residues pruned to eliminate duplicates Z: 7 4.070 1.798 -0.176 0.677 0.833 0.500 CB 1.143 Z: 8 6.971 1.772 0.100 0.658 0.857 0.714 CB 1.361 Z: 6 4.511 1.616 0.254 0.476 1.000 0.400 CB 1.020 Z: 8 5.271 1.727 0.100 0.542 1.000 0.571 CB 1.007 Z: 6 4.173 1.673 0.327 0.298 0.800 0.400 N 1.317 Z: 9 5.907 1.666 0.644 0.270 0.750 0.375 N 1.321 Z: 6 3.878 1.317 0.701 0.601 0.800 0.600 N 0.879 Z: 6 4.485 1.808 -0.040 0.293 1.000 0.400 N 1.457 5 residues pruned to eliminate duplicates Z: 10 5.358 1.364 0.178 0.841 1.000 0.889 CB 0.829 Z: 8 4.929 1.667 0.210 0.581 0.857 0.429 CB 0.998 8 residues pruned to eliminate duplicates Z: 8 3.422 1.551 0.354 0.230 0.714 0.429 CB 1.180 8 residues pruned to eliminate duplicates Z: 10 9.171 1.817 0.356 0.710 0.889 0.556 CB 1.153 10 residues pruned to eliminate duplicates Z: 6 6.167 1.408 0.635 0.701 0.800 0.800 CB 1.247 Z: 7 5.607 1.737 0.083 0.544 1.000 0.667 N 1.166 7 residues pruned to eliminate duplicates Z: 6 2.081 1.444 0.340 0.291 0.600 0.600 O 1.013 Z: 8 3.064 1.620 0.299 0.195 0.714 0.571 O 1.109 Z: 6 3.581 1.715 0.211 0.442 0.800 0.600 O 1.023 6 1.844 1.551 -0.174 0.208 0.800 0.400 O 1.135 ? Z: 7 5.024 1.908 0.395 0.499 0.667 0.667 CB 1.157 7 residues pruned to eliminate duplicates Z: 14 4.713 1.603 0.166 0.512 0.692 0.462 CB 0.998 8 residues pruned to eliminate duplicates 6 1.694 1.255 0.356 0.290 0.600 0.600 N 0.939 ? 6 1.747 1.710 0.045 0.144 0.600 0.200 CB 1.131 ? Z: 11 3.818 1.756 0.078 0.185 0.700 0.500 CB 1.329 11 residues pruned to eliminate duplicates Z: 6 3.660 1.448 0.634 0.755 1.000 0.800 CB 0.551 Z: 12 4.170 1.778 -0.001 0.324 0.636 0.364 CB 1.350 Z: 7 7.226 1.685 0.668 0.861 1.000 1.000 CB 0.771 Z: 7 4.282 1.401 0.416 0.516 0.833 0.667 O 1.041 Z: 9 3.635 1.536 0.396 0.364 1.000 0.500 CB 0.694 Z: 6 3.018 1.611 0.198 0.390 0.600 0.600 N 1.310 Z: 6 3.997 1.634 0.598 0.641 1.000 0.400 CB 0.600 Z: 7 2.276 1.413 0.434 0.213 0.667 0.167 N 0.964 Z: 7 4.171 1.743 0.862 0.372 0.500 0.333 CB 1.203 Z: 9 3.254 1.634 0.510 0.207 0.750 0.375 CB 0.879 Z: 11 5.373 1.419 0.554 0.593 0.800 0.400 CB 0.881 Z: 7 5.798 1.622 0.828 0.387 0.667 0.500 O 1.349 Z: 8 4.396 1.647 0.501 0.397 0.571 0.429 N 1.312 Z: 6 2.228 1.378 0.746 0.278 0.600 0.400 N 0.888 Z: 9 5.552 1.482 0.381 0.327 1.000 0.750 CB 1.160 5 residues pruned to eliminate duplicates Z: 6 2.446 1.328 0.455 0.312 0.800 0.400 O 0.872 Z: 8 5.380 1.681 0.216 0.573 0.857 0.429 CB 1.082 Z: 13 4.078 1.589 0.176 0.216 0.750 0.250 CB 1.173 Z: 12 5.353 1.702 0.097 0.434 0.727 0.364 CB 1.272 9 residues pruned to eliminate duplicates Z: 8 4.422 1.568 0.329 0.566 0.857 0.429 CB 0.878 Z: 6 6.703 1.957 0.212 0.688 1.000 0.800 CB 1.064 Z: 6 3.731 1.693 0.213 0.289 1.000 0.200 CB 1.030 Z: 7 4.869 1.461 0.791 0.629 0.667 0.667 N 1.009 Z: 7 3.028 1.483 0.376 0.225 0.667 0.333 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 3.624 1.811 0.206 0.292 0.600 0.400 O 1.562 Z: 9 3.144 1.679 -0.151 0.221 0.750 0.500 O 1.442 Z: 6 2.507 1.385 1.049 0.467 0.600 0.400 CB 0.681 Z: 6 2.165 1.557 0.182 0.187 0.600 0.600 CB 1.277 6 1.284 1.298 0.321 0.368 0.400 0.200 CB 0.964 ? Z: 6 2.103 1.250 0.276 0.429 0.800 0.600 N 0.793 7 0.583 1.392 0.363 0.413 0.833 0.500 CB 0.165 ? Z: 11 5.830 1.750 0.485 0.405 0.700 0.500 CB 1.119 8 residues pruned to eliminate duplicates Z: 7 4.859 1.385 0.550 0.332 1.000 0.167 N 1.110 Z: 21 7.330 1.696 0.339 0.221 0.850 0.450 CB 1.178 21 residues pruned to eliminate duplicates Z: 13 5.835 1.577 0.440 0.205 0.833 0.417 CB 1.263 Z: 6 2.352 1.881 0.255 0.363 0.400 0.200 N 1.292 6 residues pruned to eliminate duplicates Z: 13 4.620 1.666 0.370 0.377 0.583 0.583 CB 1.142 Z: 6 8.602 1.700 0.784 0.759 0.800 0.600 CB 1.259 Z: 6 2.660 1.178 0.277 0.558 1.000 0.800 N 0.747 Z: 6 2.145 1.414 0.150 0.353 0.600 0.400 N 1.152 Z: 7 3.261 1.461 0.209 0.382 1.000 0.333 CB 0.854 Z: 6 4.004 1.154 0.735 0.734 1.000 0.800 C 0.725 8 1.840 1.469 0.490 0.228 0.571 0.286 CB 0.764 ? Z: 10 3.656 1.391 0.173 0.246 1.000 0.333 CB 1.001 Z: 6 3.922 1.470 0.759 0.420 0.600 0.600 O 1.229 Z: 7 2.864 1.596 0.220 0.242 0.667 0.333 CB 1.215 Z: 10 4.221 1.643 0.070 0.353 0.778 0.444 N 1.207 Z: 10 3.701 1.479 0.444 0.443 0.667 0.333 CB 0.919 Z: 10 2.759 1.594 0.289 0.249 0.778 0.444 CB 0.769 Z: 9 2.408 1.374 0.800 0.186 0.500 0.375 CB 1.004 8 1.572 1.348 0.441 0.416 0.571 0.571 CB 0.585 ? Z: 6 3.802 1.587 0.348 0.430 0.800 0.800 O 1.068 6 residues pruned to eliminate duplicates Z: 9 2.574 1.614 0.275 0.181 0.750 0.375 CB 0.865 Z: 9 3.608 1.615 0.124 0.318 0.875 0.375 CB 0.982 Z: 10 3.940 1.786 0.074 0.287 0.667 0.333 CB 1.305 Z: 12 5.068 1.411 0.501 0.445 0.909 0.545 CB 0.840 14 residues pruned to eliminate duplicates Z: 13 6.104 1.775 0.134 0.497 0.667 0.333 N 1.318 Z: 11 3.141 1.363 0.253 0.225 0.800 0.500 O 1.002 Using tripeptides from previous cycle as seeds Z: 11 11.823 1.731 0.494 0.805 1.000 0.900 CB 1.108 11 residues pruned to eliminate duplicates Z: 10 13.363 1.739 0.489 0.776 1.000 0.889 CB 1.348 11 residues pruned to eliminate duplicates Z: 8 7.574 1.710 0.400 0.802 0.857 0.571 CB 1.072 8 residues pruned to eliminate duplicates Z: 10 12.966 1.881 0.403 0.744 1.000 0.889 CB 1.317 9 residues pruned to eliminate duplicates Z: 10 13.814 1.815 0.370 0.878 1.000 1.000 CB 1.344 10 residues pruned to eliminate duplicates Z: 10 11.464 1.790 0.414 0.725 0.889 0.556 CB 1.387 10 residues pruned to eliminate duplicates Z: 9 10.284 1.927 0.350 0.854 0.875 0.875 CB 1.180 9 residues pruned to eliminate duplicates Z: 7 6.577 2.036 0.219 0.441 0.833 0.500 CB 1.380 Z: 7 4.111 1.723 0.157 0.359 0.833 0.667 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 6.244 1.916 0.180 0.399 0.800 0.600 CB 1.717 7 residues pruned to eliminate duplicates Z: 8 3.533 1.694 0.164 0.460 0.714 0.143 CB 0.988 8 residues pruned to eliminate duplicates Z: 6 5.852 1.900 0.237 0.608 0.800 0.200 CB 1.256 11 residues pruned to eliminate duplicates Z: 6 5.028 1.701 0.055 0.665 0.800 0.200 N 1.345 6 residues pruned to eliminate duplicates Z: 7 7.400 1.586 0.219 0.607 1.000 0.500 CB 1.411 7 residues pruned to eliminate duplicates Z: 11 5.512 1.575 0.162 0.454 0.800 0.400 CB 1.248 10 residues pruned to eliminate duplicates Z: 6 2.815 1.538 0.085 0.647 0.800 0.600 N 0.822 Z: 6 5.132 1.629 0.241 0.626 1.000 0.800 N 1.008 6 residues pruned to eliminate duplicates Z: 10 8.677 1.611 0.369 0.770 1.000 0.778 CB 1.032 6 residues pruned to eliminate duplicates Z: 10 7.134 1.656 0.191 0.615 0.889 0.667 N 1.217 10 residues pruned to eliminate duplicates Z: 8 5.470 1.703 0.043 0.486 0.857 0.286 O 1.377 8 residues pruned to eliminate duplicates Z: 10 5.157 1.669 0.144 0.423 0.889 0.222 CB 1.098 Z: 11 6.803 1.406 0.292 0.814 1.000 0.800 N 0.901 21 residues pruned to eliminate duplicates Z: 8 2.401 1.683 0.429 0.179 0.429 0.143 N 1.296 Z: 6 5.244 1.502 0.518 0.482 0.800 0.200 CB 1.309 6 residues pruned to eliminate duplicates Z: 11 5.696 1.474 0.615 0.564 0.800 0.700 CB 0.889 14 residues pruned to eliminate duplicates Z: 7 3.832 1.422 0.345 0.459 0.833 0.667 CB 1.024 Z: 6 5.333 1.664 0.228 0.440 1.000 1.000 N 1.241 4 residues pruned to eliminate duplicates Z: 7 6.919 1.589 0.666 0.755 0.833 0.500 N 1.020 Z: 6 6.857 1.631 0.383 0.526 1.000 0.600 CB 1.324 6 residues pruned to eliminate duplicates Z: 16 5.229 1.696 0.516 0.184 0.600 0.200 CB 1.280 28 residues pruned to eliminate duplicates Z: 9 5.407 1.664 0.247 0.647 1.000 0.500 CB 0.803 6 residues pruned to eliminate duplicates Z: 9 15.547 1.961 0.842 0.716 0.875 0.625 O 1.430 9 residues pruned to eliminate duplicates Z: 10 15.767 1.941 0.667 0.800 1.000 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 10 18.004 2.057 0.634 0.619 1.000 0.778 CB 1.595 10 residues pruned to eliminate duplicates Z: 9 17.362 2.037 0.648 0.835 1.000 0.875 CB 1.370 9 residues pruned to eliminate duplicates Z: 11 13.601 1.920 0.710 0.562 0.800 0.500 CB 1.542 11 residues pruned to eliminate duplicates Z: 10 10.989 1.996 0.645 0.508 0.889 0.444 CB 1.245 10 residues pruned to eliminate duplicates Z: 13 11.181 1.922 0.822 0.395 0.750 0.250 CB 1.373 13 residues pruned to eliminate duplicates Z: 10 13.741 1.930 0.965 0.674 0.778 0.556 N 1.322 10 residues pruned to eliminate duplicates Z: 7 10.214 1.797 0.421 0.726 1.000 0.500 CB 1.333 7 residues pruned to eliminate duplicates Z: 12 10.046 1.627 0.516 0.558 0.909 0.636 CB 1.277 16 residues pruned to eliminate duplicates Z: 9 8.224 1.900 0.461 0.611 0.750 0.625 CB 1.257 9 residues pruned to eliminate duplicates Z: 9 10.382 1.792 0.499 0.722 0.875 0.625 CB 1.278 9 residues pruned to eliminate duplicates Z: 9 6.607 1.933 0.356 0.600 0.625 0.500 CB 1.296 9 residues pruned to eliminate duplicates Z: 11 7.681 1.752 0.503 0.451 0.800 0.600 CB 1.212 11 residues pruned to eliminate duplicates Z: 10 9.782 1.735 0.352 0.503 1.000 0.556 CB 1.385 10 residues pruned to eliminate duplicates Z: 6 3.165 1.559 0.336 0.222 0.800 0.000 O 1.176 Z: 12 6.029 1.552 0.373 0.706 0.727 0.455 CB 0.973 9 residues pruned to eliminate duplicates Z: 11 9.953 1.723 0.313 0.789 0.900 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 11 7.219 1.545 0.335 0.629 0.900 0.600 CB 1.089 11 residues pruned to eliminate duplicates Z: 10 3.213 1.527 0.532 0.457 0.778 0.444 N 0.616 10 residues pruned to eliminate duplicates Z: 9 9.592 1.753 0.369 0.715 1.000 0.750 CB 1.163 8 residues pruned to eliminate duplicates Z: 10 8.564 1.595 0.284 0.815 1.000 0.889 CB 1.060 10 residues pruned to eliminate duplicates Z: 8 9.682 1.855 0.506 0.681 0.857 0.571 CB 1.295 8 residues pruned to eliminate duplicates Z: 10 12.077 1.813 0.368 0.802 1.000 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 8 7.431 1.757 0.540 0.695 0.857 0.286 CB 1.014 7 residues pruned to eliminate duplicates Z: 9 11.323 1.714 0.819 0.832 1.000 0.625 CB 0.964 9 residues pruned to eliminate duplicates Z: 11 10.597 1.742 0.269 0.821 0.900 0.700 CB 1.275 11 residues pruned to eliminate duplicates Z: 8 5.729 1.786 0.562 0.785 0.714 0.714 CB 0.845 8 residues pruned to eliminate duplicates Z: 6 5.791 1.648 0.706 0.643 0.800 0.600 O 1.007 Z: 6 6.987 1.638 0.510 0.705 0.800 0.600 O 1.310 5 residues pruned to eliminate duplicates Z: 9 12.037 1.865 0.572 0.652 0.875 0.500 CB 1.440 9 residues pruned to eliminate duplicates Z: 9 6.993 2.030 0.240 0.509 0.750 0.500 CB 1.298 9 residues pruned to eliminate duplicates Z: 10 16.307 2.074 0.384 0.577 1.000 0.556 O 1.759 9 residues pruned to eliminate duplicates Z: 8 11.945 1.985 0.244 0.740 0.857 0.429 O 1.721 8 residues pruned to eliminate duplicates Z: 9 18.150 2.144 0.402 0.645 1.000 0.750 CB 1.865 10 residues pruned to eliminate duplicates Z: 11 16.617 2.013 0.531 0.693 0.900 0.500 CB 1.588 11 residues pruned to eliminate duplicates Z: 11 17.908 1.973 0.516 0.718 1.000 0.800 O 1.554 10 residues pruned to eliminate duplicates Z: 9 7.356 1.804 0.100 0.787 1.000 0.875 CB 1.017 Z: 9 6.195 1.605 0.446 0.689 0.750 0.250 CB 1.059 9 residues pruned to eliminate duplicates Z: 8 9.490 1.853 0.285 0.638 1.000 0.429 CB 1.323 7 residues pruned to eliminate duplicates Z: 10 9.484 1.736 0.534 0.774 0.778 0.667 CB 1.198 8 residues pruned to eliminate duplicates Z: 6 6.519 1.813 0.611 0.848 0.800 0.600 CB 0.926 6 residues pruned to eliminate duplicates Z: 6 5.245 1.713 0.348 0.697 0.800 0.400 CB 1.061 6 residues pruned to eliminate duplicates Z: 15 8.412 1.606 0.312 0.624 1.000 0.429 CB 0.949 19 residues pruned to eliminate duplicates Z: 6 3.217 1.448 0.720 0.414 0.600 0.200 CB 1.053 Z: 12 11.612 1.777 0.536 0.532 0.909 0.273 CB 1.367 19 residues pruned to eliminate duplicates Z: 9 13.149 2.024 0.415 0.658 0.875 0.500 CB 1.603 10 residues pruned to eliminate duplicates Z: 9 10.834 1.899 0.331 0.809 0.875 0.375 CB 1.323 8 residues pruned to eliminate duplicates Z: 9 13.938 1.951 0.518 0.729 0.875 0.500 CB 1.547 10 residues pruned to eliminate duplicates Z: 10 14.404 1.843 0.587 0.832 0.889 0.667 N 1.387 9 residues pruned to eliminate duplicates Z: 8 7.897 1.725 0.301 0.660 0.857 0.571 N 1.337 7 residues pruned to eliminate duplicates Z: 8 12.943 1.971 0.312 0.843 0.857 0.857 O 1.643 8 residues pruned to eliminate duplicates Z: 15 10.309 1.833 0.385 0.627 1.000 0.643 CB 0.963 11 residues pruned to eliminate duplicates Z: 9 12.154 1.948 0.620 0.766 0.875 0.375 CB 1.229 9 residues pruned to eliminate duplicates Z: 14 5.967 1.672 0.170 0.458 1.000 0.385 CB 0.883 18 residues pruned to eliminate duplicates Z: 10 10.839 1.862 0.350 0.708 0.889 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 21 13.488 1.810 0.336 0.531 0.950 0.500 CB 1.274 34 residues pruned to eliminate duplicates Z: 9 5.124 1.523 -0.009 0.520 1.000 0.375 CB 1.177 Z: 6 2.878 1.556 0.156 0.243 0.800 0.400 O 1.203 10 residues pruned to eliminate duplicates Z: 8 13.177 1.876 0.717 0.690 0.857 0.714 CB 1.516 Z: 9 13.243 1.837 0.428 0.771 1.000 0.625 CB 1.405 8 residues pruned to eliminate duplicates Z: 6 15.501 2.032 0.626 0.818 1.000 1.000 O 1.592 6 residues pruned to eliminate duplicates Z: 7 7.626 1.966 0.588 0.466 0.667 0.500 O 1.549 7 residues pruned to eliminate duplicates Z: 10 10.893 1.828 0.548 0.468 0.889 0.444 N 1.491 10 residues pruned to eliminate duplicates Z: 12 10.304 1.696 0.643 0.464 1.000 0.545 N 1.156 11 residues pruned to eliminate duplicates Z: 10 12.184 1.627 0.449 0.775 1.000 0.667 O 1.351 11 residues pruned to eliminate duplicates Z: 9 7.124 1.984 0.268 0.433 0.750 0.375 CB 1.431 Z: 8 9.280 2.018 0.236 0.647 0.857 0.429 CB 1.430 25 residues pruned to eliminate duplicates Z: 6 15.493 2.300 0.475 0.821 1.000 0.400 CB 1.545 11 residues pruned to eliminate duplicates Z: 7 13.590 2.092 0.365 0.721 1.000 0.333 CB 1.590 7 residues pruned to eliminate duplicates Z: 6 12.340 2.214 0.370 0.811 1.000 0.600 N 1.388 6 residues pruned to eliminate duplicates Z: 11 6.309 1.875 0.443 0.333 0.600 0.400 N 1.476 11 residues pruned to eliminate duplicates Z: 6 2.017 1.747 0.257 0.585 0.400 0.400 CB 0.947 3 residues pruned to eliminate duplicates Z: 6 5.410 2.066 0.397 0.711 0.600 0.400 CB 1.153 6 residues pruned to eliminate duplicates Z: 8 3.852 1.694 0.282 0.077 0.857 0.429 O 1.357 2 residues pruned to eliminate duplicates Z: 13 11.695 1.831 0.319 0.683 0.917 0.583 CB 1.290 13 residues pruned to eliminate duplicates Z: 12 10.110 1.917 0.100 0.520 0.909 0.727 N 1.559 12 residues pruned to eliminate duplicates Z: 7 6.547 1.896 0.203 0.419 0.833 0.833 N 1.530 9 residues pruned to eliminate duplicates Z: 7 2.773 1.335 0.035 0.656 1.000 0.667 CB 0.708 Z: 7 6.087 1.899 -0.017 0.473 1.000 0.667 CB 1.368 27 residues pruned to eliminate duplicates Z: 6 4.179 1.498 0.306 0.775 0.800 0.600 CB 0.937 Z: 11 7.364 1.596 0.374 0.645 0.800 0.400 N 1.160 7 residues pruned to eliminate duplicates Z: 9 5.249 1.718 0.131 0.356 1.000 0.375 CB 1.115 8 residues pruned to eliminate duplicates Z: 7 8.540 1.588 0.267 0.834 1.000 1.000 CB 1.298 Z: 14 9.926 1.802 0.280 0.787 0.923 0.769 CB 1.005 38 residues pruned to eliminate duplicates Z: 11 11.546 1.923 0.206 0.770 1.000 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 13 11.163 1.984 0.026 0.648 0.917 0.417 CB 1.504 Z: 11 13.559 1.718 0.652 0.803 0.900 0.800 CB 1.287 24 residues pruned to eliminate duplicates Z: 11 10.651 1.922 0.398 0.575 0.800 0.500 O 1.457 11 residues pruned to eliminate duplicates Z: 13 17.020 1.987 0.515 0.759 0.917 0.583 CB 1.414 11 residues pruned to eliminate duplicates Z: 14 12.810 1.855 0.432 0.745 0.769 0.692 CB 1.396 14 residues pruned to eliminate duplicates Z: 17 13.913 1.838 0.281 0.699 0.938 0.562 CB 1.315 25 residues pruned to eliminate duplicates Z: 13 18.150 1.946 0.374 0.794 1.000 0.500 N 1.514 13 residues pruned to eliminate duplicates Z: 16 13.413 1.918 0.260 0.750 0.867 0.800 CB 1.323 16 residues pruned to eliminate duplicates Z: 14 14.636 1.994 0.531 0.673 0.846 0.615 CB 1.340 14 residues pruned to eliminate duplicates Z: 13 10.570 1.928 0.223 0.659 0.750 0.333 O 1.488 13 residues pruned to eliminate duplicates Z: 13 13.286 1.973 0.463 0.759 0.833 0.750 CB 1.267 13 residues pruned to eliminate duplicates Z: 8 3.908 1.770 0.684 0.170 0.714 0.143 CB 1.035 Z: 8 3.503 1.312 0.473 0.596 0.714 0.571 CB 0.875 8 residues pruned to eliminate duplicates Z: 10 4.144 1.583 0.488 0.320 0.667 0.222 CB 1.072 242 residues left after pruning, divided into chains as follows: A: 18 B: 6 C: 9 D: 6 E: 11 F: 8 G: 10 H: 9 I: 9 J: 13 K: 14 L: 7 M: 11 N: 13 O: 29 P: 9 Q: 13 R: 6 S: 11 T: 16 U: 8 V: 6 CC for partial structure against native data = 12.62 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.401, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.468, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.640 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.540, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.546, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2547 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 632 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.196 1.962 0.617 0.676 0.875 0.875 CB 1.538 B: 8 15.192 2.086 0.718 0.808 1.000 0.857 CB 1.225 10 residues pruned to eliminate duplicates C: 7 6.415 1.876 0.185 0.723 0.667 0.500 CB 1.445 D: 6 4.487 1.631 0.833 0.304 0.600 0.400 CB 1.391 8 1.585 1.692 0.000 0.336 0.429 0.286 CB 0.988 ? E: 6 4.535 1.814 0.048 0.712 0.800 0.600 CB 1.101 F: 8 2.872 1.821 -0.117 0.375 0.857 0.571 N 0.900 G: 9 8.717 1.973 0.269 0.835 1.000 0.500 CB 0.922 8 residues pruned to eliminate duplicates H: 6 2.098 1.620 0.469 0.773 0.600 0.600 CB 0.516 5 residues pruned to eliminate duplicates I: 8 13.498 2.016 0.611 0.835 1.000 0.714 CB 1.177 8 residues pruned to eliminate duplicates J: 6 4.405 1.884 0.201 0.455 0.600 0.600 CB 1.520 K: 6 4.125 1.957 -0.176 0.448 0.800 0.400 CB 1.508 L: 11 14.974 1.920 0.489 0.791 0.900 0.600 CB 1.425 M: 9 21.372 1.921 1.176 0.870 1.000 0.750 CB 1.319 8 residues pruned to eliminate duplicates N: 8 6.728 1.811 -0.010 0.558 1.000 0.714 CB 1.340 6 residues pruned to eliminate duplicates O: 7 3.026 1.515 0.330 0.676 1.000 0.667 CB 0.521 P: 8 5.923 1.648 1.077 0.601 0.571 0.286 CB 1.040 Q: 9 8.027 1.628 0.966 0.823 0.750 0.500 CB 0.893 R: 8 8.861 2.026 0.065 0.893 1.000 0.857 CB 1.114 7 residues pruned to eliminate duplicates S: 7 3.678 1.836 -0.166 0.630 0.833 0.667 CB 1.041 T: 9 4.911 1.836 0.173 0.365 0.750 0.250 CB 1.244 6 residues pruned to eliminate duplicates U: 8 15.168 2.170 0.292 0.784 1.000 0.714 O 1.593 8 residues pruned to eliminate duplicates V: 6 3.010 1.642 0.614 0.279 0.600 0.400 CB 1.086 W: 6 6.472 1.610 0.416 0.669 0.800 0.800 O 1.358 X: 9 2.870 1.283 0.484 0.340 0.625 0.250 CB 1.015 Y: 8 5.413 1.812 0.032 0.825 1.000 0.857 CB 0.826 Z: 7 10.010 1.867 0.732 0.519 0.833 0.333 N 1.488 Z: 9 5.816 1.586 0.425 0.384 0.875 0.250 CB 1.176 Z: 6 3.413 1.333 0.214 0.623 0.800 0.400 N 1.050 Z: 9 9.918 1.787 0.460 0.898 1.000 0.875 CB 0.962 7 residues pruned to eliminate duplicates Z: 10 10.843 1.897 0.722 0.728 0.667 0.667 CB 1.351 10 residues pruned to eliminate duplicates Z: 8 2.198 1.857 -0.145 0.228 0.571 0.429 CB 1.257 Z: 6 2.054 1.417 0.007 0.453 0.800 0.600 CB 0.845 Z: 15 12.751 1.792 0.576 0.746 0.857 0.643 CB 1.130 11 residues pruned to eliminate duplicates Z: 9 3.474 1.503 0.492 0.254 0.625 0.250 CB 1.163 Z: 10 10.131 1.888 0.085 0.867 1.000 0.889 CB 1.207 Z: 8 5.797 1.798 0.129 0.601 0.857 0.857 CB 1.144 Z: 11 11.195 1.944 0.387 0.565 0.900 0.600 CB 1.370 Z: 12 5.274 1.586 0.346 0.388 0.727 0.364 CB 1.153 Z: 12 11.094 1.955 0.243 0.742 0.818 0.455 CB 1.355 Z: 6 6.001 1.608 0.122 0.598 1.000 0.400 CB 1.355 Z: 7 4.131 1.787 0.361 0.733 0.833 0.667 CB 0.675 Z: 10 4.256 1.756 0.784 0.262 0.444 0.333 N 1.337 Z: 10 9.890 1.617 0.592 0.769 1.000 0.556 CB 1.010 10 residues pruned to eliminate duplicates Z: 7 3.972 1.642 0.129 0.704 0.833 0.333 CB 0.872 8 1.774 1.350 0.253 0.273 0.714 0.429 CB 0.718 ? Z: 7 2.573 1.752 0.146 0.360 0.833 0.500 CB 0.730 Z: 6 3.276 1.816 0.194 0.377 0.600 0.400 CB 1.285 Z: 7 7.179 1.737 0.606 0.745 0.833 0.500 CB 1.013 Z: 9 13.504 1.985 0.340 0.904 1.000 0.875 CB 1.278 4 residues pruned to eliminate duplicates Z: 7 6.558 1.758 0.519 0.718 0.833 0.500 N 0.987 Z: 6 3.743 1.571 0.594 0.386 0.800 0.400 CB 0.942 Z: 7 4.984 1.713 0.350 0.823 0.667 0.667 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 5.838 1.218 0.672 0.858 1.000 0.800 N 0.944 Z: 11 5.850 1.597 0.129 0.316 0.900 0.600 O 1.397 Z: 6 3.117 1.493 0.380 0.448 0.600 0.600 N 1.190 Z: 11 4.723 1.874 0.353 0.332 0.700 0.300 CB 1.013 9 residues pruned to eliminate duplicates Z: 6 2.295 1.740 -0.049 0.298 0.600 0.600 CB 1.296 Z: 7 2.555 1.489 0.356 0.287 0.667 0.167 N 0.984 Z: 11 5.557 1.709 0.401 0.350 0.700 0.400 CB 1.233 9 residues pruned to eliminate duplicates Z: 9 3.101 1.335 0.574 0.312 0.750 0.250 CB 0.857 5 residues pruned to eliminate duplicates Z: 6 4.491 1.335 0.596 0.633 0.800 0.400 N 1.040 Z: 6 5.682 1.644 0.136 0.691 1.000 0.600 CB 1.143 Z: 9 2.646 1.541 0.216 0.183 0.625 0.375 CB 1.170 8 1.549 1.311 0.087 0.335 0.714 0.571 CB 0.689 ? Z: 12 4.675 1.647 0.125 0.430 0.727 0.545 CB 1.125 11 residues pruned to eliminate duplicates Z: 8 2.242 1.555 0.105 0.221 0.571 0.286 CB 1.197 Z: 11 5.991 1.630 0.575 0.593 0.900 0.700 CB 0.750 Z: 8 5.382 1.960 0.155 0.515 0.714 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 14 6.648 1.776 -0.142 0.538 0.846 0.538 CB 1.377 11 residues pruned to eliminate duplicates Z: 8 3.123 1.380 0.779 0.274 0.571 0.286 O 1.087 Z: 7 4.918 1.596 0.585 0.400 1.000 0.500 CB 0.882 Z: 8 3.959 1.502 0.738 0.403 0.571 0.286 N 1.111 6 1.025 1.651 0.558 0.283 0.400 0.200 CB 0.568 ? Z: 8 9.036 1.423 0.886 0.622 1.000 0.714 CB 1.135 Z: 6 2.872 1.232 0.336 0.747 1.000 0.600 O 0.626 Z: 8 5.713 1.865 0.286 0.438 0.857 0.429 CB 1.120 Z: 6 8.622 1.445 0.914 0.675 1.000 0.400 CB 1.187 Z: 9 9.503 1.821 0.549 0.575 0.875 0.375 N 1.266 9 residues pruned to eliminate duplicates Z: 12 5.502 1.743 0.028 0.365 0.909 0.273 CB 1.176 8 residues pruned to eliminate duplicates Z: 9 3.499 1.630 0.577 0.155 0.625 0.500 CB 1.175 Z: 7 5.814 1.590 0.195 0.523 0.833 0.667 O 1.465 Z: 9 5.617 1.705 0.550 0.814 0.750 0.625 CB 0.763 9 residues pruned to eliminate duplicates Z: 8 2.486 1.551 0.449 0.309 0.571 0.286 O 0.905 Z: 9 7.829 1.564 0.388 0.455 1.000 0.625 N 1.336 7 1.270 1.357 0.494 0.083 0.500 0.333 N 0.878 ? Z: 9 2.090 1.368 0.663 0.189 0.500 0.250 CB 0.942 Z: 11 5.255 1.737 0.214 0.286 0.800 0.300 CB 1.253 Z: 6 2.262 1.426 0.654 0.408 0.600 0.400 CB 0.787 Z: 7 7.189 1.566 0.416 0.798 1.000 0.833 N 1.020 Z: 7 2.449 1.286 0.406 0.340 0.667 0.333 N 0.988 Z: 7 7.892 1.701 0.632 0.758 0.833 0.667 CB 1.107 6 residues pruned to eliminate duplicates Z: 9 2.901 1.459 0.083 0.402 0.625 0.375 O 1.152 Z: 8 4.499 1.558 0.267 0.422 0.857 0.571 CB 1.090 Z: 7 5.306 1.586 0.470 0.429 1.000 0.833 CB 1.000 Z: 7 3.960 1.434 0.689 0.247 0.833 0.833 CB 1.071 Z: 8 4.474 1.428 0.814 0.435 0.714 0.571 CB 0.977 9 1.733 1.550 0.247 0.288 0.625 0.500 CB 0.644 ? Z: 15 5.975 1.684 0.275 0.297 0.786 0.357 CB 1.187 Z: 9 3.392 1.643 0.278 0.339 0.750 0.500 CB 0.909 Z: 14 6.432 1.631 0.439 0.362 0.769 0.231 CB 1.146 Z: 11 3.331 1.425 0.147 0.320 0.800 0.400 CB 0.982 Z: 10 4.582 1.782 0.235 0.164 0.778 0.778 CB 1.345 Z: 7 4.429 1.818 0.087 0.228 1.000 0.500 CB 1.256 Z: 8 10.380 1.450 0.635 0.850 1.000 0.857 CB 1.226 13 residues pruned to eliminate duplicates Z: 7 5.436 1.680 0.266 0.622 0.833 0.500 CB 1.116 Z: 9 3.989 1.987 0.443 0.523 0.625 0.375 CB 0.769 9 residues pruned to eliminate duplicates Z: 6 2.883 1.679 0.167 0.303 0.600 0.600 CB 1.365 Z: 6 7.359 1.798 0.427 0.754 1.000 0.600 N 1.023 12 residues pruned to eliminate duplicates Z: 7 3.207 1.410 0.104 0.560 0.833 0.833 N 0.952 Z: 6 2.956 1.569 0.914 0.293 0.400 0.400 CA 1.388 12 residues pruned to eliminate duplicates Z: 10 3.838 1.526 0.445 0.313 0.556 0.333 N 1.283 Z: 6 3.646 1.569 0.255 0.565 0.800 0.600 CB 0.972 6 1.858 1.551 0.321 0.351 0.400 0.400 CB 1.191 ? Z: 8 5.747 1.667 0.006 0.512 1.000 0.571 CB 1.280 8 1.983 1.093 0.311 0.799 0.571 0.571 CB 0.704 ? Z: 6 2.007 1.550 0.160 0.292 0.600 0.600 N 1.050 Z: 8 7.490 1.985 0.199 0.600 1.000 1.000 CB 1.081 Z: 10 2.888 1.569 0.317 0.180 0.667 0.333 CB 1.027 6 1.576 1.510 0.490 0.100 0.400 0.200 CB 1.305 ? Z: 7 3.187 1.414 0.205 0.285 0.833 0.333 O 1.168 Z: 11 7.326 1.802 0.328 0.355 0.900 0.400 N 1.258 11 residues pruned to eliminate duplicates Z: 8 3.670 1.628 0.509 0.301 0.857 0.286 CB 0.822 6 1.796 1.232 0.497 0.294 0.800 0.800 CB 0.685 ? Z: 16 5.673 1.437 0.457 0.394 0.733 0.533 N 1.067 6 1.837 1.511 0.520 0.237 0.800 0.400 CB 0.607 ? Z: 7 3.178 1.678 0.396 0.391 0.833 0.833 CB 0.745 6 residues pruned to eliminate duplicates Z: 11 8.370 1.797 0.448 0.488 0.800 0.500 CB 1.287 Z: 18 10.082 1.790 0.252 0.629 0.824 0.588 CB 1.173 15 residues pruned to eliminate duplicates Z: 6 2.524 1.394 0.451 0.471 0.600 0.400 CB 0.958 Z: 8 3.593 1.284 0.531 0.615 0.857 0.714 CB 0.723 Z: 7 5.895 1.691 0.185 0.704 0.833 0.833 O 1.196 7 residues pruned to eliminate duplicates Z: 10 3.593 1.376 0.655 0.294 0.778 0.444 N 0.852 Z: 7 4.671 1.449 0.747 0.476 0.667 0.500 N 1.157 7 residues pruned to eliminate duplicates Z: 9 13.151 2.118 0.424 0.824 0.875 0.625 CB 1.331 15 residues pruned to eliminate duplicates Z: 9 3.307 1.495 0.143 0.301 0.750 0.375 CB 1.140 7 1.912 1.784 -0.140 0.323 0.667 0.333 CB 0.927 ? 6 1.338 1.247 0.207 0.307 0.600 0.400 O 0.821 ? Z: 7 3.657 1.848 0.148 0.346 0.667 0.500 CB 1.247 Z: 7 6.812 1.589 0.909 0.698 0.833 0.667 CB 0.918 7 residues pruned to eliminate duplicates Z: 8 3.022 1.805 0.232 0.373 0.571 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 7 5.709 1.247 0.516 0.740 1.000 0.500 O 0.994 Z: 6 2.291 1.429 0.476 0.181 0.600 0.200 N 1.189 Z: 12 5.268 1.637 0.432 0.429 0.636 0.545 CB 1.146 Z: 20 9.812 1.890 0.076 0.440 0.895 0.474 CB 1.315 16 residues pruned to eliminate duplicates Z: 8 5.596 1.507 0.825 0.340 0.714 0.571 N 1.282 Z: 6 4.336 1.519 1.059 0.634 0.600 0.400 CB 0.911 Z: 6 5.519 1.561 0.818 0.630 1.000 0.400 N 0.770 Z: 7 6.842 1.902 0.731 0.225 0.833 0.333 N 1.405 Z: 9 9.242 1.611 0.620 0.723 0.875 0.625 N 1.171 Z: 11 7.480 1.820 0.445 0.435 0.600 0.200 N 1.603 Z: 7 7.080 1.943 0.540 0.499 1.000 0.667 CB 0.966 Z: 13 5.897 1.780 0.236 0.439 0.750 0.333 CB 1.099 13 residues pruned to eliminate duplicates Z: 6 2.366 1.315 0.295 0.460 0.800 0.600 N 0.810 Z: 13 5.200 1.712 0.045 0.412 0.833 0.500 CB 1.104 Z: 8 2.557 1.535 0.449 0.139 0.571 0.286 N 1.191 7 1.945 1.512 0.756 0.390 0.833 0.333 CB 0.403 ? Z: 6 3.033 1.459 0.989 0.281 0.600 0.200 N 0.998 Z: 11 13.011 2.050 0.459 0.725 0.800 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 6 4.471 1.313 0.376 0.789 0.800 0.800 O 1.073 Z: 8 4.816 1.596 0.935 0.256 0.714 0.429 N 1.091 Z: 7 3.347 1.526 0.201 0.246 1.000 0.500 N 0.999 8 residues pruned to eliminate duplicates Z: 11 4.526 1.692 0.217 0.130 0.800 0.700 CB 1.380 Z: 16 11.065 1.938 0.192 0.628 0.867 0.667 CB 1.265 9 residues pruned to eliminate duplicates Z: 6 2.524 1.189 0.314 0.428 0.800 0.800 C 0.973 Z: 7 2.938 1.302 0.463 0.311 0.833 0.500 CB 0.932 Z: 6 2.562 1.571 0.821 0.333 0.600 0.400 CB 0.801 Z: 10 11.224 1.944 0.605 0.794 0.778 0.444 CB 1.191 10 residues pruned to eliminate duplicates Z: 11 5.147 1.404 0.464 0.597 0.900 0.400 CB 0.802 Z: 10 8.597 1.660 0.301 0.820 1.000 0.778 O 1.005 Z: 9 4.976 1.634 0.226 0.499 0.875 0.500 CB 1.005 Z: 14 4.401 1.483 0.375 0.273 0.692 0.385 N 1.119 17 residues pruned to eliminate duplicates Z: 12 4.975 1.527 0.285 0.543 0.909 0.727 CB 0.807 Z: 8 5.365 1.787 0.258 0.431 0.857 0.429 CB 1.131 Z: 8 4.870 1.387 0.578 0.434 0.857 0.571 O 1.051 Z: 7 2.088 1.666 0.265 0.246 0.500 0.500 CB 1.084 Z: 6 7.073 1.481 0.918 0.748 0.800 0.400 N 1.115 Z: 8 3.295 1.561 0.173 0.355 0.714 0.429 N 1.113 Z: 10 3.125 1.654 0.852 0.166 0.556 0.222 CB 0.919 Z: 11 6.022 1.833 0.658 0.242 0.700 0.400 CB 1.205 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.045 1.512 0.412 0.433 0.600 0.600 CB 1.139 Z: 6 4.690 1.632 0.301 0.377 1.000 0.800 N 1.127 6 residues pruned to eliminate duplicates Z: 7 3.789 1.703 -0.057 0.239 1.000 0.500 CB 1.303 7 residues pruned to eliminate duplicates Z: 9 5.760 1.641 0.362 0.273 1.000 0.500 CB 1.180 10 residues pruned to eliminate duplicates Z: 7 9.036 1.742 0.597 0.475 1.000 0.667 O 1.360 8 residues pruned to eliminate duplicates Z: 6 4.881 1.754 0.578 0.512 0.600 0.600 CB 1.299 Z: 8 11.525 1.874 0.375 0.733 1.000 0.714 O 1.371 16 residues pruned to eliminate duplicates Z: 7 9.534 1.710 0.521 0.573 1.000 0.500 N 1.396 7 residues pruned to eliminate duplicates Z: 7 10.095 1.790 0.407 0.794 1.000 0.333 CB 1.264 7 residues pruned to eliminate duplicates Z: 11 12.349 1.880 0.293 0.669 1.000 0.800 CB 1.375 11 residues pruned to eliminate duplicates Z: 11 17.237 1.948 0.432 0.840 1.000 0.800 CB 1.458 9 residues pruned to eliminate duplicates Z: 11 16.790 1.910 0.645 0.876 1.000 0.900 CB 1.229 11 residues pruned to eliminate duplicates Z: 12 8.423 1.773 0.184 0.832 0.909 0.636 CB 0.999 12 residues pruned to eliminate duplicates 9 1.450 1.419 0.390 0.139 0.750 0.375 CB 0.542 ? Z: 10 7.614 1.919 0.467 0.355 0.667 0.222 CB 1.583 Z: 6 2.458 1.374 0.515 0.213 0.800 0.200 N 0.926 6 residues pruned to eliminate duplicates Z: 6 8.578 1.843 0.358 0.521 1.000 0.000 CB 1.502 14 residues pruned to eliminate duplicates Z: 7 5.388 1.832 -0.104 0.664 1.000 0.500 CB 1.151 Z: 8 6.901 1.600 0.354 0.772 1.000 1.000 CB 0.947 24 residues pruned to eliminate duplicates Z: 9 7.106 1.639 0.274 0.752 1.000 0.875 CB 0.960 9 residues pruned to eliminate duplicates Z: 9 5.535 1.682 0.290 0.472 0.875 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 7 8.082 1.797 0.274 0.705 1.000 1.000 CB 1.196 7 residues pruned to eliminate duplicates Z: 14 6.211 1.629 0.112 0.465 0.923 0.462 CB 1.068 15 residues pruned to eliminate duplicates Z: 12 9.504 1.636 0.428 0.730 0.909 0.636 CB 1.097 14 residues pruned to eliminate duplicates Z: 9 6.722 1.600 0.300 0.725 0.875 0.625 CB 1.066 9 residues pruned to eliminate duplicates Z: 6 4.318 1.542 0.698 0.315 0.800 0.200 N 1.131 4 residues pruned to eliminate duplicates Z: 7 4.316 1.741 0.361 0.301 0.833 0.500 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 4.803 1.652 -0.003 0.449 1.000 1.000 N 1.375 Z: 11 13.025 1.934 0.411 0.651 1.000 0.700 CB 1.312 Z: 10 18.112 2.013 0.717 0.755 0.889 0.667 CB 1.567 21 residues pruned to eliminate duplicates Z: 10 10.631 2.051 0.746 0.622 0.667 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 13 9.357 1.852 0.604 0.425 0.917 0.583 CB 1.072 10 residues pruned to eliminate duplicates Z: 13 14.686 1.749 0.646 0.766 0.917 0.667 CB 1.269 13 residues pruned to eliminate duplicates Z: 12 10.473 1.763 0.756 0.664 0.909 0.545 CB 0.963 21 residues pruned to eliminate duplicates Z: 6 3.375 1.816 0.787 0.482 0.800 0.200 CB 0.592 Z: 8 8.515 1.731 0.190 0.576 1.000 0.714 CB 1.451 Z: 7 9.692 1.866 0.533 0.683 0.833 0.667 CB 1.403 30 residues pruned to eliminate duplicates Z: 9 13.765 1.786 0.620 0.841 1.000 0.750 N 1.254 9 residues pruned to eliminate duplicates Z: 8 8.805 1.884 0.405 0.739 0.857 0.571 CB 1.184 8 residues pruned to eliminate duplicates Z: 9 6.956 1.894 0.302 0.589 0.750 0.375 CB 1.222 9 residues pruned to eliminate duplicates Z: 12 10.165 1.818 0.548 0.543 0.818 0.636 CB 1.276 14 residues pruned to eliminate duplicates Z: 9 10.149 1.975 0.578 0.607 0.875 0.500 CB 1.189 9 residues pruned to eliminate duplicates Z: 12 7.866 1.805 0.399 0.494 0.818 0.545 CB 1.156 12 residues pruned to eliminate duplicates Z: 23 7.766 1.737 0.125 0.415 0.773 0.455 CB 1.199 8 residues pruned to eliminate duplicates Z: 13 12.309 1.736 0.542 0.751 0.833 0.583 CB 1.273 28 residues pruned to eliminate duplicates Z: 15 6.809 1.511 0.231 0.602 0.786 0.500 CB 1.129 15 residues pruned to eliminate duplicates Z: 11 8.310 1.819 0.089 0.751 0.800 0.500 CB 1.326 11 residues pruned to eliminate duplicates Z: 8 6.031 1.736 0.412 0.468 0.857 0.286 CB 1.120 8 residues pruned to eliminate duplicates Z: 11 6.329 1.677 0.508 0.391 0.800 0.600 N 1.110 11 residues pruned to eliminate duplicates Z: 7 8.221 1.753 0.595 0.720 0.833 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 10 9.239 1.840 0.375 0.687 1.000 0.556 CB 1.026 10 residues pruned to eliminate duplicates Z: 12 10.990 1.819 0.262 0.726 0.909 0.455 CB 1.295 12 residues pruned to eliminate duplicates Z: 9 6.355 1.752 0.464 0.564 0.875 0.500 CB 0.941 9 residues pruned to eliminate duplicates Z: 12 12.612 1.894 0.462 0.844 1.000 0.545 CB 1.022 12 residues pruned to eliminate duplicates Z: 8 9.356 1.952 0.556 0.840 0.857 0.429 CB 1.014 8 residues pruned to eliminate duplicates Z: 9 8.515 1.738 0.807 0.656 1.000 0.750 CB 0.829 9 residues pruned to eliminate duplicates Z: 7 2.379 1.650 0.363 0.256 0.500 0.000 CB 1.143 Z: 8 4.906 1.570 0.408 0.570 0.714 0.286 CB 1.098 15 residues pruned to eliminate duplicates Z: 6 5.119 1.843 0.554 0.519 0.600 0.400 O 1.309 6 residues pruned to eliminate duplicates Z: 7 7.046 1.822 0.368 0.561 0.833 0.667 CB 1.306 7 residues pruned to eliminate duplicates Z: 6 12.075 1.802 0.500 0.854 1.000 0.800 CB 1.476 6 residues pruned to eliminate duplicates Z: 7 7.550 1.921 0.291 0.552 0.833 0.333 O 1.417 16 residues pruned to eliminate duplicates Z: 9 13.087 1.945 0.397 0.783 0.875 0.875 CB 1.518 9 residues pruned to eliminate duplicates Z: 8 13.088 1.934 0.494 0.852 0.857 0.714 N 1.478 8 residues pruned to eliminate duplicates Z: 8 12.900 1.964 0.394 0.801 0.857 0.714 N 1.596 8 residues pruned to eliminate duplicates Z: 9 10.623 2.045 0.431 0.547 0.875 0.375 CB 1.401 9 residues pruned to eliminate duplicates Z: 10 14.452 2.000 0.395 0.678 1.000 0.889 CB 1.466 9 residues pruned to eliminate duplicates Z: 10 16.246 2.038 0.500 0.707 0.889 0.778 CB 1.651 9 residues pruned to eliminate duplicates Z: 9 9.137 1.750 0.295 0.674 0.875 0.375 CB 1.388 10 residues pruned to eliminate duplicates Z: 10 13.822 1.769 0.673 0.719 1.000 0.889 CB 1.278 9 residues pruned to eliminate duplicates Z: 8 7.803 1.610 0.738 0.881 1.000 0.714 CB 0.763 8 residues pruned to eliminate duplicates Z: 10 10.521 1.765 0.589 0.658 0.889 0.556 CB 1.215 10 residues pruned to eliminate duplicates Z: 8 8.090 1.791 0.189 0.711 1.000 0.571 CB 1.185 8 residues pruned to eliminate duplicates Z: 10 6.677 1.838 0.105 0.652 1.000 0.556 CB 0.951 10 residues pruned to eliminate duplicates Z: 8 4.900 1.832 0.019 0.263 1.000 0.429 CB 1.299 Z: 12 5.671 1.690 0.358 0.517 0.727 0.455 CB 1.008 8 residues pruned to eliminate duplicates Z: 6 4.270 1.447 0.283 0.342 1.000 0.800 N 1.221 6 residues pruned to eliminate duplicates Z: 11 5.909 1.909 -0.060 0.316 0.900 0.500 CB 1.418 11 residues pruned to eliminate duplicates Z: 28 11.341 1.817 0.180 0.442 0.926 0.556 CB 1.167 28 residues pruned to eliminate duplicates Z: 8 5.878 1.551 0.445 0.532 0.857 0.571 CB 1.120 8 residues pruned to eliminate duplicates Z: 17 13.114 1.996 0.287 0.409 0.938 0.500 CB 1.498 29 residues pruned to eliminate duplicates Z: 7 9.383 1.842 0.607 0.342 1.000 0.500 CB 1.537 7 residues pruned to eliminate duplicates Z: 16 13.318 1.991 0.271 0.524 1.000 0.467 CB 1.327 16 residues pruned to eliminate duplicates Z: 19 12.460 1.946 0.285 0.439 0.944 0.667 CB 1.324 19 residues pruned to eliminate duplicates Z: 17 8.206 1.817 0.286 0.275 0.875 0.438 CB 1.294 17 residues pruned to eliminate duplicates Z: 22 11.867 1.924 0.278 0.413 0.952 0.571 CB 1.212 22 residues pruned to eliminate duplicates Z: 17 15.448 1.974 0.328 0.502 1.000 0.562 CB 1.470 18 residues pruned to eliminate duplicates Z: 13 7.433 1.671 0.270 0.562 0.833 0.583 CB 1.143 13 residues pruned to eliminate duplicates Z: 21 15.468 1.941 0.365 0.528 0.950 0.600 CB 1.337 21 residues pruned to eliminate duplicates Z: 22 14.514 1.968 0.355 0.488 0.857 0.571 CB 1.403 22 residues pruned to eliminate duplicates Z: 7 5.912 1.448 0.426 0.793 1.000 0.500 CB 0.904 Z: 8 3.521 1.590 -0.034 0.627 0.857 0.571 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 15.145 2.110 0.538 0.753 1.000 0.800 CB 1.666 6 residues pruned to eliminate duplicates Z: 11 10.644 1.741 0.480 0.551 0.900 0.400 CB 1.380 9 residues pruned to eliminate duplicates Z: 11 9.845 1.713 0.514 0.533 0.800 0.400 CB 1.453 11 residues pruned to eliminate duplicates Z: 7 11.040 1.778 0.679 0.720 1.000 0.500 N 1.237 7 residues pruned to eliminate duplicates Z: 11 11.623 1.791 0.534 0.540 0.900 0.300 CB 1.430 11 residues pruned to eliminate duplicates Z: 12 5.751 1.691 0.614 0.338 0.636 0.455 CB 1.191 12 residues pruned to eliminate duplicates Z: 11 8.133 1.574 0.644 0.506 0.900 0.700 N 1.098 8 residues pruned to eliminate duplicates Z: 7 9.811 2.088 0.161 0.667 0.833 0.333 O 1.698 7 residues pruned to eliminate duplicates Z: 7 9.388 2.126 0.151 0.730 0.833 0.500 N 1.530 7 residues pruned to eliminate duplicates Z: 7 13.825 2.052 0.546 0.829 1.000 0.667 N 1.338 6 residues pruned to eliminate duplicates Z: 8 10.275 1.854 0.236 0.757 1.000 0.571 CB 1.348 8 residues pruned to eliminate duplicates Z: 9 4.137 1.737 0.135 0.410 0.750 0.375 O 1.088 Z: 7 10.327 2.140 0.396 0.707 0.833 0.333 CB 1.403 12 residues pruned to eliminate duplicates Z: 9 5.457 1.979 0.164 0.416 0.750 0.250 CB 1.219 9 residues pruned to eliminate duplicates Z: 13 6.221 1.913 0.207 0.401 0.750 0.417 CB 1.151 24 residues pruned to eliminate duplicates Z: 12 9.625 2.008 0.180 0.477 0.818 0.364 CB 1.532 11 residues pruned to eliminate duplicates Z: 6 7.524 1.875 0.392 0.633 0.800 0.600 CB 1.423 5 residues pruned to eliminate duplicates Z: 6 2.438 1.692 0.148 0.257 0.600 0.400 O 1.237 Z: 6 5.320 1.640 -0.040 0.551 1.000 0.000 O 1.437 5 residues pruned to eliminate duplicates Z: 6 4.509 1.591 0.511 0.654 0.600 0.600 O 1.211 Z: 13 6.759 1.829 0.139 0.366 0.750 0.333 CB 1.442 22 residues pruned to eliminate duplicates Z: 8 5.866 1.759 0.180 0.744 0.857 0.571 O 1.002 8 residues pruned to eliminate duplicates Z: 11 5.585 1.691 0.249 0.546 0.700 0.400 N 1.142 11 residues pruned to eliminate duplicates Z: 8 3.919 1.467 0.465 0.562 0.714 0.714 O 0.909 Z: 8 3.947 1.335 0.442 0.616 0.857 0.571 O 0.810 8 residues pruned to eliminate duplicates Z: 8 4.591 1.625 0.049 0.566 0.857 0.143 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 3.794 1.807 -0.058 0.523 0.800 0.200 O 1.219 6 residues pruned to eliminate duplicates Z: 12 9.136 1.733 0.424 0.517 0.909 0.545 CB 1.207 10 residues pruned to eliminate duplicates Z: 14 8.666 1.793 0.241 0.760 0.846 0.692 CB 1.013 14 residues pruned to eliminate duplicates Z: 14 12.293 1.904 0.321 0.786 0.769 0.769 CB 1.370 14 residues pruned to eliminate duplicates Z: 14 10.395 1.842 0.226 0.766 0.923 0.615 CB 1.093 14 residues pruned to eliminate duplicates Z: 11 14.404 2.158 0.400 0.733 0.800 0.400 CB 1.528 14 residues pruned to eliminate duplicates Z: 14 14.323 1.899 0.428 0.818 1.000 0.769 CB 1.111 11 residues pruned to eliminate duplicates Z: 12 19.315 2.125 0.483 0.836 1.000 0.545 CB 1.384 16 residues pruned to eliminate duplicates Z: 14 16.600 1.991 0.217 0.831 1.000 0.538 CB 1.428 14 residues pruned to eliminate duplicates Z: 11 14.907 1.954 0.544 0.876 0.800 0.700 CB 1.419 11 residues pruned to eliminate duplicates Z: 12 15.680 2.014 0.630 0.616 0.909 0.727 N 1.420 12 residues pruned to eliminate duplicates Z: 11 18.369 2.093 0.473 0.822 0.900 0.700 CB 1.584 10 residues pruned to eliminate duplicates Z: 10 15.661 2.082 0.489 0.656 1.000 0.444 CB 1.457 10 residues pruned to eliminate duplicates Z: 12 15.183 2.025 0.557 0.786 0.818 0.636 CB 1.380 11 residues pruned to eliminate duplicates Z: 6 2.832 1.551 -0.043 0.405 1.000 0.600 CB 0.943 265 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 15 D: 8 E: 6 F: 10 G: 11 H: 7 I: 9 J: 11 K: 10 L: 12 M: 12 N: 11 O: 15 P: 7 Q: 11 R: 10 S: 12 T: 14 U: 12 V: 16 W: 34 CC for partial structure against native data = 13.84 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.402, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.601 for dens.mod. cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.537, Connect. = 0.659 for dens.mod. cycle 5 = 0.300, Contrast = 0.541, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.544, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.546, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.546, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2522 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.294 1.987 0.704 0.856 1.000 0.875 CB 1.101 B: 8 18.175 2.085 0.607 0.873 1.000 1.000 CB 1.492 C: 7 11.030 1.972 0.542 0.768 0.833 0.667 CB 1.402 D: 9 15.735 1.967 0.527 0.808 1.000 0.750 CB 1.416 9 residues pruned to eliminate duplicates E: 8 6.362 1.983 -0.112 0.560 0.857 0.571 CB 1.503 F: 6 4.078 1.954 -0.446 0.638 1.000 0.600 CB 1.482 6 residues pruned to eliminate duplicates G: 6 7.800 1.710 0.300 0.848 1.000 1.000 CB 1.164 H: 11 5.944 1.680 0.568 0.316 0.600 0.300 N 1.458 I: 7 6.220 1.867 0.406 0.666 1.000 0.500 CB 0.829 J: 11 5.448 2.001 0.007 0.465 0.700 0.400 CB 1.265 7 residues pruned to eliminate duplicates K: 8 8.316 1.893 0.409 0.682 0.857 0.714 CB 1.163 L: 6 6.709 1.873 0.554 0.789 0.800 0.600 CB 1.000 M: 13 19.778 1.842 0.974 0.814 1.000 0.750 CB 1.195 8 residues pruned to eliminate duplicates N: 10 6.220 1.701 0.296 0.452 1.000 0.444 CB 0.988 O: 9 13.307 1.944 0.516 0.765 0.875 0.750 CB 1.443 8 residues pruned to eliminate duplicates P: 12 11.014 1.930 0.322 0.710 0.818 0.545 O 1.314 9 residues pruned to eliminate duplicates Q: 8 4.959 1.824 -0.076 0.615 0.857 0.571 CB 1.164 R: 8 3.909 1.967 0.068 0.234 0.857 0.286 CB 1.118 S: 6 5.178 1.495 0.309 0.682 0.800 0.600 CB 1.252 T: 6 3.548 1.778 0.475 0.298 0.600 0.600 CB 1.264 U: 11 13.621 1.907 0.414 0.735 0.900 0.700 O 1.437 V: 8 3.743 1.648 0.118 0.602 0.857 0.571 CB 0.813 8 residues pruned to eliminate duplicates W: 6 2.861 1.814 -0.151 0.536 0.800 0.600 CB 1.003 6 residues pruned to eliminate duplicates X: 12 5.837 1.623 0.729 0.600 0.818 0.545 CB 0.697 12 residues pruned to eliminate duplicates Y: 12 5.262 1.612 0.101 0.471 0.727 0.545 O 1.266 12 residues pruned to eliminate duplicates Z: 12 8.663 1.853 -0.117 0.835 1.000 0.636 CB 1.196 12 residues pruned to eliminate duplicates Z: 9 4.405 1.857 0.226 0.377 0.625 0.375 CB 1.247 9 residues pruned to eliminate duplicates Z: 8 4.878 1.643 0.483 0.210 0.857 0.286 N 1.243 Z: 9 3.321 1.840 -0.066 0.342 0.500 0.500 N 1.624 9 residues pruned to eliminate duplicates Z: 7 5.481 1.918 0.156 0.354 0.833 0.333 CB 1.417 7 residues pruned to eliminate duplicates Z: 7 3.049 1.690 0.063 0.408 0.833 0.167 CB 0.916 Z: 12 3.927 1.526 0.587 0.345 0.636 0.455 CB 0.909 Z: 8 6.182 1.871 0.719 0.314 0.571 0.286 O 1.562 9 residues pruned to eliminate duplicates Z: 8 8.001 1.690 0.372 0.587 0.857 0.429 N 1.400 6 residues pruned to eliminate duplicates Z: 13 15.932 1.835 0.719 0.786 0.917 0.583 CB 1.236 9 residues pruned to eliminate duplicates Z: 9 9.638 1.881 0.446 0.856 0.750 0.625 CB 1.233 9 residues pruned to eliminate duplicates 6 1.863 1.495 0.362 0.291 0.600 0.400 CB 0.863 ? Z: 10 6.149 1.765 0.419 0.490 0.667 0.444 CB 1.240 Z: 6 5.609 1.623 0.468 0.582 1.000 0.600 N 0.972 Z: 6 2.107 1.634 -0.122 0.374 1.000 0.400 CB 0.752 Z: 6 5.801 1.603 0.607 0.481 0.800 0.400 N 1.282 Z: 6 4.380 1.920 0.284 0.542 0.600 0.600 CB 1.271 6 residues pruned to eliminate duplicates Z: 11 4.024 1.711 0.456 0.313 0.800 0.400 CB 0.786 Z: 8 4.630 1.766 0.395 0.331 0.571 0.429 N 1.495 8 residues pruned to eliminate duplicates Z: 7 3.604 1.424 0.841 0.371 0.667 0.333 CA 0.966 Z: 9 6.984 1.829 0.519 0.759 1.000 0.375 CB 0.706 9 residues pruned to eliminate duplicates Z: 7 4.159 1.396 0.066 0.716 0.833 0.833 O 1.126 Z: 12 9.786 2.005 0.195 0.727 0.818 0.455 CB 1.226 10 residues pruned to eliminate duplicates Z: 8 7.055 1.761 0.800 0.453 0.714 0.429 CB 1.236 8 residues pruned to eliminate duplicates Z: 9 8.957 2.068 0.466 0.671 1.000 0.625 CB 0.892 9 residues pruned to eliminate duplicates Z: 8 5.581 1.760 0.687 0.280 0.571 0.429 O 1.594 8 residues pruned to eliminate duplicates Z: 9 6.217 1.827 0.141 0.549 0.875 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 8 3.510 1.721 0.718 0.606 0.571 0.429 CB 0.710 Z: 10 12.283 1.875 0.635 0.865 1.000 0.889 CB 0.978 10 residues pruned to eliminate duplicates Z: 7 11.315 1.793 0.781 0.523 1.000 0.833 CB 1.414 6 residues pruned to eliminate duplicates Z: 6 5.489 1.583 0.283 0.714 0.800 0.600 CA 1.245 6 residues pruned to eliminate duplicates Z: 11 4.040 1.431 0.727 0.251 0.600 0.300 O 1.146 Z: 7 3.831 1.714 0.173 0.791 0.833 0.833 CB 0.723 7 residues pruned to eliminate duplicates Z: 9 6.564 1.662 0.403 0.711 0.875 0.875 CB 0.940 9 residues pruned to eliminate duplicates Z: 6 6.401 1.471 0.563 0.618 0.800 0.800 CB 1.392 Z: 8 7.790 1.634 0.277 0.750 0.857 0.714 O 1.316 Z: 10 5.323 1.608 0.427 0.477 0.778 0.556 CB 1.017 Z: 7 4.521 1.426 0.441 0.452 1.000 0.500 N 0.944 Z: 7 5.484 1.679 0.530 0.546 0.833 0.500 CB 1.000 7 1.738 1.504 0.666 0.256 0.833 0.333 CB 0.449 ? Z: 15 8.904 1.718 0.545 0.487 0.714 0.571 N 1.271 15 residues pruned to eliminate duplicates Z: 6 3.315 1.594 0.471 0.613 0.600 0.600 O 0.947 Z: 8 8.001 1.597 0.634 0.449 0.857 0.429 N 1.424 Z: 8 2.701 1.545 0.132 0.256 0.714 0.429 CB 1.082 7 residues pruned to eliminate duplicates Z: 6 10.333 1.670 0.878 0.489 1.000 0.400 O 1.489 Z: 7 3.519 1.429 0.371 0.324 0.833 0.500 N 1.068 7 residues pruned to eliminate duplicates 6 1.437 1.288 0.309 0.298 0.800 0.400 CB 0.597 ? Z: 8 2.423 1.420 0.041 0.268 0.714 0.286 O 1.129 Z: 6 3.365 1.583 0.325 0.513 0.600 0.400 CB 1.181 Z: 8 6.383 1.790 0.376 0.354 0.857 0.571 CB 1.338 Z: 6 2.514 1.498 -0.178 0.734 0.800 0.800 O 0.925 Z: 10 7.058 1.902 0.321 0.378 0.778 0.333 CB 1.371 10 residues pruned to eliminate duplicates Z: 10 4.961 1.705 0.041 0.598 0.889 0.889 CB 0.955 Z: 10 12.336 1.973 0.271 0.789 1.000 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 8 7.549 1.747 0.477 0.647 0.714 0.571 CB 1.350 Z: 6 2.774 1.220 0.224 0.803 1.000 0.800 N 0.638 Z: 14 7.991 1.596 0.444 0.446 0.923 0.308 CB 1.102 Z: 9 2.901 1.479 0.416 0.194 0.750 0.625 CB 0.941 Z: 8 6.701 1.755 -0.115 0.885 1.000 1.000 O 1.178 9 residues pruned to eliminate duplicates Z: 6 3.566 1.866 -0.194 0.296 1.000 0.600 CB 1.332 5 residues pruned to eliminate duplicates Z: 6 2.515 1.331 0.389 0.456 1.000 0.600 CB 0.636 Z: 14 5.404 1.639 0.253 0.211 0.846 0.538 CB 1.212 7 residues pruned to eliminate duplicates Z: 10 16.458 1.938 0.597 0.768 1.000 0.667 O 1.397 10 residues pruned to eliminate duplicates Z: 8 6.945 2.068 0.439 0.381 1.000 0.857 CB 1.002 Z: 6 5.548 1.475 0.152 0.776 1.000 0.800 CB 1.144 6 1.950 1.684 0.309 0.303 0.600 0.600 CB 0.821 ? Z: 7 3.916 1.714 0.070 0.343 0.833 0.667 CB 1.242 6 0.848 1.477 0.697 0.425 0.800 0.600 CB 0.204 ? Z: 6 2.782 1.601 0.449 0.268 0.600 0.600 CB 1.163 Z: 6 5.673 1.713 0.158 0.555 1.000 0.600 CB 1.213 Z: 14 4.116 1.636 0.517 0.190 0.692 0.462 CB 0.963 Z: 6 4.593 1.718 0.158 0.514 1.000 0.600 N 1.018 Z: 13 3.477 1.338 0.698 0.219 0.667 0.500 CB 0.921 Z: 6 3.960 1.445 0.496 0.365 1.000 0.600 N 0.947 Z: 8 3.778 1.702 0.162 0.463 0.714 0.143 CB 1.050 Z: 7 5.158 1.931 -0.073 0.754 0.833 0.667 CB 1.126 9 residues pruned to eliminate duplicates Z: 12 2.904 1.689 -0.107 0.278 0.818 0.636 CB 0.912 Z: 7 4.571 1.619 0.247 0.489 0.667 0.333 CB 1.402 19 residues pruned to eliminate duplicates Z: 9 10.476 1.865 0.458 0.817 1.000 0.750 CB 1.034 9 residues pruned to eliminate duplicates Z: 9 3.382 1.508 0.228 0.395 0.750 0.625 CB 0.962 Z: 8 3.856 1.804 0.491 0.312 0.571 0.429 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 3.018 1.646 -0.040 0.349 0.800 0.400 CB 1.257 Z: 10 11.217 1.708 0.600 0.693 0.889 0.778 CB 1.290 Z: 12 5.784 1.528 0.779 0.247 0.727 0.273 N 1.180 Z: 8 4.970 1.589 0.064 0.547 1.000 0.571 CB 1.061 9 residues pruned to eliminate duplicates Z: 11 3.297 1.301 0.256 0.261 0.800 0.500 CB 1.048 Z: 11 10.286 1.808 0.338 0.876 1.000 0.700 CB 0.978 11 residues pruned to eliminate duplicates Z: 10 5.495 1.502 0.362 0.490 0.778 0.556 CB 1.162 Z: 7 4.075 1.692 0.127 0.407 0.833 0.833 CB 1.154 6 residues pruned to eliminate duplicates Z: 6 3.178 1.641 0.046 0.313 0.800 0.400 CB 1.272 Z: 15 3.307 1.481 0.149 0.358 0.714 0.429 CB 0.848 8 1.380 1.406 0.211 0.221 0.571 0.429 CB 0.743 ? Z: 6 2.862 1.311 0.825 0.381 0.800 0.400 CB 0.759 Z: 6 3.628 1.406 0.329 0.574 0.800 0.800 N 1.011 Z: 6 2.873 1.419 0.265 0.517 0.800 0.800 N 0.880 Z: 7 6.338 1.611 0.285 0.498 1.000 0.500 O 1.252 Z: 11 4.092 1.620 0.259 0.340 0.500 0.300 CB 1.511 Z: 6 2.671 1.704 0.212 0.248 0.800 0.400 CB 0.966 Z: 6 3.232 1.479 0.376 0.374 0.800 0.600 CB 1.016 Z: 10 9.100 1.665 0.665 0.663 0.889 0.667 N 1.058 Z: 11 3.734 1.544 0.296 0.241 0.700 0.400 CB 1.137 11 residues pruned to eliminate duplicates Z: 7 2.258 1.196 0.706 0.624 0.833 0.500 O 0.482 7 residues pruned to eliminate duplicates Z: 6 4.560 1.708 0.214 0.473 0.800 0.400 CB 1.263 Z: 6 2.852 1.075 0.653 0.544 0.800 0.400 O 0.859 Z: 6 2.386 1.570 -0.068 0.381 0.800 0.600 O 1.034 Z: 6 2.203 1.199 0.608 0.389 0.800 0.400 N 0.719 Z: 6 2.740 1.521 0.520 0.329 0.600 0.200 CB 1.066 Z: 11 4.894 1.510 0.296 0.331 0.800 0.400 CB 1.190 Z: 7 2.925 1.311 1.109 0.343 0.667 0.500 O 0.768 Z: 12 3.001 1.612 0.348 0.150 0.636 0.545 CB 1.007 Z: 11 6.905 1.700 0.529 0.526 0.700 0.300 N 1.169 11 residues pruned to eliminate duplicates Z: 9 2.611 1.773 -0.224 0.372 0.625 0.375 CB 1.230 Z: 6 3.303 1.533 0.425 0.440 0.800 0.600 CB 0.899 Z: 6 3.029 1.685 0.709 0.277 0.600 0.200 CB 1.009 7 1.980 1.383 0.631 0.392 0.667 0.333 N 0.602 ? Z: 6 2.611 1.628 0.637 0.178 0.600 0.400 O 1.077 Z: 14 8.538 1.797 0.108 0.407 0.923 0.462 CB 1.421 12 residues pruned to eliminate duplicates Z: 8 6.120 1.718 0.650 0.337 0.714 0.429 CB 1.365 Z: 7 3.130 1.668 0.362 0.502 0.500 0.500 O 1.123 7 residues pruned to eliminate duplicates Z: 8 2.612 1.579 0.271 0.381 0.714 0.286 CB 0.782 8 residues pruned to eliminate duplicates Z: 7 7.559 1.447 0.808 0.806 1.000 0.333 CB 0.903 Z: 6 7.100 1.686 1.001 0.296 0.800 0.400 CB 1.479 Z: 6 3.006 1.409 1.016 0.297 0.600 0.400 O 0.990 Z: 6 4.212 1.509 0.482 0.497 0.800 0.800 CB 1.057 6 residues pruned to eliminate duplicates Z: 6 2.334 1.248 0.607 0.299 0.800 0.600 O 0.814 Z: 7 4.749 1.662 -0.040 0.477 0.833 0.500 N 1.493 Z: 6 3.661 1.563 1.196 0.137 0.600 0.200 N 1.249 Z: 7 2.635 1.383 0.337 0.241 0.833 0.500 CB 0.943 Z: 7 4.190 1.355 0.307 0.627 0.833 0.667 N 1.028 Z: 9 11.108 1.697 0.467 0.794 0.875 0.750 CB 1.394 10 residues pruned to eliminate duplicates Z: 8 3.661 1.432 0.480 0.414 0.857 0.571 CB 0.834 Z: 17 11.649 1.881 0.552 0.479 0.750 0.375 CB 1.359 21 residues pruned to eliminate duplicates Z: 8 5.396 1.807 0.298 0.462 0.714 0.429 CB 1.266 Z: 7 6.688 1.648 0.643 0.817 0.833 0.833 CB 0.919 8 residues pruned to eliminate duplicates Z: 9 8.206 1.806 0.695 0.668 0.625 0.500 CB 1.298 Z: 6 2.960 1.650 0.290 0.468 0.600 0.400 CB 1.071 6 residues pruned to eliminate duplicates Z: 9 2.181 1.709 0.255 0.160 0.500 0.375 CB 1.088 Z: 7 2.498 1.422 0.330 0.247 0.833 0.333 CB 0.866 Z: 9 4.097 1.643 0.377 0.308 0.750 0.625 CB 1.056 Z: 7 6.509 1.811 0.238 0.886 0.833 0.833 CB 1.026 Z: 20 11.593 1.971 0.292 0.501 0.842 0.421 CB 1.239 17 residues pruned to eliminate duplicates Z: 9 2.364 1.609 0.201 0.306 0.750 0.625 CB 0.715 Z: 6 2.633 1.021 0.359 0.661 1.000 0.800 CB 0.731 Z: 13 6.440 1.541 0.208 0.413 0.917 0.500 N 1.194 Z: 8 2.070 1.305 0.096 0.233 0.714 0.571 CB 1.046 Z: 7 2.489 1.677 0.429 0.117 0.667 0.333 CB 1.031 Z: 10 2.802 1.276 0.501 0.291 0.667 0.444 N 0.925 Z: 7 3.127 1.310 0.787 0.255 0.833 0.500 CB 0.867 Z: 6 4.486 1.282 0.527 0.586 1.000 0.800 CB 0.944 Z: 6 3.323 1.165 0.562 0.484 1.000 0.600 CB 0.831 Z: 10 4.564 1.733 0.373 0.364 0.778 0.444 CB 0.951 10 residues pruned to eliminate duplicates Z: 6 2.490 1.345 0.355 0.435 1.000 0.400 CB 0.653 7 1.960 1.553 0.267 0.091 0.667 0.167 CB 1.031 ? Z: 6 2.730 1.602 0.523 0.100 0.600 0.200 CB 1.390 Z: 9 3.820 1.456 0.442 0.393 0.750 0.500 CB 0.961 Z: 6 2.192 1.280 0.310 0.506 1.000 0.800 CB 0.580 Z: 10 9.597 1.680 0.634 0.411 0.889 0.444 CB 1.439 Z: 6 2.852 1.399 0.595 0.282 0.600 0.600 N 1.217 Using tripeptides from previous cycle as seeds Z: 11 5.006 1.571 0.601 0.278 0.600 0.300 N 1.350 Z: 8 5.449 1.823 0.375 0.330 0.714 0.143 CB 1.385 11 residues pruned to eliminate duplicates Z: 7 5.017 1.658 0.302 0.384 0.833 0.333 N 1.289 Z: 6 5.832 1.662 0.657 0.599 0.600 0.400 CB 1.437 6 residues pruned to eliminate duplicates 6 1.621 1.307 0.411 0.128 0.800 0.600 CB 0.783 ? 6 1.797 1.729 0.029 0.134 0.600 0.200 CB 1.187 ? Z: 11 8.022 2.033 0.051 0.482 0.800 0.400 CB 1.511 10 residues pruned to eliminate duplicates Z: 6 2.698 1.352 0.741 0.487 0.800 0.800 N 0.649 Z: 6 3.609 1.601 0.503 0.243 0.600 0.400 CA 1.504 6 residues pruned to eliminate duplicates Z: 8 5.606 1.508 0.590 0.371 0.857 0.571 N 1.184 7 residues pruned to eliminate duplicates Z: 6 3.351 1.395 0.504 0.508 0.600 0.200 CB 1.182 6 residues pruned to eliminate duplicates Z: 6 4.068 1.532 0.238 0.633 0.800 0.400 O 1.058 6 residues pruned to eliminate duplicates Z: 7 4.529 1.676 0.118 0.366 0.833 0.833 CB 1.368 7 residues pruned to eliminate duplicates Z: 7 9.060 1.739 0.538 0.542 1.000 0.833 O 1.328 Z: 10 6.095 1.742 -0.011 0.661 0.889 0.778 CB 1.142 10 residues pruned to eliminate duplicates Z: 10 16.430 2.043 0.306 0.865 1.000 1.000 CB 1.504 10 residues pruned to eliminate duplicates Z: 10 12.954 2.047 0.165 0.851 1.000 0.889 CB 1.340 10 residues pruned to eliminate duplicates Z: 9 10.951 1.995 0.078 0.775 1.000 0.750 CB 1.411 9 residues pruned to eliminate duplicates Z: 10 16.575 2.025 0.292 0.849 1.000 0.778 CB 1.566 11 residues pruned to eliminate duplicates Z: 9 14.932 2.045 0.332 0.888 1.000 1.000 CB 1.396 9 residues pruned to eliminate duplicates Z: 11 15.782 2.018 0.412 0.913 1.000 0.900 CB 1.239 10 residues pruned to eliminate duplicates Z: 11 17.886 1.986 0.402 0.931 1.000 0.900 CB 1.419 11 residues pruned to eliminate duplicates Z: 10 12.075 1.957 0.332 0.825 0.778 0.667 CB 1.499 10 residues pruned to eliminate duplicates Z: 14 7.529 1.852 0.424 0.313 0.769 0.385 CB 1.267 13 residues pruned to eliminate duplicates Z: 10 5.961 1.674 0.502 0.368 0.778 0.111 CB 1.171 13 residues pruned to eliminate duplicates Z: 7 6.369 1.737 0.206 0.486 1.000 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 11 7.718 1.759 0.399 0.375 0.800 0.400 CB 1.418 11 residues pruned to eliminate duplicates Z: 10 9.772 2.056 0.432 0.374 0.778 0.333 CB 1.627 17 residues pruned to eliminate duplicates Z: 6 5.117 1.687 0.175 0.761 1.000 0.600 N 0.916 Z: 7 5.234 1.745 0.014 0.771 1.000 0.500 CB 0.950 6 residues pruned to eliminate duplicates Z: 11 4.192 1.698 -0.130 0.607 0.800 0.600 CB 1.014 5 residues pruned to eliminate duplicates Z: 12 10.319 1.738 0.138 0.758 1.000 0.636 CB 1.250 13 residues pruned to eliminate duplicates Z: 11 6.698 1.761 -0.005 0.700 0.800 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 10 7.717 1.765 0.221 0.678 0.889 0.667 CB 1.140 10 residues pruned to eliminate duplicates Z: 17 7.621 1.512 0.363 0.431 0.875 0.562 N 1.134 11 residues pruned to eliminate duplicates Z: 10 9.634 1.747 0.204 0.780 1.000 0.667 CB 1.193 10 residues pruned to eliminate duplicates Z: 8 3.273 1.582 0.307 0.361 0.571 0.429 CB 1.217 8 residues pruned to eliminate duplicates Z: 6 3.759 1.605 0.328 0.487 0.600 0.400 N 1.331 6 residues pruned to eliminate duplicates Z: 11 10.633 1.981 0.671 0.550 0.900 0.400 CB 1.075 10 residues pruned to eliminate duplicates Z: 9 20.135 1.980 0.731 0.873 1.000 0.875 CB 1.512 9 residues pruned to eliminate duplicates Z: 11 10.948 1.945 0.787 0.562 0.700 0.600 CB 1.340 11 residues pruned to eliminate duplicates Z: 13 11.717 1.898 0.571 0.484 0.833 0.500 CB 1.383 13 residues pruned to eliminate duplicates Z: 10 18.382 2.076 1.056 0.664 0.778 0.556 CB 1.586 12 residues pruned to eliminate duplicates Z: 10 23.767 2.033 0.950 0.906 1.000 0.667 CB 1.422 11 residues pruned to eliminate duplicates Z: 10 21.543 2.036 0.931 0.818 0.889 0.667 CB 1.559 10 residues pruned to eliminate duplicates Z: 12 17.058 1.941 0.935 0.620 0.909 0.545 CB 1.345 8 residues pruned to eliminate duplicates Z: 7 11.172 1.716 0.991 0.753 0.833 0.667 CB 1.278 7 residues pruned to eliminate duplicates Z: 6 10.139 1.864 0.951 0.620 0.800 0.600 O 1.392 6 residues pruned to eliminate duplicates Z: 14 10.124 1.677 0.605 0.529 0.769 0.385 N 1.317 7 residues pruned to eliminate duplicates Z: 9 12.337 1.853 0.482 0.769 1.000 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 11 8.925 1.791 0.571 0.346 0.800 0.400 CB 1.482 11 residues pruned to eliminate duplicates Z: 13 7.176 1.752 0.221 0.475 0.833 0.333 CB 1.192 13 residues pruned to eliminate duplicates Z: 12 9.925 1.778 0.620 0.460 0.727 0.364 CB 1.487 12 residues pruned to eliminate duplicates Z: 11 13.216 1.901 0.690 0.567 0.800 0.600 CB 1.524 11 residues pruned to eliminate duplicates Z: 12 15.238 1.901 0.704 0.615 0.909 0.727 CB 1.400 12 residues pruned to eliminate duplicates Z: 11 7.481 1.770 0.671 0.526 0.700 0.600 CB 1.114 11 residues pruned to eliminate duplicates Z: 11 7.860 1.704 0.253 0.685 0.900 0.500 CB 1.091 Z: 8 5.156 1.708 0.484 0.458 0.714 0.571 CB 1.124 8 residues pruned to eliminate duplicates Z: 12 10.556 1.763 0.521 0.694 0.909 0.545 CB 1.093 10 residues pruned to eliminate duplicates Z: 12 8.368 1.656 0.573 0.682 0.909 0.727 CB 0.901 12 residues pruned to eliminate duplicates Z: 9 6.195 1.917 0.368 0.407 0.750 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 11 8.396 1.806 0.317 0.749 0.800 0.700 CB 1.117 11 residues pruned to eliminate duplicates Z: 9 10.641 1.855 0.308 0.768 1.000 0.875 CB 1.222 9 residues pruned to eliminate duplicates Z: 13 9.854 1.756 0.203 0.722 1.000 0.667 CB 1.102 13 residues pruned to eliminate duplicates Z: 13 10.378 1.720 0.490 0.643 0.750 0.417 CB 1.363 13 residues pruned to eliminate duplicates Z: 13 8.432 1.749 0.261 0.611 0.917 0.667 CB 1.084 13 residues pruned to eliminate duplicates Z: 7 5.363 1.806 0.395 0.676 0.667 0.500 N 1.108 7 residues pruned to eliminate duplicates Z: 14 7.430 1.704 0.480 0.689 0.923 0.692 CB 0.745 14 residues pruned to eliminate duplicates Z: 11 4.339 1.604 0.498 0.265 0.800 0.600 N 0.933 Z: 6 2.503 1.543 0.531 0.302 0.600 0.400 CB 0.985 Z: 6 9.547 1.683 0.633 0.756 1.000 0.800 CB 1.236 4 residues pruned to eliminate duplicates Z: 6 5.901 1.645 0.590 0.624 0.800 0.600 CB 1.122 6 residues pruned to eliminate duplicates Z: 11 7.231 1.748 0.220 0.488 0.900 0.700 CB 1.206 Z: 9 14.731 1.855 0.477 0.893 1.000 0.875 CB 1.364 11 residues pruned to eliminate duplicates Z: 7 16.383 2.030 0.523 0.793 1.000 0.500 N 1.673 8 residues pruned to eliminate duplicates Z: 13 9.960 1.867 0.386 0.485 0.750 0.417 N 1.503 13 residues pruned to eliminate duplicates Z: 16 8.093 1.657 0.355 0.416 0.800 0.467 CB 1.270 16 residues pruned to eliminate duplicates Z: 10 9.628 1.859 0.709 0.477 0.778 0.444 CB 1.329 13 residues pruned to eliminate duplicates Z: 10 18.840 1.978 0.671 0.686 1.000 0.778 CB 1.602 10 residues pruned to eliminate duplicates Z: 9 7.775 1.778 0.527 0.727 0.875 0.625 O 0.943 Z: 6 8.440 1.826 0.650 0.796 1.000 0.800 CB 0.966 6 residues pruned to eliminate duplicates Z: 9 6.966 1.788 0.086 0.821 1.000 0.875 CB 0.961 17 residues pruned to eliminate duplicates Z: 8 6.556 1.722 0.206 0.789 0.857 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 7 7.708 1.725 0.270 0.804 1.000 0.833 CB 1.101 11 residues pruned to eliminate duplicates Z: 9 10.571 1.686 0.615 0.833 1.000 1.000 O 1.030 9 residues pruned to eliminate duplicates Z: 10 12.189 1.721 0.792 0.782 0.889 0.778 CB 1.157 10 residues pruned to eliminate duplicates Z: 10 13.897 1.807 0.658 0.835 1.000 1.000 CB 1.158 10 residues pruned to eliminate duplicates Z: 8 10.254 1.928 0.597 0.657 0.714 0.571 CB 1.523 10 residues pruned to eliminate duplicates Z: 10 9.494 1.729 0.496 0.615 0.889 0.222 CB 1.234 8 residues pruned to eliminate duplicates Z: 10 9.611 1.805 0.540 0.535 0.889 0.444 CB 1.252 18 residues pruned to eliminate duplicates Z: 7 6.709 1.991 0.771 0.380 0.667 0.167 CB 1.323 7 residues pruned to eliminate duplicates Z: 13 7.971 1.670 0.778 0.307 0.750 0.250 CB 1.281 13 residues pruned to eliminate duplicates Z: 10 9.222 1.614 0.582 0.679 0.889 0.667 CB 1.148 10 residues pruned to eliminate duplicates Z: 18 6.100 1.622 0.512 0.287 0.647 0.529 CB 1.185 18 residues pruned to eliminate duplicates Z: 13 7.834 1.699 0.468 0.364 0.917 0.750 N 1.145 13 residues pruned to eliminate duplicates Z: 14 8.457 1.663 0.354 0.338 0.923 0.846 N 1.347 12 residues pruned to eliminate duplicates Z: 7 12.842 2.148 0.281 0.686 1.000 0.333 CB 1.607 6 residues pruned to eliminate duplicates Z: 8 8.936 2.005 0.200 0.636 0.857 0.286 CB 1.441 8 residues pruned to eliminate duplicates Z: 9 8.470 1.848 0.305 0.351 1.000 0.375 N 1.459 9 residues pruned to eliminate duplicates Z: 8 8.557 1.915 0.446 0.507 0.857 0.429 CB 1.353 8 residues pruned to eliminate duplicates Z: 11 6.903 1.863 0.331 0.450 0.600 0.400 CB 1.545 4 residues pruned to eliminate duplicates Z: 7 6.763 2.015 0.359 0.569 0.667 0.000 N 1.414 7 residues pruned to eliminate duplicates Z: 10 8.049 2.016 0.110 0.472 0.778 0.333 CB 1.587 10 residues pruned to eliminate duplicates Z: 14 9.239 1.989 0.481 0.307 0.769 0.154 CB 1.402 13 residues pruned to eliminate duplicates Z: 6 7.994 1.967 0.393 0.644 1.000 0.800 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 6.636 1.702 0.519 0.671 0.833 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 6 5.225 1.771 0.344 0.493 0.800 0.400 CB 1.236 6 residues pruned to eliminate duplicates Z: 11 4.023 1.742 0.256 0.284 0.900 0.400 CB 0.824 Z: 9 6.151 1.759 0.277 0.693 0.750 0.500 CB 1.082 8 residues pruned to eliminate duplicates Z: 7 4.683 1.742 0.360 0.561 0.667 0.333 N 1.142 Z: 10 7.574 1.703 0.328 0.583 0.778 0.667 CB 1.326 18 residues pruned to eliminate duplicates Z: 6 6.592 1.948 0.239 0.623 0.800 0.400 CB 1.360 6 residues pruned to eliminate duplicates Z: 10 10.730 2.013 0.372 0.373 0.889 0.222 N 1.669 9 residues pruned to eliminate duplicates Z: 13 12.979 1.983 0.142 0.853 0.917 0.833 CB 1.335 12 residues pruned to eliminate duplicates Z: 13 9.078 1.856 0.083 0.745 0.833 0.750 CB 1.256 13 residues pruned to eliminate duplicates Z: 11 5.539 1.899 0.256 0.352 0.700 0.500 CB 1.232 Z: 13 16.678 2.028 0.365 0.842 1.000 0.750 CB 1.296 23 residues pruned to eliminate duplicates Z: 13 22.543 2.021 0.637 0.804 1.000 0.500 N 1.508 14 residues pruned to eliminate duplicates Z: 14 12.942 1.894 0.561 0.775 0.923 0.615 CB 1.032 14 residues pruned to eliminate duplicates Z: 14 14.212 1.895 0.666 0.707 0.769 0.538 CB 1.345 14 residues pruned to eliminate duplicates Z: 14 13.723 1.994 0.487 0.755 0.846 0.692 CB 1.209 14 residues pruned to eliminate duplicates Z: 12 12.631 2.069 0.374 0.723 0.818 0.545 CB 1.339 12 residues pruned to eliminate duplicates Z: 13 14.349 2.104 0.532 0.742 0.833 0.750 CB 1.242 11 residues pruned to eliminate duplicates Z: 12 14.895 1.981 0.495 0.762 0.909 0.545 CB 1.322 12 residues pruned to eliminate duplicates Z: 14 6.546 1.963 0.501 0.564 0.769 0.538 CB 0.753 14 residues pruned to eliminate duplicates Z: 15 11.156 1.901 0.449 0.603 0.857 0.500 CB 1.144 15 residues pruned to eliminate duplicates Z: 15 13.932 1.959 0.598 0.693 0.857 0.714 CB 1.164 15 residues pruned to eliminate duplicates Z: 8 4.764 1.878 0.184 0.159 0.857 0.429 CB 1.434 8 residues pruned to eliminate duplicates Z: 7 4.747 1.863 0.282 0.141 0.833 0.333 CB 1.519 7 residues pruned to eliminate duplicates Z: 8 7.833 2.065 0.153 0.368 0.857 0.429 CB 1.671 8 residues pruned to eliminate duplicates Z: 21 12.189 1.978 0.167 0.542 0.900 0.550 CB 1.259 23 residues pruned to eliminate duplicates Z: 6 4.365 1.816 0.398 0.242 0.800 0.600 N 1.295 6 residues pruned to eliminate duplicates Z: 14 12.910 1.978 0.546 0.417 0.846 0.462 N 1.508 17 residues pruned to eliminate duplicates Z: 12 12.376 1.691 0.757 0.668 0.909 0.455 CB 1.183 12 residues pruned to eliminate duplicates Z: 15 12.243 2.007 0.305 0.524 0.929 0.571 CB 1.313 15 residues pruned to eliminate duplicates Z: 21 12.832 2.002 0.187 0.506 0.850 0.500 CB 1.413 21 residues pruned to eliminate duplicates Z: 18 11.237 1.958 0.090 0.502 0.882 0.353 CB 1.444 18 residues pruned to eliminate duplicates Z: 17 13.775 2.041 0.275 0.479 0.938 0.375 CB 1.442 17 residues pruned to eliminate duplicates Z: 12 9.987 2.001 0.152 0.592 0.909 0.727 CB 1.316 12 residues pruned to eliminate duplicates Z: 22 11.521 1.918 0.199 0.500 0.952 0.619 CB 1.148 22 residues pruned to eliminate duplicates Z: 16 14.522 2.029 0.423 0.571 0.867 0.467 CB 1.399 16 residues pruned to eliminate duplicates Z: 21 12.135 2.016 0.100 0.506 0.900 0.600 CB 1.352 21 residues pruned to eliminate duplicates Z: 20 11.926 1.930 0.167 0.492 1.000 0.632 CB 1.225 20 residues pruned to eliminate duplicates Z: 20 14.154 1.973 0.386 0.506 0.895 0.632 CB 1.320 20 residues pruned to eliminate duplicates Z: 25 12.689 1.930 0.287 0.432 0.875 0.667 CB 1.280 25 residues pruned to eliminate duplicates Z: 23 13.766 1.941 0.304 0.465 0.864 0.500 CB 1.391 23 residues pruned to eliminate duplicates Z: 30 13.976 1.888 0.242 0.423 0.862 0.448 CB 1.391 49 residues pruned to eliminate duplicates Z: 10 3.626 1.510 0.267 0.386 0.778 0.444 CB 0.917 10 residues pruned to eliminate duplicates Z: 19 9.479 1.900 0.188 0.570 0.944 0.444 CB 0.980 19 residues pruned to eliminate duplicates Z: 9 2.626 1.766 0.080 0.177 0.750 0.250 CB 0.958 9 residues pruned to eliminate duplicates Z: 9 5.952 1.705 0.347 0.440 0.750 0.500 CB 1.298 Z: 7 5.990 1.456 0.426 0.524 1.000 0.667 CB 1.150 6 residues pruned to eliminate duplicates 274 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 11 D: 6 E: 9 F: 9 G: 6 H: 13 I: 8 J: 10 K: 7 L: 11 M: 12 N: 9 O: 15 P: 13 Q: 13 R: 11 S: 10 T: 14 U: 12 V: 15 W: 30 X: 6 Y: 8 CC for partial structure against native data = 15.09 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.426, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.651 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.656 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.661 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.664 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.549, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2548 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 605 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.653 2.167 0.304 0.762 0.857 0.857 CB 0.946 B: 11 16.368 1.894 0.569 0.800 1.000 0.700 CB 1.341 C: 10 26.853 2.113 0.923 0.815 1.000 0.889 CB 1.675 10 residues pruned to eliminate duplicates D: 11 17.319 1.972 0.644 0.756 0.900 0.700 CB 1.494 11 residues pruned to eliminate duplicates E: 11 12.879 1.888 0.178 0.869 0.900 0.600 CB 1.486 F: 12 12.589 1.872 0.788 0.778 0.818 0.636 CB 1.084 G: 13 7.926 1.787 0.676 0.617 0.750 0.500 CB 0.912 13 residues pruned to eliminate duplicates H: 6 4.039 1.239 0.632 0.613 0.800 0.800 N 1.004 I: 6 2.848 1.864 0.431 0.261 0.400 0.400 N 1.570 J: 10 6.468 2.073 -0.152 0.865 1.000 0.778 CB 0.899 8 residues pruned to eliminate duplicates K: 12 6.737 1.800 0.308 0.763 0.727 0.455 CB 0.939 L: 6 3.421 1.691 0.522 0.293 0.600 0.400 CB 1.249 6 1.591 1.691 0.541 0.290 0.800 0.600 CB 0.432 ? M: 12 7.797 1.657 0.432 0.401 0.818 0.727 N 1.344 9 residues pruned to eliminate duplicates N: 8 5.620 1.594 0.697 0.331 0.714 0.429 O 1.324 O: 6 4.421 1.655 0.817 0.299 0.600 0.400 O 1.372 P: 15 6.254 1.637 0.559 0.233 0.714 0.286 N 1.251 8 residues pruned to eliminate duplicates Q: 10 6.936 1.807 0.389 0.353 0.667 0.333 N 1.619 R: 10 13.677 1.874 0.516 0.883 1.000 0.889 CB 1.161 11 residues pruned to eliminate duplicates S: 8 3.715 1.719 0.076 0.253 0.714 0.286 CB 1.412 T: 8 7.331 1.792 0.521 0.646 0.857 0.571 CB 1.035 U: 10 3.125 1.696 0.081 0.372 0.667 0.444 CB 0.978 V: 8 2.294 1.567 0.262 0.229 0.714 0.571 CB 0.842 W: 7 4.427 1.376 0.340 0.666 0.833 0.667 CB 1.009 X: 7 4.025 1.835 0.369 0.305 0.667 0.500 CB 1.218 Y: 9 2.591 1.705 -0.094 0.292 0.750 0.250 CB 0.998 Z: 12 3.445 1.513 0.548 0.276 0.545 0.364 CB 1.048 Z: 6 6.574 2.136 -0.237 0.716 1.000 0.600 CB 1.485 Z: 6 4.218 1.683 0.718 0.522 1.000 0.600 CB 0.638 Z: 9 8.112 1.654 0.103 0.836 0.875 0.750 O 1.345 Z: 6 6.535 1.267 0.580 0.810 1.000 0.800 CA 1.114 Z: 12 3.151 1.626 0.283 0.206 0.727 0.364 CB 0.887 Z: 9 9.334 1.839 0.466 0.645 0.875 0.625 N 1.221 9 residues pruned to eliminate duplicates Z: 9 11.371 1.917 0.804 0.756 0.875 0.750 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 5.885 1.592 0.890 0.496 0.833 0.667 CB 0.962 Z: 7 5.136 1.663 0.842 0.475 0.500 0.500 N 1.405 Z: 7 4.938 2.083 -0.211 0.480 0.833 0.667 CB 1.503 Z: 7 5.510 1.605 0.282 0.532 0.833 0.833 N 1.270 Z: 6 6.669 1.766 0.552 0.288 1.000 0.200 N 1.381 Z: 6 3.211 1.683 0.315 0.487 0.800 0.600 CB 0.822 Z: 7 3.160 1.420 0.918 0.334 0.667 0.500 O 0.852 7 1.051 1.572 0.364 0.248 0.667 0.333 CB 0.401 ? Z: 7 2.433 1.716 0.206 0.461 0.500 0.500 N 1.000 7 residues pruned to eliminate duplicates Z: 8 9.905 1.524 0.899 0.803 0.857 0.571 CB 1.158 14 residues pruned to eliminate duplicates Z: 6 5.367 1.781 0.384 0.412 0.800 0.400 N 1.335 Z: 10 5.823 1.823 0.280 0.424 0.667 0.333 CB 1.350 7 residues pruned to eliminate duplicates Z: 6 8.458 1.763 0.775 0.832 0.800 0.800 O 1.134 Z: 23 10.737 1.810 0.139 0.456 0.909 0.545 CB 1.277 4 residues pruned to eliminate duplicates Z: 7 7.184 1.668 0.262 0.806 0.833 0.500 N 1.280 Z: 7 4.553 1.693 0.519 0.560 0.500 0.333 N 1.363 Z: 10 4.009 1.573 0.063 0.472 0.778 0.667 CB 1.057 Z: 9 4.837 1.780 0.229 0.438 0.750 0.625 CB 1.110 8 residues pruned to eliminate duplicates Z: 8 4.588 1.772 0.356 0.336 0.714 0.571 CB 1.208 8 residues pruned to eliminate duplicates Z: 9 3.817 1.723 0.495 0.323 0.625 0.500 N 1.019 Z: 12 10.378 1.707 0.433 0.629 0.909 0.455 CB 1.247 13 residues pruned to eliminate duplicates Z: 6 4.082 1.496 0.603 0.550 0.800 0.800 CB 0.906 Z: 6 2.074 1.527 -0.037 0.484 1.000 0.800 CB 0.641 Z: 6 4.108 1.539 0.445 0.310 0.800 0.600 N 1.275 Z: 11 6.865 1.708 0.250 0.514 0.900 0.400 N 1.114 11 residues pruned to eliminate duplicates Z: 6 2.966 1.759 0.141 0.401 0.600 0.600 CB 1.222 Z: 6 2.747 1.675 -0.054 0.298 0.800 0.400 N 1.215 Z: 6 9.525 1.831 0.485 0.786 1.000 1.000 CB 1.218 Z: 8 4.042 1.706 0.417 0.272 0.571 0.286 N 1.433 Z: 8 6.134 1.707 0.501 0.775 0.571 0.571 CB 1.242 Z: 6 4.069 1.533 0.397 0.457 0.800 0.600 CB 1.110 Z: 7 4.284 1.662 0.430 0.316 0.667 0.500 O 1.353 Z: 6 3.993 1.495 0.315 0.709 0.600 0.400 CB 1.252 Z: 6 6.467 1.552 0.843 0.574 0.800 0.400 CB 1.176 Z: 7 5.399 1.661 0.389 0.514 0.833 0.833 CB 1.131 Z: 9 6.829 1.851 0.381 0.394 0.750 0.500 CB 1.409 Z: 7 4.105 1.607 0.439 0.318 0.667 0.500 O 1.329 Z: 8 4.437 1.536 0.752 0.244 0.714 0.571 N 1.172 Z: 7 2.485 1.351 0.112 0.361 0.833 0.500 CB 0.942 Z: 11 6.792 1.807 0.272 0.452 0.900 0.600 CB 1.090 11 residues pruned to eliminate duplicates Z: 10 11.391 2.003 0.402 0.658 0.889 0.333 N 1.314 Z: 6 2.465 0.924 0.832 0.737 1.000 0.400 O 0.526 Z: 6 2.079 1.353 0.331 0.678 0.600 0.600 CB 0.730 Z: 7 8.692 1.925 0.182 0.880 1.000 0.833 CB 1.131 Z: 6 3.365 1.570 0.220 0.557 0.600 0.600 CB 1.238 Z: 8 3.892 1.677 0.757 0.340 0.571 0.429 CB 1.040 Z: 7 2.230 1.277 0.642 0.267 0.667 0.333 N 0.850 Z: 7 2.391 1.510 0.321 0.255 0.667 0.333 N 0.972 Z: 8 3.530 1.323 0.191 0.669 0.857 0.429 CB 0.845 Z: 13 4.643 1.595 0.430 0.160 0.750 0.250 CB 1.189 7 residues pruned to eliminate duplicates Z: 15 7.264 1.823 0.246 0.529 0.786 0.571 CB 1.057 15 residues pruned to eliminate duplicates Z: 12 6.620 1.635 0.359 0.411 0.818 0.545 CB 1.205 Z: 8 2.538 1.543 0.423 0.191 0.571 0.286 CB 1.106 Z: 9 4.520 1.705 0.270 0.476 0.750 0.625 CB 1.008 Z: 7 8.895 1.822 0.822 0.524 0.833 0.500 CB 1.282 7 residues pruned to eliminate duplicates Z: 8 3.093 1.558 -0.144 0.450 0.857 0.714 CB 1.076 Z: 12 7.890 1.797 0.268 0.652 0.727 0.636 O 1.246 Z: 6 3.546 1.400 0.506 0.595 0.800 0.600 CB 0.859 7 1.211 1.401 0.507 0.229 0.667 0.167 CB 0.482 ? Z: 9 2.577 1.559 0.017 0.321 0.875 0.625 CB 0.800 Z: 6 7.380 1.604 0.583 0.560 1.000 0.400 CB 1.226 Z: 10 3.602 1.424 0.187 0.269 0.889 0.556 CB 1.039 Z: 6 3.712 1.481 -0.012 0.507 1.000 0.800 N 1.127 3 residues pruned to eliminate duplicates Z: 6 3.660 1.523 0.286 0.476 0.800 0.800 CB 1.071 Z: 6 3.524 1.683 0.325 0.303 0.800 0.600 CB 1.100 Z: 6 3.935 1.765 0.225 0.253 0.800 0.400 N 1.352 6 residues pruned to eliminate duplicates Z: 7 8.351 1.547 0.486 0.806 1.000 0.667 CB 1.135 Z: 7 2.303 1.629 0.243 0.290 0.500 0.500 N 1.175 Z: 8 2.725 1.586 0.158 0.298 0.857 0.429 CB 0.819 Z: 7 3.327 1.403 0.692 0.690 0.833 0.833 CB 0.577 Z: 6 2.798 1.599 0.387 0.294 0.800 0.600 O 0.888 Z: 9 2.158 1.659 -0.101 0.323 0.625 0.375 CB 0.995 9 residues pruned to eliminate duplicates Z: 7 4.154 1.532 0.429 0.243 0.833 0.500 O 1.251 Z: 16 4.237 1.520 0.314 0.191 0.800 0.600 CB 0.991 Z: 19 12.360 1.785 0.443 0.400 0.889 0.444 CB 1.413 17 residues pruned to eliminate duplicates Z: 11 5.396 1.820 0.034 0.391 0.700 0.500 CB 1.453 5 residues pruned to eliminate duplicates Z: 8 3.787 1.870 -0.024 0.478 0.857 0.714 CB 0.936 Z: 11 4.246 1.666 0.660 0.135 0.800 0.200 CB 0.956 Z: 10 7.204 1.938 0.797 0.741 0.556 0.444 CB 1.000 10 residues pruned to eliminate duplicates Z: 7 2.933 1.510 -0.044 0.426 0.833 0.333 N 1.074 Z: 7 2.131 1.543 0.432 0.248 0.500 0.333 CB 1.052 Z: 6 4.749 1.713 0.384 0.298 0.800 0.600 CB 1.402 4 residues pruned to eliminate duplicates Z: 6 4.388 1.577 0.132 0.759 1.000 0.600 CB 0.873 Z: 7 2.606 1.724 0.171 0.471 0.667 0.500 CB 0.815 Z: 7 4.320 1.431 0.544 0.352 0.833 0.333 CB 1.124 Z: 12 7.145 1.766 0.276 0.745 0.818 0.455 CB 0.938 12 residues pruned to eliminate duplicates Z: 12 6.475 1.663 0.119 0.503 0.818 0.364 N 1.278 7 residues pruned to eliminate duplicates Z: 6 8.174 1.640 0.681 0.622 1.000 0.800 CB 1.181 Z: 6 4.191 1.789 0.482 0.641 1.000 0.600 CB 0.619 Z: 6 2.190 1.284 0.882 0.347 0.600 0.400 N 0.797 Z: 6 4.421 1.978 -0.158 0.448 0.800 0.800 CB 1.565 6 residues pruned to eliminate duplicates 6 1.909 1.283 0.225 0.469 0.600 0.400 CA 0.933 ? Z: 12 3.064 1.562 0.158 0.127 0.727 0.273 CB 1.119 Z: 10 5.477 1.652 0.829 0.152 0.778 0.222 N 1.192 Z: 6 4.475 1.669 -0.200 0.609 1.000 0.800 N 1.351 6 residues pruned to eliminate duplicates Z: 9 6.618 1.631 1.010 0.326 0.750 0.500 CB 1.152 Z: 10 4.364 1.686 0.383 0.274 0.556 0.444 N 1.451 6 1.547 1.380 0.405 0.360 0.400 0.400 CB 1.038 ? Z: 6 3.037 1.197 0.758 0.295 0.800 0.400 CB 1.015 Z: 8 3.983 1.483 0.401 0.213 0.857 0.571 CB 1.186 Z: 9 4.289 1.588 0.436 0.456 0.875 0.500 N 0.795 Z: 6 2.596 1.192 0.798 0.300 0.800 0.600 CB 0.847 Z: 7 6.602 1.568 0.694 0.537 0.833 0.667 N 1.175 6 1.914 1.240 0.586 0.485 0.800 0.600 CB 0.552 ? 7 1.514 1.339 0.205 0.247 0.500 0.333 CB 1.026 ? Z: 6 9.494 2.009 0.700 0.398 1.000 0.200 CB 1.384 Z: 9 12.105 1.867 0.540 0.664 0.875 0.500 O 1.462 9 residues pruned to eliminate duplicates Z: 6 3.147 1.293 0.742 0.535 0.800 0.600 CB 0.755 Z: 7 4.170 1.360 0.822 0.479 0.833 0.500 CB 0.842 Z: 7 5.734 1.577 0.325 0.463 0.833 0.333 CB 1.397 Z: 7 3.026 1.421 0.391 0.529 0.833 0.333 N 0.729 Z: 13 5.130 1.542 0.325 0.281 0.750 0.667 CB 1.238 13 residues pruned to eliminate duplicates Z: 8 2.958 1.556 0.265 0.144 0.857 0.286 CB 1.029 Z: 6 3.492 1.444 0.325 0.408 1.000 0.400 CB 0.899 Z: 6 2.692 1.436 0.604 0.276 0.800 0.400 O 0.842 Z: 6 2.268 1.377 0.506 0.293 0.600 0.400 N 1.028 Z: 6 3.798 1.347 0.478 0.478 1.000 0.800 N 0.873 Z: 7 3.404 1.285 0.351 0.489 0.833 0.333 CB 0.971 Z: 7 2.776 1.500 0.181 0.246 0.667 0.500 CB 1.286 Z: 6 3.756 1.357 0.640 0.350 0.800 0.400 N 1.111 Z: 16 7.268 1.583 0.405 0.335 0.800 0.467 CB 1.263 Z: 12 4.149 1.404 0.534 0.254 0.909 0.364 CB 0.847 Z: 6 3.560 1.702 0.327 0.123 0.800 0.200 CB 1.414 Z: 9 2.486 1.372 0.280 0.316 0.750 0.500 CB 0.818 Z: 10 7.385 1.786 0.340 0.584 0.889 0.556 CB 1.067 Z: 7 3.804 1.480 0.231 0.447 0.833 0.500 CB 1.080 Using tripeptides from previous cycle as seeds Z: 8 6.959 1.568 0.864 0.471 0.714 0.429 N 1.297 12 residues pruned to eliminate duplicates 6 1.674 1.271 0.457 0.241 0.600 0.400 CB 0.910 ? Z: 6 8.420 1.874 0.458 0.762 0.800 0.600 N 1.365 6 residues pruned to eliminate duplicates Z: 7 9.151 1.647 0.726 0.741 0.833 0.667 CB 1.270 7 residues pruned to eliminate duplicates Z: 7 6.599 1.675 0.714 0.629 0.833 0.500 CB 0.998 7 residues pruned to eliminate duplicates Z: 8 3.560 1.542 0.480 0.329 0.571 0.429 O 1.245 Z: 9 5.465 1.716 0.637 0.389 0.750 0.250 CB 1.032 Z: 8 4.453 1.743 0.461 0.237 0.714 0.000 CB 1.256 8 residues pruned to eliminate duplicates Z: 10 5.309 1.771 0.722 0.219 0.667 0.222 CB 1.210 8 residues pruned to eliminate duplicates Z: 6 4.684 1.516 0.519 0.424 0.800 0.800 CB 1.231 6 residues pruned to eliminate duplicates Z: 10 8.519 1.714 0.291 0.544 1.000 0.333 N 1.230 21 residues pruned to eliminate duplicates 6 0.984 1.370 0.238 0.282 0.600 0.600 O 0.553 ? Z: 8 4.961 1.477 0.442 0.469 0.857 0.429 CB 1.060 Z: 6 5.964 1.684 0.491 0.386 0.800 0.600 N 1.500 9 residues pruned to eliminate duplicates Z: 6 2.382 1.422 0.476 0.308 0.600 0.400 CB 1.047 6 residues pruned to eliminate duplicates Z: 9 2.410 1.409 0.562 0.062 0.750 0.125 CB 0.918 Z: 9 6.003 1.890 0.187 0.323 0.875 0.625 CB 1.314 10 residues pruned to eliminate duplicates Z: 6 3.251 1.430 0.084 0.466 1.000 0.400 CB 0.971 6 residues pruned to eliminate duplicates Z: 13 5.128 1.769 0.170 0.192 0.750 0.417 CB 1.378 12 residues pruned to eliminate duplicates Z: 7 3.491 1.651 0.294 0.429 0.833 0.667 N 0.862 7 residues pruned to eliminate duplicates Z: 10 5.492 1.952 -0.058 0.251 0.889 0.556 CB 1.491 12 residues pruned to eliminate duplicates Z: 6 3.148 1.541 -0.125 0.343 1.000 0.400 O 1.239 5 residues pruned to eliminate duplicates Z: 7 7.373 1.670 0.487 0.496 1.000 0.667 CB 1.217 Z: 10 14.879 2.077 0.356 0.844 1.000 0.778 CB 1.311 10 residues pruned to eliminate duplicates Z: 11 19.991 1.876 0.706 0.828 1.000 0.600 O 1.487 11 residues pruned to eliminate duplicates Z: 7 10.210 1.853 0.544 0.677 0.833 0.500 N 1.485 7 residues pruned to eliminate duplicates Z: 8 12.263 2.081 0.285 0.795 0.857 0.571 CB 1.562 8 residues pruned to eliminate duplicates Z: 10 13.305 2.088 0.211 0.747 0.889 0.667 CB 1.582 10 residues pruned to eliminate duplicates Z: 10 18.961 2.116 0.392 0.830 1.000 0.778 CB 1.614 10 residues pruned to eliminate duplicates Z: 10 20.805 2.097 0.450 0.889 1.000 0.778 CB 1.642 10 residues pruned to eliminate duplicates Z: 10 12.768 2.047 0.299 0.843 0.889 0.778 CB 1.341 9 residues pruned to eliminate duplicates Z: 10 17.720 2.064 0.475 0.862 1.000 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 8 4.086 1.512 -0.110 0.718 1.000 0.571 CB 0.942 Z: 6 6.600 1.743 0.303 0.464 1.000 0.800 O 1.348 7 residues pruned to eliminate duplicates Z: 6 5.070 1.759 0.237 0.361 1.000 0.800 CB 1.210 5 residues pruned to eliminate duplicates Z: 6 4.440 1.371 0.403 0.762 1.000 0.800 N 0.819 Z: 10 22.317 2.119 0.642 0.871 1.000 0.667 CB 1.560 23 residues pruned to eliminate duplicates Z: 10 22.828 2.049 0.739 0.879 1.000 0.778 CB 1.549 9 residues pruned to eliminate duplicates Z: 10 23.498 2.064 0.939 0.795 0.889 0.556 O 1.700 10 residues pruned to eliminate duplicates Z: 7 3.828 2.295 0.457 0.265 0.500 0.500 CB 1.222 7 residues pruned to eliminate duplicates Z: 12 19.904 2.047 0.811 0.661 0.818 0.455 N 1.703 12 residues pruned to eliminate duplicates Z: 10 24.857 2.148 0.782 0.840 0.889 0.556 CB 1.817 10 residues pruned to eliminate duplicates Z: 11 21.784 2.132 0.791 0.729 0.900 0.400 CB 1.631 11 residues pruned to eliminate duplicates Z: 12 20.512 2.018 0.732 0.882 0.818 0.636 CB 1.565 12 residues pruned to eliminate duplicates Z: 9 7.084 1.588 1.150 0.282 0.750 0.625 N 1.252 9 residues pruned to eliminate duplicates Z: 9 6.525 1.634 0.895 0.339 0.750 0.125 O 1.184 Z: 8 9.988 1.624 0.745 0.684 0.857 0.429 O 1.313 7 residues pruned to eliminate duplicates Z: 8 8.274 1.646 0.738 0.718 0.714 0.429 N 1.257 8 residues pruned to eliminate duplicates Z: 8 3.787 1.556 0.541 0.286 0.714 0.143 N 1.063 Z: 11 4.551 1.652 0.121 0.550 0.900 0.600 CB 0.822 Z: 9 10.124 1.741 0.319 0.796 1.000 0.625 CB 1.203 10 residues pruned to eliminate duplicates Z: 7 8.053 1.732 0.361 0.662 0.833 0.333 CB 1.440 9 residues pruned to eliminate duplicates Z: 6 5.457 1.774 0.456 0.436 1.000 0.400 CB 1.009 5 residues pruned to eliminate duplicates Z: 9 10.705 1.788 0.382 0.710 0.875 0.750 CB 1.446 8 residues pruned to eliminate duplicates Z: 10 8.907 1.772 0.671 0.660 0.667 0.556 CB 1.297 10 residues pruned to eliminate duplicates Z: 7 5.872 1.994 0.361 0.569 0.667 0.333 CB 1.239 7 residues pruned to eliminate duplicates Z: 10 8.364 1.665 0.450 0.659 0.778 0.556 CB 1.281 Z: 9 7.168 1.621 0.531 0.773 0.750 0.500 N 1.070 8 residues pruned to eliminate duplicates Z: 14 10.091 1.571 0.368 0.704 0.923 0.615 CB 1.171 11 residues pruned to eliminate duplicates Z: 13 10.248 1.650 0.384 0.802 1.000 0.667 CB 0.995 13 residues pruned to eliminate duplicates Z: 11 12.217 1.679 0.672 0.800 1.000 0.900 CB 1.059 13 residues pruned to eliminate duplicates Z: 12 8.382 1.579 0.352 0.667 0.818 0.364 N 1.240 12 residues pruned to eliminate duplicates Z: 11 8.314 1.729 0.507 0.602 0.800 0.700 CB 1.144 11 residues pruned to eliminate duplicates Z: 9 3.710 1.716 0.011 0.483 0.750 0.250 CB 1.025 9 residues pruned to eliminate duplicates Z: 9 6.490 1.756 0.784 0.395 0.625 0.375 N 1.310 8 residues pruned to eliminate duplicates Z: 12 8.683 1.710 0.403 0.772 0.818 0.364 CB 1.049 12 residues pruned to eliminate duplicates Z: 6 6.636 1.845 0.661 0.732 0.600 0.200 CB 1.310 6 residues pruned to eliminate duplicates Z: 8 8.676 1.693 0.545 0.791 0.857 0.714 O 1.134 8 residues pruned to eliminate duplicates Z: 8 9.463 1.779 0.387 0.731 0.857 0.571 CB 1.374 8 residues pruned to eliminate duplicates Z: 9 13.761 2.068 0.199 0.653 1.000 0.500 O 1.701 18 residues pruned to eliminate duplicates Z: 7 12.613 1.868 0.361 0.872 1.000 0.500 O 1.475 12 residues pruned to eliminate duplicates Z: 7 15.008 1.967 0.509 0.859 1.000 0.667 O 1.518 7 residues pruned to eliminate duplicates Z: 9 14.927 1.942 0.666 0.639 1.000 0.625 CB 1.432 7 residues pruned to eliminate duplicates Z: 10 13.711 1.895 0.600 0.622 1.000 0.556 CB 1.344 9 residues pruned to eliminate duplicates Z: 7 7.629 1.821 0.359 0.760 1.000 0.667 O 0.999 4 residues pruned to eliminate duplicates Z: 10 12.915 1.781 0.603 0.759 1.000 0.556 CB 1.199 9 residues pruned to eliminate duplicates Z: 10 10.799 1.869 0.168 0.885 1.000 1.000 CB 1.190 10 residues pruned to eliminate duplicates Z: 9 8.460 1.840 0.236 0.702 0.875 0.750 N 1.251 9 residues pruned to eliminate duplicates Z: 7 5.723 1.572 0.758 0.462 0.833 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 7 5.474 1.639 0.899 0.342 0.833 0.500 N 1.023 7 residues pruned to eliminate duplicates Z: 10 5.097 1.739 0.498 0.307 0.778 0.556 N 1.040 8 residues pruned to eliminate duplicates Z: 10 6.975 1.631 0.187 0.761 0.778 0.444 CB 1.224 Z: 7 7.336 1.798 0.277 0.668 1.000 0.333 CB 1.117 7 residues pruned to eliminate duplicates Z: 6 3.941 1.697 0.747 0.584 0.600 0.200 CB 0.914 6 residues pruned to eliminate duplicates Z: 9 4.908 1.782 0.496 0.327 0.750 0.250 CB 1.050 6 residues pruned to eliminate duplicates Z: 7 2.701 1.666 0.422 0.499 0.667 0.333 CB 0.699 7 residues pruned to eliminate duplicates Z: 7 4.004 1.832 0.426 0.323 0.500 0.333 N 1.522 7 residues pruned to eliminate duplicates Z: 6 6.569 1.765 0.314 0.352 1.000 0.400 O 1.487 6 residues pruned to eliminate duplicates Z: 15 7.107 1.790 0.335 0.355 0.643 0.286 N 1.447 15 residues pruned to eliminate duplicates Z: 6 3.396 1.763 0.217 0.502 0.600 0.200 CB 1.177 6 residues pruned to eliminate duplicates Z: 10 4.922 1.614 0.285 0.748 0.778 0.556 N 0.815 Z: 6 6.603 1.865 0.285 0.713 0.800 0.400 N 1.270 9 residues pruned to eliminate duplicates Z: 14 6.910 1.862 0.343 0.452 0.615 0.154 CB 1.307 15 residues pruned to eliminate duplicates Z: 6 7.687 1.700 0.499 0.461 1.000 0.200 CB 1.403 6 residues pruned to eliminate duplicates Z: 6 8.472 2.265 0.200 0.325 1.000 0.200 CB 1.689 7 residues pruned to eliminate duplicates Z: 6 3.421 1.405 0.424 0.409 0.800 0.600 N 1.052 5 residues pruned to eliminate duplicates Z: 12 13.903 1.926 0.233 0.841 0.909 0.455 O 1.447 21 residues pruned to eliminate duplicates Z: 13 17.829 1.962 0.512 0.828 0.917 0.583 CB 1.424 13 residues pruned to eliminate duplicates Z: 8 12.970 2.025 0.410 0.677 0.857 0.429 O 1.701 8 residues pruned to eliminate duplicates Z: 10 13.542 1.999 0.697 0.695 0.778 0.556 CB 1.432 17 residues pruned to eliminate duplicates Z: 14 16.535 1.904 0.474 0.782 0.923 0.538 CB 1.381 14 residues pruned to eliminate duplicates Z: 9 16.868 1.927 0.539 0.892 1.000 0.750 N 1.445 9 residues pruned to eliminate duplicates Z: 13 15.665 1.888 0.591 0.767 1.000 0.750 CB 1.188 10 residues pruned to eliminate duplicates Z: 15 19.904 1.853 0.685 0.738 0.929 0.714 N 1.482 15 residues pruned to eliminate duplicates Z: 13 15.606 2.075 0.498 0.723 0.833 0.667 CB 1.422 14 residues pruned to eliminate duplicates Z: 12 16.730 1.946 0.557 0.770 0.909 0.545 N 1.442 12 residues pruned to eliminate duplicates Z: 12 10.702 1.983 0.404 0.629 0.818 0.636 N 1.254 12 residues pruned to eliminate duplicates Z: 9 9.987 1.876 0.439 0.668 1.000 0.750 CB 1.119 9 residues pruned to eliminate duplicates Z: 12 7.063 1.900 0.320 0.485 0.727 0.364 N 1.185 12 residues pruned to eliminate duplicates Z: 9 7.255 1.807 0.588 0.306 1.000 0.500 CB 1.109 13 residues pruned to eliminate duplicates Z: 8 4.274 1.463 0.620 0.245 0.714 0.286 N 1.281 Z: 11 7.710 1.729 0.380 0.487 0.800 0.400 O 1.295 22 residues pruned to eliminate duplicates Z: 7 9.261 1.897 0.598 0.477 0.833 0.333 N 1.533 7 residues pruned to eliminate duplicates Z: 16 10.891 1.832 0.424 0.437 1.000 0.667 CB 1.151 13 residues pruned to eliminate duplicates Z: 6 5.724 1.722 0.261 0.835 1.000 0.400 CB 0.883 6 residues pruned to eliminate duplicates Z: 8 8.038 1.872 0.106 0.725 0.857 0.714 CB 1.397 8 residues pruned to eliminate duplicates Z: 15 6.837 1.702 0.155 0.582 0.786 0.500 CB 1.093 15 residues pruned to eliminate duplicates Z: 15 9.470 1.921 0.224 0.555 0.857 0.429 CB 1.190 15 residues pruned to eliminate duplicates Z: 17 10.442 1.829 0.277 0.515 0.875 0.375 CB 1.258 17 residues pruned to eliminate duplicates Z: 16 9.232 1.865 0.377 0.467 0.733 0.467 N 1.309 16 residues pruned to eliminate duplicates Z: 15 6.234 1.790 0.094 0.448 0.857 0.500 CB 1.047 15 residues pruned to eliminate duplicates Z: 23 11.569 1.777 0.326 0.459 0.909 0.636 CB 1.201 23 residues pruned to eliminate duplicates Z: 18 7.946 1.831 0.302 0.437 0.765 0.235 CB 1.129 18 residues pruned to eliminate duplicates Z: 20 9.491 1.797 0.222 0.494 0.789 0.368 CB 1.263 19 residues pruned to eliminate duplicates Z: 6 2.273 1.464 0.062 0.348 0.800 0.200 O 0.963 6 residues pruned to eliminate duplicates Z: 9 4.330 1.698 0.185 0.272 0.750 0.375 CB 1.313 14 residues pruned to eliminate duplicates Z: 6 2.502 1.622 0.096 0.356 0.600 0.400 N 1.225 6 residues pruned to eliminate duplicates Z: 12 4.066 1.505 0.357 0.259 0.727 0.182 CB 1.087 12 residues pruned to eliminate duplicates Z: 19 4.643 1.633 0.238 0.145 0.611 0.278 CB 1.372 14 residues pruned to eliminate duplicates Z: 6 2.844 1.178 0.806 0.325 0.800 0.800 C 0.905 Z: 6 3.208 1.722 0.787 0.395 0.600 0.400 CB 0.867 4 residues pruned to eliminate duplicates Z: 6 6.011 1.431 0.526 0.816 1.000 0.800 CB 0.936 Z: 6 4.488 1.437 0.197 0.788 1.000 0.600 CB 0.906 6 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 9 E: 10 F: 7 G: 6 H: 6 I: 10 J: 10 K: 8 L: 6 M: 11 N: 7 O: 11 P: 12 Q: 10 R: 13 S: 10 T: 12 U: 13 V: 15 W: 36 X: 6 CC for partial structure against native data = 13.68 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.434, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.590 for dens.mod. cycle 2 = 0.300, Contrast = 0.539, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.544, Connect. = 0.642 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.649 for dens.mod. cycle 5 = 0.300, Contrast = 0.549, Connect. = 0.656 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.660 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.551, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2536 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 616 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.710 2.041 0.660 0.766 1.000 0.667 CB 1.065 B: 10 14.800 1.828 1.011 0.839 0.889 0.667 CB 1.128 C: 14 4.419 1.661 -0.039 0.231 0.769 0.385 CB 1.365 D: 10 5.969 1.556 0.486 0.732 0.889 0.444 CB 0.786 E: 6 2.397 1.603 0.098 0.439 0.800 0.400 CB 0.811 F: 6 9.970 1.964 0.165 0.754 1.000 0.800 O 1.555 G: 7 4.040 1.847 0.461 0.346 0.500 0.333 O 1.445 H: 13 3.592 1.394 0.370 0.329 0.667 0.500 CB 0.982 I: 8 6.054 1.488 0.731 0.610 0.714 0.571 CB 1.121 J: 8 5.628 1.680 0.394 0.482 0.857 0.571 CB 1.080 7 1.731 1.578 -0.063 0.328 0.667 0.333 CB 0.866 ? K: 8 4.888 1.656 0.393 0.306 0.714 0.429 N 1.391 L: 13 9.117 1.573 0.503 0.821 0.917 0.750 CB 0.919 M: 9 12.376 1.757 0.226 0.868 1.000 0.625 CB 1.485 6 residues pruned to eliminate duplicates N: 6 3.063 1.526 0.516 0.588 0.800 0.600 CB 0.681 O: 10 9.781 1.683 0.636 0.508 0.889 0.222 N 1.322 P: 10 14.771 1.996 0.870 0.680 0.778 0.778 CB 1.438 9 residues pruned to eliminate duplicates Q: 9 9.546 1.765 0.468 0.768 0.875 0.750 CB 1.174 R: 7 4.615 1.812 -0.097 0.513 0.833 0.500 O 1.364 S: 8 4.977 1.822 0.554 0.381 0.571 0.571 N 1.320 T: 9 8.586 1.696 0.114 0.865 1.000 0.875 CB 1.178 U: 7 2.347 1.343 0.221 0.752 1.000 0.667 CB 0.467 V: 7 4.149 1.464 0.533 0.318 0.833 0.500 CB 1.108 W: 6 7.235 1.731 0.569 0.509 0.800 0.400 O 1.475 X: 6 3.532 1.608 0.677 0.583 0.800 0.800 CB 0.677 Y: 8 5.496 1.914 0.129 0.874 0.857 0.714 CB 0.816 Z: 12 5.623 1.538 0.681 0.261 0.727 0.455 N 1.185 Z: 6 4.500 1.589 0.073 0.298 1.000 0.400 CB 1.479 Z: 9 8.280 1.582 0.762 0.574 0.875 0.375 N 1.117 Z: 7 3.584 1.416 0.604 0.305 0.667 0.500 N 1.200 Z: 7 3.130 1.897 0.340 0.164 0.667 0.500 N 1.136 Z: 6 3.020 1.315 0.304 0.700 0.800 0.600 CB 0.821 Z: 10 9.311 1.755 0.583 0.759 0.778 0.556 CB 1.141 10 residues pruned to eliminate duplicates Z: 14 5.228 1.817 0.001 0.338 0.692 0.385 CB 1.373 Z: 9 6.959 1.989 0.267 0.731 0.750 0.375 CB 1.058 9 residues pruned to eliminate duplicates Z: 11 6.423 1.848 0.689 0.732 0.900 0.600 CB 0.587 11 residues pruned to eliminate duplicates Z: 7 3.989 1.638 0.596 0.404 0.500 0.500 N 1.379 Z: 14 8.501 1.460 0.316 0.718 0.923 0.846 CB 1.091 10 residues pruned to eliminate duplicates Z: 8 7.456 1.853 0.359 0.754 0.714 0.714 O 1.250 Z: 7 5.987 1.447 0.581 0.680 0.833 0.667 CB 1.087 Z: 6 3.715 1.696 0.373 0.345 0.600 0.400 N 1.407 Z: 10 5.356 1.529 0.366 0.640 0.778 0.444 CB 0.964 6 residues pruned to eliminate duplicates Z: 7 3.500 1.859 0.018 0.251 0.667 0.333 CB 1.507 Z: 9 12.810 1.795 0.713 0.771 0.875 0.750 CB 1.325 Z: 10 6.081 1.603 0.201 0.711 0.778 0.556 CB 1.117 11 residues pruned to eliminate duplicates 8 1.964 1.561 1.000 0.213 0.286 0.286 N 1.168 ? Z: 7 3.135 1.347 0.459 0.461 0.667 0.333 C 1.017 Z: 6 4.572 1.781 0.425 0.469 0.600 0.400 N 1.387 Z: 11 12.376 1.739 0.406 0.845 1.000 0.800 CB 1.190 6 1.542 1.458 0.203 0.359 0.600 0.600 N 0.764 ? Z: 11 3.085 1.669 0.714 0.270 0.400 0.300 CB 1.107 Z: 7 5.648 1.554 1.085 0.669 0.500 0.333 CB 1.218 7 residues pruned to eliminate duplicates Z: 6 3.067 1.566 0.080 0.605 0.800 0.200 O 0.917 Z: 8 4.751 1.691 0.834 0.391 0.571 0.429 CB 1.138 Z: 7 4.919 1.740 0.123 0.545 1.000 0.667 CB 0.983 Z: 10 6.974 1.892 0.385 0.267 0.889 0.667 CB 1.300 Z: 7 3.732 1.818 -0.222 0.342 1.000 0.167 O 1.280 6 1.735 2.088 -0.022 0.259 0.400 0.200 CB 1.253 ? Z: 10 8.292 1.589 0.320 0.744 0.889 0.556 CB 1.192 Z: 6 3.367 1.414 0.335 0.507 0.800 0.400 CB 0.990 Z: 6 3.617 1.904 -0.116 0.494 0.800 0.600 CB 1.209 Z: 6 4.452 1.604 1.222 0.295 0.600 0.400 N 1.171 Z: 6 3.873 1.825 0.491 0.446 0.600 0.600 CB 1.121 5 residues pruned to eliminate duplicates Z: 6 11.351 2.033 0.301 0.740 1.000 0.600 CB 1.548 Z: 6 2.619 1.917 0.119 0.411 0.600 0.400 CB 0.999 10 1.781 1.058 0.456 0.209 0.778 0.556 N 0.699 ? Z: 8 7.293 1.711 0.024 0.787 1.000 1.000 CB 1.223 8 residues pruned to eliminate duplicates Z: 7 5.415 1.888 0.315 0.409 0.667 0.667 O 1.469 6 1.331 1.440 0.213 0.427 0.600 0.400 CB 0.613 ? Z: 15 12.680 1.729 0.464 0.585 0.857 0.500 O 1.439 18 residues pruned to eliminate duplicates Z: 12 5.723 1.771 0.335 0.270 0.727 0.182 CB 1.304 Z: 8 5.231 1.857 0.022 0.432 0.857 0.286 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 5.002 1.405 0.162 0.782 0.833 0.833 N 1.170 7 residues pruned to eliminate duplicates Z: 6 4.869 1.879 0.159 0.518 0.800 0.400 CB 1.228 5 residues pruned to eliminate duplicates Z: 8 5.353 1.663 0.498 0.314 0.857 0.286 O 1.165 Z: 6 4.321 1.464 0.679 0.334 0.800 0.400 O 1.178 6 residues pruned to eliminate duplicates 6 1.365 1.321 0.749 0.490 0.600 0.600 CB 0.445 ? Z: 10 4.135 1.300 0.665 0.320 0.778 0.556 CB 0.998 Z: 6 2.257 1.855 -0.079 0.254 0.800 0.600 CB 0.979 Z: 10 9.812 1.609 0.496 0.900 1.000 0.889 N 0.971 Z: 6 4.968 1.695 0.105 0.416 1.000 0.400 O 1.296 Z: 9 6.173 1.281 0.718 0.722 0.875 0.750 CB 0.927 Z: 8 2.614 1.667 -0.002 0.214 0.857 0.429 CB 0.971 Z: 10 8.192 1.722 0.599 0.601 0.889 0.667 CB 1.013 Z: 8 4.203 1.443 0.658 0.253 0.714 0.429 N 1.234 Z: 7 3.862 1.724 0.461 0.754 0.833 0.500 CB 0.599 Z: 7 4.346 1.530 0.296 0.855 1.000 1.000 CB 0.660 7 residues pruned to eliminate duplicates Z: 8 4.315 1.523 0.393 0.515 0.857 0.429 CB 0.884 Z: 7 12.339 1.766 0.520 0.874 1.000 0.667 N 1.366 Z: 11 3.581 1.797 0.275 0.158 0.600 0.300 CB 1.252 Z: 6 2.883 1.596 0.363 0.298 0.600 0.400 C 1.237 Z: 11 7.813 1.654 0.459 0.528 0.800 0.400 CB 1.246 14 residues pruned to eliminate duplicates Z: 6 2.265 1.659 -0.154 0.368 0.600 0.400 N 1.385 Z: 8 8.837 1.514 0.602 0.784 0.857 0.714 CB 1.251 Z: 7 4.643 1.555 0.386 0.422 0.833 0.667 CB 1.144 Z: 13 4.839 1.815 -0.030 0.285 0.917 0.667 CB 1.102 14 residues pruned to eliminate duplicates 6 1.849 1.578 0.535 0.495 0.600 0.600 CB 0.571 ? 6 1.551 1.271 0.279 0.510 0.600 0.600 N 0.704 ? Z: 11 7.805 1.692 0.221 0.864 1.000 0.600 CB 0.876 11 residues pruned to eliminate duplicates Z: 7 2.225 1.640 0.220 0.238 0.667 0.667 CB 0.923 Z: 7 5.406 1.282 0.488 0.658 1.000 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 10 3.234 1.642 0.416 0.368 0.556 0.444 CB 0.962 Z: 9 2.345 1.403 0.177 0.193 0.750 0.375 CB 0.967 Z: 8 10.134 1.953 0.275 0.806 0.857 0.571 CB 1.375 8 residues pruned to eliminate duplicates Z: 7 5.853 1.726 0.453 0.587 0.833 0.667 O 1.052 6 residues pruned to eliminate duplicates Z: 8 3.857 1.457 0.448 0.205 0.857 0.286 CB 1.143 Z: 13 10.081 1.856 0.382 0.603 0.833 0.417 CB 1.235 13 residues pruned to eliminate duplicates Z: 6 2.601 1.495 0.507 0.292 0.800 0.800 CB 0.816 Z: 6 3.682 1.444 0.460 0.463 0.800 0.600 N 1.014 Z: 8 6.194 1.799 0.259 0.384 0.857 0.429 CB 1.364 4 residues pruned to eliminate duplicates Z: 9 10.885 1.736 0.788 0.462 1.000 0.625 O 1.289 Z: 6 3.476 1.819 0.244 0.396 0.800 0.400 CB 0.959 Z: 10 8.588 1.757 0.453 0.453 0.889 0.556 N 1.323 Z: 6 2.794 1.465 0.014 0.729 0.800 0.400 CB 0.855 Z: 8 5.317 1.774 0.575 0.181 0.857 0.429 N 1.232 Z: 11 6.414 1.648 0.626 0.515 0.600 0.300 N 1.243 Z: 11 5.723 1.858 0.027 0.440 0.800 0.600 CB 1.261 11 residues pruned to eliminate duplicates Z: 7 2.887 1.446 -0.108 0.442 1.000 0.667 O 0.970 7 1.674 1.068 0.713 0.373 0.667 0.500 C 0.642 ? Z: 6 6.173 1.977 0.272 0.404 0.800 0.400 CB 1.518 Z: 8 3.411 1.617 -0.005 0.334 0.857 0.286 N 1.122 6 1.404 1.488 0.322 0.100 0.600 0.400 CB 0.887 ? Z: 6 5.074 1.654 0.391 0.389 0.800 0.600 O 1.387 Z: 8 5.355 1.796 0.250 0.347 0.857 0.429 CB 1.242 Z: 8 2.349 1.343 0.112 0.348 0.714 0.429 CB 0.980 Z: 12 5.725 1.856 0.149 0.243 0.909 0.636 CB 1.197 12 residues pruned to eliminate duplicates 6 1.965 1.133 0.437 0.295 0.800 0.600 CB 0.849 ? Z: 11 4.807 1.533 0.714 0.235 0.800 0.400 N 0.984 Z: 11 3.470 1.608 -0.041 0.279 0.800 0.300 N 1.143 8 residues pruned to eliminate duplicates Z: 6 4.405 1.791 -0.045 0.398 0.800 0.600 N 1.604 6 1.416 1.214 0.220 0.299 0.600 0.400 CB 0.892 ? 6 1.438 1.347 0.358 0.296 0.600 0.400 O 0.736 ? Z: 7 3.107 1.461 0.379 0.316 0.833 0.667 CB 0.925 Z: 8 5.426 1.503 0.478 0.509 0.857 0.429 CB 1.067 Z: 6 2.733 1.697 -0.131 0.500 0.800 0.600 N 1.037 6 residues pruned to eliminate duplicates Z: 6 2.500 1.458 0.673 0.445 0.600 0.600 CB 0.808 Z: 9 4.909 1.493 0.591 0.330 0.750 0.625 CB 1.173 6 1.722 1.381 0.699 0.100 0.800 0.600 N 0.684 ? 6 1.954 1.533 0.367 0.335 1.000 0.200 CB 0.499 ? Z: 8 4.352 1.723 0.617 0.223 0.714 0.286 CB 1.144 7 residues pruned to eliminate duplicates Z: 9 4.012 1.454 0.425 0.336 0.750 0.250 N 1.091 Z: 6 2.418 1.335 0.779 0.295 0.600 0.400 N 0.955 Z: 7 4.373 1.727 0.003 0.575 0.833 0.500 CB 1.150 Z: 6 7.236 1.614 0.152 0.753 1.000 0.600 O 1.390 Z: 8 13.753 2.080 0.749 0.620 1.000 0.429 CB 1.276 9 residues pruned to eliminate duplicates Z: 7 3.895 1.427 1.136 0.249 0.667 0.667 N 1.045 Z: 6 2.908 1.159 0.568 0.416 1.000 0.600 CB 0.782 Z: 9 6.324 1.818 0.323 0.628 1.000 0.375 CB 0.824 10 residues pruned to eliminate duplicates Z: 9 2.857 1.323 0.687 0.183 0.750 0.500 N 0.884 Z: 6 2.516 1.328 0.267 0.628 0.600 0.600 CB 0.989 Z: 6 7.330 1.613 0.475 0.785 1.000 0.800 N 1.072 Z: 8 5.625 1.640 0.587 0.711 0.857 0.571 CB 0.786 Z: 8 2.728 1.546 0.041 0.213 0.857 0.429 CB 1.048 Z: 12 3.289 1.376 0.309 0.140 0.818 0.273 CB 1.051 Z: 8 3.266 1.726 0.606 0.789 1.000 0.857 CB 0.345 7 residues pruned to eliminate duplicates Z: 6 5.238 1.707 0.119 0.705 0.800 0.400 O 1.272 Z: 7 3.841 1.806 0.142 0.286 0.667 0.167 CB 1.451 7 residues pruned to eliminate duplicates Z: 7 4.104 1.508 0.196 0.588 0.833 0.500 CB 1.024 7 1.242 1.372 0.960 0.249 0.333 0.333 CB 0.755 ? Z: 10 3.368 1.456 0.369 0.201 0.778 0.333 CB 1.033 6 1.954 1.496 -0.004 0.295 0.800 0.600 CB 0.923 ? Z: 6 3.505 1.583 0.738 0.297 0.600 0.400 CB 1.192 Z: 8 4.234 1.319 0.436 0.350 0.857 0.571 N 1.160 Z: 8 3.617 1.622 0.236 0.301 0.571 0.286 N 1.490 Z: 6 3.594 1.632 0.422 0.305 0.800 0.600 CB 1.075 Z: 11 6.709 1.771 0.509 0.408 0.700 0.400 N 1.250 Z: 10 7.020 1.868 0.235 0.595 0.778 0.333 N 1.191 10 residues pruned to eliminate duplicates Z: 8 4.217 1.618 0.318 0.338 0.857 0.286 CB 1.040 Using tripeptides from previous cycle as seeds Z: 13 10.136 1.658 0.373 0.812 0.833 0.500 CB 1.176 12 residues pruned to eliminate duplicates Z: 12 10.565 1.559 0.451 0.794 1.000 0.545 CB 1.089 12 residues pruned to eliminate duplicates Z: 10 6.311 1.792 0.403 0.430 0.889 0.556 CB 1.011 10 residues pruned to eliminate duplicates Z: 11 4.210 1.787 0.422 0.538 0.500 0.300 CB 1.009 11 residues pruned to eliminate duplicates Z: 8 4.124 1.896 0.203 0.170 0.714 0.429 CB 1.429 Z: 7 3.177 1.579 0.347 0.440 0.667 0.333 CB 0.973 7 residues pruned to eliminate duplicates Z: 7 3.174 1.365 0.785 0.221 0.833 0.333 N 0.885 Z: 8 4.512 1.626 0.029 0.502 0.857 0.143 CB 1.186 Z: 6 4.385 1.362 0.659 0.392 1.000 0.800 CB 0.973 Z: 6 6.734 1.648 0.458 0.435 1.000 0.600 O 1.341 Z: 7 5.186 1.591 0.185 0.520 0.833 0.667 CB 1.321 5 residues pruned to eliminate duplicates Z: 6 4.642 1.459 0.400 0.555 0.800 0.400 C 1.205 6 residues pruned to eliminate duplicates Z: 7 4.314 1.850 0.458 0.394 0.667 0.333 CB 1.096 7 residues pruned to eliminate duplicates Z: 6 2.931 1.595 0.081 0.483 0.800 0.800 CB 0.967 Z: 7 4.391 1.266 0.842 0.460 0.833 0.333 O 0.960 Z: 6 10.159 1.763 0.418 0.736 1.000 0.600 CB 1.470 Z: 7 12.007 1.712 0.769 0.815 1.000 0.333 CB 1.231 6 residues pruned to eliminate duplicates Z: 6 8.695 1.687 0.726 0.696 1.000 0.400 CB 1.117 6 residues pruned to eliminate duplicates Z: 9 9.445 1.553 0.669 0.605 1.000 0.375 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 8.535 1.955 1.265 0.393 0.800 0.200 CB 1.206 Z: 6 6.397 1.808 0.720 0.496 0.800 0.000 CB 1.155 6 residues pruned to eliminate duplicates Z: 8 6.305 1.919 0.445 0.449 0.714 0.286 CB 1.268 8 residues pruned to eliminate duplicates Z: 9 5.747 1.824 0.552 0.300 0.750 0.125 CB 1.196 9 residues pruned to eliminate duplicates Z: 12 3.634 1.657 0.331 0.212 0.545 0.091 O 1.279 9 residues pruned to eliminate duplicates Z: 8 7.677 1.700 0.426 0.477 0.857 0.429 N 1.430 Z: 7 4.517 1.603 0.371 0.560 0.833 0.667 CB 0.950 Z: 7 4.102 1.450 0.256 0.434 1.000 0.500 N 0.985 5 residues pruned to eliminate duplicates Z: 7 5.571 1.694 0.269 0.414 0.833 0.167 N 1.389 7 residues pruned to eliminate duplicates Z: 6 2.683 1.265 0.438 0.378 0.800 0.200 O 0.939 6 residues pruned to eliminate duplicates Z: 6 4.681 2.031 0.089 0.299 0.800 0.600 CB 1.480 6 residues pruned to eliminate duplicates Z: 8 4.757 1.712 0.074 0.361 0.857 0.571 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 4.214 1.591 0.126 0.404 1.000 0.500 CB 1.063 Z: 6 11.844 1.989 0.318 0.776 1.000 0.400 CB 1.584 Z: 7 5.697 1.721 0.590 0.582 0.833 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 7 6.889 1.893 0.294 0.465 0.833 0.667 CB 1.428 7 residues pruned to eliminate duplicates Z: 8 8.487 1.856 0.550 0.663 0.714 0.714 CB 1.342 5 residues pruned to eliminate duplicates Z: 10 15.726 1.936 0.459 0.848 1.000 0.889 CB 1.377 9 residues pruned to eliminate duplicates Z: 10 15.642 1.948 0.417 0.844 1.000 0.778 O 1.405 10 residues pruned to eliminate duplicates Z: 9 11.425 1.804 0.708 0.700 0.750 0.500 N 1.456 Z: 10 12.027 1.783 0.602 0.772 0.889 0.778 CB 1.241 10 residues pruned to eliminate duplicates Z: 9 15.752 1.948 0.757 0.887 1.000 0.875 CB 1.173 18 residues pruned to eliminate duplicates Z: 7 9.745 2.079 0.649 0.379 0.833 0.333 N 1.585 Z: 10 16.380 1.885 0.773 0.836 1.000 0.444 CB 1.222 24 residues pruned to eliminate duplicates Z: 11 15.870 2.031 0.751 0.800 0.800 0.400 CB 1.358 11 residues pruned to eliminate duplicates Z: 11 17.119 1.981 0.630 0.859 0.900 0.500 CB 1.370 13 residues pruned to eliminate duplicates Z: 8 17.549 2.072 0.768 0.865 1.000 0.857 CB 1.327 8 residues pruned to eliminate duplicates Z: 13 12.588 1.905 1.018 0.575 0.750 0.583 CB 1.172 13 residues pruned to eliminate duplicates Z: 6 3.726 1.967 0.560 0.293 0.800 0.400 CB 0.856 Z: 9 18.150 2.001 0.789 0.825 1.000 0.500 CB 1.353 6 residues pruned to eliminate duplicates Z: 10 20.617 2.124 0.921 0.879 0.889 0.778 CB 1.374 19 residues pruned to eliminate duplicates Z: 12 21.293 1.927 0.766 0.826 0.909 0.727 CB 1.564 25 residues pruned to eliminate duplicates Z: 6 7.300 1.656 0.516 0.799 1.000 0.800 CB 1.000 6 residues pruned to eliminate duplicates Z: 9 10.629 1.896 0.622 0.589 0.875 0.375 CB 1.282 7 residues pruned to eliminate duplicates Z: 10 13.977 1.770 0.621 0.686 1.000 0.444 CB 1.370 9 residues pruned to eliminate duplicates Z: 8 8.451 1.650 0.655 0.617 0.857 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 8 10.650 1.901 0.579 0.636 0.857 0.429 CB 1.377 8 residues pruned to eliminate duplicates 6 1.407 1.702 0.677 0.221 0.400 0.200 CB 0.765 ? Z: 10 2.814 1.658 0.436 0.130 0.556 0.222 CB 1.126 10 residues pruned to eliminate duplicates Z: 9 8.885 1.729 0.674 0.691 0.875 0.500 CB 1.042 6 residues pruned to eliminate duplicates Z: 13 12.125 1.609 0.590 0.801 0.833 0.583 N 1.262 12 residues pruned to eliminate duplicates Z: 7 3.025 1.678 0.248 0.522 0.667 0.500 CB 0.866 7 residues pruned to eliminate duplicates Z: 11 6.302 1.636 0.815 0.390 0.700 0.300 N 1.077 11 residues pruned to eliminate duplicates Z: 8 5.676 1.786 0.453 0.405 1.000 0.429 CB 0.913 8 residues pruned to eliminate duplicates Z: 9 9.289 1.743 0.612 0.703 0.875 0.875 CB 1.111 9 residues pruned to eliminate duplicates Z: 10 3.485 1.736 0.179 0.569 0.556 0.333 CB 0.955 10 residues pruned to eliminate duplicates Z: 12 5.760 1.681 0.696 0.473 0.636 0.364 CB 0.983 12 residues pruned to eliminate duplicates Z: 9 4.593 1.645 0.482 0.647 0.750 0.250 CB 0.774 Z: 11 11.900 1.799 0.387 0.755 0.900 0.300 CB 1.335 20 residues pruned to eliminate duplicates Z: 10 6.865 1.674 0.415 0.687 0.778 0.333 CB 1.046 9 residues pruned to eliminate duplicates Z: 7 14.141 1.952 0.698 0.785 1.000 0.667 CB 1.356 9 residues pruned to eliminate duplicates Z: 8 11.709 1.950 0.336 0.726 0.857 0.429 N 1.617 8 residues pruned to eliminate duplicates Z: 12 9.600 1.829 0.138 0.541 1.000 0.727 CB 1.336 10 residues pruned to eliminate duplicates Z: 7 14.429 2.046 0.199 0.861 1.000 0.667 O 1.764 8 residues pruned to eliminate duplicates Z: 12 8.335 1.671 0.255 0.622 0.909 0.727 CB 1.174 12 residues pruned to eliminate duplicates Z: 9 9.296 1.925 0.590 0.215 0.875 0.625 N 1.716 8 residues pruned to eliminate duplicates Z: 6 5.535 1.732 0.224 0.734 1.000 0.800 O 0.946 Z: 9 8.983 1.788 0.364 0.794 0.875 0.875 CB 1.150 6 residues pruned to eliminate duplicates Z: 7 5.649 1.452 0.692 0.734 0.833 0.667 O 0.913 6 residues pruned to eliminate duplicates Z: 10 4.722 1.301 0.661 0.648 0.889 0.556 CB 0.713 10 residues pruned to eliminate duplicates Z: 19 5.922 1.674 0.511 0.414 0.722 0.333 CB 0.836 Z: 6 8.270 1.880 0.429 0.834 0.800 0.600 N 1.290 6 residues pruned to eliminate duplicates Z: 6 6.975 2.012 0.305 0.684 0.800 0.200 N 1.254 6 residues pruned to eliminate duplicates Z: 13 7.757 1.793 0.333 0.488 0.750 0.250 N 1.265 10 residues pruned to eliminate duplicates Z: 6 4.980 1.977 0.279 0.668 0.600 0.200 N 1.258 6 residues pruned to eliminate duplicates Z: 13 9.455 1.806 0.359 0.530 0.750 0.417 N 1.439 22 residues pruned to eliminate duplicates Z: 9 5.552 1.793 0.390 0.435 0.750 0.250 CB 1.124 9 residues pruned to eliminate duplicates Z: 12 10.695 1.826 0.570 0.354 0.909 0.273 N 1.448 Z: 9 8.000 1.764 0.242 0.753 0.875 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 9 7.457 1.914 0.007 0.530 0.875 0.625 N 1.518 9 residues pruned to eliminate duplicates Z: 8 8.985 1.908 0.525 0.700 0.857 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 6 8.903 1.930 0.297 0.578 1.000 0.200 N 1.477 6 residues pruned to eliminate duplicates Z: 9 15.677 1.984 0.714 0.738 0.875 0.375 CB 1.505 31 residues pruned to eliminate duplicates Z: 14 15.422 1.866 0.686 0.673 0.846 0.615 O 1.371 11 residues pruned to eliminate duplicates Z: 14 18.254 1.841 0.482 0.860 0.923 0.538 CB 1.478 14 residues pruned to eliminate duplicates Z: 12 22.451 1.951 0.547 0.899 1.000 0.818 CB 1.603 14 residues pruned to eliminate duplicates Z: 12 18.827 1.951 0.550 0.789 0.909 0.636 O 1.602 11 residues pruned to eliminate duplicates Z: 13 14.555 1.961 0.565 0.795 0.750 0.500 CB 1.410 13 residues pruned to eliminate duplicates Z: 13 12.607 1.948 0.509 0.654 0.833 0.500 N 1.288 11 residues pruned to eliminate duplicates Z: 6 2.084 1.484 -0.115 0.375 0.800 0.800 O 1.014 6 residues pruned to eliminate duplicates Z: 7 3.647 1.849 0.071 0.351 0.833 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 6 5.805 1.939 0.183 0.421 0.800 0.800 CB 1.536 6 residues pruned to eliminate duplicates Z: 12 6.946 1.909 0.135 0.306 0.909 0.455 CB 1.319 10 residues pruned to eliminate duplicates Z: 7 2.904 1.531 0.422 0.248 0.667 0.333 N 1.092 Z: 11 8.276 1.872 0.443 0.480 0.700 0.200 CB 1.413 27 residues pruned to eliminate duplicates Z: 8 8.734 1.838 0.516 0.498 0.857 0.429 O 1.385 8 residues pruned to eliminate duplicates Z: 14 8.721 1.897 0.194 0.377 0.846 0.462 CB 1.439 14 residues pruned to eliminate duplicates Z: 11 6.173 1.787 0.258 0.514 0.800 0.300 CB 1.070 9 residues pruned to eliminate duplicates Z: 7 4.754 1.840 0.072 0.761 0.667 0.333 O 1.170 7 residues pruned to eliminate duplicates Z: 18 8.772 1.854 0.150 0.448 0.941 0.588 CB 1.118 18 residues pruned to eliminate duplicates Z: 10 7.330 1.768 0.323 0.485 0.778 0.444 N 1.363 10 residues pruned to eliminate duplicates Z: 13 7.030 1.822 0.154 0.530 0.750 0.333 CB 1.250 11 residues pruned to eliminate duplicates Z: 6 2.336 1.275 0.166 0.455 1.000 0.600 CB 0.736 Z: 7 2.388 1.344 0.156 0.247 0.833 0.500 CB 1.008 Z: 6 2.200 1.831 0.083 0.371 0.600 0.400 CB 0.949 5 residues pruned to eliminate duplicates Z: 6 5.329 1.494 0.518 0.693 0.800 0.600 CB 1.101 251 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 11 E: 8 F: 8 G: 6 H: 6 I: 11 J: 14 K: 8 L: 7 M: 9 N: 8 O: 9 P: 6 Q: 6 R: 10 S: 12 T: 10 U: 15 V: 9 W: 10 X: 6 Y: 15 Z: 19 Z: 6 CC for partial structure against native data = 13.16 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.403, Connect. = 0.577 for dens.mod. cycle 1 = 0.300, Contrast = 0.466, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.533, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.544, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2512 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 602 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.154 2.080 0.130 0.893 1.000 0.875 CB 1.097 B: 8 8.708 2.073 0.169 0.889 0.857 0.857 CB 1.141 8 residues pruned to eliminate duplicates C: 6 4.089 1.769 0.918 0.393 0.600 0.600 CB 1.006 D: 7 4.970 1.625 0.759 0.585 0.667 0.667 CB 0.982 8 residues pruned to eliminate duplicates E: 7 6.094 1.734 0.724 0.340 0.833 0.667 CB 1.189 F: 6 3.560 1.751 0.103 0.620 0.600 0.600 CB 1.226 G: 9 10.809 1.827 0.194 0.778 0.875 0.625 N 1.567 H: 8 2.945 1.550 0.105 0.357 0.714 0.143 CB 1.061 I: 6 5.734 1.620 0.514 0.806 1.000 0.800 CB 0.800 J: 11 17.727 2.032 0.714 0.689 0.900 0.600 O 1.504 K: 7 11.637 1.756 0.466 0.783 1.000 0.667 CB 1.439 L: 7 5.498 1.822 0.203 0.659 0.833 0.667 CB 1.061 M: 9 9.261 1.786 0.243 0.850 1.000 0.750 CB 1.092 N: 10 11.041 1.901 0.538 0.812 0.889 0.556 CB 1.080 O: 7 11.971 1.913 0.319 0.731 1.000 0.833 CB 1.574 P: 8 3.779 1.648 0.519 0.378 0.714 0.286 CB 0.909 Q: 9 5.760 1.588 0.336 0.484 0.875 0.625 CB 1.116 R: 10 10.470 1.814 0.422 0.874 1.000 0.889 CB 0.985 S: 9 11.498 1.917 0.257 0.811 1.000 0.750 CB 1.287 T: 6 2.248 1.719 0.415 0.300 0.400 0.400 N 1.292 U: 8 4.999 1.556 0.508 0.694 0.571 0.429 N 1.180 8 residues pruned to eliminate duplicates V: 7 4.094 1.258 0.385 0.736 1.000 0.833 CB 0.776 W: 7 3.896 1.648 0.606 0.371 0.500 0.333 N 1.379 X: 24 10.354 1.694 0.330 0.420 0.739 0.391 CB 1.410 7 residues pruned to eliminate duplicates Y: 8 4.820 1.843 0.266 0.284 0.714 0.429 CB 1.394 Z: 6 2.098 1.688 0.200 0.291 0.600 0.400 CB 0.976 Z: 12 6.238 1.782 0.139 0.321 0.818 0.364 CB 1.379 Z: 7 6.195 1.785 0.048 0.851 1.000 0.667 CB 1.000 Z: 7 4.396 1.613 0.697 0.368 0.667 0.500 CB 1.133 Z: 9 3.533 1.542 0.520 0.237 0.750 0.500 CB 0.963 Z: 6 4.236 1.648 0.978 0.296 0.600 0.600 CB 1.216 Z: 8 2.519 1.506 0.327 0.207 0.571 0.286 O 1.179 Z: 11 7.460 1.872 0.075 0.407 0.900 0.800 CB 1.436 12 residues pruned to eliminate duplicates Z: 8 5.928 1.650 0.187 0.536 1.000 0.714 CB 1.104 8 residues pruned to eliminate duplicates Z: 8 5.206 1.765 0.399 0.526 1.000 0.857 CB 0.777 Z: 10 10.452 1.778 0.848 0.696 0.667 0.444 CB 1.330 10 residues pruned to eliminate duplicates Z: 8 5.270 1.717 0.351 0.548 0.714 0.286 CB 1.147 Z: 7 2.945 1.688 0.136 0.250 0.667 0.500 N 1.254 Z: 11 14.581 1.945 0.436 0.687 0.900 0.400 O 1.545 Z: 13 9.213 1.629 0.661 0.585 0.667 0.583 N 1.360 13 residues pruned to eliminate duplicates Z: 12 3.935 1.405 0.741 0.187 0.818 0.364 CB 0.863 Z: 6 2.313 2.023 -0.044 0.814 1.000 0.800 CB 0.407 Z: 13 6.146 1.878 -0.018 0.664 0.833 0.583 CB 0.992 6 residues pruned to eliminate duplicates Z: 8 4.322 1.439 0.670 0.346 0.714 0.714 CB 1.125 Z: 6 4.419 1.506 0.678 0.420 0.800 0.400 CB 1.063 Z: 11 14.251 1.881 0.323 0.868 0.900 0.800 CB 1.471 9 residues pruned to eliminate duplicates Z: 11 13.609 1.878 0.577 0.805 0.900 0.700 CB 1.238 6 1.692 1.662 0.141 0.470 0.600 0.400 CB 0.685 ? Z: 9 6.130 1.503 0.797 0.339 0.750 0.375 CB 1.275 Z: 10 9.082 1.783 0.513 0.858 0.778 0.444 CB 1.062 Z: 6 2.639 1.563 0.658 0.449 0.400 0.400 CB 1.199 Z: 7 6.578 1.923 0.242 0.606 0.667 0.667 N 1.524 Z: 7 4.164 1.788 0.188 0.420 0.667 0.500 N 1.305 Z: 10 14.356 1.882 0.529 0.743 0.889 0.556 O 1.505 20 residues pruned to eliminate duplicates Z: 6 6.656 1.628 0.945 0.381 0.800 0.400 O 1.333 Z: 6 2.356 1.685 -0.010 0.406 0.600 0.600 N 1.162 Z: 9 4.920 1.780 0.405 0.722 0.750 0.625 CB 0.759 9 residues pruned to eliminate duplicates Z: 9 3.677 1.697 0.229 0.317 0.750 0.500 CB 1.018 Z: 13 5.998 1.733 0.209 0.317 0.833 0.667 CB 1.213 12 residues pruned to eliminate duplicates Z: 6 2.118 1.288 0.236 0.543 0.800 0.600 CB 0.714 Z: 7 4.682 1.723 -0.023 0.669 0.833 0.667 CB 1.165 Z: 6 11.352 1.879 0.477 0.730 1.000 0.800 CB 1.487 6 residues pruned to eliminate duplicates Z: 7 9.789 1.639 1.004 0.705 0.833 0.667 CB 1.212 Z: 6 4.671 1.820 0.106 0.555 0.800 0.600 CB 1.229 4 residues pruned to eliminate duplicates Z: 7 4.932 1.711 0.239 0.306 1.000 0.500 CB 1.179 Z: 10 6.198 1.617 0.572 0.420 0.667 0.556 N 1.326 Z: 6 7.708 1.693 0.252 0.867 1.000 0.800 CB 1.190 Z: 6 3.260 1.464 0.404 0.466 1.000 0.200 CB 0.734 Z: 8 3.741 1.279 0.906 0.347 0.857 0.286 CB 0.799 Z: 6 5.013 1.637 0.774 0.762 0.800 0.800 CB 0.765 Z: 7 4.947 1.618 0.233 0.763 1.000 0.333 CB 0.802 Z: 6 4.714 1.654 0.704 0.408 0.600 0.400 O 1.373 Z: 9 4.504 1.490 0.595 0.258 0.750 0.500 CB 1.179 Z: 8 5.186 1.505 0.719 0.458 0.857 0.571 CB 0.923 Z: 6 6.991 1.802 0.250 0.682 0.800 0.600 CB 1.467 6 residues pruned to eliminate duplicates Z: 6 2.153 1.674 -0.076 0.474 0.800 0.600 CB 0.799 Z: 14 4.741 1.782 0.219 0.304 0.692 0.462 CB 1.087 Z: 6 7.138 1.936 0.186 0.680 1.000 0.600 CB 1.178 7 residues pruned to eliminate duplicates 6 1.061 1.824 1.326 0.100 0.200 0.200 CB 0.932 ? Z: 6 3.754 1.810 -0.029 0.258 0.800 0.400 CB 1.574 7 residues pruned to eliminate duplicates Z: 6 4.540 1.641 0.146 0.699 0.800 0.800 CB 1.126 Z: 6 2.707 1.365 0.161 0.632 0.800 0.400 CB 0.843 Z: 9 3.595 1.628 0.225 0.162 0.875 0.500 N 1.101 Z: 6 5.140 1.326 0.315 0.837 1.000 0.800 CB 0.987 Z: 9 3.657 1.771 0.260 0.501 0.750 0.500 CB 0.772 9 residues pruned to eliminate duplicates Z: 13 13.605 1.959 0.543 0.769 0.750 0.667 N 1.366 13 residues pruned to eliminate duplicates Z: 7 3.863 1.535 0.561 0.274 0.667 0.500 N 1.275 Z: 7 5.031 1.429 0.522 0.386 0.833 0.667 O 1.280 Z: 7 2.319 1.596 0.496 0.251 0.500 0.333 CB 1.056 Z: 7 6.714 1.962 0.264 0.437 0.833 0.667 CB 1.416 7 residues pruned to eliminate duplicates Z: 7 7.550 1.833 -0.011 0.774 1.000 0.500 CB 1.334 Z: 9 4.987 1.814 0.172 0.370 0.750 0.625 CB 1.270 9 residues pruned to eliminate duplicates Z: 13 10.327 1.698 0.282 0.760 0.917 0.667 O 1.185 11 residues pruned to eliminate duplicates Z: 6 3.820 1.722 0.049 0.417 0.800 0.800 CB 1.289 6 residues pruned to eliminate duplicates Z: 7 2.661 1.772 0.126 0.239 0.833 0.667 CB 0.884 Z: 10 4.772 1.382 0.509 0.670 0.778 0.444 CB 0.838 Z: 6 2.324 1.314 0.111 0.627 0.800 0.800 CB 0.789 Z: 6 4.441 1.711 0.305 0.601 0.600 0.600 O 1.346 Z: 6 2.650 1.170 0.733 0.481 0.600 0.600 CA 0.993 Z: 7 3.159 1.400 0.651 0.377 0.667 0.500 N 0.954 Z: 6 2.116 1.735 1.217 0.164 0.400 0.200 CB 0.926 Z: 6 3.992 1.283 0.586 0.864 1.000 0.600 CB 0.643 Z: 9 5.923 1.446 0.342 0.810 0.875 0.750 O 0.941 Z: 6 6.647 1.622 1.117 0.471 0.800 0.800 CB 1.115 Z: 6 2.534 1.726 0.362 0.428 0.800 0.400 CB 0.649 Z: 8 3.988 1.748 0.244 0.323 0.714 0.429 CB 1.178 Z: 7 2.127 1.356 0.751 0.108 0.667 0.333 O 0.902 Z: 12 5.822 1.413 0.495 0.584 0.818 0.364 CB 0.937 Z: 8 3.102 1.405 0.459 0.331 0.714 0.429 N 0.964 Z: 7 2.133 1.336 0.158 0.541 0.833 0.500 CB 0.649 Z: 14 7.522 1.625 0.375 0.609 0.846 0.615 CB 0.995 Z: 10 8.758 1.706 0.711 0.528 0.889 0.556 CB 1.094 10 residues pruned to eliminate duplicates Z: 6 3.492 1.556 0.268 0.652 0.800 0.800 CB 0.859 Z: 11 2.168 1.490 0.169 0.121 0.700 0.300 CB 0.905 6 1.911 1.344 0.663 0.308 0.800 0.400 N 0.591 ? Z: 10 2.475 1.507 0.414 0.256 0.556 0.222 CB 0.922 11 residues pruned to eliminate duplicates Z: 8 2.799 1.650 0.467 0.312 0.429 0.286 CB 1.257 Z: 6 2.500 1.519 0.231 0.593 0.600 0.400 CB 0.912 Z: 6 2.452 1.361 0.422 0.380 1.000 0.600 CB 0.644 Z: 10 2.992 1.370 0.482 0.360 0.667 0.333 CB 0.857 Z: 7 5.157 1.418 0.793 0.484 0.833 0.333 O 1.010 Z: 6 4.517 1.486 1.069 0.297 1.000 0.400 CB 0.825 7 1.420 1.226 0.201 0.345 1.000 0.500 CB 0.466 ? Z: 7 6.452 1.929 0.136 0.457 0.833 0.667 N 1.507 Z: 12 3.986 1.557 0.335 0.161 0.636 0.273 CB 1.375 6 1.623 1.469 -0.162 0.258 0.800 0.600 N 0.971 ? Z: 10 11.904 1.754 0.460 0.870 1.000 0.778 CB 1.131 10 residues pruned to eliminate duplicates Z: 6 4.785 1.602 0.508 0.298 0.800 0.600 CB 1.387 Z: 8 4.508 1.665 0.372 0.234 0.714 0.429 O 1.422 Z: 6 2.595 1.609 0.063 0.296 0.800 0.400 CB 1.066 Z: 6 2.969 1.281 0.861 0.299 0.800 0.400 CB 0.871 Z: 7 5.929 1.407 0.700 0.605 0.833 0.500 CB 1.099 Z: 7 4.254 1.436 1.019 0.580 0.667 0.500 N 0.832 Z: 7 4.007 1.709 -0.060 0.650 0.833 0.500 N 1.062 Z: 9 5.500 1.712 0.408 0.389 0.750 0.500 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 8.763 1.756 0.682 0.714 0.714 0.571 N 1.293 8 residues pruned to eliminate duplicates Z: 8 2.689 1.446 0.125 0.495 0.714 0.571 CB 0.880 Z: 13 14.345 1.993 0.344 0.698 0.917 0.750 CB 1.408 14 residues pruned to eliminate duplicates Z: 7 4.963 1.733 0.016 0.433 0.833 0.500 N 1.480 7 residues pruned to eliminate duplicates Z: 7 2.981 1.478 0.085 0.573 0.667 0.167 CB 1.061 Z: 6 5.333 1.807 0.296 0.323 1.000 0.600 CB 1.238 Z: 6 2.499 1.456 0.744 0.248 0.600 0.400 CB 0.981 Z: 10 3.891 1.440 0.116 0.346 0.889 0.444 O 1.074 Z: 9 4.992 1.612 0.334 0.466 0.750 0.375 CB 1.132 Z: 6 2.709 1.394 0.395 0.419 0.600 0.400 N 1.130 Z: 8 8.711 1.829 0.641 0.502 0.714 0.571 N 1.533 9 residues pruned to eliminate duplicates Z: 7 5.815 1.531 0.487 0.733 0.667 0.500 CB 1.268 8 0.832 1.424 0.300 0.264 0.429 0.286 CB 0.519 ? Z: 7 5.828 1.916 -0.001 0.509 1.000 0.333 N 1.231 Z: 8 3.987 1.422 0.431 0.476 0.714 0.571 N 1.062 Z: 9 6.435 1.709 0.341 0.663 0.625 0.625 CB 1.366 Z: 6 2.244 1.326 0.185 0.260 0.800 0.200 O 1.051 Z: 8 2.252 1.324 0.273 0.554 0.857 0.571 CB 0.558 Z: 14 5.478 1.564 0.341 0.220 0.846 0.538 CB 1.189 Z: 9 3.627 1.711 0.506 0.382 0.500 0.375 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 6.593 1.611 0.647 0.751 0.714 0.571 CB 1.051 7 1.688 1.674 0.069 0.083 0.500 0.167 CB 1.320 ? Z: 16 5.026 1.558 0.509 0.297 0.600 0.400 N 1.155 Z: 6 3.009 1.537 0.331 0.317 0.600 0.400 O 1.342 Using tripeptides from previous cycle as seeds Z: 7 4.485 1.752 0.728 0.245 0.667 0.667 N 1.216 7 residues pruned to eliminate duplicates 6 1.506 1.229 0.556 0.267 0.800 0.400 O 0.574 ? Z: 7 2.333 1.605 0.012 0.392 0.667 0.333 O 0.986 Z: 6 4.082 1.588 0.592 0.218 0.800 0.200 N 1.258 Z: 6 5.644 1.873 0.337 0.468 0.800 0.400 CB 1.302 6 residues pruned to eliminate duplicates Z: 9 6.758 1.698 0.449 0.470 0.875 0.250 N 1.145 8 residues pruned to eliminate duplicates Z: 8 10.991 1.660 0.934 0.723 0.857 0.571 N 1.234 8 residues pruned to eliminate duplicates Z: 7 8.437 1.734 0.449 0.630 0.833 0.333 N 1.455 7 residues pruned to eliminate duplicates Z: 9 3.586 1.627 0.709 0.492 0.500 0.250 N 0.919 8 residues pruned to eliminate duplicates Z: 6 3.894 1.553 0.375 0.607 0.600 0.400 O 1.228 5 residues pruned to eliminate duplicates Z: 9 8.225 1.630 0.522 0.833 0.875 0.625 CB 1.006 9 residues pruned to eliminate duplicates Z: 6 11.855 1.973 0.250 0.866 1.000 0.600 CB 1.573 8 residues pruned to eliminate duplicates Z: 8 11.213 1.698 0.625 0.876 0.857 0.571 N 1.302 8 residues pruned to eliminate duplicates Z: 9 7.294 1.619 0.197 0.753 0.875 0.875 N 1.213 9 residues pruned to eliminate duplicates 7 1.740 1.649 0.150 0.185 0.500 0.167 CB 1.093 ? 6 1.481 1.372 0.015 0.344 0.600 0.400 N 0.940 ? Z: 6 4.065 1.705 0.418 0.276 0.800 0.400 O 1.210 5 residues pruned to eliminate duplicates 6 1.976 1.442 0.274 0.165 0.800 0.000 O 0.905 ? Z: 6 3.417 1.542 0.341 0.365 0.800 0.600 N 1.068 5 residues pruned to eliminate duplicates Z: 6 4.022 1.392 0.715 0.321 1.000 0.600 N 0.918 6 residues pruned to eliminate duplicates Z: 8 4.690 1.688 0.426 0.203 0.857 0.286 CB 1.221 9 residues pruned to eliminate duplicates Z: 6 3.261 1.362 0.346 0.392 0.800 0.800 O 1.116 5 residues pruned to eliminate duplicates Z: 13 9.902 1.815 0.237 0.878 0.917 0.750 CB 1.008 13 residues pruned to eliminate duplicates Z: 10 6.194 1.639 0.658 0.332 0.889 0.333 N 1.028 10 residues pruned to eliminate duplicates Z: 10 5.436 1.834 0.990 0.323 0.667 0.444 CB 0.905 10 residues pruned to eliminate duplicates Z: 9 5.137 1.733 0.654 0.482 0.750 0.750 CB 0.860 9 residues pruned to eliminate duplicates Z: 10 15.549 2.081 0.278 0.853 1.000 0.667 CB 1.440 12 residues pruned to eliminate duplicates Z: 13 13.165 1.906 0.309 0.752 0.917 0.500 CB 1.327 16 residues pruned to eliminate duplicates Z: 14 12.773 1.793 0.286 0.801 1.000 0.692 CB 1.181 14 residues pruned to eliminate duplicates Z: 10 11.472 2.020 0.349 0.762 0.889 0.556 CB 1.250 12 residues pruned to eliminate duplicates Z: 11 14.124 1.899 0.329 0.787 1.000 0.500 CB 1.375 10 residues pruned to eliminate duplicates Z: 14 8.874 1.873 0.165 0.633 0.846 0.692 CB 1.177 30 residues pruned to eliminate duplicates Z: 14 10.252 1.843 0.265 0.591 0.923 0.538 CB 1.211 12 residues pruned to eliminate duplicates Z: 6 5.149 1.338 1.084 0.531 0.800 0.200 O 1.002 Z: 8 5.408 1.517 0.532 0.515 0.857 0.429 CB 1.011 Z: 6 9.220 1.775 0.378 0.751 1.000 0.400 CB 1.347 Z: 8 4.181 1.641 0.382 0.718 0.714 0.571 CB 0.801 8 residues pruned to eliminate duplicates Z: 9 7.521 1.532 0.756 0.740 0.750 0.500 CB 1.062 8 residues pruned to eliminate duplicates Z: 6 12.944 1.727 0.793 0.847 1.000 0.600 CB 1.388 7 residues pruned to eliminate duplicates Z: 8 6.472 1.636 0.548 0.738 0.857 0.571 CB 0.910 7 residues pruned to eliminate duplicates Z: 7 6.194 1.813 0.235 0.565 0.833 0.500 CB 1.272 6 residues pruned to eliminate duplicates Z: 7 6.802 1.842 0.451 0.605 0.833 0.833 CB 1.128 7 residues pruned to eliminate duplicates Z: 7 6.535 1.756 0.432 0.589 0.833 0.667 CB 1.169 7 residues pruned to eliminate duplicates Z: 8 8.140 1.807 0.674 0.581 0.857 0.714 CB 1.097 7 residues pruned to eliminate duplicates Z: 7 6.869 1.877 0.449 0.404 0.833 0.500 CB 1.369 7 residues pruned to eliminate duplicates Z: 7 6.202 1.703 0.705 0.275 0.833 0.000 CB 1.350 Z: 6 2.911 1.490 0.076 0.351 1.000 0.400 N 0.954 6 residues pruned to eliminate duplicates Z: 9 7.863 2.056 0.073 0.557 0.875 0.375 CB 1.362 9 residues pruned to eliminate duplicates Z: 11 5.372 1.868 0.182 0.236 0.700 0.300 CB 1.494 11 residues pruned to eliminate duplicates Z: 10 6.730 1.918 -0.066 0.506 1.000 0.667 CB 1.245 12 residues pruned to eliminate duplicates Z: 8 6.380 1.632 0.380 0.500 1.000 0.571 CB 1.071 Z: 11 11.913 1.883 0.495 0.829 0.800 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 9 8.862 2.108 -0.046 0.705 0.875 0.625 CB 1.477 9 residues pruned to eliminate duplicates Z: 10 13.920 2.082 0.238 0.693 1.000 0.556 CB 1.509 10 residues pruned to eliminate duplicates Z: 7 12.692 2.054 0.358 0.835 1.000 0.833 O 1.392 7 residues pruned to eliminate duplicates Z: 10 18.337 2.078 0.405 0.881 1.000 0.889 CB 1.516 11 residues pruned to eliminate duplicates Z: 10 15.184 2.095 0.285 0.872 1.000 0.778 CB 1.371 10 residues pruned to eliminate duplicates Z: 10 15.994 1.984 0.570 0.916 1.000 1.000 CB 1.209 10 residues pruned to eliminate duplicates Z: 10 21.395 1.975 0.925 0.840 0.889 0.556 CB 1.574 21 residues pruned to eliminate duplicates Z: 12 17.329 1.875 0.905 0.878 0.818 0.727 CB 1.297 12 residues pruned to eliminate duplicates Z: 11 12.720 1.974 0.580 0.697 0.800 0.400 CB 1.346 11 residues pruned to eliminate duplicates Z: 12 20.474 2.039 0.773 0.783 0.818 0.455 CB 1.627 12 residues pruned to eliminate duplicates Z: 12 16.472 1.924 1.012 0.641 0.727 0.273 CB 1.546 12 residues pruned to eliminate duplicates Z: 12 15.989 1.917 0.752 0.655 0.818 0.545 N 1.519 12 residues pruned to eliminate duplicates Z: 14 15.353 1.883 0.764 0.595 0.769 0.462 CB 1.523 14 residues pruned to eliminate duplicates Z: 13 21.575 1.932 0.942 0.707 0.917 0.333 N 1.500 11 residues pruned to eliminate duplicates Z: 12 22.622 1.866 0.875 0.852 0.909 0.727 CB 1.586 12 residues pruned to eliminate duplicates Z: 13 20.443 1.742 0.883 0.838 1.000 0.667 O 1.344 13 residues pruned to eliminate duplicates Z: 8 9.018 1.816 0.393 0.651 0.857 0.429 CB 1.365 14 residues pruned to eliminate duplicates Z: 9 8.193 1.608 0.606 0.696 0.875 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 7 8.357 1.885 0.650 0.752 0.667 0.500 CB 1.314 7 residues pruned to eliminate duplicates Z: 9 14.172 1.957 0.541 0.721 0.875 0.375 CB 1.555 7 residues pruned to eliminate duplicates Z: 10 8.342 1.844 0.469 0.616 0.778 0.556 CB 1.183 10 residues pruned to eliminate duplicates Z: 11 8.598 1.830 0.386 0.587 0.800 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 10 12.470 1.886 0.630 0.557 0.889 0.556 CB 1.439 10 residues pruned to eliminate duplicates Z: 11 9.979 1.872 0.360 0.590 0.900 0.200 CB 1.263 10 residues pruned to eliminate duplicates Z: 9 7.083 1.723 0.427 0.679 0.750 0.375 N 1.152 9 residues pruned to eliminate duplicates Z: 7 2.933 1.424 0.190 0.555 0.833 0.667 O 0.804 Z: 9 8.689 1.747 0.534 0.703 0.750 0.500 CB 1.270 16 residues pruned to eliminate duplicates Z: 15 6.418 1.619 0.506 0.381 0.714 0.286 N 1.118 Z: 9 4.580 1.777 0.549 0.352 0.625 0.500 N 1.104 24 residues pruned to eliminate duplicates Z: 9 6.460 1.860 0.677 0.442 0.750 0.625 CB 1.036 Z: 10 7.672 1.812 0.672 0.382 0.667 0.556 N 1.436 22 residues pruned to eliminate duplicates 6 1.553 1.181 -0.018 0.646 0.800 0.200 CB 0.654 ? Z: 13 12.391 1.788 0.568 0.735 0.917 0.583 CB 1.128 11 residues pruned to eliminate duplicates Z: 11 13.211 1.784 0.669 0.711 0.900 0.400 CB 1.288 11 residues pruned to eliminate duplicates Z: 9 5.775 1.616 0.681 0.480 0.625 0.250 N 1.227 9 residues pruned to eliminate duplicates Z: 7 6.953 1.840 0.728 0.743 0.667 0.333 CB 1.077 7 residues pruned to eliminate duplicates Z: 12 12.408 1.808 0.738 0.665 0.818 0.636 CB 1.250 13 residues pruned to eliminate duplicates Z: 6 14.452 2.097 0.667 0.852 0.800 0.000 N 1.709 6 residues pruned to eliminate duplicates Z: 9 6.805 1.969 0.455 0.492 0.750 0.500 CB 1.128 17 residues pruned to eliminate duplicates Z: 7 15.166 2.060 0.534 0.855 0.833 0.500 O 1.734 14 residues pruned to eliminate duplicates Z: 8 14.317 1.784 0.837 0.876 0.857 0.714 N 1.400 9 residues pruned to eliminate duplicates Z: 7 10.693 2.183 0.438 0.455 1.000 0.333 CB 1.455 7 residues pruned to eliminate duplicates Z: 9 13.160 1.965 0.381 0.650 1.000 0.875 N 1.491 10 residues pruned to eliminate duplicates Z: 9 7.085 1.695 0.222 0.814 1.000 0.875 CB 0.920 Z: 7 8.744 1.835 0.265 0.714 1.000 0.500 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 8.937 1.830 0.381 0.838 1.000 0.667 CB 1.079 7 residues pruned to eliminate duplicates Z: 10 7.332 1.763 0.200 0.626 0.889 0.556 CB 1.155 Z: 9 9.674 1.743 0.268 0.849 1.000 0.875 O 1.148 16 residues pruned to eliminate duplicates Z: 8 5.893 1.444 0.762 0.653 0.857 0.714 O 0.885 8 residues pruned to eliminate duplicates Z: 10 8.898 1.546 0.466 0.729 0.889 0.778 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 5.947 1.786 0.261 0.306 0.889 0.444 CB 1.229 Z: 6 5.662 1.932 0.255 0.332 1.000 0.200 CB 1.255 6 residues pruned to eliminate duplicates Z: 7 3.167 1.214 0.631 0.351 1.000 0.500 O 0.767 5 residues pruned to eliminate duplicates Z: 12 12.647 1.878 0.775 0.702 0.727 0.455 N 1.309 11 residues pruned to eliminate duplicates Z: 10 14.101 2.007 0.482 0.776 0.889 0.667 CB 1.393 10 residues pruned to eliminate duplicates Z: 11 13.886 2.075 0.604 0.629 0.800 0.200 CB 1.460 11 residues pruned to eliminate duplicates Z: 12 14.451 1.991 0.469 0.739 0.818 0.273 CB 1.469 Z: 13 19.125 1.987 0.447 0.832 0.917 0.667 CB 1.572 12 residues pruned to eliminate duplicates Z: 12 17.878 2.040 0.558 0.822 0.818 0.727 CB 1.568 12 residues pruned to eliminate duplicates Z: 13 14.244 1.984 0.454 0.698 0.833 0.500 CB 1.428 23 residues pruned to eliminate duplicates Z: 13 20.780 2.024 0.318 0.877 1.000 0.833 O 1.633 15 residues pruned to eliminate duplicates Z: 12 12.886 1.977 0.527 0.710 0.727 0.273 O 1.463 12 residues pruned to eliminate duplicates Z: 7 6.875 1.971 0.465 0.486 0.667 0.333 N 1.478 7 residues pruned to eliminate duplicates Z: 12 20.864 2.071 0.728 0.725 0.909 0.273 N 1.578 12 residues pruned to eliminate duplicates Z: 12 19.957 2.124 0.593 0.715 0.909 0.636 CB 1.609 10 residues pruned to eliminate duplicates Z: 10 8.037 1.871 0.101 0.485 0.889 0.444 O 1.485 12 residues pruned to eliminate duplicates Z: 8 6.746 1.804 0.363 0.520 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 9 8.149 1.977 0.404 0.451 0.875 0.375 CB 1.247 9 residues pruned to eliminate duplicates Z: 13 6.446 1.946 0.001 0.349 0.750 0.667 CB 1.499 13 residues pruned to eliminate duplicates Z: 11 9.504 1.997 0.131 0.646 0.900 0.400 CB 1.291 11 residues pruned to eliminate duplicates Z: 6 3.371 1.973 0.010 0.572 0.600 0.400 N 1.177 4 residues pruned to eliminate duplicates Z: 7 6.890 1.521 0.363 0.678 1.000 0.500 N 1.152 7 residues pruned to eliminate duplicates Z: 21 12.105 1.863 0.217 0.457 0.950 0.350 CB 1.313 17 residues pruned to eliminate duplicates Z: 6 6.267 1.731 0.420 0.654 0.800 0.200 CB 1.235 Z: 6 5.569 1.600 0.733 0.687 0.800 0.600 CB 0.946 6 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 6 E: 14 F: 9 G: 8 H: 8 I: 14 J: 6 K: 7 L: 8 M: 22 N: 8 O: 10 P: 13 Q: 11 R: 13 S: 8 T: 10 U: 8 V: 15 W: 24 X: 6 CC for partial structure against native data = 14.94 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.420, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.646 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.653 for dens.mod. cycle 5 = 0.300, Contrast = 0.547, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2525 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 606 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.117 1.942 0.775 0.777 0.875 0.625 CB 1.204 B: 9 19.270 2.081 0.728 0.784 0.875 0.750 N 1.687 C: 7 4.904 1.420 0.393 0.731 0.833 0.667 CB 0.987 D: 12 4.535 1.843 -0.129 0.357 0.818 0.364 CB 1.216 E: 10 13.486 1.969 0.816 0.693 0.889 0.778 CB 1.186 10 residues pruned to eliminate duplicates F: 10 5.428 1.984 -0.041 0.342 0.667 0.444 CB 1.694 11 residues pruned to eliminate duplicates G: 8 3.727 1.859 0.064 0.374 0.714 0.714 CB 1.141 8 residues pruned to eliminate duplicates H: 9 18.026 2.128 0.730 0.872 1.000 0.875 CB 1.261 9 residues pruned to eliminate duplicates I: 9 4.540 1.596 0.276 0.568 0.625 0.250 CB 1.181 J: 6 5.472 1.771 0.795 0.427 0.800 0.800 CB 1.039 K: 7 4.493 2.171 -0.253 0.575 0.667 0.667 CB 1.577 L: 10 11.364 1.947 0.873 0.755 0.667 0.556 N 1.242 M: 6 3.054 1.455 0.546 0.653 0.800 0.800 CB 0.658 N: 6 2.243 1.805 -0.139 0.292 0.800 0.800 CB 1.019 O: 8 3.652 1.841 0.460 0.278 0.429 0.286 CB 1.541 P: 6 4.424 1.751 0.373 0.377 0.600 0.400 CA 1.564 Q: 12 4.926 1.858 0.170 0.339 0.636 0.455 CB 1.280 R: 6 2.985 1.726 0.031 0.739 0.800 0.800 CB 0.757 S: 8 2.850 1.769 0.100 0.357 0.571 0.429 CB 1.131 T: 8 9.569 2.168 0.261 0.877 1.000 0.857 CB 0.960 8 residues pruned to eliminate duplicates U: 10 29.519 2.160 0.882 0.845 1.000 0.778 O 1.798 9 residues pruned to eliminate duplicates V: 13 16.162 1.929 0.679 0.784 0.833 0.667 CB 1.346 10 residues pruned to eliminate duplicates W: 12 13.437 1.999 0.368 0.767 0.818 0.636 O 1.429 12 residues pruned to eliminate duplicates X: 6 3.350 1.690 0.140 0.489 0.800 0.400 CB 0.983 Y: 12 11.472 1.586 0.541 0.834 1.000 0.545 O 1.061 12 residues pruned to eliminate duplicates Z: 7 6.728 1.823 0.261 0.698 0.833 0.500 CB 1.196 Z: 21 9.207 1.789 0.119 0.485 0.850 0.500 CB 1.227 18 residues pruned to eliminate duplicates Z: 6 6.499 1.696 0.239 0.772 1.000 0.800 CB 1.088 Z: 6 3.435 1.880 0.319 0.373 0.600 0.600 CB 1.183 Z: 6 8.791 1.811 0.119 0.751 1.000 1.000 CB 1.550 Z: 9 14.937 2.151 0.661 0.764 0.875 0.625 CB 1.336 10 residues pruned to eliminate duplicates Z: 10 9.870 1.840 0.034 0.874 1.000 0.778 O 1.259 Z: 10 6.933 1.972 0.152 0.209 0.889 0.333 CB 1.613 Z: 6 6.505 1.637 0.317 0.466 1.000 0.400 CB 1.397 6 1.070 1.380 0.122 0.335 0.600 0.400 CB 0.618 ? Z: 11 11.584 1.618 0.652 0.776 0.900 0.400 O 1.193 Z: 6 2.779 1.450 0.792 0.300 0.600 0.400 CB 0.997 Z: 10 17.113 2.028 0.600 0.679 0.889 0.444 CB 1.677 10 residues pruned to eliminate duplicates Z: 10 12.632 2.082 0.379 0.747 0.778 0.556 CB 1.512 6 residues pruned to eliminate duplicates Z: 9 7.892 1.859 0.450 0.685 1.000 0.625 CB 0.874 Z: 10 12.521 2.073 0.289 0.819 0.889 0.889 CB 1.332 10 residues pruned to eliminate duplicates Z: 12 8.837 1.861 0.488 0.751 0.818 0.636 CB 0.940 8 residues pruned to eliminate duplicates Z: 9 2.978 1.540 0.128 0.659 0.750 0.500 CB 0.697 Z: 6 2.941 1.502 0.291 0.466 0.800 0.800 CB 0.877 Z: 10 8.928 1.803 0.385 0.832 0.778 0.556 O 1.150 Z: 7 3.964 1.687 0.413 0.811 1.000 0.667 CB 0.518 Z: 6 7.216 1.589 0.579 0.711 0.800 0.600 N 1.328 Z: 9 4.428 1.908 0.530 0.686 0.875 0.750 CB 0.517 Z: 7 7.530 1.659 0.957 0.655 0.667 0.667 N 1.230 Z: 9 8.236 1.792 0.445 0.419 1.000 0.625 CB 1.224 Z: 10 8.283 1.972 0.235 0.387 0.889 0.778 CB 1.438 10 residues pruned to eliminate duplicates Z: 6 5.161 1.333 0.600 0.729 1.000 0.600 CB 0.881 Z: 12 4.025 1.554 0.271 0.194 0.818 0.364 CB 1.082 Z: 9 3.616 1.730 -0.056 0.422 0.750 0.375 O 1.131 9 residues pruned to eliminate duplicates Z: 7 7.783 1.448 0.605 0.602 1.000 0.833 O 1.241 Z: 8 6.303 1.752 0.423 0.650 0.857 0.571 CB 0.970 Z: 9 3.626 1.690 0.211 0.263 0.625 0.375 CB 1.313 9 residues pruned to eliminate duplicates Z: 9 7.101 1.612 0.452 0.318 1.000 0.375 N 1.310 9 residues pruned to eliminate duplicates Z: 13 14.850 1.803 0.650 0.725 0.833 0.667 N 1.412 12 residues pruned to eliminate duplicates Z: 9 2.656 1.417 0.575 0.211 0.750 0.375 N 0.790 9 residues pruned to eliminate duplicates Z: 6 5.292 1.698 0.159 0.429 1.000 0.600 CB 1.294 Z: 7 4.447 1.579 0.580 0.555 0.667 0.333 CB 1.035 Z: 11 8.134 1.985 0.051 0.763 0.900 0.600 CB 1.086 12 residues pruned to eliminate duplicates Z: 6 4.450 1.933 0.363 0.448 0.600 0.600 CB 1.328 6 residues pruned to eliminate duplicates Z: 6 4.192 1.525 0.464 0.283 1.000 0.400 CB 1.073 Z: 9 11.067 1.732 0.471 0.881 1.000 0.875 CB 1.112 9 residues pruned to eliminate duplicates Z: 10 4.307 1.706 0.136 0.203 0.889 0.333 CB 1.186 7 1.753 1.393 0.366 0.250 0.667 0.667 CB 0.752 ? Z: 8 2.965 1.525 0.649 0.211 0.571 0.429 CB 1.097 Z: 13 4.925 1.740 0.330 0.279 0.750 0.500 CB 1.052 8 residues pruned to eliminate duplicates Z: 6 2.434 1.240 0.747 0.517 0.600 0.600 C 0.823 6 residues pruned to eliminate duplicates Z: 11 6.808 1.997 0.097 0.343 0.900 0.400 CB 1.295 Z: 10 6.569 1.846 0.142 0.477 0.778 0.333 CB 1.366 10 residues pruned to eliminate duplicates Z: 6 5.170 1.959 0.371 0.587 0.600 0.400 CB 1.320 Z: 7 2.470 1.652 0.310 0.458 0.667 0.333 N 0.729 Z: 6 2.016 1.652 0.252 0.100 0.800 0.400 CB 0.908 Z: 11 14.314 1.821 0.480 0.817 0.900 0.700 CB 1.416 Z: 9 12.371 2.080 0.594 0.692 0.875 0.750 CB 1.265 9 residues pruned to eliminate duplicates Z: 7 6.832 1.845 0.342 0.766 0.667 0.500 CB 1.335 6 residues pruned to eliminate duplicates Z: 8 15.086 2.128 0.762 0.721 0.857 0.571 CB 1.453 8 residues pruned to eliminate duplicates Z: 7 3.126 1.537 0.483 0.251 1.000 0.500 CB 0.745 Z: 8 5.543 1.680 0.597 0.320 0.714 0.571 N 1.333 Z: 13 14.097 2.092 0.302 0.606 0.833 0.417 N 1.621 13 residues pruned to eliminate duplicates Z: 6 2.748 1.867 1.220 0.297 0.600 0.400 CB 0.620 Z: 7 3.767 1.789 0.032 0.526 0.833 0.667 CB 0.974 6 residues pruned to eliminate duplicates Z: 6 2.814 1.577 0.640 0.360 0.800 0.600 CB 0.707 Z: 6 12.155 1.762 0.561 0.787 1.000 0.400 CB 1.536 6 residues pruned to eliminate duplicates Z: 6 5.236 1.420 0.457 0.719 1.000 0.800 O 0.928 Z: 11 4.422 1.655 0.205 0.219 0.700 0.200 O 1.393 Z: 7 5.264 1.246 0.754 0.481 1.000 0.500 CB 1.002 Z: 9 4.063 1.397 0.528 0.309 0.750 0.250 CB 1.108 Z: 14 3.613 1.743 0.304 0.269 0.769 0.462 CB 0.746 14 residues pruned to eliminate duplicates Z: 6 3.812 1.299 0.350 0.828 1.000 1.000 O 0.732 Z: 12 6.064 1.701 0.045 0.496 0.818 0.455 O 1.262 Z: 6 6.566 1.685 0.097 0.783 1.000 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 6 4.031 1.457 0.311 0.547 0.800 0.600 CB 1.127 Z: 9 11.773 1.805 0.946 0.653 0.875 0.625 CB 1.174 9 residues pruned to eliminate duplicates Z: 6 4.355 1.321 0.474 0.798 1.000 0.800 N 0.771 6 1.745 1.374 0.658 0.100 0.600 0.200 N 0.951 ? Z: 7 5.956 1.882 0.497 0.620 0.500 0.333 CB 1.541 Z: 8 3.741 1.597 0.574 0.410 0.571 0.286 CB 1.082 Z: 9 5.351 1.693 0.281 0.528 1.000 0.500 CB 0.848 Z: 8 5.313 1.727 0.173 0.746 1.000 0.429 CB 0.796 Z: 7 3.353 1.617 0.787 0.101 0.667 0.333 CB 1.182 Z: 9 2.844 1.581 0.339 0.210 0.750 0.625 CB 0.892 Z: 6 3.812 1.382 0.087 0.496 1.000 0.800 N 1.139 Z: 6 2.243 1.361 0.138 0.463 0.800 0.600 N 0.841 Z: 9 9.514 1.659 0.495 0.534 0.875 0.500 N 1.500 Z: 7 6.642 1.549 0.149 0.755 1.000 0.500 CB 1.213 6 residues pruned to eliminate duplicates Z: 10 5.424 1.522 0.799 0.226 0.778 0.222 O 1.169 Z: 7 4.890 1.813 0.544 0.320 0.667 0.500 CB 1.304 Z: 6 5.908 1.664 0.632 0.373 1.000 0.600 CB 1.113 Z: 7 2.509 1.675 -0.041 0.318 0.667 0.333 CB 1.168 7 residues pruned to eliminate duplicates Z: 9 4.211 1.401 0.485 0.357 0.750 0.375 O 1.114 Z: 12 6.327 1.723 0.453 0.808 0.818 0.455 CB 0.712 9 residues pruned to eliminate duplicates Z: 16 4.512 1.725 0.260 0.181 0.667 0.400 CB 1.181 16 residues pruned to eliminate duplicates 6 1.813 1.581 0.332 0.234 0.600 0.200 CB 0.875 ? Z: 6 2.339 1.677 0.132 0.100 1.000 0.400 CB 0.918 7 1.885 1.361 0.140 0.427 0.667 0.500 N 0.803 ? Z: 11 2.728 1.460 0.531 0.168 0.600 0.300 N 0.963 Z: 7 6.526 1.630 0.439 0.576 0.833 0.833 CB 1.267 7 residues pruned to eliminate duplicates Z: 14 8.419 1.752 0.131 0.381 1.000 0.615 CB 1.337 Z: 6 3.283 1.574 0.695 0.289 0.800 0.400 CB 0.872 Z: 6 4.605 1.693 0.369 0.479 0.800 0.400 CB 1.135 6 0.797 1.372 0.054 0.286 0.600 0.600 CB 0.522 ? Z: 9 2.610 1.558 0.379 0.417 0.750 0.500 CB 0.625 Z: 8 2.824 1.391 0.727 0.212 0.714 0.429 CB 0.874 Z: 6 2.460 1.391 0.530 0.335 0.600 0.200 C 1.032 Z: 6 4.180 1.368 0.375 0.630 0.800 0.800 O 1.100 Z: 8 2.517 1.685 0.209 0.346 0.571 0.429 CB 0.966 Z: 6 3.378 1.676 0.434 0.324 0.600 0.400 CB 1.271 Z: 12 9.273 1.765 0.778 0.576 0.636 0.455 CB 1.302 10 residues pruned to eliminate duplicates Z: 13 4.254 1.648 0.201 0.174 0.833 0.333 CB 1.105 Z: 6 3.187 1.609 0.585 0.431 0.600 0.400 CB 1.000 Z: 7 7.338 1.744 0.631 0.762 0.667 0.500 N 1.252 Z: 14 6.183 1.703 0.288 0.295 0.923 0.154 CB 1.065 12 residues pruned to eliminate duplicates Z: 6 3.287 1.355 1.087 0.491 0.600 0.600 N 0.874 6 1.292 1.210 0.174 0.521 0.600 0.600 O 0.664 ? Z: 6 2.013 1.589 -0.308 0.477 0.800 0.800 CB 1.047 Z: 6 2.180 1.436 0.277 0.636 0.800 0.600 CB 0.585 Z: 6 2.017 1.245 0.184 0.292 0.800 0.600 N 0.967 Z: 8 7.416 1.650 0.789 0.649 1.000 0.429 CB 0.826 Z: 7 3.049 1.670 -0.068 0.231 1.000 0.333 N 1.095 Z: 8 3.364 1.552 0.619 0.211 0.857 0.429 N 0.830 Z: 10 2.490 1.639 0.294 0.197 0.667 0.444 CB 0.842 Z: 8 4.699 1.505 0.509 0.395 0.714 0.286 N 1.223 7 1.806 1.190 0.108 0.256 0.833 0.667 CB 0.887 ? 6 1.099 1.114 -0.143 0.488 0.800 0.800 CB 0.651 ? 6 1.151 1.328 0.448 0.190 0.600 0.200 CB 0.647 ? Z: 7 2.482 1.371 0.170 0.458 0.667 0.500 CB 0.989 Z: 6 2.250 1.301 0.187 0.475 0.800 0.600 CB 0.836 Z: 6 3.011 1.521 0.375 0.357 0.800 0.400 CB 0.939 6 residues pruned to eliminate duplicates 6 1.502 1.152 0.459 0.310 0.600 0.600 O 0.823 ? Z: 8 3.550 1.713 -0.037 0.414 0.714 0.571 CB 1.245 7 residues pruned to eliminate duplicates 7 1.014 1.443 0.132 0.239 0.500 0.333 CB 0.686 ? Z: 7 7.012 1.622 0.173 0.853 1.000 0.667 CB 1.113 Z: 10 2.450 1.330 0.338 0.331 0.778 0.333 CB 0.710 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.406 1.939 0.149 0.214 0.833 0.500 CB 1.357 4 residues pruned to eliminate duplicates Z: 6 7.250 1.544 1.249 0.436 0.800 0.400 N 1.247 6 residues pruned to eliminate duplicates Z: 6 4.505 1.560 0.399 0.427 0.800 0.600 O 1.245 Z: 8 8.839 1.447 0.834 0.567 1.000 1.000 N 1.180 Z: 8 2.296 1.308 0.525 0.227 0.857 0.429 O 0.698 8 residues pruned to eliminate duplicates Z: 10 5.813 1.789 0.570 0.277 0.667 0.556 CB 1.332 7 residues pruned to eliminate duplicates Z: 6 4.261 1.720 0.350 0.252 0.800 0.800 CA 1.364 6 residues pruned to eliminate duplicates Z: 7 5.298 1.866 0.075 0.343 0.833 0.833 CB 1.535 7 residues pruned to eliminate duplicates Z: 8 12.464 1.761 0.402 0.749 1.000 0.429 CB 1.528 Z: 8 13.226 1.774 0.374 0.791 1.000 0.714 CB 1.589 7 residues pruned to eliminate duplicates Z: 8 14.001 1.795 0.467 0.783 1.000 0.571 N 1.566 8 residues pruned to eliminate duplicates Z: 8 15.433 1.830 0.597 0.789 1.000 0.714 CB 1.548 9 residues pruned to eliminate duplicates Z: 9 9.167 1.674 0.762 0.714 0.875 0.500 N 1.035 8 residues pruned to eliminate duplicates Z: 8 9.492 1.815 0.499 0.567 0.857 0.286 N 1.443 8 residues pruned to eliminate duplicates Z: 6 4.413 2.034 0.323 0.290 0.600 0.200 CB 1.546 Z: 8 10.920 1.881 0.518 0.783 0.857 0.429 CB 1.315 7 residues pruned to eliminate duplicates Z: 8 11.508 1.795 0.695 0.825 0.857 0.571 CB 1.259 8 residues pruned to eliminate duplicates Z: 8 9.766 1.724 0.459 0.877 0.857 0.857 O 1.244 8 residues pruned to eliminate duplicates Z: 8 6.940 1.902 0.264 0.573 0.714 0.429 N 1.423 8 residues pruned to eliminate duplicates Z: 9 2.189 1.588 0.062 0.199 0.625 0.250 CB 1.051 8 residues pruned to eliminate duplicates Z: 12 8.048 1.676 0.260 0.633 1.000 0.727 CB 1.015 11 residues pruned to eliminate duplicates Z: 13 7.669 1.671 0.481 0.735 0.917 0.750 CB 0.791 21 residues pruned to eliminate duplicates Z: 12 10.649 1.926 0.476 0.755 0.818 0.727 CB 1.099 18 residues pruned to eliminate duplicates Z: 7 6.617 1.917 0.233 0.735 1.000 0.833 CB 0.925 7 residues pruned to eliminate duplicates Z: 11 7.919 2.031 0.127 0.679 0.700 0.300 CB 1.326 12 residues pruned to eliminate duplicates Z: 13 12.120 1.882 0.346 0.812 0.917 0.500 CB 1.148 12 residues pruned to eliminate duplicates Z: 12 13.063 1.875 0.317 0.863 1.000 0.818 CB 1.170 12 residues pruned to eliminate duplicates Z: 6 5.491 1.940 0.461 0.626 0.800 0.600 CB 0.962 6 residues pruned to eliminate duplicates Z: 10 7.906 1.809 0.698 0.379 0.778 0.333 N 1.255 10 residues pruned to eliminate duplicates Z: 7 3.556 2.052 0.267 0.459 0.500 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 11 5.267 1.903 0.416 0.396 0.600 0.500 CB 1.150 10 residues pruned to eliminate duplicates Z: 7 4.195 1.565 0.418 0.526 0.667 0.667 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 5.386 1.363 0.845 0.612 0.800 0.400 O 1.077 Z: 6 2.202 1.315 0.603 0.479 0.800 0.200 O 0.596 6 residues pruned to eliminate duplicates Z: 8 3.837 1.385 0.424 0.327 0.857 0.286 CB 1.037 7 residues pruned to eliminate duplicates Z: 7 7.985 1.525 0.784 0.802 0.833 0.500 CB 1.105 Z: 6 3.836 1.675 -0.059 0.790 0.800 0.600 CB 1.055 6 residues pruned to eliminate duplicates Z: 8 5.259 1.548 0.369 0.730 0.714 0.429 CB 1.068 8 residues pruned to eliminate duplicates Z: 8 7.153 1.505 0.451 0.743 1.000 0.286 CB 0.996 8 residues pruned to eliminate duplicates Z: 6 11.205 1.900 0.651 0.537 1.000 0.600 CB 1.541 7 residues pruned to eliminate duplicates Z: 6 6.501 1.851 0.551 0.496 0.800 0.800 CB 1.271 5 residues pruned to eliminate duplicates Z: 7 7.282 1.752 0.485 0.574 0.833 0.667 CB 1.277 7 residues pruned to eliminate duplicates Z: 7 5.381 1.654 0.587 0.573 0.833 0.667 N 0.936 8 residues pruned to eliminate duplicates Z: 6 2.411 1.784 -0.221 0.282 1.000 0.600 CB 0.992 Z: 7 3.468 1.722 0.168 0.490 1.000 0.667 CB 0.711 6 residues pruned to eliminate duplicates Z: 10 17.179 2.145 0.339 0.880 1.000 0.889 CB 1.444 10 residues pruned to eliminate duplicates Z: 9 15.204 2.165 0.202 0.840 1.000 0.625 CB 1.542 9 residues pruned to eliminate duplicates Z: 12 7.744 1.968 -0.127 0.549 0.909 0.545 CB 1.424 12 residues pruned to eliminate duplicates Z: 8 10.499 2.079 0.207 0.720 0.857 0.714 CB 1.512 8 residues pruned to eliminate duplicates Z: 10 15.928 2.185 0.203 0.840 1.000 0.889 CB 1.507 10 residues pruned to eliminate duplicates Z: 10 15.431 2.143 0.133 0.898 1.000 0.778 CB 1.514 10 residues pruned to eliminate duplicates Z: 9 11.637 2.113 0.135 0.722 0.875 0.250 O 1.604 9 residues pruned to eliminate duplicates Z: 10 15.429 2.168 0.265 0.873 1.000 0.889 CB 1.366 10 residues pruned to eliminate duplicates Z: 21 7.155 1.861 0.467 0.276 0.600 0.250 CB 1.259 6 residues pruned to eliminate duplicates Z: 10 17.640 2.007 0.550 0.784 0.889 0.667 O 1.655 12 residues pruned to eliminate duplicates Z: 13 21.949 1.952 0.816 0.840 0.917 0.750 CB 1.455 13 residues pruned to eliminate duplicates Z: 12 18.853 2.122 0.767 0.625 0.818 0.455 CB 1.647 12 residues pruned to eliminate duplicates Z: 11 25.070 2.189 0.904 0.672 0.900 0.400 CB 1.804 10 residues pruned to eliminate duplicates Z: 11 22.707 2.175 0.909 0.740 0.800 0.700 CB 1.743 11 residues pruned to eliminate duplicates Z: 11 19.490 2.051 1.020 0.718 0.800 0.600 N 1.526 11 residues pruned to eliminate duplicates Z: 12 20.449 2.146 0.816 0.675 0.818 0.636 CB 1.646 12 residues pruned to eliminate duplicates Z: 11 26.958 2.193 0.999 0.753 0.900 0.700 N 1.725 11 residues pruned to eliminate duplicates Z: 11 25.697 2.131 0.986 0.775 0.900 0.600 N 1.674 11 residues pruned to eliminate duplicates Z: 7 10.336 1.914 0.573 0.519 0.833 0.500 CB 1.650 6 residues pruned to eliminate duplicates Z: 6 11.343 1.797 0.522 0.769 1.000 0.800 CB 1.461 7 residues pruned to eliminate duplicates Z: 8 11.613 1.944 0.329 0.662 1.000 0.571 CB 1.462 5 residues pruned to eliminate duplicates Z: 7 7.139 2.050 0.273 0.684 0.833 0.333 CB 1.131 7 residues pruned to eliminate duplicates Z: 8 12.034 1.959 0.459 0.627 1.000 0.714 CB 1.412 8 residues pruned to eliminate duplicates Z: 9 8.634 1.776 0.386 0.632 0.875 0.625 CB 1.252 17 residues pruned to eliminate duplicates Z: 10 4.735 1.853 0.443 0.414 0.667 0.222 CB 0.969 10 residues pruned to eliminate duplicates Z: 10 9.683 1.905 0.592 0.562 0.778 0.333 CB 1.288 10 residues pruned to eliminate duplicates Z: 7 4.667 1.682 0.191 0.829 1.000 0.833 O 0.715 7 residues pruned to eliminate duplicates Z: 11 7.695 1.728 0.345 0.445 1.000 0.700 N 1.108 11 residues pruned to eliminate duplicates Z: 8 6.046 1.741 0.177 0.551 0.857 0.571 CB 1.238 8 residues pruned to eliminate duplicates Z: 8 5.671 1.703 0.452 0.355 0.857 0.571 CB 1.184 8 residues pruned to eliminate duplicates Z: 9 11.196 1.783 0.659 0.520 1.000 0.500 N 1.311 9 residues pruned to eliminate duplicates Z: 6 2.273 1.872 0.241 0.214 0.600 0.400 N 1.021 6 residues pruned to eliminate duplicates Z: 13 12.927 1.758 0.799 0.647 0.833 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 11 10.241 1.868 0.442 0.790 0.900 0.800 CB 1.035 12 residues pruned to eliminate duplicates Z: 12 17.425 1.876 0.724 0.792 0.909 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 10 8.962 1.808 0.447 0.725 0.889 0.556 CB 1.048 10 residues pruned to eliminate duplicates Z: 11 9.133 1.788 0.569 0.740 0.800 0.400 CB 1.038 11 residues pruned to eliminate duplicates Z: 10 9.291 1.835 0.278 0.489 0.889 0.778 N 1.502 7 residues pruned to eliminate duplicates Z: 6 8.515 1.844 0.434 0.748 0.800 0.800 O 1.442 6 residues pruned to eliminate duplicates Z: 11 9.171 1.841 0.541 0.515 0.800 0.600 N 1.259 11 residues pruned to eliminate duplicates Z: 8 8.352 1.736 0.304 0.715 0.857 0.286 O 1.339 8 residues pruned to eliminate duplicates Z: 7 6.258 2.071 0.695 0.229 0.667 0.333 N 1.497 Z: 8 6.170 1.899 0.269 0.618 1.000 0.714 CB 0.865 7 residues pruned to eliminate duplicates Z: 8 6.330 1.586 0.087 0.873 1.000 1.000 CB 1.011 Z: 8 7.057 1.555 0.153 0.817 1.000 0.714 O 1.130 Z: 8 5.908 1.547 0.027 0.809 1.000 0.714 O 1.074 8 residues pruned to eliminate duplicates Z: 6 3.689 1.527 0.468 0.340 1.000 0.800 CB 0.876 6 residues pruned to eliminate duplicates Z: 6 2.835 1.500 0.285 0.351 0.800 0.600 N 0.967 6 residues pruned to eliminate duplicates Z: 12 6.485 1.650 0.626 0.434 0.727 0.545 CB 1.073 17 residues pruned to eliminate duplicates Z: 7 4.135 1.427 0.558 0.468 0.833 0.333 N 0.941 Z: 12 22.578 2.000 0.683 0.847 0.909 0.636 CB 1.652 13 residues pruned to eliminate duplicates Z: 9 5.875 1.867 0.181 0.701 0.750 0.500 O 1.045 9 residues pruned to eliminate duplicates Z: 7 9.658 1.863 0.352 0.685 0.833 0.500 O 1.586 8 residues pruned to eliminate duplicates Z: 13 19.060 1.935 0.654 0.709 0.917 0.583 O 1.551 13 residues pruned to eliminate duplicates Z: 12 13.991 2.073 0.247 0.654 0.818 0.636 O 1.727 12 residues pruned to eliminate duplicates Z: 11 13.962 2.051 0.250 0.650 1.000 0.600 CB 1.498 11 residues pruned to eliminate duplicates Z: 12 19.886 2.060 0.689 0.699 0.909 0.636 N 1.581 12 residues pruned to eliminate duplicates Z: 12 13.931 1.955 0.475 0.763 0.818 0.455 O 1.409 12 residues pruned to eliminate duplicates Z: 14 14.017 2.046 0.448 0.527 0.846 0.615 N 1.511 13 residues pruned to eliminate duplicates Z: 11 12.904 1.993 0.522 0.607 0.800 0.800 CB 1.519 11 residues pruned to eliminate duplicates Z: 13 10.850 2.026 0.650 0.504 0.667 0.500 CB 1.399 13 residues pruned to eliminate duplicates Z: 8 13.667 2.051 0.600 0.510 1.000 0.571 N 1.559 8 residues pruned to eliminate duplicates Z: 11 4.135 1.197 0.716 0.643 0.900 0.500 N 0.618 Z: 11 6.387 1.705 0.423 0.664 0.700 0.600 CB 1.021 8 residues pruned to eliminate duplicates Z: 8 3.928 1.681 0.359 0.570 0.571 0.286 O 1.063 8 residues pruned to eliminate duplicates Z: 15 7.262 1.850 0.075 0.332 0.857 0.500 CB 1.369 14 residues pruned to eliminate duplicates Z: 8 6.902 1.644 0.223 0.837 0.857 0.429 CB 1.132 17 residues pruned to eliminate duplicates Z: 7 3.787 1.608 0.553 0.665 0.500 0.333 CB 1.063 7 residues pruned to eliminate duplicates Z: 10 4.262 1.706 0.294 0.422 0.556 0.444 O 1.257 10 residues pruned to eliminate duplicates Z: 11 8.018 1.896 0.357 0.493 0.800 0.600 N 1.240 11 residues pruned to eliminate duplicates Z: 13 7.870 1.858 0.038 0.560 0.833 0.333 CB 1.334 11 residues pruned to eliminate duplicates 6 1.472 1.196 0.196 0.397 0.800 0.600 CB 0.641 ? 234 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 14 D: 6 E: 8 F: 8 G: 8 H: 8 I: 10 J: 9 K: 7 L: 14 M: 7 N: 10 O: 7 P: 11 Q: 9 R: 10 S: 11 T: 13 U: 24 V: 9 W: 12 X: 7 CC for partial structure against native data = 14.47 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.429, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.542, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2524 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 604 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.571 2.021 0.543 0.855 0.833 0.667 CB 1.110 B: 10 26.498 2.150 0.857 0.803 1.000 0.667 CB 1.697 C: 8 15.327 2.359 0.444 0.903 1.000 1.000 CB 1.213 7 residues pruned to eliminate duplicates D: 6 3.267 1.816 0.327 0.299 0.600 0.400 CB 1.264 E: 8 4.807 1.651 1.095 0.308 0.571 0.429 CB 1.138 F: 7 8.038 1.915 0.413 0.460 0.833 0.667 CB 1.516 G: 6 4.355 2.061 0.306 0.479 0.800 0.400 CB 0.924 H: 10 25.596 2.198 0.622 0.888 1.000 0.778 CB 1.724 11 residues pruned to eliminate duplicates I: 11 7.815 1.863 0.147 0.610 0.800 0.400 O 1.302 J: 9 12.973 2.182 0.755 0.844 1.000 0.625 CB 0.891 9 residues pruned to eliminate duplicates K: 9 4.520 2.038 -0.092 0.855 0.875 0.875 CB 0.729 L: 8 11.142 1.827 0.378 0.884 1.000 0.857 CB 1.208 M: 6 3.477 2.016 0.022 0.297 0.600 0.400 N 1.579 N: 12 6.586 1.953 -0.003 0.393 0.909 0.636 CB 1.256 O: 9 4.814 1.610 0.730 0.390 0.625 0.375 N 1.098 P: 7 5.021 2.210 -0.057 0.399 0.667 0.667 CB 1.642 Q: 10 11.980 1.864 0.753 0.824 0.889 0.556 CB 1.039 R: 6 5.599 1.724 0.113 0.479 1.000 0.600 CB 1.333 S: 8 10.737 1.997 0.505 0.552 0.857 0.571 CB 1.498 T: 7 3.811 1.681 0.449 0.247 0.667 0.500 CB 1.282 U: 10 15.151 2.105 0.106 0.843 1.000 0.778 CB 1.615 V: 6 5.413 2.083 -0.015 0.726 0.800 0.600 CB 1.203 W: 6 6.647 1.794 0.854 0.610 0.600 0.600 O 1.342 X: 14 4.227 1.885 -0.195 0.345 0.692 0.385 CB 1.321 Y: 12 11.049 1.823 0.243 0.890 0.909 0.909 CB 1.164 11 residues pruned to eliminate duplicates Z: 7 5.723 1.518 0.845 0.318 0.833 0.500 CB 1.224 Z: 11 9.271 2.004 0.153 0.817 0.900 0.800 CB 1.071 9 residues pruned to eliminate duplicates Z: 6 10.179 2.024 0.375 0.768 0.800 0.800 CB 1.612 10 residues pruned to eliminate duplicates Z: 8 2.045 1.851 -0.046 0.290 0.714 0.571 CB 0.776 Z: 6 6.731 1.907 0.206 0.442 1.000 1.000 CB 1.389 Z: 7 6.142 1.417 1.032 0.647 0.833 0.667 N 0.911 Z: 14 4.793 1.884 0.201 0.296 0.538 0.308 CB 1.371 28 residues pruned to eliminate duplicates Z: 7 5.240 1.462 0.447 0.849 1.000 0.833 N 0.750 Z: 13 14.801 1.880 0.546 0.693 0.833 0.500 CB 1.479 8 residues pruned to eliminate duplicates Z: 7 3.727 1.461 0.696 0.309 0.833 0.333 CB 0.911 Z: 8 4.521 1.460 0.585 0.283 0.714 0.571 CB 1.320 Z: 8 3.894 1.508 0.185 0.439 0.857 0.286 N 1.023 Z: 6 6.990 1.679 0.167 0.734 1.000 0.600 N 1.293 Z: 8 5.029 1.647 0.272 0.438 0.857 0.714 N 1.129 Z: 9 20.608 2.125 0.733 0.821 0.875 0.500 N 1.711 Z: 7 2.227 1.982 -0.427 0.591 1.000 0.500 CB 0.734 Z: 6 3.119 1.411 0.379 0.546 1.000 0.600 O 0.685 Z: 11 7.915 1.784 0.107 0.720 0.900 0.800 CB 1.155 Z: 8 5.709 1.637 0.306 0.509 1.000 0.286 CB 1.000 Z: 12 7.490 1.726 0.303 0.807 0.818 0.727 CB 0.939 9 residues pruned to eliminate duplicates Z: 7 2.996 1.519 0.451 0.226 0.667 0.500 CB 1.146 Z: 10 6.389 1.767 0.626 0.284 0.667 0.444 N 1.418 Z: 6 7.340 1.666 0.904 0.461 0.800 0.600 O 1.346 Z: 7 5.015 1.645 0.520 0.589 0.667 0.500 CB 1.128 Z: 9 10.269 1.832 0.161 0.803 0.875 0.500 CB 1.497 7 residues pruned to eliminate duplicates Z: 6 4.395 1.806 0.658 0.388 0.600 0.400 N 1.232 6 residues pruned to eliminate duplicates Z: 10 3.225 1.574 0.267 0.214 0.667 0.333 N 1.132 Z: 8 5.093 1.603 0.368 0.803 0.714 0.714 CB 0.943 Z: 16 5.023 1.605 0.350 0.394 0.733 0.267 CB 0.913 Z: 7 4.316 1.801 0.345 0.878 1.000 1.000 CB 0.528 Z: 8 10.417 1.694 0.883 0.649 0.857 0.429 CB 1.253 Z: 14 6.608 1.818 0.539 0.352 0.769 0.538 CB 0.999 7 residues pruned to eliminate duplicates Z: 10 8.794 1.767 0.476 0.760 0.889 0.556 CB 1.004 10 residues pruned to eliminate duplicates Z: 9 5.225 1.667 0.631 0.267 0.750 0.500 N 1.181 Z: 6 9.314 1.694 0.428 0.773 1.000 0.400 N 1.352 Z: 6 4.989 1.842 0.307 0.765 0.800 0.800 O 0.916 Z: 7 4.616 1.447 0.608 0.395 0.833 0.167 O 1.085 Z: 10 11.725 2.140 0.013 0.879 1.000 0.778 CB 1.308 Z: 6 5.056 1.846 0.320 0.492 0.600 0.600 C 1.560 Z: 10 6.712 1.550 0.843 0.672 0.556 0.444 N 1.203 Z: 6 4.506 1.628 0.311 0.481 0.800 0.600 CB 1.203 Z: 7 7.335 1.702 0.325 0.548 0.833 0.500 O 1.521 Z: 6 2.756 1.963 0.555 0.287 0.600 0.400 CB 0.855 Z: 8 7.622 1.883 0.292 0.757 1.000 0.571 CB 0.942 8 residues pruned to eliminate duplicates Z: 6 2.016 1.515 0.117 0.295 0.600 0.400 CB 1.117 Z: 9 4.934 1.851 0.669 0.370 0.625 0.625 CB 1.038 5 residues pruned to eliminate duplicates Z: 7 3.148 1.681 0.190 0.327 0.667 0.333 O 1.166 Z: 10 8.293 1.962 0.296 0.373 0.778 0.333 CB 1.602 4 residues pruned to eliminate duplicates Z: 13 4.431 1.691 0.079 0.214 0.750 0.417 CB 1.309 Z: 12 6.209 1.631 0.517 0.351 0.909 0.636 CB 0.978 Z: 7 4.722 1.336 0.249 0.583 1.000 0.500 O 1.067 Z: 6 2.627 1.394 0.691 0.335 0.800 0.600 CB 0.746 Z: 11 7.512 1.938 0.161 0.404 0.900 0.600 CB 1.298 10 residues pruned to eliminate duplicates Z: 7 7.574 1.537 0.619 0.689 0.833 0.333 CB 1.253 Z: 6 5.555 1.759 0.444 0.414 0.800 0.600 CB 1.337 Z: 6 4.940 1.517 0.517 0.729 0.800 0.600 CB 0.976 Z: 7 2.686 1.222 0.686 0.704 0.500 0.500 CB 0.884 Z: 9 2.643 1.703 0.141 0.267 0.625 0.375 CB 1.004 Z: 8 5.232 1.741 0.358 0.591 0.714 0.143 CB 1.073 Z: 8 10.896 1.840 0.631 0.575 0.857 0.714 O 1.489 8 residues pruned to eliminate duplicates Z: 6 3.133 1.745 0.494 0.285 0.600 0.400 O 1.141 Z: 6 6.782 1.953 0.136 0.426 1.000 0.800 N 1.477 6 1.574 1.696 0.423 0.100 0.400 0.200 N 1.216 ? Z: 8 8.776 1.792 0.267 0.591 0.857 0.571 CB 1.562 6 residues pruned to eliminate duplicates Z: 7 4.793 2.027 0.037 0.303 0.833 0.833 CB 1.391 7 residues pruned to eliminate duplicates Z: 7 2.699 1.667 0.330 0.116 0.833 0.500 N 0.968 12 residues pruned to eliminate duplicates Z: 6 4.408 1.474 0.168 0.755 1.000 0.400 CB 0.912 Z: 9 5.006 1.904 0.373 0.278 0.625 0.500 CB 1.392 Z: 12 5.797 1.681 0.533 0.359 0.636 0.364 CB 1.241 Z: 9 5.203 1.756 0.546 0.727 1.000 0.625 CB 0.552 9 residues pruned to eliminate duplicates Z: 9 5.085 1.805 0.138 0.257 1.000 0.625 CB 1.157 5 residues pruned to eliminate duplicates Z: 6 4.142 1.475 0.185 0.698 1.000 0.600 CB 0.884 Z: 6 3.857 1.610 0.801 0.437 0.600 0.600 N 1.059 Z: 8 4.851 1.495 0.453 0.503 0.714 0.429 CB 1.178 Z: 11 6.916 1.854 0.854 0.288 0.600 0.300 O 1.346 Z: 7 13.838 2.103 0.850 0.662 0.833 0.500 CB 1.499 7 residues pruned to eliminate duplicates Z: 8 3.740 1.640 0.593 0.339 0.714 0.429 CB 0.902 10 1.746 1.284 0.451 0.088 0.556 0.222 O 0.956 ? Z: 11 4.563 1.479 0.681 0.376 0.800 0.300 CB 0.828 Z: 7 3.000 1.632 0.526 0.274 0.667 0.500 CB 0.952 Z: 7 3.494 1.500 0.302 0.368 0.833 0.500 N 1.010 6 residues pruned to eliminate duplicates Z: 7 3.337 1.587 0.368 0.436 0.667 0.500 CB 1.006 Z: 7 2.188 1.481 0.041 0.398 0.500 0.333 CB 1.290 Z: 7 6.541 1.971 0.186 0.560 0.667 0.333 O 1.616 Z: 6 4.024 1.661 0.201 0.513 1.000 0.800 CB 0.891 5 residues pruned to eliminate duplicates Z: 8 3.971 1.634 0.308 0.361 0.571 0.429 CB 1.427 Z: 6 2.250 1.387 0.645 0.458 0.800 0.400 O 0.576 Z: 9 7.474 1.814 0.661 0.793 0.750 0.750 CB 0.904 6 residues pruned to eliminate duplicates Z: 6 2.956 1.337 0.282 0.778 1.000 0.800 CB 0.604 Z: 7 2.357 1.756 0.585 0.198 0.333 0.333 CB 1.486 6 residues pruned to eliminate duplicates Z: 12 3.122 1.629 0.199 0.247 0.727 0.364 CB 0.886 11 residues pruned to eliminate duplicates Z: 7 2.323 1.396 0.488 0.459 0.667 0.500 CB 0.714 Z: 15 8.883 1.723 0.542 0.572 0.857 0.643 CB 0.973 Z: 6 2.445 1.529 0.300 0.413 0.800 0.400 CB 0.753 Z: 9 2.717 1.630 0.250 0.212 0.625 0.250 CB 1.060 Z: 10 2.746 1.308 0.650 0.198 0.778 0.444 CB 0.780 10 residues pruned to eliminate duplicates Z: 6 5.185 1.512 0.637 0.429 0.800 0.400 CB 1.261 Z: 7 13.598 1.831 0.497 0.787 1.000 0.667 N 1.573 7 residues pruned to eliminate duplicates Z: 7 2.729 1.383 0.327 0.297 0.833 0.500 N 0.914 Z: 6 6.434 1.576 0.851 0.486 0.800 0.800 O 1.250 Z: 6 2.053 1.478 0.551 0.327 0.600 0.400 CB 0.808 Z: 8 2.208 1.435 0.506 0.082 0.714 0.429 N 0.929 Z: 8 4.153 1.372 0.525 0.290 0.857 0.286 N 1.109 Z: 11 2.983 1.439 0.197 0.249 0.800 0.300 CB 0.914 8 residues pruned to eliminate duplicates Z: 13 11.391 1.833 0.877 0.515 0.750 0.500 CB 1.255 13 residues pruned to eliminate duplicates Z: 6 4.649 1.575 0.456 0.528 0.800 0.400 N 1.102 Z: 7 4.806 1.347 0.625 0.402 0.833 0.500 O 1.193 Z: 10 7.567 1.672 0.352 0.579 0.778 0.667 CB 1.329 Z: 6 5.107 1.728 0.170 0.840 1.000 1.000 CB 0.843 6 residues pruned to eliminate duplicates Z: 7 2.414 1.677 0.139 0.340 0.667 0.500 CB 0.920 Z: 7 3.119 1.570 -0.051 0.568 0.667 0.500 CB 1.199 Z: 6 9.029 1.781 0.301 0.824 1.000 1.000 O 1.316 Z: 9 7.398 1.739 0.618 0.500 0.875 0.750 CB 1.062 6 residues pruned to eliminate duplicates Z: 10 5.315 1.383 0.674 0.551 0.778 0.556 CB 0.936 Z: 6 4.236 1.681 0.611 0.426 0.800 0.400 CB 0.944 Z: 6 3.916 1.685 1.116 0.308 0.600 0.400 CB 1.013 Z: 6 4.796 1.631 0.684 0.504 0.600 0.600 CB 1.296 6 1.851 1.456 0.428 0.283 0.600 0.400 CB 0.847 ? Z: 9 4.933 1.613 0.417 0.459 0.750 0.250 CB 1.061 9 residues pruned to eliminate duplicates Z: 18 11.404 1.944 0.061 0.434 1.000 0.471 CB 1.437 Z: 7 3.985 1.391 0.307 0.485 1.000 0.500 N 0.908 Z: 7 2.573 1.761 0.680 0.201 0.833 0.333 CB 0.607 Z: 8 5.155 1.656 0.635 0.393 0.714 0.429 CB 1.127 Z: 6 2.640 1.307 0.258 0.288 1.000 0.600 CB 0.911 Z: 13 5.620 1.614 0.847 0.370 0.667 0.250 N 0.939 Z: 10 4.074 1.658 0.383 0.233 0.778 0.444 CB 1.038 Z: 19 7.370 1.799 0.251 0.343 0.833 0.389 CB 1.100 24 residues pruned to eliminate duplicates Z: 10 3.453 1.415 0.253 0.245 0.778 0.444 O 1.119 Z: 8 9.686 1.785 0.565 0.521 0.857 0.571 CB 1.498 Z: 6 4.013 1.550 0.166 0.766 1.000 0.400 CB 0.784 Z: 15 6.186 1.682 0.365 0.253 0.786 0.429 CB 1.217 Z: 6 3.898 1.477 0.631 0.709 0.800 0.600 N 0.748 Z: 7 3.577 1.643 0.409 0.488 0.833 0.500 CB 0.767 Z: 13 6.946 1.687 0.344 0.269 0.833 0.417 N 1.379 Z: 6 3.097 1.511 0.096 0.393 1.000 0.800 N 0.937 6 1.880 1.014 0.316 0.643 0.800 0.800 CA 0.689 ? Z: 8 5.982 1.429 0.544 0.823 0.857 0.714 O 0.904 Z: 7 2.171 1.703 -0.283 0.369 0.833 0.333 O 1.002 Z: 6 3.174 1.702 0.082 0.440 0.600 0.600 CB 1.367 Z: 6 2.914 1.640 0.082 0.298 0.800 0.600 O 1.150 5 residues pruned to eliminate duplicates Z: 8 6.260 1.739 0.339 0.608 0.857 0.286 CB 1.070 Using tripeptides from previous cycle as seeds Z: 7 9.136 1.603 0.309 0.783 1.000 0.500 O 1.386 Z: 8 6.771 1.541 0.211 0.778 0.857 0.286 CB 1.252 8 residues pruned to eliminate duplicates Z: 7 4.303 1.217 0.895 0.547 0.667 0.167 N 1.092 Z: 6 3.099 1.845 -0.157 0.430 0.800 0.600 O 1.199 Z: 7 3.753 1.757 -0.022 0.287 0.833 0.333 O 1.359 6 residues pruned to eliminate duplicates Z: 6 4.590 1.845 0.087 0.279 1.000 0.200 O 1.314 6 residues pruned to eliminate duplicates Z: 20 5.994 1.770 0.083 0.314 0.684 0.263 CB 1.288 23 residues pruned to eliminate duplicates Z: 6 5.003 1.481 0.486 0.483 1.000 0.600 CB 1.034 Z: 7 5.413 1.751 0.135 0.669 0.667 0.333 CB 1.427 5 residues pruned to eliminate duplicates Z: 8 5.857 1.569 0.515 0.705 0.714 0.286 CB 1.082 7 residues pruned to eliminate duplicates Z: 7 4.414 1.639 0.231 0.679 0.833 0.167 CB 0.909 7 residues pruned to eliminate duplicates Z: 8 3.781 1.572 0.352 0.656 1.000 0.429 CB 0.581 9 residues pruned to eliminate duplicates Z: 7 7.097 1.784 0.679 0.569 0.833 0.333 CB 1.086 7 residues pruned to eliminate duplicates Z: 10 4.977 1.495 0.328 0.631 0.889 0.444 CB 0.831 9 residues pruned to eliminate duplicates Z: 6 3.873 1.778 0.520 0.357 0.600 0.400 CB 1.246 5 residues pruned to eliminate duplicates Z: 6 10.857 1.822 1.325 0.461 0.800 0.800 N 1.490 Z: 7 8.740 1.578 0.419 0.654 1.000 0.667 N 1.380 4 residues pruned to eliminate duplicates Z: 8 4.427 1.299 0.649 0.471 0.714 0.429 N 1.126 8 residues pruned to eliminate duplicates Z: 12 5.436 1.487 0.339 0.367 0.818 0.364 N 1.160 12 residues pruned to eliminate duplicates Z: 11 8.024 1.527 0.581 0.307 1.000 0.600 CB 1.303 10 residues pruned to eliminate duplicates Z: 7 3.915 1.774 0.315 0.250 0.667 0.500 N 1.371 7 residues pruned to eliminate duplicates Z: 9 7.949 2.073 0.134 0.385 0.875 0.750 CB 1.544 11 residues pruned to eliminate duplicates Z: 8 9.091 1.489 0.761 0.747 1.000 0.571 CB 1.051 Z: 7 10.350 1.876 0.550 0.696 0.833 0.667 CB 1.457 7 residues pruned to eliminate duplicates Z: 10 9.125 1.841 0.353 0.538 0.889 0.444 N 1.324 10 residues pruned to eliminate duplicates Z: 9 9.594 1.604 0.544 0.701 1.000 0.625 CB 1.141 11 residues pruned to eliminate duplicates Z: 7 8.167 1.814 0.168 0.799 1.000 1.000 CB 1.211 7 residues pruned to eliminate duplicates Z: 9 9.489 1.779 0.474 0.607 0.875 0.500 CB 1.321 10 residues pruned to eliminate duplicates Z: 8 10.263 1.740 0.542 0.681 0.857 0.429 CB 1.428 8 residues pruned to eliminate duplicates Z: 6 13.537 1.991 0.644 0.865 1.000 0.600 N 1.356 6 residues pruned to eliminate duplicates Z: 7 13.204 1.847 0.621 0.901 1.000 1.000 N 1.285 8 residues pruned to eliminate duplicates Z: 7 11.396 1.852 0.653 0.860 0.833 0.500 CB 1.340 7 residues pruned to eliminate duplicates Z: 9 10.796 1.630 0.395 0.858 1.000 0.625 CB 1.236 8 residues pruned to eliminate duplicates Z: 8 6.489 1.712 0.445 0.842 0.857 0.857 CB 0.862 8 residues pruned to eliminate duplicates Z: 10 9.186 1.815 0.256 0.746 0.889 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 7 4.522 2.004 0.191 0.552 0.833 0.833 CB 0.883 7 residues pruned to eliminate duplicates Z: 7 7.678 2.010 0.305 0.808 1.000 1.000 CB 0.914 17 residues pruned to eliminate duplicates Z: 17 9.425 1.910 0.308 0.531 0.750 0.438 CB 1.219 15 residues pruned to eliminate duplicates Z: 12 14.422 1.914 0.407 0.813 1.000 0.727 CB 1.230 22 residues pruned to eliminate duplicates Z: 13 13.751 1.731 0.480 0.893 1.000 0.667 CB 1.113 13 residues pruned to eliminate duplicates Z: 18 8.088 1.831 0.348 0.547 0.765 0.294 CB 0.993 18 residues pruned to eliminate duplicates Z: 7 7.482 2.062 0.298 0.795 0.833 0.667 CB 1.058 7 residues pruned to eliminate duplicates Z: 10 5.720 2.029 0.190 0.537 0.667 0.444 CB 1.142 10 residues pruned to eliminate duplicates Z: 10 7.939 1.954 0.544 0.544 0.778 0.556 CB 1.080 9 residues pruned to eliminate duplicates Z: 9 7.663 1.846 0.252 0.526 0.875 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 7 13.434 1.797 0.698 0.791 1.000 0.500 CB 1.392 6 residues pruned to eliminate duplicates Z: 8 5.419 1.623 0.165 0.652 0.857 0.286 CB 1.097 8 residues pruned to eliminate duplicates Z: 8 10.264 1.686 0.522 0.778 1.000 0.286 CB 1.183 8 residues pruned to eliminate duplicates Z: 8 8.728 1.703 0.791 0.686 0.857 0.571 CB 1.064 8 residues pruned to eliminate duplicates Z: 7 6.049 1.653 0.363 0.595 0.833 0.500 N 1.202 7 residues pruned to eliminate duplicates Z: 9 11.160 2.270 -0.054 0.723 0.875 0.750 CB 1.718 19 residues pruned to eliminate duplicates Z: 10 12.330 1.978 0.290 0.746 0.889 0.556 CB 1.454 10 residues pruned to eliminate duplicates Z: 11 14.004 2.086 0.129 0.724 1.000 0.700 CB 1.536 12 residues pruned to eliminate duplicates Z: 10 17.299 2.201 0.212 0.894 1.000 0.778 CB 1.550 10 residues pruned to eliminate duplicates Z: 10 11.581 2.115 0.300 0.781 0.889 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 10.735 1.970 -0.022 0.840 1.000 0.800 CB 1.315 11 residues pruned to eliminate duplicates Z: 10 9.920 1.829 0.296 0.804 0.889 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 7 13.720 2.085 0.328 0.838 1.000 0.833 CB 1.511 7 residues pruned to eliminate duplicates Z: 6 2.441 1.654 0.693 0.217 0.600 0.200 N 0.906 Z: 11 18.529 2.110 0.538 0.800 1.000 0.800 CB 1.389 27 residues pruned to eliminate duplicates Z: 12 24.670 2.026 0.775 0.860 1.000 0.909 CB 1.521 24 residues pruned to eliminate duplicates Z: 10 21.624 2.154 0.399 0.844 1.000 0.667 CB 1.780 10 residues pruned to eliminate duplicates Z: 14 16.097 1.996 0.756 0.613 0.769 0.692 CB 1.488 14 residues pruned to eliminate duplicates Z: 11 20.720 2.181 0.746 0.785 0.900 0.800 CB 1.488 11 residues pruned to eliminate duplicates Z: 17 11.120 2.063 0.481 0.496 0.688 0.500 CB 1.328 17 residues pruned to eliminate duplicates Z: 12 21.354 2.107 0.834 0.675 0.909 0.636 CB 1.560 12 residues pruned to eliminate duplicates Z: 20 13.319 1.876 0.479 0.460 0.895 0.526 CB 1.282 20 residues pruned to eliminate duplicates Z: 12 19.887 2.152 1.149 0.679 0.727 0.455 CB 1.512 12 residues pruned to eliminate duplicates Z: 8 11.716 2.046 0.221 0.706 0.857 0.571 CB 1.715 12 residues pruned to eliminate duplicates Z: 8 9.513 2.101 0.355 0.620 0.857 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 10 9.749 1.907 0.451 0.538 0.778 0.556 CB 1.455 8 residues pruned to eliminate duplicates Z: 9 10.489 2.000 0.412 0.626 0.875 0.625 CB 1.333 9 residues pruned to eliminate duplicates Z: 9 11.577 2.079 0.508 0.710 0.750 0.625 CB 1.438 10 residues pruned to eliminate duplicates Z: 8 11.113 2.005 0.267 0.656 0.857 0.429 CB 1.669 8 residues pruned to eliminate duplicates Z: 11 9.433 1.833 0.505 0.543 0.800 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 9 10.719 1.903 0.549 0.468 1.000 0.500 CB 1.329 Z: 10 14.685 1.764 0.570 0.763 1.000 0.556 N 1.399 9 residues pruned to eliminate duplicates Z: 7 10.502 1.996 0.307 0.724 0.833 0.500 O 1.611 7 residues pruned to eliminate duplicates Z: 15 12.292 1.770 0.614 0.367 0.929 0.571 CB 1.428 15 residues pruned to eliminate duplicates Z: 7 13.010 2.071 0.599 0.722 0.833 0.667 CB 1.575 7 residues pruned to eliminate duplicates Z: 7 12.525 2.017 0.389 0.724 0.833 0.667 CB 1.789 7 residues pruned to eliminate duplicates Z: 7 11.741 1.894 0.612 0.726 0.833 0.500 CB 1.536 7 residues pruned to eliminate duplicates Z: 12 11.948 1.829 0.518 0.425 0.909 0.545 N 1.544 19 residues pruned to eliminate duplicates Z: 8 5.757 1.583 0.533 0.660 0.714 0.429 CB 1.083 Z: 7 4.164 1.582 0.129 0.739 0.833 0.667 N 0.923 7 residues pruned to eliminate duplicates Z: 9 5.620 1.635 0.446 0.306 0.875 0.750 N 1.192 16 residues pruned to eliminate duplicates Z: 11 6.819 1.439 0.592 0.623 0.800 0.500 O 1.048 10 residues pruned to eliminate duplicates Z: 6 6.926 1.564 0.255 0.813 1.000 0.800 CA 1.202 7 residues pruned to eliminate duplicates Z: 7 12.028 2.132 0.856 0.563 0.667 0.333 CB 1.751 9 residues pruned to eliminate duplicates Z: 11 16.570 2.092 0.510 0.775 0.800 0.400 N 1.627 16 residues pruned to eliminate duplicates Z: 12 20.580 1.919 0.616 0.899 1.000 0.727 N 1.430 20 residues pruned to eliminate duplicates Z: 8 10.861 1.909 0.397 0.688 0.857 0.571 N 1.512 14 residues pruned to eliminate duplicates Z: 11 17.439 1.978 0.363 0.879 1.000 0.800 CB 1.483 11 residues pruned to eliminate duplicates Z: 14 19.599 2.109 0.294 0.753 1.000 0.615 CB 1.589 13 residues pruned to eliminate duplicates Z: 9 21.567 2.155 0.522 0.889 1.000 0.625 N 1.673 9 residues pruned to eliminate duplicates Z: 12 8.963 2.063 0.287 0.645 0.727 0.455 N 1.223 12 residues pruned to eliminate duplicates Z: 12 11.524 1.974 0.731 0.420 0.818 0.455 N 1.351 12 residues pruned to eliminate duplicates Z: 6 6.217 1.833 0.577 0.486 0.800 0.800 N 1.219 6 residues pruned to eliminate duplicates Z: 10 9.252 2.078 0.676 0.293 0.778 0.333 N 1.435 10 residues pruned to eliminate duplicates Z: 9 4.119 1.994 0.189 0.092 0.750 0.500 N 1.383 7 residues pruned to eliminate duplicates Z: 10 8.383 1.494 0.387 0.613 1.000 0.778 N 1.212 10 residues pruned to eliminate duplicates Z: 15 6.018 1.849 0.278 0.135 0.857 0.500 CB 1.251 22 residues pruned to eliminate duplicates Z: 10 6.673 1.857 0.332 0.440 0.667 0.444 CB 1.435 8 residues pruned to eliminate duplicates Z: 6 7.156 1.948 0.594 0.434 1.000 0.200 CB 1.104 6 residues pruned to eliminate duplicates Z: 15 7.378 1.895 0.135 0.301 0.857 0.357 CB 1.335 25 residues pruned to eliminate duplicates Z: 18 9.820 1.917 0.194 0.539 0.765 0.471 CB 1.309 17 residues pruned to eliminate duplicates Z: 6 4.307 1.854 0.209 0.724 0.600 0.000 CB 1.171 6 residues pruned to eliminate duplicates Z: 11 2.835 1.845 0.460 0.146 0.500 0.400 N 1.030 11 residues pruned to eliminate duplicates Z: 14 7.059 1.853 0.110 0.378 0.846 0.308 N 1.282 14 residues pruned to eliminate duplicates Z: 10 7.955 1.823 0.389 0.486 0.778 0.333 N 1.366 10 residues pruned to eliminate duplicates Z: 9 4.713 1.569 0.274 0.438 0.875 0.125 CB 1.016 7 residues pruned to eliminate duplicates Z: 10 14.175 1.896 0.456 0.726 0.889 0.667 O 1.571 Z: 8 12.623 1.841 0.535 0.805 0.857 0.571 CB 1.509 7 residues pruned to eliminate duplicates Z: 7 13.290 1.924 0.370 0.835 1.000 0.833 CB 1.541 7 residues pruned to eliminate duplicates Z: 11 11.636 1.941 0.623 0.592 1.000 0.600 CB 1.070 11 residues pruned to eliminate duplicates Z: 12 15.813 1.972 0.549 0.693 0.909 0.364 CB 1.439 11 residues pruned to eliminate duplicates Z: 12 15.911 1.925 0.702 0.739 0.909 0.636 CB 1.300 12 residues pruned to eliminate duplicates Z: 12 15.867 1.849 0.592 0.729 0.909 0.545 CB 1.455 12 residues pruned to eliminate duplicates Z: 14 13.664 1.826 0.817 0.653 0.846 0.692 CB 1.170 13 residues pruned to eliminate duplicates Z: 12 12.164 1.778 0.462 0.813 0.909 0.727 CB 1.182 13 residues pruned to eliminate duplicates Z: 13 10.136 1.780 0.410 0.749 0.750 0.583 CB 1.245 13 residues pruned to eliminate duplicates Z: 12 5.462 1.915 0.534 0.158 0.545 0.273 N 1.561 12 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 8 D: 6 E: 7 F: 7 G: 10 H: 6 I: 12 J: 11 K: 12 L: 8 M: 21 N: 7 O: 16 P: 9 Q: 12 R: 9 S: 14 T: 26 U: 12 V: 9 W: 9 CC for partial structure against native data = 14.65 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 11 used as input for final density modification = 0.300, Contrast = 0.418, Connect. = 0.573 for dens.mod. cycle 1 = 0.323, Contrast = 0.482, Connect. = 0.598 for dens.mod. cycle 2 = 0.326, Contrast = 0.569, Connect. = 0.648 for dens.mod. cycle 3 = 0.325, Contrast = 0.569, Connect. = 0.654 for dens.mod. cycle 4 = 0.326, Contrast = 0.579, Connect. = 0.663 for dens.mod. cycle 5 = 0.325, Contrast = 0.579, Connect. = 0.668 for dens.mod. cycle 6 = 0.326, Contrast = 0.582, Connect. = 0.671 for dens.mod. cycle 7 = 0.326, Contrast = 0.582, Connect. = 0.674 for dens.mod. cycle 8 = 0.326, Contrast = 0.584, Connect. = 0.677 for dens.mod. cycle 9 = 0.325, Contrast = 0.583, Connect. = 0.678 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.67 - 5.26 - 4.56 - 4.13 - 3.83 - 3.59 - 3.41 - 3.25 - 3.12 - 3.01 0.636 0.665 0.725 0.783 0.778 0.759 0.736 0.708 0.580 0.519 0.765 0.824 0.896 0.942 0.940 0.932 0.922 0.899 0.787 0.730 N 2169 2168 2204 2161 2148 2225 2096 2194 2178 2114 Estimated mean FOM = 0.689 Pseudo-free CC = 66.23 % Best trace (cycle 11 with CC 17.59%) was saved as ./1vqr-3.0-parrot-hancs/1vqr-3.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 15.7 - FFTs and peak-searches 43.2 - Sphere of influence 1.5 - Rest of density modification 0.0 - Alpha-helix search 3906.7 - Tripeptide search 11315.6 - Chain tracing 0.0 - NCS analysis 67.7 - B-value refinement for trace 1.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 19:21:49 Total time: 15352.59 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 257.93 Used memory is bytes: 20014440