null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:46:41 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: ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.ins Phases from ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.phi Native data from ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.hkl Listing output to ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.lst Phases output to ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.phs Poly-Ala trace output to ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 48747 Reflections read from file ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.phi 48747 Reflections read from file ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.hkl 48747 Unique data, highest resolution = 2.690 Angstroms Anisotropic scaling: intensities multiplied by -0.000049h^2 -0.000421k^2 +0.000222l^2 +0.000000kl -0.000765hl +0.000000hk 1281 Reflections with d > 2.890 and 0 in range 2.890 > d > 2.690 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 76 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|> = 0.698 = 0.291, Contrast = 0.257, Connect. = 0.651 for dens.mod. cycle 1 = 0.294, Contrast = 0.321, Connect. = 0.648 for dens.mod. cycle 2 = 0.296, Contrast = 0.391, Connect. = 0.687 for dens.mod. cycle 3 = 0.299, Contrast = 0.430, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.455, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.478, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.497, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.512, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.530, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4098 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 1110 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.596 1.642 0.846 0.850 0.833 0.667 CB 1.149 B: 8 8.945 1.849 0.335 0.681 1.000 0.571 CB 1.160 C: 6 2.091 1.469 0.091 0.299 0.800 0.400 CB 0.912 D: 17 5.415 1.578 0.373 0.343 0.750 0.438 CB 0.988 7 1.718 1.227 0.321 0.312 1.000 0.500 CB 0.533 ? E: 8 2.997 1.520 0.242 0.235 0.714 0.286 CB 1.143 F: 13 6.557 1.503 0.576 0.387 0.750 0.500 CB 1.201 G: 7 6.715 1.618 0.154 0.717 1.000 0.833 CB 1.206 H: 7 4.790 1.752 0.113 0.609 0.833 0.500 CB 1.084 7 residues pruned to eliminate duplicates I: 10 4.127 1.393 0.516 0.347 0.778 0.556 CB 0.989 J: 9 5.390 1.603 0.359 0.462 0.875 0.500 CB 1.039 K: 12 7.794 1.604 0.414 0.413 0.818 0.364 CB 1.386 L: 8 4.432 1.454 0.566 0.607 0.714 0.429 CB 0.931 M: 11 6.240 1.599 0.283 0.379 0.900 0.500 N 1.215 6 residues pruned to eliminate duplicates N: 10 5.792 1.406 0.668 0.432 0.889 0.222 CB 0.994 O: 7 3.067 1.416 0.963 0.402 0.667 0.500 CB 0.750 P: 9 4.847 1.386 0.791 0.493 0.750 0.625 N 0.927 Q: 8 6.083 1.694 0.321 0.273 0.857 0.286 CB 1.550 R: 8 2.416 1.264 0.314 0.417 0.857 0.429 CB 0.700 S: 12 4.565 1.387 0.681 0.289 0.727 0.455 CB 1.028 6 1.261 1.368 0.215 0.270 0.400 0.200 N 1.102 ? T: 8 3.545 1.228 0.711 0.517 0.857 0.857 N 0.732 U: 7 7.598 1.492 0.816 0.810 0.833 0.833 O 1.048 V: 7 3.500 1.616 0.342 0.351 0.667 0.500 CB 1.161 W: 8 5.847 1.372 0.443 0.721 0.857 0.571 CB 1.067 X: 11 3.234 1.587 0.492 0.312 0.700 0.400 CB 0.760 Y: 6 3.771 1.459 0.769 0.432 0.800 0.400 CA 0.877 Z: 8 4.142 1.494 0.219 0.767 0.857 0.714 CB 0.792 Z: 6 5.480 1.434 0.774 0.731 0.800 0.800 CB 0.978 Z: 8 7.341 1.380 0.926 0.745 0.857 0.714 O 0.978 Z: 7 9.680 1.521 0.794 0.701 1.000 0.667 CB 1.206 Z: 6 5.998 1.673 0.493 0.517 0.800 0.400 CB 1.319 Z: 10 4.581 1.473 0.328 0.316 0.889 0.444 CB 1.077 Z: 6 4.344 1.575 0.426 0.537 0.600 0.400 CB 1.390 Z: 7 2.528 1.404 0.491 0.284 0.500 0.167 C 1.258 Z: 6 5.356 1.062 1.091 0.628 1.000 0.600 N 0.957 Z: 8 7.242 1.624 0.223 0.750 0.857 0.571 CB 1.286 6 residues pruned to eliminate duplicates Z: 9 3.192 1.429 0.254 0.431 0.750 0.500 CB 0.902 Z: 7 4.096 1.350 0.299 0.615 1.000 0.500 N 0.855 Z: 6 2.409 1.475 0.246 0.451 0.600 0.400 CB 1.028 Z: 12 10.246 1.482 1.038 0.692 0.818 0.636 CB 1.049 Z: 6 2.520 1.559 0.097 0.314 0.800 0.400 N 1.011 6 residues pruned to eliminate duplicates Z: 6 10.867 1.630 1.200 0.882 1.000 0.800 CB 0.981 Z: 8 2.783 1.448 0.758 0.250 0.571 0.429 CB 0.964 Z: 10 6.337 1.415 0.939 0.397 0.778 0.222 N 1.103 Z: 9 3.695 1.416 0.324 0.574 0.875 0.625 CB 0.741 Z: 6 3.165 1.208 0.148 0.654 1.000 0.600 CB 0.884 Z: 6 4.803 1.258 0.545 0.711 1.000 0.800 CB 0.913 Z: 7 5.225 1.436 0.311 0.395 1.000 0.667 N 1.266 Z: 8 6.605 1.597 0.116 0.673 1.000 0.714 N 1.195 Z: 6 5.247 1.626 0.262 0.605 0.800 0.600 CB 1.293 Z: 8 3.092 1.525 0.353 0.453 0.571 0.429 CB 1.040 Z: 6 3.353 1.473 0.750 0.829 1.000 0.800 CB 0.438 Z: 9 3.819 1.568 0.315 0.303 0.750 0.375 CB 1.087 Z: 10 4.600 1.401 0.203 0.573 0.889 0.556 CB 0.954 9 residues pruned to eliminate duplicates Z: 7 2.944 1.444 0.231 0.369 0.667 0.500 CB 1.167 Z: 9 2.176 1.526 0.424 0.240 0.625 0.250 CB 0.766 Z: 8 5.517 1.495 0.172 0.555 1.000 0.571 CB 1.128 Z: 7 5.925 1.398 0.283 0.621 1.000 0.500 O 1.204 6 1.720 1.419 0.234 0.185 0.800 0.600 O 0.802 ? Z: 7 5.517 1.543 0.228 0.612 0.833 0.667 CB 1.283 Z: 7 3.308 1.304 0.560 0.341 0.667 0.333 N 1.184 6 1.872 1.413 0.344 0.327 0.800 0.400 N 0.666 ? Z: 8 5.141 1.492 0.479 0.403 1.000 0.857 CB 0.976 5 residues pruned to eliminate duplicates Z: 6 3.354 1.464 0.393 0.424 0.800 0.400 CB 0.995 Z: 8 3.686 1.288 0.547 0.280 0.857 0.714 N 1.045 5 residues pruned to eliminate duplicates Z: 7 4.305 1.415 0.988 0.563 0.667 0.667 CB 0.881 7 residues pruned to eliminate duplicates Z: 10 7.689 1.363 0.633 0.730 0.889 0.333 CB 1.053 Z: 7 2.548 1.447 -0.004 0.406 0.833 0.500 CB 0.957 Z: 7 4.315 1.595 0.606 0.325 1.000 0.667 CB 0.833 Z: 6 3.441 1.502 0.549 0.775 0.800 0.800 CB 0.648 Z: 7 3.794 1.439 0.439 0.242 0.833 0.667 N 1.209 Z: 6 4.860 1.489 0.425 0.737 1.000 0.800 CB 0.829 Z: 7 7.094 1.668 0.373 0.652 1.000 0.500 CB 1.098 10 residues pruned to eliminate duplicates Z: 7 4.815 1.620 0.292 0.538 0.833 0.500 CB 1.086 Z: 10 3.232 1.519 0.306 0.304 0.667 0.333 CB 1.014 Z: 6 5.309 1.244 0.537 0.777 1.000 0.600 CB 0.973 6 1.285 1.159 0.435 0.296 0.800 0.400 CB 0.542 ? Z: 8 4.591 1.541 0.470 0.337 0.714 0.429 N 1.282 Z: 7 2.724 1.468 0.237 0.717 0.833 0.500 CB 0.604 7 residues pruned to eliminate duplicates Z: 7 2.137 1.402 0.115 0.381 0.667 0.333 O 0.949 7 residues pruned to eliminate duplicates Z: 7 4.444 1.606 0.097 0.447 1.000 0.833 CB 1.088 Z: 8 2.135 1.492 0.358 0.071 0.571 0.286 N 1.220 Z: 6 3.936 1.298 0.253 0.720 1.000 0.600 CB 0.886 Z: 6 2.859 1.537 0.893 0.478 0.800 0.400 CB 0.562 Z: 10 5.586 1.404 0.460 0.305 1.000 0.556 CB 1.128 Z: 16 5.650 1.498 0.081 0.438 0.867 0.533 N 1.108 Z: 8 2.776 1.513 0.593 0.217 0.571 0.571 CB 1.062 Z: 8 8.841 1.478 1.042 0.794 0.857 0.571 CB 0.999 Z: 8 3.003 1.335 0.205 0.307 0.857 0.429 N 1.021 Z: 7 4.666 1.495 0.029 0.560 1.000 0.833 CB 1.168 Z: 11 11.854 1.688 0.679 0.637 0.900 0.700 N 1.293 Z: 6 2.252 1.423 0.362 0.364 0.800 0.400 CB 0.752 9 1.307 1.419 0.371 0.232 0.375 0.250 CB 0.865 ? Z: 8 5.100 1.507 0.569 0.389 0.714 0.286 N 1.283 Z: 8 8.427 1.474 0.813 0.767 0.857 0.714 CB 1.097 7 residues pruned to eliminate duplicates Z: 11 3.769 1.407 0.416 0.358 0.800 0.500 CB 0.871 Z: 6 3.311 1.531 0.227 0.775 1.000 1.000 CB 0.618 Z: 7 11.925 1.642 0.921 0.884 1.000 1.000 CB 1.115 8 residues pruned to eliminate duplicates Z: 9 5.973 1.600 0.585 0.407 0.750 0.375 O 1.225 Z: 6 3.402 1.579 0.550 0.368 0.600 0.400 CB 1.195 Z: 9 2.746 1.552 0.421 0.398 0.625 0.375 N 0.784 4 residues pruned to eliminate duplicates Z: 7 8.682 1.439 0.728 0.889 1.000 0.833 CB 1.026 Z: 7 4.831 1.614 0.488 0.381 0.833 0.500 N 1.119 Z: 9 2.438 1.350 0.746 0.203 0.500 0.250 N 1.041 9 residues pruned to eliminate duplicates Z: 7 3.334 1.610 0.248 0.244 1.000 0.333 CB 0.910 Z: 9 4.733 1.550 0.328 0.338 1.000 0.375 CB 0.971 7 1.488 1.468 0.173 0.247 0.667 0.667 N 0.709 ? 7 1.608 1.284 0.087 0.246 0.833 0.833 N 0.757 ? Z: 7 3.083 1.300 0.215 0.680 0.833 0.333 CB 0.810 Z: 7 3.260 1.476 0.156 0.261 0.833 0.500 CB 1.230 Z: 11 13.069 1.599 0.522 0.858 1.000 0.900 CB 1.251 8 residues pruned to eliminate duplicates 6 1.665 1.554 -0.039 0.267 0.800 0.600 CB 0.812 ? 6 1.512 1.475 -0.184 0.297 0.600 0.400 O 1.174 ? Z: 6 2.483 1.421 0.411 0.388 0.600 0.400 O 1.039 6 1.966 1.563 -0.024 0.259 0.600 0.600 CB 1.266 ? Z: 7 4.773 1.493 0.493 0.482 0.833 0.667 CB 1.068 6 1.291 1.145 -0.008 0.543 0.800 0.400 CB 0.610 ? Z: 7 7.129 1.585 0.487 0.625 1.000 0.667 CA 1.097 Z: 9 5.352 1.474 0.342 0.502 0.875 0.500 N 1.091 Z: 7 2.581 1.453 0.443 0.366 0.667 0.500 N 0.870 7 residues pruned to eliminate duplicates Z: 10 3.639 1.437 0.322 0.283 0.778 0.556 N 1.049 Z: 9 2.472 1.357 0.100 0.332 0.625 0.375 C 1.125 Z: 8 2.414 1.438 0.566 0.277 0.857 0.571 CB 0.609 Z: 6 4.110 1.607 0.167 0.439 0.800 0.600 CB 1.305 Z: 10 5.404 1.476 0.543 0.445 0.778 0.556 CB 1.076 6 1.902 1.450 0.325 0.359 0.600 0.400 CB 0.859 ? Z: 10 4.794 1.396 0.582 0.481 0.778 0.556 CB 0.948 Z: 7 2.048 1.400 0.911 0.500 0.833 0.500 CB 0.375 6 residues pruned to eliminate duplicates Z: 8 2.546 1.237 0.327 0.333 0.714 0.429 CB 0.984 Z: 6 2.578 1.151 0.678 0.485 0.800 0.600 N 0.758 Z: 8 3.257 1.497 0.292 0.382 0.714 0.571 CB 1.010 Z: 10 3.270 1.540 -0.014 0.385 0.778 0.444 CB 1.043 Z: 7 5.039 1.641 0.694 0.554 0.500 0.333 O 1.404 7 residues pruned to eliminate duplicates Z: 8 4.370 1.573 0.063 0.722 0.857 0.286 CB 0.943 8 residues pruned to eliminate duplicates Z: 6 5.768 1.383 0.510 0.648 1.000 0.600 N 1.076 Z: 7 4.038 1.400 0.525 0.806 1.000 1.000 CB 0.592 Z: 9 2.858 1.282 0.682 0.409 0.625 0.625 CB 0.825 Z: 7 3.188 1.422 0.336 0.328 0.667 0.500 O 1.241 7 residues pruned to eliminate duplicates Z: 7 7.185 1.470 0.815 0.603 1.000 0.500 O 0.997 Z: 6 2.789 1.413 0.523 0.299 0.600 0.400 O 1.209 Z: 8 2.162 1.456 0.235 0.343 0.714 0.429 CB 0.755 6 1.820 1.354 0.134 0.484 0.600 0.400 CB 0.898 ? 6 1.304 0.837 0.650 0.528 0.800 0.400 CB 0.514 ? Z: 6 2.568 1.367 0.870 0.430 0.600 0.400 CB 0.805 Z: 8 3.744 1.498 0.422 0.694 0.714 0.571 CB 0.779 6 0.629 1.325 0.216 0.330 0.600 0.400 CB 0.351 ? Z: 6 3.695 1.380 0.753 0.532 0.600 0.400 C 1.102 Z: 7 4.835 1.617 0.304 0.360 1.000 0.500 CB 1.089 6 1.532 1.385 0.363 0.671 1.000 0.600 CB 0.310 ? Z: 12 5.485 1.372 0.663 0.238 0.818 0.182 CB 1.200 Z: 9 3.755 1.349 0.350 0.312 0.750 0.625 CB 1.197 Z: 7 6.198 1.517 0.215 0.762 1.000 0.833 CB 1.089 7 residues pruned to eliminate duplicates Z: 7 3.588 1.604 -0.199 0.641 0.833 0.500 CB 1.199 Z: 7 2.981 1.318 0.899 0.242 0.667 0.500 N 0.984 Z: 6 2.823 1.397 0.390 0.604 0.800 0.600 CB 0.736 6 1.153 1.200 0.127 0.299 0.600 0.400 CB 0.795 ? Z: 7 3.790 1.402 0.703 0.443 0.833 0.833 O 0.824 7 1.926 1.283 0.460 0.255 0.833 0.333 CB 0.667 ? Z: 16 3.566 1.289 0.348 0.199 0.733 0.333 CB 1.033 Z: 12 5.430 1.392 0.315 0.396 0.909 0.455 CB 1.098 Z: 6 6.109 1.338 0.402 0.758 1.000 0.600 N 1.157 Z: 9 5.566 1.539 0.575 0.599 0.750 0.750 CB 0.985 6 residues pruned to eliminate duplicates 6 1.975 1.244 0.228 0.302 0.800 0.400 CB 0.901 ? Z: 6 3.247 1.426 0.024 0.434 1.000 0.600 O 1.064 6 1.487 1.389 0.032 0.293 0.600 0.600 CB 0.975 ? Z: 6 2.197 1.317 0.079 0.450 0.800 0.400 N 0.910 6 1.151 1.219 0.677 0.289 0.400 0.400 CB 0.798 ? Z: 7 2.095 1.346 0.392 0.276 0.667 0.333 N 0.882 Z: 6 2.270 1.482 0.047 0.282 0.800 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 7 4.126 1.466 0.355 0.775 1.000 0.500 CB 0.665 7 residues pruned to eliminate duplicates Z: 9 2.871 1.351 0.678 0.212 0.625 0.500 CB 1.006 Z: 10 3.101 1.451 0.694 0.214 0.556 0.333 N 1.060 Z: 12 4.235 1.377 0.342 0.758 0.818 0.455 CB 0.671 12 residues pruned to eliminate duplicates 6 1.506 1.468 0.370 0.409 0.600 0.600 CB 0.614 ? Z: 7 5.510 1.418 0.955 0.770 0.667 0.667 CB 0.958 Z: 7 2.780 1.551 0.301 0.279 0.833 0.500 CB 0.867 Z: 6 6.806 1.562 0.362 0.641 1.000 0.600 CB 1.254 Z: 13 6.137 1.457 0.666 0.773 0.750 0.667 CB 0.764 8 residues pruned to eliminate duplicates Z: 6 8.026 1.656 0.735 0.580 1.000 0.600 N 1.157 6 1.567 1.428 0.479 0.291 1.000 0.600 CB 0.419 ? 6 1.442 1.225 0.361 0.297 0.600 0.400 CB 0.809 ? Z: 6 2.597 1.386 0.326 0.479 0.800 0.800 N 0.806 Z: 6 2.120 1.313 0.030 0.315 0.800 0.000 CB 1.075 Z: 10 2.197 1.541 0.283 0.243 0.444 0.333 N 1.123 6 1.673 1.364 0.012 0.650 0.800 0.400 CB 0.589 ? Z: 11 2.159 1.398 0.367 0.177 0.600 0.200 CB 0.880 6 1.524 1.390 0.103 0.297 0.600 0.400 O 0.929 ? Z: 15 6.380 1.482 0.426 0.341 0.857 0.357 CB 1.120 7 residues pruned to eliminate duplicates Z: 9 5.823 1.353 0.697 0.407 1.000 0.625 CB 0.989 Z: 7 2.097 1.387 0.606 0.306 0.500 0.333 CB 0.955 Z: 7 2.771 1.554 0.301 0.425 0.500 0.500 O 1.209 Z: 11 4.013 1.463 0.387 0.218 0.800 0.300 CB 1.089 Z: 8 3.453 1.388 0.420 0.246 0.857 0.429 CB 1.036 6 1.528 1.373 -0.208 0.601 0.600 0.600 CB 0.951 ? Z: 10 3.200 1.234 0.584 0.224 0.778 0.222 N 0.969 Z: 8 3.143 1.294 0.210 0.265 1.000 0.429 N 0.992 Z: 8 3.842 1.093 0.596 0.603 0.857 0.571 CB 0.881 Z: 6 3.522 1.462 0.320 0.328 0.800 0.600 CB 1.232 6 residues pruned to eliminate duplicates Z: 6 4.706 1.295 0.283 0.648 1.000 0.600 CA 1.103 Z: 8 3.633 1.355 0.441 0.353 0.857 0.429 CB 0.961 Z: 10 4.276 1.371 0.275 0.764 0.889 0.667 CB 0.726 Z: 9 4.951 1.536 0.723 0.448 0.625 0.375 CB 1.116 Z: 7 4.865 1.389 0.456 0.475 1.000 0.500 N 1.007 Z: 7 7.027 1.551 0.702 0.632 0.833 0.667 N 1.152 7 residues pruned to eliminate duplicates Z: 10 10.236 1.555 0.748 0.850 1.000 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 7 2.525 1.145 0.249 0.628 0.833 0.333 N 0.767 Z: 7 4.123 1.384 0.589 0.392 0.833 0.667 O 1.029 Z: 8 3.201 1.448 0.193 0.369 0.857 0.429 CB 0.940 Z: 8 3.664 1.435 0.169 0.421 0.857 0.714 CB 1.046 Z: 9 4.771 1.429 0.245 0.730 0.875 0.875 CB 0.881 6 1.255 1.275 0.516 0.159 0.800 0.600 N 0.551 ? Z: 6 3.548 1.388 0.019 0.489 1.000 0.600 CB 1.134 8 1.763 1.277 0.229 0.451 0.857 0.286 CB 0.521 ? Z: 17 7.078 1.495 0.315 0.362 0.938 0.500 N 1.114 Z: 7 2.656 1.454 0.174 0.470 0.833 0.500 CB 0.786 Z: 6 5.079 1.445 0.410 0.482 1.000 0.400 CB 1.134 Z: 7 2.009 1.269 0.440 0.240 0.667 0.333 CB 0.910 Z: 14 6.418 1.487 0.636 0.384 0.846 0.385 N 0.978 Z: 6 3.596 1.203 0.576 0.845 0.800 0.800 O 0.788 454 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 12 D: 8 E: 10 F: 8 G: 8 H: 8 I: 7 J: 6 K: 9 L: 7 M: 12 N: 6 O: 8 P: 6 Q: 10 R: 7 S: 7 T: 12 U: 10 V: 11 W: 7 X: 7 Y: 7 Z: 9 Z: 7 Z: 11 Z: 7 Z: 9 Z: 7 Z: 6 Z: 10 Z: 7 Z: 7 Z: 9 Z: 6 Z: 6 Z: 7 Z: 7 Z: 22 Z: 6 Z: 14 Z: 6 Z: 8 Z: 9 Z: 7 Z: 6 Z: 9 Z: 6 Z: 6 Z: 14 Z: 16 CC for partial structure against native data = 14.35 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.417, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4239 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 1048 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.362 1.926 0.643 0.769 1.000 0.625 CB 1.265 B: 12 13.172 1.796 0.465 0.841 0.909 0.909 CB 1.239 9 residues pruned to eliminate duplicates C: 11 7.915 1.929 0.669 0.517 0.800 0.400 CB 0.955 D: 8 10.416 1.917 0.456 0.675 0.857 0.714 N 1.400 E: 8 11.606 1.955 0.571 0.679 0.857 0.571 CB 1.413 F: 10 12.951 1.957 0.609 0.838 0.778 0.667 CB 1.318 G: 11 12.212 1.963 -0.008 0.829 1.000 1.000 O 1.491 11 residues pruned to eliminate duplicates H: 10 12.878 2.016 0.568 0.509 1.000 0.556 CB 1.345 I: 9 6.651 2.114 0.123 0.506 0.875 0.250 CB 1.125 9 residues pruned to eliminate duplicates J: 9 5.887 1.674 0.218 0.455 0.750 0.500 N 1.424 K: 15 6.050 1.814 0.413 0.292 0.643 0.429 CB 1.239 L: 9 9.872 1.831 0.625 0.627 0.750 0.375 N 1.388 M: 8 7.118 1.977 0.024 0.699 0.857 0.571 CB 1.293 N: 11 3.488 1.802 -0.124 0.411 0.700 0.400 CB 1.096 O: 6 8.755 1.761 0.371 0.748 1.000 1.000 N 1.300 P: 15 6.928 1.781 0.432 0.287 0.643 0.429 N 1.434 Q: 10 4.833 1.782 0.208 0.445 0.667 0.556 CB 1.187 R: 8 4.138 1.908 0.061 0.522 0.857 0.571 CB 0.882 S: 10 3.962 1.961 0.105 0.474 0.778 0.444 CB 0.805 10 residues pruned to eliminate duplicates T: 8 3.475 1.790 0.076 0.484 1.000 0.571 CB 0.693 U: 15 11.156 1.879 0.442 0.497 0.857 0.500 CB 1.287 8 residues pruned to eliminate duplicates V: 6 4.701 2.042 -0.093 0.428 0.800 0.600 CB 1.529 W: 7 3.476 1.747 0.210 0.351 0.667 0.333 CB 1.183 X: 10 21.154 1.928 1.185 0.818 0.778 0.667 CB 1.633 Y: 14 10.191 1.833 0.320 0.489 0.846 0.615 CB 1.395 Z: 10 2.956 1.723 0.297 0.342 0.667 0.444 CB 0.785 Z: 11 7.115 1.784 0.371 0.411 0.900 0.500 CB 1.122 10 residues pruned to eliminate duplicates Z: 11 9.028 1.830 0.429 0.526 0.800 0.400 CB 1.330 13 residues pruned to eliminate duplicates Z: 6 2.086 1.690 0.266 0.320 0.600 0.400 CB 0.887 Z: 6 7.473 1.882 0.395 0.558 0.800 0.600 N 1.504 Z: 16 9.038 1.635 0.620 0.530 0.933 0.667 CB 0.916 11 residues pruned to eliminate duplicates Z: 8 10.764 1.748 0.859 0.855 0.714 0.714 CB 1.293 Z: 13 9.343 1.676 0.487 0.776 0.917 0.667 CB 0.925 10 residues pruned to eliminate duplicates Z: 9 2.799 1.738 0.150 0.295 0.500 0.375 CB 1.245 Z: 10 4.479 1.820 0.238 0.337 0.778 0.333 CB 1.018 10 residues pruned to eliminate duplicates Z: 7 8.888 2.016 0.380 0.848 0.833 0.833 CB 1.161 Z: 9 13.305 1.876 0.696 0.534 1.000 0.625 N 1.430 Z: 11 9.942 1.716 0.861 0.455 0.800 0.600 CB 1.288 10 residues pruned to eliminate duplicates Z: 8 10.694 1.908 0.444 0.694 1.000 0.714 CB 1.229 8 residues pruned to eliminate duplicates Z: 6 12.699 1.927 0.437 0.808 1.000 0.800 N 1.568 7 residues pruned to eliminate duplicates Z: 16 7.982 1.673 0.633 0.670 0.667 0.400 CB 0.967 Z: 9 16.785 1.695 1.017 0.853 1.000 0.750 CB 1.283 Z: 7 8.069 2.075 0.326 0.587 0.833 0.500 CB 1.322 7 residues pruned to eliminate duplicates Z: 9 3.378 1.786 0.431 0.269 0.750 0.500 CB 0.810 Z: 12 9.308 1.712 0.458 0.860 1.000 0.818 CB 0.827 Z: 14 11.838 1.859 0.721 0.431 0.846 0.615 N 1.302 13 residues pruned to eliminate duplicates Z: 7 7.436 1.799 0.521 0.717 0.833 0.500 CB 1.094 6 residues pruned to eliminate duplicates Z: 12 6.270 1.786 0.652 0.361 0.545 0.545 CB 1.365 6 residues pruned to eliminate duplicates Z: 6 5.012 1.587 0.430 0.648 0.800 0.800 CB 1.076 6 residues pruned to eliminate duplicates Z: 6 4.473 1.644 0.230 0.478 0.800 0.400 N 1.264 Z: 9 4.103 1.593 0.258 0.370 0.875 0.625 N 0.951 Z: 11 17.840 2.028 0.284 0.869 1.000 1.000 CB 1.582 12 residues pruned to eliminate duplicates Z: 11 14.144 2.025 0.512 0.612 0.900 0.800 CB 1.460 Z: 11 16.611 1.928 0.866 0.822 0.800 0.500 CB 1.380 Z: 14 7.956 1.847 0.357 0.408 0.846 0.385 CB 1.146 14 residues pruned to eliminate duplicates Z: 15 11.120 1.805 0.553 0.406 0.857 0.429 CB 1.365 14 residues pruned to eliminate duplicates Z: 6 11.035 1.992 0.417 0.796 1.000 0.600 O 1.349 Z: 9 3.288 1.712 0.295 0.308 0.875 0.500 CB 0.742 Z: 8 6.575 1.572 0.335 0.739 0.857 0.571 N 1.115 Z: 18 6.996 1.657 0.511 0.255 0.765 0.412 CB 1.173 18 residues pruned to eliminate duplicates Z: 8 9.129 1.962 0.754 0.567 0.714 0.429 N 1.316 9 residues pruned to eliminate duplicates Z: 6 2.060 1.706 0.292 0.298 0.600 0.600 CB 0.873 Z: 11 16.323 1.818 0.666 0.776 0.900 0.800 N 1.484 11 residues pruned to eliminate duplicates Z: 9 7.181 1.723 0.347 0.692 0.875 0.500 CB 1.048 Z: 10 8.537 1.942 0.308 0.440 1.000 0.444 CB 1.192 10 residues pruned to eliminate duplicates Z: 11 21.974 1.956 0.642 0.888 0.900 0.800 N 1.732 11 residues pruned to eliminate duplicates Z: 9 5.594 1.615 0.557 0.378 0.875 0.375 CB 1.023 7 1.867 1.628 0.386 0.327 0.500 0.500 CB 0.817 ? Z: 8 6.556 1.808 0.392 0.469 0.857 0.429 N 1.186 8 residues pruned to eliminate duplicates Z: 9 7.963 1.758 0.554 0.417 0.875 0.500 CB 1.284 Z: 7 7.823 1.635 0.294 0.803 0.833 0.833 N 1.389 Z: 23 19.800 2.009 0.559 0.627 0.864 0.636 CB 1.385 27 residues pruned to eliminate duplicates Z: 9 7.491 1.588 0.605 0.474 0.875 0.625 O 1.219 9 residues pruned to eliminate duplicates Z: 9 5.742 1.496 0.643 0.450 0.875 0.625 CB 0.994 Z: 6 10.453 1.865 0.810 0.669 0.800 0.800 N 1.480 9 residues pruned to eliminate duplicates Z: 7 7.332 1.596 0.185 0.811 1.000 0.833 N 1.207 7 residues pruned to eliminate duplicates Z: 7 3.165 1.513 0.413 0.363 0.833 0.667 CB 0.840 Z: 9 7.924 1.738 0.464 0.557 0.875 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 8 6.836 1.714 0.784 0.436 0.857 0.429 CB 1.053 8 residues pruned to eliminate duplicates Z: 10 3.588 1.793 0.099 0.772 1.000 0.778 CB 0.477 Z: 7 4.888 1.560 0.615 0.433 0.667 0.333 CB 1.273 Z: 8 5.361 1.708 0.112 0.604 0.714 0.714 N 1.353 7 residues pruned to eliminate duplicates Z: 8 9.637 1.720 0.696 0.797 0.714 0.571 CB 1.347 8 residues pruned to eliminate duplicates Z: 8 13.344 1.931 0.736 0.636 1.000 0.714 CB 1.324 8 residues pruned to eliminate duplicates Z: 6 4.075 2.007 0.464 0.620 1.000 0.800 CB 0.554 6 residues pruned to eliminate duplicates Z: 7 4.254 1.911 0.384 0.725 0.500 0.500 CB 1.072 Z: 6 4.369 1.529 0.173 0.470 1.000 0.400 CB 1.123 Z: 6 5.579 1.957 -0.029 0.475 1.000 0.600 CB 1.347 Z: 10 8.244 1.417 0.743 0.854 1.000 0.667 CB 0.822 Z: 9 8.583 1.671 0.636 0.903 1.000 0.875 CB 0.791 9 residues pruned to eliminate duplicates Z: 10 8.166 1.730 0.691 0.429 0.889 0.444 CB 1.127 9 residues pruned to eliminate duplicates Z: 6 2.917 1.626 0.058 0.433 0.600 0.600 CB 1.355 6 residues pruned to eliminate duplicates Z: 8 5.470 2.083 0.110 0.462 0.714 0.286 CB 1.301 8 residues pruned to eliminate duplicates Z: 7 7.683 1.722 0.455 0.674 0.833 0.667 N 1.280 Z: 8 4.802 1.829 0.195 0.278 0.857 0.571 CB 1.245 9 residues pruned to eliminate duplicates Z: 9 6.829 1.577 0.124 0.695 1.000 0.500 CB 1.139 10 residues pruned to eliminate duplicates Z: 9 5.551 1.720 0.608 0.445 0.875 0.375 CB 0.858 Z: 6 6.563 1.681 0.108 0.701 1.000 0.800 N 1.311 6 residues pruned to eliminate duplicates Z: 6 2.526 1.807 -0.147 0.359 0.600 0.400 CB 1.423 Z: 10 6.172 1.641 0.171 0.489 0.889 0.333 N 1.218 9 residues pruned to eliminate duplicates Z: 7 4.807 1.678 0.226 0.598 0.667 0.667 CB 1.303 Z: 8 4.201 1.587 0.348 0.831 0.857 0.571 CB 0.650 Z: 14 18.153 1.907 0.865 0.531 0.923 0.615 CB 1.488 15 residues pruned to eliminate duplicates Z: 13 6.298 1.714 0.243 0.362 0.750 0.417 N 1.319 Z: 17 8.983 1.795 0.401 0.259 0.875 0.375 N 1.345 15 residues pruned to eliminate duplicates Z: 10 2.991 1.476 0.392 0.305 0.556 0.222 CB 1.086 15 residues pruned to eliminate duplicates Z: 12 17.013 1.908 0.228 0.904 1.000 1.000 N 1.561 11 residues pruned to eliminate duplicates Z: 12 6.254 1.671 0.446 0.505 0.909 0.727 CB 0.854 10 residues pruned to eliminate duplicates Z: 13 7.312 1.615 0.148 0.555 0.833 0.667 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 4.503 1.692 0.262 0.407 0.833 0.333 CB 1.139 Z: 10 5.540 1.732 0.268 0.559 0.667 0.667 CB 1.191 9 residues pruned to eliminate duplicates Z: 9 4.213 1.533 0.422 0.472 0.750 0.500 CB 0.938 Z: 10 11.567 1.698 0.530 0.845 0.889 0.778 O 1.242 10 residues pruned to eliminate duplicates Z: 6 2.745 1.346 0.818 0.289 0.800 0.600 CB 0.794 Z: 9 7.211 1.706 0.491 0.496 0.875 0.500 CB 1.150 Z: 8 6.661 1.741 0.565 0.639 0.857 0.857 CB 0.947 Z: 14 7.999 1.570 0.371 0.399 1.000 0.462 CB 1.147 Z: 13 10.996 1.614 0.714 0.859 0.917 0.917 CB 0.921 13 residues pruned to eliminate duplicates Z: 8 13.120 1.755 0.605 0.854 1.000 0.429 CB 1.300 Z: 8 10.168 1.925 0.515 0.458 1.000 0.429 CB 1.375 8 residues pruned to eliminate duplicates Z: 10 4.947 1.828 0.276 0.790 0.667 0.556 CB 0.822 10 residues pruned to eliminate duplicates Z: 8 11.782 1.906 0.560 0.576 1.000 0.857 CB 1.392 8 residues pruned to eliminate duplicates Z: 9 3.325 1.625 0.205 0.387 0.750 0.375 CB 0.902 Z: 7 2.719 1.550 0.087 0.554 1.000 0.667 CB 0.625 7 residues pruned to eliminate duplicates Z: 6 3.259 1.505 0.153 0.507 0.800 0.400 N 1.043 5 residues pruned to eliminate duplicates Z: 9 7.718 1.745 0.221 0.855 1.000 0.750 CB 0.946 Z: 8 7.789 1.952 0.467 0.880 1.000 0.857 CB 0.745 8 residues pruned to eliminate duplicates Z: 10 12.610 2.039 0.821 0.671 0.889 0.778 CB 1.087 12 residues pruned to eliminate duplicates Z: 13 4.342 1.487 0.168 0.246 0.917 0.333 N 1.055 Z: 10 4.246 1.571 0.273 0.309 0.667 0.444 CB 1.313 Z: 10 7.689 1.655 0.562 0.846 0.889 0.556 CB 0.829 Z: 10 10.741 1.835 0.414 0.850 1.000 0.778 CB 1.023 12 residues pruned to eliminate duplicates Z: 9 10.622 1.876 0.404 0.730 0.875 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 8 4.528 1.585 0.246 0.336 0.857 0.714 CB 1.209 Z: 9 13.366 1.683 0.523 0.893 1.000 0.875 O 1.324 9 residues pruned to eliminate duplicates Z: 10 7.400 1.910 0.641 0.369 0.667 0.444 O 1.358 10 residues pruned to eliminate duplicates Z: 12 7.245 1.730 0.287 0.536 0.909 0.545 CB 1.041 8 residues pruned to eliminate duplicates Z: 9 5.913 1.658 -0.048 0.708 0.875 0.500 CB 1.252 6 1.929 1.373 0.490 0.262 0.800 0.600 CB 0.691 ? 6 1.742 1.474 0.739 0.269 0.600 0.600 CB 0.659 ? Z: 9 5.447 1.877 -0.034 0.894 0.875 0.750 CB 0.871 9 residues pruned to eliminate duplicates Z: 8 4.829 1.671 0.141 0.377 0.857 0.571 CB 1.274 Z: 9 6.659 1.688 0.739 0.750 0.750 0.375 CB 0.855 Z: 8 4.937 1.862 0.031 0.376 0.857 0.571 N 1.295 Z: 10 6.772 1.733 0.385 0.314 0.889 0.444 N 1.300 Z: 18 4.143 1.532 0.435 0.252 0.588 0.353 CB 1.033 Z: 15 6.635 1.727 0.501 0.320 0.643 0.429 CB 1.299 12 residues pruned to eliminate duplicates Z: 6 2.099 1.472 0.550 0.266 0.800 0.200 N 0.671 Z: 8 5.840 1.592 0.470 0.660 0.714 0.714 CB 1.138 Z: 6 4.016 1.800 -0.079 0.537 0.800 0.400 CB 1.307 Z: 10 7.258 1.667 0.380 0.623 0.778 0.556 CB 1.204 7 1.754 1.304 0.563 0.245 0.667 0.333 CB 0.707 ? Z: 7 2.913 1.680 0.197 0.431 0.833 0.833 CB 0.762 Z: 9 4.529 1.621 0.444 0.362 0.750 0.375 CB 1.059 Z: 9 10.788 1.985 0.274 0.650 1.000 0.625 CB 1.311 7 residues pruned to eliminate duplicates Z: 7 3.767 1.700 -0.007 0.393 1.000 0.500 N 1.020 8 residues pruned to eliminate duplicates Z: 9 7.668 1.468 0.941 0.799 0.875 0.750 CB 0.837 Z: 9 4.547 1.477 0.531 0.582 0.625 0.375 O 1.051 Z: 9 2.042 1.353 0.408 0.231 0.625 0.375 N 0.830 Z: 8 3.868 1.754 0.441 0.394 0.857 0.571 CB 0.755 Z: 14 6.594 1.807 0.603 0.331 0.692 0.462 CB 1.099 7 residues pruned to eliminate duplicates Z: 8 3.757 1.716 0.137 0.463 0.571 0.429 CB 1.323 8 residues pruned to eliminate duplicates Z: 10 10.114 1.601 0.962 0.869 0.889 0.778 CB 0.882 10 residues pruned to eliminate duplicates 6 1.407 1.437 0.066 0.561 0.600 0.600 CB 0.646 ? Z: 6 2.390 1.319 0.640 0.411 0.800 0.400 CB 0.678 Z: 11 18.258 1.881 1.017 0.671 0.800 0.600 O 1.624 12 residues pruned to eliminate duplicates Z: 12 18.596 1.829 0.617 0.842 1.000 0.818 CB 1.413 9 residues pruned to eliminate duplicates Z: 11 7.854 1.768 0.531 0.415 1.000 0.300 CB 1.003 11 residues pruned to eliminate duplicates Z: 9 13.803 2.054 0.585 0.637 1.000 0.625 CB 1.318 9 residues pruned to eliminate duplicates Z: 6 2.285 1.267 0.192 0.437 0.800 0.400 CB 0.902 Z: 9 3.808 1.629 0.346 0.488 0.750 0.500 CB 0.829 Z: 8 4.611 1.441 1.100 0.234 0.714 0.286 CB 1.098 Z: 6 6.196 1.731 0.573 0.653 0.800 0.800 CB 1.104 Z: 8 4.458 1.706 0.235 0.591 0.857 0.714 CB 0.855 7 residues pruned to eliminate duplicates Z: 9 4.812 1.470 0.165 0.606 0.875 0.625 CB 1.026 Z: 10 11.160 1.519 0.842 0.830 1.000 0.667 CB 1.000 8 residues pruned to eliminate duplicates Z: 8 2.006 1.348 0.439 0.623 0.429 0.429 CB 0.812 8 residues pruned to eliminate duplicates 7 1.390 1.432 0.828 0.083 0.333 0.333 CB 1.115 ? Z: 7 3.875 1.569 -0.213 0.470 1.000 0.500 CB 1.321 7 residues pruned to eliminate duplicates Z: 11 2.530 1.474 0.056 0.382 0.600 0.400 CB 0.971 Z: 13 6.062 1.675 0.330 0.346 0.750 0.500 N 1.239 13 residues pruned to eliminate duplicates Z: 8 7.755 1.777 0.924 0.495 0.857 0.571 CB 1.006 Z: 7 3.746 1.621 0.787 0.161 0.833 0.500 CB 0.959 7 residues pruned to eliminate duplicates Z: 7 3.243 1.702 0.120 0.304 1.000 0.500 CB 0.864 Z: 6 3.636 1.742 -0.135 0.716 0.800 0.600 CB 1.109 Z: 9 9.222 1.752 0.262 0.831 1.000 0.875 CB 1.108 9 residues pruned to eliminate duplicates Z: 9 14.875 1.860 0.752 0.841 1.000 0.625 O 1.204 10 residues pruned to eliminate duplicates Z: 6 2.706 1.378 0.219 0.295 0.800 0.800 CA 1.134 Z: 6 2.972 1.397 0.378 0.299 0.800 0.600 C 1.080 Z: 9 5.249 1.636 0.258 0.426 0.875 0.500 CB 1.112 9 residues pruned to eliminate duplicates Z: 6 7.790 1.879 0.182 0.621 1.000 0.600 CB 1.399 6 residues pruned to eliminate duplicates Z: 11 17.557 1.863 0.801 0.862 0.800 0.800 CB 1.519 11 residues pruned to eliminate duplicates Z: 10 3.953 1.514 0.450 0.467 0.667 0.556 CB 0.931 10 residues pruned to eliminate duplicates Z: 6 4.388 1.753 -0.012 0.636 1.000 0.800 CB 0.998 Z: 8 3.395 1.500 0.211 0.483 0.857 0.429 CB 0.838 Z: 10 3.417 1.585 0.316 0.259 0.667 0.333 CB 1.079 Z: 6 3.457 1.558 0.679 0.637 0.800 0.800 CB 0.649 Z: 6 3.794 1.436 0.150 0.525 1.000 0.400 N 1.002 Z: 6 2.909 1.668 -0.027 0.683 0.800 0.800 CB 0.847 6 residues pruned to eliminate duplicates Z: 6 3.454 1.908 -0.056 0.592 1.000 0.600 CB 0.786 8 residues pruned to eliminate duplicates Z: 11 3.933 1.661 0.190 0.281 0.700 0.400 CB 1.150 19 residues pruned to eliminate duplicates Z: 8 2.006 1.235 0.263 0.257 0.714 0.571 N 0.899 Z: 13 14.367 1.850 0.194 0.823 1.000 0.750 CB 1.419 12 residues pruned to eliminate duplicates Z: 6 3.808 1.482 -0.027 0.508 1.000 0.800 N 1.171 Z: 8 3.846 1.663 0.414 0.646 0.857 0.429 CB 0.629 Z: 14 9.319 1.869 0.269 0.415 0.923 0.462 CB 1.290 14 residues pruned to eliminate duplicates Z: 7 4.781 1.739 0.061 0.586 1.000 0.833 CB 0.975 Z: 8 4.930 1.778 0.064 0.287 1.000 0.286 CB 1.251 Z: 7 2.039 1.776 0.254 0.246 0.500 0.333 CB 1.003 Z: 8 7.419 1.508 0.434 0.543 1.000 0.714 CB 1.243 8 residues pruned to eliminate duplicates 8 1.768 1.411 0.214 0.268 0.571 0.286 CB 0.889 ? Z: 7 3.026 1.384 0.236 0.395 0.833 0.500 CB 0.968 Z: 7 6.058 1.552 0.510 0.613 0.833 0.667 N 1.138 6 residues pruned to eliminate duplicates Z: 9 5.268 1.739 -0.024 0.532 0.875 0.500 CB 1.215 Z: 6 2.094 1.613 0.004 0.644 0.800 0.800 CB 0.632 7 1.397 1.420 0.482 0.414 0.500 0.500 CB 0.593 ? Z: 7 8.070 1.786 0.140 0.737 1.000 0.667 CB 1.308 7 residues pruned to eliminate duplicates Z: 9 4.833 1.557 0.403 0.761 0.500 0.375 N 1.241 9 residues pruned to eliminate duplicates Z: 6 2.591 1.458 0.414 0.297 0.800 0.400 N 0.881 Z: 10 6.989 1.701 0.206 0.645 0.778 0.778 N 1.275 Z: 8 7.153 1.411 0.781 0.895 0.857 0.571 CB 0.899 Z: 7 2.553 1.464 -0.017 0.363 0.833 0.667 CB 1.006 7 1.936 1.428 0.256 0.248 0.667 0.500 CB 0.884 ? Z: 7 5.671 1.683 0.452 0.492 0.833 0.500 N 1.147 Z: 6 4.628 1.713 0.745 0.460 1.000 0.800 CB 0.721 Z: 9 7.517 1.420 0.699 0.726 0.875 0.500 O 1.028 Z: 8 9.998 1.785 0.205 0.851 1.000 0.714 CB 1.300 8 residues pruned to eliminate duplicates 7 1.864 1.401 0.546 0.249 0.667 0.500 N 0.703 ? 7 1.805 1.140 0.181 0.518 0.833 0.333 N 0.645 ? Z: 13 4.176 1.570 0.478 0.298 0.833 0.500 CB 0.781 Z: 12 5.633 1.779 0.328 0.894 0.909 0.818 CB 0.568 6 1.374 1.396 0.259 0.328 0.600 0.400 CB 0.704 ? Z: 9 3.195 1.589 0.367 0.366 0.500 0.250 N 1.202 6 1.168 1.316 0.766 0.383 0.800 0.400 N 0.318 ? Z: 10 8.229 1.693 0.366 0.717 0.889 0.667 CB 1.097 Z: 12 6.780 1.522 0.612 0.351 0.727 0.455 CB 1.346 12 residues pruned to eliminate duplicates Z: 6 3.014 1.813 0.145 0.466 0.800 0.600 CB 0.840 6 residues pruned to eliminate duplicates Z: 6 9.342 1.540 0.859 0.810 1.000 0.800 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 4.982 1.408 0.547 0.717 1.000 0.800 CB 0.840 Z: 12 3.282 1.528 0.198 0.253 0.727 0.364 N 0.988 Z: 12 15.089 1.785 0.511 0.750 0.909 0.636 CB 1.484 13 residues pruned to eliminate duplicates Z: 6 4.768 1.650 0.091 0.443 1.000 0.600 O 1.255 Z: 14 6.323 1.463 0.413 0.408 0.923 0.615 CB 1.012 8 residues pruned to eliminate duplicates 6 1.564 1.263 0.274 0.452 0.800 0.600 CB 0.571 ? Z: 10 7.674 1.801 0.836 0.558 0.778 0.444 N 0.940 Z: 7 6.392 1.852 0.300 0.704 1.000 1.000 CB 0.901 Z: 9 6.080 1.581 0.426 0.352 0.875 0.500 N 1.278 9 residues pruned to eliminate duplicates Z: 7 2.627 1.234 0.578 0.225 1.000 0.167 O 0.760 Z: 6 7.905 1.675 0.430 0.788 1.000 0.800 CB 1.146 7 residues pruned to eliminate duplicates Z: 11 8.282 1.618 0.303 0.765 0.900 0.600 CB 1.091 9 residues pruned to eliminate duplicates Z: 10 4.234 1.476 0.547 0.272 0.667 0.333 N 1.201 13 1.966 1.553 0.219 0.192 0.667 0.250 CB 0.650 ? Z: 7 4.798 1.355 0.335 0.635 0.833 0.500 O 1.145 Z: 14 9.087 1.730 0.392 0.513 0.846 0.538 CB 1.222 10 residues pruned to eliminate duplicates Z: 6 3.473 1.477 0.766 0.605 0.800 0.200 CB 0.674 Z: 13 4.371 1.409 0.865 0.445 0.750 0.417 CB 0.678 13 residues pruned to eliminate duplicates Z: 6 2.927 1.078 0.451 0.690 1.000 0.800 O 0.703 Z: 7 7.353 2.005 0.321 0.852 1.000 0.833 CB 0.838 7 residues pruned to eliminate duplicates Z: 11 13.907 2.034 0.419 0.513 0.900 0.600 N 1.672 13 residues pruned to eliminate duplicates Z: 7 4.540 1.453 0.319 0.464 0.833 0.500 CB 1.203 Z: 6 4.815 1.659 0.309 0.536 1.000 0.800 CB 0.958 6 residues pruned to eliminate duplicates Z: 6 4.719 1.455 0.383 0.453 1.000 0.800 CB 1.100 Z: 6 4.755 1.834 0.018 0.518 1.000 0.600 CB 1.119 6 residues pruned to eliminate duplicates 6 1.615 1.230 0.904 0.461 0.800 0.600 CB 0.401 ? Z: 7 2.566 1.256 0.935 0.362 0.833 0.833 N 0.600 Z: 6 3.046 1.572 0.115 0.549 0.800 0.600 N 0.926 Z: 7 2.120 1.318 0.440 0.410 1.000 0.500 CB 0.501 7 1.541 1.355 0.842 0.248 0.500 0.500 N 0.674 ? Z: 16 6.745 1.613 0.847 0.439 0.667 0.333 CB 0.934 29 residues pruned to eliminate duplicates Z: 12 3.463 1.515 0.196 0.308 0.818 0.455 CB 0.871 Z: 9 5.910 1.803 0.091 0.452 1.000 0.625 CB 1.116 9 residues pruned to eliminate duplicates Z: 7 5.507 1.489 0.785 0.372 1.000 0.500 O 0.971 Z: 13 10.943 1.600 0.590 0.734 0.917 0.500 N 1.098 19 residues pruned to eliminate duplicates 6 1.243 1.176 0.405 0.322 0.800 0.600 N 0.512 ? Z: 8 3.120 1.452 0.118 0.472 0.714 0.429 N 1.046 7 1.139 1.231 0.917 0.267 0.500 0.333 N 0.514 ? Z: 8 7.761 1.603 0.872 0.567 0.714 0.571 CB 1.283 8 residues pruned to eliminate duplicates 7 1.512 1.507 0.636 0.454 0.667 0.500 CB 0.394 ? Z: 6 3.295 1.662 0.250 0.427 0.600 0.400 CB 1.275 Z: 6 3.963 1.751 0.599 0.883 1.000 1.000 CB 0.458 Z: 6 2.102 1.379 0.036 0.369 0.800 0.600 N 0.947 Z: 9 2.129 1.525 0.168 0.266 0.625 0.500 CB 0.882 Z: 13 14.692 1.775 0.808 0.888 1.000 0.917 CB 0.952 13 residues pruned to eliminate duplicates Z: 6 2.704 1.278 0.276 0.552 0.800 0.800 CB 0.881 Z: 12 4.636 1.761 0.155 0.131 0.727 0.455 CB 1.497 Z: 8 5.919 1.874 0.359 0.667 1.000 0.857 CB 0.753 8 residues pruned to eliminate duplicates Z: 9 7.816 1.700 0.357 0.664 1.000 0.750 CB 1.029 9 residues pruned to eliminate duplicates Z: 6 3.629 1.392 0.346 0.571 0.800 0.800 N 1.011 Z: 6 3.650 1.529 0.979 0.820 0.400 0.400 CB 1.021 Z: 12 7.586 1.807 0.240 0.367 0.818 0.636 O 1.440 12 residues pruned to eliminate duplicates 7 1.527 1.599 -0.112 0.382 0.667 0.500 CB 0.747 ? 6 1.790 1.602 0.307 0.298 0.400 0.400 CB 1.198 ? Z: 9 3.442 1.500 0.419 0.307 0.875 0.750 CB 0.810 9 residues pruned to eliminate duplicates Z: 7 11.699 1.791 0.407 0.857 1.000 1.000 CB 1.397 8 residues pruned to eliminate duplicates Z: 9 6.547 1.841 0.407 0.811 0.875 0.625 CB 0.779 9 residues pruned to eliminate duplicates Z: 6 2.672 1.570 -0.201 0.619 1.000 1.000 CB 0.851 Z: 8 5.351 1.392 0.312 0.521 1.000 0.429 N 1.084 Z: 9 3.774 1.447 0.416 0.422 0.750 0.375 CB 0.942 Z: 14 3.529 1.470 0.244 0.229 0.692 0.231 CB 1.060 14 residues pruned to eliminate duplicates Z: 9 3.210 1.461 0.364 0.331 0.750 0.375 CB 0.914 9 residues pruned to eliminate duplicates Z: 7 6.688 1.728 0.711 0.457 0.833 0.667 N 1.158 7 residues pruned to eliminate duplicates Z: 9 5.113 1.444 0.211 0.609 0.750 0.625 N 1.243 7 1.481 1.432 0.636 0.226 0.667 0.167 CB 0.533 ? Z: 11 7.519 1.562 0.404 0.808 0.800 0.400 CB 1.037 11 residues pruned to eliminate duplicates Z: 6 2.931 1.503 -0.018 0.529 1.000 0.400 CB 0.863 Z: 8 3.676 1.671 0.928 0.181 0.571 0.286 CB 1.107 Z: 20 9.430 1.730 0.775 0.362 0.684 0.421 CB 1.195 11 residues pruned to eliminate duplicates Z: 6 2.777 1.348 0.398 0.333 0.800 0.400 CB 0.989 Z: 7 3.427 1.547 0.661 0.171 0.833 0.500 CB 0.974 Z: 12 8.082 1.711 0.636 0.709 0.727 0.455 CB 0.990 20 residues pruned to eliminate duplicates Z: 6 4.119 1.342 0.263 0.673 1.000 1.000 N 0.927 Z: 9 2.602 1.374 0.640 0.295 0.750 0.625 CB 0.685 Z: 8 3.432 1.402 0.276 0.376 0.714 0.429 CB 1.158 Using tripeptides from previous cycle as seeds Z: 6 3.903 1.877 0.293 0.390 0.800 0.000 CB 1.010 6 residues pruned to eliminate duplicates Z: 12 5.870 1.885 0.258 0.398 0.818 0.364 CB 1.016 12 residues pruned to eliminate duplicates Z: 10 7.662 2.028 0.331 0.504 0.889 0.556 CB 1.060 14 residues pruned to eliminate duplicates Z: 6 2.673 1.452 0.320 0.457 0.800 0.200 N 0.814 Z: 6 2.264 1.629 0.345 0.216 0.800 0.400 CB 0.807 Z: 9 11.305 1.854 0.608 0.648 0.875 0.875 O 1.335 9 residues pruned to eliminate duplicates Z: 13 11.241 1.921 0.292 0.405 1.000 0.417 N 1.445 13 residues pruned to eliminate duplicates Z: 12 14.238 2.015 0.420 0.525 1.000 0.455 CB 1.463 Z: 13 10.512 1.581 0.934 0.646 0.833 0.500 CB 1.039 8 residues pruned to eliminate duplicates Z: 17 10.637 1.745 0.348 0.495 0.875 0.438 CB 1.298 17 residues pruned to eliminate duplicates Z: 13 14.771 1.929 0.512 0.410 1.000 0.500 CB 1.606 30 residues pruned to eliminate duplicates Z: 7 6.441 1.584 0.441 0.427 1.000 0.500 CB 1.243 Z: 6 5.091 1.548 0.437 0.382 1.000 0.200 CB 1.160 6 residues pruned to eliminate duplicates Z: 8 9.066 1.975 0.170 0.627 1.000 0.286 CB 1.316 16 residues pruned to eliminate duplicates Z: 6 2.821 1.546 0.413 0.351 0.600 0.000 O 1.132 6 residues pruned to eliminate duplicates Z: 8 10.918 1.864 0.441 0.548 1.000 0.286 CB 1.465 10 residues pruned to eliminate duplicates Z: 7 4.030 1.271 1.000 0.336 0.833 0.500 CA 0.929 7 residues pruned to eliminate duplicates Z: 11 10.032 1.690 0.846 0.318 0.900 0.500 CB 1.381 9 residues pruned to eliminate duplicates Z: 8 4.679 1.206 1.261 0.528 0.857 0.429 CB 0.737 Z: 6 4.138 1.241 1.076 0.298 0.800 0.600 O 1.124 6 residues pruned to eliminate duplicates Z: 10 8.988 1.716 0.542 0.524 0.889 0.444 N 1.243 10 residues pruned to eliminate duplicates Z: 9 8.685 1.695 0.425 0.847 0.875 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 9 6.978 1.722 0.537 0.800 0.875 0.625 CB 0.820 9 residues pruned to eliminate duplicates Z: 8 8.630 1.780 0.533 0.729 0.857 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 8 9.559 1.820 0.455 0.856 1.000 0.714 CB 1.006 8 residues pruned to eliminate duplicates Z: 9 7.260 1.739 0.523 0.824 0.875 0.750 CB 0.836 9 residues pruned to eliminate duplicates Z: 13 5.595 1.611 0.541 0.552 0.833 0.417 CB 0.742 9 residues pruned to eliminate duplicates Z: 7 4.737 1.567 0.156 0.792 1.000 0.833 N 0.826 6 residues pruned to eliminate duplicates Z: 6 9.140 1.707 0.620 0.673 1.000 0.600 N 1.260 7 residues pruned to eliminate duplicates Z: 10 8.933 1.870 0.626 0.813 0.667 0.556 CB 1.119 7 residues pruned to eliminate duplicates Z: 15 12.270 1.752 0.438 0.694 0.857 0.571 CB 1.271 10 residues pruned to eliminate duplicates Z: 12 11.284 1.866 0.454 0.687 0.909 0.636 CB 1.163 12 residues pruned to eliminate duplicates Z: 11 8.393 1.919 0.211 0.688 0.700 0.400 CB 1.374 11 residues pruned to eliminate duplicates Z: 7 12.999 2.127 0.381 0.736 1.000 0.833 CB 1.461 7 residues pruned to eliminate duplicates Z: 16 9.665 1.835 0.402 0.645 0.733 0.467 CB 1.156 16 residues pruned to eliminate duplicates Z: 6 6.049 1.870 0.431 0.675 1.000 0.600 CB 0.860 Z: 9 4.970 1.680 0.311 0.449 1.000 0.375 CB 0.841 9 residues pruned to eliminate duplicates Z: 7 3.132 1.753 0.455 0.600 1.000 0.500 CB 0.456 14 residues pruned to eliminate duplicates Z: 12 16.279 1.792 1.112 0.661 0.818 0.455 O 1.365 12 residues pruned to eliminate duplicates Z: 7 16.773 1.927 1.007 0.865 0.833 0.500 N 1.557 7 residues pruned to eliminate duplicates Z: 7 10.913 1.991 0.576 0.633 0.833 0.667 N 1.504 7 residues pruned to eliminate duplicates Z: 11 12.676 1.765 0.752 0.660 0.800 0.600 N 1.396 11 residues pruned to eliminate duplicates Z: 11 8.350 1.648 1.113 0.556 0.700 0.300 N 1.026 11 residues pruned to eliminate duplicates Z: 12 17.428 1.777 1.155 0.676 0.818 0.545 N 1.426 12 residues pruned to eliminate duplicates Z: 10 14.944 1.864 1.023 0.703 0.778 0.556 CB 1.412 10 residues pruned to eliminate duplicates Z: 12 13.863 1.908 0.913 0.692 0.727 0.455 CB 1.321 12 residues pruned to eliminate duplicates Z: 8 15.513 1.876 1.231 0.778 0.857 0.714 CB 1.279 8 residues pruned to eliminate duplicates Z: 8 13.393 1.878 1.077 0.794 0.857 0.857 CB 1.171 8 residues pruned to eliminate duplicates Z: 15 5.535 1.573 0.278 0.446 0.786 0.286 CB 0.990 15 residues pruned to eliminate duplicates Z: 8 4.038 1.464 0.548 0.543 1.000 0.429 CB 0.646 Z: 6 3.256 1.502 0.782 0.724 0.800 0.800 CB 0.556 6 residues pruned to eliminate duplicates Z: 6 3.642 1.586 0.721 0.661 1.000 0.800 CB 0.514 6 residues pruned to eliminate duplicates Z: 9 14.307 1.957 0.621 0.819 1.000 0.750 CB 1.209 9 residues pruned to eliminate duplicates Z: 12 10.882 1.751 0.631 0.793 0.909 0.727 CB 0.978 10 residues pruned to eliminate duplicates Z: 9 11.741 1.957 0.421 0.790 1.000 0.625 CB 1.158 9 residues pruned to eliminate duplicates Z: 10 10.543 1.936 0.506 0.726 0.889 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 11 10.599 1.851 0.553 0.698 0.900 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 10 12.263 1.976 0.551 0.814 0.889 0.778 CB 1.142 12 residues pruned to eliminate duplicates Z: 13 12.833 1.725 0.581 0.773 0.917 0.667 CB 1.164 11 residues pruned to eliminate duplicates Z: 8 6.485 1.489 0.823 0.438 0.857 0.429 N 1.124 9 residues pruned to eliminate duplicates 6 1.743 1.711 -0.254 0.423 0.600 0.200 CB 1.103 ? Z: 6 3.195 1.438 0.110 0.409 0.800 0.600 CB 1.231 Z: 6 4.237 1.443 0.323 0.403 1.000 0.400 N 1.099 6 residues pruned to eliminate duplicates Z: 18 8.353 1.808 0.468 0.291 0.824 0.294 CB 1.172 18 residues pruned to eliminate duplicates Z: 12 10.888 2.082 0.571 0.424 0.727 0.455 CB 1.494 12 residues pruned to eliminate duplicates Z: 12 6.558 1.808 0.398 0.271 0.909 0.455 CB 1.116 12 residues pruned to eliminate duplicates Z: 6 3.843 1.935 0.269 0.261 0.600 0.200 O 1.533 6 residues pruned to eliminate duplicates Z: 15 11.961 1.901 0.387 0.545 0.929 0.571 CB 1.249 15 residues pruned to eliminate duplicates Z: 15 10.736 1.910 0.230 0.468 0.929 0.500 CB 1.358 15 residues pruned to eliminate duplicates Z: 13 5.317 1.623 0.039 0.375 0.917 0.333 CB 1.135 Z: 6 5.147 1.555 0.848 0.494 1.000 1.000 N 0.806 5 residues pruned to eliminate duplicates Z: 6 5.727 1.655 0.720 0.470 0.800 0.600 N 1.160 7 residues pruned to eliminate duplicates Z: 8 11.461 1.890 0.672 0.841 1.000 1.000 CB 1.023 8 residues pruned to eliminate duplicates Z: 7 12.973 1.967 0.702 0.773 1.000 0.833 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 7.524 1.822 0.448 0.716 0.857 0.857 CB 1.035 8 residues pruned to eliminate duplicates Z: 7 5.020 1.816 0.512 0.578 0.833 0.667 CB 0.831 7 residues pruned to eliminate duplicates Z: 11 11.528 1.657 0.558 0.752 0.900 0.700 CB 1.253 11 residues pruned to eliminate duplicates Z: 15 5.008 1.664 0.133 0.384 0.714 0.286 CB 1.124 15 residues pruned to eliminate duplicates Z: 7 12.989 1.898 0.515 0.726 1.000 0.667 N 1.504 7 residues pruned to eliminate duplicates Z: 8 10.085 1.744 0.504 0.770 0.857 0.857 CB 1.334 8 residues pruned to eliminate duplicates Z: 9 11.917 1.739 0.733 0.664 0.875 0.750 N 1.373 9 residues pruned to eliminate duplicates Z: 10 9.491 1.674 0.411 0.710 0.889 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 7 2.717 1.718 0.157 0.247 1.000 0.333 CB 0.747 Z: 10 4.973 1.621 0.179 0.534 0.667 0.444 CB 1.259 Z: 7 4.913 1.755 0.646 0.765 0.667 0.500 CB 0.823 7 residues pruned to eliminate duplicates Z: 11 5.608 1.775 0.306 0.378 0.800 0.500 CB 1.089 18 residues pruned to eliminate duplicates Z: 13 9.424 1.448 0.470 0.773 1.000 0.250 CB 1.004 11 residues pruned to eliminate duplicates Z: 9 6.295 1.551 0.527 0.627 0.750 0.375 CB 1.112 9 residues pruned to eliminate duplicates Z: 9 8.806 1.666 0.305 0.669 1.000 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 10 10.216 1.644 0.398 0.734 1.000 0.778 O 1.201 10 residues pruned to eliminate duplicates Z: 14 9.734 1.457 0.321 0.811 1.000 0.462 CB 1.070 13 residues pruned to eliminate duplicates Z: 15 12.986 1.797 0.320 0.780 0.857 0.714 CB 1.334 12 residues pruned to eliminate duplicates Z: 13 13.440 1.840 0.284 0.824 1.000 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 16 11.725 1.827 0.461 0.573 0.800 0.733 CB 1.322 16 residues pruned to eliminate duplicates Z: 13 11.643 1.797 0.619 0.503 0.917 0.583 N 1.257 13 residues pruned to eliminate duplicates Z: 12 12.374 1.897 0.413 0.699 0.909 0.727 CB 1.277 13 residues pruned to eliminate duplicates Z: 11 13.420 1.831 0.470 0.724 0.900 0.700 CB 1.431 10 residues pruned to eliminate duplicates Z: 14 11.755 1.701 0.283 0.800 1.000 0.769 N 1.149 14 residues pruned to eliminate duplicates Z: 12 14.147 1.896 0.225 0.816 0.909 0.818 N 1.535 13 residues pruned to eliminate duplicates Z: 10 13.676 1.964 0.508 0.842 0.889 0.778 CB 1.290 10 residues pruned to eliminate duplicates Z: 6 5.090 1.489 0.666 0.415 1.000 1.000 CA 1.003 6 residues pruned to eliminate duplicates Z: 8 13.771 1.960 0.591 0.699 1.000 0.714 CB 1.391 8 residues pruned to eliminate duplicates Z: 8 4.996 1.461 0.452 0.284 0.857 0.286 CA 1.325 8 residues pruned to eliminate duplicates Z: 9 7.847 1.813 0.366 0.499 0.875 0.625 CB 1.281 9 residues pruned to eliminate duplicates Z: 6 5.009 1.696 0.260 0.513 1.000 0.600 CB 1.036 6 residues pruned to eliminate duplicates Z: 10 7.694 1.723 0.469 0.450 0.889 0.444 CB 1.199 11 residues pruned to eliminate duplicates Z: 6 2.551 1.178 0.737 0.291 0.800 0.600 O 0.880 6 residues pruned to eliminate duplicates Z: 6 6.007 1.704 0.178 0.487 1.000 1.000 O 1.356 8 residues pruned to eliminate duplicates Z: 6 4.383 1.506 0.639 0.466 1.000 0.200 CB 0.822 5 residues pruned to eliminate duplicates Z: 7 3.749 1.564 0.215 0.313 0.833 0.167 O 1.189 Z: 6 4.137 1.401 0.297 0.765 0.800 0.200 O 1.006 6 residues pruned to eliminate duplicates Z: 6 9.076 1.850 0.153 0.689 1.000 0.600 CB 1.600 6 residues pruned to eliminate duplicates Z: 7 7.792 1.747 0.361 0.703 0.833 0.667 O 1.335 7 residues pruned to eliminate duplicates Z: 7 3.092 1.678 0.103 0.347 0.833 0.667 N 0.966 6 1.168 1.459 0.006 0.326 0.600 0.200 CB 0.718 ? Z: 7 3.389 1.628 0.251 0.248 0.667 0.167 N 1.362 Z: 8 7.428 1.735 0.672 0.709 0.714 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 8.253 1.759 0.501 0.644 0.750 0.250 CB 1.288 9 residues pruned to eliminate duplicates Z: 7 7.382 1.807 0.924 0.687 0.667 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 7 6.556 1.654 0.926 0.790 0.833 0.667 CB 0.781 8 residues pruned to eliminate duplicates Z: 8 7.397 1.658 0.677 0.717 0.857 0.714 CB 0.964 6 residues pruned to eliminate duplicates Z: 12 7.043 1.685 0.387 0.647 0.727 0.545 CB 1.089 12 residues pruned to eliminate duplicates Z: 15 4.269 1.762 0.266 0.358 0.571 0.214 CB 1.043 15 residues pruned to eliminate duplicates Z: 8 2.669 1.522 0.634 0.301 0.571 0.286 CB 0.886 8 residues pruned to eliminate duplicates Z: 11 8.316 1.924 0.628 0.579 0.700 0.400 CB 1.111 11 residues pruned to eliminate duplicates Z: 11 5.514 1.872 0.644 0.612 0.600 0.500 CB 0.849 11 residues pruned to eliminate duplicates Z: 14 10.753 1.988 0.686 0.588 0.769 0.308 CB 1.063 14 residues pruned to eliminate duplicates Z: 15 10.017 1.873 0.683 0.553 0.714 0.357 CB 1.129 15 residues pruned to eliminate duplicates Z: 22 14.990 2.040 0.590 0.445 0.810 0.381 CB 1.318 22 residues pruned to eliminate duplicates Z: 15 12.915 1.986 0.641 0.502 0.857 0.357 CB 1.233 15 residues pruned to eliminate duplicates Z: 22 14.245 2.033 0.370 0.485 0.857 0.524 CB 1.322 22 residues pruned to eliminate duplicates Z: 21 11.357 2.022 0.365 0.493 0.750 0.400 CB 1.235 21 residues pruned to eliminate duplicates Z: 15 7.907 1.995 0.212 0.313 0.857 0.429 CB 1.254 15 residues pruned to eliminate duplicates Z: 19 10.147 1.914 0.367 0.404 0.833 0.500 CB 1.213 19 residues pruned to eliminate duplicates Z: 11 8.146 2.068 0.183 0.312 0.900 0.600 CB 1.441 11 residues pruned to eliminate duplicates Z: 20 9.772 1.967 0.630 0.335 0.632 0.368 CB 1.326 20 residues pruned to eliminate duplicates Z: 10 8.393 2.044 0.229 0.361 0.889 0.444 CB 1.456 10 residues pruned to eliminate duplicates Z: 11 8.726 2.018 0.340 0.355 0.800 0.700 CB 1.492 11 residues pruned to eliminate duplicates Z: 11 9.638 1.991 0.441 0.448 0.900 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 12 9.347 2.010 0.437 0.388 0.818 0.545 CB 1.344 12 residues pruned to eliminate duplicates Z: 10 16.543 1.999 0.555 0.722 1.000 1.000 CB 1.453 Z: 6 4.075 1.687 0.485 0.250 0.800 0.200 O 1.213 6 residues pruned to eliminate duplicates Z: 12 7.318 1.892 0.359 0.423 0.818 0.364 CB 1.136 12 residues pruned to eliminate duplicates Z: 11 5.590 1.889 0.117 0.453 0.700 0.400 CB 1.256 11 residues pruned to eliminate duplicates Z: 11 8.587 1.761 0.872 0.445 0.700 0.100 O 1.245 3 residues pruned to eliminate duplicates Z: 8 5.953 1.653 0.427 0.449 0.857 0.571 O 1.173 8 residues pruned to eliminate duplicates Z: 11 8.047 1.950 0.500 0.342 0.800 0.400 CB 1.292 11 residues pruned to eliminate duplicates Z: 11 6.488 1.910 0.493 0.353 0.700 0.300 CB 1.205 11 residues pruned to eliminate duplicates Z: 8 9.101 1.851 0.371 0.452 1.000 0.286 CB 1.423 8 residues pruned to eliminate duplicates Z: 11 3.893 1.689 0.378 0.299 0.600 0.300 CB 1.103 Z: 6 5.613 1.821 0.559 0.380 1.000 0.400 CB 1.005 11 residues pruned to eliminate duplicates Z: 9 8.492 1.849 0.350 0.758 0.875 0.750 CB 1.093 10 residues pruned to eliminate duplicates Z: 15 8.777 1.731 0.511 0.677 0.786 0.357 CB 0.969 15 residues pruned to eliminate duplicates Z: 14 11.264 1.749 0.492 0.807 0.923 0.692 CB 0.992 15 residues pruned to eliminate duplicates Z: 12 9.596 1.741 0.398 0.824 0.909 0.545 CB 0.987 12 residues pruned to eliminate duplicates Z: 16 6.976 1.665 0.552 0.506 0.800 0.667 CB 0.866 16 residues pruned to eliminate duplicates Z: 14 5.650 1.711 0.243 0.488 0.769 0.385 CB 0.970 14 residues pruned to eliminate duplicates Z: 10 12.461 1.952 0.535 0.614 0.778 0.444 N 1.600 10 residues pruned to eliminate duplicates Z: 11 11.212 1.833 0.628 0.496 0.800 0.400 CB 1.491 Z: 13 10.952 1.833 0.598 0.465 0.833 0.583 CB 1.342 24 residues pruned to eliminate duplicates Z: 13 14.325 1.871 0.596 0.623 0.917 0.417 CB 1.345 13 residues pruned to eliminate duplicates Z: 11 14.314 1.881 0.555 0.607 1.000 0.500 N 1.398 11 residues pruned to eliminate duplicates Z: 11 14.091 1.861 0.723 0.633 0.900 0.500 CB 1.363 11 residues pruned to eliminate duplicates Z: 11 18.935 1.968 0.870 0.739 0.900 0.600 CB 1.459 29 residues pruned to eliminate duplicates Z: 6 6.038 1.760 0.281 0.615 0.800 0.400 N 1.343 5 residues pruned to eliminate duplicates Z: 7 5.036 1.702 -0.073 0.547 1.000 0.500 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 7.836 1.770 0.325 0.548 1.000 0.400 O 1.427 6 residues pruned to eliminate duplicates Z: 6 6.103 1.641 0.604 0.493 0.800 0.600 N 1.305 6 residues pruned to eliminate duplicates Z: 6 3.826 1.762 0.270 0.178 0.800 0.000 CB 1.410 5 residues pruned to eliminate duplicates Z: 8 13.700 1.861 0.470 0.833 1.000 0.714 CB 1.421 8 residues pruned to eliminate duplicates Z: 9 4.484 1.808 0.164 0.621 0.625 0.375 N 1.076 Z: 8 13.524 1.814 0.638 0.857 1.000 1.000 CB 1.268 9 residues pruned to eliminate duplicates Z: 10 9.111 1.710 0.395 0.726 0.889 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 11 10.445 1.755 0.406 0.692 0.900 0.700 CB 1.247 10 residues pruned to eliminate duplicates Z: 10 7.056 1.651 0.108 0.779 0.778 0.556 CB 1.292 10 residues pruned to eliminate duplicates Z: 15 9.270 1.680 0.244 0.564 0.857 0.571 CB 1.299 15 residues pruned to eliminate duplicates Z: 8 5.547 1.526 0.730 0.480 0.857 0.429 CB 0.945 Z: 7 3.041 1.582 0.154 0.304 0.833 0.500 O 1.016 Z: 13 9.373 1.905 0.424 0.377 0.833 0.500 CB 1.365 13 residues pruned to eliminate duplicates Z: 13 12.221 1.930 0.533 0.468 0.833 0.417 N 1.478 15 residues pruned to eliminate duplicates Z: 6 4.862 1.366 1.104 0.364 0.800 0.200 CA 1.095 6 residues pruned to eliminate duplicates Z: 14 11.661 1.949 0.562 0.451 0.769 0.538 N 1.453 14 residues pruned to eliminate duplicates Z: 6 8.392 1.791 0.252 0.843 0.800 0.800 N 1.557 22 residues pruned to eliminate duplicates Z: 6 4.216 1.657 -0.103 0.621 1.000 0.600 O 1.132 Z: 6 8.640 1.571 0.616 0.820 1.000 0.800 N 1.153 6 residues pruned to eliminate duplicates Z: 7 7.608 1.659 0.308 0.817 0.833 0.833 N 1.304 7 residues pruned to eliminate duplicates Z: 6 6.880 1.755 0.177 0.781 0.800 0.800 O 1.453 6 residues pruned to eliminate duplicates Z: 7 3.338 1.779 0.029 0.287 0.667 0.333 N 1.418 7 residues pruned to eliminate duplicates Z: 15 6.699 1.752 0.220 0.277 0.786 0.429 CB 1.371 15 residues pruned to eliminate duplicates Z: 6 2.486 1.547 0.237 0.297 0.600 0.600 O 1.216 6 residues pruned to eliminate duplicates Z: 10 4.780 1.755 0.256 0.219 0.778 0.556 CB 1.293 10 residues pruned to eliminate duplicates Z: 15 5.200 1.671 0.499 0.277 0.571 0.500 CB 1.249 15 residues pruned to eliminate duplicates 499 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 9 E: 9 F: 11 G: 17 H: 6 I: 7 J: 12 K: 8 L: 6 M: 6 N: 7 O: 6 P: 8 Q: 10 R: 11 S: 13 T: 8 U: 7 V: 6 W: 17 X: 8 Y: 10 Z: 7 Z: 14 Z: 6 Z: 15 Z: 14 Z: 7 Z: 10 Z: 7 Z: 14 Z: 14 Z: 6 Z: 10 Z: 7 Z: 7 Z: 7 Z: 9 Z: 10 Z: 15 Z: 6 Z: 14 Z: 11 Z: 8 Z: 9 Z: 8 Z: 13 Z: 27 CC for partial structure against native data = 18.32 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.484, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.559, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.629, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.626, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4217 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 991 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.977 1.926 0.468 0.881 0.889 0.889 CB 1.438 B: 15 11.798 1.952 0.412 0.528 0.714 0.357 CB 1.557 C: 6 8.303 2.121 0.215 0.800 1.000 1.000 CB 1.109 D: 10 20.913 1.972 0.867 0.884 1.000 1.000 CB 1.368 E: 6 8.002 1.973 0.082 0.739 1.000 0.800 N 1.354 5 residues pruned to eliminate duplicates F: 12 13.767 1.953 0.520 0.811 0.909 0.545 CB 1.172 G: 11 15.679 2.068 0.662 0.534 0.900 0.700 CB 1.551 H: 9 8.277 1.813 0.673 0.550 0.750 0.625 N 1.226 I: 7 3.314 1.748 0.191 0.364 0.833 0.667 CB 0.903 J: 18 13.523 1.905 0.457 0.539 0.941 0.588 CB 1.208 K: 11 7.331 1.897 0.429 0.394 0.700 0.500 N 1.367 L: 11 16.571 1.918 0.617 0.846 0.900 0.700 CB 1.394 10 residues pruned to eliminate duplicates M: 22 9.060 1.764 0.101 0.490 0.857 0.476 CB 1.200 N: 10 5.095 1.901 0.043 0.470 0.889 0.444 CB 0.993 9 residues pruned to eliminate duplicates O: 11 15.866 1.986 0.403 0.839 0.900 0.700 CB 1.494 P: 7 8.295 2.045 0.247 0.681 0.833 0.500 N 1.350 Q: 9 17.052 2.107 0.494 0.740 1.000 1.000 N 1.544 10 residues pruned to eliminate duplicates R: 11 15.922 1.965 0.778 0.602 0.900 0.800 CB 1.452 10 residues pruned to eliminate duplicates S: 6 3.509 1.944 -0.201 0.836 1.000 0.800 CB 0.756 T: 6 10.605 2.273 0.171 0.811 1.000 1.000 CB 1.359 U: 7 9.544 2.094 0.501 0.856 1.000 0.833 CB 0.914 V: 6 6.029 1.966 0.617 0.735 0.800 0.400 CB 0.858 6 residues pruned to eliminate duplicates W: 8 7.257 1.838 0.609 0.537 0.857 0.429 CB 1.043 8 residues pruned to eliminate duplicates X: 9 2.012 1.872 0.075 0.168 0.500 0.250 CB 1.058 9 residues pruned to eliminate duplicates Y: 12 13.467 1.652 0.715 0.860 1.000 0.909 CB 1.054 12 residues pruned to eliminate duplicates Z: 7 4.494 1.750 0.446 0.274 0.667 0.500 CB 1.405 Z: 12 15.144 1.738 0.533 0.916 1.000 1.000 CB 1.210 Z: 12 6.939 1.730 0.365 0.393 0.727 0.455 CB 1.365 Z: 6 8.814 1.812 0.641 0.630 0.800 0.400 CB 1.467 Z: 6 3.916 1.787 0.443 0.528 0.800 0.600 CB 0.826 Z: 6 4.959 2.082 0.325 0.444 0.800 0.600 CB 1.064 Z: 8 4.999 1.776 0.364 0.411 0.714 0.571 CB 1.199 Z: 6 4.447 1.467 0.374 0.434 1.000 0.600 CB 1.056 Z: 12 14.904 2.008 0.696 0.867 0.818 0.818 CB 1.179 Z: 6 2.790 1.389 0.478 0.402 1.000 0.600 N 0.673 Z: 16 14.943 1.999 0.577 0.488 0.867 0.667 CB 1.430 18 residues pruned to eliminate duplicates Z: 10 17.788 1.981 0.685 0.855 0.889 0.778 CB 1.474 9 residues pruned to eliminate duplicates Z: 11 13.007 1.708 0.595 0.813 0.800 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 15 11.896 1.981 0.387 0.473 0.857 0.714 CB 1.388 15 residues pruned to eliminate duplicates Z: 12 15.382 1.741 0.580 0.825 1.000 0.545 N 1.272 12 residues pruned to eliminate duplicates Z: 7 12.551 1.891 0.504 0.777 1.000 0.667 CB 1.411 12 residues pruned to eliminate duplicates Z: 11 19.048 2.017 0.548 0.812 0.900 0.600 O 1.634 11 residues pruned to eliminate duplicates Z: 6 12.264 2.090 0.783 0.813 0.600 0.600 CB 1.869 6 residues pruned to eliminate duplicates Z: 6 5.072 1.893 0.270 0.510 0.800 0.400 O 1.168 5 residues pruned to eliminate duplicates Z: 6 7.002 2.123 0.100 0.834 1.000 1.000 CB 1.006 Z: 12 10.594 1.881 0.580 0.476 0.909 0.727 CB 1.211 12 residues pruned to eliminate duplicates Z: 11 11.773 1.883 0.708 0.751 0.800 0.600 CB 1.156 11 residues pruned to eliminate duplicates Z: 16 14.068 1.612 0.580 0.763 1.000 0.600 CB 1.129 23 residues pruned to eliminate duplicates Z: 8 5.822 1.649 0.625 0.500 0.857 0.571 CB 0.959 Z: 7 10.510 1.798 0.902 0.574 0.833 0.667 CB 1.402 8 residues pruned to eliminate duplicates Z: 8 7.895 1.721 0.284 0.698 1.000 0.857 CB 1.127 Z: 8 5.085 1.638 0.260 0.391 1.000 0.714 CB 1.045 7 residues pruned to eliminate duplicates Z: 13 9.390 1.882 0.300 0.639 0.833 0.667 CB 1.167 Z: 13 8.360 1.916 0.198 0.530 0.750 0.333 CB 1.360 13 residues pruned to eliminate duplicates Z: 11 15.938 1.980 0.459 0.864 0.900 0.600 CB 1.422 11 residues pruned to eliminate duplicates Z: 17 10.014 1.921 0.463 0.496 0.812 0.562 CB 1.101 7 residues pruned to eliminate duplicates Z: 12 13.056 1.576 0.445 0.861 1.000 0.545 CB 1.270 12 residues pruned to eliminate duplicates Z: 13 11.635 1.746 0.624 0.731 0.750 0.500 CB 1.283 11 residues pruned to eliminate duplicates Z: 8 4.366 1.797 0.189 0.323 0.857 0.429 CB 1.094 Z: 11 21.716 1.993 0.592 0.860 1.000 0.600 CB 1.592 11 residues pruned to eliminate duplicates Z: 8 10.814 1.794 0.827 0.836 0.857 0.714 CB 1.089 Z: 10 13.944 2.045 0.295 0.832 0.889 0.778 CB 1.483 10 residues pruned to eliminate duplicates Z: 15 12.613 1.982 0.336 0.497 0.857 0.500 CB 1.490 15 residues pruned to eliminate duplicates Z: 8 8.238 1.641 0.775 0.831 0.714 0.429 CB 1.125 Z: 11 8.774 1.794 0.662 0.809 1.000 0.800 CB 0.711 Z: 9 2.563 1.776 0.241 0.392 0.500 0.375 CB 0.921 Z: 9 13.738 1.844 0.906 0.605 0.875 0.500 O 1.429 Z: 14 15.814 1.906 0.513 0.845 1.000 0.769 CB 1.131 12 residues pruned to eliminate duplicates Z: 10 8.319 2.004 0.070 0.792 0.889 0.667 CB 1.127 10 residues pruned to eliminate duplicates Z: 6 8.647 1.799 0.626 0.594 1.000 0.600 CB 1.208 7 residues pruned to eliminate duplicates Z: 12 19.965 1.906 0.787 0.826 1.000 0.727 CB 1.333 14 residues pruned to eliminate duplicates 6 1.686 1.560 0.353 0.372 0.600 0.200 CB 0.682 ? Z: 8 8.901 1.804 0.550 0.611 0.857 0.714 CB 1.263 Z: 9 12.953 1.824 0.484 0.710 1.000 0.500 CB 1.399 Z: 9 5.197 1.616 0.297 0.378 0.750 0.375 N 1.331 Z: 13 9.633 1.490 0.590 0.740 0.833 0.500 CB 1.136 Z: 11 15.702 1.990 0.651 0.831 0.800 0.500 CB 1.419 11 residues pruned to eliminate duplicates Z: 6 7.992 1.840 0.034 0.786 1.000 0.800 CB 1.461 5 residues pruned to eliminate duplicates Z: 10 16.295 1.808 0.722 0.854 1.000 0.778 CB 1.289 Z: 13 4.609 1.685 0.450 0.255 0.667 0.333 CB 1.081 Z: 10 9.928 1.754 0.629 0.447 1.000 0.556 CB 1.223 7 residues pruned to eliminate duplicates Z: 9 11.572 1.944 0.467 0.613 0.875 0.750 N 1.472 7 residues pruned to eliminate duplicates Z: 16 14.053 1.525 0.417 0.841 1.000 0.733 O 1.252 15 residues pruned to eliminate duplicates Z: 10 5.579 1.647 0.182 0.382 0.778 0.333 CB 1.393 Z: 7 5.289 1.909 0.328 0.539 0.667 0.333 CB 1.230 7 residues pruned to eliminate duplicates Z: 6 6.071 1.970 -0.133 0.550 1.000 0.600 CB 1.513 10 1.620 1.463 0.297 0.170 0.556 0.222 N 0.765 ? Z: 13 13.674 1.766 0.733 0.884 1.000 0.833 CB 0.932 15 residues pruned to eliminate duplicates Z: 8 9.824 1.736 0.705 0.832 0.714 0.286 N 1.319 8 residues pruned to eliminate duplicates Z: 8 7.280 1.747 0.426 0.424 0.857 0.571 N 1.395 Z: 10 12.589 1.915 0.325 0.780 1.000 0.889 CB 1.293 10 residues pruned to eliminate duplicates Z: 6 4.752 1.610 -0.127 0.664 1.000 0.600 CA 1.299 Z: 8 6.794 1.927 0.431 0.543 0.857 0.429 CB 1.042 Z: 8 9.587 1.942 0.405 0.685 0.857 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 7 4.231 1.623 1.012 0.248 0.667 0.500 CB 1.060 Z: 7 5.136 1.891 0.082 0.720 0.833 0.500 CB 1.008 Z: 11 12.545 1.833 0.309 0.761 1.000 0.900 CB 1.312 11 residues pruned to eliminate duplicates Z: 6 2.425 1.254 0.328 0.695 1.000 0.600 CB 0.545 Z: 10 8.124 1.589 0.468 0.781 0.889 0.778 CB 1.020 10 residues pruned to eliminate duplicates Z: 7 6.272 1.816 0.372 0.471 0.833 0.667 CB 1.271 Z: 11 15.916 1.833 0.663 0.857 0.900 0.800 O 1.351 9 residues pruned to eliminate duplicates Z: 10 7.497 1.978 0.269 0.404 0.778 0.444 CB 1.417 10 residues pruned to eliminate duplicates Z: 6 11.033 2.047 0.582 0.682 1.000 1.000 CB 1.289 6 residues pruned to eliminate duplicates Z: 7 9.061 1.771 0.599 0.753 0.833 0.500 CB 1.251 Z: 10 3.617 1.616 0.405 0.366 0.889 0.556 CB 0.690 Z: 8 9.102 2.033 0.412 0.500 0.857 0.429 N 1.398 7 residues pruned to eliminate duplicates Z: 8 3.042 1.621 0.202 0.342 0.571 0.429 CB 1.227 Z: 8 4.195 1.568 0.403 0.353 0.714 0.571 CB 1.183 Z: 10 7.291 1.897 0.398 0.412 0.778 0.556 CB 1.291 Z: 10 8.310 1.902 0.261 0.844 0.889 0.778 CB 0.967 Z: 9 10.630 1.737 0.473 0.819 1.000 0.750 N 1.113 9 residues pruned to eliminate duplicates Z: 6 5.390 1.766 0.868 0.510 0.800 0.600 CB 0.904 Z: 11 10.655 1.636 0.568 0.836 0.900 0.600 CB 1.093 11 residues pruned to eliminate duplicates Z: 10 20.754 1.970 0.882 0.883 1.000 0.778 CB 1.349 9 residues pruned to eliminate duplicates Z: 11 8.879 1.550 0.737 0.821 1.000 0.700 O 0.789 10 residues pruned to eliminate duplicates Z: 9 4.938 1.538 0.095 0.474 1.000 0.625 CB 1.064 Z: 9 16.709 1.751 0.751 0.867 1.000 0.875 CB 1.408 9 residues pruned to eliminate duplicates Z: 8 3.239 1.778 0.263 0.449 0.857 0.714 CB 0.670 8 residues pruned to eliminate duplicates Z: 10 5.439 1.729 0.288 0.359 0.889 0.444 CB 1.066 Z: 7 4.748 1.767 0.119 0.220 1.000 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 7 8.451 2.113 0.222 0.853 1.000 0.833 CB 0.987 7 residues pruned to eliminate duplicates Z: 6 4.342 1.569 0.605 0.639 0.800 0.800 CB 0.846 Z: 14 7.190 1.592 0.344 0.326 0.846 0.385 CB 1.333 Z: 13 10.090 1.792 0.527 0.887 1.000 0.833 CB 0.768 8 residues pruned to eliminate duplicates Z: 7 3.022 1.693 -0.146 0.334 0.833 0.333 CB 1.229 Z: 10 10.902 1.767 0.463 0.743 0.889 0.667 N 1.272 10 residues pruned to eliminate duplicates Z: 13 8.748 1.780 0.258 0.754 0.833 0.500 CB 1.080 7 1.464 1.532 0.393 0.769 0.667 0.500 CB 0.331 ? Z: 7 7.263 1.700 0.537 0.857 0.833 0.833 CB 1.003 Z: 13 12.594 1.826 0.398 0.743 1.000 0.750 CB 1.145 13 residues pruned to eliminate duplicates Z: 10 12.571 1.897 0.562 0.777 1.000 0.444 CB 1.108 10 residues pruned to eliminate duplicates Z: 6 5.913 1.916 0.231 0.797 1.000 0.600 CB 0.865 Z: 8 4.057 1.521 0.506 0.297 0.714 0.429 CB 1.175 Z: 7 11.902 1.980 0.760 0.715 0.833 0.500 CB 1.377 7 residues pruned to eliminate duplicates Z: 10 9.448 2.005 0.612 0.737 0.667 0.333 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 3.580 1.530 0.099 0.345 0.750 0.625 CB 1.187 Z: 9 3.846 1.671 0.396 0.913 1.000 0.875 CB 0.413 Z: 8 3.290 1.681 0.683 0.699 0.571 0.429 CB 0.641 8 residues pruned to eliminate duplicates Z: 10 4.683 1.878 0.153 0.487 0.667 0.333 CB 1.097 10 residues pruned to eliminate duplicates Z: 18 7.777 1.584 0.180 0.568 0.824 0.647 CB 1.147 24 residues pruned to eliminate duplicates Z: 6 6.762 1.510 0.485 0.874 1.000 1.000 N 0.981 6 residues pruned to eliminate duplicates Z: 7 3.259 1.572 0.131 0.529 1.000 0.500 CB 0.728 6 1.948 1.664 0.240 0.435 0.400 0.400 CB 1.129 ? Z: 7 2.645 1.542 0.048 0.700 1.000 0.500 CB 0.557 Z: 7 3.634 1.510 -0.170 0.782 1.000 0.833 N 0.924 Z: 6 2.873 1.458 0.288 0.458 0.600 0.400 N 1.191 Z: 6 4.893 1.654 0.580 0.436 0.800 0.400 CB 1.119 Z: 12 8.324 1.827 0.455 0.413 0.818 0.727 CB 1.265 Z: 7 5.262 1.929 0.364 0.368 0.833 0.667 CB 1.130 7 residues pruned to eliminate duplicates Z: 12 21.099 1.859 0.863 0.829 0.909 0.636 O 1.521 12 residues pruned to eliminate duplicates 6 1.585 1.276 0.329 0.435 0.600 0.400 CB 0.745 ? Z: 10 10.894 1.958 0.387 0.558 1.000 0.889 CB 1.264 Z: 7 2.225 1.395 0.456 0.236 0.667 0.333 O 0.912 Z: 6 10.400 1.901 0.573 0.736 1.000 0.600 N 1.259 7 residues pruned to eliminate duplicates Z: 9 5.625 1.861 0.300 0.483 0.625 0.500 N 1.338 9 residues pruned to eliminate duplicates Z: 6 3.506 1.499 0.162 0.612 0.800 0.600 CB 1.012 Z: 13 7.905 1.668 0.394 0.423 0.833 0.417 CB 1.275 Z: 10 8.063 1.859 0.263 0.542 1.000 0.444 CB 1.098 8 residues pruned to eliminate duplicates Z: 6 2.208 1.597 -0.116 0.408 0.800 0.200 CB 0.963 Z: 9 11.934 1.907 0.708 0.854 1.000 0.875 CB 0.956 9 residues pruned to eliminate duplicates Z: 8 7.199 1.887 0.235 0.576 0.857 0.714 N 1.266 8 residues pruned to eliminate duplicates Z: 9 11.608 1.687 0.762 0.728 0.875 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 13 7.413 1.481 0.475 0.827 1.000 0.750 O 0.739 13 residues pruned to eliminate duplicates Z: 6 3.437 1.574 0.683 0.298 0.600 0.400 N 1.211 Z: 8 7.542 1.997 0.024 0.877 1.000 1.000 CB 1.013 8 residues pruned to eliminate duplicates Z: 17 14.957 1.712 0.486 0.780 0.875 0.750 CB 1.312 13 residues pruned to eliminate duplicates Z: 8 10.496 1.880 0.962 0.608 0.714 0.714 CB 1.359 8 residues pruned to eliminate duplicates Z: 7 6.603 1.748 0.430 0.433 1.000 0.333 CB 1.156 Z: 8 2.314 1.554 0.143 0.211 0.571 0.429 N 1.212 Z: 6 3.518 1.699 0.257 0.246 1.000 0.800 CB 0.987 6 residues pruned to eliminate duplicates Z: 6 8.648 1.785 0.355 0.825 1.000 1.000 CB 1.207 6 residues pruned to eliminate duplicates Z: 8 3.639 1.605 0.362 0.454 0.714 0.714 N 0.924 Z: 11 3.114 1.455 0.209 0.322 0.800 0.400 CB 0.852 Z: 7 4.607 1.374 0.289 0.559 0.833 0.500 O 1.203 Z: 7 2.938 1.394 0.176 0.573 0.833 0.667 CB 0.819 Z: 6 4.865 1.301 0.907 0.616 0.800 0.600 CB 0.982 Z: 6 6.003 2.057 0.351 0.473 1.000 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 7 2.286 1.503 0.981 0.096 0.500 0.500 N 1.052 Z: 10 5.215 1.634 0.655 0.162 0.778 0.444 CB 1.248 Z: 12 9.575 1.770 0.314 0.878 0.727 0.545 CB 1.239 12 residues pruned to eliminate duplicates Z: 10 8.652 1.659 0.262 0.746 1.000 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 6 6.024 1.540 0.520 0.551 1.000 0.600 CB 1.095 Z: 6 3.247 1.582 0.076 0.491 1.000 0.800 CB 0.862 Z: 13 9.098 1.737 0.547 0.529 0.833 0.583 CB 1.140 Z: 6 4.967 1.738 0.357 0.642 0.800 0.800 CB 1.031 Z: 8 4.446 1.516 0.689 0.333 0.714 0.571 CB 1.102 Z: 13 12.178 1.849 0.269 0.771 1.000 0.583 CB 1.178 13 residues pruned to eliminate duplicates Z: 6 4.277 1.579 0.034 0.402 1.000 0.200 CB 1.299 Z: 6 5.423 1.505 0.562 0.695 1.000 0.600 N 0.864 Z: 6 2.880 1.774 0.225 0.413 0.800 0.800 CB 0.812 Z: 10 8.148 1.520 0.436 0.770 0.889 0.556 CB 1.103 10 residues pruned to eliminate duplicates Z: 6 4.251 1.540 0.212 0.474 1.000 0.600 CB 1.046 Z: 6 4.489 1.446 -0.047 0.692 1.000 0.600 CA 1.222 Z: 14 10.439 1.673 0.840 0.548 0.846 0.538 CB 1.060 14 residues pruned to eliminate duplicates Z: 7 3.061 1.289 0.338 0.498 0.833 0.833 CB 0.871 Z: 10 9.042 1.694 0.596 0.849 1.000 0.889 CB 0.826 7 residues pruned to eliminate duplicates Z: 6 7.922 1.811 0.587 0.513 1.000 0.200 CB 1.216 Z: 14 5.788 1.646 0.659 0.370 0.692 0.462 CB 0.976 6 residues pruned to eliminate duplicates Z: 9 4.229 1.519 0.399 0.463 1.000 0.500 CB 0.730 Z: 14 15.496 1.505 0.835 0.856 1.000 0.846 CB 1.148 14 residues pruned to eliminate duplicates Z: 14 12.627 1.688 0.441 0.760 0.846 0.769 N 1.351 14 residues pruned to eliminate duplicates Z: 12 2.824 1.388 -0.021 0.317 0.818 0.364 CB 0.937 Z: 19 8.533 1.837 0.438 0.402 0.778 0.611 CB 1.085 19 residues pruned to eliminate duplicates Z: 6 5.103 1.725 0.493 0.148 1.000 0.600 N 1.367 Z: 9 4.649 1.688 0.114 0.391 0.875 0.375 CB 1.122 8 residues pruned to eliminate duplicates Z: 9 12.781 1.760 0.549 0.894 1.000 0.875 CB 1.189 9 residues pruned to eliminate duplicates Z: 6 2.524 1.858 -0.029 0.297 0.600 0.400 CB 1.309 Z: 12 3.578 1.377 0.586 0.314 0.636 0.455 N 0.953 10 1.933 1.571 0.404 0.205 0.556 0.333 CB 0.746 ? Z: 6 3.499 1.484 0.762 0.719 0.800 0.800 CB 0.614 6 residues pruned to eliminate duplicates Z: 16 12.911 1.999 0.255 0.542 0.933 0.533 CB 1.366 16 residues pruned to eliminate duplicates 6 1.542 1.286 0.314 0.447 0.600 0.600 CB 0.718 ? Z: 6 2.925 1.703 -0.185 0.348 1.000 0.600 CB 1.112 5 residues pruned to eliminate duplicates Z: 9 5.637 1.681 0.459 0.305 0.875 0.500 N 1.153 9 residues pruned to eliminate duplicates Z: 9 3.712 1.525 0.340 0.308 0.750 0.625 CB 1.060 6 1.404 1.446 0.162 0.295 0.800 0.400 N 0.588 ? Z: 9 3.646 1.581 0.325 0.417 0.750 0.375 CB 0.894 9 residues pruned to eliminate duplicates Z: 7 4.313 1.656 0.298 0.496 0.667 0.500 N 1.234 7 residues pruned to eliminate duplicates Z: 9 4.429 1.425 0.468 0.378 0.750 0.625 CA 1.137 Z: 8 3.254 1.512 0.290 0.354 0.714 0.429 CB 1.033 Z: 14 11.134 1.678 0.426 0.800 0.923 0.615 CB 1.075 14 residues pruned to eliminate duplicates Z: 9 11.529 2.123 0.469 0.523 1.000 0.625 CB 1.277 10 residues pruned to eliminate duplicates Z: 15 8.228 1.814 0.313 0.388 0.714 0.357 CB 1.456 21 residues pruned to eliminate duplicates Z: 7 5.541 1.752 0.119 0.687 0.833 0.667 CB 1.166 Z: 8 4.890 1.775 0.357 0.773 0.714 0.571 CB 0.844 7 residues pruned to eliminate duplicates Z: 6 5.205 1.645 0.408 0.542 0.800 0.400 N 1.206 3 residues pruned to eliminate duplicates Z: 6 2.957 1.320 0.249 0.392 0.800 0.400 N 1.124 Z: 10 6.467 1.464 0.423 0.750 0.778 0.444 N 1.064 11 residues pruned to eliminate duplicates Z: 11 15.546 1.758 0.554 0.882 1.000 0.800 CB 1.302 12 residues pruned to eliminate duplicates Z: 7 4.160 1.544 0.215 0.668 1.000 0.667 CB 0.776 Z: 11 8.391 1.568 0.631 0.544 0.800 0.500 CB 1.243 8 residues pruned to eliminate duplicates Z: 8 2.996 1.513 0.438 0.211 0.571 0.286 N 1.280 Z: 9 2.195 1.519 -0.042 0.179 0.625 0.500 CB 1.256 Z: 8 3.435 1.430 0.385 0.386 0.857 0.286 CB 0.863 6 residues pruned to eliminate duplicates Z: 11 5.916 1.590 0.550 0.353 0.700 0.400 O 1.272 Z: 11 3.621 1.339 0.398 0.376 0.800 0.600 CB 0.872 Z: 7 5.976 1.652 0.175 0.525 1.000 0.667 CB 1.225 Z: 6 2.879 1.316 0.132 0.399 1.000 0.400 N 0.962 Z: 8 6.157 1.758 0.496 0.905 1.000 1.000 CB 0.630 Z: 8 7.315 1.715 0.436 0.903 1.000 0.857 CB 0.800 8 residues pruned to eliminate duplicates Z: 14 5.657 1.774 0.375 0.452 0.692 0.538 N 0.975 14 residues pruned to eliminate duplicates Z: 11 6.224 1.583 0.282 0.597 0.900 0.700 CB 0.983 17 residues pruned to eliminate duplicates Z: 7 5.384 1.809 0.613 0.495 0.667 0.333 CB 1.136 Z: 9 4.444 1.721 0.065 0.273 0.875 0.500 CB 1.268 8 residues pruned to eliminate duplicates Z: 8 2.858 1.628 0.211 0.274 0.714 0.286 CB 0.991 Z: 12 9.836 1.599 0.536 0.601 1.000 0.545 CB 1.098 Z: 6 3.879 1.584 1.043 0.298 0.600 0.600 C 1.120 Z: 7 14.766 1.823 0.787 0.798 1.000 1.000 O 1.426 Z: 12 20.735 1.879 0.783 0.816 0.909 0.909 CB 1.559 12 residues pruned to eliminate duplicates Z: 12 4.272 1.707 0.502 0.785 0.909 0.636 CB 0.430 6 residues pruned to eliminate duplicates Z: 6 5.686 1.843 0.316 0.632 1.000 0.800 CB 0.926 Z: 9 12.742 1.634 0.825 0.863 1.000 0.625 CB 1.109 9 residues pruned to eliminate duplicates Z: 9 4.296 1.581 0.129 0.408 0.750 0.500 CB 1.249 Z: 19 5.887 1.517 0.225 0.348 0.833 0.500 CB 1.056 Z: 6 5.963 1.708 0.397 0.683 0.800 0.800 O 1.180 Z: 7 2.617 1.578 -0.087 0.354 0.833 0.667 CB 1.042 Z: 7 4.776 1.110 0.874 0.811 0.833 0.333 CB 0.858 Z: 10 7.037 1.537 0.637 0.663 0.778 0.333 CB 1.031 Z: 8 2.610 1.539 0.057 0.278 0.714 0.286 CB 1.091 Z: 6 5.325 1.759 0.615 0.457 0.800 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 7 8.944 1.553 0.514 0.754 1.000 0.667 CB 1.238 Z: 8 5.062 1.815 0.365 0.369 0.714 0.429 CB 1.245 Z: 9 4.146 1.685 0.362 0.431 0.750 0.625 CB 0.915 Z: 6 3.284 1.916 0.427 0.682 1.000 0.800 CB 0.455 5 residues pruned to eliminate duplicates Z: 7 4.863 1.807 0.538 0.326 0.667 0.333 CB 1.296 Z: 10 10.767 1.600 0.744 0.848 1.000 0.667 CB 0.955 10 residues pruned to eliminate duplicates Z: 6 4.828 1.543 0.218 0.588 1.000 0.400 N 1.055 Z: 14 12.286 1.886 0.784 0.627 0.846 0.538 CB 1.062 14 residues pruned to eliminate duplicates 6 1.701 1.268 0.251 0.494 0.800 0.800 CB 0.603 ? Z: 6 3.611 1.711 0.270 0.805 0.600 0.600 CB 0.949 6 1.061 1.271 -0.035 0.296 0.600 0.600 CB 0.811 ? 6 1.328 1.265 0.023 0.238 0.600 0.200 CB 1.036 ? Z: 11 6.443 1.812 0.495 0.398 0.800 0.500 N 1.048 11 residues pruned to eliminate duplicates Z: 6 3.524 1.327 0.430 0.534 0.800 0.800 C 1.004 Z: 8 4.994 1.754 0.343 0.379 0.714 0.429 CB 1.277 8 residues pruned to eliminate duplicates Z: 7 5.023 1.578 0.364 0.705 1.000 0.667 CB 0.791 Z: 11 3.138 1.262 0.218 0.334 0.900 0.500 CB 0.861 Z: 14 3.957 1.720 0.639 0.412 0.692 0.615 CB 0.617 7 1.814 1.596 0.322 0.245 0.667 0.333 CB 0.707 ? Z: 13 16.571 1.915 0.446 0.886 1.000 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 8 2.621 1.447 -0.309 0.579 0.857 0.714 CB 1.072 Z: 10 3.913 1.699 0.148 0.458 0.889 0.667 CB 0.785 Z: 13 9.220 1.896 0.269 0.340 0.917 0.667 CB 1.437 15 residues pruned to eliminate duplicates Z: 7 3.404 1.290 0.103 0.480 1.000 0.833 N 0.996 Z: 10 4.814 1.792 0.092 0.349 0.778 0.444 CB 1.242 6 1.309 1.508 0.259 0.100 0.600 0.400 CB 0.857 ? Z: 12 2.825 1.489 0.367 0.182 0.636 0.364 CB 0.965 Z: 6 5.941 1.682 0.201 0.690 1.000 0.800 CB 1.105 Z: 7 3.435 1.744 0.247 0.294 0.667 0.333 N 1.217 7 residues pruned to eliminate duplicates Z: 8 3.280 1.495 0.212 0.479 0.714 0.571 CB 0.978 Z: 11 4.371 1.458 0.520 0.334 0.700 0.400 N 1.068 Z: 6 2.628 1.050 0.614 0.559 0.800 0.200 O 0.819 Z: 6 3.090 1.499 0.202 0.398 0.800 0.400 CB 1.068 6 1.977 1.232 0.708 0.296 0.600 0.400 CB 0.879 ? Z: 7 13.118 1.958 0.638 0.578 1.000 0.667 CB 1.549 9 residues pruned to eliminate duplicates Z: 10 3.733 1.774 -0.026 0.752 0.667 0.667 CB 0.863 9 residues pruned to eliminate duplicates Z: 10 6.659 1.672 0.230 0.449 0.889 0.444 CB 1.280 10 residues pruned to eliminate duplicates Z: 8 2.205 1.279 0.388 0.307 0.714 0.571 CA 0.815 Z: 8 4.585 1.362 0.496 0.454 0.857 0.429 CB 1.040 Z: 14 14.497 1.585 0.712 0.823 0.923 0.538 N 1.214 14 residues pruned to eliminate duplicates Z: 6 6.438 1.916 0.403 0.598 1.000 0.600 CB 0.975 5 residues pruned to eliminate duplicates Z: 8 2.189 1.493 0.772 0.214 0.714 0.429 CB 0.613 Z: 7 2.393 1.484 0.340 0.330 0.667 0.333 O 0.888 Z: 8 4.287 1.490 0.308 0.467 0.857 0.286 CB 1.003 Z: 15 4.319 1.758 0.083 0.319 0.786 0.571 CB 0.942 6 residues pruned to eliminate duplicates Z: 15 10.787 1.583 0.683 0.774 0.857 0.500 CB 0.991 14 residues pruned to eliminate duplicates Z: 13 3.550 1.498 0.419 0.347 0.750 0.667 CB 0.759 Z: 11 7.325 1.920 0.348 0.500 0.800 0.300 CB 1.118 11 residues pruned to eliminate duplicates Z: 11 9.121 1.918 0.395 0.515 0.900 0.500 CB 1.180 10 residues pruned to eliminate duplicates Z: 12 7.197 1.593 0.393 0.534 0.909 0.545 CB 1.041 12 residues pruned to eliminate duplicates Z: 7 5.768 1.850 0.205 0.384 0.833 0.500 CB 1.434 Z: 6 2.829 1.384 0.758 0.464 0.600 0.400 CB 0.899 Z: 6 3.756 1.531 -0.003 0.786 1.000 0.800 CB 0.855 6 1.247 1.186 0.162 0.284 0.800 0.400 N 0.646 ? Z: 6 6.524 1.804 0.501 0.668 1.000 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 12 11.745 1.724 0.718 0.628 0.909 0.636 CB 1.165 15 residues pruned to eliminate duplicates Z: 8 4.114 1.375 0.561 0.313 0.857 0.143 CB 1.040 Z: 11 2.827 1.436 0.311 0.094 0.700 0.400 CB 1.141 Z: 6 2.628 1.461 -0.168 0.463 1.000 0.400 CB 1.003 Z: 7 2.614 1.578 0.291 0.266 0.667 0.333 O 1.026 Z: 6 3.840 1.433 0.931 0.416 0.600 0.400 CB 1.129 Z: 10 5.260 1.636 0.059 0.528 1.000 0.667 CB 0.985 Using tripeptides from previous cycle as seeds Z: 7 6.060 1.705 0.587 0.503 1.000 0.667 CB 0.912 7 residues pruned to eliminate duplicates Z: 7 4.820 1.778 0.549 0.432 0.667 0.667 N 1.150 7 residues pruned to eliminate duplicates Z: 10 14.048 1.767 0.508 0.778 1.000 0.444 N 1.375 10 residues pruned to eliminate duplicates Z: 9 11.380 1.724 0.417 0.688 1.000 0.375 CB 1.387 9 residues pruned to eliminate duplicates Z: 10 12.121 1.749 0.656 0.726 0.889 0.333 CB 1.280 10 residues pruned to eliminate duplicates Z: 9 12.031 1.757 0.666 0.751 0.875 0.250 O 1.327 9 residues pruned to eliminate duplicates Z: 9 8.536 1.741 0.650 0.676 0.750 0.375 CB 1.191 9 residues pruned to eliminate duplicates Z: 17 8.900 1.648 0.377 0.529 0.750 0.125 N 1.271 17 residues pruned to eliminate duplicates Z: 7 4.104 1.474 0.660 0.369 0.833 0.333 CB 0.945 7 residues pruned to eliminate duplicates Z: 6 4.230 1.771 0.015 0.422 0.800 0.800 N 1.427 6 residues pruned to eliminate duplicates Z: 6 3.332 1.749 -0.200 0.417 0.800 0.600 N 1.450 Z: 10 12.682 1.678 0.584 0.838 1.000 0.778 CB 1.188 10 residues pruned to eliminate duplicates Z: 10 9.453 1.716 0.376 0.581 1.000 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 12 11.308 1.731 0.528 0.655 1.000 0.818 CB 1.116 12 residues pruned to eliminate duplicates Z: 13 11.135 1.713 0.600 0.622 1.000 0.833 CB 1.045 13 residues pruned to eliminate duplicates Z: 14 8.783 1.645 0.571 0.531 0.846 0.615 CB 1.081 14 residues pruned to eliminate duplicates Z: 13 10.455 1.693 0.641 0.587 1.000 0.833 CB 1.000 13 residues pruned to eliminate duplicates Z: 16 6.858 1.623 0.468 0.463 0.867 0.667 CB 0.891 16 residues pruned to eliminate duplicates Z: 13 8.831 1.791 0.576 0.488 0.750 0.500 CB 1.219 13 residues pruned to eliminate duplicates Z: 10 10.328 1.891 0.771 0.485 0.778 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 8 8.237 2.113 0.414 0.458 0.714 0.286 CB 1.523 8 residues pruned to eliminate duplicates Z: 9 10.179 1.970 0.553 0.527 0.875 0.750 CB 1.308 9 residues pruned to eliminate duplicates Z: 8 10.374 2.021 0.369 0.580 0.857 0.429 N 1.531 8 residues pruned to eliminate duplicates Z: 11 10.190 1.841 0.491 0.428 0.900 0.400 O 1.405 11 residues pruned to eliminate duplicates Z: 8 7.919 2.070 0.467 0.553 0.714 0.571 N 1.311 8 residues pruned to eliminate duplicates Z: 7 3.535 1.727 0.551 0.251 0.667 0.333 CB 1.076 4 residues pruned to eliminate duplicates 6 0.729 1.435 0.543 0.243 0.600 0.200 CB 0.331 ? Z: 6 5.750 1.592 0.666 0.413 0.800 0.400 CB 1.327 6 residues pruned to eliminate duplicates Z: 17 9.911 1.984 0.291 0.443 0.812 0.688 CB 1.262 17 residues pruned to eliminate duplicates Z: 11 3.989 1.973 0.075 0.330 0.600 0.400 CB 1.194 11 residues pruned to eliminate duplicates Z: 14 10.429 2.013 0.261 0.536 0.923 0.462 CB 1.192 14 residues pruned to eliminate duplicates Z: 17 10.452 1.916 0.518 0.483 0.812 0.562 CB 1.124 17 residues pruned to eliminate duplicates Z: 14 11.836 1.988 0.402 0.446 0.923 0.615 CB 1.348 14 residues pruned to eliminate duplicates Z: 16 13.509 1.983 0.452 0.461 0.867 0.667 CB 1.454 16 residues pruned to eliminate duplicates Z: 16 11.198 1.981 0.484 0.385 0.800 0.533 CB 1.390 16 residues pruned to eliminate duplicates Z: 17 12.470 2.002 0.256 0.427 0.938 0.500 CB 1.427 17 residues pruned to eliminate duplicates Z: 9 10.540 1.952 0.440 0.503 0.875 0.625 CB 1.510 9 residues pruned to eliminate duplicates Z: 6 5.535 1.655 0.431 0.476 1.000 0.800 N 1.071 6 residues pruned to eliminate duplicates 6 1.913 1.527 -0.016 0.314 0.800 0.200 CB 0.874 ? Z: 8 3.903 1.570 0.511 0.311 0.714 0.571 CB 1.073 Z: 9 16.336 1.904 0.963 0.681 0.875 0.500 N 1.495 8 residues pruned to eliminate duplicates Z: 13 22.806 1.901 0.812 0.835 1.000 0.833 CB 1.431 13 residues pruned to eliminate duplicates Z: 14 21.464 1.796 0.762 0.739 1.000 0.692 CB 1.518 14 residues pruned to eliminate duplicates Z: 13 22.874 1.882 0.767 0.778 1.000 0.750 CB 1.555 13 residues pruned to eliminate duplicates Z: 12 18.956 1.912 1.130 0.594 0.818 0.545 N 1.569 10 residues pruned to eliminate duplicates Z: 11 24.675 2.086 0.834 0.840 0.900 0.700 CB 1.690 11 residues pruned to eliminate duplicates Z: 16 12.175 1.785 0.605 0.545 0.800 0.733 CB 1.312 16 residues pruned to eliminate duplicates Z: 12 22.162 1.887 0.794 0.816 1.000 0.727 O 1.499 12 residues pruned to eliminate duplicates Z: 14 14.998 1.847 0.635 0.576 0.846 0.538 N 1.512 14 residues pruned to eliminate duplicates Z: 13 17.067 1.905 0.784 0.610 0.833 0.583 O 1.567 13 residues pruned to eliminate duplicates Z: 7 7.166 1.803 0.486 0.701 0.667 0.667 N 1.363 8 residues pruned to eliminate duplicates Z: 10 8.250 1.746 0.546 0.809 0.556 0.333 N 1.401 8 residues pruned to eliminate duplicates Z: 9 8.434 1.778 0.768 0.776 0.625 0.500 N 1.189 9 residues pruned to eliminate duplicates Z: 9 7.400 1.662 0.700 0.597 0.750 0.375 N 1.126 8 residues pruned to eliminate duplicates Z: 8 15.351 1.782 0.750 0.880 1.000 0.429 N 1.348 10 residues pruned to eliminate duplicates Z: 9 10.200 1.686 0.553 0.804 0.875 0.375 N 1.207 8 residues pruned to eliminate duplicates Z: 6 4.977 1.350 0.742 0.435 1.000 0.800 CB 1.012 Z: 10 7.161 1.487 0.352 0.628 0.889 0.667 N 1.184 14 residues pruned to eliminate duplicates Z: 7 5.739 1.589 0.266 0.780 0.833 0.833 O 1.091 6 residues pruned to eliminate duplicates Z: 7 3.708 1.612 0.351 0.695 0.500 0.333 O 1.163 7 residues pruned to eliminate duplicates Z: 11 6.967 1.593 0.584 0.429 1.000 0.300 CB 0.940 7 residues pruned to eliminate duplicates Z: 6 4.598 1.407 0.269 0.573 1.000 1.000 O 1.073 Z: 8 3.997 1.524 0.697 0.248 0.714 0.143 O 1.093 Z: 6 3.696 1.555 0.489 0.431 1.000 0.800 CB 0.767 5 residues pruned to eliminate duplicates Z: 12 18.666 1.989 0.933 0.892 1.000 0.727 CB 1.051 12 residues pruned to eliminate duplicates Z: 12 14.740 2.025 0.593 0.866 0.909 0.818 CB 1.110 13 residues pruned to eliminate duplicates Z: 13 21.622 1.971 0.722 0.916 1.000 0.833 CB 1.299 12 residues pruned to eliminate duplicates Z: 13 13.526 1.966 0.595 0.774 0.833 0.750 CB 1.173 13 residues pruned to eliminate duplicates Z: 15 10.637 2.005 0.575 0.539 0.786 0.357 CB 1.103 15 residues pruned to eliminate duplicates Z: 12 16.154 2.024 0.729 0.689 0.909 0.727 CB 1.287 12 residues pruned to eliminate duplicates Z: 11 13.858 2.123 0.706 0.595 0.800 0.500 CB 1.382 11 residues pruned to eliminate duplicates Z: 12 12.184 2.108 0.735 0.532 0.727 0.455 CB 1.339 12 residues pruned to eliminate duplicates Z: 12 11.335 2.054 0.799 0.547 0.727 0.455 CB 1.215 12 residues pruned to eliminate duplicates Z: 12 7.278 1.766 0.692 0.380 0.727 0.455 N 1.148 12 residues pruned to eliminate duplicates Z: 14 10.983 1.728 0.815 0.444 0.692 0.385 N 1.486 10 residues pruned to eliminate duplicates Z: 6 5.481 1.284 0.890 0.411 1.000 0.600 N 1.108 6 residues pruned to eliminate duplicates Z: 17 10.212 1.818 0.614 0.373 0.812 0.312 CB 1.226 23 residues pruned to eliminate duplicates Z: 6 2.309 1.534 0.825 0.100 0.600 0.600 CB 1.024 Z: 6 3.832 1.642 0.594 0.293 0.800 0.400 CB 1.032 6 residues pruned to eliminate duplicates Z: 16 7.496 1.952 0.440 0.450 0.733 0.467 CB 0.989 16 residues pruned to eliminate duplicates Z: 10 10.534 1.967 0.490 0.637 0.889 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 9 12.200 2.036 0.768 0.543 0.875 0.625 CB 1.313 22 residues pruned to eliminate duplicates Z: 6 2.537 1.400 0.545 0.124 0.800 0.600 CA 1.052 6 residues pruned to eliminate duplicates Z: 14 17.364 1.986 0.547 0.677 0.846 0.538 CB 1.575 34 residues pruned to eliminate duplicates Z: 11 9.114 1.863 0.203 0.617 0.800 0.700 O 1.440 11 residues pruned to eliminate duplicates Z: 13 9.134 1.875 0.346 0.459 0.750 0.417 CB 1.452 13 residues pruned to eliminate duplicates Z: 11 16.234 2.004 0.554 0.609 0.900 0.600 CB 1.651 11 residues pruned to eliminate duplicates Z: 11 16.441 1.900 0.820 0.592 1.000 0.400 CB 1.377 11 residues pruned to eliminate duplicates Z: 10 12.244 1.959 0.525 0.547 0.889 0.667 O 1.468 10 residues pruned to eliminate duplicates Z: 17 9.581 1.772 0.563 0.400 0.688 0.312 CB 1.398 17 residues pruned to eliminate duplicates Z: 17 12.211 1.846 0.583 0.586 0.812 0.312 CB 1.183 17 residues pruned to eliminate duplicates Z: 16 14.778 1.966 0.497 0.601 0.933 0.467 CB 1.262 16 residues pruned to eliminate duplicates Z: 6 9.291 1.832 0.621 0.710 1.000 0.600 CB 1.156 6 residues pruned to eliminate duplicates Z: 14 9.088 1.824 0.420 0.414 0.846 0.308 CB 1.258 14 residues pruned to eliminate duplicates Z: 14 11.009 1.849 0.508 0.706 0.769 0.538 CB 1.180 16 residues pruned to eliminate duplicates Z: 8 7.155 1.749 0.606 0.774 0.714 0.286 CB 1.058 8 residues pruned to eliminate duplicates Z: 8 8.782 2.057 0.119 0.579 1.000 0.571 CB 1.335 18 residues pruned to eliminate duplicates Z: 11 6.514 1.917 0.380 0.510 0.800 0.400 CB 0.964 9 residues pruned to eliminate duplicates Z: 6 7.921 1.826 0.333 0.402 1.000 0.400 O 1.613 6 residues pruned to eliminate duplicates Z: 8 9.301 2.078 0.237 0.557 0.857 0.429 CB 1.510 8 residues pruned to eliminate duplicates Z: 10 8.268 1.950 0.434 0.471 0.889 0.333 CB 1.142 10 residues pruned to eliminate duplicates Z: 6 3.497 1.459 0.535 0.447 0.800 0.600 CB 0.922 Z: 6 6.114 1.411 0.953 0.495 1.000 0.400 N 0.997 6 residues pruned to eliminate duplicates Z: 8 9.760 1.897 0.551 0.573 0.857 0.571 CB 1.364 8 residues pruned to eliminate duplicates Z: 7 11.176 1.923 0.621 0.651 0.833 0.667 N 1.526 7 residues pruned to eliminate duplicates Z: 10 10.914 1.799 0.562 0.753 0.889 0.778 CB 1.162 10 residues pruned to eliminate duplicates Z: 12 4.682 1.786 0.265 0.372 0.727 0.364 CB 0.985 Z: 9 9.869 1.753 0.586 0.784 0.875 0.250 CB 1.117 14 residues pruned to eliminate duplicates Z: 11 7.120 1.564 0.272 0.709 0.900 0.600 CB 1.041 11 residues pruned to eliminate duplicates Z: 15 10.598 1.783 0.690 0.463 0.857 0.429 CB 1.139 15 residues pruned to eliminate duplicates Z: 9 9.574 1.726 0.339 0.807 0.875 0.750 CB 1.280 10 residues pruned to eliminate duplicates Z: 9 9.177 1.642 0.618 0.853 1.000 0.750 CB 0.903 9 residues pruned to eliminate duplicates Z: 11 9.796 1.842 0.516 0.654 0.800 0.700 CB 1.202 11 residues pruned to eliminate duplicates Z: 6 2.728 1.593 0.441 0.412 0.600 0.400 CB 0.971 Z: 9 7.891 1.589 0.734 0.785 0.875 0.625 CB 0.901 13 residues pruned to eliminate duplicates Z: 7 4.014 1.583 0.183 0.598 0.833 0.333 CB 0.956 Z: 13 11.194 1.887 0.286 0.671 0.833 0.667 CB 1.365 13 residues pruned to eliminate duplicates Z: 15 8.632 1.885 0.267 0.475 0.714 0.500 CB 1.388 15 residues pruned to eliminate duplicates Z: 15 9.478 1.815 0.248 0.504 0.857 0.357 CB 1.299 13 residues pruned to eliminate duplicates Z: 12 9.181 1.951 0.113 0.664 0.818 0.364 CB 1.339 12 residues pruned to eliminate duplicates Z: 19 9.014 1.869 0.208 0.434 0.722 0.389 CB 1.395 16 residues pruned to eliminate duplicates Z: 13 9.191 1.832 0.186 0.715 0.833 0.750 CB 1.206 13 residues pruned to eliminate duplicates Z: 7 8.970 2.027 0.272 0.733 0.833 0.500 CB 1.383 7 residues pruned to eliminate duplicates Z: 13 6.647 1.865 0.275 0.469 0.667 0.500 CB 1.249 13 residues pruned to eliminate duplicates Z: 8 10.687 1.973 0.372 0.652 1.000 0.571 N 1.296 8 residues pruned to eliminate duplicates Z: 13 7.669 1.814 0.472 0.539 0.750 0.500 N 1.064 13 residues pruned to eliminate duplicates Z: 10 5.990 1.667 0.273 0.467 0.889 0.222 CB 1.095 10 residues pruned to eliminate duplicates Z: 18 13.976 1.820 0.474 0.598 0.941 0.588 CB 1.223 18 residues pruned to eliminate duplicates Z: 15 14.751 1.944 0.632 0.646 0.929 0.786 CB 1.167 15 residues pruned to eliminate duplicates Z: 15 14.087 1.964 0.387 0.684 0.929 0.714 CB 1.256 15 residues pruned to eliminate duplicates Z: 15 15.163 1.938 0.600 0.669 0.929 0.786 CB 1.204 15 residues pruned to eliminate duplicates Z: 26 13.084 1.773 0.560 0.395 0.960 0.560 CB 1.101 22 residues pruned to eliminate duplicates Z: 15 20.338 1.903 0.714 0.822 1.000 0.643 CB 1.260 16 residues pruned to eliminate duplicates Z: 13 16.567 1.946 0.470 0.831 1.000 0.750 CB 1.255 13 residues pruned to eliminate duplicates Z: 24 15.058 1.887 0.454 0.539 0.870 0.609 CB 1.266 24 residues pruned to eliminate duplicates Z: 17 11.269 1.804 0.420 0.533 0.875 0.438 CB 1.217 17 residues pruned to eliminate duplicates Z: 15 18.039 1.946 0.695 0.649 1.000 0.643 CB 1.272 15 residues pruned to eliminate duplicates Z: 21 16.277 1.810 0.469 0.724 0.950 0.750 CB 1.178 21 residues pruned to eliminate duplicates Z: 15 17.535 1.878 0.675 0.788 1.000 0.857 CB 1.157 15 residues pruned to eliminate duplicates Z: 7 4.860 2.015 0.090 0.247 0.833 0.667 CB 1.452 7 residues pruned to eliminate duplicates Z: 7 5.219 1.880 0.289 0.242 0.833 0.500 CB 1.421 7 residues pruned to eliminate duplicates Z: 6 4.585 2.002 0.328 0.201 0.800 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 7 3.484 1.929 0.319 0.272 0.833 0.500 CB 0.869 7 residues pruned to eliminate duplicates Z: 8 7.741 1.783 0.861 0.288 0.857 0.714 N 1.305 8 residues pruned to eliminate duplicates Z: 10 18.825 1.881 0.639 0.865 1.000 0.778 CB 1.491 10 residues pruned to eliminate duplicates Z: 9 12.452 1.715 0.408 0.876 1.000 0.875 CB 1.324 9 residues pruned to eliminate duplicates Z: 7 13.659 2.080 0.671 0.746 0.833 0.833 CB 1.545 7 residues pruned to eliminate duplicates Z: 9 9.870 1.924 0.442 0.724 0.875 0.875 CB 1.174 9 residues pruned to eliminate duplicates Z: 8 14.221 1.999 0.488 0.802 1.000 0.714 CB 1.388 8 residues pruned to eliminate duplicates Z: 9 9.681 1.917 0.446 0.727 0.875 0.875 CB 1.150 9 residues pruned to eliminate duplicates Z: 8 17.721 2.004 0.758 0.821 1.000 0.857 CB 1.439 8 residues pruned to eliminate duplicates 6 1.750 1.548 0.382 0.100 1.000 0.400 CB 0.610 ? Z: 6 3.496 1.676 0.345 0.100 1.000 0.000 N 1.156 Z: 15 14.374 1.657 0.520 0.773 0.929 0.643 CB 1.290 15 residues pruned to eliminate duplicates Z: 15 12.035 1.641 0.507 0.706 0.929 0.571 CB 1.161 15 residues pruned to eliminate duplicates Z: 11 11.664 1.644 0.535 0.595 1.000 0.300 O 1.334 11 residues pruned to eliminate duplicates Z: 16 12.761 1.677 0.498 0.631 0.867 0.600 CB 1.338 16 residues pruned to eliminate duplicates Z: 11 12.315 1.773 0.403 0.770 1.000 0.600 CB 1.233 11 residues pruned to eliminate duplicates Z: 16 8.499 1.650 0.349 0.647 0.800 0.400 CB 1.075 16 residues pruned to eliminate duplicates Z: 12 10.134 1.707 0.465 0.681 0.818 0.273 O 1.265 12 residues pruned to eliminate duplicates Z: 14 16.027 1.708 0.563 0.811 0.923 0.769 CB 1.376 14 residues pruned to eliminate duplicates Z: 12 10.038 1.715 0.430 0.640 0.818 0.545 CB 1.323 12 residues pruned to eliminate duplicates Z: 15 13.141 1.704 0.557 0.668 0.857 0.571 CB 1.323 16 residues pruned to eliminate duplicates Z: 13 11.975 1.693 0.495 0.805 0.833 0.417 O 1.257 13 residues pruned to eliminate duplicates Z: 9 15.296 2.077 0.405 0.820 0.875 0.750 CB 1.605 9 residues pruned to eliminate duplicates Z: 10 11.603 1.890 0.124 0.684 1.000 0.556 O 1.538 10 residues pruned to eliminate duplicates Z: 11 8.873 1.907 0.388 0.588 0.800 0.600 N 1.217 11 residues pruned to eliminate duplicates Z: 11 7.759 1.906 0.541 0.614 0.700 0.500 N 1.071 11 residues pruned to eliminate duplicates Z: 12 10.847 1.926 0.496 0.588 0.818 0.545 N 1.275 12 residues pruned to eliminate duplicates Z: 11 11.280 1.973 0.606 0.572 0.700 0.400 CB 1.499 11 residues pruned to eliminate duplicates Z: 8 7.157 2.048 0.343 0.585 0.714 0.286 N 1.269 8 residues pruned to eliminate duplicates Z: 12 9.279 1.861 0.356 0.593 0.818 0.455 CB 1.241 10 residues pruned to eliminate duplicates Z: 9 8.797 1.859 0.545 0.817 0.750 0.625 CB 1.096 11 residues pruned to eliminate duplicates Z: 11 9.358 1.818 0.615 0.734 0.700 0.500 N 1.167 11 residues pruned to eliminate duplicates Z: 7 5.738 1.640 0.747 0.300 1.000 0.333 CB 1.023 Z: 8 7.541 1.945 0.315 0.558 1.000 0.571 CB 1.054 7 residues pruned to eliminate duplicates Z: 9 5.614 1.948 0.474 0.471 1.000 0.750 CB 0.711 9 residues pruned to eliminate duplicates Z: 11 6.815 1.793 0.438 0.420 0.800 0.400 CB 1.135 10 residues pruned to eliminate duplicates Z: 6 4.161 1.465 0.611 0.254 0.800 0.400 N 1.307 Z: 6 3.832 1.453 0.661 0.258 0.800 0.400 N 1.172 6 residues pruned to eliminate duplicates Z: 6 3.287 1.809 0.147 0.162 0.800 0.400 CB 1.337 6 residues pruned to eliminate duplicates Z: 6 3.771 1.757 0.182 0.345 0.800 0.200 CB 1.202 6 residues pruned to eliminate duplicates Z: 13 6.824 1.492 0.383 0.771 0.917 0.417 CB 0.820 Z: 11 7.585 1.584 0.649 0.697 0.900 0.400 CB 0.852 11 residues pruned to eliminate duplicates Z: 11 5.504 1.612 0.733 0.589 0.700 0.300 CB 0.818 11 residues pruned to eliminate duplicates Z: 9 6.540 1.737 0.793 0.518 0.750 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 9 3.557 1.696 0.248 0.592 0.875 0.375 CB 0.622 9 residues pruned to eliminate duplicates Z: 11 5.561 1.606 0.534 0.564 0.900 0.500 CB 0.745 11 residues pruned to eliminate duplicates Z: 9 4.441 1.729 0.512 0.551 0.750 0.625 CB 0.762 9 residues pruned to eliminate duplicates Z: 10 11.556 2.097 0.388 0.608 0.889 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 10 17.403 1.999 0.582 0.714 1.000 0.889 CB 1.512 10 residues pruned to eliminate duplicates Z: 6 3.838 1.665 0.453 0.276 0.800 0.400 N 1.143 6 residues pruned to eliminate duplicates Z: 11 13.918 1.992 0.952 0.571 0.900 0.800 CB 1.175 11 residues pruned to eliminate duplicates Z: 9 15.321 2.148 0.545 0.636 1.000 0.875 CB 1.436 9 residues pruned to eliminate duplicates Z: 14 11.364 1.867 0.668 0.407 0.846 0.538 CB 1.319 13 residues pruned to eliminate duplicates Z: 6 4.620 1.456 0.335 0.470 1.000 1.000 N 1.095 Z: 6 2.218 1.463 0.739 0.100 0.600 0.000 CA 1.083 6 residues pruned to eliminate duplicates Z: 10 5.372 1.804 0.391 0.293 0.667 0.222 CB 1.350 10 residues pruned to eliminate duplicates Z: 13 10.204 1.868 0.488 0.432 0.833 0.500 CB 1.363 19 residues pruned to eliminate duplicates Z: 15 13.158 1.888 0.186 0.773 0.929 0.571 CB 1.329 16 residues pruned to eliminate duplicates Z: 14 11.150 1.880 0.427 0.550 0.769 0.308 CB 1.427 14 residues pruned to eliminate duplicates Z: 13 11.918 1.907 0.531 0.638 0.833 0.500 CB 1.242 13 residues pruned to eliminate duplicates Z: 13 6.783 1.839 0.302 0.654 0.750 0.583 CB 0.945 13 residues pruned to eliminate duplicates Z: 13 11.788 1.888 0.341 0.751 0.833 0.583 O 1.289 13 residues pruned to eliminate duplicates Z: 15 10.691 1.820 0.257 0.665 0.857 0.500 CB 1.250 15 residues pruned to eliminate duplicates Z: 14 13.718 1.887 0.429 0.737 0.923 0.538 CB 1.236 14 residues pruned to eliminate duplicates Z: 16 13.787 1.743 0.537 0.723 0.867 0.667 CB 1.254 14 residues pruned to eliminate duplicates Z: 16 14.961 1.745 0.444 0.778 0.933 0.600 O 1.285 17 residues pruned to eliminate duplicates Z: 15 12.841 1.860 0.461 0.793 0.786 0.571 CB 1.243 16 residues pruned to eliminate duplicates Z: 15 15.707 1.823 0.420 0.770 0.929 0.857 CB 1.376 16 residues pruned to eliminate duplicates Z: 13 14.157 1.956 0.368 0.795 1.000 0.583 CB 1.180 13 residues pruned to eliminate duplicates Z: 10 11.369 1.984 0.570 0.549 0.778 0.667 CB 1.491 10 residues pruned to eliminate duplicates Z: 13 14.037 1.975 0.457 0.624 0.917 0.667 CB 1.367 11 residues pruned to eliminate duplicates Z: 11 21.544 2.117 0.327 0.869 1.000 0.800 CB 1.771 22 residues pruned to eliminate duplicates Z: 10 22.530 2.204 0.360 0.855 1.000 0.889 N 1.849 11 residues pruned to eliminate duplicates Z: 11 18.069 2.111 0.308 0.774 0.900 0.700 O 1.805 11 residues pruned to eliminate duplicates Z: 13 15.542 1.945 0.456 0.740 0.833 0.667 CB 1.533 13 residues pruned to eliminate duplicates Z: 9 16.851 2.239 0.680 0.671 0.875 0.625 CB 1.546 9 residues pruned to eliminate duplicates Z: 12 18.634 2.005 0.831 0.812 0.727 0.636 CB 1.604 12 residues pruned to eliminate duplicates Z: 8 5.426 1.747 0.987 0.560 0.571 0.286 N 0.976 8 residues pruned to eliminate duplicates Z: 7 3.550 1.655 -0.013 0.415 0.833 0.667 CB 1.164 Z: 9 9.280 1.903 0.595 0.712 0.625 0.500 CB 1.428 9 residues pruned to eliminate duplicates Z: 11 10.332 1.873 0.423 0.671 0.800 0.400 N 1.308 9 residues pruned to eliminate duplicates Z: 10 13.411 1.851 0.577 0.825 0.889 0.667 N 1.301 10 residues pruned to eliminate duplicates Z: 10 12.963 1.942 0.477 0.707 0.889 0.667 CB 1.405 11 residues pruned to eliminate duplicates Z: 10 14.217 1.951 0.463 0.813 0.889 0.556 CB 1.422 10 residues pruned to eliminate duplicates Z: 10 16.275 1.866 0.407 0.846 1.000 0.778 N 1.535 10 residues pruned to eliminate duplicates Z: 9 8.427 1.865 0.317 0.711 0.750 0.625 CB 1.336 9 residues pruned to eliminate duplicates Z: 6 3.782 1.569 0.587 0.576 0.600 0.400 CB 1.053 6 residues pruned to eliminate duplicates Z: 14 5.193 1.442 0.550 0.353 0.769 0.308 N 0.981 4 residues pruned to eliminate duplicates 6 0.912 1.321 0.190 0.127 0.800 0.200 CB 0.517 ? Z: 6 2.063 1.378 0.711 0.356 0.600 0.200 N 0.763 Z: 6 5.674 1.875 0.135 0.296 1.000 0.400 N 1.498 6 residues pruned to eliminate duplicates Z: 7 6.192 1.751 0.320 0.521 0.833 0.667 CB 1.285 7 residues pruned to eliminate duplicates Z: 13 10.522 1.964 0.342 0.441 0.833 0.583 N 1.469 13 residues pruned to eliminate duplicates 6 1.462 1.433 0.123 0.147 0.600 0.400 O 1.046 ? 491 residues left after pruning, divided into chains as follows: A: 12 B: 9 C: 6 D: 6 E: 13 F: 7 G: 6 H: 14 I: 8 J: 9 K: 6 L: 7 M: 12 N: 8 O: 8 P: 6 Q: 9 R: 17 S: 14 T: 9 U: 6 V: 15 W: 6 X: 11 Y: 13 Z: 18 Z: 16 Z: 8 Z: 16 Z: 19 Z: 10 Z: 6 Z: 16 Z: 12 Z: 11 Z: 6 Z: 13 Z: 16 Z: 17 Z: 15 Z: 10 Z: 12 Z: 6 Z: 13 Z: 14 CC for partial structure against native data = 17.79 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.509, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.581, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.642, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.643, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4187 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 964 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.208 1.912 0.680 0.854 1.000 0.917 CB 1.209 B: 8 10.712 1.979 0.178 0.726 0.857 0.571 CB 1.654 C: 12 30.773 2.162 0.787 0.821 1.000 0.727 CB 1.818 D: 16 12.376 1.986 0.412 0.448 0.867 0.467 CB 1.387 E: 9 9.883 1.765 0.664 0.715 0.875 0.875 CB 1.119 F: 11 8.195 2.069 0.493 0.452 0.700 0.500 CB 1.259 G: 12 14.580 1.891 0.343 0.833 1.000 0.818 CB 1.299 8 residues pruned to eliminate duplicates H: 8 13.306 1.814 1.010 0.842 1.000 0.857 CB 1.027 8 residues pruned to eliminate duplicates I: 9 3.999 1.954 0.081 0.467 0.750 0.500 CB 0.924 J: 13 15.916 1.799 0.915 0.851 0.750 0.667 CB 1.316 K: 13 13.100 1.801 0.659 0.832 0.917 0.833 CB 1.036 12 residues pruned to eliminate duplicates L: 7 7.889 1.823 0.569 0.491 0.833 0.500 CB 1.364 M: 9 14.342 1.861 0.775 0.667 0.875 0.750 O 1.503 9 residues pruned to eliminate duplicates N: 26 13.424 1.926 0.240 0.396 0.880 0.400 CB 1.426 18 residues pruned to eliminate duplicates O: 8 4.481 1.994 0.011 0.892 1.000 0.857 CB 0.604 P: 9 7.926 2.088 0.032 0.528 0.875 0.500 CB 1.446 Q: 10 9.407 1.674 0.572 0.599 1.000 0.778 CB 1.085 R: 9 7.597 1.914 0.444 0.528 0.875 0.375 CB 1.080 S: 10 6.317 1.876 0.009 0.499 0.778 0.444 CB 1.432 T: 18 9.465 1.909 0.258 0.525 0.882 0.588 CB 1.057 U: 11 9.541 1.964 0.832 0.495 0.900 0.500 CB 0.936 11 residues pruned to eliminate duplicates V: 15 13.451 1.781 0.846 0.742 0.857 0.571 CB 1.028 16 residues pruned to eliminate duplicates W: 10 8.835 1.904 0.387 0.479 0.778 0.556 N 1.464 10 residues pruned to eliminate duplicates X: 7 9.608 2.124 0.290 0.811 1.000 0.667 CB 1.092 Y: 12 20.204 1.968 0.977 0.868 1.000 0.545 CB 1.145 Z: 6 4.582 2.183 0.615 0.497 0.600 0.600 CB 0.972 6 residues pruned to eliminate duplicates Z: 10 6.481 1.926 0.092 0.485 0.778 0.444 CB 1.341 10 residues pruned to eliminate duplicates Z: 9 14.072 1.870 0.537 0.879 1.000 0.875 CB 1.255 Z: 11 18.760 1.800 0.749 0.897 1.000 0.700 CB 1.349 9 residues pruned to eliminate duplicates Z: 12 16.778 1.978 0.711 0.716 0.818 0.455 CB 1.502 Z: 8 3.395 1.532 0.195 0.382 0.857 0.714 CB 0.927 Z: 6 11.691 2.256 0.143 0.860 1.000 1.000 CB 1.491 6 residues pruned to eliminate duplicates Z: 6 4.846 1.863 0.432 0.353 0.800 0.400 CB 1.190 Z: 13 12.822 1.654 0.547 0.806 0.917 0.583 CB 1.208 12 residues pruned to eliminate duplicates Z: 16 11.134 1.807 0.462 0.438 0.800 0.533 N 1.450 Z: 8 4.149 1.894 0.307 0.704 0.857 0.714 CB 0.614 6 1.153 1.613 0.918 0.100 0.400 0.400 CB 0.695 ? Z: 8 4.001 1.696 0.151 0.377 0.857 0.571 CB 1.030 Z: 6 13.916 2.209 0.225 0.821 1.000 0.800 CB 1.741 7 residues pruned to eliminate duplicates Z: 13 17.048 1.693 0.705 0.844 1.000 0.750 O 1.268 13 residues pruned to eliminate duplicates Z: 8 4.325 1.695 0.187 0.557 0.714 0.429 CB 1.077 Z: 8 7.847 2.029 0.372 0.678 0.714 0.571 CB 1.266 8 residues pruned to eliminate duplicates Z: 9 10.311 1.753 0.526 0.813 1.000 0.625 CB 1.037 Z: 10 8.379 1.843 0.345 0.418 0.889 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 10 9.338 1.752 0.533 0.370 0.889 0.444 CB 1.499 Z: 11 9.266 1.960 0.149 0.615 0.800 0.700 CB 1.459 13 residues pruned to eliminate duplicates Z: 6 2.142 1.449 0.224 0.291 1.000 1.000 CB 0.683 Z: 8 4.118 1.848 0.365 0.373 0.857 0.571 CB 0.825 Z: 11 3.577 1.617 0.416 0.188 0.700 0.500 N 1.026 10 residues pruned to eliminate duplicates Z: 16 11.947 1.990 0.846 0.449 0.667 0.467 CB 1.327 Z: 9 7.042 1.693 0.248 0.733 0.875 0.750 CB 1.092 Z: 6 2.501 1.730 0.032 0.633 0.800 0.600 CB 0.691 Z: 14 7.988 1.678 0.636 0.338 0.769 0.385 CB 1.252 Z: 6 6.048 1.421 0.659 0.607 1.000 0.800 CB 1.036 Z: 12 12.632 1.854 0.547 0.520 0.909 0.636 CB 1.431 Z: 6 4.851 1.606 0.431 0.495 1.000 0.600 CA 0.949 Z: 9 7.650 1.832 0.591 0.406 0.875 0.375 CB 1.171 Z: 6 6.454 1.938 1.121 0.720 0.800 0.800 CB 0.719 Z: 9 9.372 1.742 0.311 0.823 1.000 0.750 CB 1.096 9 residues pruned to eliminate duplicates Z: 15 17.648 1.836 0.670 0.773 1.000 0.571 CB 1.208 13 residues pruned to eliminate duplicates Z: 12 5.234 1.552 0.477 0.413 0.727 0.545 CB 1.037 11 residues pruned to eliminate duplicates Z: 11 9.747 1.563 0.923 0.632 0.900 0.400 CB 1.006 11 residues pruned to eliminate duplicates Z: 6 4.394 1.650 -0.036 0.602 1.000 0.800 CB 1.122 6 residues pruned to eliminate duplicates Z: 14 6.098 1.851 0.301 0.353 0.846 0.538 CB 0.973 Z: 8 8.842 1.804 0.362 0.830 0.857 0.714 CB 1.193 Z: 6 6.214 1.700 0.768 0.388 1.000 0.800 O 1.041 Z: 11 17.227 1.837 0.696 0.843 0.900 0.500 O 1.446 11 residues pruned to eliminate duplicates Z: 11 8.488 1.868 0.419 0.353 0.900 0.500 N 1.319 Z: 9 11.733 1.739 0.354 0.779 0.875 0.625 N 1.575 Z: 9 10.778 2.057 0.608 0.526 0.750 0.500 CB 1.497 9 residues pruned to eliminate duplicates Z: 11 17.390 1.779 0.754 0.853 1.000 0.700 CB 1.302 Z: 13 13.901 1.900 0.499 0.778 0.833 0.583 CB 1.323 13 residues pruned to eliminate duplicates Z: 8 4.700 1.924 0.125 0.299 0.714 0.429 CB 1.439 Z: 6 3.653 1.874 0.194 0.377 0.800 0.600 CB 1.041 Z: 8 2.490 1.561 0.165 0.235 0.857 0.429 CB 0.822 Z: 12 11.855 1.981 0.323 0.874 1.000 0.727 CB 0.993 Z: 12 21.476 2.054 0.830 0.917 1.000 0.818 CB 1.216 12 residues pruned to eliminate duplicates Z: 7 4.139 1.678 0.403 0.244 0.667 0.500 O 1.447 Z: 6 5.577 1.948 0.218 0.439 0.800 0.600 O 1.399 6 residues pruned to eliminate duplicates Z: 8 8.668 1.958 0.288 0.657 0.714 0.571 O 1.572 7 residues pruned to eliminate duplicates Z: 9 9.904 1.838 0.379 0.838 0.875 0.625 N 1.181 9 residues pruned to eliminate duplicates Z: 6 6.728 1.849 1.021 0.603 0.600 0.600 N 1.217 6 residues pruned to eliminate duplicates Z: 13 10.719 1.623 0.715 0.826 0.833 0.667 CB 1.006 Z: 6 4.879 1.709 0.496 0.492 0.800 0.800 CB 1.075 Z: 6 2.215 1.678 0.102 0.418 0.800 0.400 CB 0.729 6 residues pruned to eliminate duplicates Z: 6 7.607 2.172 0.115 0.686 1.000 0.800 CB 1.185 6 residues pruned to eliminate duplicates Z: 16 10.699 2.014 0.455 0.492 0.867 0.533 CB 1.096 16 residues pruned to eliminate duplicates Z: 12 3.112 1.746 -0.053 0.442 0.727 0.455 CB 0.828 12 residues pruned to eliminate duplicates Z: 7 7.660 1.863 0.278 0.760 0.833 0.667 CB 1.252 Z: 9 2.236 1.558 0.774 0.216 0.500 0.250 CB 0.799 5 residues pruned to eliminate duplicates Z: 9 5.050 1.939 0.039 0.501 0.875 0.750 CB 1.012 Z: 9 12.387 1.764 0.212 0.865 1.000 0.750 N 1.501 9 residues pruned to eliminate duplicates Z: 6 3.298 1.876 -0.001 0.631 0.800 0.600 CB 0.870 Z: 9 6.212 1.715 0.605 0.403 1.000 0.500 CB 0.884 Z: 8 13.465 1.969 0.750 0.754 1.000 0.857 CB 1.178 Z: 7 3.503 1.370 0.282 0.410 0.833 0.333 CB 1.074 7 1.935 1.349 0.744 0.219 0.500 0.333 CB 0.934 ? Z: 9 7.960 1.989 0.705 0.636 0.750 0.625 CB 0.974 Z: 10 8.547 1.596 0.491 0.791 0.778 0.556 N 1.193 Z: 12 13.101 1.748 0.487 0.852 1.000 1.000 CB 1.124 11 residues pruned to eliminate duplicates Z: 7 8.315 1.786 0.819 0.475 0.833 0.667 N 1.286 Z: 10 4.090 1.720 0.511 0.385 0.778 0.556 CB 0.762 Z: 13 11.214 1.785 0.668 0.804 1.000 0.583 CB 0.834 23 residues pruned to eliminate duplicates Z: 15 13.256 1.951 0.341 0.713 0.786 0.500 CB 1.421 13 residues pruned to eliminate duplicates Z: 8 6.152 1.676 0.246 0.552 1.000 0.714 CB 1.058 8 residues pruned to eliminate duplicates Z: 10 14.614 1.988 0.620 0.923 1.000 1.000 CB 1.063 9 residues pruned to eliminate duplicates Z: 11 13.178 1.859 0.632 0.880 0.800 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 16 10.030 2.044 0.321 0.451 0.867 0.467 CB 1.164 16 residues pruned to eliminate duplicates Z: 10 10.438 2.044 0.410 0.751 1.000 0.667 CB 0.965 10 residues pruned to eliminate duplicates Z: 8 6.600 1.805 0.206 0.553 1.000 0.714 CB 1.088 Z: 7 2.935 1.473 0.239 0.396 0.667 0.667 N 1.100 Z: 10 5.606 1.712 -0.071 0.520 1.000 0.667 CB 1.153 10 residues pruned to eliminate duplicates Z: 13 10.313 1.935 0.213 0.921 0.917 0.917 CB 0.974 13 residues pruned to eliminate duplicates Z: 9 6.052 1.771 0.557 0.293 0.750 0.375 O 1.304 Z: 12 7.783 1.650 0.521 0.698 0.727 0.364 CB 1.073 12 residues pruned to eliminate duplicates Z: 6 3.486 1.358 0.536 0.275 1.000 0.600 CB 0.964 Z: 9 7.004 1.868 0.401 0.355 0.875 0.500 CB 1.266 8 residues pruned to eliminate duplicates Z: 8 9.009 1.770 0.403 0.860 1.000 0.714 CB 1.008 9 residues pruned to eliminate duplicates Z: 11 7.814 1.782 0.156 0.425 1.000 0.900 CB 1.297 10 residues pruned to eliminate duplicates Z: 8 12.394 1.772 0.890 0.666 0.857 0.714 CB 1.400 7 residues pruned to eliminate duplicates Z: 7 3.916 1.766 0.204 0.649 0.833 0.667 CB 0.785 7 residues pruned to eliminate duplicates Z: 9 4.650 1.468 0.513 0.562 0.875 0.625 CB 0.797 Z: 7 7.859 2.072 0.439 0.523 0.833 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 9 3.303 1.488 0.566 0.321 0.625 0.375 N 0.977 9 residues pruned to eliminate duplicates Z: 8 7.177 1.848 0.192 0.634 1.000 0.571 CB 1.086 Z: 7 6.511 1.877 0.473 0.369 0.833 0.500 CB 1.327 6 residues pruned to eliminate duplicates Z: 10 9.006 1.720 0.394 0.809 0.889 0.778 CB 1.076 Z: 7 3.601 1.624 0.461 0.481 0.500 0.333 C 1.263 Z: 10 9.102 1.668 0.328 0.799 0.889 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 7 3.209 1.520 0.032 0.531 0.833 0.500 CB 0.973 8 residues pruned to eliminate duplicates Z: 6 2.313 1.752 0.451 0.296 0.600 0.400 CB 0.852 Z: 12 4.697 1.533 -0.139 0.658 1.000 0.455 CB 0.927 10 residues pruned to eliminate duplicates Z: 10 9.749 1.856 0.517 0.688 0.889 0.667 CB 1.093 Z: 8 4.557 1.515 0.306 0.331 0.857 0.571 N 1.222 Z: 7 3.727 1.387 0.544 0.791 1.000 0.833 CB 0.551 7 residues pruned to eliminate duplicates Z: 8 7.242 1.601 0.469 0.871 0.714 0.429 N 1.188 8 residues pruned to eliminate duplicates Z: 19 8.565 1.793 0.424 0.363 0.889 0.444 CB 1.030 6 residues pruned to eliminate duplicates Z: 8 6.446 1.412 0.855 0.468 0.857 0.429 CB 1.121 Z: 9 5.907 1.602 0.312 0.481 0.875 0.625 CB 1.158 6 1.497 1.452 0.509 0.297 0.600 0.600 CB 0.639 ? Z: 6 3.876 1.738 0.325 0.334 0.600 0.400 CB 1.504 Z: 8 7.162 1.755 0.591 0.624 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 15 15.041 1.852 0.463 0.798 0.929 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 6 8.244 1.914 1.255 0.854 1.000 0.400 CB 0.631 6 residues pruned to eliminate duplicates Z: 8 16.311 1.872 0.782 0.896 1.000 0.714 CB 1.324 8 residues pruned to eliminate duplicates Z: 7 4.171 1.852 0.073 0.406 0.667 0.500 CB 1.420 Z: 17 13.385 1.832 0.783 0.420 0.875 0.438 CB 1.272 37 residues pruned to eliminate duplicates Z: 8 18.264 2.047 0.505 0.864 1.000 0.714 O 1.643 8 residues pruned to eliminate duplicates Z: 9 8.954 2.149 0.275 0.858 1.000 0.750 CB 0.850 9 residues pruned to eliminate duplicates Z: 11 4.077 1.732 -0.039 0.439 0.900 0.500 CB 0.916 10 residues pruned to eliminate duplicates Z: 15 13.172 1.817 0.334 0.859 1.000 0.786 O 1.068 14 residues pruned to eliminate duplicates Z: 12 15.883 1.865 0.549 0.905 1.000 0.727 CB 1.180 13 residues pruned to eliminate duplicates Z: 9 5.149 1.778 0.137 0.564 0.625 0.375 N 1.353 6 1.846 1.423 0.005 0.404 0.600 0.400 CB 1.064 ? Z: 6 4.883 1.478 0.454 0.330 1.000 0.600 CB 1.225 Z: 7 2.970 1.514 0.352 0.322 0.667 0.500 N 1.081 Z: 6 3.304 1.653 -0.037 0.383 0.800 0.400 CB 1.314 Z: 12 6.322 1.661 0.522 0.337 0.818 0.545 CB 1.101 9 residues pruned to eliminate duplicates Z: 12 19.817 2.026 0.638 0.845 1.000 0.818 CB 1.339 12 residues pruned to eliminate duplicates Z: 7 7.674 1.864 0.156 0.849 1.000 0.833 CB 1.079 Z: 8 8.128 1.725 0.498 0.782 0.857 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 7 5.254 1.257 0.710 0.691 0.833 0.500 N 1.005 Z: 9 5.689 1.393 0.540 0.387 0.875 0.750 N 1.208 Z: 7 5.312 1.521 0.967 0.403 0.833 0.333 CB 0.964 Z: 7 2.063 1.571 -0.163 0.244 0.833 0.667 CB 1.033 Z: 8 5.594 1.800 0.682 0.536 0.857 0.571 CB 0.787 6 residues pruned to eliminate duplicates Z: 11 9.878 1.727 0.454 0.886 0.800 0.500 CB 1.122 11 residues pruned to eliminate duplicates Z: 12 10.463 1.692 0.309 0.859 0.909 0.818 CB 1.152 12 residues pruned to eliminate duplicates Z: 8 6.244 1.816 0.656 0.533 0.714 0.571 CB 1.063 14 residues pruned to eliminate duplicates Z: 14 11.664 1.712 0.385 0.643 0.923 0.538 CB 1.293 14 residues pruned to eliminate duplicates Z: 12 7.242 1.542 0.285 0.806 0.909 0.818 CB 0.928 8 residues pruned to eliminate duplicates Z: 9 4.444 1.407 0.360 0.396 0.875 0.375 CB 1.048 Z: 10 3.407 1.676 0.135 0.339 0.667 0.333 CB 1.067 Z: 10 10.805 1.757 0.379 0.815 1.000 0.889 CB 1.130 10 residues pruned to eliminate duplicates Z: 6 3.376 1.864 0.011 0.616 1.000 0.800 CB 0.718 Z: 8 4.320 1.720 0.349 0.283 0.857 0.429 CB 1.049 6 residues pruned to eliminate duplicates 7 1.340 1.513 0.639 0.379 1.000 0.500 CB 0.251 ? Z: 6 2.043 1.778 0.384 0.782 0.800 0.600 CB 0.362 6 residues pruned to eliminate duplicates Z: 8 2.353 1.779 0.111 0.210 0.571 0.286 CB 1.109 8 residues pruned to eliminate duplicates Z: 14 24.975 1.942 0.789 0.864 1.000 0.923 CB 1.461 14 residues pruned to eliminate duplicates Z: 7 3.385 1.630 0.194 0.473 0.833 0.500 CB 0.876 Z: 11 8.907 1.915 0.331 0.695 1.000 0.400 CB 0.924 Z: 15 15.387 1.869 0.643 0.847 0.929 0.714 CB 1.071 15 residues pruned to eliminate duplicates Z: 7 6.967 1.918 0.040 0.682 0.833 0.667 CB 1.448 8 residues pruned to eliminate duplicates Z: 13 7.051 1.865 0.059 0.550 0.833 0.500 CB 1.177 Z: 19 10.092 1.919 0.181 0.421 0.944 0.333 CB 1.207 19 residues pruned to eliminate duplicates Z: 13 4.471 1.715 0.296 0.248 0.667 0.417 N 1.165 Z: 11 5.733 1.656 0.888 0.291 0.500 0.400 CA 1.467 11 residues pruned to eliminate duplicates Z: 6 4.181 1.596 0.419 0.620 0.600 0.600 N 1.229 Z: 7 10.835 1.859 0.694 0.676 1.000 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 12 7.686 1.655 0.444 0.467 0.818 0.455 O 1.226 Z: 6 2.702 1.465 0.366 0.449 0.600 0.600 N 1.061 Z: 6 4.412 1.634 0.113 0.417 1.000 0.400 CB 1.184 Z: 8 2.626 1.570 0.280 0.184 0.571 0.286 CB 1.264 9 residues pruned to eliminate duplicates Z: 14 14.136 1.884 0.423 0.739 0.923 0.462 CB 1.279 14 residues pruned to eliminate duplicates 6 1.500 1.480 0.569 0.300 0.400 0.400 CB 0.903 ? 6 1.443 1.320 0.157 0.293 0.600 0.600 N 0.888 ? Z: 6 12.793 2.050 0.696 0.728 1.000 1.000 CB 1.341 Z: 10 6.280 1.718 0.377 0.547 1.000 0.333 CB 0.846 Z: 12 12.560 1.802 0.458 0.835 1.000 0.909 CB 1.079 12 residues pruned to eliminate duplicates Z: 6 2.785 1.370 0.921 0.696 0.600 0.600 N 0.660 Z: 6 2.495 1.294 0.188 0.685 1.000 0.400 CB 0.612 Z: 7 5.189 1.856 0.566 0.800 1.000 0.667 CB 0.561 7 residues pruned to eliminate duplicates Z: 8 4.483 1.565 0.530 0.306 0.857 0.571 CB 1.024 Z: 6 5.232 1.365 0.676 0.704 0.800 0.400 CB 1.062 Z: 10 3.716 1.656 0.279 0.319 0.667 0.333 CB 1.070 Z: 8 8.655 1.883 -0.014 0.733 1.000 0.571 CB 1.430 8 residues pruned to eliminate duplicates 6 1.904 1.401 0.354 0.299 0.600 0.600 CB 0.936 ? Z: 12 17.752 1.817 0.665 0.888 1.000 0.818 CB 1.274 8 residues pruned to eliminate duplicates Z: 10 3.791 1.577 -0.100 0.395 0.889 0.333 CB 1.120 Z: 6 2.834 1.233 0.643 0.591 0.800 0.600 CB 0.717 Z: 6 2.693 1.956 0.618 0.100 0.800 0.600 CB 0.792 6 residues pruned to eliminate duplicates 6 0.772 1.230 0.570 0.378 0.600 0.400 CB 0.339 ? Z: 6 9.466 1.680 0.719 0.799 1.000 1.000 O 1.128 7 1.666 1.560 0.177 0.205 0.500 0.333 CB 1.050 ? Z: 6 6.185 1.429 1.094 0.678 0.800 0.400 O 0.980 6 residues pruned to eliminate duplicates Z: 6 3.526 1.511 0.145 0.383 1.000 0.400 N 1.033 Z: 12 4.585 1.731 0.303 0.422 0.636 0.182 CB 1.045 8 residues pruned to eliminate duplicates Z: 18 9.715 1.766 0.687 0.518 0.647 0.294 CB 1.201 18 residues pruned to eliminate duplicates Z: 7 4.442 1.632 0.905 0.247 0.667 0.500 CB 1.171 Z: 8 4.740 1.653 0.322 0.468 0.857 0.571 CB 0.988 Z: 6 3.043 1.568 0.624 0.203 0.800 0.200 CB 0.950 Z: 6 5.615 1.701 0.422 0.477 0.800 0.400 N 1.328 Z: 8 6.373 1.644 0.239 0.683 0.857 0.571 CB 1.167 8 residues pruned to eliminate duplicates Z: 10 4.913 1.671 0.536 0.437 0.889 0.556 CB 0.766 Z: 8 5.652 1.604 0.924 0.426 0.857 0.429 CB 0.873 Z: 6 3.053 1.714 0.014 0.423 0.800 0.600 CB 1.063 5 residues pruned to eliminate duplicates Z: 11 4.851 1.764 0.697 0.573 0.900 0.400 CB 0.531 10 residues pruned to eliminate duplicates Z: 8 2.150 1.356 0.939 0.191 0.571 0.286 CB 0.783 Z: 6 6.827 1.786 0.119 0.825 1.000 0.800 CB 1.154 6 residues pruned to eliminate duplicates Z: 8 6.010 1.653 0.366 0.485 0.857 0.571 O 1.191 8 residues pruned to eliminate duplicates Z: 12 6.811 1.680 0.795 0.176 0.727 0.455 N 1.385 7 residues pruned to eliminate duplicates Z: 7 4.120 1.851 0.061 0.549 0.833 0.667 CB 0.979 Z: 6 3.426 1.161 0.565 0.619 0.800 0.600 C 0.942 Z: 6 2.644 1.370 0.439 0.570 0.800 0.600 CB 0.700 Z: 12 5.674 1.465 0.588 0.428 0.818 0.545 O 0.969 9 residues pruned to eliminate duplicates Z: 6 2.730 1.463 0.945 0.353 0.600 0.400 N 0.838 Z: 16 7.362 1.512 0.510 0.349 0.933 0.467 CB 1.051 Z: 15 5.210 1.700 0.246 0.316 0.786 0.500 CB 1.025 15 residues pruned to eliminate duplicates Z: 12 9.277 1.774 0.294 0.459 0.818 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 8 7.748 1.923 0.782 0.586 0.714 0.714 CB 1.101 Z: 14 6.662 1.793 0.378 0.394 0.923 0.385 CB 0.906 12 residues pruned to eliminate duplicates Z: 8 10.623 1.763 0.594 0.760 0.857 0.714 CB 1.323 8 residues pruned to eliminate duplicates Z: 10 7.821 1.671 0.819 0.636 0.778 0.667 N 0.971 Z: 9 7.146 1.663 0.292 0.677 0.875 0.625 CB 1.141 9 residues pruned to eliminate duplicates 6 1.709 1.667 0.091 0.634 0.600 0.600 CB 0.618 ? 6 1.863 1.406 -0.063 0.500 0.800 0.600 CB 0.790 ? Z: 12 6.096 1.757 0.097 0.457 0.909 0.636 CB 1.095 12 residues pruned to eliminate duplicates Z: 15 11.373 1.675 0.452 0.780 0.857 0.643 CB 1.139 10 residues pruned to eliminate duplicates Z: 10 7.211 1.753 0.524 0.438 0.778 0.667 CB 1.233 Z: 6 3.424 1.571 0.094 0.353 0.800 0.600 N 1.305 Z: 9 5.226 1.568 0.605 0.384 0.750 0.500 CB 1.107 9 residues pruned to eliminate duplicates Z: 7 8.745 1.687 0.265 0.798 1.000 0.833 CB 1.289 6 residues pruned to eliminate duplicates Z: 15 17.196 1.854 0.686 0.885 1.000 0.643 CB 1.061 12 residues pruned to eliminate duplicates Z: 12 7.870 1.866 -0.003 0.583 1.000 0.636 CB 1.178 11 residues pruned to eliminate duplicates Z: 7 6.499 1.374 1.084 0.534 0.833 0.667 CB 1.076 Z: 6 4.747 1.814 0.214 0.473 1.000 0.600 CB 0.991 Z: 6 3.752 1.822 -0.033 0.766 0.800 0.800 CB 0.941 6 residues pruned to eliminate duplicates Z: 7 2.343 1.537 0.455 0.273 0.833 0.833 N 0.664 Z: 12 4.799 1.840 -0.151 0.513 0.727 0.455 N 1.257 12 residues pruned to eliminate duplicates Z: 12 17.672 1.910 0.783 0.892 1.000 0.818 CB 1.124 12 residues pruned to eliminate duplicates Z: 7 5.851 1.905 0.340 0.394 1.000 0.500 CB 1.046 Z: 9 3.325 1.445 0.232 0.383 0.750 0.375 N 0.997 Z: 12 7.492 1.613 0.543 0.495 0.727 0.455 CB 1.254 12 residues pruned to eliminate duplicates Z: 8 2.117 1.585 0.084 0.298 0.571 0.286 CB 1.022 Z: 9 2.523 1.316 0.476 0.118 0.750 0.500 C 0.990 Z: 11 6.660 1.398 0.706 0.370 0.900 0.700 O 1.128 9 residues pruned to eliminate duplicates Z: 10 2.344 1.304 0.075 0.479 0.778 0.556 CB 0.732 Z: 10 5.121 1.735 0.117 0.685 0.889 0.556 CB 0.837 10 residues pruned to eliminate duplicates 6 1.009 1.125 0.335 0.290 0.600 0.400 CB 0.634 ? Z: 6 2.128 1.321 0.232 0.377 0.800 0.400 N 0.834 Z: 7 2.731 1.269 0.581 0.681 0.833 0.500 CB 0.564 Z: 6 3.650 1.462 0.872 0.488 0.800 0.600 CB 0.755 6 1.796 1.769 0.090 0.388 0.800 0.600 CB 0.587 ? Z: 11 13.547 1.842 0.348 0.850 0.900 0.800 CB 1.420 14 residues pruned to eliminate duplicates Z: 7 2.189 1.192 0.073 0.508 0.833 0.833 CB 0.832 Z: 15 11.507 1.773 0.609 0.529 0.786 0.643 CB 1.333 17 residues pruned to eliminate duplicates Z: 6 3.205 1.643 0.429 0.240 0.600 0.400 CB 1.375 Z: 9 8.257 1.961 0.241 0.507 1.000 0.500 CB 1.192 10 residues pruned to eliminate duplicates Z: 11 4.379 1.574 0.250 0.421 0.700 0.400 CB 1.092 Z: 6 2.824 1.316 0.902 0.552 0.600 0.600 CB 0.799 Z: 12 4.217 1.670 0.347 0.226 0.636 0.364 CB 1.224 5 residues pruned to eliminate duplicates Z: 6 6.043 1.430 0.830 0.845 0.800 0.800 O 0.960 6 residues pruned to eliminate duplicates Z: 10 6.767 1.351 0.207 0.705 1.000 0.444 CB 1.147 Z: 6 5.056 1.806 0.475 0.804 0.800 0.800 CB 0.814 8 residues pruned to eliminate duplicates Z: 12 6.615 1.691 0.590 0.421 0.818 0.545 CB 0.985 18 residues pruned to eliminate duplicates Z: 9 2.197 1.611 0.023 0.199 0.750 0.500 CB 0.898 Z: 7 2.300 1.188 0.091 0.374 0.833 0.667 C 0.994 Z: 8 4.269 1.667 0.795 0.693 0.857 0.286 CB 0.527 Z: 7 5.048 1.637 0.832 0.571 0.667 0.333 O 0.962 Z: 6 2.479 1.757 -0.103 0.264 1.000 0.400 CB 0.921 Z: 9 3.556 1.575 0.447 0.330 0.625 0.375 CB 1.063 Z: 11 4.630 1.565 0.514 0.374 0.600 0.600 N 1.178 Z: 11 4.561 1.805 0.467 0.224 0.600 0.200 CB 1.253 4 residues pruned to eliminate duplicates Z: 6 4.689 1.626 0.536 0.657 0.800 0.200 CB 0.907 Z: 7 2.379 1.612 0.165 0.370 0.667 0.500 CB 0.891 Z: 8 2.577 1.119 0.361 0.416 1.000 0.429 CB 0.698 6 1.470 1.237 0.119 0.369 0.800 0.400 CA 0.683 ? Z: 11 5.303 1.650 0.187 0.304 0.900 0.300 CB 1.183 21 residues pruned to eliminate duplicates Z: 6 3.393 1.330 0.508 0.368 1.000 0.600 N 0.872 Z: 10 11.227 1.771 0.400 0.809 1.000 0.889 CB 1.153 11 residues pruned to eliminate duplicates 6 1.529 1.237 0.213 0.184 0.800 0.600 N 0.834 ? Z: 12 6.223 1.749 0.545 0.366 0.909 0.364 CB 0.882 8 residues pruned to eliminate duplicates Z: 7 6.034 1.672 0.501 0.534 0.833 0.667 CB 1.139 Z: 10 4.298 1.501 0.008 0.565 0.778 0.667 CB 1.142 Z: 11 3.947 1.623 0.412 0.219 0.700 0.500 N 1.082 10 residues pruned to eliminate duplicates 8 1.924 1.341 0.188 0.558 1.000 0.857 CB 0.431 ? Z: 10 4.556 1.226 0.300 0.498 0.889 0.222 N 1.074 Z: 7 2.484 1.467 0.130 0.434 0.833 0.333 CB 0.786 Z: 7 8.519 1.870 0.223 0.663 1.000 0.833 CB 1.307 7 residues pruned to eliminate duplicates Z: 12 4.490 1.674 0.287 0.258 0.636 0.364 CB 1.303 Z: 12 8.600 1.833 0.387 0.478 0.818 0.727 CB 1.274 12 residues pruned to eliminate duplicates Z: 18 5.069 1.696 0.132 0.356 0.765 0.353 CB 0.979 18 residues pruned to eliminate duplicates 6 1.689 1.051 0.327 0.293 0.800 0.600 O 0.853 ? 6 1.530 1.357 0.511 0.704 0.600 0.600 N 0.462 ? Z: 10 6.264 1.690 0.742 0.563 0.778 0.444 CB 0.857 Using tripeptides from previous cycle as seeds Z: 8 8.677 1.938 0.357 0.683 0.714 0.571 CB 1.477 8 residues pruned to eliminate duplicates Z: 6 5.257 1.998 0.267 0.721 0.800 0.800 CB 0.951 6 residues pruned to eliminate duplicates Z: 10 6.145 1.732 0.502 0.488 0.667 0.556 CB 1.196 10 residues pruned to eliminate duplicates Z: 8 8.772 1.828 0.422 0.601 0.857 0.571 CA 1.352 8 residues pruned to eliminate duplicates Z: 12 13.267 1.839 0.384 0.689 0.909 0.636 CB 1.455 12 residues pruned to eliminate duplicates Z: 11 16.277 1.902 0.489 0.758 1.000 0.700 CB 1.445 11 residues pruned to eliminate duplicates Z: 11 13.634 1.898 0.525 0.727 0.800 0.500 CB 1.517 11 residues pruned to eliminate duplicates Z: 14 13.592 1.751 0.575 0.653 0.846 0.692 CB 1.401 14 residues pruned to eliminate duplicates Z: 12 12.605 1.765 0.626 0.688 0.818 0.545 CB 1.362 12 residues pruned to eliminate duplicates Z: 11 18.736 1.880 0.617 0.805 1.000 0.700 CB 1.493 11 residues pruned to eliminate duplicates Z: 6 2.516 1.335 0.395 0.207 0.800 0.400 CA 1.067 Z: 6 5.588 1.567 0.333 0.471 1.000 0.600 CB 1.232 Z: 7 5.203 1.677 0.537 0.473 1.000 0.667 CB 0.847 5 residues pruned to eliminate duplicates Z: 8 6.159 1.737 0.275 0.628 0.857 0.571 CB 1.087 8 residues pruned to eliminate duplicates 7 1.558 1.192 0.325 0.201 0.667 0.167 N 0.862 ? Z: 6 4.076 1.633 0.250 0.412 0.800 0.200 N 1.224 Z: 6 3.581 1.649 0.145 0.365 1.000 0.400 CB 0.980 4 residues pruned to eliminate duplicates Z: 6 9.081 1.700 0.451 0.737 1.000 0.600 N 1.332 Z: 6 6.828 1.738 0.427 0.735 0.800 0.600 N 1.247 5 residues pruned to eliminate duplicates Z: 7 8.663 1.657 0.755 0.707 1.000 0.333 N 1.007 7 residues pruned to eliminate duplicates Z: 11 19.547 1.774 0.697 0.812 1.000 0.700 O 1.564 11 residues pruned to eliminate duplicates Z: 14 14.536 1.816 0.646 0.674 0.846 0.692 CB 1.358 14 residues pruned to eliminate duplicates Z: 8 16.273 1.998 0.610 0.706 1.000 0.857 N 1.585 8 residues pruned to eliminate duplicates Z: 15 16.841 1.748 0.541 0.664 1.000 0.643 CB 1.435 15 residues pruned to eliminate duplicates Z: 15 13.249 1.755 0.521 0.676 0.857 0.571 CB 1.316 14 residues pruned to eliminate duplicates Z: 13 15.748 1.715 0.692 0.806 1.000 0.750 CB 1.199 13 residues pruned to eliminate duplicates Z: 14 16.882 1.723 0.738 0.658 0.923 0.385 CB 1.463 14 residues pruned to eliminate duplicates Z: 18 15.221 1.720 0.641 0.589 0.941 0.353 CB 1.276 18 residues pruned to eliminate duplicates Z: 10 16.841 1.937 0.777 0.864 0.889 0.778 CB 1.345 10 residues pruned to eliminate duplicates Z: 13 14.224 1.860 0.699 0.713 0.833 0.500 CB 1.286 13 residues pruned to eliminate duplicates Z: 14 13.917 1.802 0.595 0.692 0.846 0.692 CB 1.331 14 residues pruned to eliminate duplicates Z: 8 7.464 1.587 0.142 0.694 1.000 0.714 N 1.304 13 residues pruned to eliminate duplicates Z: 6 2.902 1.325 0.204 0.529 0.800 0.600 CB 0.989 Z: 6 6.106 1.725 0.174 0.608 1.000 0.600 CB 1.217 7 residues pruned to eliminate duplicates Z: 6 2.948 1.781 0.097 0.368 0.800 0.600 CB 0.971 Z: 6 5.803 1.625 0.788 0.448 0.800 0.600 N 1.179 Z: 7 2.712 1.141 0.647 0.250 0.833 0.333 O 0.943 Z: 6 5.413 1.912 0.370 0.301 0.800 0.600 CB 1.442 6 residues pruned to eliminate duplicates Z: 7 13.305 2.069 0.696 0.677 0.833 0.667 O 1.578 7 residues pruned to eliminate duplicates Z: 10 9.064 1.917 0.480 0.480 0.778 0.556 N 1.397 10 residues pruned to eliminate duplicates Z: 8 12.893 2.092 0.552 0.577 0.857 0.571 N 1.626 9 residues pruned to eliminate duplicates Z: 6 2.627 1.410 0.365 0.230 0.800 0.600 O 1.046 6 residues pruned to eliminate duplicates Z: 8 9.687 2.030 0.113 0.675 1.000 0.857 CB 1.378 8 residues pruned to eliminate duplicates Z: 8 8.565 2.038 0.068 0.656 1.000 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 13 6.836 1.805 0.280 0.498 0.833 0.250 CB 1.027 12 residues pruned to eliminate duplicates Z: 6 4.462 1.823 1.214 0.286 0.800 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 16 12.610 2.051 0.514 0.494 0.933 0.600 CB 1.130 16 residues pruned to eliminate duplicates Z: 12 20.411 2.124 0.639 0.765 0.909 0.727 CB 1.537 12 residues pruned to eliminate duplicates Z: 13 16.010 1.923 0.521 0.527 1.000 0.417 N 1.539 13 residues pruned to eliminate duplicates Z: 11 18.100 2.016 0.837 0.475 0.900 0.300 O 1.761 11 residues pruned to eliminate duplicates Z: 10 12.430 1.939 0.875 0.397 0.778 0.556 O 1.633 10 residues pruned to eliminate duplicates Z: 9 10.322 1.913 0.690 0.649 0.875 0.750 N 1.122 9 residues pruned to eliminate duplicates Z: 9 10.078 2.102 0.518 0.695 0.750 0.500 N 1.246 9 residues pruned to eliminate duplicates Z: 10 22.780 2.037 0.760 0.793 1.000 0.667 O 1.638 10 residues pruned to eliminate duplicates Z: 14 20.992 1.929 0.615 0.760 1.000 0.462 CB 1.483 14 residues pruned to eliminate duplicates Z: 14 22.830 2.002 0.734 0.748 1.000 0.692 CB 1.462 12 residues pruned to eliminate duplicates Z: 12 22.420 1.999 0.841 0.862 0.818 0.545 N 1.647 12 residues pruned to eliminate duplicates Z: 11 22.613 2.053 1.016 0.726 0.900 0.600 N 1.565 11 residues pruned to eliminate duplicates Z: 13 23.539 1.963 0.971 0.742 0.917 0.583 CB 1.542 13 residues pruned to eliminate duplicates Z: 10 11.486 1.720 0.598 0.743 0.889 0.333 CB 1.261 10 residues pruned to eliminate duplicates Z: 9 8.453 1.784 0.540 0.730 0.750 0.500 O 1.179 9 residues pruned to eliminate duplicates Z: 9 12.379 1.736 0.595 0.812 1.000 0.625 O 1.205 9 residues pruned to eliminate duplicates Z: 9 10.985 1.709 0.466 0.674 1.000 0.500 O 1.320 9 residues pruned to eliminate duplicates Z: 8 10.483 1.871 0.717 0.695 0.714 0.571 N 1.445 8 residues pruned to eliminate duplicates Z: 8 12.345 1.830 0.664 0.757 0.857 0.571 O 1.423 10 residues pruned to eliminate duplicates Z: 8 13.412 1.846 0.711 0.870 0.857 0.571 N 1.366 8 residues pruned to eliminate duplicates Z: 7 4.512 1.235 0.709 0.486 1.000 0.667 CA 0.885 6 residues pruned to eliminate duplicates Z: 13 5.931 1.481 0.597 0.639 0.750 0.667 CB 0.847 Z: 11 7.380 1.681 0.523 0.600 0.900 0.400 CB 0.921 11 residues pruned to eliminate duplicates 6 0.797 1.595 0.784 0.192 0.400 0.200 CB 0.453 ? Z: 9 7.571 1.860 0.445 0.541 0.875 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 9 5.568 1.607 0.338 0.601 1.000 0.500 CB 0.832 9 residues pruned to eliminate duplicates Z: 8 9.277 1.758 0.400 0.635 1.000 0.714 CB 1.254 13 residues pruned to eliminate duplicates Z: 10 9.647 1.677 0.356 0.737 0.889 0.556 CB 1.286 7 residues pruned to eliminate duplicates Z: 12 7.096 1.617 0.458 0.559 0.818 0.364 CB 1.048 18 residues pruned to eliminate duplicates Z: 12 7.079 1.627 0.471 0.541 0.909 0.455 CB 0.943 11 residues pruned to eliminate duplicates 6 1.716 1.201 0.752 0.484 0.800 0.600 O 0.463 ? Z: 13 16.855 1.991 0.547 0.780 0.917 0.583 CB 1.346 13 residues pruned to eliminate duplicates Z: 10 16.231 2.092 0.799 0.666 0.889 0.778 N 1.387 10 residues pruned to eliminate duplicates Z: 14 18.374 2.036 0.638 0.672 0.923 0.615 CB 1.412 14 residues pruned to eliminate duplicates Z: 13 22.510 2.112 0.686 0.846 1.000 0.917 CB 1.355 15 residues pruned to eliminate duplicates Z: 14 20.458 1.942 0.606 0.900 1.000 0.846 CB 1.300 14 residues pruned to eliminate duplicates Z: 15 21.190 1.981 0.675 0.886 1.000 0.714 CB 1.231 14 residues pruned to eliminate duplicates Z: 12 19.445 2.179 0.609 0.885 0.909 0.818 CB 1.328 12 residues pruned to eliminate duplicates Z: 17 16.277 1.830 0.544 0.799 0.938 0.750 CB 1.183 16 residues pruned to eliminate duplicates Z: 15 19.667 1.989 0.581 0.909 1.000 0.786 CB 1.186 15 residues pruned to eliminate duplicates Z: 14 17.521 1.938 0.883 0.740 0.923 0.385 CB 1.163 14 residues pruned to eliminate duplicates Z: 7 2.434 1.512 0.436 0.438 0.667 0.167 CB 0.732 7 residues pruned to eliminate duplicates Z: 7 2.603 1.418 0.312 0.318 0.667 0.167 CB 1.047 Z: 8 5.971 1.763 -0.060 0.786 1.000 0.571 CB 1.060 Z: 14 8.916 2.071 0.230 0.487 0.769 0.462 CB 1.278 22 residues pruned to eliminate duplicates Z: 17 11.007 1.950 0.222 0.515 0.938 0.625 CB 1.214 17 residues pruned to eliminate duplicates Z: 18 10.121 2.006 0.406 0.425 0.765 0.471 CB 1.231 18 residues pruned to eliminate duplicates Z: 21 10.007 1.855 0.397 0.405 0.800 0.450 CB 1.193 21 residues pruned to eliminate duplicates Z: 13 8.254 2.092 0.110 0.344 0.833 0.583 CB 1.459 13 residues pruned to eliminate duplicates Z: 13 11.835 2.116 0.298 0.501 0.833 0.667 CB 1.491 13 residues pruned to eliminate duplicates Z: 13 13.413 2.091 0.340 0.542 0.917 0.667 CB 1.446 13 residues pruned to eliminate duplicates Z: 8 4.045 1.619 0.556 0.317 0.714 0.429 CB 1.039 8 residues pruned to eliminate duplicates Z: 24 14.662 1.929 0.395 0.437 0.913 0.478 CB 1.327 23 residues pruned to eliminate duplicates Z: 6 3.020 1.552 0.522 0.263 0.800 0.400 N 0.936 6 residues pruned to eliminate duplicates Z: 12 11.671 2.119 0.207 0.449 1.000 0.727 CB 1.449 12 residues pruned to eliminate duplicates Z: 13 10.538 2.098 0.249 0.454 0.833 0.667 CB 1.461 13 residues pruned to eliminate duplicates Z: 15 9.869 2.045 0.227 0.447 0.857 0.571 CB 1.295 15 residues pruned to eliminate duplicates Z: 12 11.370 2.009 0.406 0.549 0.818 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 6 4.515 1.481 0.699 0.582 0.800 0.600 O 0.927 6 residues pruned to eliminate duplicates Z: 15 14.760 1.889 0.448 0.631 0.857 0.500 CB 1.488 15 residues pruned to eliminate duplicates Z: 11 16.671 1.811 0.821 0.738 1.000 0.600 O 1.291 13 residues pruned to eliminate duplicates Z: 10 11.091 1.743 0.296 0.851 1.000 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 17 12.051 1.907 0.463 0.551 0.750 0.438 CB 1.370 18 residues pruned to eliminate duplicates Z: 12 10.157 1.628 0.726 0.773 0.818 0.636 CB 1.047 12 residues pruned to eliminate duplicates Z: 16 17.791 1.949 0.533 0.755 0.933 0.800 CB 1.313 21 residues pruned to eliminate duplicates Z: 12 15.000 1.853 0.680 0.884 1.000 0.909 CB 1.049 12 residues pruned to eliminate duplicates Z: 18 11.857 1.784 0.421 0.594 0.941 0.588 CB 1.101 18 residues pruned to eliminate duplicates Z: 17 14.496 1.901 0.325 0.710 0.875 0.750 CB 1.360 17 residues pruned to eliminate duplicates Z: 18 15.159 1.821 0.553 0.649 0.882 0.706 CB 1.282 15 residues pruned to eliminate duplicates Z: 13 14.279 1.879 0.654 0.854 1.000 0.667 CB 0.979 13 residues pruned to eliminate duplicates Z: 16 18.199 1.931 0.629 0.695 0.933 0.667 CB 1.340 16 residues pruned to eliminate duplicates Z: 6 7.742 2.203 -0.144 0.631 1.000 0.600 CB 1.624 6 residues pruned to eliminate duplicates Z: 7 4.568 1.828 -0.042 0.417 1.000 0.500 CB 1.162 7 residues pruned to eliminate duplicates Z: 6 6.962 1.775 0.248 0.465 1.000 0.400 O 1.455 6 residues pruned to eliminate duplicates Z: 7 6.446 2.014 0.244 0.705 0.833 0.333 CB 1.045 8 residues pruned to eliminate duplicates Z: 7 2.308 1.349 0.290 0.366 0.833 0.500 CB 0.751 Z: 10 11.377 1.785 0.521 0.739 1.000 0.778 CB 1.127 12 residues pruned to eliminate duplicates Z: 11 9.135 1.541 0.384 0.754 1.000 0.600 CB 1.080 11 residues pruned to eliminate duplicates Z: 10 7.631 1.823 0.361 0.439 0.889 0.333 N 1.229 13 residues pruned to eliminate duplicates Z: 9 7.633 1.689 0.721 0.875 1.000 0.625 CB 0.675 9 residues pruned to eliminate duplicates Z: 16 7.424 1.767 0.170 0.574 0.867 0.533 CB 0.996 16 residues pruned to eliminate duplicates Z: 16 10.063 1.799 0.408 0.588 0.933 0.533 CB 1.010 14 residues pruned to eliminate duplicates Z: 9 8.737 1.744 0.373 0.853 1.000 0.750 CB 0.954 9 residues pruned to eliminate duplicates Z: 14 9.095 1.816 0.503 0.534 0.769 0.615 CB 1.163 14 residues pruned to eliminate duplicates Z: 7 4.027 1.709 0.128 0.390 0.833 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 16 7.515 1.588 0.554 0.427 0.867 0.533 CB 0.978 Z: 14 14.754 1.828 0.291 0.850 1.000 1.000 CB 1.285 14 residues pruned to eliminate duplicates Z: 17 13.982 1.809 0.511 0.666 0.938 0.688 CB 1.170 26 residues pruned to eliminate duplicates Z: 13 14.567 1.914 0.387 0.798 1.000 0.833 CB 1.220 13 residues pruned to eliminate duplicates Z: 15 14.486 1.866 0.627 0.527 0.857 0.500 CB 1.448 15 residues pruned to eliminate duplicates Z: 12 13.174 1.935 0.573 0.643 0.818 0.727 CB 1.395 12 residues pruned to eliminate duplicates Z: 12 13.544 1.990 0.693 0.686 0.909 0.636 CB 1.124 12 residues pruned to eliminate duplicates Z: 11 14.996 2.031 0.534 0.705 0.800 0.800 CB 1.578 11 residues pruned to eliminate duplicates Z: 19 11.313 1.727 0.634 0.486 0.722 0.389 N 1.327 19 residues pruned to eliminate duplicates Z: 13 17.150 1.949 0.636 0.691 0.917 0.500 CB 1.423 20 residues pruned to eliminate duplicates Z: 17 14.921 1.782 0.543 0.666 0.938 0.625 CB 1.241 16 residues pruned to eliminate duplicates Z: 15 23.076 1.926 0.769 0.751 1.000 0.500 CB 1.447 15 residues pruned to eliminate duplicates Z: 13 22.976 1.948 0.934 0.823 1.000 0.583 CB 1.331 14 residues pruned to eliminate duplicates Z: 14 22.959 1.916 0.754 0.818 1.000 0.615 CB 1.438 14 residues pruned to eliminate duplicates Z: 17 18.488 1.830 0.717 0.672 0.938 0.562 CB 1.339 17 residues pruned to eliminate duplicates Z: 6 5.918 1.586 1.037 0.489 0.800 0.600 N 1.036 6 residues pruned to eliminate duplicates Z: 7 7.555 1.724 0.392 0.679 0.833 0.500 CB 1.308 7 residues pruned to eliminate duplicates Z: 6 10.215 1.744 0.715 0.647 1.000 0.600 N 1.332 6 residues pruned to eliminate duplicates Z: 9 15.034 1.846 0.456 0.815 1.000 0.750 N 1.503 9 residues pruned to eliminate duplicates Z: 10 15.839 1.819 0.799 0.741 1.000 0.667 N 1.299 10 residues pruned to eliminate duplicates Z: 9 10.843 1.848 0.620 0.676 0.875 0.500 N 1.245 9 residues pruned to eliminate duplicates Z: 9 11.847 1.743 0.921 0.777 0.875 0.750 N 1.119 9 residues pruned to eliminate duplicates Z: 10 17.610 1.813 0.858 0.880 1.000 0.889 N 1.262 10 residues pruned to eliminate duplicates 6 1.049 1.409 0.692 0.100 0.800 0.000 CB 0.410 ? Z: 11 6.845 1.590 0.395 0.428 0.800 0.200 C 1.315 Z: 15 13.461 1.712 0.373 0.813 0.857 0.786 CB 1.359 22 residues pruned to eliminate duplicates Z: 14 14.796 1.785 0.454 0.861 0.923 0.846 CB 1.259 14 residues pruned to eliminate duplicates Z: 12 13.546 1.828 0.327 0.880 1.000 0.909 CB 1.220 12 residues pruned to eliminate duplicates Z: 10 10.829 1.943 0.412 0.706 0.778 0.556 CB 1.402 10 residues pruned to eliminate duplicates Z: 12 14.075 1.897 0.724 0.755 0.818 0.455 CB 1.263 12 residues pruned to eliminate duplicates Z: 13 9.908 1.778 0.477 0.663 0.750 0.417 CB 1.249 13 residues pruned to eliminate duplicates Z: 13 8.574 1.710 0.544 0.499 0.750 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 9 12.699 2.022 0.660 0.742 0.750 0.500 CB 1.435 9 residues pruned to eliminate duplicates Z: 11 15.016 1.881 0.500 0.817 0.900 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 14 17.160 1.724 0.627 0.802 1.000 0.538 CB 1.304 15 residues pruned to eliminate duplicates Z: 15 15.876 1.627 0.598 0.825 0.929 0.714 CB 1.326 15 residues pruned to eliminate duplicates Z: 15 14.230 1.747 0.639 0.686 0.929 0.571 CB 1.205 15 residues pruned to eliminate duplicates Z: 15 10.319 1.735 0.374 0.575 0.786 0.571 CB 1.370 17 residues pruned to eliminate duplicates Z: 10 13.938 2.044 0.402 0.793 0.889 0.667 CB 1.410 18 residues pruned to eliminate duplicates Z: 14 15.838 1.774 0.758 0.792 0.923 0.615 CB 1.180 13 residues pruned to eliminate duplicates Z: 12 15.011 1.823 0.860 0.775 0.818 0.727 CB 1.279 12 residues pruned to eliminate duplicates Z: 11 11.730 2.027 0.587 0.644 0.800 0.800 CB 1.259 11 residues pruned to eliminate duplicates Z: 10 12.298 1.953 0.430 0.578 0.889 0.778 CB 1.533 10 residues pruned to eliminate duplicates Z: 11 11.947 1.882 0.735 0.697 0.900 0.600 CB 1.074 13 residues pruned to eliminate duplicates Z: 12 12.346 1.827 0.580 0.706 0.909 0.545 CB 1.176 13 residues pruned to eliminate duplicates Z: 8 5.853 1.673 0.763 0.791 0.857 0.429 CB 0.677 6 residues pruned to eliminate duplicates Z: 12 11.767 1.817 0.279 0.782 1.000 0.727 CB 1.191 12 residues pruned to eliminate duplicates Z: 10 9.668 1.766 0.604 0.882 0.889 0.556 CB 0.927 9 residues pruned to eliminate duplicates Z: 7 6.324 1.663 0.406 0.524 0.833 0.667 N 1.294 15 residues pruned to eliminate duplicates Z: 6 4.613 1.587 0.546 0.464 0.800 0.600 O 1.090 6 residues pruned to eliminate duplicates Z: 9 6.478 1.980 0.105 0.543 1.000 0.500 CB 1.004 9 residues pruned to eliminate duplicates Z: 11 8.186 2.001 0.215 0.547 0.900 0.400 CB 1.129 11 residues pruned to eliminate duplicates Z: 12 9.194 1.972 0.201 0.532 1.000 0.545 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 9.307 1.979 0.171 0.526 1.000 0.545 CB 1.180 12 residues pruned to eliminate duplicates Z: 9 9.506 1.630 0.774 0.751 0.750 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 9 4.954 1.643 0.339 0.520 0.750 0.500 CB 1.041 9 residues pruned to eliminate duplicates Z: 8 3.539 1.448 0.001 0.537 1.000 0.429 N 0.890 8 residues pruned to eliminate duplicates Z: 9 7.456 1.739 0.485 0.646 0.750 0.375 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 6.949 1.701 0.366 0.747 0.857 0.286 CB 1.057 8 residues pruned to eliminate duplicates Z: 10 5.561 1.587 0.633 0.791 0.889 0.333 CB 0.623 9 residues pruned to eliminate duplicates Z: 9 9.948 1.719 0.521 0.790 0.875 0.750 CB 1.191 9 residues pruned to eliminate duplicates Z: 6 5.893 1.687 0.557 0.683 0.800 0.200 CB 1.060 6 residues pruned to eliminate duplicates Z: 11 8.088 1.541 0.659 0.503 0.900 0.400 CB 1.108 10 residues pruned to eliminate duplicates Z: 6 5.652 1.816 0.929 0.325 1.000 0.400 CB 0.874 Z: 6 7.336 1.783 1.009 0.334 1.000 0.200 CB 1.098 5 residues pruned to eliminate duplicates Z: 6 6.052 1.754 0.544 0.478 0.800 0.800 CB 1.277 Z: 9 10.336 1.940 0.320 0.633 1.000 0.750 CB 1.260 6 residues pruned to eliminate duplicates Z: 10 7.107 1.823 0.281 0.563 0.889 0.556 CB 1.074 9 residues pruned to eliminate duplicates Z: 11 7.381 1.913 0.352 0.488 0.800 0.800 CB 1.142 28 residues pruned to eliminate duplicates Z: 8 2.795 1.554 0.561 0.207 0.571 0.286 N 1.079 Z: 6 4.855 1.489 0.486 0.463 0.800 0.400 O 1.273 6 residues pruned to eliminate duplicates Z: 18 5.635 1.668 0.252 0.219 0.706 0.353 CB 1.289 20 residues pruned to eliminate duplicates Z: 9 5.158 1.279 0.366 0.652 0.875 0.625 O 1.036 9 residues pruned to eliminate duplicates Z: 13 5.661 1.819 0.458 0.244 0.667 0.333 CB 1.241 13 residues pruned to eliminate duplicates Z: 11 5.779 1.773 0.380 0.350 0.700 0.300 CB 1.255 11 residues pruned to eliminate duplicates Z: 6 2.816 1.723 0.154 0.206 0.800 0.600 N 1.122 6 residues pruned to eliminate duplicates Z: 6 3.911 1.880 0.288 0.234 0.800 0.600 N 1.231 6 residues pruned to eliminate duplicates Z: 21 11.792 1.593 0.446 0.567 0.850 0.500 N 1.262 21 residues pruned to eliminate duplicates Z: 13 9.281 1.923 0.276 0.601 0.750 0.583 CB 1.322 13 residues pruned to eliminate duplicates Z: 11 10.156 1.933 0.236 0.650 0.800 0.700 CB 1.461 11 residues pruned to eliminate duplicates Z: 16 16.388 1.977 0.303 0.748 0.933 0.867 CB 1.409 16 residues pruned to eliminate duplicates Z: 16 20.278 1.945 0.454 0.831 1.000 0.733 O 1.391 15 residues pruned to eliminate duplicates Z: 15 19.305 1.999 0.516 0.807 0.929 0.643 CB 1.403 15 residues pruned to eliminate duplicates Z: 15 16.964 1.917 0.291 0.845 1.000 0.786 CB 1.362 15 residues pruned to eliminate duplicates Z: 16 14.904 1.841 0.464 0.635 0.933 0.533 CB 1.348 16 residues pruned to eliminate duplicates Z: 16 13.736 1.981 0.279 0.687 0.867 0.667 CB 1.361 16 residues pruned to eliminate duplicates Z: 17 16.007 1.950 0.432 0.667 0.938 0.750 CB 1.310 17 residues pruned to eliminate duplicates Z: 17 14.626 1.956 0.416 0.659 0.875 0.688 CB 1.302 17 residues pruned to eliminate duplicates Z: 17 13.905 1.928 0.535 0.674 0.875 0.688 CB 1.143 17 residues pruned to eliminate duplicates Z: 15 20.574 2.054 0.518 0.748 1.000 0.714 CB 1.412 15 residues pruned to eliminate duplicates Z: 11 14.466 1.972 0.444 0.829 0.900 0.600 CB 1.343 11 residues pruned to eliminate duplicates Z: 10 10.184 2.093 0.142 0.669 0.889 0.556 CB 1.367 10 residues pruned to eliminate duplicates Z: 11 16.569 1.985 0.546 0.729 0.900 0.600 CB 1.543 11 residues pruned to eliminate duplicates Z: 9 17.512 2.126 0.432 0.704 1.000 0.750 O 1.689 9 residues pruned to eliminate duplicates Z: 12 11.110 2.002 0.227 0.718 0.727 0.455 CB 1.540 12 residues pruned to eliminate duplicates Z: 14 12.986 1.855 0.336 0.690 0.846 0.692 CB 1.442 14 residues pruned to eliminate duplicates Z: 13 12.367 1.928 0.271 0.653 0.833 0.667 CB 1.517 13 residues pruned to eliminate duplicates Z: 13 20.320 1.978 0.488 0.814 1.000 0.500 CB 1.517 11 residues pruned to eliminate duplicates Z: 9 17.583 2.000 0.581 0.801 0.875 0.750 O 1.728 9 residues pruned to eliminate duplicates Z: 12 19.273 1.841 0.644 0.832 1.000 0.727 CB 1.442 9 residues pruned to eliminate duplicates Z: 12 19.038 1.868 0.641 0.896 1.000 0.909 CB 1.342 12 residues pruned to eliminate duplicates Z: 10 16.257 2.039 0.323 0.841 1.000 0.778 CB 1.498 10 residues pruned to eliminate duplicates Z: 12 17.440 1.882 0.648 0.686 0.909 0.545 N 1.574 12 residues pruned to eliminate duplicates Z: 10 9.833 1.908 0.290 0.680 0.889 0.778 N 1.269 10 residues pruned to eliminate duplicates Z: 15 14.084 1.777 0.529 0.629 0.857 0.643 CB 1.432 15 residues pruned to eliminate duplicates Z: 11 18.264 1.966 0.445 0.778 1.000 0.800 N 1.590 11 residues pruned to eliminate duplicates Z: 11 17.099 1.945 0.421 0.765 1.000 0.700 CB 1.546 11 residues pruned to eliminate duplicates Z: 12 16.176 1.898 0.370 0.798 1.000 0.909 CB 1.445 12 residues pruned to eliminate duplicates Z: 9 2.609 1.515 0.706 0.256 0.500 0.250 N 0.944 4 residues pruned to eliminate duplicates Z: 6 7.973 1.687 0.821 0.485 1.000 0.800 O 1.179 7 residues pruned to eliminate duplicates Z: 6 5.467 1.481 0.594 0.556 1.000 0.600 O 0.980 6 residues pruned to eliminate duplicates Z: 9 6.077 1.844 0.132 0.351 0.875 0.375 CB 1.382 28 residues pruned to eliminate duplicates Z: 6 3.280 1.329 0.383 0.422 0.800 0.400 N 1.082 455 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 8 D: 9 E: 6 F: 6 G: 9 H: 7 I: 10 J: 11 K: 7 L: 12 M: 8 N: 8 O: 7 P: 13 Q: 7 R: 6 S: 19 T: 14 U: 8 V: 7 W: 15 X: 25 Y: 19 Z: 16 Z: 14 Z: 11 Z: 24 Z: 13 Z: 13 Z: 11 Z: 23 Z: 16 Z: 15 Z: 12 Z: 11 Z: 9 Z: 10 CC for partial structure against native data = 17.12 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.488, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.626, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4245 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 962 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 14.598 1.897 0.571 0.651 0.857 0.643 CB 1.327 B: 12 21.899 2.118 0.968 0.728 0.727 0.636 O 1.773 C: 6 8.392 2.301 0.822 0.748 0.800 0.800 CB 0.896 D: 10 7.074 1.970 0.436 0.806 0.889 0.778 CB 0.718 E: 16 8.646 2.031 -0.017 0.469 0.800 0.667 CB 1.442 F: 13 20.045 1.913 0.878 0.802 1.000 0.583 CB 1.238 15 residues pruned to eliminate duplicates G: 8 10.413 2.197 0.440 0.594 0.714 0.429 N 1.592 H: 14 10.356 1.835 0.231 0.783 0.846 0.615 CB 1.171 I: 11 12.099 1.816 0.432 0.897 1.000 0.900 CB 1.054 13 residues pruned to eliminate duplicates J: 7 9.834 2.188 0.037 0.627 1.000 0.833 CB 1.570 8 residues pruned to eliminate duplicates K: 9 7.542 1.837 0.115 0.640 0.875 0.625 CB 1.304 L: 8 14.777 2.070 0.466 0.901 1.000 0.857 O 1.313 M: 20 12.524 1.982 0.497 0.411 0.895 0.579 CB 1.189 N: 12 15.233 1.851 0.673 0.814 0.909 0.818 O 1.242 O: 12 17.498 1.867 0.594 0.902 1.000 1.000 CB 1.264 11 residues pruned to eliminate duplicates P: 12 6.661 1.889 0.257 0.511 0.636 0.364 CB 1.315 Q: 14 13.421 1.658 0.488 0.870 1.000 0.692 CB 1.101 12 residues pruned to eliminate duplicates R: 7 6.537 1.883 0.487 0.438 0.833 0.667 CB 1.219 S: 9 5.330 1.757 0.419 0.820 0.875 0.625 CB 0.655 T: 7 7.985 1.914 0.498 0.468 0.833 0.833 CB 1.409 U: 11 15.413 1.828 0.460 0.874 1.000 0.900 CB 1.329 12 residues pruned to eliminate duplicates V: 8 7.401 1.912 0.594 0.558 0.714 0.571 N 1.215 W: 9 14.197 1.946 0.274 0.744 1.000 0.375 CB 1.627 9 residues pruned to eliminate duplicates X: 8 13.027 2.108 0.484 0.478 1.000 0.571 CB 1.610 8 residues pruned to eliminate duplicates Y: 9 6.806 1.926 0.045 0.544 0.875 0.500 CB 1.308 Z: 10 4.814 1.678 0.614 0.276 0.667 0.444 CB 1.144 Z: 7 4.469 1.619 0.276 0.552 0.667 0.500 CB 1.260 7 residues pruned to eliminate duplicates Z: 15 15.961 1.866 0.516 0.707 0.929 0.429 CB 1.346 15 residues pruned to eliminate duplicates Z: 6 2.101 1.873 0.116 0.571 0.800 0.600 CB 0.524 Z: 12 16.834 2.078 0.294 0.888 1.000 0.727 CB 1.359 Z: 17 6.414 1.943 0.108 0.286 0.688 0.438 CB 1.378 17 residues pruned to eliminate duplicates Z: 12 9.077 1.963 0.051 0.528 0.909 0.545 CB 1.420 Z: 8 5.759 1.897 0.120 0.488 0.857 0.429 N 1.209 Z: 15 14.069 1.943 0.705 0.821 0.929 0.357 CB 0.925 Z: 6 4.400 2.010 0.766 0.594 0.800 0.600 CB 0.634 6 residues pruned to eliminate duplicates Z: 8 7.064 1.822 0.496 0.577 0.857 0.714 CB 1.060 Z: 12 19.984 2.034 0.761 0.722 0.818 0.455 CB 1.682 13 residues pruned to eliminate duplicates Z: 9 13.632 1.723 0.798 0.835 1.000 0.625 N 1.166 Z: 6 4.493 2.026 0.949 0.664 0.600 0.600 CB 0.728 6 residues pruned to eliminate duplicates Z: 7 3.584 1.701 -0.006 0.306 1.000 0.500 CB 1.073 Z: 8 3.518 1.719 0.588 0.251 0.714 0.429 N 0.909 Z: 7 3.382 1.755 0.441 0.371 0.667 0.500 CB 0.940 Z: 10 4.149 1.785 0.148 0.337 0.778 0.444 CB 1.037 Z: 10 8.376 1.671 0.316 0.876 1.000 0.889 CB 0.923 9 residues pruned to eliminate duplicates Z: 12 18.367 1.928 0.484 0.826 0.909 0.636 O 1.605 Z: 6 2.404 1.387 1.080 0.297 0.800 0.600 CB 0.584 Z: 16 12.674 2.041 0.456 0.514 0.867 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 12 9.075 1.898 0.216 0.848 0.909 0.818 CB 0.967 Z: 11 14.270 1.838 0.916 0.755 0.800 0.600 CB 1.276 11 residues pruned to eliminate duplicates Z: 7 6.073 2.164 0.198 0.719 0.833 0.833 CB 0.942 Z: 9 8.732 1.899 0.454 0.484 0.750 0.250 CB 1.515 10 residues pruned to eliminate duplicates 6 1.803 1.368 0.496 0.281 0.600 0.600 CB 0.841 ? Z: 9 12.782 2.022 0.715 0.511 0.875 0.750 CB 1.473 8 residues pruned to eliminate duplicates Z: 7 10.665 1.824 0.414 0.644 1.000 1.000 CA 1.476 Z: 13 6.689 1.656 0.596 0.419 0.667 0.417 N 1.192 11 residues pruned to eliminate duplicates Z: 7 4.018 1.703 -0.033 0.558 1.000 0.667 CB 0.942 Z: 14 17.589 1.878 0.429 0.805 1.000 0.769 CB 1.393 Z: 9 4.740 1.827 0.119 0.575 0.750 0.375 CB 1.017 9 residues pruned to eliminate duplicates Z: 8 8.761 1.836 0.770 0.509 0.714 0.571 CB 1.414 7 residues pruned to eliminate duplicates Z: 20 8.113 1.766 0.324 0.273 0.737 0.211 CB 1.397 9 residues pruned to eliminate duplicates Z: 6 3.685 1.726 0.567 0.860 1.000 0.800 CB 0.448 Z: 7 5.943 2.020 0.043 0.561 0.833 0.500 CB 1.303 9 residues pruned to eliminate duplicates Z: 13 12.808 1.861 0.512 0.640 0.750 0.583 O 1.536 11 residues pruned to eliminate duplicates Z: 13 7.064 1.898 0.541 0.318 0.583 0.500 CB 1.461 8 residues pruned to eliminate duplicates Z: 16 15.972 1.824 0.600 0.723 0.867 0.600 CB 1.334 16 residues pruned to eliminate duplicates Z: 6 3.670 1.564 0.535 0.516 0.800 0.400 N 0.841 Z: 9 13.897 1.912 0.536 0.823 1.000 0.875 CB 1.264 12 residues pruned to eliminate duplicates Z: 7 5.540 1.768 0.250 0.507 1.000 0.500 N 1.016 Z: 13 9.524 1.934 0.654 0.868 0.833 0.417 CB 0.754 Z: 6 9.233 2.092 0.038 0.772 1.000 0.800 N 1.494 Z: 6 6.478 2.087 0.277 0.822 1.000 1.000 CB 0.822 6 residues pruned to eliminate duplicates Z: 8 2.877 1.586 -0.048 0.407 0.714 0.429 CB 1.112 Z: 16 12.493 1.890 0.329 0.809 0.867 0.600 CB 1.132 12 residues pruned to eliminate duplicates Z: 9 7.176 1.824 0.303 0.536 0.875 0.625 CB 1.177 7 residues pruned to eliminate duplicates Z: 10 7.401 1.949 0.502 0.391 1.000 0.556 CB 0.946 7 residues pruned to eliminate duplicates Z: 10 10.737 1.791 0.410 0.789 1.000 0.667 CB 1.099 9 residues pruned to eliminate duplicates Z: 13 6.900 1.789 0.127 0.400 0.833 0.667 CB 1.317 13 residues pruned to eliminate duplicates 7 1.657 1.848 -0.010 0.245 0.667 0.500 CB 0.745 ? Z: 13 17.084 2.015 0.628 0.833 0.750 0.750 CB 1.504 8 residues pruned to eliminate duplicates Z: 8 5.426 1.955 -0.114 0.671 0.857 0.429 CB 1.179 8 residues pruned to eliminate duplicates Z: 10 8.526 1.691 0.301 0.901 1.000 0.889 CB 0.922 10 residues pruned to eliminate duplicates Z: 8 4.394 1.769 0.176 0.501 0.714 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 8 15.758 1.994 0.644 0.807 1.000 0.857 CB 1.391 Z: 13 6.534 1.866 0.307 0.351 0.667 0.583 CB 1.363 7 residues pruned to eliminate duplicates Z: 10 11.776 1.827 0.351 0.696 0.889 0.333 N 1.496 10 residues pruned to eliminate duplicates Z: 12 17.553 1.817 0.702 0.837 0.909 0.727 CB 1.408 Z: 8 4.227 1.765 0.013 0.517 0.857 0.571 CB 1.026 7 residues pruned to eliminate duplicates Z: 9 17.903 2.102 0.468 0.861 1.000 0.625 O 1.508 9 residues pruned to eliminate duplicates Z: 8 9.006 1.877 0.569 0.787 0.857 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 10 10.522 1.856 0.470 0.822 1.000 0.556 CB 0.972 10 residues pruned to eliminate duplicates Z: 13 15.742 1.998 0.488 0.864 1.000 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 10 15.056 2.161 0.389 0.727 0.889 0.556 CB 1.532 10 residues pruned to eliminate duplicates Z: 11 19.327 1.868 0.971 0.857 0.900 0.800 CB 1.360 11 residues pruned to eliminate duplicates Z: 9 7.521 1.777 0.389 0.573 0.750 0.750 CB 1.338 Z: 13 9.511 1.993 0.362 0.823 0.833 0.667 CB 0.918 11 residues pruned to eliminate duplicates Z: 15 14.391 1.987 0.310 0.802 0.929 0.714 CB 1.221 15 residues pruned to eliminate duplicates Z: 7 9.720 1.863 0.846 0.553 0.833 0.667 N 1.316 8 residues pruned to eliminate duplicates Z: 9 8.215 1.529 0.725 0.818 0.875 0.750 CB 0.956 9 residues pruned to eliminate duplicates Z: 6 4.082 1.883 0.354 0.262 0.800 0.600 O 1.175 Z: 8 4.655 1.540 0.291 0.465 0.857 0.429 CB 1.071 6 residues pruned to eliminate duplicates Z: 11 4.051 1.733 0.154 0.189 0.700 0.300 O 1.328 11 residues pruned to eliminate duplicates Z: 13 8.802 1.941 0.328 0.314 0.833 0.583 CB 1.454 12 residues pruned to eliminate duplicates Z: 11 12.688 1.849 0.550 0.822 0.900 0.600 CB 1.177 Z: 13 17.350 1.966 0.336 0.830 1.000 0.833 CB 1.434 13 residues pruned to eliminate duplicates Z: 8 5.337 1.753 0.200 0.480 1.000 1.000 CB 0.979 Z: 11 6.410 1.834 0.000 0.605 0.800 0.700 CB 1.250 14 residues pruned to eliminate duplicates Z: 9 19.783 1.799 1.016 0.831 1.000 0.750 CB 1.449 11 residues pruned to eliminate duplicates Z: 11 17.332 1.808 0.456 0.911 1.000 0.800 CB 1.475 11 residues pruned to eliminate duplicates Z: 8 9.812 1.637 0.660 0.704 0.857 0.714 O 1.322 8 residues pruned to eliminate duplicates Z: 7 11.548 2.159 0.412 0.633 0.833 0.667 O 1.638 7 residues pruned to eliminate duplicates Z: 11 3.446 1.592 0.618 0.407 0.700 0.500 CB 0.666 Z: 14 7.583 1.725 0.438 0.315 0.769 0.462 CB 1.353 13 residues pruned to eliminate duplicates Z: 9 5.192 1.879 0.262 0.819 0.875 0.750 CB 0.671 9 residues pruned to eliminate duplicates Z: 9 7.996 1.831 0.567 0.604 0.750 0.750 CB 1.190 8 residues pruned to eliminate duplicates Z: 13 22.011 1.783 0.869 0.847 1.000 0.667 CB 1.416 13 residues pruned to eliminate duplicates Z: 14 15.365 1.757 0.618 0.889 0.923 0.769 CB 1.169 12 residues pruned to eliminate duplicates Z: 7 3.038 1.402 0.848 0.292 0.833 0.333 CB 0.725 Z: 7 7.569 1.735 0.495 0.502 0.833 0.667 O 1.427 Z: 6 7.027 1.846 0.622 0.480 0.800 0.600 CB 1.339 Z: 9 11.273 1.715 1.161 0.708 0.875 0.875 CB 1.017 10 residues pruned to eliminate duplicates Z: 7 2.181 1.676 0.099 0.138 0.833 0.500 CB 0.909 Z: 10 3.993 1.657 0.286 0.279 0.889 0.333 CB 0.902 Z: 15 19.565 1.979 0.680 0.878 1.000 0.643 CB 1.141 21 residues pruned to eliminate duplicates Z: 7 3.024 1.642 0.424 0.376 0.667 0.500 CB 0.904 Z: 6 5.538 2.048 0.201 0.653 0.800 0.800 CB 1.091 Z: 10 8.030 1.912 0.583 0.840 1.000 0.667 CB 0.660 10 residues pruned to eliminate duplicates Z: 7 3.278 1.853 0.117 0.350 0.833 0.500 CB 0.913 7 residues pruned to eliminate duplicates Z: 9 3.004 1.553 0.273 0.404 0.750 0.125 CB 0.792 Z: 8 11.668 1.793 1.014 0.862 1.000 0.714 CB 0.896 6 residues pruned to eliminate duplicates Z: 7 3.239 1.734 0.262 0.382 0.833 0.667 CB 0.821 Z: 13 17.575 1.976 0.624 0.831 1.000 0.750 CB 1.188 12 residues pruned to eliminate duplicates Z: 6 5.137 1.819 0.809 0.886 1.000 1.000 CB 0.504 Z: 12 11.289 1.681 0.747 0.840 1.000 0.727 CB 0.864 11 residues pruned to eliminate duplicates Z: 7 3.555 1.268 0.628 0.517 0.833 0.667 CB 0.830 Z: 14 11.554 1.848 0.536 0.712 0.846 0.692 CB 1.101 14 residues pruned to eliminate duplicates Z: 6 4.841 1.347 0.664 0.758 1.000 0.400 CB 0.768 Z: 7 2.957 1.634 -0.213 0.643 0.833 0.667 CB 0.985 Z: 9 12.301 1.892 0.279 0.835 0.875 0.750 O 1.538 9 residues pruned to eliminate duplicates Z: 19 7.715 1.828 0.229 0.461 0.778 0.444 CB 1.083 9 residues pruned to eliminate duplicates Z: 10 7.177 1.747 0.712 0.419 0.889 0.556 CB 0.979 Z: 9 11.483 1.798 0.949 0.842 0.875 0.250 N 0.987 9 residues pruned to eliminate duplicates Z: 7 11.023 1.859 0.423 0.706 1.000 0.833 CB 1.411 Z: 9 12.762 1.825 0.766 0.825 0.875 0.875 N 1.208 9 residues pruned to eliminate duplicates Z: 11 5.643 1.846 0.058 0.439 0.800 0.600 CB 1.216 6 residues pruned to eliminate duplicates Z: 7 2.581 1.692 0.099 0.580 0.833 0.500 CB 0.629 Z: 13 21.522 1.941 0.637 0.904 1.000 1.000 CB 1.392 24 residues pruned to eliminate duplicates Z: 7 5.306 1.893 0.270 0.563 0.833 0.500 CB 1.017 7 residues pruned to eliminate duplicates Z: 13 4.218 1.605 0.121 0.331 0.667 0.250 CB 1.221 10 residues pruned to eliminate duplicates Z: 10 3.887 1.624 0.338 0.287 0.889 0.444 CB 0.853 Z: 14 5.882 1.886 0.086 0.304 0.769 0.231 CB 1.288 14 residues pruned to eliminate duplicates Z: 6 6.795 1.859 -0.172 0.864 1.000 0.800 CB 1.448 Z: 9 2.415 1.542 0.392 0.187 0.625 0.250 CB 0.925 Z: 14 5.506 1.671 0.218 0.373 0.692 0.385 N 1.241 14 residues pruned to eliminate duplicates Z: 6 5.902 1.771 0.374 0.431 0.800 0.400 CB 1.456 Z: 8 3.341 1.734 0.549 0.277 0.571 0.143 N 1.059 8 residues pruned to eliminate duplicates Z: 11 4.300 1.709 0.315 0.269 0.700 0.400 CB 1.124 Z: 8 4.780 1.597 0.244 0.461 1.000 0.429 CB 0.946 Z: 9 4.291 1.827 0.259 0.536 0.750 0.500 CB 0.849 9 residues pruned to eliminate duplicates Z: 9 8.995 1.712 0.557 0.582 0.875 0.500 N 1.261 10 residues pruned to eliminate duplicates Z: 8 2.142 1.407 0.479 0.290 0.714 0.286 CB 0.689 Z: 10 9.007 2.010 0.323 0.909 1.000 0.889 CB 0.801 10 residues pruned to eliminate duplicates Z: 8 5.883 1.403 0.291 0.761 1.000 0.429 CB 0.974 6 residues pruned to eliminate duplicates Z: 7 3.842 1.691 0.513 0.385 0.667 0.667 CB 1.039 Z: 12 8.920 1.882 0.327 0.536 0.818 0.455 CB 1.270 13 residues pruned to eliminate duplicates Z: 10 7.665 1.897 0.198 0.867 0.889 0.778 CB 0.926 9 residues pruned to eliminate duplicates Z: 6 4.640 1.695 0.421 0.578 0.800 0.400 CB 0.999 Z: 15 8.083 1.752 0.380 0.400 0.786 0.429 CB 1.263 15 residues pruned to eliminate duplicates Z: 10 11.745 1.971 0.469 0.838 1.000 0.889 CB 1.010 10 residues pruned to eliminate duplicates Z: 9 3.942 1.591 0.672 0.163 0.625 0.250 CB 1.263 Z: 7 10.579 1.667 0.661 0.834 0.833 0.833 O 1.403 7 residues pruned to eliminate duplicates Z: 14 11.924 2.090 0.456 0.454 0.923 0.538 CB 1.234 14 residues pruned to eliminate duplicates Z: 9 5.650 1.526 0.300 0.517 1.000 0.750 CB 0.989 8 residues pruned to eliminate duplicates Z: 11 3.380 1.652 0.371 0.528 0.600 0.500 CB 0.765 Z: 13 17.559 1.761 0.892 0.811 0.833 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 9 3.316 1.683 0.178 0.325 0.750 0.625 CB 0.955 Z: 10 8.617 1.946 0.579 0.433 1.000 0.778 CB 1.002 12 residues pruned to eliminate duplicates Z: 13 11.476 2.026 0.404 0.857 0.750 0.583 CB 1.145 13 residues pruned to eliminate duplicates Z: 8 18.388 1.951 0.772 0.890 1.000 1.000 CB 1.447 8 residues pruned to eliminate duplicates Z: 10 7.436 1.912 0.024 0.565 1.000 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 12 6.664 1.897 -0.023 0.502 0.909 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 12 15.110 1.713 0.519 0.866 1.000 0.636 CB 1.282 12 residues pruned to eliminate duplicates Z: 12 7.683 1.923 0.558 0.681 0.818 0.364 CB 0.800 12 residues pruned to eliminate duplicates Z: 14 12.019 1.935 0.569 0.909 0.923 0.769 CB 0.844 13 residues pruned to eliminate duplicates Z: 8 4.483 1.588 0.525 0.408 0.857 0.714 CB 0.899 15 residues pruned to eliminate duplicates Z: 11 14.520 1.809 0.498 0.885 1.000 1.000 CB 1.224 11 residues pruned to eliminate duplicates Z: 8 10.277 1.949 0.467 0.435 0.857 0.429 O 1.696 7 residues pruned to eliminate duplicates Z: 12 7.656 1.464 0.346 0.819 0.909 0.636 CB 0.977 Z: 8 2.185 1.673 -0.039 0.347 0.714 0.429 CB 0.849 Z: 11 8.791 1.860 0.251 0.562 0.800 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 7 4.012 1.611 0.377 0.343 0.833 0.500 N 1.051 Z: 14 5.310 1.664 0.278 0.252 0.769 0.385 CB 1.197 14 residues pruned to eliminate duplicates Z: 12 18.668 1.742 0.856 0.831 1.000 0.545 CB 1.307 12 residues pruned to eliminate duplicates Z: 14 6.510 1.509 0.272 0.565 0.923 0.615 CB 0.957 13 residues pruned to eliminate duplicates Z: 12 8.469 1.864 0.373 0.299 0.909 0.455 CB 1.374 15 residues pruned to eliminate duplicates Z: 8 3.002 1.752 -0.036 0.705 1.000 0.714 CB 0.558 Z: 7 2.197 1.434 0.447 0.520 0.667 0.333 CB 0.636 Z: 8 5.564 1.816 0.276 0.568 0.571 0.571 N 1.488 8 residues pruned to eliminate duplicates Z: 10 4.706 1.869 0.524 0.478 0.667 0.444 CB 0.844 9 residues pruned to eliminate duplicates Z: 6 3.758 1.847 0.216 0.795 0.800 0.800 CB 0.722 Z: 9 7.596 1.311 0.868 0.817 0.875 0.625 CB 0.952 Z: 10 14.480 2.068 0.779 0.804 0.889 0.778 CB 1.132 10 residues pruned to eliminate duplicates Z: 10 3.171 1.528 0.637 0.254 0.556 0.333 N 1.008 Z: 14 10.750 1.976 0.498 0.427 0.846 0.538 CB 1.284 14 residues pruned to eliminate duplicates Z: 12 13.153 1.888 0.158 0.852 1.000 0.818 CB 1.341 12 residues pruned to eliminate duplicates Z: 13 6.660 1.702 0.434 0.787 1.000 0.667 CB 0.612 13 residues pruned to eliminate duplicates Z: 15 19.108 1.935 0.856 0.699 0.857 0.714 CB 1.383 14 residues pruned to eliminate duplicates Z: 7 5.926 1.765 0.068 0.603 1.000 0.500 CB 1.163 Z: 6 4.610 1.748 0.342 0.435 0.800 0.400 CB 1.176 Z: 9 7.202 1.909 0.034 0.731 0.750 0.500 N 1.397 9 residues pruned to eliminate duplicates Z: 11 5.061 1.653 0.200 0.880 1.000 0.900 CB 0.584 Z: 6 5.392 1.700 0.978 0.494 0.800 0.400 CB 0.902 5 residues pruned to eliminate duplicates Z: 14 5.542 1.609 0.314 0.169 0.846 0.231 CB 1.285 14 residues pruned to eliminate duplicates Z: 10 5.355 1.621 0.463 0.520 0.778 0.333 CB 0.949 9 residues pruned to eliminate duplicates Z: 7 3.874 1.784 0.347 0.563 0.500 0.167 CB 1.238 Z: 7 13.395 1.849 0.652 0.884 1.000 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 6 2.809 1.667 0.425 0.101 0.600 0.400 CB 1.467 Z: 8 3.773 1.575 0.398 0.445 0.714 0.571 CB 0.960 Z: 8 11.766 1.948 0.703 0.836 0.714 0.429 N 1.404 8 residues pruned to eliminate duplicates Z: 10 9.371 1.815 0.688 0.829 1.000 0.889 CB 0.767 10 residues pruned to eliminate duplicates Z: 6 4.699 2.231 0.570 0.835 1.000 1.000 CB 0.449 6 residues pruned to eliminate duplicates Z: 13 18.893 2.046 0.469 0.855 1.000 0.833 CB 1.339 13 residues pruned to eliminate duplicates Z: 9 4.501 1.759 0.286 0.448 0.750 0.375 CB 0.989 Z: 8 3.725 1.491 0.599 0.275 0.857 0.429 CB 0.889 Z: 10 3.519 1.755 0.494 0.485 0.667 0.556 CB 0.682 Z: 9 23.588 2.062 0.636 0.866 1.000 1.000 N 1.809 12 residues pruned to eliminate duplicates Z: 6 7.499 1.927 0.488 0.458 1.000 0.200 CB 1.221 Z: 10 8.796 1.908 0.310 0.558 0.778 0.667 CB 1.426 14 residues pruned to eliminate duplicates Z: 12 8.203 1.921 0.379 0.394 0.727 0.545 CB 1.436 12 residues pruned to eliminate duplicates Z: 12 10.978 1.696 0.501 0.633 0.909 0.727 CB 1.263 12 residues pruned to eliminate duplicates Z: 8 7.152 1.943 -0.011 0.628 0.857 0.571 CB 1.455 7 residues pruned to eliminate duplicates Z: 14 8.901 1.667 0.394 0.509 0.923 0.538 CB 1.140 Z: 6 5.788 1.672 0.329 0.598 0.800 0.800 CB 1.327 6 residues pruned to eliminate duplicates Z: 6 3.294 1.628 0.824 0.100 0.600 0.200 CB 1.378 Z: 8 7.301 1.736 0.818 0.745 0.857 0.857 CB 0.819 Z: 10 4.510 1.698 0.092 0.629 0.778 0.667 CB 0.924 10 residues pruned to eliminate duplicates Z: 7 2.728 1.579 0.545 0.274 0.667 0.167 CB 0.885 Z: 7 3.434 1.909 0.648 0.083 0.667 0.333 N 1.146 Z: 8 2.817 1.678 0.069 0.326 0.571 0.286 CB 1.257 6 1.860 1.232 0.563 0.399 0.800 0.800 CB 0.601 ? Z: 15 16.365 1.940 0.712 0.889 1.000 0.786 CB 0.949 15 residues pruned to eliminate duplicates Z: 6 5.875 1.604 0.599 0.554 0.800 0.600 CB 1.215 Z: 6 4.737 1.496 0.339 0.377 1.000 0.800 O 1.207 Z: 13 7.818 1.724 0.313 0.451 0.917 0.417 CB 1.143 10 residues pruned to eliminate duplicates Z: 8 7.058 1.649 0.584 0.451 0.714 0.429 O 1.503 8 residues pruned to eliminate duplicates Z: 9 3.562 1.419 0.111 0.384 0.875 0.250 N 1.032 Z: 19 14.652 1.799 0.497 0.516 0.944 0.556 CB 1.337 19 residues pruned to eliminate duplicates Z: 10 4.906 1.733 0.341 0.490 0.778 0.556 CB 0.914 9 residues pruned to eliminate duplicates Z: 6 3.632 1.522 0.818 0.498 0.600 0.400 CB 0.980 Z: 6 2.775 1.761 0.043 0.292 1.000 0.800 CB 0.854 6 residues pruned to eliminate duplicates Z: 12 18.100 1.916 0.686 0.904 1.000 0.909 CB 1.203 13 residues pruned to eliminate duplicates Z: 8 10.779 2.018 0.133 0.631 1.000 0.857 CB 1.576 8 residues pruned to eliminate duplicates Z: 9 6.616 1.714 0.364 0.459 0.750 0.500 CB 1.391 Z: 7 3.496 1.651 0.399 0.430 0.833 0.167 N 0.797 Z: 9 6.506 1.715 0.202 0.586 1.000 0.500 CB 1.028 Z: 9 2.509 1.751 0.228 0.258 0.625 0.375 CB 0.871 9 residues pruned to eliminate duplicates 6 0.867 1.398 -0.111 0.313 0.400 0.400 O 0.960 ? Z: 15 10.771 1.768 0.511 0.628 0.786 0.500 CB 1.216 15 residues pruned to eliminate duplicates Z: 12 9.256 1.920 0.508 0.570 0.818 0.455 CB 1.101 12 residues pruned to eliminate duplicates Z: 8 2.880 1.494 0.459 0.216 0.714 0.143 CB 0.975 Z: 11 14.253 1.910 0.428 0.848 0.800 0.400 CB 1.533 11 residues pruned to eliminate duplicates Z: 6 2.761 1.509 0.541 0.418 0.600 0.400 N 0.964 6 residues pruned to eliminate duplicates 6 1.350 1.331 0.084 0.353 0.600 0.200 O 0.817 ? Z: 7 4.837 1.878 0.553 0.832 0.667 0.500 CB 0.763 Z: 7 3.223 1.463 -0.108 0.281 1.000 0.500 N 1.291 Z: 7 3.457 1.382 0.277 0.371 1.000 0.667 CB 0.918 Z: 18 13.534 1.849 0.512 0.497 0.941 0.529 CB 1.251 18 residues pruned to eliminate duplicates Z: 7 2.097 1.423 0.044 0.261 0.833 0.167 N 0.909 Z: 9 5.093 1.381 0.754 0.444 0.750 0.500 CB 1.049 Z: 6 3.131 1.788 0.109 0.315 0.800 0.600 N 1.083 6 residues pruned to eliminate duplicates Z: 15 6.681 1.534 0.458 0.331 0.786 0.357 CB 1.223 15 residues pruned to eliminate duplicates Z: 7 3.619 1.258 0.508 0.667 1.000 0.833 CB 0.667 Z: 8 3.590 1.691 -0.119 0.442 0.857 0.714 CB 1.127 Z: 12 15.285 1.839 0.514 0.896 1.000 0.818 CB 1.185 9 residues pruned to eliminate duplicates Z: 12 6.185 1.652 0.373 0.365 0.727 0.545 N 1.307 10 residues pruned to eliminate duplicates Z: 6 2.446 1.930 0.539 0.867 1.000 1.000 CB 0.269 Z: 9 3.763 1.809 -0.231 0.498 0.750 0.500 CB 1.278 9 residues pruned to eliminate duplicates 7 1.773 1.460 0.291 0.222 0.500 0.333 CB 1.063 ? Z: 8 3.082 1.384 0.678 0.208 0.714 0.286 CB 0.993 Z: 10 7.172 1.670 0.410 0.490 0.778 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 11 18.511 1.956 0.755 0.861 0.900 0.800 CB 1.392 12 residues pruned to eliminate duplicates Z: 11 8.271 1.943 0.565 0.597 0.900 0.400 CB 0.872 11 residues pruned to eliminate duplicates Z: 11 9.031 1.852 0.501 0.887 0.900 0.900 CB 0.823 10 residues pruned to eliminate duplicates Z: 9 3.325 1.682 0.269 0.299 0.625 0.375 CB 1.103 8 residues pruned to eliminate duplicates Z: 6 4.271 1.230 0.881 0.596 0.800 0.400 O 0.941 Z: 7 2.780 1.551 0.352 0.323 0.667 0.500 CB 0.986 Z: 6 2.737 1.195 0.438 0.693 1.000 0.800 CB 0.597 Z: 9 6.928 1.696 0.221 0.355 1.000 0.750 N 1.383 Z: 8 4.128 1.617 -0.114 0.565 0.857 0.429 CB 1.193 6 1.969 1.340 0.807 0.367 0.600 0.600 CB 0.699 ? Z: 6 6.748 2.024 0.553 0.527 0.800 0.400 CB 1.169 6 residues pruned to eliminate duplicates Z: 11 6.479 1.685 0.348 0.390 0.800 0.500 CB 1.266 15 residues pruned to eliminate duplicates Z: 6 10.505 1.951 0.322 0.773 1.000 0.800 CB 1.431 6 residues pruned to eliminate duplicates Z: 6 5.778 1.688 0.660 0.447 1.000 0.400 CB 0.974 Z: 6 2.812 1.440 0.225 0.738 0.800 0.600 CB 0.720 6 residues pruned to eliminate duplicates Z: 8 4.341 1.522 0.384 0.508 1.000 0.429 CB 0.773 Z: 9 13.520 2.032 0.580 0.839 0.875 0.500 CB 1.271 9 residues pruned to eliminate duplicates Z: 9 3.622 1.565 0.282 0.437 0.750 0.375 CB 0.909 4 residues pruned to eliminate duplicates Z: 13 9.897 1.848 0.313 0.714 0.833 0.667 CB 1.165 13 residues pruned to eliminate duplicates Z: 14 8.750 1.855 0.392 0.240 0.923 0.385 CB 1.375 15 residues pruned to eliminate duplicates Z: 13 15.146 1.942 0.562 0.785 0.833 0.417 CB 1.346 10 residues pruned to eliminate duplicates Z: 12 10.250 1.800 0.408 0.567 0.818 0.364 CB 1.397 Z: 6 4.414 1.205 0.970 0.837 0.800 0.800 CB 0.778 5 residues pruned to eliminate duplicates Z: 18 8.266 1.678 0.398 0.361 0.882 0.353 CB 1.126 18 residues pruned to eliminate duplicates 6 1.738 1.523 -0.104 0.687 1.000 0.800 CB 0.480 ? Z: 6 3.188 1.591 0.292 0.357 0.800 0.600 CB 1.012 Z: 7 4.165 1.577 0.159 0.492 0.833 0.667 CB 1.125 Z: 6 6.172 1.906 0.229 0.826 1.000 0.800 CB 0.888 6 1.813 1.512 0.624 0.297 0.600 0.600 CB 0.690 ? Z: 8 3.644 1.423 0.594 0.327 0.857 0.571 CB 0.857 Z: 10 3.738 1.673 -0.010 0.333 0.778 0.667 CB 1.162 Z: 10 7.520 1.800 0.645 0.581 0.889 0.778 CB 0.881 6 residues pruned to eliminate duplicates Z: 15 18.175 1.884 0.713 0.813 0.929 0.857 CB 1.235 15 residues pruned to eliminate duplicates Z: 6 4.235 1.332 0.335 0.498 1.000 0.600 N 1.067 Z: 16 17.722 1.874 0.507 0.898 0.933 0.800 CB 1.242 16 residues pruned to eliminate duplicates Z: 6 5.148 1.841 0.916 0.300 1.000 0.600 CB 0.817 Z: 7 4.208 1.169 0.932 0.621 0.833 0.500 N 0.814 Z: 6 3.364 1.787 -0.075 0.454 0.800 0.400 CB 1.193 6 residues pruned to eliminate duplicates Z: 6 2.291 1.436 0.449 0.412 0.800 0.400 N 0.675 Z: 8 3.383 1.422 0.414 0.477 0.857 0.429 CB 0.759 Z: 13 10.744 2.109 0.003 0.682 0.917 0.750 CB 1.353 13 residues pruned to eliminate duplicates Z: 7 5.094 1.693 0.246 0.659 0.833 0.667 CB 1.020 6 residues pruned to eliminate duplicates Z: 13 5.115 1.785 0.528 0.327 0.750 0.417 CB 0.873 13 residues pruned to eliminate duplicates Z: 12 4.846 1.838 0.255 0.676 0.909 0.636 CB 0.593 12 residues pruned to eliminate duplicates Z: 10 4.958 1.631 0.320 0.339 0.667 0.444 N 1.372 Z: 6 2.759 1.307 0.561 0.257 0.800 0.400 N 0.999 Z: 7 3.117 1.348 0.516 0.238 0.833 0.667 CB 1.013 Z: 9 7.803 1.764 0.417 0.826 0.750 0.625 CB 1.110 9 residues pruned to eliminate duplicates Z: 6 2.786 1.491 0.221 0.327 0.800 0.400 N 1.034 Z: 8 2.089 1.489 0.722 0.211 0.571 0.429 CB 0.758 6 1.427 1.417 0.325 0.395 0.600 0.600 CB 0.633 ? 8 1.877 1.664 -0.097 0.248 0.571 0.286 CB 1.104 ? Z: 13 3.793 1.418 0.476 0.250 0.833 0.667 CB 0.837 Z: 10 4.768 1.389 0.459 0.320 0.778 0.444 CB 1.230 10 residues pruned to eliminate duplicates Z: 6 2.697 1.473 0.411 0.590 0.800 0.800 CB 0.665 Z: 21 11.735 1.720 0.308 0.502 0.950 0.650 CB 1.225 21 residues pruned to eliminate duplicates Z: 10 9.044 1.658 0.390 0.805 1.000 0.667 CB 1.003 Z: 7 5.683 1.664 0.582 0.484 0.833 0.667 CB 1.074 5 residues pruned to eliminate duplicates Z: 12 12.339 1.994 0.492 0.790 0.818 0.727 CB 1.185 12 residues pruned to eliminate duplicates Z: 7 4.640 1.763 0.089 0.390 0.833 0.667 N 1.330 7 residues pruned to eliminate duplicates Z: 11 17.151 1.819 0.908 0.759 1.000 0.500 CB 1.242 19 residues pruned to eliminate duplicates Z: 6 2.607 1.421 0.072 0.375 1.000 0.800 CB 0.876 Z: 12 12.883 1.937 0.642 0.787 0.818 0.636 CB 1.160 12 residues pruned to eliminate duplicates Z: 7 7.206 1.508 0.653 0.519 1.000 0.667 O 1.158 7 residues pruned to eliminate duplicates Z: 9 5.526 1.707 0.607 0.385 0.750 0.250 CB 1.074 Using tripeptides from previous cycle as seeds Z: 7 12.655 1.978 0.571 0.726 1.000 0.833 N 1.356 7 residues pruned to eliminate duplicates Z: 7 10.058 2.070 0.438 0.712 1.000 0.833 CB 1.138 8 residues pruned to eliminate duplicates Z: 6 5.402 1.693 0.783 0.298 0.800 0.400 N 1.254 6 residues pruned to eliminate duplicates Z: 9 9.748 1.994 0.409 0.671 0.875 0.750 CB 1.197 9 residues pruned to eliminate duplicates Z: 8 12.849 1.994 0.667 0.805 1.000 0.857 CB 1.119 7 residues pruned to eliminate duplicates Z: 6 5.325 1.522 0.569 0.343 1.000 0.400 N 1.183 6 residues pruned to eliminate duplicates Z: 8 9.616 1.901 0.522 0.668 0.857 0.857 CB 1.255 8 residues pruned to eliminate duplicates Z: 8 4.386 1.357 0.619 0.276 0.857 0.429 CB 1.134 5 residues pruned to eliminate duplicates 6 1.176 1.354 0.907 0.114 0.600 0.000 O 0.553 ? Z: 6 3.253 1.658 -0.085 0.455 0.800 0.400 CB 1.255 Z: 6 3.675 1.397 0.073 0.652 1.000 0.600 N 0.952 10 residues pruned to eliminate duplicates Z: 7 3.749 1.742 0.707 0.230 0.833 0.500 CB 0.846 7 residues pruned to eliminate duplicates Z: 7 5.691 1.909 0.646 0.516 0.833 0.833 CB 0.874 7 residues pruned to eliminate duplicates Z: 6 2.515 1.682 -0.194 0.504 0.800 0.400 CB 1.033 Z: 6 3.521 1.509 0.277 0.312 0.800 0.400 O 1.258 Z: 6 2.990 1.393 0.357 0.452 0.800 0.600 CB 0.930 Z: 7 3.707 1.570 0.198 0.234 0.833 0.833 O 1.315 Z: 6 3.878 1.399 0.665 0.289 0.800 0.600 O 1.179 6 residues pruned to eliminate duplicates Z: 6 3.417 1.362 0.313 0.506 1.000 0.200 CB 0.849 Z: 11 2.838 1.352 0.159 0.293 0.800 0.100 CB 0.902 16 residues pruned to eliminate duplicates Z: 7 16.020 2.068 0.875 0.785 1.000 0.500 CB 1.312 6 residues pruned to eliminate duplicates Z: 12 16.883 1.900 0.644 0.819 1.000 0.545 CB 1.235 12 residues pruned to eliminate duplicates Z: 10 17.246 1.941 0.827 0.834 1.000 0.667 CB 1.216 10 residues pruned to eliminate duplicates Z: 13 13.581 1.789 0.575 0.644 0.917 0.750 CB 1.327 13 residues pruned to eliminate duplicates Z: 11 16.030 1.878 0.636 0.728 1.000 0.600 CB 1.344 11 residues pruned to eliminate duplicates Z: 13 13.823 1.790 0.596 0.600 0.917 0.583 CB 1.386 13 residues pruned to eliminate duplicates Z: 13 12.229 1.801 0.589 0.598 0.833 0.583 CB 1.348 13 residues pruned to eliminate duplicates Z: 7 7.983 1.752 0.534 0.533 0.833 0.667 O 1.409 7 residues pruned to eliminate duplicates Z: 12 14.263 1.921 0.631 0.609 0.909 0.364 CB 1.362 12 residues pruned to eliminate duplicates Z: 11 16.421 1.922 0.560 0.835 0.900 0.800 CB 1.442 11 residues pruned to eliminate duplicates Z: 8 6.810 1.866 0.336 0.487 1.000 0.714 CB 1.046 8 residues pruned to eliminate duplicates Z: 6 4.112 1.518 0.352 0.461 1.000 0.800 CB 0.933 6 residues pruned to eliminate duplicates Z: 9 6.988 1.820 0.449 0.432 0.875 0.625 CB 1.148 8 residues pruned to eliminate duplicates 8 1.846 1.270 0.308 0.324 0.714 0.714 CB 0.714 ? 6 1.898 1.536 0.562 0.232 0.600 0.200 CB 0.805 ? Z: 6 6.970 1.904 0.454 0.660 0.800 0.600 N 1.213 Z: 6 4.668 1.920 0.459 0.417 0.600 0.400 N 1.353 6 residues pruned to eliminate duplicates Z: 7 7.780 1.825 0.311 0.606 0.833 0.500 CB 1.439 7 residues pruned to eliminate duplicates Z: 6 2.317 1.818 0.119 0.376 0.600 0.600 N 0.969 4 residues pruned to eliminate duplicates Z: 6 9.186 1.879 0.726 0.703 0.800 0.400 N 1.316 8 residues pruned to eliminate duplicates Z: 10 14.888 1.881 0.678 0.733 0.889 0.778 N 1.435 10 residues pruned to eliminate duplicates Z: 16 16.582 1.754 0.692 0.577 0.933 0.667 N 1.436 16 residues pruned to eliminate duplicates Z: 13 10.376 1.815 0.356 0.492 0.833 0.583 O 1.473 13 residues pruned to eliminate duplicates Z: 13 8.723 1.742 0.516 0.425 0.750 0.333 N 1.375 13 residues pruned to eliminate duplicates Z: 20 12.249 1.600 0.672 0.514 0.895 0.421 CB 1.158 20 residues pruned to eliminate duplicates Z: 16 11.479 1.754 0.363 0.558 0.867 0.667 N 1.352 16 residues pruned to eliminate duplicates Z: 13 15.841 1.859 0.644 0.672 0.833 0.583 CB 1.531 13 residues pruned to eliminate duplicates Z: 14 18.811 1.873 0.623 0.749 0.923 0.538 CB 1.488 14 residues pruned to eliminate duplicates Z: 13 16.349 1.902 0.530 0.759 0.833 0.500 CB 1.546 13 residues pruned to eliminate duplicates Z: 10 18.405 1.968 0.830 0.811 0.889 0.222 CB 1.462 10 residues pruned to eliminate duplicates Z: 12 14.340 1.925 0.497 0.802 0.818 0.273 CB 1.409 11 residues pruned to eliminate duplicates Z: 6 4.185 1.401 0.245 0.407 1.000 0.400 CA 1.184 4 residues pruned to eliminate duplicates Z: 7 3.563 1.721 0.107 0.486 0.833 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 4.437 1.700 0.189 0.411 0.800 0.400 CB 1.348 7 residues pruned to eliminate duplicates Z: 6 4.692 1.452 0.219 0.606 1.000 0.200 CB 1.072 Z: 6 4.422 1.496 0.585 0.467 0.800 0.600 CB 1.078 Z: 8 3.099 1.335 0.383 0.393 1.000 0.571 CB 0.710 5 residues pruned to eliminate duplicates Z: 10 5.842 1.946 -0.006 0.563 0.889 0.444 CB 1.065 5 residues pruned to eliminate duplicates Z: 19 9.087 1.920 0.227 0.519 0.944 0.333 CB 0.945 39 residues pruned to eliminate duplicates Z: 6 7.069 1.850 0.223 0.479 1.000 0.800 CB 1.426 6 residues pruned to eliminate duplicates Z: 18 11.099 1.992 0.360 0.478 0.765 0.471 CB 1.328 18 residues pruned to eliminate duplicates Z: 11 7.198 1.967 0.132 0.603 0.800 0.700 CB 1.159 11 residues pruned to eliminate duplicates Z: 20 13.526 1.984 0.346 0.489 0.947 0.526 CB 1.240 20 residues pruned to eliminate duplicates Z: 19 10.417 2.047 0.270 0.476 0.833 0.556 CB 1.161 19 residues pruned to eliminate duplicates Z: 19 10.841 2.046 0.180 0.437 0.889 0.556 CB 1.270 19 residues pruned to eliminate duplicates Z: 21 14.594 1.965 0.508 0.515 0.900 0.500 CB 1.205 23 residues pruned to eliminate duplicates Z: 12 29.844 2.128 1.016 0.862 1.000 0.909 CB 1.541 13 residues pruned to eliminate duplicates Z: 13 22.549 2.039 0.554 0.803 1.000 0.750 CB 1.577 13 residues pruned to eliminate duplicates Z: 10 14.943 2.024 0.349 0.588 1.000 0.556 N 1.677 10 residues pruned to eliminate duplicates Z: 20 14.845 1.861 0.651 0.503 0.789 0.474 CB 1.400 20 residues pruned to eliminate duplicates Z: 12 29.920 2.074 0.891 0.797 1.000 0.727 O 1.773 11 residues pruned to eliminate duplicates Z: 11 28.870 2.181 0.874 0.864 1.000 0.800 CB 1.638 12 residues pruned to eliminate duplicates Z: 11 26.281 2.188 0.802 0.833 0.900 0.700 CB 1.758 11 residues pruned to eliminate duplicates Z: 14 26.325 2.097 0.846 0.706 0.923 0.769 CB 1.694 12 residues pruned to eliminate duplicates Z: 12 31.672 2.085 1.004 0.900 1.000 0.727 CB 1.632 12 residues pruned to eliminate duplicates Z: 14 24.911 2.042 0.736 0.687 1.000 0.538 CB 1.643 14 residues pruned to eliminate duplicates Z: 8 12.582 2.100 1.141 0.317 0.857 0.286 N 1.511 8 residues pruned to eliminate duplicates Z: 9 7.055 1.975 0.571 0.567 0.625 0.250 N 1.206 9 residues pruned to eliminate duplicates Z: 8 13.597 1.978 0.643 0.741 0.857 0.571 CB 1.488 9 residues pruned to eliminate duplicates Z: 8 16.183 1.912 0.742 0.847 1.000 0.429 N 1.364 8 residues pruned to eliminate duplicates Z: 8 13.226 1.957 0.562 0.794 0.857 0.714 CB 1.475 8 residues pruned to eliminate duplicates Z: 9 11.546 1.888 0.514 0.698 0.875 0.625 CB 1.363 9 residues pruned to eliminate duplicates Z: 10 7.117 1.821 0.558 0.626 0.667 0.444 CB 1.114 10 residues pruned to eliminate duplicates Z: 8 13.941 1.967 0.738 0.840 0.857 0.571 N 1.343 8 residues pruned to eliminate duplicates Z: 7 6.220 1.706 0.412 0.467 0.833 0.833 CB 1.308 8 residues pruned to eliminate duplicates Z: 16 15.981 1.961 0.666 0.841 0.933 0.800 CB 1.009 14 residues pruned to eliminate duplicates Z: 15 20.330 1.941 0.753 0.847 1.000 0.643 CB 1.185 21 residues pruned to eliminate duplicates Z: 13 19.418 2.028 0.816 0.870 1.000 0.750 CB 1.111 15 residues pruned to eliminate duplicates Z: 14 20.424 1.935 0.751 0.873 1.000 0.692 CB 1.217 14 residues pruned to eliminate duplicates Z: 11 16.727 2.113 0.924 0.881 1.000 0.800 CB 0.942 11 residues pruned to eliminate duplicates Z: 15 17.135 1.985 0.484 0.857 0.929 0.714 CB 1.233 15 residues pruned to eliminate duplicates Z: 10 14.270 2.060 0.554 0.726 0.778 0.333 CB 1.558 10 residues pruned to eliminate duplicates Z: 14 19.576 2.039 0.615 0.866 1.000 0.769 CB 1.207 13 residues pruned to eliminate duplicates Z: 17 17.871 1.956 0.613 0.928 1.000 0.875 CB 0.992 18 residues pruned to eliminate duplicates Z: 15 16.608 1.986 0.541 0.916 1.000 0.857 CB 1.024 15 residues pruned to eliminate duplicates Z: 15 17.262 2.002 0.548 0.825 1.000 0.786 CB 1.124 17 residues pruned to eliminate duplicates Z: 15 18.238 1.979 0.462 0.907 1.000 0.714 CB 1.197 14 residues pruned to eliminate duplicates Z: 15 16.950 1.991 0.439 0.846 1.000 0.643 CB 1.175 15 residues pruned to eliminate duplicates Z: 7 4.775 1.627 0.355 0.426 0.833 0.167 CB 1.146 Z: 15 7.802 1.976 0.359 0.249 0.786 0.357 N 1.319 21 residues pruned to eliminate duplicates Z: 7 2.898 1.456 0.532 0.292 1.000 0.500 N 0.669 Z: 7 5.182 1.722 1.016 0.519 0.833 0.167 N 0.718 7 residues pruned to eliminate duplicates Z: 11 4.212 1.624 0.268 0.436 0.600 0.200 CB 1.153 17 residues pruned to eliminate duplicates Z: 6 4.970 1.789 0.547 0.677 0.600 0.600 CB 1.137 6 residues pruned to eliminate duplicates Z: 18 10.275 1.966 0.330 0.337 0.824 0.353 CB 1.383 18 residues pruned to eliminate duplicates Z: 10 8.496 1.787 0.357 0.593 0.889 0.333 CB 1.202 10 residues pruned to eliminate duplicates Z: 18 11.857 1.964 0.528 0.322 0.824 0.176 N 1.416 18 residues pruned to eliminate duplicates Z: 11 6.500 1.698 0.700 0.446 0.700 0.300 CB 1.075 Z: 7 3.839 1.642 0.798 0.249 0.667 0.333 CB 1.062 7 residues pruned to eliminate duplicates Z: 25 14.345 2.064 0.332 0.345 0.833 0.458 N 1.513 37 residues pruned to eliminate duplicates Z: 6 5.384 1.488 0.611 0.403 1.000 0.400 N 1.112 6 residues pruned to eliminate duplicates Z: 27 17.688 2.045 0.353 0.433 0.885 0.538 CB 1.519 24 residues pruned to eliminate duplicates Z: 6 6.581 1.636 0.980 0.327 0.800 0.400 O 1.374 6 residues pruned to eliminate duplicates Z: 13 18.185 2.100 0.345 0.603 1.000 0.667 CB 1.686 13 residues pruned to eliminate duplicates Z: 12 12.725 2.070 0.444 0.574 0.818 0.455 O 1.461 12 residues pruned to eliminate duplicates Z: 12 15.657 2.036 0.470 0.668 0.909 0.636 O 1.486 12 residues pruned to eliminate duplicates Z: 12 14.313 2.068 0.313 0.511 1.000 0.545 CB 1.571 12 residues pruned to eliminate duplicates Z: 12 13.585 2.012 0.658 0.551 0.818 0.455 N 1.428 12 residues pruned to eliminate duplicates Z: 18 19.224 2.034 0.403 0.691 0.941 0.882 CB 1.457 18 residues pruned to eliminate duplicates Z: 19 19.638 1.975 0.455 0.669 0.889 0.667 CB 1.551 19 residues pruned to eliminate duplicates Z: 18 19.090 2.049 0.495 0.614 0.882 0.588 CB 1.538 18 residues pruned to eliminate duplicates Z: 19 15.556 2.011 0.336 0.625 0.778 0.667 CB 1.559 19 residues pruned to eliminate duplicates Z: 17 20.423 2.113 0.405 0.666 0.875 0.625 CB 1.685 15 residues pruned to eliminate duplicates Z: 14 19.560 1.938 0.510 0.824 1.000 0.846 CB 1.401 14 residues pruned to eliminate duplicates Z: 13 14.286 1.997 0.321 0.840 0.917 0.917 CB 1.273 13 residues pruned to eliminate duplicates Z: 19 18.675 2.047 0.468 0.617 0.889 0.611 CB 1.475 19 residues pruned to eliminate duplicates Z: 17 20.793 2.126 0.495 0.693 0.875 0.750 CB 1.568 17 residues pruned to eliminate duplicates Z: 22 15.465 1.914 0.375 0.551 0.857 0.524 CB 1.424 22 residues pruned to eliminate duplicates Z: 15 7.168 1.894 0.499 0.544 0.786 0.571 CB 0.822 15 residues pruned to eliminate duplicates Z: 13 8.981 1.871 0.434 0.459 0.917 0.667 CB 1.100 18 residues pruned to eliminate duplicates Z: 9 11.866 1.912 0.499 0.750 1.000 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 12 11.647 1.964 0.240 0.735 1.000 0.636 CB 1.168 12 residues pruned to eliminate duplicates Z: 16 11.156 1.951 0.393 0.587 0.867 0.600 CB 1.125 16 residues pruned to eliminate duplicates Z: 11 11.274 1.905 0.363 0.554 1.000 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 17 8.656 1.904 0.265 0.559 0.875 0.562 CB 0.970 17 residues pruned to eliminate duplicates Z: 17 7.881 1.892 0.258 0.526 0.750 0.500 CB 1.075 17 residues pruned to eliminate duplicates Z: 14 9.358 1.951 0.373 0.538 0.846 0.538 CB 1.103 14 residues pruned to eliminate duplicates Z: 16 10.344 1.928 0.391 0.603 0.867 0.600 CB 1.042 16 residues pruned to eliminate duplicates Z: 12 9.092 1.721 0.229 0.892 1.000 0.818 CB 0.931 12 residues pruned to eliminate duplicates Z: 18 8.774 1.780 0.411 0.455 0.824 0.588 CB 1.077 18 residues pruned to eliminate duplicates Z: 16 13.919 1.887 0.805 0.582 0.867 0.667 CB 1.125 16 residues pruned to eliminate duplicates Z: 12 11.294 1.800 0.582 0.680 0.909 0.455 CB 1.115 12 residues pruned to eliminate duplicates Z: 21 11.536 1.659 0.461 0.568 0.900 0.650 CB 1.107 15 residues pruned to eliminate duplicates Z: 12 15.241 1.999 0.842 0.740 0.909 0.636 CB 1.106 12 residues pruned to eliminate duplicates Z: 18 13.676 1.816 0.522 0.655 0.824 0.471 CB 1.262 18 residues pruned to eliminate duplicates Z: 16 14.922 1.902 0.630 0.594 0.933 0.533 CB 1.218 16 residues pruned to eliminate duplicates Z: 19 18.042 1.790 0.616 0.655 1.000 0.611 CB 1.273 29 residues pruned to eliminate duplicates Z: 16 16.793 1.882 0.792 0.700 0.800 0.667 CB 1.339 16 residues pruned to eliminate duplicates Z: 16 19.880 1.886 0.768 0.676 0.933 0.400 CB 1.402 16 residues pruned to eliminate duplicates Z: 15 14.880 1.933 0.824 0.584 0.857 0.429 CB 1.214 15 residues pruned to eliminate duplicates Z: 15 18.538 1.933 0.869 0.633 1.000 0.643 CB 1.210 15 residues pruned to eliminate duplicates Z: 15 14.521 1.827 0.765 0.665 0.786 0.500 CB 1.316 15 residues pruned to eliminate duplicates Z: 10 13.299 1.925 0.599 0.682 0.889 0.667 CB 1.372 9 residues pruned to eliminate duplicates Z: 10 15.941 1.910 0.442 0.905 1.000 0.778 CB 1.373 10 residues pruned to eliminate duplicates Z: 8 14.444 1.976 0.766 0.743 0.857 0.857 N 1.469 8 residues pruned to eliminate duplicates Z: 10 13.431 1.934 0.740 0.722 0.889 0.667 CB 1.224 9 residues pruned to eliminate duplicates Z: 11 17.916 1.868 0.627 0.826 1.000 0.900 CB 1.405 10 residues pruned to eliminate duplicates Z: 12 15.165 1.801 0.723 0.853 0.909 0.727 CB 1.197 12 residues pruned to eliminate duplicates Z: 11 17.166 1.845 0.878 0.852 1.000 0.800 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 15.944 1.951 0.598 0.839 1.000 0.625 N 1.350 9 residues pruned to eliminate duplicates Z: 10 16.142 1.902 0.790 0.875 0.889 0.778 CB 1.293 10 residues pruned to eliminate duplicates Z: 13 10.587 1.792 0.724 0.654 0.750 0.583 CB 1.143 13 residues pruned to eliminate duplicates Z: 14 15.657 1.718 0.747 0.857 1.000 0.615 CB 1.066 13 residues pruned to eliminate duplicates Z: 14 11.848 1.713 0.507 0.822 0.846 0.538 CB 1.138 14 residues pruned to eliminate duplicates Z: 7 11.325 2.025 0.203 0.729 1.000 0.667 CB 1.544 7 residues pruned to eliminate duplicates Z: 16 9.467 1.769 0.507 0.587 0.733 0.600 CB 1.150 16 residues pruned to eliminate duplicates Z: 13 11.467 1.731 0.663 0.514 0.833 0.417 O 1.361 13 residues pruned to eliminate duplicates Z: 11 17.158 1.952 0.446 0.897 1.000 0.700 CB 1.377 10 residues pruned to eliminate duplicates Z: 11 15.486 1.940 0.401 0.845 1.000 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 11 13.101 1.891 0.454 0.747 1.000 0.700 CB 1.208 11 residues pruned to eliminate duplicates Z: 18 10.711 1.855 0.378 0.579 0.824 0.529 CB 1.144 18 residues pruned to eliminate duplicates Z: 17 10.194 1.805 0.379 0.496 0.812 0.562 CB 1.264 17 residues pruned to eliminate duplicates Z: 15 10.181 1.788 0.398 0.581 0.786 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 12 12.933 1.900 0.531 0.702 0.818 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 13 6.827 1.799 0.198 0.517 0.667 0.500 CB 1.348 17 residues pruned to eliminate duplicates Z: 11 12.962 2.017 0.356 0.731 0.900 0.500 CB 1.353 11 residues pruned to eliminate duplicates Z: 10 16.479 2.120 0.634 0.862 0.889 0.667 CB 1.310 10 residues pruned to eliminate duplicates Z: 18 8.987 1.826 0.441 0.563 0.706 0.412 CB 1.104 18 residues pruned to eliminate duplicates Z: 22 14.249 1.828 0.383 0.594 0.952 0.619 CB 1.180 22 residues pruned to eliminate duplicates Z: 12 13.768 1.844 0.468 0.810 1.000 0.818 CB 1.171 12 residues pruned to eliminate duplicates Z: 13 13.678 1.844 0.644 0.756 0.917 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 14 3.909 1.549 0.345 0.414 0.769 0.308 CB 0.740 14 residues pruned to eliminate duplicates Z: 10 6.855 1.710 0.480 0.498 0.889 0.444 CB 1.018 10 residues pruned to eliminate duplicates Z: 15 9.705 1.791 0.544 0.534 0.786 0.500 CB 1.154 15 residues pruned to eliminate duplicates Z: 13 9.529 1.756 0.342 0.821 0.833 0.417 CB 1.060 13 residues pruned to eliminate duplicates Z: 13 9.543 1.826 0.255 0.666 0.833 0.500 CB 1.237 14 residues pruned to eliminate duplicates Z: 6 3.505 1.672 -0.103 0.565 0.800 0.400 O 1.227 6 residues pruned to eliminate duplicates Z: 13 10.012 1.998 0.047 0.587 0.917 0.667 CB 1.388 13 residues pruned to eliminate duplicates Z: 6 3.743 1.776 0.161 0.450 1.000 0.800 CB 0.854 6 residues pruned to eliminate duplicates Z: 12 10.163 1.906 0.247 0.451 0.909 0.364 CB 1.491 12 residues pruned to eliminate duplicates Z: 15 8.625 1.828 0.073 0.392 1.000 0.643 CB 1.317 15 residues pruned to eliminate duplicates Z: 14 6.810 1.845 0.129 0.265 0.846 0.615 CB 1.401 14 residues pruned to eliminate duplicates Z: 11 6.810 1.957 -0.154 0.382 1.000 0.600 N 1.474 11 residues pruned to eliminate duplicates Z: 13 6.876 1.796 0.119 0.379 0.833 0.583 CB 1.348 13 residues pruned to eliminate duplicates Z: 18 7.591 1.705 0.061 0.454 0.882 0.647 CB 1.210 18 residues pruned to eliminate duplicates Z: 11 8.259 1.751 0.707 0.635 0.800 0.500 CB 0.963 7 residues pruned to eliminate duplicates Z: 9 9.590 1.863 0.397 0.689 0.875 0.375 CB 1.252 9 residues pruned to eliminate duplicates Z: 11 6.453 1.758 0.335 0.495 0.800 0.400 CB 1.092 11 residues pruned to eliminate duplicates Z: 6 4.618 1.766 0.580 0.555 0.600 0.400 CB 1.169 6 residues pruned to eliminate duplicates Z: 12 5.774 1.698 0.502 0.422 0.727 0.273 CB 1.018 12 residues pruned to eliminate duplicates Z: 7 5.820 1.865 0.744 0.651 0.667 0.333 CB 0.952 7 residues pruned to eliminate duplicates Z: 12 8.409 1.794 0.633 0.629 0.727 0.364 CB 1.054 13 residues pruned to eliminate duplicates Z: 11 10.686 1.775 0.658 0.830 0.900 0.700 CB 0.959 11 residues pruned to eliminate duplicates Z: 10 7.416 1.950 0.100 0.460 1.000 0.667 CB 1.201 2 residues pruned to eliminate duplicates Z: 6 2.165 1.912 0.230 0.275 0.600 0.400 CB 0.885 6 residues pruned to eliminate duplicates Z: 19 9.047 1.909 0.112 0.365 0.833 0.222 CB 1.394 19 residues pruned to eliminate duplicates Z: 12 7.521 1.934 0.253 0.299 0.818 0.455 CB 1.432 12 residues pruned to eliminate duplicates Z: 22 11.092 1.820 0.374 0.345 0.810 0.238 CB 1.415 22 residues pruned to eliminate duplicates Z: 22 8.520 1.779 0.195 0.306 0.810 0.381 CB 1.341 22 residues pruned to eliminate duplicates Z: 17 7.352 1.812 0.116 0.277 0.875 0.125 N 1.337 17 residues pruned to eliminate duplicates Z: 10 8.846 2.027 0.184 0.361 0.889 0.333 CB 1.606 10 residues pruned to eliminate duplicates Z: 10 8.880 1.957 0.117 0.459 1.000 0.444 CB 1.412 10 residues pruned to eliminate duplicates Z: 10 5.205 1.989 -0.013 0.269 0.778 0.333 CB 1.477 10 residues pruned to eliminate duplicates Z: 17 7.519 1.819 0.140 0.292 0.812 0.312 CB 1.408 17 residues pruned to eliminate duplicates Z: 9 4.541 1.791 0.222 0.142 0.875 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 9 6.091 1.830 0.144 0.331 0.875 0.375 N 1.415 9 residues pruned to eliminate duplicates Z: 13 5.715 1.649 0.241 0.226 0.833 0.333 C 1.332 13 residues pruned to eliminate duplicates Z: 13 6.640 1.757 0.150 0.216 0.917 0.250 C 1.446 13 residues pruned to eliminate duplicates Z: 14 6.448 1.732 0.165 0.289 0.846 0.462 CB 1.328 14 residues pruned to eliminate duplicates Z: 14 5.203 1.655 0.226 0.212 0.846 0.231 CB 1.180 Z: 11 17.781 1.943 0.666 0.849 0.900 0.600 CB 1.431 11 residues pruned to eliminate duplicates Z: 17 14.745 1.687 0.726 0.631 0.812 0.500 CB 1.378 17 residues pruned to eliminate duplicates Z: 14 12.553 1.864 0.393 0.686 0.846 0.615 CB 1.336 14 residues pruned to eliminate duplicates Z: 17 14.266 1.989 0.420 0.692 0.875 0.688 CB 1.211 17 residues pruned to eliminate duplicates Z: 15 12.092 1.884 0.734 0.532 0.714 0.500 CB 1.342 15 residues pruned to eliminate duplicates Z: 18 12.773 1.954 0.281 0.653 0.882 0.765 CB 1.216 18 residues pruned to eliminate duplicates Z: 16 18.242 2.053 0.538 0.742 0.867 0.667 CB 1.386 16 residues pruned to eliminate duplicates Z: 13 16.364 2.089 0.348 0.843 0.917 0.583 CB 1.362 13 residues pruned to eliminate duplicates Z: 17 13.662 2.004 0.456 0.645 0.812 0.562 CB 1.258 17 residues pruned to eliminate duplicates Z: 16 17.036 2.018 0.406 0.719 0.933 0.667 CB 1.363 16 residues pruned to eliminate duplicates Z: 21 13.701 1.872 0.509 0.581 0.850 0.500 CB 1.180 21 residues pruned to eliminate duplicates Z: 21 12.798 1.818 0.446 0.542 0.850 0.450 CB 1.229 21 residues pruned to eliminate duplicates Z: 17 13.695 1.989 0.459 0.667 0.875 0.562 CB 1.155 17 residues pruned to eliminate duplicates Z: 20 15.291 1.933 0.456 0.634 0.895 0.632 CB 1.229 20 residues pruned to eliminate duplicates Z: 9 15.012 2.056 0.419 0.630 1.000 0.375 CB 1.610 12 residues pruned to eliminate duplicates Z: 11 12.355 2.089 0.403 0.668 0.700 0.200 CB 1.631 11 residues pruned to eliminate duplicates Z: 17 13.361 1.950 0.484 0.554 0.875 0.438 CB 1.252 17 residues pruned to eliminate duplicates Z: 12 11.493 2.066 0.357 0.613 0.727 0.273 CB 1.527 12 residues pruned to eliminate duplicates Z: 13 12.672 2.080 0.187 0.703 0.917 0.250 CB 1.344 13 residues pruned to eliminate duplicates Z: 13 15.180 2.161 0.295 0.714 0.833 0.333 CB 1.548 13 residues pruned to eliminate duplicates Z: 11 13.752 2.115 0.371 0.684 0.900 0.400 CB 1.407 11 residues pruned to eliminate duplicates Z: 13 18.601 2.197 0.572 0.752 0.833 0.667 CB 1.491 13 residues pruned to eliminate duplicates Z: 17 13.514 1.683 0.584 0.650 0.812 0.562 N 1.356 17 residues pruned to eliminate duplicates Z: 16 13.844 1.929 0.529 0.636 0.733 0.467 CB 1.455 16 residues pruned to eliminate duplicates Z: 15 18.667 2.034 0.507 0.750 0.857 0.500 CB 1.519 15 residues pruned to eliminate duplicates Z: 20 5.865 1.667 0.418 0.295 0.632 0.263 CB 1.133 15 residues pruned to eliminate duplicates Z: 8 16.910 1.978 0.539 0.794 1.000 0.857 O 1.623 9 residues pruned to eliminate duplicates Z: 9 11.367 1.926 0.154 0.707 1.000 0.750 CB 1.498 9 residues pruned to eliminate duplicates Z: 10 8.998 1.919 0.187 0.630 0.778 0.778 O 1.498 10 residues pruned to eliminate duplicates Z: 12 14.225 1.946 0.509 0.651 0.909 0.636 N 1.397 8 residues pruned to eliminate duplicates Z: 13 20.914 1.876 0.671 0.826 0.917 0.833 N 1.585 13 residues pruned to eliminate duplicates Z: 13 16.780 1.818 0.409 0.749 1.000 0.833 N 1.514 13 residues pruned to eliminate duplicates Z: 16 15.703 1.796 0.473 0.668 0.867 0.667 O 1.514 16 residues pruned to eliminate duplicates Z: 15 12.869 1.815 0.269 0.705 0.857 0.571 CB 1.445 15 residues pruned to eliminate duplicates Z: 12 18.123 1.957 0.535 0.826 1.000 0.818 CB 1.372 12 residues pruned to eliminate duplicates Z: 13 15.539 1.839 0.503 0.807 0.917 0.833 N 1.355 13 residues pruned to eliminate duplicates 6 0.808 1.731 0.901 0.281 0.200 0.000 N 0.702 ? Z: 10 3.786 1.785 0.602 0.303 0.556 0.444 N 0.989 Z: 7 4.045 1.494 0.641 0.288 0.833 0.333 O 1.025 Z: 7 4.419 1.700 0.037 0.389 0.833 0.500 CB 1.381 7 residues pruned to eliminate duplicates Z: 9 12.109 1.952 0.218 0.588 1.000 0.500 CB 1.655 11 residues pruned to eliminate duplicates Z: 6 3.690 1.825 0.198 0.296 0.800 0.000 CB 1.185 6 residues pruned to eliminate duplicates Z: 13 6.770 1.771 0.307 0.353 0.750 0.250 CB 1.320 13 residues pruned to eliminate duplicates 488 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 7 D: 6 E: 6 F: 9 G: 6 H: 6 I: 10 J: 7 K: 8 L: 14 M: 15 N: 6 O: 9 P: 13 Q: 9 R: 6 S: 14 T: 23 U: 14 V: 8 W: 7 X: 15 Y: 27 Z: 17 Z: 16 Z: 17 Z: 11 Z: 14 Z: 9 Z: 12 Z: 14 Z: 17 Z: 24 Z: 17 Z: 20 Z: 15 Z: 10 Z: 13 CC for partial structure against native data = 18.47 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.488, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.627, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4210 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 960 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.701 1.889 1.028 0.813 0.917 0.583 CB 1.170 B: 11 14.062 1.899 0.622 0.814 0.900 0.900 CB 1.220 C: 11 14.123 1.879 0.365 0.916 1.000 1.000 CB 1.230 11 residues pruned to eliminate duplicates D: 6 7.420 2.161 0.755 0.859 1.000 0.600 CB 0.644 E: 12 25.457 1.999 0.606 0.863 1.000 0.545 O 1.754 F: 8 9.095 1.983 0.559 0.633 0.857 0.429 CB 1.145 G: 10 7.011 1.978 0.274 0.447 0.667 0.556 CB 1.470 H: 15 10.171 1.800 0.619 0.503 0.857 0.571 CB 1.085 I: 7 8.020 1.559 0.709 0.830 1.000 0.667 CB 0.924 J: 11 7.998 1.874 0.582 0.596 0.700 0.400 CB 1.113 K: 11 11.833 1.759 0.393 0.689 1.000 0.600 N 1.285 L: 11 11.119 1.900 0.445 0.818 0.800 0.700 CB 1.215 11 residues pruned to eliminate duplicates M: 23 13.100 2.085 0.201 0.407 0.818 0.409 CB 1.503 7 residues pruned to eliminate duplicates N: 8 5.791 1.897 0.125 0.508 0.857 0.429 CB 1.188 O: 10 6.362 1.931 -0.060 0.568 0.889 0.444 CB 1.231 P: 13 13.507 1.764 0.563 0.866 1.000 0.750 O 1.035 Q: 16 15.469 1.819 0.732 0.837 0.933 0.800 CB 1.016 R: 9 6.516 1.722 0.566 0.451 0.875 0.500 CB 1.027 8 residues pruned to eliminate duplicates S: 6 4.232 1.802 0.293 0.604 1.000 0.600 CB 0.736 T: 13 9.664 2.016 -0.017 0.482 0.917 0.500 CB 1.563 U: 11 25.937 2.124 0.576 0.898 1.000 0.900 O 1.753 12 residues pruned to eliminate duplicates V: 11 16.701 1.798 0.745 0.848 1.000 0.700 CB 1.249 10 residues pruned to eliminate duplicates W: 16 10.721 1.991 0.729 0.339 0.867 0.533 CB 1.106 X: 12 10.208 2.019 0.741 0.397 0.727 0.273 CB 1.342 13 residues pruned to eliminate duplicates Y: 13 8.104 2.001 0.083 0.414 0.833 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 15 14.496 1.826 0.365 0.799 0.929 0.857 CB 1.288 Z: 7 5.418 2.071 0.046 0.583 0.667 0.500 CB 1.415 Z: 8 7.595 1.944 0.561 0.372 0.857 0.429 CB 1.266 Z: 6 4.780 2.068 0.007 0.685 0.800 0.800 CB 1.082 6 residues pruned to eliminate duplicates Z: 11 8.265 1.907 0.421 0.391 0.700 0.500 N 1.547 11 residues pruned to eliminate duplicates Z: 12 17.575 1.925 0.566 0.904 1.000 0.909 CB 1.252 Z: 9 7.770 1.946 0.609 0.467 0.750 0.375 CB 1.210 9 residues pruned to eliminate duplicates Z: 12 16.667 1.861 0.604 0.840 1.000 0.727 CB 1.256 14 residues pruned to eliminate duplicates Z: 14 15.776 1.777 0.643 0.816 0.923 0.692 CB 1.233 13 residues pruned to eliminate duplicates Z: 14 11.214 2.012 0.460 0.368 0.846 0.308 CB 1.441 14 residues pruned to eliminate duplicates Z: 8 6.283 1.854 0.351 0.744 0.857 0.714 CB 0.889 Z: 14 5.975 1.945 0.041 0.307 0.692 0.308 CB 1.464 14 residues pruned to eliminate duplicates Z: 11 16.914 1.898 0.822 0.781 0.800 0.400 O 1.510 12 residues pruned to eliminate duplicates Z: 12 11.096 1.877 0.225 0.841 1.000 0.909 CB 1.085 12 residues pruned to eliminate duplicates Z: 9 9.266 2.037 0.352 0.635 0.875 0.875 CB 1.197 9 residues pruned to eliminate duplicates Z: 10 6.857 1.737 0.585 0.632 0.667 0.667 CB 1.100 Z: 10 5.486 1.873 -0.253 0.523 1.000 0.556 CB 1.276 Z: 8 7.022 1.866 0.727 0.541 0.714 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 12 16.193 2.114 0.168 0.876 1.000 0.818 CB 1.437 Z: 12 21.251 1.962 0.626 0.828 0.909 0.636 O 1.664 12 residues pruned to eliminate duplicates Z: 13 13.321 1.762 0.670 0.773 0.917 0.750 CB 1.120 Z: 13 19.961 2.063 0.379 0.779 1.000 0.833 CB 1.584 12 residues pruned to eliminate duplicates Z: 14 7.822 1.788 0.629 0.344 0.692 0.308 CB 1.274 11 residues pruned to eliminate duplicates Z: 7 14.209 1.975 0.481 0.685 1.000 0.833 CB 1.673 Z: 6 10.300 2.061 0.810 0.729 1.000 0.600 CB 1.005 Z: 15 4.103 1.711 0.337 0.224 0.714 0.143 CB 0.927 Z: 7 5.731 1.862 0.479 0.515 1.000 1.000 CB 0.837 7 residues pruned to eliminate duplicates Z: 9 5.425 1.641 0.174 0.598 1.000 0.875 CB 0.907 8 residues pruned to eliminate duplicates Z: 11 12.234 1.978 0.340 0.868 0.900 0.900 CB 1.186 11 residues pruned to eliminate duplicates Z: 9 10.360 1.982 0.083 0.829 1.000 1.000 O 1.283 9 residues pruned to eliminate duplicates Z: 12 23.137 1.925 0.642 0.879 1.000 0.818 CB 1.601 Z: 13 17.711 1.854 0.462 0.859 1.000 0.917 CB 1.388 13 residues pruned to eliminate duplicates Z: 6 7.374 1.954 0.269 0.872 1.000 1.000 CB 0.970 6 residues pruned to eliminate duplicates Z: 12 9.155 1.879 0.330 0.486 0.727 0.364 CB 1.540 Z: 12 10.803 1.683 0.447 0.715 0.909 0.727 CB 1.211 12 residues pruned to eliminate duplicates Z: 9 18.337 2.155 0.654 0.849 1.000 0.500 CB 1.348 Z: 6 5.515 1.621 0.331 0.533 1.000 0.600 CB 1.106 Z: 9 13.009 1.805 0.778 0.805 0.875 0.875 CB 1.255 Z: 13 10.660 1.930 0.163 0.622 0.833 0.500 O 1.466 9 residues pruned to eliminate duplicates Z: 12 6.690 1.854 0.336 0.466 0.818 0.636 CB 1.031 15 residues pruned to eliminate duplicates Z: 10 5.231 1.937 0.561 0.865 0.889 0.778 CB 0.475 Z: 13 16.960 1.862 0.560 0.771 1.000 0.750 CB 1.326 13 residues pruned to eliminate duplicates Z: 10 15.108 2.033 0.255 0.695 1.000 0.556 O 1.651 9 residues pruned to eliminate duplicates Z: 7 4.325 1.597 0.590 0.558 0.833 0.500 N 0.789 Z: 15 21.144 1.980 0.611 0.896 0.929 0.714 CB 1.367 15 residues pruned to eliminate duplicates Z: 7 4.368 1.718 0.274 0.785 0.833 0.667 CB 0.761 Z: 11 3.077 1.584 0.144 0.288 0.700 0.600 N 0.974 Z: 8 9.115 1.907 0.608 0.771 1.000 0.714 CB 0.884 Z: 8 7.222 1.750 0.387 0.534 1.000 0.714 CB 1.087 8 residues pruned to eliminate duplicates Z: 8 5.302 1.891 0.253 0.564 0.857 0.286 CB 0.928 7 residues pruned to eliminate duplicates Z: 7 15.075 2.085 0.629 0.715 0.833 0.667 N 1.790 7 residues pruned to eliminate duplicates Z: 6 3.713 1.557 0.247 0.634 1.000 0.600 N 0.755 6 residues pruned to eliminate duplicates Z: 9 6.055 1.718 0.334 0.519 0.875 0.500 O 1.048 9 residues pruned to eliminate duplicates Z: 15 8.240 1.583 0.552 0.802 0.857 0.286 CB 0.803 15 residues pruned to eliminate duplicates Z: 13 14.023 1.678 0.733 0.839 0.917 0.750 CB 1.134 10 residues pruned to eliminate duplicates Z: 15 13.733 1.991 0.296 0.819 0.929 0.786 CB 1.161 14 residues pruned to eliminate duplicates Z: 8 5.190 1.451 0.502 0.757 0.714 0.714 O 1.003 Z: 8 3.070 1.682 0.227 0.347 0.714 0.429 CB 0.929 7 residues pruned to eliminate duplicates Z: 8 13.258 1.858 0.526 0.843 1.000 0.571 CB 1.316 Z: 6 8.495 1.972 0.369 0.636 1.000 0.800 CB 1.239 6 residues pruned to eliminate duplicates Z: 13 17.074 2.037 0.441 0.903 1.000 0.833 CB 1.196 13 residues pruned to eliminate duplicates Z: 6 3.048 1.743 -0.032 0.432 0.600 0.400 N 1.445 11 residues pruned to eliminate duplicates Z: 12 8.513 1.874 0.200 0.806 1.000 0.727 CB 0.874 Z: 8 7.068 1.773 0.461 0.586 1.000 0.857 CB 0.950 Z: 7 12.410 2.033 0.410 0.864 1.000 0.833 O 1.296 7 residues pruned to eliminate duplicates Z: 9 11.741 1.897 0.625 0.538 0.875 0.500 N 1.483 12 residues pruned to eliminate duplicates Z: 6 7.641 2.184 0.723 0.833 0.800 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 15 7.805 2.032 0.287 0.401 0.857 0.500 CB 1.033 15 residues pruned to eliminate duplicates Z: 7 10.570 1.768 0.654 0.846 1.000 1.000 CB 1.096 7 residues pruned to eliminate duplicates Z: 7 4.908 1.808 0.345 0.391 0.667 0.333 O 1.387 Z: 6 3.242 1.788 0.221 0.333 0.800 0.800 CB 0.996 Z: 7 6.260 1.917 -0.052 0.700 1.000 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 9 4.591 1.848 0.314 0.314 0.625 0.500 CB 1.313 Z: 13 11.930 1.907 0.813 0.514 0.917 0.667 CB 1.071 11 residues pruned to eliminate duplicates Z: 12 6.938 1.839 0.536 0.626 0.818 0.545 CB 0.804 13 residues pruned to eliminate duplicates Z: 6 2.563 1.438 0.648 0.796 0.800 0.400 CB 0.466 Z: 11 12.233 1.845 0.490 0.820 0.900 0.700 CB 1.185 11 residues pruned to eliminate duplicates Z: 14 6.161 1.719 0.311 0.540 0.846 0.462 CB 0.861 14 residues pruned to eliminate duplicates Z: 9 6.564 1.795 0.034 0.459 1.000 0.250 N 1.304 Z: 13 9.144 1.938 0.295 0.404 0.750 0.333 CB 1.551 9 residues pruned to eliminate duplicates Z: 7 5.726 1.712 0.620 0.602 0.833 0.667 O 0.918 Z: 8 10.561 1.895 0.182 0.852 1.000 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 13 10.399 1.820 0.449 0.597 0.917 0.500 CB 1.132 12 residues pruned to eliminate duplicates Z: 21 8.577 1.791 0.071 0.378 0.850 0.450 CB 1.339 9 residues pruned to eliminate duplicates Z: 9 7.280 1.829 0.609 0.441 0.750 0.375 CB 1.239 9 residues pruned to eliminate duplicates Z: 10 14.370 2.036 0.520 0.871 0.889 0.889 CB 1.270 10 residues pruned to eliminate duplicates Z: 13 19.578 1.957 0.663 0.807 0.917 0.750 CB 1.449 13 residues pruned to eliminate duplicates Z: 18 11.176 1.955 0.438 0.466 0.882 0.529 CB 1.131 16 residues pruned to eliminate duplicates Z: 7 10.980 1.891 0.759 0.667 1.000 0.833 CB 1.155 Z: 7 7.087 1.888 0.300 0.616 1.000 0.667 N 1.056 Z: 14 5.500 1.916 -0.047 0.439 0.615 0.231 CB 1.445 11 residues pruned to eliminate duplicates Z: 7 3.000 1.534 0.091 0.530 0.667 0.500 O 1.065 Z: 16 18.623 1.918 0.366 0.849 1.000 0.800 CB 1.361 12 residues pruned to eliminate duplicates Z: 9 12.487 2.163 0.446 0.594 0.875 0.500 CB 1.475 8 residues pruned to eliminate duplicates Z: 12 19.245 2.057 0.528 0.850 0.909 0.818 CB 1.504 9 residues pruned to eliminate duplicates Z: 11 7.752 1.924 0.387 0.842 1.000 0.900 CB 0.685 6 residues pruned to eliminate duplicates Z: 8 4.551 1.802 0.463 0.370 0.857 0.286 CB 0.875 Z: 8 3.961 1.807 0.216 0.381 0.714 0.571 CB 1.082 Z: 14 8.362 1.694 0.886 0.450 0.769 0.462 CB 0.993 Z: 13 7.986 2.073 -0.125 0.521 0.833 0.500 N 1.493 13 residues pruned to eliminate duplicates Z: 8 8.985 2.019 0.292 0.830 1.000 0.857 CB 0.978 8 residues pruned to eliminate duplicates Z: 6 2.869 1.452 0.324 0.448 0.600 0.600 N 1.173 9 residues pruned to eliminate duplicates Z: 11 15.054 1.952 0.244 0.906 1.000 0.900 CB 1.394 11 residues pruned to eliminate duplicates Z: 9 6.255 1.730 0.548 0.860 0.875 0.875 CB 0.694 Z: 7 7.762 1.749 0.356 0.523 0.833 0.833 O 1.567 7 residues pruned to eliminate duplicates Z: 6 7.447 1.957 0.595 0.814 1.000 0.600 CB 0.812 6 residues pruned to eliminate duplicates Z: 10 4.342 1.740 0.258 0.236 0.667 0.222 CB 1.349 Z: 6 3.813 1.342 0.393 0.503 1.000 0.600 O 0.910 Z: 11 4.289 1.602 0.608 0.360 0.600 0.200 CB 1.021 11 residues pruned to eliminate duplicates Z: 6 2.289 1.549 0.251 0.364 0.800 0.600 N 0.764 Z: 9 10.595 1.929 0.623 0.405 0.875 0.625 N 1.511 7 residues pruned to eliminate duplicates Z: 9 5.503 1.589 0.646 0.350 0.750 0.625 O 1.168 Z: 12 11.787 1.743 0.758 0.814 1.000 0.727 CB 0.883 Z: 14 9.044 1.804 0.562 0.876 0.846 0.769 CB 0.765 13 residues pruned to eliminate duplicates Z: 14 6.792 1.675 0.392 0.420 0.769 0.538 CB 1.142 Z: 7 10.259 1.944 0.588 0.727 1.000 1.000 CB 1.105 Z: 14 13.570 1.804 0.616 0.600 0.846 0.692 CB 1.387 15 residues pruned to eliminate duplicates Z: 6 3.356 1.527 0.306 0.399 0.800 0.600 N 1.047 Z: 10 6.711 1.659 0.568 0.661 0.889 0.667 CB 0.834 Z: 11 13.714 1.902 0.311 0.821 0.900 0.700 CB 1.463 11 residues pruned to eliminate duplicates Z: 10 12.090 1.814 0.647 0.834 0.889 0.667 CB 1.137 10 residues pruned to eliminate duplicates 6 1.858 1.668 -0.082 0.345 1.000 0.400 CB 0.642 ? Z: 7 2.693 1.649 -0.036 0.280 0.833 0.500 CB 1.064 Z: 10 5.163 1.536 0.556 0.459 0.778 0.556 N 0.965 Z: 9 6.523 1.936 0.456 0.829 0.875 0.500 CB 0.703 10 residues pruned to eliminate duplicates Z: 6 6.216 1.823 0.153 0.674 0.800 0.600 CB 1.408 Z: 10 2.924 1.311 1.277 0.190 0.556 0.333 N 0.853 Z: 12 18.541 1.994 0.631 0.552 0.909 0.545 N 1.798 12 residues pruned to eliminate duplicates Z: 9 4.685 1.612 0.273 0.738 0.875 0.625 CB 0.745 9 residues pruned to eliminate duplicates Z: 17 17.384 1.959 0.571 0.794 0.938 0.438 CB 1.164 17 residues pruned to eliminate duplicates Z: 7 5.404 1.332 1.321 0.640 0.667 0.333 N 0.939 Z: 14 7.098 1.632 0.638 0.642 0.769 0.538 CB 0.838 14 residues pruned to eliminate duplicates Z: 8 5.279 1.870 0.263 0.802 1.000 0.857 CB 0.649 8 residues pruned to eliminate duplicates Z: 13 4.262 1.758 0.144 0.395 0.667 0.333 CB 1.026 12 residues pruned to eliminate duplicates Z: 10 3.237 1.529 0.044 0.413 0.889 0.556 CB 0.833 Z: 8 7.937 1.722 0.535 0.845 1.000 0.857 CB 0.844 8 residues pruned to eliminate duplicates Z: 8 3.194 1.468 0.468 0.400 0.714 0.714 CB 0.871 Z: 14 16.258 1.794 0.920 0.831 1.000 0.846 CB 0.983 14 residues pruned to eliminate duplicates Z: 13 8.644 1.956 0.214 0.542 0.917 0.667 CB 1.100 18 residues pruned to eliminate duplicates Z: 8 7.424 1.808 0.904 0.752 0.857 0.857 CB 0.759 9 residues pruned to eliminate duplicates Z: 12 9.669 1.858 0.682 0.877 1.000 0.636 CB 0.678 12 residues pruned to eliminate duplicates Z: 12 7.911 1.874 0.319 0.740 1.000 0.545 CB 0.778 12 residues pruned to eliminate duplicates Z: 11 13.402 1.987 0.553 0.567 0.800 0.500 N 1.608 Z: 15 15.805 1.666 0.472 0.898 1.000 0.643 CB 1.232 Z: 12 8.560 1.761 0.494 0.830 0.818 0.727 CB 0.902 12 residues pruned to eliminate duplicates Z: 9 7.712 2.034 0.314 0.884 1.000 0.750 CB 0.737 9 residues pruned to eliminate duplicates Z: 8 3.128 1.483 0.273 0.470 0.714 0.571 CB 0.904 8 residues pruned to eliminate duplicates Z: 6 2.804 1.813 -0.084 0.704 0.800 0.800 CB 0.784 Z: 12 7.856 1.885 0.394 0.553 0.818 0.727 CB 1.046 10 residues pruned to eliminate duplicates Z: 16 6.764 1.613 0.159 0.448 0.800 0.533 CB 1.232 Z: 11 9.760 1.870 0.556 0.898 1.000 1.000 CB 0.759 6 residues pruned to eliminate duplicates Z: 13 11.264 1.767 0.515 0.796 0.833 0.500 CB 1.125 13 residues pruned to eliminate duplicates Z: 10 12.067 1.851 0.225 0.863 1.000 1.000 CB 1.301 18 residues pruned to eliminate duplicates Z: 8 6.418 1.851 0.249 0.395 1.000 0.143 CB 1.172 8 residues pruned to eliminate duplicates Z: 12 13.180 1.876 0.891 0.713 0.909 0.727 CB 1.016 12 residues pruned to eliminate duplicates Z: 11 16.278 1.956 0.415 0.874 1.000 0.500 CB 1.354 11 residues pruned to eliminate duplicates Z: 7 6.067 1.843 0.218 0.717 0.833 0.667 CB 1.088 7 residues pruned to eliminate duplicates Z: 8 4.280 1.463 0.868 0.250 0.714 0.286 N 1.105 Z: 6 6.878 1.578 0.344 0.703 1.000 0.800 CB 1.206 Z: 7 5.151 1.868 0.075 0.802 1.000 0.833 CB 0.804 Z: 12 10.233 1.939 0.294 0.451 0.909 0.727 CB 1.421 12 residues pruned to eliminate duplicates Z: 6 9.092 1.617 0.451 0.883 1.000 0.800 CB 1.253 Z: 12 6.380 1.688 0.609 0.517 0.727 0.636 CB 0.958 Z: 6 3.010 1.545 0.425 0.307 0.800 0.400 CB 0.947 Z: 23 9.793 1.929 0.181 0.339 0.909 0.409 CB 1.202 23 residues pruned to eliminate duplicates Z: 15 8.536 1.852 0.299 0.305 0.786 0.143 CB 1.499 14 residues pruned to eliminate duplicates Z: 9 12.738 2.040 0.438 0.731 1.000 0.750 CB 1.248 9 residues pruned to eliminate duplicates Z: 12 12.590 1.743 0.981 0.854 0.909 0.727 CB 0.893 12 residues pruned to eliminate duplicates Z: 11 20.524 2.008 0.644 0.782 1.000 0.700 CB 1.533 11 residues pruned to eliminate duplicates Z: 7 4.041 1.773 0.746 0.747 0.833 0.833 CB 0.513 Z: 13 11.008 1.613 0.629 0.518 0.917 0.500 N 1.296 13 residues pruned to eliminate duplicates Z: 11 6.202 1.863 -0.034 0.342 0.900 0.500 O 1.438 Z: 7 5.807 1.794 0.514 0.748 1.000 0.500 CB 0.700 Z: 11 5.952 1.789 0.013 0.431 0.900 0.400 CB 1.240 8 residues pruned to eliminate duplicates Z: 14 6.448 1.790 0.314 0.294 0.769 0.538 CB 1.245 22 residues pruned to eliminate duplicates Z: 7 4.669 1.768 0.434 0.407 0.833 0.833 CB 0.995 7 residues pruned to eliminate duplicates Z: 6 3.735 1.530 0.344 0.487 0.800 0.600 N 1.029 6 residues pruned to eliminate duplicates Z: 7 2.719 1.415 0.488 0.230 0.667 0.667 C 1.083 Z: 8 8.729 1.592 0.611 0.792 0.857 0.571 CB 1.162 6 residues pruned to eliminate duplicates Z: 7 2.640 1.607 0.114 0.387 0.667 0.167 CB 1.019 Z: 6 2.547 1.498 0.601 0.485 0.600 0.400 CB 0.804 Z: 6 4.212 1.615 0.041 0.647 0.800 0.800 CB 1.220 6 residues pruned to eliminate duplicates Z: 8 3.075 1.626 0.324 0.444 0.857 0.571 CB 0.668 7 residues pruned to eliminate duplicates Z: 8 3.343 1.649 0.299 0.454 0.714 0.714 CB 0.866 Z: 7 2.244 1.608 0.429 0.245 0.500 0.500 CB 1.070 Z: 7 4.663 1.733 0.213 0.597 0.667 0.333 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 4.922 1.264 0.714 0.723 0.833 0.667 N 0.910 Z: 9 4.869 1.888 0.111 0.496 0.875 0.625 CB 0.942 9 residues pruned to eliminate duplicates Z: 6 2.051 1.531 0.624 0.261 0.600 0.400 CB 0.808 Z: 7 4.084 1.315 0.502 0.438 0.833 0.500 N 1.080 Z: 15 16.813 1.924 0.613 0.685 0.857 0.643 CB 1.426 15 residues pruned to eliminate duplicates Z: 13 9.603 1.872 0.134 0.457 0.917 0.417 CB 1.489 13 residues pruned to eliminate duplicates Z: 6 8.510 1.937 0.639 0.855 1.000 0.800 CB 0.884 6 residues pruned to eliminate duplicates Z: 9 4.811 1.799 0.384 0.196 0.750 0.500 CB 1.307 Z: 9 4.036 1.392 0.651 0.307 0.875 0.375 CB 0.879 Z: 12 7.643 1.847 0.291 0.374 0.818 0.455 CB 1.352 12 residues pruned to eliminate duplicates Z: 7 7.107 1.601 0.343 0.642 1.000 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 9 3.576 1.041 0.551 0.680 0.875 0.500 C 0.759 Z: 8 3.419 1.520 0.385 0.298 0.714 0.429 CB 1.077 Z: 16 4.697 1.783 0.125 0.311 0.667 0.533 CB 1.118 25 residues pruned to eliminate duplicates Z: 12 5.152 1.552 0.179 0.303 0.909 0.545 N 1.162 6 residues pruned to eliminate duplicates Z: 15 17.062 1.931 0.607 0.878 0.929 0.714 CB 1.149 15 residues pruned to eliminate duplicates Z: 12 13.149 1.719 0.713 0.839 1.000 0.909 CB 1.005 12 residues pruned to eliminate duplicates Z: 6 2.323 1.748 0.304 0.294 0.600 0.400 CB 0.956 6 1.929 1.459 0.297 0.317 0.600 0.600 CB 0.930 ? Z: 12 13.208 1.963 0.587 0.779 0.909 0.545 CB 1.100 13 residues pruned to eliminate duplicates Z: 10 3.742 1.453 0.472 0.241 0.667 0.333 C 1.181 Z: 12 12.056 1.896 0.406 0.718 1.000 0.727 CB 1.120 9 residues pruned to eliminate duplicates Z: 10 6.582 1.689 0.276 0.475 0.889 0.556 CB 1.174 Z: 8 12.598 1.856 0.467 0.761 0.857 0.714 O 1.618 Z: 14 7.327 1.705 0.508 0.328 0.769 0.462 CB 1.241 Z: 9 7.686 1.791 0.375 0.743 0.750 0.500 CB 1.185 9 residues pruned to eliminate duplicates Z: 6 2.222 1.256 0.466 0.136 1.000 0.600 CB 0.849 Z: 7 3.703 1.459 0.492 0.409 0.667 0.500 CB 1.146 Z: 9 3.123 1.570 -0.168 0.518 0.875 0.625 CB 0.949 Z: 12 11.424 1.736 0.420 0.881 1.000 0.909 CB 1.012 12 residues pruned to eliminate duplicates Z: 18 9.737 1.997 0.354 0.361 0.882 0.471 CB 1.150 18 residues pruned to eliminate duplicates Z: 9 9.467 1.843 0.248 0.814 1.000 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 11 3.756 1.595 0.270 0.277 0.600 0.200 O 1.259 Z: 12 9.959 1.890 0.592 0.581 0.909 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 6 3.670 1.656 0.138 0.448 0.800 0.800 CB 1.148 7 residues pruned to eliminate duplicates Z: 7 6.318 1.596 0.541 0.555 0.833 0.000 CB 1.192 Z: 7 6.964 2.121 0.312 0.662 1.000 0.833 CB 0.879 Z: 12 8.421 1.970 -0.068 0.467 1.000 0.818 CB 1.430 12 residues pruned to eliminate duplicates Z: 12 17.062 1.859 0.434 0.884 1.000 0.909 N 1.395 11 residues pruned to eliminate duplicates Z: 6 5.480 1.706 0.833 0.669 0.800 0.800 CB 0.838 Z: 6 2.690 1.418 0.356 0.432 0.800 0.600 CB 0.839 Z: 6 6.698 1.626 0.461 0.690 0.800 0.600 O 1.324 Z: 15 4.680 1.638 0.420 0.207 0.643 0.214 N 1.184 6 residues pruned to eliminate duplicates Z: 12 22.163 1.908 0.715 0.902 1.000 0.727 CB 1.457 17 residues pruned to eliminate duplicates Z: 14 9.025 1.979 0.349 0.398 0.769 0.308 CB 1.357 14 residues pruned to eliminate duplicates Z: 12 5.045 1.651 0.007 0.412 0.909 0.455 CB 1.104 Z: 7 4.929 1.989 0.022 0.515 1.000 0.833 CB 0.976 7 residues pruned to eliminate duplicates Z: 8 12.400 1.843 0.496 0.714 1.000 0.571 CB 1.401 8 residues pruned to eliminate duplicates Z: 6 3.837 1.774 -0.036 0.723 1.000 0.800 CB 0.821 Z: 13 8.806 1.817 0.710 0.570 0.667 0.333 CB 1.148 Z: 7 3.337 1.601 0.226 0.466 0.833 0.500 CB 0.862 2 residues pruned to eliminate duplicates Z: 12 3.114 1.455 0.361 0.130 0.727 0.545 CB 1.035 13 residues pruned to eliminate duplicates Z: 14 16.737 1.788 0.700 0.792 0.923 0.538 CB 1.280 14 residues pruned to eliminate duplicates Z: 13 7.532 1.673 0.084 0.612 0.833 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 8 2.945 1.681 -0.005 0.380 0.857 0.571 CB 0.883 Z: 9 7.948 1.762 0.463 0.762 0.875 0.875 CB 0.988 Z: 7 5.151 1.873 0.126 0.427 0.833 0.667 CB 1.291 Z: 12 7.654 1.585 0.504 0.791 0.909 0.636 CB 0.825 7 residues pruned to eliminate duplicates Z: 12 3.863 1.634 0.357 0.787 0.909 0.727 CB 0.449 12 residues pruned to eliminate duplicates 6 1.432 1.300 -0.076 0.494 0.600 0.600 O 0.894 ? Z: 10 4.547 1.572 0.360 0.662 1.000 0.556 CB 0.610 9 residues pruned to eliminate duplicates Z: 6 7.113 1.672 0.405 0.575 1.000 0.400 CB 1.260 5 residues pruned to eliminate duplicates Z: 8 6.782 1.714 0.618 0.729 1.000 0.857 CB 0.752 Z: 6 4.509 1.562 0.235 0.465 1.000 0.400 N 1.083 5 residues pruned to eliminate duplicates Z: 12 10.661 1.813 0.416 0.878 1.000 0.909 CB 0.909 12 residues pruned to eliminate duplicates Z: 9 4.147 1.366 0.696 0.284 0.875 0.625 CB 0.922 Z: 9 5.979 1.968 0.013 0.527 0.875 0.625 CB 1.180 9 residues pruned to eliminate duplicates Z: 10 7.275 1.866 0.462 0.587 0.667 0.333 N 1.226 10 residues pruned to eliminate duplicates Z: 9 10.153 1.642 0.355 0.806 1.000 0.875 CB 1.236 9 residues pruned to eliminate duplicates Z: 6 4.760 1.397 0.538 0.697 0.800 0.800 CB 1.035 Z: 7 5.550 1.606 0.208 0.814 1.000 0.667 O 0.889 10 1.274 1.432 -0.136 0.346 0.667 0.444 CB 0.609 ? Z: 7 2.188 1.376 0.319 0.376 1.000 0.333 CB 0.562 Z: 6 2.168 1.367 0.430 0.298 0.600 0.600 CB 1.036 Z: 12 17.303 1.781 0.737 0.777 1.000 0.545 CB 1.320 11 residues pruned to eliminate duplicates Z: 6 2.860 1.373 0.373 0.299 0.800 0.400 CB 1.061 Z: 6 3.045 1.273 0.411 0.615 0.800 0.600 N 0.850 Z: 7 5.879 1.700 0.518 0.520 0.833 0.833 CB 1.094 7 residues pruned to eliminate duplicates Z: 8 5.304 1.607 0.344 0.809 0.857 0.429 CB 0.828 Z: 10 15.816 1.877 0.582 0.793 0.889 0.889 CB 1.545 11 residues pruned to eliminate duplicates Z: 7 3.728 1.414 0.833 0.386 0.667 0.333 CB 0.995 Z: 6 4.791 1.645 0.206 0.543 1.000 0.400 N 1.035 7 residues pruned to eliminate duplicates Z: 6 4.394 1.378 0.311 0.685 1.000 0.400 O 0.918 9 residues pruned to eliminate duplicates Z: 6 3.657 1.504 0.267 0.451 0.800 0.400 CB 1.128 Z: 11 10.068 2.003 0.530 0.499 0.900 0.600 CB 1.156 12 residues pruned to eliminate duplicates 6 1.266 1.352 0.295 0.175 0.600 0.200 CB 0.799 ? Z: 20 10.148 1.930 0.145 0.515 0.895 0.368 CB 1.160 20 residues pruned to eliminate duplicates Z: 12 14.990 1.796 0.665 0.880 1.000 0.818 CB 1.096 12 residues pruned to eliminate duplicates Z: 8 3.492 1.467 0.547 0.319 0.714 0.286 N 0.995 Z: 7 2.536 1.493 0.208 0.412 0.667 0.667 CB 0.944 Z: 8 4.122 1.852 0.256 0.416 0.714 0.429 CB 1.024 Z: 9 3.082 1.700 0.035 0.111 0.875 0.250 CB 1.159 Z: 14 6.461 1.574 0.542 0.386 0.692 0.385 CB 1.204 22 residues pruned to eliminate duplicates Z: 10 5.721 1.639 -0.073 0.724 1.000 0.778 CB 1.025 10 residues pruned to eliminate duplicates Z: 8 7.721 1.627 0.347 0.472 1.000 0.429 CB 1.371 9 residues pruned to eliminate duplicates 6 1.968 1.440 -0.103 0.507 0.800 0.400 CB 0.846 ? Z: 6 12.599 2.134 0.353 0.806 1.000 0.600 CB 1.494 Z: 8 6.846 1.611 0.181 0.769 1.000 0.571 CB 1.072 5 residues pruned to eliminate duplicates 7 1.715 1.384 0.603 0.308 0.500 0.333 CB 0.781 ? Z: 6 2.088 1.414 0.587 0.299 0.600 0.400 CB 0.868 Z: 8 5.222 1.468 0.244 0.537 1.000 0.571 CB 1.042 Z: 9 5.092 1.841 0.547 0.773 0.750 0.625 CB 0.662 7 residues pruned to eliminate duplicates Z: 7 3.418 1.515 0.050 0.284 1.000 0.833 N 1.119 Z: 18 7.732 1.756 0.364 0.253 0.765 0.471 CB 1.359 18 residues pruned to eliminate duplicates Z: 11 9.254 1.803 0.866 0.316 0.800 0.500 CB 1.333 6 1.591 1.775 0.649 0.750 1.000 0.600 CB 0.194 ? Z: 7 3.307 1.434 0.116 0.642 1.000 0.833 CB 0.739 Z: 7 3.372 1.288 0.282 0.357 0.833 0.500 C 1.168 Z: 6 2.663 1.645 0.742 0.100 0.600 0.200 CB 1.154 Z: 7 2.297 1.580 -0.298 0.479 0.833 0.500 CB 1.037 Z: 6 4.256 1.245 1.079 0.564 0.800 0.600 O 0.864 Z: 14 6.070 1.634 0.570 0.248 0.769 0.231 N 1.141 10 residues pruned to eliminate duplicates Z: 9 9.788 1.550 0.517 0.820 1.000 0.875 O 1.115 8 residues pruned to eliminate duplicates Z: 6 3.160 1.494 0.599 0.483 0.600 0.600 CB 1.003 6 1.720 1.234 1.414 0.100 0.600 0.400 CB 0.717 ? Z: 29 15.576 1.815 0.634 0.437 0.750 0.429 N 1.413 58 residues pruned to eliminate duplicates 8 1.937 1.573 0.219 0.077 0.571 0.286 N 1.159 ? Z: 8 3.845 1.662 0.273 0.293 0.714 0.286 CB 1.213 Z: 6 3.346 1.560 0.503 0.321 0.800 0.400 O 0.972 Z: 26 14.838 1.968 0.314 0.433 0.800 0.520 CB 1.537 26 residues pruned to eliminate duplicates Z: 7 5.244 1.433 0.768 0.365 0.833 0.500 N 1.173 4 residues pruned to eliminate duplicates Z: 6 5.408 1.778 0.914 0.461 0.600 0.600 N 1.233 Z: 6 5.074 1.564 0.429 0.583 0.800 0.400 CB 1.171 Z: 16 5.489 1.583 0.608 0.184 0.667 0.267 CB 1.220 Z: 10 4.430 1.364 0.149 0.453 1.000 0.333 CB 0.989 6 1.227 1.425 0.218 0.373 0.600 0.400 CB 0.604 ? Z: 12 4.108 1.482 0.380 0.397 0.727 0.364 O 0.928 6 1.936 1.684 0.380 0.299 0.600 0.400 N 0.778 ? Z: 16 5.375 1.600 0.325 0.365 0.733 0.400 CB 1.032 22 residues pruned to eliminate duplicates 7 1.829 1.457 0.231 0.440 1.000 0.500 CB 0.443 ? 6 1.654 1.270 0.143 0.363 0.800 0.600 N 0.738 ? Z: 7 2.280 1.530 0.096 0.488 0.500 0.333 CB 1.124 Z: 8 6.697 1.876 0.169 0.591 1.000 0.429 CB 1.058 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.508 1.715 0.262 0.462 0.875 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 6 4.705 1.676 0.887 0.288 0.600 0.400 CB 1.408 6 residues pruned to eliminate duplicates Z: 8 7.486 1.723 0.326 0.461 1.000 1.000 CA 1.289 9 residues pruned to eliminate duplicates Z: 6 4.722 1.538 0.850 0.283 0.800 0.600 O 1.185 6 residues pruned to eliminate duplicates Z: 12 8.111 1.648 0.452 0.426 0.909 0.545 CB 1.214 Z: 10 8.207 1.761 0.277 0.605 0.889 0.556 CB 1.239 12 residues pruned to eliminate duplicates Z: 9 7.569 1.776 0.632 0.420 0.875 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 13 7.637 1.721 0.482 0.421 0.833 0.500 CB 1.126 Z: 6 2.775 1.353 0.421 0.330 1.000 0.400 CB 0.777 6 residues pruned to eliminate duplicates Z: 8 5.224 1.754 0.609 0.367 0.857 0.571 CB 0.942 7 residues pruned to eliminate duplicates Z: 6 2.373 1.520 0.583 0.302 0.800 0.600 N 0.688 6 residues pruned to eliminate duplicates Z: 6 4.903 1.670 0.576 0.302 0.800 0.800 N 1.298 6 residues pruned to eliminate duplicates Z: 6 2.284 1.333 0.208 0.206 1.000 0.600 N 0.899 5 residues pruned to eliminate duplicates Z: 6 5.580 1.668 0.433 0.612 0.800 0.000 N 1.173 14 residues pruned to eliminate duplicates Z: 10 5.119 1.870 -0.063 0.540 0.889 0.444 CB 1.054 10 residues pruned to eliminate duplicates Z: 8 6.781 1.953 0.070 0.593 1.000 0.571 CB 1.122 Z: 7 3.550 1.831 0.152 0.398 0.667 0.333 CB 1.147 15 residues pruned to eliminate duplicates Z: 6 7.909 1.673 0.545 0.749 1.000 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 10 5.130 1.568 0.552 0.529 0.667 0.222 CB 1.025 10 residues pruned to eliminate duplicates Z: 8 3.228 1.835 -0.106 0.379 0.714 0.429 CB 1.184 8 residues pruned to eliminate duplicates Z: 12 3.379 1.627 0.227 0.225 0.727 0.545 CB 0.968 12 residues pruned to eliminate duplicates Z: 7 2.744 1.642 0.248 0.315 0.667 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 8 7.879 1.803 0.634 0.668 0.857 0.571 CB 1.009 8 residues pruned to eliminate duplicates Z: 22 14.097 1.703 0.675 0.495 0.857 0.381 CB 1.265 32 residues pruned to eliminate duplicates Z: 8 10.931 1.867 0.459 0.818 0.857 0.571 CB 1.343 Z: 9 13.319 1.837 0.786 0.794 0.875 0.750 CB 1.267 8 residues pruned to eliminate duplicates Z: 10 13.764 1.812 0.620 0.850 1.000 0.667 CB 1.158 9 residues pruned to eliminate duplicates Z: 11 9.836 1.719 0.483 0.813 0.800 0.500 CB 1.161 11 residues pruned to eliminate duplicates Z: 12 9.316 1.650 0.611 0.713 0.818 0.545 CB 1.065 12 residues pruned to eliminate duplicates Z: 10 10.664 1.675 0.559 0.717 0.889 0.778 CB 1.258 10 residues pruned to eliminate duplicates Z: 10 3.178 1.636 0.534 0.056 0.667 0.444 CB 1.140 8 residues pruned to eliminate duplicates Z: 6 4.767 1.358 0.964 0.495 0.800 0.400 CB 1.004 8 residues pruned to eliminate duplicates Z: 6 4.663 1.437 0.421 0.381 1.000 0.400 CB 1.160 5 residues pruned to eliminate duplicates Z: 6 2.788 1.287 0.321 0.455 1.000 1.000 CB 0.768 6 residues pruned to eliminate duplicates Z: 9 5.501 1.734 0.438 0.764 0.875 0.500 CB 0.705 8 residues pruned to eliminate duplicates Z: 6 2.715 1.508 0.760 0.289 0.800 0.400 O 0.724 Z: 7 6.949 1.486 0.705 0.627 1.000 0.667 CB 0.994 Z: 6 2.631 1.550 0.714 0.151 0.600 0.200 CB 1.133 18 residues pruned to eliminate duplicates Z: 6 7.336 1.535 0.729 0.562 1.000 0.200 CB 1.164 6 residues pruned to eliminate duplicates Z: 14 4.752 1.780 0.355 0.249 0.615 0.231 CB 1.186 12 residues pruned to eliminate duplicates Z: 9 4.994 1.598 0.235 0.436 0.875 0.500 O 1.093 12 residues pruned to eliminate duplicates Z: 9 5.056 1.407 0.311 0.478 0.875 0.625 O 1.133 9 residues pruned to eliminate duplicates Z: 16 7.530 1.772 0.268 0.396 0.733 0.333 CB 1.317 16 residues pruned to eliminate duplicates Z: 9 2.680 1.361 0.081 0.341 0.750 0.500 O 1.021 4 residues pruned to eliminate duplicates Z: 6 4.670 1.507 0.499 0.449 1.000 0.800 CB 0.975 6 residues pruned to eliminate duplicates Z: 8 8.363 2.010 0.365 0.429 1.000 0.714 CB 1.241 8 residues pruned to eliminate duplicates Z: 6 3.529 1.706 0.031 0.545 0.800 0.000 CB 1.074 Z: 8 10.981 1.830 0.561 0.753 1.000 0.429 CB 1.159 7 residues pruned to eliminate duplicates Z: 12 17.102 1.835 0.576 0.902 1.000 1.000 CB 1.272 12 residues pruned to eliminate duplicates Z: 9 16.879 1.902 0.799 0.869 1.000 1.000 CB 1.275 9 residues pruned to eliminate duplicates Z: 11 16.384 1.907 0.787 0.861 0.900 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 10 13.662 1.892 0.709 0.877 0.889 0.778 CB 1.151 10 residues pruned to eliminate duplicates Z: 12 10.550 1.748 0.562 0.707 0.818 0.545 CB 1.180 12 residues pruned to eliminate duplicates Z: 11 14.064 1.891 0.510 0.864 0.900 0.900 CB 1.269 11 residues pruned to eliminate duplicates Z: 11 12.474 1.909 0.351 0.818 0.900 0.700 CB 1.289 11 residues pruned to eliminate duplicates Z: 10 10.394 1.882 0.574 0.812 0.889 0.889 CB 1.003 10 residues pruned to eliminate duplicates Z: 13 14.023 1.706 0.792 0.812 0.917 0.500 CB 1.101 13 residues pruned to eliminate duplicates Z: 9 3.531 1.677 0.239 0.436 0.750 0.375 CB 0.856 8 residues pruned to eliminate duplicates Z: 6 8.459 1.896 0.712 0.586 0.800 0.200 CB 1.341 6 residues pruned to eliminate duplicates Z: 6 11.843 1.936 0.569 0.681 1.000 0.600 N 1.476 7 residues pruned to eliminate duplicates Z: 7 9.636 1.876 0.408 0.707 0.833 0.333 CB 1.482 6 residues pruned to eliminate duplicates Z: 7 8.080 1.823 0.385 0.686 0.833 0.333 CB 1.322 7 residues pruned to eliminate duplicates Z: 15 17.976 1.807 0.619 0.770 0.929 0.500 CB 1.392 15 residues pruned to eliminate duplicates Z: 15 13.315 1.842 0.689 0.597 0.714 0.500 O 1.460 15 residues pruned to eliminate duplicates Z: 22 12.580 1.650 0.402 0.520 0.905 0.381 CB 1.286 22 residues pruned to eliminate duplicates Z: 9 18.304 2.062 0.874 0.787 0.875 0.625 CB 1.488 9 residues pruned to eliminate duplicates Z: 11 18.007 1.997 0.516 0.794 1.000 0.700 CB 1.453 11 residues pruned to eliminate duplicates Z: 13 18.025 1.977 0.777 0.751 0.750 0.250 CB 1.580 13 residues pruned to eliminate duplicates Z: 13 19.696 1.918 0.778 0.770 0.917 0.583 CB 1.431 12 residues pruned to eliminate duplicates Z: 13 16.280 1.918 0.768 0.765 0.750 0.083 N 1.461 13 residues pruned to eliminate duplicates Z: 20 14.253 1.905 0.630 0.505 0.789 0.105 CB 1.327 20 residues pruned to eliminate duplicates Z: 13 18.998 1.926 0.661 0.797 0.917 0.167 CB 1.442 13 residues pruned to eliminate duplicates Z: 14 17.681 1.889 0.703 0.794 0.769 0.154 N 1.532 14 residues pruned to eliminate duplicates Z: 12 15.979 1.972 0.701 0.735 0.909 0.455 CB 1.280 12 residues pruned to eliminate duplicates Z: 7 2.805 1.421 0.110 0.361 0.667 0.667 C 1.265 5 residues pruned to eliminate duplicates Z: 8 4.720 1.422 0.400 0.543 0.857 0.714 N 1.002 7 residues pruned to eliminate duplicates Z: 9 6.318 1.556 0.595 0.523 0.875 0.625 CB 1.006 9 residues pruned to eliminate duplicates Z: 12 11.517 1.913 0.491 0.628 0.909 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 19 15.224 2.057 0.323 0.542 0.944 0.444 CB 1.339 20 residues pruned to eliminate duplicates Z: 6 5.799 1.411 0.895 0.477 1.000 0.800 CA 0.993 Z: 7 4.191 1.649 0.475 0.407 0.833 0.667 CB 0.930 Z: 6 5.821 1.725 0.946 0.363 0.600 0.400 CA 1.497 6 residues pruned to eliminate duplicates Z: 22 13.133 1.997 0.432 0.442 0.857 0.524 CB 1.241 34 residues pruned to eliminate duplicates Z: 7 4.850 1.819 0.428 0.354 0.833 0.667 CB 1.071 7 residues pruned to eliminate duplicates Z: 21 12.171 2.000 0.528 0.448 0.850 0.500 CB 1.105 21 residues pruned to eliminate duplicates Z: 16 12.226 2.094 0.505 0.471 0.867 0.600 CB 1.190 16 residues pruned to eliminate duplicates Z: 13 24.487 2.048 0.751 0.811 0.917 0.667 O 1.641 13 residues pruned to eliminate duplicates Z: 12 25.106 2.160 0.646 0.856 1.000 0.818 CB 1.570 12 residues pruned to eliminate duplicates Z: 15 17.580 1.923 0.572 0.592 0.929 0.643 CB 1.532 15 residues pruned to eliminate duplicates Z: 13 25.176 2.121 0.604 0.732 1.000 0.667 CB 1.734 13 residues pruned to eliminate duplicates Z: 19 17.256 1.881 0.745 0.581 0.833 0.500 CB 1.376 14 residues pruned to eliminate duplicates Z: 14 21.610 1.920 0.943 0.736 0.923 0.769 CB 1.408 19 residues pruned to eliminate duplicates Z: 12 25.390 2.068 0.562 0.882 1.000 1.000 CB 1.716 12 residues pruned to eliminate duplicates Z: 19 16.532 1.889 0.585 0.580 0.889 0.444 CB 1.355 19 residues pruned to eliminate duplicates Z: 14 25.206 2.054 0.797 0.669 1.000 0.769 CB 1.620 14 residues pruned to eliminate duplicates Z: 13 22.375 1.994 0.720 0.814 0.917 0.750 CB 1.563 13 residues pruned to eliminate duplicates Z: 13 7.373 1.841 0.558 0.248 0.750 0.333 CB 1.323 13 residues pruned to eliminate duplicates Z: 12 16.034 2.104 0.446 0.452 1.000 0.364 CB 1.669 12 residues pruned to eliminate duplicates Z: 8 7.829 1.915 0.638 0.686 0.714 0.429 CB 1.113 8 residues pruned to eliminate duplicates Z: 10 13.761 1.757 0.719 0.756 1.000 0.333 CB 1.209 22 residues pruned to eliminate duplicates Z: 8 11.976 1.813 0.658 0.799 1.000 0.714 CB 1.160 8 residues pruned to eliminate duplicates Z: 9 9.530 1.824 0.481 0.768 0.875 0.750 CB 1.125 9 residues pruned to eliminate duplicates Z: 9 12.063 1.875 0.703 0.788 0.875 0.500 CB 1.185 9 residues pruned to eliminate duplicates Z: 9 10.092 1.763 0.655 0.747 0.875 0.375 CB 1.121 10 residues pruned to eliminate duplicates Z: 6 3.179 1.604 0.013 0.395 1.000 0.600 CB 0.978 Z: 6 4.735 1.861 0.036 0.428 1.000 1.000 CB 1.184 6 residues pruned to eliminate duplicates Z: 6 3.845 1.464 0.244 0.421 1.000 0.800 N 1.025 4 residues pruned to eliminate duplicates Z: 15 14.758 1.809 0.574 0.872 0.929 0.714 CB 1.088 15 residues pruned to eliminate duplicates Z: 10 12.705 2.082 0.464 0.793 0.778 0.556 CB 1.381 10 residues pruned to eliminate duplicates Z: 18 13.820 1.771 0.618 0.537 0.882 0.588 N 1.278 15 residues pruned to eliminate duplicates Z: 16 9.621 1.788 0.568 0.527 0.667 0.333 N 1.294 16 residues pruned to eliminate duplicates Z: 17 20.833 1.920 0.826 0.769 0.938 0.562 CB 1.248 17 residues pruned to eliminate duplicates Z: 16 14.934 1.979 0.406 0.755 0.867 0.667 CB 1.274 16 residues pruned to eliminate duplicates Z: 16 14.444 1.955 0.320 0.770 0.933 0.667 CB 1.220 16 residues pruned to eliminate duplicates Z: 16 18.262 1.977 0.436 0.850 0.933 0.800 CB 1.318 16 residues pruned to eliminate duplicates Z: 15 17.225 2.012 0.487 0.817 0.929 0.643 CB 1.258 15 residues pruned to eliminate duplicates Z: 17 20.728 1.942 0.656 0.773 0.938 0.625 CB 1.350 17 residues pruned to eliminate duplicates Z: 16 19.412 1.987 0.582 0.824 0.933 0.467 CB 1.291 16 residues pruned to eliminate duplicates Z: 15 18.746 1.980 0.586 0.814 0.929 0.571 CB 1.307 15 residues pruned to eliminate duplicates Z: 18 23.811 1.910 0.803 0.768 0.941 0.529 CB 1.406 18 residues pruned to eliminate duplicates Z: 7 4.493 1.771 0.104 0.390 0.833 0.667 CB 1.265 7 residues pruned to eliminate duplicates Z: 14 9.393 1.882 0.409 0.388 0.846 0.385 N 1.307 14 residues pruned to eliminate duplicates Z: 8 7.333 2.001 0.291 0.517 0.714 0.571 CB 1.476 8 residues pruned to eliminate duplicates Z: 22 11.478 2.044 0.273 0.307 0.857 0.476 CB 1.392 22 residues pruned to eliminate duplicates Z: 20 12.203 2.066 0.184 0.381 1.000 0.632 CB 1.299 20 residues pruned to eliminate duplicates Z: 17 12.115 2.076 0.264 0.313 0.938 0.312 CB 1.513 17 residues pruned to eliminate duplicates Z: 21 11.267 2.019 0.235 0.430 0.900 0.500 CB 1.207 21 residues pruned to eliminate duplicates Z: 19 8.431 1.936 0.271 0.375 0.611 0.222 O 1.510 19 residues pruned to eliminate duplicates Z: 23 9.658 1.952 0.330 0.331 0.773 0.455 CB 1.235 23 residues pruned to eliminate duplicates Z: 24 10.076 1.936 0.223 0.323 0.826 0.435 CB 1.305 24 residues pruned to eliminate duplicates Z: 10 9.475 1.788 0.559 0.799 0.889 0.778 CB 0.981 10 residues pruned to eliminate duplicates Z: 23 16.440 2.109 0.342 0.446 0.864 0.455 CB 1.515 23 residues pruned to eliminate duplicates Z: 8 3.874 1.814 0.143 0.468 0.714 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 14 10.277 2.087 0.245 0.456 0.846 0.692 N 1.356 14 residues pruned to eliminate duplicates Z: 26 15.074 2.079 0.347 0.395 0.800 0.560 N 1.505 28 residues pruned to eliminate duplicates Z: 6 4.435 1.604 0.381 0.358 1.000 0.800 N 1.044 6 residues pruned to eliminate duplicates Z: 9 11.168 2.136 0.360 0.593 0.875 0.625 CB 1.422 9 residues pruned to eliminate duplicates Z: 27 16.185 2.031 0.370 0.414 0.846 0.462 CB 1.475 27 residues pruned to eliminate duplicates Z: 16 8.981 1.958 0.075 0.350 0.933 0.600 CB 1.388 15 residues pruned to eliminate duplicates Z: 13 14.324 1.878 0.484 0.668 0.917 0.750 O 1.386 13 residues pruned to eliminate duplicates Z: 14 10.876 1.814 0.503 0.319 0.923 0.462 N 1.463 14 residues pruned to eliminate duplicates Z: 14 13.670 1.977 0.243 0.585 1.000 0.615 O 1.422 14 residues pruned to eliminate duplicates Z: 11 19.442 2.152 0.425 0.648 1.000 0.500 O 1.746 11 residues pruned to eliminate duplicates Z: 9 14.703 2.179 0.375 0.660 0.875 0.750 O 1.709 9 residues pruned to eliminate duplicates Z: 13 12.280 2.075 0.398 0.489 0.750 0.500 N 1.648 13 residues pruned to eliminate duplicates Z: 15 18.815 2.075 0.458 0.629 0.857 0.714 CB 1.717 15 residues pruned to eliminate duplicates Z: 19 19.436 1.986 0.504 0.639 0.833 0.611 CB 1.616 19 residues pruned to eliminate duplicates Z: 20 18.360 1.920 0.455 0.584 0.895 0.526 O 1.555 32 residues pruned to eliminate duplicates Z: 13 18.208 2.012 0.395 0.826 0.917 0.667 CB 1.540 13 residues pruned to eliminate duplicates Z: 19 18.868 1.977 0.568 0.581 0.778 0.667 CB 1.708 19 residues pruned to eliminate duplicates Z: 18 18.545 2.047 0.422 0.632 0.824 0.706 CB 1.657 18 residues pruned to eliminate duplicates Z: 18 21.184 2.010 0.317 0.686 1.000 0.647 CB 1.636 18 residues pruned to eliminate duplicates Z: 19 20.583 1.999 0.435 0.651 0.944 0.667 CB 1.557 19 residues pruned to eliminate duplicates Z: 15 7.301 1.845 0.355 0.423 0.714 0.357 N 1.184 10 residues pruned to eliminate duplicates 7 1.866 1.486 0.667 0.207 0.500 0.333 N 0.869 ? Z: 10 6.815 1.774 0.151 0.564 0.889 0.444 CB 1.176 10 residues pruned to eliminate duplicates Z: 10 7.662 1.863 0.046 0.459 1.000 0.333 N 1.367 10 residues pruned to eliminate duplicates Z: 15 8.999 1.903 0.381 0.568 0.714 0.357 CB 1.200 15 residues pruned to eliminate duplicates Z: 17 8.584 1.822 0.558 0.527 0.812 0.500 CB 0.906 17 residues pruned to eliminate duplicates Z: 18 9.497 1.846 0.528 0.491 0.882 0.471 CB 0.933 17 residues pruned to eliminate duplicates Z: 12 11.505 1.736 0.500 0.905 1.000 0.727 CB 0.948 12 residues pruned to eliminate duplicates Z: 11 11.052 1.873 0.444 0.787 1.000 0.900 CB 1.004 11 residues pruned to eliminate duplicates Z: 17 10.321 1.830 0.539 0.597 0.875 0.625 CB 0.955 19 residues pruned to eliminate duplicates Z: 12 9.355 1.758 0.305 0.897 1.000 0.909 CB 0.880 12 residues pruned to eliminate duplicates Z: 17 9.687 1.826 0.542 0.538 0.812 0.562 CB 1.020 17 residues pruned to eliminate duplicates Z: 16 12.861 1.816 0.737 0.466 0.867 0.467 CB 1.257 16 residues pruned to eliminate duplicates Z: 17 7.787 1.680 0.502 0.389 0.688 0.500 N 1.263 18 residues pruned to eliminate duplicates Z: 10 6.949 1.640 0.311 0.504 0.889 0.556 O 1.207 10 residues pruned to eliminate duplicates Z: 11 4.616 1.498 0.197 0.259 1.000 0.400 N 1.073 11 residues pruned to eliminate duplicates Z: 23 14.331 1.800 0.431 0.620 0.909 0.636 CB 1.165 19 residues pruned to eliminate duplicates Z: 13 16.456 1.895 1.105 0.797 0.917 0.833 CB 1.002 17 residues pruned to eliminate duplicates Z: 13 16.731 1.898 0.756 0.804 1.000 0.750 CB 1.111 13 residues pruned to eliminate duplicates Z: 14 13.609 1.861 0.308 0.598 1.000 0.538 N 1.413 14 residues pruned to eliminate duplicates Z: 16 12.427 1.810 0.527 0.602 0.933 0.467 CB 1.129 16 residues pruned to eliminate duplicates Z: 18 17.107 1.844 0.611 0.682 0.941 0.706 CB 1.255 18 residues pruned to eliminate duplicates Z: 12 15.871 1.975 0.891 0.691 0.818 0.455 CB 1.315 12 residues pruned to eliminate duplicates Z: 17 16.679 1.944 0.558 0.635 0.938 0.438 CB 1.294 17 residues pruned to eliminate duplicates Z: 14 16.044 1.887 0.781 0.800 0.846 0.615 CB 1.204 14 residues pruned to eliminate duplicates Z: 15 16.274 1.986 0.799 0.616 0.929 0.500 CB 1.175 15 residues pruned to eliminate duplicates Z: 6 12.844 2.295 0.794 0.819 0.800 0.800 CB 1.322 6 residues pruned to eliminate duplicates Z: 10 9.979 1.888 0.612 0.656 0.778 0.444 N 1.215 10 residues pruned to eliminate duplicates Z: 8 8.232 1.864 0.510 0.553 0.714 0.429 N 1.470 8 residues pruned to eliminate duplicates Z: 11 13.855 1.876 0.460 0.883 1.000 0.900 N 1.156 11 residues pruned to eliminate duplicates Z: 12 19.369 1.870 0.890 0.884 0.909 0.727 CB 1.313 14 residues pruned to eliminate duplicates Z: 9 19.623 1.957 0.879 0.863 1.000 0.625 N 1.384 10 residues pruned to eliminate duplicates Z: 12 17.630 1.829 0.678 0.861 1.000 0.818 N 1.273 12 residues pruned to eliminate duplicates Z: 11 16.527 1.935 0.598 0.828 0.900 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 9 18.779 1.989 0.972 0.903 1.000 0.875 N 1.207 9 residues pruned to eliminate duplicates Z: 10 14.996 1.895 0.796 0.867 0.889 0.778 CB 1.209 10 residues pruned to eliminate duplicates Z: 14 14.885 1.804 0.598 0.715 0.923 0.538 CB 1.277 14 residues pruned to eliminate duplicates Z: 16 15.124 1.655 0.512 0.805 1.000 0.667 CB 1.195 15 residues pruned to eliminate duplicates Z: 12 17.539 1.839 0.538 0.880 1.000 0.818 CB 1.355 12 residues pruned to eliminate duplicates Z: 13 14.854 1.877 0.400 0.885 1.000 0.833 CB 1.178 13 residues pruned to eliminate duplicates Z: 22 12.972 1.678 0.663 0.563 0.952 0.429 CB 1.002 17 residues pruned to eliminate duplicates Z: 14 18.609 1.759 0.750 0.858 1.000 0.692 CB 1.235 14 residues pruned to eliminate duplicates Z: 21 12.184 1.687 0.621 0.533 0.900 0.550 CB 1.071 21 residues pruned to eliminate duplicates Z: 12 19.885 1.853 0.713 0.815 1.000 0.818 CB 1.435 12 residues pruned to eliminate duplicates Z: 14 12.630 1.869 0.424 0.740 0.923 0.769 CB 1.149 14 residues pruned to eliminate duplicates Z: 14 14.781 1.799 0.541 0.775 0.923 0.769 CB 1.256 14 residues pruned to eliminate duplicates Z: 15 12.500 1.824 0.477 0.706 0.929 0.786 CB 1.107 15 residues pruned to eliminate duplicates Z: 11 16.271 1.899 0.715 0.875 0.900 0.500 CB 1.276 19 residues pruned to eliminate duplicates Z: 7 11.753 2.090 0.269 0.842 1.000 1.000 CB 1.348 8 residues pruned to eliminate duplicates Z: 14 13.964 1.730 0.629 0.842 1.000 0.615 CB 1.024 13 residues pruned to eliminate duplicates Z: 12 14.422 1.755 0.653 0.892 1.000 1.000 CB 1.077 12 residues pruned to eliminate duplicates Z: 10 17.233 1.885 0.472 0.857 1.000 0.889 CB 1.526 10 residues pruned to eliminate duplicates Z: 9 10.427 1.748 0.568 0.879 1.000 0.750 CB 0.975 9 residues pruned to eliminate duplicates Z: 15 16.366 1.896 0.499 0.749 0.929 0.714 CB 1.327 11 residues pruned to eliminate duplicates Z: 9 9.767 1.694 0.569 0.825 1.000 0.625 CB 0.980 9 residues pruned to eliminate duplicates Z: 12 7.499 1.725 0.378 0.725 0.818 0.455 CB 0.949 12 residues pruned to eliminate duplicates Z: 11 6.334 1.579 0.628 0.641 0.700 0.500 CB 0.976 11 residues pruned to eliminate duplicates Z: 8 8.075 1.639 0.384 0.701 1.000 0.714 N 1.120 8 residues pruned to eliminate duplicates Z: 14 13.111 1.972 0.206 0.632 1.000 0.615 CB 1.350 14 residues pruned to eliminate duplicates Z: 6 9.898 1.741 0.618 0.823 1.000 0.600 CB 1.187 6 residues pruned to eliminate duplicates Z: 8 4.747 1.757 0.083 0.459 0.857 0.714 CB 1.147 8 residues pruned to eliminate duplicates Z: 13 6.472 1.986 -0.144 0.405 0.833 0.333 CB 1.457 13 residues pruned to eliminate duplicates Z: 14 8.882 1.886 0.186 0.385 0.846 0.385 CB 1.472 14 residues pruned to eliminate duplicates Z: 13 9.980 1.985 0.196 0.430 0.833 0.417 CB 1.566 13 residues pruned to eliminate duplicates Z: 13 10.457 1.999 0.039 0.502 0.917 0.500 CB 1.583 13 residues pruned to eliminate duplicates Z: 14 11.712 2.014 0.156 0.647 0.846 0.538 CB 1.438 14 residues pruned to eliminate duplicates Z: 12 9.212 2.029 0.015 0.512 0.909 0.636 CB 1.466 12 residues pruned to eliminate duplicates Z: 15 8.478 1.901 0.134 0.433 0.857 0.429 CB 1.315 15 residues pruned to eliminate duplicates Z: 16 9.469 1.917 -0.085 0.532 1.000 0.600 CB 1.351 16 residues pruned to eliminate duplicates Z: 6 9.554 1.695 0.700 0.765 0.800 0.400 O 1.466 5 residues pruned to eliminate duplicates Z: 10 10.577 1.865 0.673 0.740 0.778 0.444 CB 1.172 10 residues pruned to eliminate duplicates Z: 9 9.272 1.943 0.760 0.692 0.750 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 10 6.612 1.733 0.662 0.761 0.667 0.444 CB 0.910 10 residues pruned to eliminate duplicates Z: 14 7.957 1.783 0.556 0.498 0.846 0.538 CB 0.942 14 residues pruned to eliminate duplicates Z: 11 8.386 1.756 0.679 0.579 0.700 0.400 CB 1.191 10 residues pruned to eliminate duplicates Z: 8 10.156 1.859 0.787 0.864 1.000 0.857 CB 0.847 8 residues pruned to eliminate duplicates Z: 16 8.019 1.699 0.692 0.384 0.667 0.267 CB 1.222 16 residues pruned to eliminate duplicates Z: 13 9.186 1.706 0.304 0.797 0.917 0.750 CB 1.003 13 residues pruned to eliminate duplicates Z: 11 9.310 1.795 0.360 0.855 1.000 0.800 CB 0.890 11 residues pruned to eliminate duplicates Z: 17 9.481 1.769 0.723 0.457 0.688 0.438 CB 1.183 17 residues pruned to eliminate duplicates Z: 11 3.996 1.749 0.675 0.562 0.700 0.600 CB 0.580 10 residues pruned to eliminate duplicates Z: 6 2.697 1.890 0.018 0.286 0.800 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 15 6.487 1.734 0.232 0.381 0.857 0.357 CB 1.074 23 residues pruned to eliminate duplicates Z: 6 2.896 1.620 0.498 0.172 0.800 0.600 CB 0.992 6 residues pruned to eliminate duplicates Z: 17 8.585 1.863 0.293 0.377 0.812 0.438 CB 1.250 17 residues pruned to eliminate duplicates Z: 23 10.552 1.903 0.351 0.389 0.864 0.409 CB 1.140 22 residues pruned to eliminate duplicates Z: 6 3.085 1.765 0.308 0.278 0.800 0.400 CB 0.960 6 residues pruned to eliminate duplicates Z: 18 9.450 1.917 0.131 0.380 0.882 0.412 CB 1.360 18 residues pruned to eliminate duplicates Z: 13 6.404 1.830 0.322 0.285 0.750 0.500 CB 1.299 12 residues pruned to eliminate duplicates Z: 6 5.360 1.678 0.516 0.274 0.800 0.200 O 1.521 6 residues pruned to eliminate duplicates Z: 8 4.739 1.798 0.268 0.291 0.857 0.286 N 1.158 8 residues pruned to eliminate duplicates Z: 16 6.461 1.774 0.189 0.305 0.800 0.333 CB 1.227 16 residues pruned to eliminate duplicates Z: 12 6.509 1.864 0.371 0.252 0.818 0.273 CB 1.249 12 residues pruned to eliminate duplicates Z: 13 9.007 1.884 0.493 0.318 0.833 0.333 CB 1.357 13 residues pruned to eliminate duplicates Z: 11 15.391 1.919 0.566 0.790 0.900 0.700 O 1.395 11 residues pruned to eliminate duplicates Z: 11 13.130 1.966 0.343 0.857 0.800 0.700 O 1.449 12 residues pruned to eliminate duplicates Z: 16 17.205 1.980 0.093 0.911 1.000 0.867 CB 1.455 15 residues pruned to eliminate duplicates Z: 15 11.615 1.941 0.197 0.820 0.929 0.714 O 1.089 15 residues pruned to eliminate duplicates Z: 18 10.413 1.886 0.259 0.547 0.824 0.529 CB 1.234 18 residues pruned to eliminate duplicates Z: 20 14.092 1.872 0.165 0.718 0.895 0.789 CB 1.362 19 residues pruned to eliminate duplicates Z: 14 17.929 2.062 0.396 0.871 0.923 0.846 CB 1.364 14 residues pruned to eliminate duplicates Z: 16 17.034 2.054 0.373 0.754 0.933 0.533 CB 1.333 16 residues pruned to eliminate duplicates Z: 18 14.789 1.920 0.336 0.689 0.941 0.824 CB 1.250 14 residues pruned to eliminate duplicates Z: 16 18.101 2.020 0.470 0.817 0.867 0.667 CB 1.379 17 residues pruned to eliminate duplicates Z: 14 20.224 1.995 0.601 0.733 0.923 0.692 CB 1.544 14 residues pruned to eliminate duplicates Z: 16 17.249 2.025 0.490 0.746 0.933 0.733 CB 1.269 16 residues pruned to eliminate duplicates Z: 18 13.440 1.958 0.357 0.633 0.882 0.471 CB 1.227 18 residues pruned to eliminate duplicates Z: 9 7.540 1.833 0.495 0.500 0.750 0.500 CB 1.297 9 residues pruned to eliminate duplicates Z: 20 15.475 1.900 0.516 0.592 0.895 0.579 CB 1.262 20 residues pruned to eliminate duplicates Z: 17 12.386 1.983 0.372 0.531 0.812 0.438 CB 1.358 11 residues pruned to eliminate duplicates Z: 13 8.543 1.931 0.145 0.734 0.833 0.667 CB 1.085 13 residues pruned to eliminate duplicates Z: 15 9.970 1.779 0.603 0.596 0.786 0.429 CB 1.085 15 residues pruned to eliminate duplicates Z: 12 13.959 2.071 0.426 0.667 0.818 0.364 CB 1.492 16 residues pruned to eliminate duplicates Z: 12 14.851 1.961 0.396 0.724 0.909 0.636 O 1.469 12 residues pruned to eliminate duplicates Z: 13 12.394 1.875 0.346 0.659 0.833 0.583 CB 1.467 13 residues pruned to eliminate duplicates Z: 16 12.795 1.911 0.307 0.572 0.933 0.533 CB 1.322 16 residues pruned to eliminate duplicates Z: 14 14.382 2.037 0.402 0.666 0.846 0.462 CB 1.416 14 residues pruned to eliminate duplicates Z: 15 11.064 1.961 0.376 0.613 0.929 0.357 CB 1.060 15 residues pruned to eliminate duplicates Z: 16 12.873 1.895 0.592 0.645 0.933 0.733 CB 1.030 16 residues pruned to eliminate duplicates Z: 15 10.491 1.871 0.538 0.648 0.786 0.357 CB 1.080 15 residues pruned to eliminate duplicates Z: 21 10.819 1.877 0.504 0.527 0.800 0.500 CB 1.043 21 residues pruned to eliminate duplicates Z: 17 11.526 1.926 0.335 0.617 0.875 0.625 CB 1.146 17 residues pruned to eliminate duplicates 12 1.884 1.522 0.219 0.212 0.636 0.182 CB 0.676 ? Z: 14 13.389 1.922 0.552 0.500 0.923 0.615 CB 1.348 14 residues pruned to eliminate duplicates Z: 11 8.513 1.984 0.188 0.381 0.800 0.300 O 1.622 7 residues pruned to eliminate duplicates Z: 13 20.208 1.978 0.466 0.714 1.000 0.917 O 1.658 13 residues pruned to eliminate duplicates Z: 13 15.517 1.988 0.281 0.644 1.000 0.583 CB 1.538 13 residues pruned to eliminate duplicates Z: 13 12.207 2.054 0.285 0.526 0.833 0.583 N 1.560 13 residues pruned to eliminate duplicates Z: 11 14.307 2.108 0.336 0.562 0.900 0.600 N 1.682 11 residues pruned to eliminate duplicates Z: 13 15.555 2.015 0.242 0.617 1.000 0.500 CB 1.607 14 residues pruned to eliminate duplicates Z: 12 19.617 1.873 0.581 0.832 1.000 1.000 O 1.500 12 residues pruned to eliminate duplicates Z: 15 19.502 1.933 0.458 0.679 1.000 0.786 N 1.568 15 residues pruned to eliminate duplicates Z: 19 18.408 1.848 0.536 0.659 0.944 0.667 CB 1.397 16 residues pruned to eliminate duplicates Z: 12 23.224 1.960 0.541 0.863 1.000 0.909 CB 1.701 12 residues pruned to eliminate duplicates Z: 13 22.776 1.878 0.587 0.905 1.000 0.917 N 1.570 19 residues pruned to eliminate duplicates Z: 11 21.600 2.014 0.614 0.893 1.000 0.800 CB 1.508 11 residues pruned to eliminate duplicates Z: 6 2.820 1.756 0.616 0.111 0.600 0.200 CB 1.212 6 1.396 1.474 0.546 0.132 0.800 0.200 CB 0.542 ? Z: 6 3.632 1.712 0.610 0.225 0.800 0.200 CB 1.015 6 residues pruned to eliminate duplicates Z: 11 9.057 1.834 0.503 0.387 0.800 0.400 CB 1.463 11 residues pruned to eliminate duplicates Z: 6 2.780 1.331 0.010 0.361 1.000 0.400 N 1.074 6 residues pruned to eliminate duplicates Z: 14 10.153 1.887 0.522 0.393 0.769 0.385 CB 1.427 15 residues pruned to eliminate duplicates Z: 6 4.037 1.539 0.298 0.419 0.800 0.400 CB 1.230 6 residues pruned to eliminate duplicates Z: 12 9.844 1.958 0.372 0.393 0.818 0.273 CB 1.513 12 residues pruned to eliminate duplicates 523 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 7 D: 14 E: 6 F: 7 G: 12 H: 8 I: 6 J: 9 K: 7 L: 10 M: 9 N: 8 O: 6 P: 26 Q: 14 R: 10 S: 7 T: 24 U: 13 V: 9 W: 8 X: 19 Y: 27 Z: 36 Z: 16 Z: 19 Z: 11 Z: 20 Z: 14 Z: 15 Z: 33 Z: 7 Z: 21 Z: 15 Z: 12 Z: 14 Z: 6 CC for partial structure against native data = 20.03 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.502, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.570, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.633, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.635, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4147 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 938 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 17.857 1.899 0.619 0.867 1.000 0.909 CB 1.281 B: 13 21.721 1.934 0.533 0.883 0.917 0.667 CB 1.668 11 residues pruned to eliminate duplicates C: 13 20.149 1.887 0.425 0.902 1.000 0.833 CB 1.542 13 residues pruned to eliminate duplicates D: 13 21.458 1.915 0.667 0.885 1.000 0.833 CB 1.401 13 residues pruned to eliminate duplicates E: 12 16.606 2.003 0.755 0.819 0.909 0.727 CB 1.187 F: 11 21.249 1.964 0.513 0.908 1.000 1.000 CB 1.606 11 residues pruned to eliminate duplicates G: 8 7.246 1.939 0.569 0.455 0.714 0.714 O 1.320 H: 10 8.059 1.821 0.224 0.884 1.000 0.778 CB 0.871 I: 11 19.739 1.954 0.634 0.878 1.000 0.700 CB 1.419 J: 7 7.871 1.754 0.712 0.866 1.000 0.667 CB 0.783 K: 11 16.045 2.024 0.397 0.862 0.900 0.500 CB 1.464 L: 9 12.951 2.026 0.330 0.837 0.875 0.750 CB 1.452 M: 13 15.963 1.998 0.487 0.720 1.000 0.583 CB 1.271 N: 11 6.501 1.923 0.541 0.743 0.800 0.600 CB 0.698 O: 9 5.798 1.975 0.348 0.803 0.875 0.875 CB 0.675 P: 12 8.250 1.790 0.270 0.781 0.818 0.545 CB 1.043 Q: 8 12.083 2.002 0.469 0.822 0.857 0.714 N 1.371 8 residues pruned to eliminate duplicates R: 10 8.274 1.764 0.535 0.561 0.778 0.556 CB 1.235 S: 6 5.493 1.598 0.787 0.690 0.600 0.600 N 1.205 T: 8 7.087 2.021 0.229 0.701 0.857 0.714 CB 1.048 U: 17 19.227 2.036 0.494 0.720 0.875 0.625 CB 1.480 V: 9 15.181 2.024 0.365 0.757 0.875 0.625 CB 1.766 8 residues pruned to eliminate duplicates W: 13 20.535 2.101 0.647 0.906 0.917 0.917 CB 1.329 15 residues pruned to eliminate duplicates X: 8 19.687 1.968 1.055 0.881 1.000 1.000 N 1.333 Y: 15 20.830 2.099 0.546 0.830 0.857 0.643 CB 1.505 16 residues pruned to eliminate duplicates Z: 12 6.614 1.693 0.680 0.350 0.727 0.273 CB 1.134 11 residues pruned to eliminate duplicates Z: 13 20.075 1.881 0.603 0.904 1.000 0.917 CB 1.368 13 residues pruned to eliminate duplicates Z: 7 15.366 2.053 0.759 0.660 0.833 0.833 CB 1.797 11 residues pruned to eliminate duplicates Z: 12 7.486 1.816 0.244 0.445 0.818 0.545 CB 1.292 Z: 12 10.799 2.012 0.403 0.495 0.909 0.545 CB 1.275 Z: 16 16.449 1.919 0.477 0.917 1.000 0.867 CB 1.058 16 residues pruned to eliminate duplicates Z: 7 4.747 1.960 0.044 0.571 0.833 0.500 CB 1.061 Z: 6 5.803 1.834 0.266 0.634 1.000 0.800 CB 0.985 Z: 12 21.738 1.946 0.603 0.895 1.000 0.818 CB 1.506 10 residues pruned to eliminate duplicates Z: 10 13.362 1.856 0.303 0.862 1.000 0.889 CB 1.353 Z: 10 10.615 2.012 0.505 0.644 0.889 0.778 CB 1.149 Z: 12 21.616 1.893 0.574 0.872 1.000 0.909 N 1.594 10 residues pruned to eliminate duplicates Z: 12 6.453 1.854 0.185 0.438 0.909 0.727 CB 1.039 Z: 7 2.384 1.938 0.316 0.167 0.500 0.333 N 1.144 Z: 12 6.204 2.025 -0.068 0.575 0.818 0.455 CB 1.127 Z: 7 5.422 2.063 0.828 0.739 0.833 0.667 CB 0.568 Z: 13 23.235 2.014 0.655 0.801 1.000 0.833 CB 1.546 12 residues pruned to eliminate duplicates Z: 15 10.561 2.013 0.259 0.476 0.857 0.500 CB 1.332 13 residues pruned to eliminate duplicates Z: 9 10.537 1.503 0.519 0.822 1.000 0.625 O 1.234 Z: 8 12.699 1.829 0.567 0.723 1.000 1.000 CB 1.369 8 residues pruned to eliminate duplicates Z: 18 18.379 1.878 0.545 0.919 1.000 0.765 CB 1.083 17 residues pruned to eliminate duplicates Z: 13 23.619 1.871 0.575 0.877 1.000 0.750 O 1.681 12 residues pruned to eliminate duplicates Z: 11 16.490 1.935 0.544 0.865 0.900 0.800 N 1.420 9 residues pruned to eliminate duplicates Z: 8 11.313 2.038 0.664 0.618 0.714 0.714 N 1.578 7 residues pruned to eliminate duplicates Z: 7 7.824 1.902 0.438 0.506 1.000 0.667 CB 1.161 Z: 14 15.997 2.028 0.338 0.912 1.000 0.846 CB 1.158 14 residues pruned to eliminate duplicates Z: 7 5.627 1.666 0.536 0.519 0.833 0.667 CB 1.057 Z: 14 6.925 1.775 0.453 0.376 0.692 0.231 CB 1.227 11 residues pruned to eliminate duplicates Z: 10 8.555 1.727 0.631 0.536 1.000 0.778 CB 0.978 Z: 12 18.661 1.838 0.717 0.860 1.000 0.636 CB 1.311 12 residues pruned to eliminate duplicates 6 1.736 1.634 0.683 0.516 0.600 0.600 CB 0.463 ? Z: 7 4.199 1.522 1.214 0.323 0.667 0.500 CB 0.927 Z: 6 11.907 1.836 0.838 0.692 1.000 0.600 CB 1.324 Z: 6 4.840 1.757 0.757 0.423 1.000 0.600 CB 0.760 Z: 9 13.068 1.885 0.650 0.845 1.000 0.875 CB 1.104 10 residues pruned to eliminate duplicates Z: 11 8.493 1.626 0.695 0.675 0.800 0.600 CB 1.037 12 residues pruned to eliminate duplicates Z: 6 4.303 1.486 0.422 0.289 1.000 0.600 N 1.154 Z: 16 7.363 1.918 0.089 0.519 0.733 0.600 CB 1.219 12 residues pruned to eliminate duplicates Z: 14 6.347 1.733 0.274 0.516 0.846 0.692 CB 0.927 8 residues pruned to eliminate duplicates Z: 14 7.942 1.875 0.147 0.504 0.846 0.615 CB 1.206 12 residues pruned to eliminate duplicates Z: 14 10.715 1.765 0.248 0.892 1.000 0.846 CB 0.969 Z: 11 10.489 1.719 0.600 0.770 1.000 0.800 CB 0.950 Z: 13 13.965 1.877 0.722 0.763 0.917 0.583 CB 1.077 12 residues pruned to eliminate duplicates Z: 12 8.233 1.956 0.223 0.790 1.000 0.636 CB 0.804 12 residues pruned to eliminate duplicates Z: 6 3.312 1.696 0.399 0.309 0.600 0.600 N 1.287 Z: 13 10.117 1.642 0.337 0.552 1.000 0.667 CB 1.264 Z: 12 22.176 1.938 0.662 0.831 0.909 0.636 O 1.715 12 residues pruned to eliminate duplicates Z: 11 13.203 1.857 0.553 0.790 1.000 0.900 CB 1.123 7 residues pruned to eliminate duplicates Z: 12 7.576 1.948 0.347 0.848 0.818 0.818 CB 0.789 9 residues pruned to eliminate duplicates Z: 15 16.257 1.985 0.235 0.787 1.000 0.714 CB 1.377 15 residues pruned to eliminate duplicates Z: 14 18.452 1.879 0.583 0.783 0.923 0.769 CB 1.453 14 residues pruned to eliminate duplicates Z: 10 16.303 1.982 0.610 0.860 0.889 0.889 CB 1.409 10 residues pruned to eliminate duplicates Z: 12 8.409 1.825 0.386 0.343 0.818 0.455 CB 1.453 12 residues pruned to eliminate duplicates Z: 8 10.069 1.880 0.418 0.819 1.000 0.571 CB 1.083 Z: 11 12.443 1.928 0.589 0.489 0.900 0.600 CB 1.443 14 residues pruned to eliminate duplicates Z: 10 9.457 1.979 0.662 0.769 0.889 0.778 CB 0.849 17 residues pruned to eliminate duplicates Z: 17 8.676 1.720 0.648 0.352 0.750 0.500 N 1.197 Z: 10 9.382 1.905 0.486 0.886 1.000 0.778 CB 0.797 9 residues pruned to eliminate duplicates Z: 12 13.527 1.985 0.334 0.552 1.000 0.545 N 1.465 9 residues pruned to eliminate duplicates Z: 11 6.117 1.903 0.216 0.484 0.800 0.600 CB 1.063 11 residues pruned to eliminate duplicates Z: 13 24.691 1.900 0.651 0.911 1.000 0.917 O 1.610 13 residues pruned to eliminate duplicates Z: 12 18.854 1.805 0.825 0.775 1.000 0.636 CB 1.353 12 residues pruned to eliminate duplicates Z: 8 12.852 2.136 0.419 0.888 1.000 1.000 CB 1.155 8 residues pruned to eliminate duplicates Z: 7 3.772 1.739 0.189 0.657 0.833 0.667 CB 0.772 Z: 16 23.562 2.069 0.536 0.777 0.933 0.733 CB 1.606 15 residues pruned to eliminate duplicates Z: 11 13.200 2.009 0.359 0.596 0.800 0.700 N 1.743 11 residues pruned to eliminate duplicates Z: 13 21.638 1.992 0.540 0.832 1.000 0.833 CB 1.529 13 residues pruned to eliminate duplicates Z: 7 6.999 1.850 0.280 0.633 0.833 0.667 N 1.278 7 residues pruned to eliminate duplicates Z: 8 2.901 1.776 0.007 0.424 0.571 0.429 N 1.160 Z: 9 4.986 1.441 0.338 0.835 0.875 0.625 CB 0.783 Z: 14 15.394 2.032 0.629 0.666 0.846 0.615 CB 1.307 14 residues pruned to eliminate duplicates Z: 7 4.267 1.703 0.989 0.335 0.667 0.333 N 0.923 Z: 15 22.169 2.108 0.562 0.852 0.929 0.786 CB 1.433 15 residues pruned to eliminate duplicates Z: 8 2.629 1.954 0.102 0.331 0.857 0.571 CB 0.648 8 residues pruned to eliminate duplicates Z: 6 6.104 1.699 1.267 0.330 0.800 0.600 CB 1.066 Z: 7 5.276 1.772 0.370 0.517 1.000 0.667 CB 0.872 Z: 11 10.608 1.845 0.279 0.824 0.900 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 11 9.634 2.057 0.204 0.917 1.000 1.000 CB 0.868 10 residues pruned to eliminate duplicates Z: 9 2.978 1.608 0.109 0.584 0.875 0.750 CB 0.622 Z: 6 9.368 1.678 0.638 0.608 1.000 0.600 CB 1.375 Z: 6 4.194 1.750 0.147 0.706 1.000 0.600 CB 0.775 Z: 17 9.306 1.948 0.243 0.535 0.812 0.625 CB 1.143 11 residues pruned to eliminate duplicates Z: 12 8.353 1.751 0.163 0.892 0.909 0.909 CB 0.977 8 residues pruned to eliminate duplicates Z: 11 3.177 1.604 0.177 0.310 0.800 0.700 CB 0.822 Z: 10 5.908 1.820 0.353 0.381 0.778 0.333 CB 1.167 10 residues pruned to eliminate duplicates Z: 15 2.903 1.538 0.105 0.233 0.643 0.214 N 0.969 Z: 11 16.857 1.969 0.496 0.826 0.900 0.900 CB 1.516 11 residues pruned to eliminate duplicates Z: 13 9.232 1.707 0.326 0.763 0.750 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 10 3.481 1.543 0.331 0.201 0.778 0.556 N 1.036 Z: 10 19.203 1.901 0.798 0.857 1.000 0.778 N 1.380 9 residues pruned to eliminate duplicates Z: 7 6.107 1.866 0.155 0.728 1.000 0.500 CB 0.942 6 residues pruned to eliminate duplicates Z: 16 15.712 2.030 0.259 0.794 0.933 0.533 CB 1.315 16 residues pruned to eliminate duplicates Z: 7 5.310 1.744 0.310 0.291 0.833 0.667 N 1.439 6 0.473 1.385 0.748 0.541 0.600 0.400 CB 0.140 ? Z: 7 2.505 1.731 0.238 0.351 0.500 0.333 CB 1.122 Z: 9 4.664 1.710 -0.094 0.508 0.875 0.625 CB 1.207 7 residues pruned to eliminate duplicates Z: 7 3.779 1.680 0.244 0.437 0.667 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 6 2.286 1.478 0.093 0.476 0.800 0.800 CB 0.811 Z: 6 4.019 1.515 0.374 0.455 0.800 0.800 O 1.130 Z: 8 6.040 1.557 0.296 0.557 0.857 0.857 O 1.249 Z: 15 8.080 1.757 0.259 0.470 0.786 0.429 CB 1.281 12 residues pruned to eliminate duplicates Z: 7 10.497 1.957 0.456 0.591 1.000 0.667 CB 1.378 8 residues pruned to eliminate duplicates Z: 14 11.965 1.761 0.651 0.462 0.923 0.615 N 1.286 13 residues pruned to eliminate duplicates Z: 16 7.663 1.946 0.184 0.521 0.667 0.400 CB 1.262 12 residues pruned to eliminate duplicates Z: 13 19.685 1.896 0.876 0.743 1.000 0.750 CB 1.285 14 residues pruned to eliminate duplicates Z: 9 12.923 1.907 0.512 0.822 1.000 1.000 CB 1.198 6 residues pruned to eliminate duplicates Z: 12 14.711 1.933 0.817 0.765 0.818 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 12 5.717 1.629 0.448 0.260 0.818 0.455 CB 1.175 Z: 6 3.561 1.709 0.342 0.515 0.600 0.600 CB 1.140 Z: 8 6.597 2.065 0.199 0.778 1.000 0.714 CB 0.788 8 residues pruned to eliminate duplicates Z: 6 4.905 1.452 0.522 0.463 0.800 0.800 CA 1.288 Z: 6 3.620 1.092 1.350 0.638 0.800 0.800 CB 0.693 Z: 16 17.938 1.956 0.399 0.832 0.867 0.667 CB 1.466 15 residues pruned to eliminate duplicates Z: 7 8.216 1.932 0.637 0.388 0.833 0.333 CB 1.433 Z: 7 4.944 1.864 0.493 0.306 0.833 0.500 CB 1.080 Z: 6 7.104 1.676 0.591 0.662 0.800 0.600 CB 1.282 8 residues pruned to eliminate duplicates Z: 10 6.070 1.645 0.546 0.464 0.778 0.667 N 1.061 Z: 8 3.643 1.926 0.609 0.873 1.000 1.000 CB 0.324 Z: 14 6.417 1.835 0.039 0.536 0.923 0.462 CB 0.976 Z: 6 2.617 2.013 0.080 0.240 0.600 0.400 CB 1.213 Z: 7 13.389 2.076 0.887 0.770 1.000 0.833 CB 1.098 10 residues pruned to eliminate duplicates Z: 7 9.532 2.037 0.275 0.797 1.000 0.833 CB 1.155 7 residues pruned to eliminate duplicates Z: 11 11.471 1.751 0.539 0.852 1.000 0.800 CB 0.996 10 residues pruned to eliminate duplicates 6 1.777 1.555 -0.087 0.309 1.000 0.400 CB 0.692 ? Z: 11 8.560 1.758 0.331 0.826 1.000 0.800 CB 0.873 11 residues pruned to eliminate duplicates Z: 11 9.014 1.670 0.683 0.821 1.000 0.800 CB 0.768 11 residues pruned to eliminate duplicates Z: 12 4.977 1.667 0.343 0.349 0.909 0.364 CB 0.869 Z: 8 10.046 1.912 0.094 0.814 1.000 1.000 O 1.382 8 residues pruned to eliminate duplicates Z: 11 4.304 1.789 0.355 0.349 0.600 0.300 CB 1.102 Z: 13 6.191 1.707 0.519 0.357 0.750 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 10 6.396 1.750 0.644 0.509 0.778 0.444 CB 0.944 Z: 8 9.307 1.764 0.880 0.622 0.857 0.571 N 1.103 8 residues pruned to eliminate duplicates Z: 9 5.229 1.870 0.134 0.353 0.750 0.625 CB 1.363 6 residues pruned to eliminate duplicates Z: 9 12.930 1.992 0.186 0.802 1.000 0.625 CB 1.486 10 residues pruned to eliminate duplicates Z: 6 7.717 1.776 0.405 0.630 1.000 0.400 CB 1.224 6 residues pruned to eliminate duplicates Z: 12 11.735 1.747 0.462 0.833 1.000 0.636 CB 1.040 11 residues pruned to eliminate duplicates Z: 6 5.674 1.449 0.816 0.665 0.800 0.600 O 1.035 6 residues pruned to eliminate duplicates 8 1.086 1.469 0.133 0.221 0.429 0.429 N 0.798 ? 6 1.735 1.577 -0.108 0.646 0.800 0.600 CB 0.601 ? Z: 7 5.070 1.723 -0.060 0.619 0.833 0.833 O 1.370 Z: 7 10.628 1.914 0.694 0.581 0.833 0.833 N 1.485 8 residues pruned to eliminate duplicates Z: 11 7.917 1.687 0.825 0.551 1.000 0.700 CB 0.774 9 residues pruned to eliminate duplicates Z: 8 4.552 1.470 0.458 0.383 0.857 0.429 N 1.061 Z: 7 4.014 1.758 -0.010 0.536 0.833 0.333 CB 1.091 Z: 12 21.352 1.972 0.622 0.882 1.000 0.455 CB 1.456 13 residues pruned to eliminate duplicates Z: 7 3.086 1.716 0.046 0.354 1.000 0.333 CB 0.822 Z: 6 11.930 2.169 0.437 0.820 1.000 1.000 CB 1.297 6 residues pruned to eliminate duplicates Z: 15 6.826 1.749 0.117 0.500 0.714 0.571 CB 1.307 Z: 13 7.925 1.848 0.156 0.482 0.917 0.417 CB 1.190 14 residues pruned to eliminate duplicates Z: 6 3.474 1.477 0.239 0.450 1.000 0.600 N 0.894 Z: 7 2.023 1.527 0.689 0.230 0.667 0.333 CB 0.658 Z: 8 3.496 1.648 -0.104 0.386 1.000 0.429 CB 1.010 Z: 21 3.888 1.601 0.421 0.189 0.450 0.300 N 1.232 Z: 13 6.282 1.858 0.166 0.342 0.750 0.333 N 1.326 13 residues pruned to eliminate duplicates Z: 10 6.705 1.789 0.301 0.665 0.889 0.778 CB 0.927 Z: 6 3.959 1.616 0.471 0.552 0.600 0.600 O 1.180 6 residues pruned to eliminate duplicates Z: 6 4.849 1.488 1.062 0.583 0.800 0.400 CB 0.816 Z: 9 4.024 1.510 0.189 0.288 1.000 0.625 CB 1.005 Z: 10 8.520 1.879 0.584 0.691 0.889 0.444 CB 0.901 10 residues pruned to eliminate duplicates Z: 9 9.893 1.711 0.610 0.867 0.875 0.750 CB 1.062 Z: 8 7.811 1.563 0.571 0.783 0.857 0.714 CB 1.093 Z: 15 21.968 2.003 0.603 0.895 1.000 0.571 CB 1.311 13 residues pruned to eliminate duplicates Z: 6 4.808 1.513 1.087 0.453 0.800 0.800 CB 0.893 Z: 6 10.854 1.759 0.442 0.868 1.000 0.600 O 1.400 7 residues pruned to eliminate duplicates Z: 6 3.936 1.674 0.199 0.419 0.800 0.800 O 1.193 6 residues pruned to eliminate duplicates Z: 6 2.741 1.549 0.282 0.371 0.800 0.800 CB 0.886 6 residues pruned to eliminate duplicates Z: 13 6.962 1.803 0.245 0.840 1.000 0.833 CB 0.668 9 residues pruned to eliminate duplicates Z: 11 4.158 1.541 0.287 0.317 0.700 0.300 CB 1.159 Z: 9 2.841 1.463 0.459 0.335 0.625 0.375 N 0.902 Z: 12 7.525 1.666 0.390 0.488 0.909 0.545 CB 1.091 12 residues pruned to eliminate duplicates Z: 7 7.630 1.890 0.118 0.862 1.000 1.000 CB 1.082 7 residues pruned to eliminate duplicates Z: 13 18.006 1.822 0.608 0.882 1.000 0.833 CB 1.284 13 residues pruned to eliminate duplicates Z: 6 4.535 1.839 0.298 0.350 0.800 0.200 CB 1.250 6 residues pruned to eliminate duplicates Z: 10 5.559 1.422 0.557 0.421 0.889 0.444 N 1.022 10 residues pruned to eliminate duplicates Z: 7 4.404 1.875 0.026 0.440 0.833 0.500 N 1.194 4 residues pruned to eliminate duplicates Z: 7 9.945 1.614 0.506 0.805 1.000 0.667 CB 1.280 Z: 6 2.124 1.661 0.032 0.765 0.400 0.200 CB 1.095 Z: 8 4.198 1.654 0.200 0.475 0.857 0.571 CB 0.957 Z: 14 12.947 1.780 0.523 0.790 0.923 0.692 CB 1.112 14 residues pruned to eliminate duplicates Z: 11 10.518 1.761 0.718 0.839 1.000 0.800 CB 0.821 11 residues pruned to eliminate duplicates Z: 9 4.202 1.763 0.382 0.336 0.750 0.375 CB 0.972 Z: 20 6.328 1.641 0.387 0.328 0.737 0.263 CB 1.046 9 residues pruned to eliminate duplicates Z: 13 7.942 1.813 0.269 0.447 0.833 0.500 CB 1.263 14 residues pruned to eliminate duplicates Z: 8 7.070 1.548 0.660 0.685 1.000 0.857 CB 0.877 Z: 6 4.638 1.788 0.728 0.619 0.800 0.600 CB 0.750 6 residues pruned to eliminate duplicates Z: 11 6.535 1.661 0.503 0.351 0.800 0.400 CB 1.217 Z: 6 2.646 1.578 0.185 0.353 0.800 0.400 N 0.928 Z: 13 13.048 1.864 0.868 0.787 0.833 0.500 CB 1.009 13 residues pruned to eliminate duplicates Z: 14 12.611 1.834 0.349 0.837 0.846 0.769 CB 1.250 14 residues pruned to eliminate duplicates Z: 8 3.904 1.531 0.083 0.602 0.857 0.429 CB 0.942 Z: 8 4.011 1.456 0.373 0.418 0.857 0.429 O 0.963 Z: 8 3.306 1.482 0.384 0.303 0.714 0.571 O 1.062 Z: 6 3.204 1.714 -0.082 0.483 1.000 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 14 7.621 1.567 0.767 0.363 0.769 0.462 CB 1.150 7 residues pruned to eliminate duplicates 6 1.959 1.803 -0.253 0.254 0.800 0.200 CB 1.079 ? Z: 12 9.386 2.026 0.398 0.788 0.909 0.545 CB 0.853 15 residues pruned to eliminate duplicates Z: 6 6.058 1.700 0.907 0.598 0.800 0.600 CB 0.952 Z: 12 6.389 1.517 0.516 0.467 0.727 0.636 CB 1.191 Z: 9 8.775 1.619 0.656 0.622 0.875 0.875 CB 1.179 11 residues pruned to eliminate duplicates Z: 14 14.886 1.791 0.649 0.854 0.923 0.846 CB 1.118 13 residues pruned to eliminate duplicates Z: 10 4.048 1.660 0.416 0.393 0.778 0.444 CB 0.827 10 residues pruned to eliminate duplicates Z: 10 3.175 1.447 0.073 0.167 0.889 0.444 CB 1.149 Z: 22 8.682 1.981 0.195 0.352 0.762 0.381 CB 1.234 24 residues pruned to eliminate duplicates Z: 6 3.258 1.423 0.361 0.440 0.800 0.600 CB 1.000 Z: 7 2.373 1.169 0.482 0.344 0.833 0.500 N 0.795 Z: 13 7.716 1.730 0.241 0.471 0.833 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 8 14.349 1.986 0.684 0.781 0.857 0.571 CB 1.478 8 residues pruned to eliminate duplicates Z: 7 3.655 1.389 0.717 0.268 0.667 0.500 O 1.222 Z: 9 4.954 1.553 0.562 0.259 0.750 0.500 CB 1.268 5 residues pruned to eliminate duplicates Z: 8 2.354 1.459 -0.053 0.307 0.857 0.429 CB 0.931 Z: 10 5.058 1.523 0.751 0.704 0.667 0.444 CB 0.788 Z: 6 2.856 1.558 0.305 0.401 0.600 0.400 N 1.162 Z: 8 2.397 1.370 0.893 0.284 0.571 0.429 CB 0.780 Z: 6 3.976 1.509 0.324 0.578 0.800 0.600 CB 1.032 Z: 6 7.381 1.794 0.824 0.788 1.000 0.800 CB 0.783 6 residues pruned to eliminate duplicates Z: 11 16.267 1.833 0.485 0.833 0.900 0.800 N 1.574 11 residues pruned to eliminate duplicates Z: 8 5.964 1.743 0.687 0.486 0.714 0.571 CB 1.088 9 residues pruned to eliminate duplicates Z: 7 3.957 1.255 0.682 0.442 0.833 0.333 O 0.975 Z: 6 2.809 1.871 0.069 0.304 0.800 0.600 CB 0.975 8 1.744 1.354 0.117 0.508 0.857 0.571 CB 0.504 ? 7 1.772 1.230 0.456 0.307 0.667 0.333 N 0.751 ? Z: 17 8.044 1.884 0.288 0.383 0.688 0.312 N 1.366 17 residues pruned to eliminate duplicates Z: 7 3.672 1.540 0.100 0.420 0.833 0.667 CB 1.155 Z: 6 2.167 1.567 0.389 0.297 0.600 0.400 N 0.931 Z: 8 4.256 1.567 0.159 0.371 0.857 0.429 N 1.187 Z: 9 2.510 1.482 -0.045 0.478 0.750 0.375 CB 0.854 Z: 8 2.890 1.501 0.079 0.599 0.857 0.714 CB 0.716 7 residues pruned to eliminate duplicates Z: 21 8.047 1.652 0.479 0.200 0.900 0.350 CB 1.169 15 residues pruned to eliminate duplicates 6 1.855 1.284 0.311 0.456 0.600 0.600 N 0.858 ? Z: 8 2.752 1.316 0.268 0.434 0.571 0.429 CB 1.168 Z: 8 2.454 1.307 0.488 0.407 0.571 0.286 CB 0.920 Z: 8 4.600 1.570 0.481 0.262 0.714 0.286 N 1.374 8 residues pruned to eliminate duplicates Z: 14 6.192 1.665 0.401 0.420 0.769 0.385 CB 1.041 14 residues pruned to eliminate duplicates Z: 10 11.682 1.811 0.492 0.722 0.889 0.778 CB 1.327 10 residues pruned to eliminate duplicates Z: 6 2.830 1.280 0.185 0.512 0.800 0.600 CB 1.031 Z: 7 4.236 1.718 0.157 0.698 0.833 0.833 CB 0.872 Z: 10 4.571 1.670 0.086 0.497 1.000 0.444 CB 0.843 Z: 7 2.127 1.365 0.378 0.218 0.667 0.333 CB 0.965 Z: 9 2.638 1.785 0.490 0.165 0.625 0.500 CB 0.844 Z: 16 16.471 1.889 0.436 0.554 1.000 0.733 N 1.487 16 residues pruned to eliminate duplicates Z: 7 2.435 1.351 0.075 0.346 0.833 0.333 CB 0.971 Z: 13 3.109 1.364 0.639 0.280 0.750 0.250 CB 0.687 Z: 13 4.521 1.702 0.586 0.437 0.667 0.417 CB 0.774 11 residues pruned to eliminate duplicates Z: 8 8.011 1.862 0.181 0.729 0.857 0.714 O 1.307 8 residues pruned to eliminate duplicates Z: 7 4.484 1.526 0.443 0.329 1.000 0.667 CB 1.003 Z: 7 13.151 1.897 0.572 0.835 1.000 0.833 CB 1.349 7 residues pruned to eliminate duplicates Z: 8 3.954 1.569 0.489 0.766 0.714 0.571 CB 0.708 8 residues pruned to eliminate duplicates Z: 11 20.151 1.987 0.491 0.919 1.000 0.900 CB 1.516 11 residues pruned to eliminate duplicates 6 1.969 1.256 0.205 0.449 0.800 0.600 O 0.766 ? Z: 17 9.683 1.756 0.387 0.506 0.750 0.375 CB 1.317 11 residues pruned to eliminate duplicates Z: 7 6.565 1.551 0.593 0.651 0.833 0.667 O 1.131 Z: 8 3.246 1.330 0.337 0.356 0.857 0.286 CB 0.940 Z: 11 3.654 1.701 0.224 0.502 0.700 0.500 CB 0.791 11 residues pruned to eliminate duplicates Z: 6 2.730 1.370 0.211 0.719 0.800 0.600 CB 0.755 6 residues pruned to eliminate duplicates Z: 11 12.430 1.748 0.815 0.547 0.800 0.700 N 1.479 11 residues pruned to eliminate duplicates Z: 8 5.415 1.874 0.712 0.517 0.571 0.429 CB 1.098 8 residues pruned to eliminate duplicates Z: 8 3.068 1.679 0.069 0.117 0.857 0.429 N 1.221 Z: 12 6.460 1.790 -0.044 0.832 0.727 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 6 3.068 1.716 0.264 0.456 0.800 0.800 CB 0.826 Z: 8 2.514 1.923 0.462 0.828 0.857 0.857 CB 0.297 7 residues pruned to eliminate duplicates Z: 10 9.562 1.944 0.705 0.757 0.778 0.778 CB 0.984 10 residues pruned to eliminate duplicates Z: 11 4.633 1.463 0.790 0.303 0.600 0.300 C 1.161 Z: 6 7.720 1.638 0.362 0.656 1.000 0.800 N 1.339 10 residues pruned to eliminate duplicates Z: 12 6.976 1.692 0.518 0.338 0.818 0.455 CB 1.195 12 residues pruned to eliminate duplicates Z: 6 6.953 1.731 0.456 0.709 1.000 0.600 CB 1.021 8 residues pruned to eliminate duplicates Z: 8 2.631 1.466 -0.027 0.294 0.714 0.571 C 1.231 Z: 8 8.381 1.443 0.460 0.807 1.000 1.000 O 1.151 8 residues pruned to eliminate duplicates Z: 27 12.278 1.908 0.322 0.369 0.923 0.462 CB 1.191 27 residues pruned to eliminate duplicates Z: 6 3.866 1.388 0.141 0.588 0.800 0.600 O 1.254 6 residues pruned to eliminate duplicates Z: 13 8.481 1.934 0.458 0.307 0.833 0.500 CB 1.291 13 residues pruned to eliminate duplicates Z: 9 5.888 1.821 0.657 0.452 0.500 0.125 O 1.449 9 residues pruned to eliminate duplicates Z: 10 5.276 1.698 0.451 0.532 0.778 0.556 CB 0.890 7 1.893 1.257 0.180 0.247 0.667 0.500 CB 1.046 ? Z: 7 5.800 1.561 0.682 0.356 0.833 0.333 N 1.264 4 residues pruned to eliminate duplicates Z: 13 7.226 1.816 0.485 0.465 0.750 0.583 CB 1.069 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.110 1.562 0.698 0.397 1.000 1.000 CB 1.148 Z: 6 5.178 1.526 0.585 0.284 1.000 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 3.103 1.719 0.203 0.273 0.800 0.800 CB 1.086 6 residues pruned to eliminate duplicates Z: 9 5.007 2.005 0.177 0.554 0.875 0.375 CB 0.814 9 residues pruned to eliminate duplicates Z: 11 5.666 1.820 0.220 0.366 1.000 0.700 CB 0.932 11 residues pruned to eliminate duplicates Z: 7 4.055 1.463 0.540 0.393 0.833 0.833 CB 0.988 Z: 8 4.774 1.607 0.693 0.289 0.857 0.571 CB 0.981 8 residues pruned to eliminate duplicates Z: 7 6.594 1.965 0.517 0.458 1.000 0.500 CB 0.943 7 residues pruned to eliminate duplicates Z: 7 6.777 1.586 0.291 0.464 1.000 0.333 CB 1.401 Z: 11 11.412 1.892 0.549 0.859 1.000 0.700 CB 0.906 9 residues pruned to eliminate duplicates Z: 9 12.105 1.990 0.415 0.829 1.000 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 14 8.913 1.853 0.467 0.536 0.769 0.385 CB 1.140 10 residues pruned to eliminate duplicates Z: 13 9.696 1.837 0.392 0.839 0.917 0.500 CB 0.892 13 residues pruned to eliminate duplicates Z: 10 9.813 1.979 0.242 0.836 0.889 0.667 CB 1.120 10 residues pruned to eliminate duplicates Z: 12 9.935 1.900 0.409 0.864 0.909 0.727 CB 0.903 12 residues pruned to eliminate duplicates Z: 8 9.557 1.917 0.401 0.818 0.857 0.714 CB 1.190 8 residues pruned to eliminate duplicates Z: 9 12.155 2.022 0.664 0.832 0.875 0.750 CB 1.096 14 residues pruned to eliminate duplicates Z: 7 3.865 1.378 0.764 0.312 0.833 0.500 CB 0.959 Z: 6 3.654 1.179 0.464 0.429 1.000 0.600 CB 1.019 6 1.713 1.298 0.413 0.419 0.800 0.600 CB 0.568 ? Z: 6 5.672 1.608 0.259 0.622 1.000 0.400 N 1.117 Z: 6 2.275 1.361 0.890 0.266 0.600 0.200 N 0.861 Z: 6 3.587 1.936 0.079 0.293 0.800 0.600 CB 1.211 Z: 7 3.287 1.656 0.051 0.387 0.833 0.667 CB 1.043 Z: 7 5.685 1.484 0.427 0.507 1.000 0.500 O 1.089 7 residues pruned to eliminate duplicates Z: 7 3.628 1.403 0.791 0.497 0.667 0.167 O 0.887 7 residues pruned to eliminate duplicates Z: 14 7.412 1.800 0.459 0.337 0.692 0.385 CB 1.352 24 residues pruned to eliminate duplicates Z: 7 4.202 1.344 0.707 0.560 0.833 0.667 O 0.847 7 residues pruned to eliminate duplicates Z: 8 10.470 1.948 0.449 0.666 0.857 0.714 CB 1.403 8 residues pruned to eliminate duplicates Z: 9 12.561 1.906 0.518 0.665 1.000 0.750 CB 1.317 10 residues pruned to eliminate duplicates Z: 9 11.386 1.884 0.532 0.735 1.000 0.250 CB 1.130 8 residues pruned to eliminate duplicates Z: 10 11.644 1.844 0.555 0.701 1.000 0.556 CB 1.127 10 residues pruned to eliminate duplicates Z: 10 13.677 1.892 0.533 0.658 1.000 0.667 CB 1.357 10 residues pruned to eliminate duplicates Z: 11 13.720 1.805 0.472 0.829 0.900 0.700 CB 1.365 11 residues pruned to eliminate duplicates Z: 11 5.664 1.677 0.249 0.318 0.900 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 11 7.650 1.662 0.673 0.690 0.700 0.500 CB 1.045 10 residues pruned to eliminate duplicates Z: 13 14.366 1.732 0.555 0.794 0.917 0.833 CB 1.299 13 residues pruned to eliminate duplicates Z: 13 12.089 1.714 0.912 0.740 0.750 0.583 CB 1.145 13 residues pruned to eliminate duplicates Z: 13 9.438 1.579 0.786 0.615 0.917 0.750 CB 0.945 8 residues pruned to eliminate duplicates Z: 6 2.398 1.165 0.808 0.443 1.000 0.600 CB 0.540 Z: 7 8.349 1.802 0.366 0.712 0.833 0.167 CB 1.371 6 residues pruned to eliminate duplicates Z: 6 7.906 1.885 0.481 0.686 0.800 0.200 CB 1.336 6 residues pruned to eliminate duplicates Z: 6 8.030 1.828 0.689 0.621 0.800 0.400 CB 1.297 6 residues pruned to eliminate duplicates Z: 15 7.144 1.672 0.282 0.392 0.786 0.500 CB 1.271 12 residues pruned to eliminate duplicates Z: 7 2.995 1.498 0.195 0.431 0.833 0.500 N 0.880 7 residues pruned to eliminate duplicates Z: 7 4.402 1.654 0.682 0.372 0.667 0.333 N 1.111 Z: 7 6.727 1.571 0.252 0.667 1.000 0.500 CB 1.196 14 residues pruned to eliminate duplicates Z: 9 8.563 1.808 0.314 0.603 0.875 0.750 CB 1.319 9 residues pruned to eliminate duplicates Z: 10 10.987 1.846 0.602 0.611 0.889 0.556 CB 1.254 10 residues pruned to eliminate duplicates Z: 19 8.049 1.897 0.321 0.456 0.667 0.500 CB 1.188 19 residues pruned to eliminate duplicates Z: 12 8.443 1.816 0.671 0.380 0.818 0.455 CB 1.166 12 residues pruned to eliminate duplicates Z: 12 8.667 1.994 0.353 0.429 0.818 0.545 CB 1.275 12 residues pruned to eliminate duplicates Z: 19 11.435 1.976 0.433 0.435 0.778 0.500 CB 1.308 19 residues pruned to eliminate duplicates Z: 18 10.650 1.975 0.311 0.505 0.882 0.529 CB 1.125 17 residues pruned to eliminate duplicates Z: 8 7.318 1.571 0.856 0.300 1.000 0.571 CB 1.187 Z: 6 5.105 1.389 0.600 0.477 1.000 0.800 N 1.051 14 residues pruned to eliminate duplicates Z: 16 9.700 2.012 0.185 0.471 0.867 0.600 CB 1.249 16 residues pruned to eliminate duplicates Z: 18 12.546 1.965 0.556 0.444 0.882 0.588 CB 1.195 18 residues pruned to eliminate duplicates Z: 16 11.769 1.969 0.537 0.388 0.933 0.600 CB 1.212 15 residues pruned to eliminate duplicates Z: 13 25.757 1.990 0.810 0.802 1.000 0.667 CB 1.586 14 residues pruned to eliminate duplicates Z: 14 21.689 1.960 0.770 0.746 1.000 0.538 CB 1.392 12 residues pruned to eliminate duplicates Z: 10 24.995 2.085 0.711 0.890 1.000 0.889 CB 1.679 10 residues pruned to eliminate duplicates Z: 16 18.711 1.912 0.628 0.634 0.933 0.733 CB 1.467 16 residues pruned to eliminate duplicates Z: 17 20.512 1.960 0.696 0.634 0.938 0.562 CB 1.451 17 residues pruned to eliminate duplicates Z: 14 7.393 1.850 0.330 0.422 0.692 0.615 CB 1.306 14 residues pruned to eliminate duplicates Z: 16 17.185 1.936 0.550 0.581 0.933 0.533 CB 1.466 16 residues pruned to eliminate duplicates Z: 16 15.713 1.971 0.725 0.495 0.800 0.600 CB 1.500 16 residues pruned to eliminate duplicates Z: 16 14.627 1.886 0.653 0.512 0.800 0.600 CB 1.496 16 residues pruned to eliminate duplicates Z: 23 12.721 1.755 0.740 0.473 0.727 0.455 CB 1.256 23 residues pruned to eliminate duplicates Z: 7 2.021 1.490 0.317 0.083 0.667 0.500 O 1.081 Z: 10 10.394 1.749 0.470 0.753 0.889 0.333 CB 1.210 8 residues pruned to eliminate duplicates Z: 9 10.608 1.806 0.488 0.825 0.875 0.750 O 1.203 9 residues pruned to eliminate duplicates Z: 8 12.270 1.829 0.485 0.870 1.000 0.857 CB 1.246 10 residues pruned to eliminate duplicates Z: 9 12.186 1.867 0.634 0.740 0.875 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 8 7.778 1.825 0.643 0.658 0.857 0.571 CB 0.987 9 residues pruned to eliminate duplicates Z: 8 14.362 1.896 0.601 0.788 1.000 0.571 CB 1.389 8 residues pruned to eliminate duplicates Z: 9 10.526 1.838 0.660 0.678 0.875 0.375 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 4.165 1.675 0.533 0.350 1.000 0.800 CB 0.853 Z: 6 3.584 1.468 0.188 0.394 1.000 0.400 CB 1.029 4 residues pruned to eliminate duplicates Z: 16 21.161 2.046 0.604 0.758 0.933 0.600 CB 1.418 15 residues pruned to eliminate duplicates Z: 13 20.991 2.062 0.641 0.839 0.917 0.833 CB 1.458 13 residues pruned to eliminate duplicates Z: 18 19.687 2.032 0.499 0.767 0.882 0.647 CB 1.402 17 residues pruned to eliminate duplicates Z: 16 17.281 2.009 0.536 0.866 0.933 0.667 CB 1.134 16 residues pruned to eliminate duplicates Z: 14 17.782 1.926 0.628 0.680 0.846 0.538 CB 1.576 14 residues pruned to eliminate duplicates Z: 21 14.317 1.928 0.377 0.590 0.850 0.550 CB 1.301 21 residues pruned to eliminate duplicates Z: 16 15.825 2.015 0.575 0.703 0.800 0.667 CB 1.337 16 residues pruned to eliminate duplicates Z: 19 22.287 2.007 0.740 0.699 0.889 0.611 CB 1.412 19 residues pruned to eliminate duplicates Z: 17 20.333 1.881 0.714 0.914 0.938 0.688 CB 1.189 17 residues pruned to eliminate duplicates Z: 16 20.242 1.967 0.976 0.677 0.800 0.600 CB 1.428 15 residues pruned to eliminate duplicates Z: 15 22.213 2.076 0.573 0.892 0.929 0.714 CB 1.407 15 residues pruned to eliminate duplicates Z: 13 22.563 2.131 0.647 0.882 1.000 0.833 CB 1.343 13 residues pruned to eliminate duplicates Z: 17 20.613 2.063 0.790 0.737 0.812 0.688 CB 1.389 17 residues pruned to eliminate duplicates Z: 19 21.947 2.012 0.526 0.756 0.944 0.556 CB 1.420 19 residues pruned to eliminate duplicates Z: 19 18.343 1.983 0.556 0.691 0.833 0.556 CB 1.411 19 residues pruned to eliminate duplicates Z: 19 20.784 2.010 0.738 0.733 0.833 0.556 CB 1.364 19 residues pruned to eliminate duplicates Z: 7 4.540 1.770 0.069 0.323 1.000 0.500 CB 1.190 7 residues pruned to eliminate duplicates Z: 17 8.903 1.801 0.432 0.320 0.812 0.438 CB 1.296 17 residues pruned to eliminate duplicates Z: 6 8.840 2.108 0.025 0.729 1.000 0.800 CB 1.488 6 residues pruned to eliminate duplicates Z: 16 6.917 1.876 0.303 0.273 0.733 0.333 CB 1.289 16 residues pruned to eliminate duplicates Z: 14 6.737 1.908 0.161 0.269 0.846 0.385 N 1.295 14 residues pruned to eliminate duplicates Z: 10 7.309 1.947 0.342 0.356 0.778 0.556 N 1.401 10 residues pruned to eliminate duplicates Z: 6 5.727 1.628 0.963 0.313 0.800 0.600 N 1.231 6 residues pruned to eliminate duplicates Z: 16 8.485 1.985 0.138 0.420 0.733 0.400 CB 1.437 16 residues pruned to eliminate duplicates Z: 17 7.870 1.945 0.194 0.360 0.750 0.312 CB 1.314 17 residues pruned to eliminate duplicates Z: 22 7.594 1.785 0.281 0.349 0.667 0.333 CB 1.281 22 residues pruned to eliminate duplicates Z: 25 11.260 1.949 0.229 0.397 0.833 0.375 CB 1.284 25 residues pruned to eliminate duplicates Z: 22 11.952 2.004 0.204 0.402 0.905 0.524 CB 1.324 22 residues pruned to eliminate duplicates Z: 20 9.426 1.985 0.117 0.354 0.842 0.368 CB 1.357 21 residues pruned to eliminate duplicates Z: 6 3.995 1.696 0.607 0.436 0.800 0.600 CB 0.875 6 residues pruned to eliminate duplicates Z: 14 6.849 1.839 0.251 0.361 0.769 0.385 CB 1.247 14 residues pruned to eliminate duplicates Z: 25 13.345 1.991 0.219 0.475 0.833 0.417 CB 1.382 25 residues pruned to eliminate duplicates Z: 6 4.229 1.584 0.050 0.408 1.000 0.800 N 1.252 6 residues pruned to eliminate duplicates Z: 6 2.826 1.458 0.462 0.209 0.800 0.600 N 1.046 Z: 14 19.570 2.036 0.512 0.687 0.923 0.692 CB 1.610 20 residues pruned to eliminate duplicates Z: 16 22.952 2.022 0.819 0.694 0.933 0.533 CB 1.445 14 residues pruned to eliminate duplicates Z: 12 22.254 1.939 0.874 0.826 0.909 0.636 CB 1.531 12 residues pruned to eliminate duplicates Z: 16 19.910 1.973 0.707 0.668 0.933 0.800 N 1.400 17 residues pruned to eliminate duplicates Z: 13 17.857 1.999 0.591 0.789 0.833 0.583 CB 1.509 13 residues pruned to eliminate duplicates Z: 14 24.327 2.159 0.515 0.685 1.000 0.923 CB 1.741 14 residues pruned to eliminate duplicates Z: 16 19.416 2.035 0.534 0.659 1.000 0.667 CB 1.385 16 residues pruned to eliminate duplicates Z: 15 19.565 2.056 0.468 0.683 1.000 0.714 CB 1.464 15 residues pruned to eliminate duplicates Z: 23 17.949 1.892 0.707 0.564 0.818 0.545 CB 1.361 23 residues pruned to eliminate duplicates Z: 12 19.201 2.007 0.818 0.767 0.818 0.455 CB 1.531 12 residues pruned to eliminate duplicates Z: 17 18.944 2.011 0.723 0.623 0.875 0.438 CB 1.391 17 residues pruned to eliminate duplicates Z: 15 22.568 2.071 0.843 0.714 0.929 0.429 CB 1.402 15 residues pruned to eliminate duplicates Z: 22 19.154 1.929 0.645 0.618 0.905 0.524 CB 1.302 28 residues pruned to eliminate duplicates Z: 7 3.802 1.569 0.856 0.226 0.667 0.333 O 1.101 7 residues pruned to eliminate duplicates Z: 14 7.901 1.964 0.209 0.296 0.846 0.385 N 1.371 14 residues pruned to eliminate duplicates Z: 14 14.186 1.941 0.597 0.543 0.769 0.385 N 1.582 14 residues pruned to eliminate duplicates Z: 9 8.282 2.131 0.294 0.420 0.750 0.625 N 1.539 9 residues pruned to eliminate duplicates Z: 13 13.534 2.034 0.356 0.544 0.917 0.667 N 1.480 13 residues pruned to eliminate duplicates Z: 15 15.762 2.056 0.479 0.643 0.786 0.643 N 1.543 15 residues pruned to eliminate duplicates Z: 14 13.382 1.716 0.532 0.869 1.000 0.923 CB 1.031 14 residues pruned to eliminate duplicates Z: 13 11.905 1.914 0.375 0.777 0.917 0.667 CB 1.116 13 residues pruned to eliminate duplicates Z: 18 16.924 1.987 0.398 0.605 0.882 0.588 CB 1.516 18 residues pruned to eliminate duplicates Z: 14 10.932 1.692 0.454 0.758 0.923 0.538 CB 1.061 14 residues pruned to eliminate duplicates Z: 17 18.550 1.986 0.334 0.646 1.000 0.750 CB 1.528 16 residues pruned to eliminate duplicates Z: 15 11.563 1.704 0.282 0.808 1.000 0.714 CB 1.082 15 residues pruned to eliminate duplicates Z: 8 5.914 1.665 0.330 0.427 0.857 0.143 CB 1.271 Z: 13 16.012 1.910 0.314 0.820 1.000 0.667 CB 1.395 21 residues pruned to eliminate duplicates Z: 7 2.456 1.789 0.222 0.340 0.667 0.167 CB 0.819 Z: 7 5.903 1.877 0.494 0.729 1.000 0.667 CB 0.699 7 residues pruned to eliminate duplicates Z: 15 6.897 1.792 0.325 0.430 0.857 0.214 CB 0.974 15 residues pruned to eliminate duplicates Z: 6 6.905 1.799 0.406 0.733 0.800 0.800 CB 1.238 6 residues pruned to eliminate duplicates Z: 14 4.593 1.768 0.041 0.504 0.692 0.231 CB 0.996 14 residues pruned to eliminate duplicates Z: 10 16.849 1.966 0.648 0.861 1.000 0.889 CB 1.273 10 residues pruned to eliminate duplicates Z: 12 11.359 1.789 0.524 0.878 1.000 0.818 CB 0.912 12 residues pruned to eliminate duplicates Z: 13 9.974 1.856 0.546 0.695 0.750 0.500 CB 1.120 13 residues pruned to eliminate duplicates Z: 12 9.360 1.812 0.453 0.701 0.909 0.727 CB 0.981 12 residues pruned to eliminate duplicates Z: 18 7.426 1.786 0.280 0.559 0.824 0.353 CB 0.903 18 residues pruned to eliminate duplicates Z: 12 8.650 1.804 0.438 0.718 0.818 0.636 CB 1.009 12 residues pruned to eliminate duplicates Z: 7 3.870 1.590 0.224 0.274 0.833 0.333 N 1.258 Z: 17 13.874 1.867 0.624 0.655 0.812 0.562 CB 1.218 19 residues pruned to eliminate duplicates Z: 15 17.579 1.885 0.626 0.716 1.000 0.714 CB 1.261 15 residues pruned to eliminate duplicates Z: 19 15.793 1.818 0.737 0.570 0.833 0.389 CB 1.322 20 residues pruned to eliminate duplicates Z: 14 19.078 1.829 0.822 0.793 1.000 0.769 CB 1.228 13 residues pruned to eliminate duplicates Z: 13 18.304 1.926 0.984 0.776 0.917 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 11 15.934 1.835 0.575 0.722 1.000 0.700 CB 1.427 11 residues pruned to eliminate duplicates Z: 10 20.103 2.103 0.828 0.728 1.000 0.667 CB 1.420 10 residues pruned to eliminate duplicates Z: 15 11.709 2.003 0.460 0.463 0.857 0.500 CB 1.296 15 residues pruned to eliminate duplicates Z: 21 12.976 1.817 0.519 0.492 0.850 0.600 CB 1.247 21 residues pruned to eliminate duplicates Z: 17 14.671 1.869 0.534 0.626 0.812 0.688 CB 1.399 17 residues pruned to eliminate duplicates Z: 17 17.200 1.880 0.671 0.644 0.875 0.562 CB 1.367 17 residues pruned to eliminate duplicates Z: 12 17.697 1.934 0.838 0.783 1.000 0.545 CB 1.170 12 residues pruned to eliminate duplicates Z: 18 12.774 1.938 0.739 0.658 0.765 0.529 CB 1.038 18 residues pruned to eliminate duplicates Z: 11 10.410 1.962 0.862 0.695 0.700 0.300 CB 1.077 11 residues pruned to eliminate duplicates Z: 10 16.819 1.973 0.810 0.831 0.889 0.556 N 1.326 11 residues pruned to eliminate duplicates Z: 10 15.609 1.936 0.615 0.879 1.000 0.778 N 1.206 10 residues pruned to eliminate duplicates Z: 10 18.853 1.997 0.787 0.851 1.000 0.778 N 1.304 10 residues pruned to eliminate duplicates Z: 11 18.381 1.933 0.645 0.892 0.900 0.900 CB 1.459 9 residues pruned to eliminate duplicates Z: 9 17.351 1.962 0.724 0.781 0.875 0.750 N 1.618 9 residues pruned to eliminate duplicates Z: 8 18.121 1.990 0.859 0.806 1.000 0.429 N 1.417 10 residues pruned to eliminate duplicates Z: 11 18.759 1.964 0.678 0.862 0.900 0.600 N 1.469 11 residues pruned to eliminate duplicates Z: 15 17.730 1.704 0.708 0.864 0.929 0.857 CB 1.286 10 residues pruned to eliminate duplicates Z: 11 16.445 1.967 0.480 0.783 0.900 0.600 CB 1.546 11 residues pruned to eliminate duplicates Z: 8 6.365 1.718 0.165 0.417 1.000 0.286 CB 1.311 9 residues pruned to eliminate duplicates Z: 6 3.732 1.518 0.130 0.363 1.000 0.200 N 1.127 5 residues pruned to eliminate duplicates 6 1.868 1.208 0.237 0.426 1.000 0.600 N 0.604 ? Z: 7 3.672 1.336 0.781 0.551 0.833 0.500 CB 0.720 10 residues pruned to eliminate duplicates Z: 16 16.014 1.801 0.582 0.756 1.000 0.733 CB 1.155 13 residues pruned to eliminate duplicates Z: 14 17.007 1.798 0.553 0.889 1.000 0.923 CB 1.216 14 residues pruned to eliminate duplicates Z: 22 14.183 1.793 0.382 0.618 0.952 0.667 CB 1.173 33 residues pruned to eliminate duplicates Z: 13 17.509 1.870 0.628 0.911 1.000 0.917 CB 1.177 13 residues pruned to eliminate duplicates Z: 11 15.679 1.961 0.547 0.747 0.900 0.400 CB 1.456 11 residues pruned to eliminate duplicates Z: 20 13.487 1.740 0.579 0.559 0.895 0.474 CB 1.188 20 residues pruned to eliminate duplicates Z: 13 13.468 1.846 0.751 0.669 0.833 0.583 CB 1.235 13 residues pruned to eliminate duplicates Z: 12 17.831 1.943 0.607 0.707 1.000 0.636 CB 1.427 13 residues pruned to eliminate duplicates Z: 12 18.158 1.896 0.710 0.899 1.000 0.727 CB 1.207 12 residues pruned to eliminate duplicates Z: 11 18.833 2.050 0.498 0.809 1.000 0.800 CB 1.482 11 residues pruned to eliminate duplicates Z: 21 14.370 1.812 0.412 0.625 0.900 0.500 CB 1.240 21 residues pruned to eliminate duplicates Z: 7 6.966 1.582 0.807 0.822 0.833 0.500 CB 0.903 10 residues pruned to eliminate duplicates Z: 13 7.288 1.847 0.175 0.517 0.833 0.583 CB 1.144 17 residues pruned to eliminate duplicates Z: 7 7.350 1.493 0.538 0.817 1.000 0.667 CB 0.992 6 residues pruned to eliminate duplicates Z: 6 4.548 1.817 0.056 0.408 1.000 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 14 9.428 1.902 0.110 0.593 1.000 0.538 CB 1.134 15 residues pruned to eliminate duplicates 6 1.760 1.285 -0.017 0.368 1.000 0.600 CB 0.718 ? Z: 6 3.200 1.468 0.173 0.424 0.800 0.600 O 1.125 6 residues pruned to eliminate duplicates Z: 13 9.385 1.872 0.193 0.506 0.917 0.500 CB 1.316 13 residues pruned to eliminate duplicates Z: 11 12.168 1.793 0.715 0.396 0.900 0.300 O 1.552 10 residues pruned to eliminate duplicates Z: 9 9.183 1.910 0.837 0.827 0.875 0.625 CB 0.797 9 residues pruned to eliminate duplicates Z: 17 7.430 1.689 0.726 0.521 0.750 0.500 CB 0.832 17 residues pruned to eliminate duplicates Z: 9 6.784 1.762 0.530 0.770 0.750 0.750 CB 0.935 9 residues pruned to eliminate duplicates Z: 9 7.319 1.889 0.588 0.665 0.750 0.750 CB 0.987 9 residues pruned to eliminate duplicates Z: 12 7.782 1.809 0.603 0.710 0.909 0.545 CB 0.736 12 residues pruned to eliminate duplicates Z: 8 11.567 1.944 0.675 0.835 1.000 0.857 CB 1.005 8 residues pruned to eliminate duplicates Z: 9 9.727 1.928 0.603 0.779 1.000 0.375 CB 0.869 9 residues pruned to eliminate duplicates Z: 9 10.916 1.965 0.652 0.694 0.875 0.750 CB 1.137 9 residues pruned to eliminate duplicates Z: 14 10.725 1.795 0.538 0.675 0.923 0.538 CB 0.993 14 residues pruned to eliminate duplicates Z: 16 6.643 1.804 0.329 0.509 0.667 0.533 CB 1.064 16 residues pruned to eliminate duplicates Z: 12 9.261 1.865 0.513 0.626 0.818 0.727 CB 1.074 12 residues pruned to eliminate duplicates Z: 6 2.341 1.759 0.732 0.105 0.400 0.400 CB 1.421 Z: 6 2.765 1.722 0.515 0.399 0.800 0.400 CB 0.659 14 residues pruned to eliminate duplicates Z: 10 8.758 1.931 0.072 0.580 0.889 0.667 CB 1.469 10 residues pruned to eliminate duplicates Z: 15 15.490 1.870 0.544 0.709 0.857 0.643 CB 1.383 14 residues pruned to eliminate duplicates Z: 12 10.544 1.823 0.535 0.814 0.909 0.818 CB 0.951 12 residues pruned to eliminate duplicates Z: 15 11.333 1.802 0.388 0.586 0.857 0.500 N 1.302 15 residues pruned to eliminate duplicates Z: 14 12.416 1.851 0.405 0.560 0.846 0.769 N 1.476 14 residues pruned to eliminate duplicates Z: 7 11.444 1.788 0.941 0.700 1.000 0.667 CB 1.122 7 residues pruned to eliminate duplicates Z: 7 11.319 1.892 0.738 0.818 1.000 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 10 12.875 1.774 0.440 0.855 0.889 0.556 N 1.395 10 residues pruned to eliminate duplicates Z: 8 10.050 1.655 0.425 0.738 1.000 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 13 4.897 1.652 0.346 0.348 0.667 0.167 CB 1.124 24 residues pruned to eliminate duplicates Z: 11 6.286 1.757 0.428 0.646 0.700 0.500 CB 0.987 11 residues pruned to eliminate duplicates Z: 17 9.170 1.648 0.509 0.379 0.875 0.188 CB 1.199 18 residues pruned to eliminate duplicates Z: 6 4.090 1.745 0.169 0.336 0.800 0.200 CB 1.341 6 residues pruned to eliminate duplicates Z: 10 3.857 1.899 -0.121 0.389 0.778 0.333 CB 1.113 Z: 9 7.066 1.351 0.631 0.569 1.000 0.625 N 1.061 10 residues pruned to eliminate duplicates Z: 6 6.821 1.848 0.304 0.467 1.000 0.600 O 1.308 16 residues pruned to eliminate duplicates Z: 6 3.413 1.413 0.627 0.438 0.800 0.400 CB 0.885 Z: 7 5.276 1.662 0.775 0.395 0.667 0.500 CB 1.224 Z: 13 18.114 1.954 0.517 0.791 0.917 0.667 CB 1.490 25 residues pruned to eliminate duplicates Z: 14 18.470 1.966 0.549 0.841 0.846 0.615 CB 1.483 14 residues pruned to eliminate duplicates Z: 28 14.358 1.815 0.365 0.578 0.815 0.444 CB 1.271 28 residues pruned to eliminate duplicates Z: 10 7.357 1.920 1.006 0.506 0.556 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 17 17.703 2.060 0.463 0.686 0.875 0.625 CB 1.416 17 residues pruned to eliminate duplicates Z: 20 17.328 2.038 0.406 0.579 0.895 0.579 CB 1.436 20 residues pruned to eliminate duplicates Z: 18 18.582 1.997 0.501 0.655 0.882 0.647 CB 1.476 18 residues pruned to eliminate duplicates Z: 14 19.336 2.040 0.647 0.725 0.846 0.769 N 1.540 14 residues pruned to eliminate duplicates Z: 20 16.680 1.908 0.489 0.591 0.842 0.579 N 1.466 20 residues pruned to eliminate duplicates Z: 13 19.272 2.139 0.525 0.779 0.833 0.583 CB 1.601 13 residues pruned to eliminate duplicates Z: 20 17.816 2.017 0.509 0.619 0.842 0.684 CB 1.425 20 residues pruned to eliminate duplicates Z: 21 18.468 1.925 0.648 0.606 0.850 0.750 CB 1.384 21 residues pruned to eliminate duplicates Z: 21 13.929 1.925 0.211 0.586 0.900 0.600 CB 1.367 21 residues pruned to eliminate duplicates Z: 18 22.987 1.997 0.704 0.727 0.882 0.588 N 1.514 18 residues pruned to eliminate duplicates Z: 16 18.714 2.075 0.710 0.677 0.800 0.467 CB 1.446 16 residues pruned to eliminate duplicates Z: 20 14.815 2.015 0.451 0.573 0.895 0.421 CB 1.211 20 residues pruned to eliminate duplicates Z: 21 17.605 1.997 0.687 0.616 0.850 0.500 CB 1.231 18 residues pruned to eliminate duplicates Z: 6 2.647 1.422 0.434 0.390 0.800 0.400 CB 0.815 6 residues pruned to eliminate duplicates Z: 12 11.566 1.984 0.284 0.704 0.818 0.545 CB 1.390 12 residues pruned to eliminate duplicates Z: 11 13.632 2.058 0.155 0.787 1.000 0.400 CB 1.410 17 residues pruned to eliminate duplicates Z: 10 17.103 2.148 0.367 0.853 1.000 0.667 CB 1.435 10 residues pruned to eliminate duplicates Z: 10 15.899 2.123 0.414 0.745 0.889 0.667 CB 1.594 12 residues pruned to eliminate duplicates Z: 12 19.415 2.013 0.573 0.875 0.909 0.636 CB 1.479 9 residues pruned to eliminate duplicates Z: 9 11.508 2.004 0.654 0.674 0.625 0.500 O 1.672 9 residues pruned to eliminate duplicates Z: 11 16.592 1.980 0.627 0.761 0.900 0.700 CB 1.435 11 residues pruned to eliminate duplicates Z: 14 14.143 1.943 0.522 0.673 0.923 0.538 CB 1.225 14 residues pruned to eliminate duplicates Z: 16 10.763 1.855 0.574 0.625 0.800 0.400 CB 1.058 16 residues pruned to eliminate duplicates Z: 13 13.326 1.991 0.521 0.671 0.833 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 13 15.868 1.986 0.586 0.840 0.833 0.667 CB 1.302 13 residues pruned to eliminate duplicates Z: 13 15.866 1.944 0.496 0.827 0.917 0.750 CB 1.295 13 residues pruned to eliminate duplicates Z: 12 9.483 1.910 0.484 0.756 0.818 0.636 CB 0.981 12 residues pruned to eliminate duplicates Z: 9 11.344 1.953 0.390 0.646 0.875 0.625 CB 1.474 9 residues pruned to eliminate duplicates Z: 14 10.119 1.960 0.280 0.470 0.769 0.462 CB 1.499 14 residues pruned to eliminate duplicates Z: 12 13.633 1.910 0.452 0.615 0.909 0.727 N 1.463 12 residues pruned to eliminate duplicates Z: 11 14.252 2.081 0.316 0.596 0.900 0.600 CB 1.668 11 residues pruned to eliminate duplicates Z: 16 12.188 1.829 0.453 0.457 0.867 0.400 CB 1.428 14 residues pruned to eliminate duplicates Z: 13 25.349 1.964 0.532 0.887 1.000 0.833 N 1.754 13 residues pruned to eliminate duplicates Z: 13 22.503 1.923 0.538 0.904 1.000 0.833 N 1.564 13 residues pruned to eliminate duplicates Z: 16 17.782 1.902 0.459 0.649 0.933 0.667 CB 1.543 16 residues pruned to eliminate duplicates Z: 13 24.267 1.937 0.477 0.918 1.000 1.000 N 1.727 13 residues pruned to eliminate duplicates Z: 13 22.482 1.873 0.741 0.846 1.000 0.833 N 1.478 15 residues pruned to eliminate duplicates Z: 6 2.969 1.803 -0.199 0.399 0.800 0.000 CB 1.278 6 residues pruned to eliminate duplicates Z: 13 10.467 1.900 0.524 0.306 0.917 0.417 CB 1.413 13 residues pruned to eliminate duplicates Z: 6 2.494 1.165 0.583 0.380 0.800 0.800 CB 0.859 512 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 7 D: 7 E: 7 F: 6 G: 6 H: 6 I: 15 J: 13 K: 6 L: 8 M: 7 N: 6 O: 6 P: 7 Q: 7 R: 6 S: 23 T: 15 U: 6 V: 7 W: 22 X: 15 Y: 20 Z: 25 Z: 24 Z: 17 Z: 6 Z: 10 Z: 18 Z: 15 Z: 20 Z: 15 Z: 13 Z: 27 Z: 21 Z: 12 Z: 13 Z: 16 Z: 11 CC for partial structure against native data = 18.61 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.477, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.625, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.627, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4146 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 956 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 22.147 2.001 0.483 0.876 1.000 0.900 O 1.715 B: 12 21.555 1.934 0.490 0.897 1.000 0.727 CB 1.615 11 residues pruned to eliminate duplicates C: 13 23.206 1.965 0.995 0.798 1.000 0.667 CB 1.317 D: 12 18.104 1.923 0.537 0.863 1.000 0.909 CB 1.354 11 residues pruned to eliminate duplicates E: 8 16.715 2.050 0.578 0.853 1.000 0.857 CB 1.443 F: 10 10.760 2.034 0.696 0.887 0.889 0.778 CB 0.843 G: 6 19.911 2.298 0.584 0.870 1.000 0.800 O 1.785 H: 13 14.858 1.940 0.207 0.849 0.833 0.833 CB 1.629 I: 13 15.344 1.903 0.507 0.718 0.917 0.417 CB 1.383 13 residues pruned to eliminate duplicates J: 13 19.250 1.905 0.787 0.797 0.917 0.750 CB 1.373 13 residues pruned to eliminate duplicates K: 11 14.171 1.840 0.663 0.711 1.000 0.800 CB 1.209 L: 17 15.216 1.635 0.484 0.804 0.938 0.750 CB 1.282 M: 10 7.733 1.849 0.153 0.906 1.000 0.889 CB 0.860 N: 7 16.142 2.096 0.542 0.820 1.000 0.667 O 1.545 6 residues pruned to eliminate duplicates O: 11 6.241 1.762 0.327 0.474 0.700 0.400 CB 1.239 6 1.822 2.054 -0.297 0.445 0.800 0.600 CB 0.746 ? P: 10 10.334 1.880 0.011 0.874 1.000 0.889 CB 1.319 10 residues pruned to eliminate duplicates Q: 12 18.581 1.978 0.414 0.892 0.909 0.818 O 1.584 12 residues pruned to eliminate duplicates R: 11 6.246 2.013 0.145 0.399 0.800 0.500 CB 1.191 S: 12 16.906 1.917 0.592 0.775 0.909 0.545 CB 1.440 T: 10 9.484 1.848 0.431 0.894 1.000 0.889 CB 0.858 8 residues pruned to eliminate duplicates U: 11 7.268 1.986 0.200 0.411 0.800 0.500 CB 1.323 V: 12 17.653 1.903 0.478 0.864 0.909 0.818 CB 1.525 12 residues pruned to eliminate duplicates W: 14 8.948 1.904 0.238 0.465 0.923 0.615 CB 1.183 X: 7 5.665 1.666 0.829 0.727 0.667 0.500 O 0.928 Y: 13 17.127 1.920 0.653 0.837 0.917 0.833 CB 1.271 17 residues pruned to eliminate duplicates Z: 12 14.991 1.859 0.508 0.856 0.909 0.636 N 1.308 12 residues pruned to eliminate duplicates Z: 9 10.394 1.931 0.908 0.835 0.875 0.750 CB 0.854 Z: 14 6.676 1.817 -0.060 0.430 0.846 0.538 CB 1.379 14 residues pruned to eliminate duplicates Z: 7 5.446 1.982 -0.078 0.677 1.000 0.667 CB 1.034 Z: 7 15.190 2.043 0.725 0.700 0.833 0.500 CB 1.760 Z: 6 5.409 1.931 0.592 0.727 0.600 0.600 CB 1.069 Z: 7 4.890 1.913 -0.007 0.736 1.000 0.833 CB 0.850 7 residues pruned to eliminate duplicates Z: 12 8.745 1.886 0.290 0.533 0.909 0.636 CB 1.153 Z: 13 11.524 1.835 0.562 0.755 0.917 0.500 CB 1.009 Z: 7 7.716 1.938 0.262 0.743 1.000 0.500 CB 1.036 7 residues pruned to eliminate duplicates Z: 7 6.039 1.981 0.139 0.650 0.833 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 13 16.891 1.980 0.725 0.796 0.750 0.667 CB 1.470 Z: 13 19.352 1.945 0.566 0.801 0.917 0.583 N 1.538 13 residues pruned to eliminate duplicates Z: 13 19.323 1.866 0.533 0.817 1.000 0.833 O 1.480 13 residues pruned to eliminate duplicates Z: 13 13.541 1.883 0.919 0.682 0.750 0.583 CB 1.220 12 residues pruned to eliminate duplicates Z: 13 14.495 2.093 0.426 0.843 0.833 0.750 CB 1.253 5 residues pruned to eliminate duplicates Z: 7 7.441 1.899 0.190 0.631 1.000 0.667 N 1.189 7 residues pruned to eliminate duplicates Z: 13 21.085 1.956 0.504 0.884 1.000 0.833 CB 1.496 13 residues pruned to eliminate duplicates Z: 16 19.085 1.964 0.537 0.866 0.867 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 6 7.192 1.899 0.126 0.692 1.000 0.600 CB 1.261 Z: 9 6.795 1.905 0.259 0.580 1.000 0.500 CB 0.927 9 residues pruned to eliminate duplicates Z: 15 16.025 1.906 0.557 0.806 0.857 0.571 CB 1.289 14 residues pruned to eliminate duplicates Z: 9 2.476 1.253 0.578 0.296 0.625 0.375 N 0.890 Z: 12 11.453 1.932 0.252 0.891 1.000 1.000 CB 1.026 Z: 13 19.824 1.912 0.448 0.802 1.000 0.917 CB 1.587 13 residues pruned to eliminate duplicates Z: 6 3.098 1.820 0.225 0.515 0.800 0.600 CB 0.766 Z: 15 8.035 1.794 0.123 0.398 0.929 0.357 CB 1.278 Z: 10 14.811 2.086 0.462 0.751 0.889 0.556 CB 1.455 7 residues pruned to eliminate duplicates Z: 14 13.852 1.987 0.372 0.567 0.923 0.692 CB 1.431 Z: 12 15.626 1.925 0.533 0.725 0.818 0.455 O 1.594 12 residues pruned to eliminate duplicates Z: 8 3.183 1.617 0.545 0.204 0.571 0.571 CB 1.197 Z: 6 2.976 1.834 -0.055 0.288 0.800 0.800 CB 1.217 Z: 12 15.190 1.928 0.613 0.896 0.909 0.818 CB 1.160 12 residues pruned to eliminate duplicates Z: 9 11.537 1.911 0.401 0.838 1.000 0.625 CB 1.138 9 residues pruned to eliminate duplicates Z: 10 9.888 2.011 0.484 0.478 0.889 0.556 CB 1.270 11 residues pruned to eliminate duplicates Z: 8 6.142 1.559 0.431 0.810 0.857 0.857 CB 0.926 Z: 8 6.703 1.684 0.674 0.369 0.714 0.429 CB 1.447 Z: 7 11.705 1.846 0.703 0.749 0.833 0.833 CA 1.460 Z: 14 17.613 1.920 0.811 0.799 0.923 0.462 CB 1.172 14 residues pruned to eliminate duplicates Z: 11 4.536 1.739 0.627 0.351 0.800 0.400 CB 0.744 10 residues pruned to eliminate duplicates Z: 7 3.217 1.649 -0.074 0.443 0.833 0.500 CB 1.095 Z: 12 16.664 2.024 0.620 0.863 1.000 0.727 CB 1.124 12 residues pruned to eliminate duplicates 6 1.656 1.263 0.740 0.708 0.800 0.400 CB 0.349 ? Z: 10 7.576 1.888 0.070 0.808 1.000 0.778 CB 0.956 Z: 16 22.762 1.996 0.557 0.859 0.933 0.800 CB 1.491 15 residues pruned to eliminate duplicates Z: 10 8.338 1.815 0.236 0.878 1.000 1.000 CB 0.899 10 residues pruned to eliminate duplicates Z: 14 7.357 1.349 0.885 0.674 0.846 0.538 CB 0.808 Z: 7 5.507 2.056 -0.139 0.712 0.833 0.833 CB 1.256 Z: 16 8.383 1.813 0.226 0.357 0.800 0.267 CB 1.420 Z: 13 20.454 1.888 0.516 0.844 1.000 0.583 CB 1.534 13 residues pruned to eliminate duplicates Z: 7 7.806 1.723 0.615 0.862 1.000 0.833 O 0.841 Z: 15 5.458 1.661 0.225 0.446 0.857 0.643 CB 0.884 15 residues pruned to eliminate duplicates Z: 16 15.876 1.972 0.536 0.825 0.800 0.667 CB 1.276 16 residues pruned to eliminate duplicates Z: 15 21.100 2.043 0.569 0.835 0.857 0.643 CB 1.537 15 residues pruned to eliminate duplicates Z: 15 9.229 1.720 0.511 0.819 0.857 0.786 CB 0.840 15 residues pruned to eliminate duplicates Z: 6 5.058 1.708 0.407 0.524 0.800 0.800 CB 1.149 Z: 18 17.685 1.895 0.632 0.776 0.824 0.765 CB 1.320 18 residues pruned to eliminate duplicates Z: 8 15.519 2.038 0.386 0.769 1.000 0.857 CB 1.637 8 residues pruned to eliminate duplicates Z: 11 5.433 1.930 -0.105 0.448 0.700 0.500 O 1.499 11 residues pruned to eliminate duplicates Z: 15 7.191 1.744 0.299 0.725 0.857 0.500 CB 0.808 13 residues pruned to eliminate duplicates Z: 13 23.974 1.935 0.597 0.855 1.000 0.833 N 1.653 13 residues pruned to eliminate duplicates Z: 12 5.395 1.932 0.063 0.426 0.727 0.364 CB 1.176 12 residues pruned to eliminate duplicates Z: 12 6.082 1.603 0.608 0.225 0.727 0.455 CB 1.350 Z: 15 8.939 1.882 0.228 0.351 0.786 0.571 O 1.546 12 residues pruned to eliminate duplicates Z: 8 8.803 1.926 0.323 0.678 0.857 0.714 CB 1.293 Z: 11 3.487 1.552 0.045 0.464 0.900 0.400 CB 0.783 Z: 12 8.442 1.755 0.147 0.737 0.909 0.727 CB 1.125 12 residues pruned to eliminate duplicates Z: 11 5.185 1.911 0.050 0.510 0.700 0.600 CB 1.156 7 residues pruned to eliminate duplicates Z: 11 12.179 1.877 0.458 0.848 1.000 0.800 CB 1.044 11 residues pruned to eliminate duplicates Z: 11 7.719 2.004 0.088 0.812 1.000 0.700 CB 0.853 12 residues pruned to eliminate duplicates Z: 8 5.797 1.645 0.364 0.595 0.714 0.571 CB 1.249 Z: 6 5.950 1.825 0.508 0.338 0.800 0.400 CB 1.443 5 residues pruned to eliminate duplicates Z: 14 14.472 1.671 0.378 0.862 0.923 0.846 O 1.386 13 residues pruned to eliminate duplicates Z: 6 5.559 1.730 0.419 0.649 1.000 0.600 CB 0.881 Z: 12 15.469 1.878 0.347 0.925 1.000 1.000 CB 1.293 12 residues pruned to eliminate duplicates Z: 6 7.197 2.005 0.207 0.826 1.000 0.800 CB 1.003 Z: 7 6.428 1.992 0.608 0.366 0.833 0.833 CB 1.136 Z: 13 8.547 1.956 0.067 0.418 0.833 0.333 N 1.546 8 residues pruned to eliminate duplicates Z: 15 17.508 2.033 0.494 0.847 0.929 0.571 CB 1.232 15 residues pruned to eliminate duplicates Z: 8 2.711 1.651 0.347 0.300 0.571 0.429 CB 1.007 Z: 9 4.455 1.457 0.345 0.718 0.875 0.875 CB 0.754 Z: 8 3.161 1.599 0.463 0.134 0.714 0.429 N 1.128 Z: 10 3.595 1.598 0.431 0.348 0.667 0.333 CB 0.927 Z: 9 6.757 1.629 0.491 0.739 0.750 0.250 CB 1.059 9 residues pruned to eliminate duplicates Z: 11 8.959 1.959 0.153 0.645 1.000 0.800 CB 1.095 14 residues pruned to eliminate duplicates Z: 13 5.238 1.883 0.183 0.426 0.667 0.417 CB 1.099 Z: 9 4.201 1.554 0.275 0.405 0.750 0.625 CB 1.105 6 residues pruned to eliminate duplicates Z: 8 3.250 1.587 0.040 0.365 0.857 0.429 CB 1.004 Z: 7 2.607 1.595 0.582 0.083 0.667 0.167 CB 1.085 Z: 6 4.369 1.445 0.805 0.494 0.800 0.800 CB 0.942 6 residues pruned to eliminate duplicates Z: 14 9.195 1.933 0.364 0.454 0.846 0.692 CB 1.198 14 residues pruned to eliminate duplicates Z: 15 13.727 1.976 0.495 0.800 0.857 0.714 CB 1.115 15 residues pruned to eliminate duplicates Z: 7 4.971 1.806 -0.035 0.627 1.000 0.667 CB 1.033 Z: 8 9.186 1.781 0.541 0.704 0.857 0.571 CB 1.226 Z: 6 3.653 1.404 0.300 0.820 0.800 0.800 CB 0.847 6 residues pruned to eliminate duplicates Z: 6 3.780 1.523 0.590 0.557 0.600 0.600 CB 1.101 Z: 10 13.046 1.886 0.611 0.827 0.778 0.333 CB 1.387 10 residues pruned to eliminate duplicates Z: 8 8.067 2.071 0.110 0.723 0.857 0.714 CB 1.266 7 residues pruned to eliminate duplicates Z: 10 12.890 1.841 0.714 0.674 0.889 0.667 CB 1.304 10 residues pruned to eliminate duplicates Z: 14 12.616 1.896 0.136 0.846 1.000 0.769 CB 1.207 12 residues pruned to eliminate duplicates Z: 13 16.782 1.928 0.315 0.835 0.917 0.667 O 1.561 13 residues pruned to eliminate duplicates Z: 7 10.380 1.708 0.720 0.483 1.000 0.667 CB 1.468 6 residues pruned to eliminate duplicates Z: 9 7.971 2.021 0.162 0.561 1.000 0.375 CB 1.130 9 residues pruned to eliminate duplicates Z: 7 2.675 1.617 0.166 0.326 0.667 0.333 N 1.052 3 residues pruned to eliminate duplicates Z: 17 8.600 1.831 0.209 0.484 0.875 0.500 CB 1.127 8 residues pruned to eliminate duplicates Z: 10 10.369 2.014 0.890 0.896 1.000 1.000 CB 0.651 10 residues pruned to eliminate duplicates Z: 13 14.466 1.795 0.253 0.845 1.000 0.583 O 1.381 13 residues pruned to eliminate duplicates Z: 7 4.690 1.508 0.513 0.614 0.667 0.500 N 1.130 Z: 17 16.455 1.964 0.601 0.842 0.875 0.562 CB 1.114 17 residues pruned to eliminate duplicates Z: 8 7.124 1.777 0.361 0.579 0.857 0.286 CB 1.204 Z: 6 7.268 1.866 0.534 0.519 0.800 0.600 CB 1.393 Z: 16 5.703 1.599 0.323 0.300 0.800 0.333 CB 1.088 6 residues pruned to eliminate duplicates Z: 9 7.023 1.849 0.200 0.463 0.875 0.375 CB 1.328 Z: 13 16.864 1.808 0.665 0.772 0.917 0.583 CB 1.386 13 residues pruned to eliminate duplicates Z: 6 4.812 1.697 0.612 0.845 0.800 0.800 CB 0.731 6 residues pruned to eliminate duplicates Z: 17 20.728 1.923 0.492 0.805 0.938 0.875 CB 1.476 17 residues pruned to eliminate duplicates Z: 10 5.137 1.743 0.252 0.324 0.667 0.444 CB 1.429 Z: 8 2.908 1.497 0.059 0.336 0.714 0.429 CB 1.161 Z: 14 5.655 1.723 0.693 0.188 0.692 0.308 N 1.129 Z: 14 7.113 1.835 0.114 0.461 0.769 0.462 CB 1.305 12 residues pruned to eliminate duplicates Z: 12 22.520 2.012 0.400 0.880 1.000 0.818 O 1.747 12 residues pruned to eliminate duplicates Z: 10 10.878 1.875 0.470 0.813 0.889 0.778 CB 1.127 10 residues pruned to eliminate duplicates Z: 8 5.372 1.462 0.346 0.639 0.857 0.429 CB 1.057 Z: 14 17.186 2.064 0.676 0.822 0.846 0.538 CB 1.232 14 residues pruned to eliminate duplicates Z: 10 17.447 1.976 0.527 0.659 1.000 0.889 O 1.663 9 residues pruned to eliminate duplicates Z: 12 9.541 1.746 0.452 0.827 1.000 0.545 CB 0.855 12 residues pruned to eliminate duplicates Z: 8 7.373 2.017 0.172 0.470 0.857 0.571 N 1.419 3 residues pruned to eliminate duplicates Z: 12 7.836 1.999 0.189 0.335 0.909 0.727 CB 1.310 24 residues pruned to eliminate duplicates Z: 11 6.552 1.718 0.553 0.784 0.900 0.700 CB 0.672 Z: 6 3.854 1.851 0.535 0.292 0.600 0.400 CB 1.278 Z: 12 7.938 1.983 0.159 0.425 0.818 0.455 CB 1.376 12 residues pruned to eliminate duplicates Z: 6 5.615 1.585 0.500 0.555 1.000 0.400 CB 1.002 6 residues pruned to eliminate duplicates Z: 7 4.397 1.740 -0.186 0.633 1.000 0.500 CB 1.118 Z: 6 3.743 1.686 0.212 0.456 0.800 0.400 N 1.071 Z: 17 13.917 1.720 0.373 0.565 0.938 0.438 N 1.475 9 residues pruned to eliminate duplicates Z: 7 5.851 1.524 0.044 0.786 1.000 0.333 CB 1.168 Z: 7 3.500 1.570 0.151 0.431 0.833 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 10 14.432 1.896 0.694 0.834 0.889 0.778 N 1.263 10 residues pruned to eliminate duplicates Z: 7 2.387 1.590 0.572 0.395 0.500 0.500 CB 0.871 Z: 6 2.285 1.624 0.119 0.251 0.600 0.400 O 1.249 Z: 10 6.718 1.835 0.160 0.863 1.000 1.000 CB 0.771 10 residues pruned to eliminate duplicates Z: 17 15.090 1.932 0.438 0.758 0.875 0.750 CB 1.233 16 residues pruned to eliminate duplicates Z: 6 3.003 1.514 0.105 0.671 1.000 0.800 N 0.686 6 1.782 1.468 0.596 0.280 0.800 0.600 N 0.545 ? Z: 7 5.928 1.807 0.589 0.625 0.833 0.667 CB 0.898 Z: 17 14.287 1.866 0.656 0.575 0.812 0.375 CB 1.324 13 residues pruned to eliminate duplicates Z: 13 13.995 1.988 0.261 0.808 0.917 0.833 CB 1.344 11 residues pruned to eliminate duplicates Z: 8 4.934 1.520 0.520 0.885 1.000 0.857 CB 0.583 17 residues pruned to eliminate duplicates Z: 6 5.050 1.808 0.287 0.760 0.800 0.600 CB 0.963 Z: 11 11.772 1.905 0.346 0.832 1.000 0.700 CB 1.090 11 residues pruned to eliminate duplicates Z: 6 2.333 1.634 0.304 0.442 0.800 0.600 CB 0.650 Z: 17 17.634 1.926 0.417 0.853 0.875 0.688 CB 1.364 15 residues pruned to eliminate duplicates Z: 10 4.282 1.508 0.312 0.334 0.889 0.333 N 0.973 Z: 10 3.955 1.572 0.282 0.188 0.889 0.556 CB 1.069 Z: 12 19.394 2.012 0.466 0.890 0.909 0.818 CB 1.569 12 residues pruned to eliminate duplicates Z: 6 3.042 1.283 0.714 0.335 0.800 0.600 CB 0.926 Z: 15 9.268 1.908 0.248 0.529 0.929 0.429 CB 1.088 15 residues pruned to eliminate duplicates Z: 8 4.411 1.430 0.292 0.558 1.000 0.429 CB 0.853 Z: 9 10.216 1.953 0.401 0.863 1.000 0.875 CB 0.969 9 residues pruned to eliminate duplicates Z: 7 5.815 1.626 0.445 0.562 0.833 0.833 CB 1.142 Z: 6 6.345 1.820 0.367 0.547 0.800 0.400 CB 1.362 Z: 6 2.089 1.229 0.791 0.309 0.600 0.400 O 0.875 Z: 15 8.620 1.745 0.444 0.600 0.857 0.500 CB 0.969 15 residues pruned to eliminate duplicates Z: 9 7.389 1.965 0.084 0.625 0.750 0.500 CB 1.453 9 residues pruned to eliminate duplicates Z: 11 5.839 1.718 0.073 0.816 0.800 0.700 CB 0.951 11 residues pruned to eliminate duplicates Z: 6 4.806 1.759 0.212 0.398 1.000 0.600 CB 1.123 6 residues pruned to eliminate duplicates Z: 7 5.839 1.703 0.770 0.425 0.833 0.333 CB 1.026 7 residues pruned to eliminate duplicates Z: 11 4.564 1.744 -0.015 0.826 0.900 0.800 CB 0.704 11 residues pruned to eliminate duplicates Z: 9 7.248 1.868 0.281 0.463 0.875 0.750 CB 1.270 8 residues pruned to eliminate duplicates Z: 7 6.097 2.004 0.349 0.847 1.000 0.667 CB 0.683 Z: 6 4.375 1.783 0.059 0.617 1.000 0.600 CB 0.928 Z: 8 5.358 1.744 0.493 0.469 0.714 0.571 CB 1.124 8 residues pruned to eliminate duplicates Z: 10 8.790 1.621 0.523 0.834 0.889 0.556 O 1.001 Z: 9 8.986 1.942 0.685 0.620 0.750 0.375 CB 1.156 Z: 7 5.224 1.780 0.559 0.597 0.833 0.500 CB 0.841 Z: 14 9.296 1.914 -0.078 0.569 1.000 0.615 CB 1.366 15 residues pruned to eliminate duplicates Z: 15 13.149 1.752 0.333 0.869 0.929 0.786 CB 1.184 15 residues pruned to eliminate duplicates Z: 7 8.540 1.782 0.514 0.588 1.000 0.667 CB 1.188 5 residues pruned to eliminate duplicates Z: 14 5.801 1.721 0.525 0.260 0.615 0.154 N 1.310 4 residues pruned to eliminate duplicates Z: 9 9.519 1.885 -0.021 0.820 1.000 0.875 CB 1.381 9 residues pruned to eliminate duplicates Z: 6 3.640 1.435 0.157 0.770 1.000 0.800 N 0.772 6 residues pruned to eliminate duplicates Z: 13 17.559 1.956 0.939 0.767 0.833 0.583 CB 1.266 13 residues pruned to eliminate duplicates Z: 13 10.029 1.959 0.072 0.682 1.000 0.500 CB 1.167 15 residues pruned to eliminate duplicates Z: 11 18.853 1.990 0.482 0.860 0.900 0.600 CB 1.652 11 residues pruned to eliminate duplicates Z: 11 11.383 1.637 0.672 0.820 0.900 0.700 O 1.107 10 residues pruned to eliminate duplicates Z: 6 3.544 1.573 0.424 0.409 0.600 0.600 N 1.297 Z: 6 5.969 1.930 0.210 0.523 0.800 0.200 CB 1.396 Z: 9 12.921 1.965 0.586 0.837 0.875 0.750 CB 1.254 9 residues pruned to eliminate duplicates Z: 7 4.478 1.573 0.423 0.338 0.833 0.500 N 1.170 6 1.687 1.291 0.018 0.249 0.800 0.600 C 0.958 ? Z: 8 12.359 1.979 0.272 0.784 1.000 1.000 CB 1.445 9 residues pruned to eliminate duplicates Z: 6 11.340 1.962 0.724 0.632 1.000 1.000 CB 1.324 12 residues pruned to eliminate duplicates Z: 6 5.101 1.547 0.217 0.706 1.000 0.400 O 1.005 Z: 16 10.781 1.710 0.442 0.541 0.867 0.533 N 1.252 15 residues pruned to eliminate duplicates Z: 6 3.769 1.494 1.056 0.470 0.600 0.400 CB 0.943 Z: 8 3.400 1.750 0.625 0.443 0.571 0.571 CB 0.839 Z: 12 7.565 1.803 0.430 0.353 0.727 0.364 CB 1.426 11 residues pruned to eliminate duplicates Z: 10 9.120 1.667 0.511 0.905 1.000 0.889 CB 0.859 8 residues pruned to eliminate duplicates Z: 6 4.590 1.902 0.239 0.627 0.800 0.400 CB 0.967 Z: 10 4.119 1.455 0.306 0.298 0.778 0.111 N 1.165 Z: 9 6.762 1.824 0.335 0.852 1.000 0.875 CB 0.726 Z: 6 2.404 1.305 0.499 0.345 0.800 0.200 O 0.813 Z: 7 2.549 1.454 0.230 0.379 0.667 0.167 CB 0.993 Z: 7 3.311 1.752 0.070 0.247 0.833 0.500 CB 1.158 Z: 10 5.772 1.785 0.514 0.874 0.889 0.778 CB 0.583 Z: 9 6.896 1.544 0.330 0.804 0.875 0.625 O 1.040 11 residues pruned to eliminate duplicates Z: 16 10.444 1.760 0.525 0.425 0.867 0.400 CB 1.253 8 residues pruned to eliminate duplicates Z: 7 5.261 1.681 0.858 0.374 0.667 0.333 CB 1.180 7 residues pruned to eliminate duplicates Z: 11 3.962 1.638 0.028 0.407 0.700 0.500 CB 1.171 Z: 14 8.632 1.758 0.431 0.456 0.769 0.538 N 1.294 14 residues pruned to eliminate duplicates Z: 6 4.157 1.671 0.011 0.505 0.800 0.600 CB 1.368 Z: 18 11.536 1.834 0.377 0.613 0.824 0.529 CB 1.209 25 residues pruned to eliminate duplicates Z: 13 12.219 1.883 0.203 0.840 0.917 0.833 CB 1.267 13 residues pruned to eliminate duplicates Z: 8 4.735 1.647 0.032 0.499 1.000 0.429 CB 1.053 Z: 10 6.222 1.675 0.225 0.420 0.778 0.556 CB 1.413 9 residues pruned to eliminate duplicates Z: 15 17.007 1.897 0.630 0.850 1.000 0.786 CB 1.089 15 residues pruned to eliminate duplicates Z: 9 2.966 1.248 0.509 0.282 0.750 0.625 CB 0.950 7 residues pruned to eliminate duplicates Z: 9 2.920 1.542 0.280 0.256 0.875 0.375 CB 0.791 Z: 6 6.769 2.044 0.200 0.816 1.000 0.800 CB 0.938 4 residues pruned to eliminate duplicates Z: 10 15.173 1.961 0.436 0.911 1.000 0.889 CB 1.273 10 residues pruned to eliminate duplicates Z: 7 2.207 1.493 0.249 0.203 0.667 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 12 19.287 1.886 0.753 0.872 0.909 0.727 N 1.410 12 residues pruned to eliminate duplicates Z: 16 10.979 1.914 0.197 0.610 0.867 0.600 CB 1.285 16 residues pruned to eliminate duplicates Z: 9 6.065 1.829 0.038 0.404 0.875 0.500 CB 1.429 7 residues pruned to eliminate duplicates Z: 11 4.016 1.643 0.620 0.274 0.700 0.500 CB 0.881 4 residues pruned to eliminate duplicates Z: 10 13.134 1.840 0.383 0.883 1.000 0.556 CB 1.244 10 residues pruned to eliminate duplicates Z: 6 4.290 1.363 0.102 0.629 1.000 0.800 CB 1.132 Z: 12 14.027 1.925 0.409 0.747 0.818 0.727 CB 1.528 12 residues pruned to eliminate duplicates Z: 11 4.837 1.691 0.292 0.285 0.700 0.500 CB 1.274 Z: 11 17.429 1.927 0.605 0.876 1.000 0.900 CB 1.295 11 residues pruned to eliminate duplicates Z: 10 14.285 1.648 0.844 0.741 1.000 0.667 N 1.263 9 residues pruned to eliminate duplicates 6 1.970 1.583 0.148 0.315 0.800 0.600 CB 0.743 ? Z: 6 8.827 2.022 0.666 0.707 1.000 1.000 CB 0.971 Z: 10 9.280 1.784 0.546 0.777 0.889 0.556 CB 0.988 10 residues pruned to eliminate duplicates Z: 11 2.562 1.425 0.215 0.159 0.800 0.300 CB 0.888 6 1.866 1.263 0.445 0.284 0.800 0.600 N 0.729 ? Z: 6 6.464 1.649 0.448 0.855 1.000 1.000 CB 0.894 5 residues pruned to eliminate duplicates Z: 13 8.611 1.675 0.376 0.610 0.750 0.500 N 1.296 13 residues pruned to eliminate duplicates Z: 7 5.543 1.927 0.571 0.769 0.833 0.667 CB 0.707 Z: 16 12.077 1.768 0.450 0.795 0.867 0.600 CB 1.084 16 residues pruned to eliminate duplicates Z: 6 2.945 1.403 0.373 0.455 0.800 0.400 CB 0.896 Z: 7 6.990 1.460 1.025 0.631 0.833 0.667 O 1.024 Z: 18 8.673 1.712 0.400 0.475 0.941 0.588 CB 0.957 14 residues pruned to eliminate duplicates Z: 8 3.877 1.468 0.290 0.289 0.857 0.286 CB 1.144 Z: 7 5.343 1.713 0.100 0.676 1.000 0.667 CB 0.984 Z: 9 10.843 1.719 0.507 0.890 1.000 0.875 CB 1.065 9 residues pruned to eliminate duplicates Z: 12 5.097 1.747 0.125 0.356 0.727 0.364 CB 1.256 12 residues pruned to eliminate duplicates Z: 11 6.873 1.816 -0.090 0.649 1.000 0.500 CB 1.145 11 residues pruned to eliminate duplicates Z: 12 16.144 1.947 0.611 0.883 1.000 0.727 CB 1.122 12 residues pruned to eliminate duplicates Z: 9 10.724 1.793 0.494 0.773 1.000 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 8 2.531 1.321 0.309 0.320 0.714 0.429 CB 0.944 Z: 12 12.714 1.882 0.657 0.614 0.909 0.636 CB 1.213 10 residues pruned to eliminate duplicates Z: 7 7.156 1.720 0.590 0.802 0.667 0.167 CB 1.231 7 residues pruned to eliminate duplicates Z: 9 4.897 1.767 0.218 0.297 0.875 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 4.708 1.695 0.590 0.454 0.750 0.500 N 0.863 Z: 13 6.181 1.899 0.178 0.487 0.833 0.417 CB 0.970 11 residues pruned to eliminate duplicates Z: 10 5.435 1.802 0.530 0.267 0.667 0.444 CB 1.285 13 residues pruned to eliminate duplicates Z: 8 6.964 1.943 0.365 0.736 0.714 0.714 CB 1.125 8 residues pruned to eliminate duplicates Z: 11 5.597 1.850 0.447 0.678 0.800 0.400 CB 0.702 11 residues pruned to eliminate duplicates Z: 9 6.275 1.716 0.379 0.356 1.000 0.750 CB 1.095 Z: 9 6.629 1.728 0.379 0.388 1.000 0.625 N 1.108 9 residues pruned to eliminate duplicates Z: 11 3.470 1.594 0.307 0.297 0.600 0.400 CB 1.102 Z: 15 6.401 1.600 0.538 0.306 0.714 0.286 CB 1.207 Z: 9 4.300 1.803 -0.078 0.846 0.875 0.875 CB 0.777 6 residues pruned to eliminate duplicates Z: 6 7.740 1.460 0.507 0.818 1.000 0.800 N 1.194 Z: 7 4.458 1.803 0.469 0.737 0.833 0.500 CB 0.667 Z: 8 2.654 1.655 -0.075 0.281 0.714 0.286 CB 1.174 Z: 16 9.315 1.830 0.211 0.458 0.867 0.533 CB 1.307 16 residues pruned to eliminate duplicates Z: 14 6.971 1.569 0.591 0.455 0.692 0.385 CB 1.171 Z: 7 3.441 1.748 0.185 0.360 0.667 0.500 CB 1.184 Z: 8 9.201 1.849 0.330 0.631 0.857 0.571 N 1.460 Z: 7 10.313 1.928 0.473 0.703 1.000 0.833 CB 1.232 9 residues pruned to eliminate duplicates Z: 6 4.369 1.690 0.049 0.661 1.000 0.400 N 0.950 Z: 7 8.152 1.880 0.511 0.593 0.833 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 8 4.846 1.659 0.193 0.727 0.857 0.714 CB 0.881 5 residues pruned to eliminate duplicates 6 1.880 1.442 0.493 0.458 1.000 0.600 CB 0.408 ? Z: 9 3.840 1.529 0.764 0.341 0.875 0.500 N 0.684 Z: 10 10.532 1.659 0.662 0.712 0.889 0.667 N 1.181 10 residues pruned to eliminate duplicates Z: 15 5.750 1.640 0.367 0.240 0.714 0.571 CB 1.296 15 residues pruned to eliminate duplicates Z: 10 10.607 1.835 0.359 0.557 0.889 0.778 CB 1.509 10 residues pruned to eliminate duplicates Z: 7 11.749 1.890 0.724 0.644 0.833 0.833 O 1.545 7 residues pruned to eliminate duplicates 6 1.895 1.321 0.143 0.291 0.800 0.600 CB 0.887 ? Z: 15 8.644 1.976 0.035 0.493 0.929 0.643 CB 1.225 15 residues pruned to eliminate duplicates 7 1.764 1.434 0.446 0.246 0.500 0.500 N 0.931 ? Z: 8 2.509 1.509 0.292 0.236 0.571 0.286 CB 1.157 Z: 13 4.884 1.770 0.427 0.199 0.833 0.333 CB 0.959 Z: 6 3.520 1.099 0.616 0.697 1.000 0.800 CA 0.741 6 1.959 1.073 0.333 0.738 0.800 0.800 CB 0.619 ? 7 1.144 1.147 0.584 0.242 0.500 0.500 N 0.693 ? Z: 6 8.554 2.018 0.482 0.603 1.000 0.800 CB 1.160 6 residues pruned to eliminate duplicates Z: 8 6.958 1.992 -0.222 0.773 1.000 0.714 CB 1.333 8 residues pruned to eliminate duplicates Z: 6 8.148 1.684 0.267 0.798 1.000 0.800 CB 1.316 6 residues pruned to eliminate duplicates Z: 7 2.340 1.469 0.159 0.557 0.667 0.500 N 0.796 Z: 8 4.382 1.774 0.356 0.514 0.714 0.571 CB 0.950 6 1.486 1.039 0.577 0.427 0.800 0.600 CB 0.547 ? Z: 6 5.033 1.740 0.742 0.423 0.600 0.600 N 1.340 Z: 12 10.203 1.744 0.561 0.510 0.818 0.545 O 1.367 12 residues pruned to eliminate duplicates Z: 8 5.851 1.528 0.446 0.592 0.857 0.714 CB 1.069 Z: 8 3.360 1.499 0.288 0.326 1.000 0.286 CB 0.796 Z: 7 5.617 1.844 0.178 0.388 1.000 0.667 CB 1.189 Z: 6 2.349 1.545 0.547 0.290 0.600 0.600 CB 0.928 Z: 11 8.181 1.766 0.346 0.752 0.800 0.300 CB 1.087 11 residues pruned to eliminate duplicates Z: 6 3.011 1.985 -0.158 0.298 0.800 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 15 16.561 2.026 0.455 0.490 1.000 0.786 CB 1.517 16 residues pruned to eliminate duplicates Z: 6 6.662 1.894 0.269 0.675 1.000 0.800 CB 1.054 6 residues pruned to eliminate duplicates Z: 8 3.138 1.267 0.318 0.412 1.000 0.429 N 0.779 Z: 12 6.724 1.725 0.695 0.683 0.909 0.727 CB 0.645 11 residues pruned to eliminate duplicates Z: 9 5.625 1.616 0.187 0.515 0.875 0.625 CB 1.167 8 residues pruned to eliminate duplicates Z: 8 7.834 1.661 0.580 0.728 0.857 0.571 CB 1.072 Z: 9 3.520 1.368 0.258 0.343 0.750 0.375 N 1.144 Z: 13 8.366 1.811 0.291 0.458 0.917 0.750 CB 1.176 13 residues pruned to eliminate duplicates Z: 7 3.524 1.633 0.214 0.328 0.833 0.667 CB 1.052 Z: 12 16.146 1.950 0.489 0.749 0.909 0.727 CB 1.477 15 residues pruned to eliminate duplicates Z: 14 8.901 1.863 0.442 0.447 0.692 0.538 CB 1.401 12 residues pruned to eliminate duplicates Z: 11 13.596 1.748 0.638 0.835 0.900 0.800 CB 1.250 12 residues pruned to eliminate duplicates Z: 7 2.722 1.492 0.544 0.678 0.667 0.667 CB 0.614 Z: 12 8.685 1.911 0.172 0.498 0.818 0.455 CB 1.431 9 residues pruned to eliminate duplicates Z: 8 2.324 1.810 0.103 0.236 0.571 0.286 CB 1.047 Z: 6 2.754 1.357 0.368 0.349 0.800 0.800 CB 0.977 Z: 6 7.768 1.704 0.396 0.765 1.000 0.600 CB 1.155 6 1.173 1.443 0.157 0.283 0.600 0.400 CB 0.669 ? Z: 7 2.415 1.692 0.358 0.626 0.667 0.500 CB 0.571 Z: 7 3.130 1.286 -0.045 0.577 1.000 0.667 N 0.966 Z: 14 12.229 1.801 0.847 0.614 0.692 0.538 N 1.322 14 residues pruned to eliminate duplicates Z: 9 2.009 1.485 0.348 0.102 0.625 0.125 CB 0.943 Z: 19 13.525 1.704 0.577 0.526 0.889 0.611 CB 1.301 26 residues pruned to eliminate duplicates Z: 7 4.437 1.446 0.087 0.759 1.000 0.833 CB 0.916 6 residues pruned to eliminate duplicates Z: 7 3.882 1.609 0.559 0.328 0.667 0.333 CB 1.144 Z: 8 5.035 1.675 0.437 0.367 0.857 0.286 CB 1.064 5 residues pruned to eliminate duplicates Z: 10 3.838 1.355 0.370 0.519 0.778 0.444 CB 0.869 8 residues pruned to eliminate duplicates Z: 6 2.981 1.137 0.292 0.599 1.000 0.800 N 0.826 Z: 13 8.464 1.912 0.304 0.413 0.917 0.333 CB 1.172 13 residues pruned to eliminate duplicates 8 1.891 1.457 0.387 0.212 0.571 0.286 CB 0.870 ? Z: 14 18.469 1.805 0.550 0.844 1.000 0.846 CB 1.361 14 residues pruned to eliminate duplicates Z: 7 2.075 1.608 0.275 0.083 0.667 0.333 N 1.063 6 1.965 1.467 0.446 0.372 0.600 0.400 CB 0.791 ? Z: 18 14.906 1.875 0.634 0.683 0.882 0.471 CB 1.130 18 residues pruned to eliminate duplicates Z: 8 7.071 1.721 0.380 0.371 0.857 0.714 N 1.506 Z: 8 2.578 1.628 -0.134 0.344 0.857 0.286 CB 0.954 Z: 7 4.060 1.473 0.220 0.559 1.000 0.667 N 0.871 5 residues pruned to eliminate duplicates Z: 16 8.887 1.673 0.487 0.554 0.867 0.600 CB 1.011 15 residues pruned to eliminate duplicates Z: 8 3.411 1.330 0.355 0.404 0.714 0.714 O 1.109 8 residues pruned to eliminate duplicates Z: 9 2.343 1.554 0.331 0.161 0.625 0.375 CB 0.969 Z: 18 6.550 1.621 -0.030 0.503 0.941 0.412 CB 1.070 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 6.632 1.829 0.077 0.366 0.769 0.385 N 1.402 14 residues pruned to eliminate duplicates Z: 11 6.884 1.954 0.152 0.393 0.800 0.400 CB 1.353 11 residues pruned to eliminate duplicates Z: 14 8.396 1.819 0.281 0.421 0.769 0.154 CB 1.410 21 residues pruned to eliminate duplicates Z: 6 5.537 1.925 -0.022 0.413 1.000 0.800 CB 1.441 6 residues pruned to eliminate duplicates Z: 6 5.378 1.916 -0.007 0.379 1.000 0.800 CB 1.438 6 residues pruned to eliminate duplicates Z: 13 4.934 1.619 0.316 0.274 0.833 0.417 CB 1.037 7 residues pruned to eliminate duplicates Z: 7 5.872 1.659 0.656 0.288 0.833 0.500 N 1.328 Z: 6 3.221 1.453 0.481 0.413 1.000 0.800 CB 0.733 6 residues pruned to eliminate duplicates Z: 15 11.278 1.776 0.619 0.484 0.786 0.500 N 1.355 14 residues pruned to eliminate duplicates Z: 6 2.724 1.528 0.051 0.341 0.800 0.600 CB 1.128 Z: 6 4.389 1.682 0.573 0.281 0.800 0.800 CB 1.187 6 residues pruned to eliminate duplicates Z: 15 9.956 1.746 0.671 0.568 0.857 0.500 CB 0.996 15 residues pruned to eliminate duplicates Z: 13 15.225 1.776 0.766 0.681 1.000 0.667 CB 1.187 15 residues pruned to eliminate duplicates Z: 6 2.002 1.330 0.279 0.257 0.800 0.400 CB 0.870 6 residues pruned to eliminate duplicates Z: 8 14.508 2.050 0.518 0.596 1.000 0.857 CB 1.608 8 residues pruned to eliminate duplicates Z: 8 15.376 2.040 0.694 0.805 1.000 0.857 CB 1.289 8 residues pruned to eliminate duplicates Z: 8 13.490 2.061 0.557 0.757 1.000 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 11 5.398 1.856 0.257 0.598 0.800 0.600 CB 0.832 11 residues pruned to eliminate duplicates Z: 19 15.685 1.933 0.415 0.655 0.889 0.667 CB 1.316 27 residues pruned to eliminate duplicates Z: 9 8.019 1.909 0.374 0.725 0.875 0.500 CB 1.008 Z: 6 2.984 1.202 0.543 0.309 1.000 0.400 CB 0.890 4 residues pruned to eliminate duplicates Z: 7 2.311 1.399 0.521 0.273 0.667 0.167 N 0.861 5 residues pruned to eliminate duplicates Z: 8 4.524 1.532 0.433 0.533 0.571 0.286 N 1.320 Z: 7 9.102 1.818 0.212 0.715 1.000 0.333 CB 1.387 6 residues pruned to eliminate duplicates Z: 7 5.333 1.432 0.877 0.672 0.667 0.167 C 1.037 7 residues pruned to eliminate duplicates Z: 9 6.612 1.661 0.343 0.394 0.875 0.500 N 1.339 8 residues pruned to eliminate duplicates Z: 7 3.445 1.303 0.415 0.412 1.000 0.500 N 0.837 5 residues pruned to eliminate duplicates Z: 6 2.973 1.358 0.311 0.467 0.800 0.000 N 0.965 6 residues pruned to eliminate duplicates Z: 13 5.116 1.798 0.179 0.310 0.667 0.333 CB 1.290 13 residues pruned to eliminate duplicates Z: 12 7.904 1.858 0.430 0.283 0.818 0.273 N 1.400 12 residues pruned to eliminate duplicates Z: 19 6.217 1.773 0.205 0.367 0.667 0.333 CB 1.187 19 residues pruned to eliminate duplicates Z: 13 5.748 1.787 0.331 0.365 0.667 0.333 CB 1.209 13 residues pruned to eliminate duplicates Z: 25 9.863 1.764 0.318 0.417 0.792 0.292 CB 1.193 25 residues pruned to eliminate duplicates Z: 6 4.747 1.700 0.695 0.432 0.800 0.400 CB 0.988 6 residues pruned to eliminate duplicates Z: 20 8.812 1.798 0.187 0.352 0.842 0.421 CB 1.319 20 residues pruned to eliminate duplicates Z: 18 8.164 1.814 0.208 0.383 0.765 0.471 CB 1.337 18 residues pruned to eliminate duplicates Z: 21 6.907 1.836 0.148 0.245 0.750 0.400 CB 1.312 21 residues pruned to eliminate duplicates Z: 24 9.240 1.767 0.401 0.318 0.783 0.304 CB 1.216 24 residues pruned to eliminate duplicates Z: 11 4.494 1.742 0.138 0.195 0.700 0.400 CB 1.473 11 residues pruned to eliminate duplicates Z: 21 10.183 1.765 0.305 0.348 0.800 0.450 CB 1.456 21 residues pruned to eliminate duplicates Z: 15 4.930 1.577 0.357 0.307 0.857 0.214 CB 0.890 15 residues pruned to eliminate duplicates Z: 19 8.404 1.739 0.316 0.398 0.778 0.333 CB 1.239 19 residues pruned to eliminate duplicates Z: 25 9.018 1.746 0.330 0.347 0.833 0.375 CB 1.123 25 residues pruned to eliminate duplicates Z: 7 3.548 1.712 0.084 0.465 0.667 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 13 8.517 1.651 0.708 0.506 0.750 0.250 CB 1.155 13 residues pruned to eliminate duplicates Z: 9 9.862 1.985 0.263 0.547 1.000 0.625 CB 1.328 9 residues pruned to eliminate duplicates Z: 11 7.665 1.828 0.525 0.594 0.800 0.500 CB 0.993 11 residues pruned to eliminate duplicates Z: 11 7.467 1.884 0.307 0.699 0.900 0.500 CB 0.888 11 residues pruned to eliminate duplicates Z: 10 10.485 1.942 0.428 0.663 0.889 0.333 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 11.617 1.895 0.675 0.632 0.900 0.600 CB 1.136 13 residues pruned to eliminate duplicates Z: 13 10.224 1.772 0.717 0.756 0.833 0.500 CB 0.926 13 residues pruned to eliminate duplicates Z: 12 6.882 1.811 0.310 0.447 0.818 0.455 CB 1.128 12 residues pruned to eliminate duplicates Z: 13 13.063 1.853 0.539 0.867 1.000 1.000 CB 0.967 11 residues pruned to eliminate duplicates Z: 6 8.527 1.684 1.141 0.783 0.800 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 18 10.663 1.693 0.516 0.646 0.941 0.647 CB 0.935 14 residues pruned to eliminate duplicates Z: 15 11.047 1.819 0.334 0.849 1.000 0.929 CB 0.902 15 residues pruned to eliminate duplicates 7 1.915 1.515 0.361 0.083 0.833 0.500 CB 0.780 ? Z: 6 2.229 1.659 0.361 0.290 0.600 0.200 CB 0.932 6 residues pruned to eliminate duplicates Z: 6 6.114 1.850 0.776 0.611 0.600 0.200 CB 1.248 5 residues pruned to eliminate duplicates Z: 7 8.632 1.794 0.645 0.676 0.833 0.167 CB 1.219 8 residues pruned to eliminate duplicates Z: 6 8.235 1.797 0.307 0.717 1.000 0.600 N 1.288 6 residues pruned to eliminate duplicates Z: 8 4.079 1.663 0.634 0.414 0.571 0.286 CB 1.086 8 residues pruned to eliminate duplicates Z: 9 5.181 1.801 0.208 0.430 0.875 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 9 5.393 1.789 0.023 0.446 0.875 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 8 4.752 1.632 0.245 0.480 1.000 0.571 CB 0.902 9 residues pruned to eliminate duplicates Z: 6 4.000 1.816 0.102 0.437 1.000 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 17 10.170 1.872 0.139 0.518 0.938 0.375 CB 1.250 17 residues pruned to eliminate duplicates Z: 21 9.942 1.894 0.161 0.443 0.900 0.450 CB 1.191 21 residues pruned to eliminate duplicates Z: 12 9.756 1.960 0.013 0.587 1.000 0.273 CB 1.363 12 residues pruned to eliminate duplicates Z: 19 9.553 1.938 0.117 0.535 0.833 0.444 CB 1.206 19 residues pruned to eliminate duplicates Z: 8 7.676 1.878 0.066 0.613 1.000 0.857 CB 1.302 8 residues pruned to eliminate duplicates Z: 12 10.031 1.969 0.145 0.580 1.000 0.273 CB 1.242 12 residues pruned to eliminate duplicates Z: 13 11.999 1.959 0.346 0.607 0.917 0.417 CB 1.295 13 residues pruned to eliminate duplicates Z: 15 10.975 1.929 0.200 0.512 0.929 0.571 CB 1.347 15 residues pruned to eliminate duplicates Z: 18 11.068 1.963 0.087 0.531 0.941 0.588 CB 1.296 18 residues pruned to eliminate duplicates Z: 8 8.410 1.990 0.014 0.686 1.000 0.857 CB 1.329 8 residues pruned to eliminate duplicates Z: 19 9.228 1.973 0.169 0.476 0.833 0.500 CB 1.159 19 residues pruned to eliminate duplicates Z: 15 9.544 1.975 0.153 0.481 0.929 0.714 CB 1.229 15 residues pruned to eliminate duplicates Z: 7 4.137 1.938 -0.113 0.566 1.000 0.833 CB 0.922 7 residues pruned to eliminate duplicates Z: 12 12.314 1.991 0.529 0.479 0.909 0.636 CB 1.371 12 residues pruned to eliminate duplicates Z: 19 11.960 1.975 0.350 0.454 0.889 0.500 CB 1.247 19 residues pruned to eliminate duplicates Z: 6 2.657 1.910 0.306 0.369 0.600 0.400 N 0.913 6 residues pruned to eliminate duplicates Z: 13 23.262 2.053 0.653 0.721 1.000 0.750 CB 1.620 12 residues pruned to eliminate duplicates Z: 13 24.691 2.043 0.726 0.818 0.917 0.750 CB 1.672 13 residues pruned to eliminate duplicates Z: 14 21.335 2.002 0.647 0.752 0.923 0.846 CB 1.553 15 residues pruned to eliminate duplicates Z: 12 21.536 2.048 0.668 0.813 0.909 0.818 CB 1.593 12 residues pruned to eliminate duplicates Z: 14 19.954 2.014 0.751 0.667 0.923 0.538 CB 1.457 14 residues pruned to eliminate duplicates Z: 13 27.081 2.081 0.757 0.797 1.000 0.750 CB 1.648 14 residues pruned to eliminate duplicates Z: 13 17.468 1.997 0.712 0.681 0.833 0.500 CB 1.499 13 residues pruned to eliminate duplicates Z: 19 16.572 1.877 0.661 0.553 0.889 0.389 CB 1.339 19 residues pruned to eliminate duplicates Z: 19 15.757 1.871 0.670 0.606 0.778 0.611 CB 1.382 19 residues pruned to eliminate duplicates Z: 21 15.559 1.861 0.565 0.531 0.850 0.500 CB 1.363 21 residues pruned to eliminate duplicates Z: 17 15.231 1.844 0.610 0.658 0.875 0.500 N 1.266 17 residues pruned to eliminate duplicates Z: 14 9.919 1.808 0.653 0.571 0.846 0.538 CB 1.016 14 residues pruned to eliminate duplicates Z: 15 15.035 1.937 0.563 0.589 0.857 0.714 CB 1.422 12 residues pruned to eliminate duplicates Z: 18 16.991 1.903 0.494 0.753 0.941 0.824 CB 1.229 19 residues pruned to eliminate duplicates Z: 16 16.574 2.033 0.305 0.731 0.933 0.533 CB 1.404 16 residues pruned to eliminate duplicates Z: 12 12.518 2.014 0.537 0.646 0.727 0.636 CB 1.463 12 residues pruned to eliminate duplicates Z: 21 13.968 1.838 0.444 0.736 0.800 0.650 CB 1.191 19 residues pruned to eliminate duplicates Z: 15 13.607 1.815 0.553 0.816 0.857 0.571 CB 1.144 15 residues pruned to eliminate duplicates Z: 17 19.350 2.062 0.654 0.723 0.875 0.625 CB 1.326 20 residues pruned to eliminate duplicates Z: 13 20.208 2.097 0.657 0.891 0.917 0.667 CB 1.317 13 residues pruned to eliminate duplicates Z: 13 19.351 2.068 0.709 0.852 0.917 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 19 19.831 2.007 0.610 0.708 0.889 0.611 CB 1.347 19 residues pruned to eliminate duplicates Z: 20 18.229 1.969 0.510 0.703 0.895 0.421 CB 1.307 18 residues pruned to eliminate duplicates Z: 15 20.082 2.019 0.622 0.867 0.929 0.571 CB 1.291 15 residues pruned to eliminate duplicates Z: 17 17.256 2.036 0.737 0.684 0.812 0.500 CB 1.269 17 residues pruned to eliminate duplicates Z: 18 18.320 2.025 0.587 0.722 0.882 0.647 CB 1.283 18 residues pruned to eliminate duplicates Z: 13 18.874 2.096 0.744 0.845 0.833 0.583 CB 1.330 13 residues pruned to eliminate duplicates Z: 18 14.895 1.962 0.484 0.735 0.882 0.529 CB 1.139 18 residues pruned to eliminate duplicates Z: 20 14.867 1.911 0.704 0.653 0.789 0.474 CB 1.151 20 residues pruned to eliminate duplicates Z: 20 16.578 1.926 0.670 0.691 0.789 0.579 CB 1.258 20 residues pruned to eliminate duplicates Z: 14 8.177 1.915 0.131 0.429 0.846 0.462 CB 1.333 14 residues pruned to eliminate duplicates Z: 6 4.506 1.732 0.359 0.258 0.800 0.400 N 1.413 6 residues pruned to eliminate duplicates Z: 6 4.431 1.509 0.573 0.488 0.800 0.600 O 1.056 6 residues pruned to eliminate duplicates Z: 9 10.540 2.129 0.268 0.388 1.000 0.375 CB 1.554 10 residues pruned to eliminate duplicates Z: 7 7.402 1.732 1.016 0.419 0.833 0.500 N 1.129 Z: 8 5.759 1.873 0.176 0.602 0.714 0.571 CB 1.255 12 residues pruned to eliminate duplicates Z: 9 6.881 1.865 0.292 0.702 0.750 0.625 N 1.120 6 residues pruned to eliminate duplicates Z: 10 7.805 1.727 0.230 0.836 0.889 0.556 CB 1.031 10 residues pruned to eliminate duplicates Z: 11 3.933 2.004 0.060 0.400 0.500 0.200 CB 1.302 11 residues pruned to eliminate duplicates Z: 14 6.598 1.858 0.038 0.598 0.846 0.462 CB 1.022 22 residues pruned to eliminate duplicates Z: 6 3.880 1.710 -0.195 0.537 1.000 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 25 10.677 2.011 0.158 0.477 0.708 0.292 CB 1.352 26 residues pruned to eliminate duplicates Z: 6 2.743 2.145 0.239 0.271 0.600 0.600 CB 0.997 6 residues pruned to eliminate duplicates Z: 25 12.557 2.058 0.219 0.415 0.833 0.292 CB 1.339 26 residues pruned to eliminate duplicates Z: 6 3.192 1.478 0.232 0.343 0.800 0.200 CB 1.163 4 residues pruned to eliminate duplicates Z: 8 3.296 1.246 0.658 0.339 0.714 0.571 CB 1.006 Z: 22 17.464 1.876 0.551 0.598 0.857 0.571 CB 1.392 29 residues pruned to eliminate duplicates Z: 12 25.873 2.193 0.685 0.785 1.000 0.727 CB 1.644 21 residues pruned to eliminate duplicates Z: 12 19.804 1.967 0.578 0.766 1.000 0.727 CB 1.519 12 residues pruned to eliminate duplicates Z: 16 17.940 2.002 0.507 0.694 0.933 0.667 CB 1.378 16 residues pruned to eliminate duplicates Z: 12 19.424 1.985 0.522 0.824 0.909 0.909 N 1.610 12 residues pruned to eliminate duplicates Z: 23 16.438 1.928 0.522 0.638 0.909 0.545 CB 1.154 16 residues pruned to eliminate duplicates Z: 13 18.475 1.923 0.761 0.721 0.917 0.500 CB 1.407 13 residues pruned to eliminate duplicates Z: 22 19.026 1.928 0.544 0.617 0.952 0.571 CB 1.311 23 residues pruned to eliminate duplicates Z: 12 18.978 1.949 0.642 0.751 1.000 0.455 CB 1.429 12 residues pruned to eliminate duplicates Z: 24 17.067 1.935 0.582 0.534 0.913 0.522 CB 1.231 22 residues pruned to eliminate duplicates Z: 13 20.848 1.948 0.743 0.725 1.000 0.667 CB 1.447 13 residues pruned to eliminate duplicates Z: 17 18.797 2.047 0.666 0.680 0.875 0.562 CB 1.335 17 residues pruned to eliminate duplicates Z: 22 17.624 1.976 0.603 0.633 0.857 0.619 CB 1.249 29 residues pruned to eliminate duplicates Z: 6 5.922 1.667 0.357 0.559 1.000 0.400 CB 1.106 Z: 15 17.815 2.025 0.309 0.759 1.000 0.857 CB 1.428 18 residues pruned to eliminate duplicates Z: 10 15.171 2.034 0.245 0.677 1.000 0.889 O 1.697 10 residues pruned to eliminate duplicates Z: 15 10.946 2.022 0.320 0.405 0.857 0.571 CB 1.412 12 residues pruned to eliminate duplicates Z: 14 11.014 1.852 0.215 0.774 1.000 0.692 CB 1.066 14 residues pruned to eliminate duplicates Z: 18 11.733 1.976 0.363 0.504 0.765 0.412 N 1.377 18 residues pruned to eliminate duplicates Z: 17 13.403 1.936 0.279 0.609 0.812 0.438 N 1.501 17 residues pruned to eliminate duplicates Z: 13 13.482 1.936 0.304 0.860 1.000 0.667 CB 1.134 13 residues pruned to eliminate duplicates Z: 19 15.413 1.945 0.256 0.651 1.000 0.667 CB 1.291 18 residues pruned to eliminate duplicates Z: 15 8.478 1.725 0.268 0.754 0.929 0.571 CB 0.890 15 residues pruned to eliminate duplicates Z: 17 19.368 2.059 0.355 0.704 1.000 0.688 CB 1.442 19 residues pruned to eliminate duplicates Z: 15 12.223 1.748 0.171 0.827 1.000 0.857 CB 1.203 14 residues pruned to eliminate duplicates Z: 14 11.997 1.877 0.221 0.815 0.923 0.692 CB 1.196 14 residues pruned to eliminate duplicates Z: 10 5.578 1.572 0.197 0.407 0.889 0.444 CB 1.226 Z: 6 3.749 1.634 0.358 0.207 0.800 0.200 CB 1.336 8 residues pruned to eliminate duplicates Z: 8 10.872 1.940 0.407 0.896 0.714 0.571 CB 1.511 8 residues pruned to eliminate duplicates Z: 10 12.333 1.939 0.238 0.885 1.000 0.889 CB 1.237 10 residues pruned to eliminate duplicates Z: 11 12.628 1.825 0.459 0.869 1.000 0.900 CB 1.095 10 residues pruned to eliminate duplicates Z: 10 14.128 1.945 0.430 0.863 1.000 0.889 CB 1.242 11 residues pruned to eliminate duplicates Z: 10 12.853 1.795 0.504 0.871 1.000 0.889 CB 1.157 9 residues pruned to eliminate duplicates Z: 11 14.392 1.831 0.452 0.868 1.000 0.800 CB 1.251 11 residues pruned to eliminate duplicates Z: 11 14.045 1.812 0.434 0.871 1.000 1.000 CB 1.247 11 residues pruned to eliminate duplicates Z: 11 10.391 1.834 0.165 0.888 1.000 0.900 CB 1.108 11 residues pruned to eliminate duplicates Z: 6 6.108 1.753 0.275 0.335 1.000 0.400 N 1.464 7 residues pruned to eliminate duplicates Z: 16 16.115 1.881 0.722 0.658 0.867 0.467 CB 1.280 16 residues pruned to eliminate duplicates Z: 17 15.714 1.937 0.810 0.576 0.812 0.500 CB 1.281 17 residues pruned to eliminate duplicates Z: 13 6.321 1.683 0.480 0.377 0.750 0.500 N 1.114 13 residues pruned to eliminate duplicates Z: 18 15.418 1.874 0.634 0.584 0.824 0.294 CB 1.368 18 residues pruned to eliminate duplicates Z: 22 14.169 1.830 0.569 0.543 0.952 0.619 CB 1.084 21 residues pruned to eliminate duplicates Z: 13 20.526 1.926 0.896 0.816 1.000 0.583 CB 1.233 13 residues pruned to eliminate duplicates Z: 14 12.556 1.895 0.554 0.534 0.846 0.308 CB 1.351 14 residues pruned to eliminate duplicates Z: 24 15.790 1.792 0.555 0.561 0.870 0.609 CB 1.282 24 residues pruned to eliminate duplicates Z: 18 17.397 1.861 0.604 0.607 0.941 0.647 CB 1.357 18 residues pruned to eliminate duplicates Z: 19 20.060 1.889 0.656 0.670 1.000 0.667 CB 1.292 19 residues pruned to eliminate duplicates Z: 13 19.095 1.962 0.972 0.780 0.917 0.750 CB 1.214 13 residues pruned to eliminate duplicates Z: 22 16.418 1.800 0.740 0.607 0.905 0.571 CB 1.142 22 residues pruned to eliminate duplicates Z: 20 16.923 1.822 0.573 0.688 0.947 0.632 CB 1.203 20 residues pruned to eliminate duplicates Z: 13 21.053 1.966 0.939 0.784 1.000 0.750 CB 1.242 13 residues pruned to eliminate duplicates Z: 17 17.306 1.795 0.428 0.719 1.000 0.562 N 1.384 21 residues pruned to eliminate duplicates Z: 13 14.675 1.854 0.373 0.841 1.000 0.667 CB 1.241 13 residues pruned to eliminate duplicates Z: 14 13.362 1.761 0.529 0.728 0.846 0.615 N 1.324 14 residues pruned to eliminate duplicates Z: 13 14.237 1.901 0.601 0.706 0.917 0.583 N 1.222 13 residues pruned to eliminate duplicates Z: 14 16.618 1.800 0.798 0.747 0.923 0.769 N 1.237 14 residues pruned to eliminate duplicates Z: 15 12.699 1.761 0.602 0.516 0.929 0.571 N 1.275 15 residues pruned to eliminate duplicates Z: 9 19.255 2.040 0.640 0.747 1.000 0.875 N 1.631 9 residues pruned to eliminate duplicates Z: 10 16.779 1.941 0.877 0.778 0.889 0.778 CB 1.351 10 residues pruned to eliminate duplicates Z: 15 12.791 1.762 0.539 0.579 0.857 0.571 N 1.364 15 residues pruned to eliminate duplicates Z: 11 22.048 1.947 0.846 0.866 1.000 0.800 CB 1.420 11 residues pruned to eliminate duplicates Z: 11 16.456 1.955 0.560 0.795 0.900 0.800 CB 1.464 11 residues pruned to eliminate duplicates Z: 11 7.377 1.839 0.150 0.481 0.900 0.200 CB 1.249 10 residues pruned to eliminate duplicates Z: 7 4.043 1.734 0.060 0.330 1.000 0.167 CB 1.082 7 residues pruned to eliminate duplicates Z: 9 5.342 1.852 0.025 0.374 0.875 0.125 CB 1.301 9 residues pruned to eliminate duplicates Z: 21 13.339 1.820 0.315 0.554 0.900 0.500 CB 1.314 32 residues pruned to eliminate duplicates Z: 9 3.641 1.606 0.360 0.315 0.750 0.250 N 0.965 3 residues pruned to eliminate duplicates Z: 15 17.053 1.868 0.607 0.802 0.929 0.786 CB 1.256 15 residues pruned to eliminate duplicates Z: 22 15.236 1.912 0.342 0.634 0.952 0.714 CB 1.199 20 residues pruned to eliminate duplicates Z: 14 19.095 1.820 0.662 0.923 1.000 0.923 CB 1.230 14 residues pruned to eliminate duplicates Z: 16 14.680 1.701 0.557 0.815 1.000 0.733 CB 1.088 16 residues pruned to eliminate duplicates Z: 21 15.052 1.882 0.437 0.607 0.900 0.700 CB 1.250 21 residues pruned to eliminate duplicates Z: 20 14.610 1.899 0.343 0.561 1.000 0.579 CB 1.239 20 residues pruned to eliminate duplicates Z: 17 15.394 1.860 0.598 0.561 0.938 0.625 CB 1.301 17 residues pruned to eliminate duplicates Z: 16 17.326 1.962 0.468 0.688 1.000 0.600 CB 1.307 16 residues pruned to eliminate duplicates Z: 21 15.961 1.931 0.363 0.600 0.950 0.550 CB 1.298 21 residues pruned to eliminate duplicates Z: 11 19.058 1.980 0.592 0.887 1.000 0.800 CB 1.378 11 residues pruned to eliminate duplicates Z: 21 16.417 1.865 0.341 0.674 0.900 0.550 CB 1.390 21 residues pruned to eliminate duplicates Z: 13 11.732 1.995 0.208 0.471 1.000 0.500 CB 1.447 21 residues pruned to eliminate duplicates Z: 6 3.974 1.535 0.488 0.861 0.800 0.600 CB 0.714 6 residues pruned to eliminate duplicates Z: 6 8.054 1.777 0.484 0.769 1.000 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 14 11.027 2.007 0.110 0.633 1.000 0.615 CB 1.211 14 residues pruned to eliminate duplicates Z: 15 9.863 1.935 0.115 0.610 0.929 0.643 CB 1.186 16 residues pruned to eliminate duplicates Z: 11 8.611 1.722 0.333 0.681 1.000 0.900 CB 1.004 9 residues pruned to eliminate duplicates Z: 10 11.711 1.701 0.732 0.825 0.889 0.667 CB 1.125 10 residues pruned to eliminate duplicates Z: 11 6.637 1.912 0.124 0.535 0.700 0.500 CB 1.348 11 residues pruned to eliminate duplicates Z: 9 10.094 1.970 0.225 0.763 0.750 0.625 CB 1.561 8 residues pruned to eliminate duplicates Z: 12 14.961 1.694 0.602 0.840 1.000 0.727 CB 1.241 10 residues pruned to eliminate duplicates Z: 12 12.414 1.758 0.470 0.724 0.909 0.636 CB 1.302 12 residues pruned to eliminate duplicates Z: 12 9.960 1.838 0.579 0.463 0.727 0.273 N 1.477 12 residues pruned to eliminate duplicates Z: 12 9.693 1.829 0.448 0.632 0.818 0.455 CB 1.192 12 residues pruned to eliminate duplicates Z: 14 8.204 1.811 0.371 0.480 0.769 0.462 CB 1.216 14 residues pruned to eliminate duplicates Z: 15 13.722 1.827 0.468 0.473 0.929 0.643 N 1.513 15 residues pruned to eliminate duplicates Z: 14 9.235 1.800 0.458 0.481 0.769 0.615 CB 1.294 14 residues pruned to eliminate duplicates Z: 15 12.924 1.730 0.439 0.546 0.929 0.571 N 1.428 15 residues pruned to eliminate duplicates Z: 7 5.448 1.988 0.256 0.531 0.667 0.167 N 1.296 6 residues pruned to eliminate duplicates Z: 6 5.409 1.761 0.376 0.548 1.000 0.400 CB 0.953 6 residues pruned to eliminate duplicates Z: 11 6.363 1.956 0.189 0.471 0.700 0.300 N 1.273 11 residues pruned to eliminate duplicates Z: 14 14.777 1.965 0.454 0.622 0.846 0.308 CB 1.510 14 residues pruned to eliminate duplicates Z: 14 10.889 1.651 0.490 0.774 0.846 0.692 CB 1.139 14 residues pruned to eliminate duplicates Z: 9 13.292 1.961 0.577 0.700 1.000 0.750 CB 1.266 9 residues pruned to eliminate duplicates Z: 16 13.009 1.909 0.510 0.581 0.800 0.600 CB 1.348 16 residues pruned to eliminate duplicates Z: 12 12.082 1.820 0.518 0.811 1.000 0.727 CB 1.006 12 residues pruned to eliminate duplicates Z: 22 9.179 1.804 0.357 0.540 0.714 0.333 CB 1.101 22 residues pruned to eliminate duplicates Z: 8 7.968 1.808 0.505 0.597 0.857 0.714 CB 1.177 8 residues pruned to eliminate duplicates Z: 8 6.245 1.866 0.457 0.722 0.714 0.286 CB 0.994 8 residues pruned to eliminate duplicates Z: 16 15.703 1.886 0.502 0.625 0.867 0.533 CB 1.468 16 residues pruned to eliminate duplicates Z: 8 8.304 1.573 0.477 0.454 1.000 0.429 N 1.416 Z: 18 18.411 1.879 0.555 0.824 0.882 0.647 CB 1.308 18 residues pruned to eliminate duplicates Z: 20 20.688 1.972 0.696 0.704 0.895 0.632 CB 1.317 16 residues pruned to eliminate duplicates Z: 16 18.334 2.066 0.389 0.769 0.867 0.800 CB 1.500 16 residues pruned to eliminate duplicates Z: 20 18.571 2.000 0.533 0.671 0.895 0.474 CB 1.327 20 residues pruned to eliminate duplicates Z: 17 17.904 2.007 0.503 0.713 0.875 0.562 CB 1.397 17 residues pruned to eliminate duplicates Z: 18 21.121 1.978 0.714 0.701 0.882 0.765 CB 1.426 18 residues pruned to eliminate duplicates Z: 20 16.600 2.023 0.353 0.635 0.895 0.632 CB 1.370 20 residues pruned to eliminate duplicates Z: 22 13.364 1.871 0.466 0.533 0.810 0.381 N 1.271 22 residues pruned to eliminate duplicates Z: 18 16.251 1.977 0.581 0.659 0.824 0.529 CB 1.321 18 residues pruned to eliminate duplicates Z: 20 16.447 2.017 0.534 0.664 0.895 0.526 CB 1.171 20 residues pruned to eliminate duplicates Z: 17 18.726 2.055 0.697 0.677 0.875 0.500 CB 1.303 17 residues pruned to eliminate duplicates Z: 21 16.660 1.975 0.472 0.564 0.850 0.450 CB 1.416 21 residues pruned to eliminate duplicates Z: 21 15.712 2.009 0.489 0.572 0.800 0.550 CB 1.369 21 residues pruned to eliminate duplicates Z: 18 19.365 2.026 0.513 0.691 0.882 0.471 CB 1.458 18 residues pruned to eliminate duplicates Z: 20 18.830 2.015 0.719 0.638 0.895 0.526 CB 1.225 20 residues pruned to eliminate duplicates Z: 21 20.370 2.005 0.652 0.635 0.900 0.650 CB 1.346 21 residues pruned to eliminate duplicates Z: 18 21.493 1.991 0.800 0.687 0.882 0.647 CB 1.388 18 residues pruned to eliminate duplicates 7 1.639 1.525 0.460 0.137 0.833 0.333 CB 0.566 ? Z: 11 11.052 1.971 0.263 0.799 0.900 0.700 CB 1.201 11 residues pruned to eliminate duplicates Z: 19 8.777 1.793 0.311 0.560 0.722 0.444 CB 1.151 19 residues pruned to eliminate duplicates Z: 13 12.662 2.001 0.392 0.698 0.833 0.417 CB 1.314 13 residues pruned to eliminate duplicates Z: 10 14.325 2.038 0.521 0.750 0.889 0.556 CB 1.386 10 residues pruned to eliminate duplicates Z: 14 13.530 1.941 0.380 0.622 0.923 0.538 CB 1.353 14 residues pruned to eliminate duplicates Z: 13 15.739 2.030 0.538 0.821 0.833 0.750 CB 1.322 22 residues pruned to eliminate duplicates Z: 12 11.342 1.982 0.318 0.778 0.909 0.818 CB 1.127 12 residues pruned to eliminate duplicates Z: 13 14.333 2.034 0.541 0.757 0.833 0.667 CB 1.261 14 residues pruned to eliminate duplicates Z: 13 17.622 1.994 0.605 0.836 0.917 0.667 CB 1.298 13 residues pruned to eliminate duplicates Z: 9 11.572 2.058 0.027 0.673 1.000 0.500 CB 1.650 9 residues pruned to eliminate duplicates Z: 10 13.482 1.979 0.515 0.548 0.889 0.556 N 1.608 10 residues pruned to eliminate duplicates Z: 14 23.756 1.992 0.480 0.804 1.000 0.769 O 1.715 14 residues pruned to eliminate duplicates Z: 15 23.851 1.944 0.561 0.758 1.000 0.786 CB 1.669 15 residues pruned to eliminate duplicates Z: 13 24.490 1.970 0.526 0.899 1.000 0.833 CB 1.681 13 residues pruned to eliminate duplicates Z: 15 18.096 1.838 0.533 0.754 0.929 0.786 N 1.474 15 residues pruned to eliminate duplicates Z: 14 24.878 2.015 0.607 0.802 1.000 0.692 CB 1.637 14 residues pruned to eliminate duplicates Z: 15 18.719 1.957 0.494 0.719 0.857 0.643 CB 1.638 15 residues pruned to eliminate duplicates Z: 14 25.371 1.966 0.722 0.804 1.000 0.692 N 1.594 14 residues pruned to eliminate duplicates Z: 15 25.314 1.941 0.773 0.793 0.929 0.786 CB 1.638 15 residues pruned to eliminate duplicates Z: 13 26.606 2.011 0.534 0.905 1.000 0.917 CB 1.771 13 residues pruned to eliminate duplicates Z: 6 4.166 1.764 0.395 0.399 0.800 0.600 CB 1.052 6 residues pruned to eliminate duplicates Z: 7 4.975 1.539 0.478 0.532 1.000 0.667 CB 0.866 Z: 11 11.891 1.676 0.578 0.834 1.000 0.800 O 1.066 11 residues pruned to eliminate duplicates Z: 10 13.425 1.851 0.419 0.831 1.000 0.889 O 1.280 11 residues pruned to eliminate duplicates Z: 10 10.586 1.748 0.354 0.884 1.000 0.778 CB 1.077 10 residues pruned to eliminate duplicates Z: 9 13.743 1.911 0.396 0.721 1.000 0.625 CB 1.492 10 residues pruned to eliminate duplicates Z: 9 14.456 1.916 0.429 0.789 1.000 0.500 CB 1.449 9 residues pruned to eliminate duplicates Z: 11 14.796 1.764 0.665 0.813 0.900 0.600 CB 1.347 9 residues pruned to eliminate duplicates Z: 9 14.665 1.968 0.680 0.779 0.875 0.500 CB 1.401 9 residues pruned to eliminate duplicates Z: 9 3.412 1.626 0.563 0.315 0.500 0.375 N 1.165 9 residues pruned to eliminate duplicates 542 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 10 D: 7 E: 8 F: 7 G: 7 H: 14 I: 7 J: 8 K: 11 L: 11 M: 9 N: 7 O: 7 P: 6 Q: 10 R: 17 S: 13 T: 6 U: 8 V: 25 W: 16 X: 7 Y: 22 Z: 13 Z: 19 Z: 26 Z: 25 Z: 18 Z: 11 Z: 19 Z: 15 Z: 22 Z: 16 Z: 15 Z: 26 Z: 22 Z: 12 Z: 14 Z: 11 CC for partial structure against native data = 20.68 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.480, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.624, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.626, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4179 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 956 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 14.546 1.876 1.040 0.744 0.846 0.462 CB 1.001 B: 11 18.850 1.904 0.561 0.885 1.000 0.900 O 1.449 C: 12 19.432 1.938 0.464 0.836 1.000 0.636 O 1.545 11 residues pruned to eliminate duplicates D: 15 10.745 2.014 0.253 0.500 0.786 0.429 CB 1.448 E: 12 20.493 1.961 0.686 0.833 0.909 0.818 N 1.543 12 residues pruned to eliminate duplicates F: 6 5.520 1.952 0.156 0.823 0.800 0.800 CB 1.033 G: 11 21.200 2.005 0.525 0.852 1.000 0.800 CB 1.622 11 residues pruned to eliminate duplicates H: 12 16.718 1.903 0.491 0.853 0.909 0.727 CB 1.443 12 residues pruned to eliminate duplicates I: 6 5.105 1.973 0.201 0.580 0.800 0.800 N 1.115 J: 8 6.309 1.567 0.437 0.677 0.857 0.714 O 1.050 K: 15 12.383 1.811 0.666 0.645 0.929 0.643 CB 1.032 L: 16 9.148 1.903 0.401 0.398 0.800 0.333 CB 1.234 16 residues pruned to eliminate duplicates M: 6 5.506 2.001 -0.144 0.642 1.000 0.600 CB 1.258 N: 11 17.749 2.029 0.617 0.827 1.000 0.700 CB 1.290 O: 12 12.526 1.920 0.305 0.705 0.909 0.636 CB 1.376 11 residues pruned to eliminate duplicates P: 10 13.197 2.057 0.312 0.805 0.889 0.556 CB 1.405 11 residues pruned to eliminate duplicates Q: 16 11.099 1.979 0.401 0.438 0.867 0.600 CB 1.272 R: 12 18.924 1.871 0.716 0.845 0.909 0.818 CB 1.454 11 residues pruned to eliminate duplicates S: 11 15.522 1.909 0.311 0.887 1.000 0.900 N 1.414 T: 8 3.308 1.898 0.591 0.715 0.857 0.571 CB 0.398 U: 10 11.365 1.818 0.394 0.785 1.000 0.556 CB 1.163 10 residues pruned to eliminate duplicates V: 19 8.423 1.929 0.193 0.407 0.778 0.556 CB 1.223 19 residues pruned to eliminate duplicates W: 11 17.788 2.008 0.247 0.875 1.000 0.900 O 1.634 X: 8 9.535 1.603 0.976 0.700 0.857 0.571 CB 1.107 Y: 9 9.007 2.053 0.577 0.877 1.000 0.625 CB 0.714 Z: 11 12.229 1.860 0.454 0.887 1.000 0.800 CB 1.031 Z: 11 6.260 1.838 0.286 0.571 0.900 0.600 CB 0.868 Z: 12 19.248 2.004 0.539 0.786 0.909 0.818 CB 1.609 Z: 8 5.302 1.488 0.721 0.485 0.714 0.571 N 1.112 Z: 12 15.336 1.812 0.544 0.848 1.000 0.818 O 1.226 12 residues pruned to eliminate duplicates Z: 8 3.456 1.840 0.125 0.425 0.571 0.571 CB 1.194 Z: 16 14.410 1.885 0.390 0.494 1.000 0.533 CB 1.429 Z: 15 7.288 1.984 0.080 0.558 0.786 0.429 CB 1.093 4 residues pruned to eliminate duplicates Z: 14 15.236 1.804 0.452 0.908 1.000 0.692 CB 1.145 Z: 9 8.146 1.744 0.664 0.376 1.000 0.625 CB 1.134 9 residues pruned to eliminate duplicates Z: 17 16.827 1.918 0.298 0.841 1.000 0.688 CB 1.260 Z: 15 6.053 2.004 0.106 0.486 0.643 0.214 CB 1.152 15 residues pruned to eliminate duplicates Z: 14 6.817 1.857 0.299 0.413 0.846 0.462 CB 1.015 Z: 14 13.650 1.915 0.521 0.532 0.923 0.692 CB 1.364 14 residues pruned to eliminate duplicates Z: 11 10.263 1.769 0.272 0.794 0.900 0.700 CB 1.238 Z: 7 4.174 1.813 0.632 0.765 0.833 0.333 CB 0.547 9 residues pruned to eliminate duplicates Z: 16 8.081 2.000 0.212 0.469 0.667 0.400 CB 1.333 16 residues pruned to eliminate duplicates Z: 14 13.298 1.804 0.473 0.676 1.000 0.615 CB 1.180 14 residues pruned to eliminate duplicates Z: 6 6.628 2.122 0.047 0.792 1.000 1.000 CB 1.033 6 residues pruned to eliminate duplicates Z: 15 16.949 1.955 0.500 0.679 0.929 0.643 CB 1.411 Z: 7 7.197 1.842 1.009 0.756 0.833 0.500 CB 0.759 Z: 15 10.151 1.567 0.582 0.824 0.929 0.500 CB 0.890 12 residues pruned to eliminate duplicates Z: 14 17.537 2.064 0.421 0.853 0.923 0.769 CB 1.327 14 residues pruned to eliminate duplicates Z: 17 12.242 1.700 0.415 0.554 0.875 0.562 CB 1.380 Z: 6 4.836 1.597 0.253 0.734 1.000 0.800 CB 0.876 Z: 15 18.382 1.939 0.646 0.677 0.929 0.429 CB 1.408 14 residues pruned to eliminate duplicates Z: 16 7.911 1.916 0.226 0.362 0.733 0.467 CB 1.376 16 residues pruned to eliminate duplicates Z: 14 16.775 1.835 0.521 0.869 1.000 0.923 CB 1.218 14 residues pruned to eliminate duplicates Z: 12 6.543 1.654 0.431 0.401 0.818 0.455 CB 1.131 Z: 11 10.631 1.855 0.606 0.715 0.900 0.400 CB 1.032 11 residues pruned to eliminate duplicates Z: 8 6.464 1.741 0.409 0.514 0.714 0.714 O 1.374 Z: 11 6.872 1.678 0.332 0.431 0.800 0.300 O 1.306 Z: 12 14.515 1.898 0.732 0.692 0.818 0.545 CB 1.365 12 residues pruned to eliminate duplicates Z: 19 12.879 1.811 0.579 0.594 0.778 0.444 CB 1.247 Z: 8 6.816 1.808 0.611 0.496 0.714 0.286 CB 1.243 Z: 10 5.863 1.817 0.605 0.618 0.889 0.778 CB 0.675 Z: 7 5.509 1.363 0.562 0.862 0.833 0.500 CB 0.931 Z: 15 15.353 1.912 0.387 0.764 0.857 0.714 CB 1.428 16 residues pruned to eliminate duplicates Z: 11 2.803 1.475 0.112 0.311 0.800 0.400 CB 0.833 Z: 25 10.684 1.755 0.375 0.471 0.750 0.500 CB 1.241 25 residues pruned to eliminate duplicates Z: 12 14.463 1.929 0.260 0.827 0.909 0.909 CB 1.488 12 residues pruned to eliminate duplicates Z: 9 3.203 1.893 -0.210 0.303 0.750 0.250 CB 1.256 Z: 12 6.648 1.832 0.019 0.420 0.909 0.545 CB 1.284 Z: 14 10.968 1.914 0.630 0.331 0.846 0.538 CB 1.386 14 residues pruned to eliminate duplicates Z: 11 3.091 1.464 0.443 0.291 0.600 0.300 CB 0.975 Z: 6 3.017 1.528 0.284 0.766 0.800 0.800 CB 0.679 Z: 17 14.172 1.758 0.612 0.872 0.875 0.750 CB 1.042 15 residues pruned to eliminate duplicates Z: 13 11.769 1.892 0.215 0.793 0.833 0.583 CB 1.371 13 residues pruned to eliminate duplicates Z: 14 17.719 2.024 0.505 0.924 0.923 0.846 CB 1.227 14 residues pruned to eliminate duplicates Z: 6 4.510 1.729 0.246 0.325 1.000 0.400 CB 1.136 Z: 10 9.916 1.816 0.658 0.828 0.778 0.778 CB 1.062 Z: 10 12.388 1.805 0.491 0.878 1.000 0.889 CB 1.113 21 residues pruned to eliminate duplicates Z: 14 17.202 1.970 0.729 0.831 1.000 0.769 CB 1.053 21 residues pruned to eliminate duplicates Z: 13 19.416 1.832 0.540 0.886 1.000 0.750 CB 1.434 13 residues pruned to eliminate duplicates Z: 6 3.355 1.574 0.250 0.346 0.800 0.400 CB 1.126 Z: 7 3.139 1.620 0.407 0.485 0.667 0.500 CB 0.856 7 residues pruned to eliminate duplicates Z: 10 4.357 1.539 0.390 0.282 0.778 0.333 N 1.116 9 residues pruned to eliminate duplicates Z: 7 6.027 1.670 0.240 0.510 0.833 0.833 CA 1.412 Z: 9 8.010 1.835 0.631 0.780 0.875 0.750 CB 0.845 8 residues pruned to eliminate duplicates Z: 13 5.359 1.511 0.302 0.340 0.750 0.417 N 1.248 10 residues pruned to eliminate duplicates Z: 7 9.954 1.730 0.972 0.720 0.833 0.833 O 1.171 7 residues pruned to eliminate duplicates Z: 18 16.166 1.846 0.386 0.836 0.882 0.588 CB 1.301 19 residues pruned to eliminate duplicates Z: 10 6.349 1.922 0.393 0.807 0.889 0.667 CB 0.680 Z: 6 4.624 1.428 0.835 0.656 0.800 0.600 CB 0.854 Z: 7 6.234 1.910 0.235 0.714 1.000 0.500 CB 0.888 6 residues pruned to eliminate duplicates Z: 6 4.786 1.685 0.175 0.651 1.000 0.600 CB 0.939 6 residues pruned to eliminate duplicates Z: 10 16.715 1.886 0.758 0.837 0.889 0.889 CB 1.415 6 residues pruned to eliminate duplicates Z: 13 15.611 1.915 0.536 0.732 0.917 0.667 CB 1.357 13 residues pruned to eliminate duplicates Z: 15 6.557 1.678 0.409 0.400 0.643 0.357 CB 1.282 15 residues pruned to eliminate duplicates Z: 7 9.422 1.867 0.549 0.633 0.833 0.667 CB 1.408 Z: 6 5.543 1.807 0.584 0.504 0.800 0.800 CB 1.079 Z: 8 4.830 1.751 0.470 0.379 0.714 0.429 CB 1.130 Z: 7 9.691 1.888 0.559 0.629 0.833 0.500 CA 1.429 Z: 9 10.821 1.982 0.224 0.869 1.000 0.875 CB 1.152 8 residues pruned to eliminate duplicates Z: 8 6.622 1.800 0.724 0.565 0.714 0.429 CB 1.061 Z: 8 9.287 1.655 0.475 0.834 0.857 0.857 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 2.720 1.526 0.049 0.408 0.800 0.600 CB 1.046 Z: 6 4.111 1.919 0.437 0.350 0.600 0.400 CB 1.307 6 residues pruned to eliminate duplicates Z: 12 10.420 1.931 0.332 0.832 0.727 0.364 CB 1.260 12 residues pruned to eliminate duplicates Z: 6 4.178 1.613 0.164 0.425 1.000 0.800 N 1.076 Z: 6 5.512 1.639 0.421 0.543 0.800 0.600 C 1.269 Z: 6 8.671 1.911 0.365 0.729 0.800 0.800 CB 1.512 Z: 14 14.498 1.747 0.882 0.780 0.846 0.462 CB 1.129 14 residues pruned to eliminate duplicates Z: 6 2.794 1.473 -0.027 0.459 0.800 0.600 CA 1.138 Z: 14 7.390 1.842 0.222 0.482 1.000 0.308 CB 0.927 14 residues pruned to eliminate duplicates Z: 14 18.743 1.951 0.553 0.912 1.000 0.923 CB 1.216 14 residues pruned to eliminate duplicates Z: 7 10.441 1.958 0.757 0.761 0.667 0.500 CB 1.474 7 residues pruned to eliminate duplicates Z: 8 2.970 1.472 0.310 0.266 0.714 0.429 CB 1.064 Z: 7 4.453 1.539 0.671 0.573 0.667 0.500 N 0.988 7 1.990 1.473 -0.068 0.248 0.667 0.500 O 1.186 ? Z: 7 4.777 1.813 0.393 0.842 1.000 0.833 CB 0.576 4 residues pruned to eliminate duplicates Z: 14 15.109 2.047 0.327 0.880 0.846 0.692 CB 1.321 14 residues pruned to eliminate duplicates Z: 16 12.523 1.769 0.196 0.776 1.000 0.867 CB 1.198 12 residues pruned to eliminate duplicates Z: 6 5.860 1.910 -0.046 0.534 1.000 0.600 CB 1.390 Z: 13 17.303 1.985 0.407 0.925 1.000 0.917 CB 1.255 13 residues pruned to eliminate duplicates Z: 8 5.048 1.514 0.356 0.492 0.857 0.286 O 1.092 Z: 13 14.492 1.985 0.632 0.641 0.750 0.417 N 1.509 17 residues pruned to eliminate duplicates Z: 6 2.820 1.682 0.249 0.588 0.600 0.600 CB 0.920 Z: 6 3.008 1.778 0.028 0.378 0.600 0.400 N 1.397 Z: 11 13.747 2.042 0.363 0.747 1.000 0.800 CB 1.253 11 residues pruned to eliminate duplicates Z: 8 8.180 1.886 0.712 0.613 0.714 0.429 CB 1.205 8 residues pruned to eliminate duplicates Z: 7 4.069 1.505 0.372 0.621 0.833 0.667 CB 0.862 Z: 13 12.467 1.898 0.296 0.708 0.833 0.583 CB 1.454 Z: 11 18.918 1.966 0.388 0.904 1.000 1.000 O 1.562 12 residues pruned to eliminate duplicates Z: 16 20.221 1.965 0.688 0.828 0.933 0.867 CB 1.270 17 residues pruned to eliminate duplicates Z: 10 3.614 1.701 0.070 0.257 0.889 0.667 N 0.984 8 residues pruned to eliminate duplicates Z: 6 5.734 1.762 0.233 0.800 1.000 0.800 O 0.908 6 residues pruned to eliminate duplicates Z: 11 9.107 1.854 0.355 0.363 0.900 0.600 N 1.476 11 residues pruned to eliminate duplicates Z: 13 13.682 1.868 0.412 0.866 0.917 0.417 CB 1.196 12 residues pruned to eliminate duplicates Z: 11 19.725 1.953 0.677 0.829 1.000 0.900 CB 1.433 11 residues pruned to eliminate duplicates Z: 11 4.440 1.858 0.033 0.200 0.800 0.400 CB 1.307 11 residues pruned to eliminate duplicates Z: 7 6.687 2.020 0.387 0.672 0.833 0.667 CB 0.998 5 residues pruned to eliminate duplicates Z: 21 13.065 1.758 0.545 0.581 0.850 0.450 CB 1.171 15 residues pruned to eliminate duplicates Z: 10 9.699 1.755 0.462 0.765 1.000 0.667 CB 0.996 Z: 8 5.074 1.759 0.461 0.562 0.714 0.714 CB 0.984 Z: 10 5.808 2.114 -0.057 0.568 0.778 0.444 CB 1.169 10 residues pruned to eliminate duplicates Z: 12 14.704 1.727 0.636 0.730 0.909 0.364 CB 1.403 12 residues pruned to eliminate duplicates 7 1.003 1.634 0.308 0.216 0.667 0.500 CB 0.401 ? Z: 9 6.504 1.713 0.283 0.448 0.875 0.375 CB 1.262 14 residues pruned to eliminate duplicates Z: 9 5.841 1.564 0.551 0.392 0.875 0.625 CB 1.091 6 residues pruned to eliminate duplicates Z: 18 10.692 1.955 0.434 0.548 0.824 0.353 CB 1.071 20 residues pruned to eliminate duplicates Z: 14 6.568 1.606 0.421 0.378 0.692 0.538 N 1.314 14 residues pruned to eliminate duplicates Z: 13 21.154 1.917 0.437 0.896 1.000 0.917 N 1.589 13 residues pruned to eliminate duplicates Z: 7 5.278 1.522 0.417 0.794 0.667 0.667 CB 1.158 6 residues pruned to eliminate duplicates Z: 8 7.580 1.932 0.530 0.416 0.857 0.429 CB 1.234 8 residues pruned to eliminate duplicates Z: 8 3.752 1.889 0.224 0.643 0.857 0.571 CB 0.626 Z: 9 11.162 1.914 0.350 0.848 1.000 1.000 CB 1.133 9 residues pruned to eliminate duplicates Z: 17 9.600 1.780 0.420 0.523 0.812 0.562 CB 1.142 Z: 20 11.925 1.880 0.397 0.502 0.842 0.579 CB 1.235 15 residues pruned to eliminate duplicates Z: 9 21.663 2.073 0.693 0.829 1.000 0.750 CB 1.643 9 residues pruned to eliminate duplicates Z: 7 3.104 1.747 0.091 0.307 0.833 0.333 CB 0.990 8 1.914 1.617 0.654 0.187 0.429 0.143 CB 0.919 ? Z: 6 3.073 1.493 0.156 0.750 0.800 0.400 CB 0.797 Z: 11 10.881 1.886 0.289 0.866 0.900 0.900 CB 1.151 11 residues pruned to eliminate duplicates Z: 11 12.304 1.783 0.677 0.857 0.900 0.800 CB 1.066 11 residues pruned to eliminate duplicates Z: 9 6.519 1.643 0.311 0.571 0.875 0.250 CB 1.141 6 residues pruned to eliminate duplicates Z: 12 5.990 1.859 0.280 0.412 0.818 0.273 CB 1.017 11 residues pruned to eliminate duplicates Z: 6 2.744 1.775 -0.112 0.401 0.600 0.600 CB 1.440 Z: 14 16.766 1.892 0.444 0.801 1.000 0.692 O 1.309 14 residues pruned to eliminate duplicates Z: 15 8.691 1.813 0.197 0.807 1.000 0.714 CB 0.819 10 residues pruned to eliminate duplicates Z: 18 10.575 1.623 0.480 0.562 0.824 0.588 CB 1.221 18 residues pruned to eliminate duplicates 6 1.751 1.673 -0.025 0.135 0.600 0.400 CB 1.261 ? Z: 21 14.941 1.877 0.440 0.644 0.850 0.700 N 1.271 18 residues pruned to eliminate duplicates Z: 7 8.668 1.567 0.617 0.847 1.000 1.000 N 1.037 Z: 9 7.840 1.972 0.495 0.386 0.875 0.500 CB 1.212 9 residues pruned to eliminate duplicates Z: 9 5.424 1.725 0.112 0.652 1.000 0.250 CB 0.868 Z: 6 3.308 1.393 1.195 0.761 0.600 0.400 CB 0.639 Z: 6 3.737 1.706 0.387 0.409 0.800 0.400 CB 0.972 3 residues pruned to eliminate duplicates Z: 9 9.543 1.799 0.500 0.593 0.875 0.625 CB 1.307 9 residues pruned to eliminate duplicates Z: 12 5.347 1.923 0.094 0.355 0.636 0.273 O 1.410 12 residues pruned to eliminate duplicates 6 1.975 1.327 0.488 0.550 0.600 0.600 CB 0.710 ? Z: 10 3.307 1.540 0.316 0.247 0.667 0.222 CB 1.091 Z: 11 11.448 1.763 0.569 0.790 0.900 0.600 CB 1.127 11 residues pruned to eliminate duplicates Z: 11 6.393 1.752 0.099 0.400 0.900 0.700 CB 1.297 10 residues pruned to eliminate duplicates Z: 8 5.798 1.633 0.338 0.685 0.714 0.429 CB 1.185 Z: 7 3.280 1.544 0.357 0.466 0.833 0.667 CB 0.794 Z: 13 18.616 1.841 0.528 0.864 0.917 0.667 N 1.528 13 residues pruned to eliminate duplicates Z: 10 3.470 1.577 0.177 0.518 0.667 0.444 CB 0.918 10 residues pruned to eliminate duplicates Z: 18 9.079 1.885 0.260 0.401 0.824 0.412 CB 1.250 6 residues pruned to eliminate duplicates Z: 14 7.237 1.737 0.102 0.367 0.923 0.308 N 1.309 22 residues pruned to eliminate duplicates Z: 7 2.588 1.709 0.077 0.505 0.667 0.500 CB 0.856 7 residues pruned to eliminate duplicates Z: 15 11.108 1.903 0.354 0.478 0.929 0.571 CB 1.269 15 residues pruned to eliminate duplicates Z: 7 5.517 1.709 0.337 0.687 0.833 0.833 CB 0.996 Z: 13 9.882 1.676 0.396 0.578 0.833 0.583 CB 1.357 12 residues pruned to eliminate duplicates Z: 9 6.483 1.745 0.573 0.554 0.750 0.750 N 1.057 Z: 14 8.442 1.787 0.492 0.900 0.923 0.846 CB 0.679 Z: 7 2.035 1.459 -0.089 0.503 0.667 0.500 N 0.934 7 residues pruned to eliminate duplicates Z: 9 4.348 1.519 0.544 0.333 0.625 0.375 CB 1.258 9 1.404 1.259 0.241 0.185 0.625 0.375 CB 0.742 ? Z: 6 5.898 1.775 0.363 0.831 1.000 0.600 CB 0.819 6 residues pruned to eliminate duplicates Z: 12 4.961 1.787 0.092 0.309 0.818 0.455 CB 1.158 Z: 10 3.589 1.663 0.597 0.177 0.667 0.333 N 0.998 Z: 8 2.842 1.549 0.303 0.224 0.714 0.429 CB 1.030 Z: 11 12.298 1.724 0.260 0.742 1.000 0.600 N 1.441 11 residues pruned to eliminate duplicates Z: 17 18.379 1.905 0.608 0.833 0.875 0.688 CB 1.286 17 residues pruned to eliminate duplicates Z: 6 8.403 1.973 0.536 0.733 1.000 0.800 CB 1.006 6 residues pruned to eliminate duplicates Z: 15 9.068 1.794 0.258 0.464 0.929 0.571 CB 1.200 22 residues pruned to eliminate duplicates Z: 8 2.522 1.630 0.358 0.600 1.000 0.857 CB 0.391 Z: 14 14.542 1.814 0.631 0.682 1.000 0.846 CB 1.154 15 residues pruned to eliminate duplicates Z: 12 15.878 1.788 0.485 0.904 1.000 0.727 CB 1.285 12 residues pruned to eliminate duplicates Z: 16 9.821 1.789 0.305 0.442 0.867 0.400 CB 1.329 16 residues pruned to eliminate duplicates Z: 11 11.140 1.836 0.517 0.850 0.900 0.700 CB 1.041 11 residues pruned to eliminate duplicates Z: 9 5.105 1.785 0.011 0.773 0.750 0.625 CB 1.048 6 residues pruned to eliminate duplicates Z: 13 14.390 1.825 0.632 0.851 0.917 0.667 CB 1.126 14 residues pruned to eliminate duplicates Z: 11 9.784 1.980 0.436 0.681 0.800 0.500 CB 1.153 11 residues pruned to eliminate duplicates Z: 8 2.571 1.603 0.458 0.758 0.857 0.429 CB 0.386 Z: 13 11.168 1.900 0.417 0.708 0.667 0.583 CB 1.488 12 residues pruned to eliminate duplicates Z: 7 10.690 1.844 0.389 0.712 1.000 0.833 CB 1.406 Z: 12 9.850 1.862 0.327 0.796 0.727 0.636 CB 1.276 12 residues pruned to eliminate duplicates Z: 8 7.384 2.040 0.232 0.562 0.714 0.571 CB 1.465 8 residues pruned to eliminate duplicates 6 1.094 1.913 0.808 0.745 0.800 0.600 CB 0.142 ? Z: 9 4.204 1.547 0.325 0.455 0.625 0.500 O 1.215 Z: 12 9.860 1.700 0.462 0.606 1.000 0.545 CB 1.082 12 residues pruned to eliminate duplicates Z: 6 2.009 1.468 0.080 0.458 0.600 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 7 4.310 1.866 0.105 0.786 1.000 0.500 CB 0.664 6 residues pruned to eliminate duplicates Z: 6 4.998 1.667 0.845 0.441 0.800 0.400 N 0.965 Z: 16 14.033 1.916 0.367 0.780 0.867 0.600 CB 1.248 15 residues pruned to eliminate duplicates Z: 7 2.972 1.579 0.196 0.774 0.833 0.667 CB 0.605 Z: 13 18.405 1.920 0.457 0.882 1.000 0.750 CB 1.374 13 residues pruned to eliminate duplicates Z: 7 16.288 1.787 1.079 0.725 1.000 0.500 N 1.461 Z: 16 16.852 1.794 0.754 0.659 0.933 0.600 CB 1.278 16 residues pruned to eliminate duplicates Z: 8 3.734 1.662 0.344 0.461 0.571 0.286 N 1.151 Z: 13 11.968 1.707 0.611 0.725 0.833 0.583 CB 1.232 13 residues pruned to eliminate duplicates 6 1.393 1.325 0.241 0.410 0.600 0.200 N 0.694 ? Z: 7 3.145 1.663 0.162 0.634 1.000 0.667 CB 0.586 7 residues pruned to eliminate duplicates Z: 17 20.628 1.870 0.726 0.835 0.938 0.562 CB 1.277 17 residues pruned to eliminate duplicates Z: 6 5.965 1.914 0.389 0.830 1.000 1.000 CB 0.754 Z: 6 3.134 1.785 -0.200 0.419 1.000 0.400 CB 1.069 Z: 6 7.733 2.037 0.411 0.806 1.000 0.600 CB 0.921 6 residues pruned to eliminate duplicates Z: 10 7.512 1.969 0.157 0.922 1.000 1.000 CB 0.772 Z: 7 2.596 1.363 0.042 0.491 0.833 0.500 CB 0.903 7 residues pruned to eliminate duplicates 6 1.468 1.142 0.718 0.296 0.600 0.400 C 0.701 ? Z: 8 5.272 1.882 -0.114 0.886 1.000 1.000 CB 0.863 6 residues pruned to eliminate duplicates Z: 8 4.111 1.552 0.418 0.298 0.714 0.571 N 1.238 8 residues pruned to eliminate duplicates Z: 6 3.055 1.358 0.352 0.384 1.000 0.600 C 0.843 Z: 8 4.716 1.684 0.362 0.360 0.857 0.429 CB 1.055 6 1.643 1.487 0.252 0.424 0.800 0.600 N 0.534 ? Z: 9 2.420 1.625 0.075 0.318 0.750 0.500 CB 0.798 Z: 10 9.511 1.671 0.454 0.658 0.889 0.667 CB 1.267 17 residues pruned to eliminate duplicates Z: 6 4.283 1.629 0.232 0.372 0.800 0.200 N 1.369 Z: 9 3.600 1.461 0.464 0.558 0.750 0.250 CB 0.750 Z: 8 13.162 1.755 0.653 0.780 1.000 0.714 CB 1.340 6 residues pruned to eliminate duplicates Z: 6 6.230 1.749 0.788 0.607 0.800 0.600 CB 1.006 6 residues pruned to eliminate duplicates Z: 8 4.136 1.547 0.125 0.412 0.857 0.571 N 1.150 Z: 11 16.209 1.927 0.275 0.926 1.000 0.900 CB 1.463 11 residues pruned to eliminate duplicates Z: 17 11.078 1.830 0.231 0.646 1.000 0.688 CB 1.073 16 residues pruned to eliminate duplicates Z: 11 11.053 1.826 0.410 0.513 0.900 0.600 CB 1.488 11 residues pruned to eliminate duplicates Z: 9 4.531 1.497 0.550 0.534 0.750 0.625 CB 0.890 Z: 14 18.691 1.804 0.388 0.900 1.000 1.000 O 1.479 14 residues pruned to eliminate duplicates Z: 8 10.930 1.553 0.548 0.800 1.000 0.857 O 1.322 6 residues pruned to eliminate duplicates Z: 9 4.626 1.642 0.145 0.585 0.750 0.750 CB 1.070 14 residues pruned to eliminate duplicates Z: 6 2.398 1.404 -0.014 0.583 0.800 0.600 CB 0.894 Z: 7 2.115 1.387 0.663 0.210 0.500 0.500 N 1.055 6 1.995 1.397 0.062 0.464 0.600 0.400 CB 1.040 ? Z: 10 12.840 1.895 0.252 0.848 1.000 0.667 CB 1.339 10 residues pruned to eliminate duplicates Z: 10 9.647 1.741 0.537 0.684 0.889 0.556 CB 1.142 Z: 7 10.098 2.094 0.689 0.861 1.000 0.833 CB 0.856 8 residues pruned to eliminate duplicates Z: 10 6.153 1.574 0.760 0.827 0.889 0.667 CB 0.628 10 residues pruned to eliminate duplicates Z: 9 5.945 1.664 0.782 0.811 0.875 0.625 CB 0.618 9 residues pruned to eliminate duplicates Z: 8 4.297 1.708 0.014 0.361 1.000 0.429 CB 1.089 Z: 8 5.299 1.716 0.243 0.645 1.000 0.571 CB 0.820 9 residues pruned to eliminate duplicates Z: 12 8.236 1.815 0.027 0.534 0.909 0.727 CB 1.418 12 residues pruned to eliminate duplicates Z: 6 3.629 1.674 0.031 0.775 0.800 0.600 N 0.921 Z: 10 4.195 1.600 0.090 0.255 1.000 0.556 CB 1.062 Z: 12 3.415 1.655 0.047 0.133 0.727 0.545 CB 1.291 12 residues pruned to eliminate duplicates Z: 8 2.441 1.473 0.040 0.406 0.714 0.429 CB 0.931 Z: 15 19.024 1.919 0.678 0.844 1.000 0.786 CB 1.174 15 residues pruned to eliminate duplicates Z: 8 7.648 1.910 0.078 0.709 0.857 0.714 CB 1.354 8 residues pruned to eliminate duplicates Z: 6 4.247 1.538 0.571 0.515 0.800 0.600 CB 0.968 Z: 6 2.398 1.578 0.474 0.268 0.600 0.400 CB 1.001 Z: 9 4.851 1.876 0.161 0.571 0.875 0.375 CB 0.841 Z: 6 3.931 1.300 0.600 0.532 1.000 0.600 N 0.819 Z: 7 4.964 1.718 0.505 0.664 0.833 0.667 CB 0.808 7 residues pruned to eliminate duplicates Z: 7 4.830 1.810 0.201 0.720 0.833 0.667 CB 0.892 7 residues pruned to eliminate duplicates Z: 12 18.110 1.970 0.253 0.886 1.000 0.818 O 1.597 12 residues pruned to eliminate duplicates Z: 10 3.878 1.333 0.333 0.392 0.778 0.556 O 1.048 Z: 13 2.861 1.722 0.381 0.172 0.583 0.250 CB 0.886 Z: 10 7.478 1.880 0.557 0.870 0.889 0.778 CB 0.700 9 residues pruned to eliminate duplicates Z: 7 3.508 1.157 0.498 0.661 0.833 0.500 CA 0.854 6 1.526 1.507 -0.280 0.409 0.800 0.400 CB 0.865 ? 6 1.733 1.189 0.841 0.614 0.600 0.400 CB 0.530 ? Z: 10 7.922 2.010 0.393 0.546 0.667 0.222 CB 1.353 10 residues pruned to eliminate duplicates Z: 10 6.692 1.803 0.539 0.415 0.778 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 12 6.664 1.790 0.272 0.599 0.636 0.273 N 1.262 18 residues pruned to eliminate duplicates Z: 7 4.772 1.601 0.304 0.537 1.000 0.667 CB 0.900 Z: 11 6.204 1.778 0.413 0.363 0.800 0.300 CB 1.132 11 residues pruned to eliminate duplicates Z: 15 7.940 1.871 0.026 0.538 0.857 0.571 CB 1.243 11 residues pruned to eliminate duplicates Z: 8 4.654 1.499 0.325 0.476 0.857 0.429 CB 1.059 6 residues pruned to eliminate duplicates Z: 9 5.911 1.667 0.123 0.542 0.875 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 10 14.431 1.973 0.545 0.833 0.778 0.333 CB 1.522 10 residues pruned to eliminate duplicates Z: 18 5.467 1.681 0.454 0.230 0.706 0.235 CB 1.052 18 residues pruned to eliminate duplicates Z: 6 2.708 1.659 0.261 0.326 0.600 0.400 CB 1.167 Z: 6 5.010 1.821 0.068 0.650 0.800 0.600 CB 1.252 Z: 7 2.319 1.622 0.227 0.282 0.833 0.333 CB 0.729 7 residues pruned to eliminate duplicates Z: 16 4.033 1.512 -0.070 0.312 0.867 0.333 CB 1.052 6 1.916 1.608 0.075 0.542 1.000 0.800 CB 0.476 ? Z: 10 5.299 1.617 0.322 0.446 0.778 0.333 CB 1.123 Z: 7 4.097 1.394 0.339 0.593 0.833 0.500 CB 0.984 Z: 10 8.658 1.440 0.478 0.761 1.000 0.556 CB 1.076 10 residues pruned to eliminate duplicates Z: 10 6.625 1.577 0.364 0.397 0.889 0.667 CB 1.288 Z: 9 4.873 1.856 0.461 0.514 0.750 0.750 CB 0.835 Z: 7 4.688 1.823 0.290 0.404 0.833 0.833 CB 1.080 Z: 9 3.302 1.454 0.208 0.477 0.875 0.500 N 0.778 Z: 7 10.401 1.960 0.740 0.426 1.000 0.500 N 1.344 7 residues pruned to eliminate duplicates Z: 12 7.490 1.704 0.398 0.466 0.818 0.545 CB 1.199 12 residues pruned to eliminate duplicates Z: 7 6.596 1.479 0.714 0.691 0.833 0.667 CB 1.071 Z: 8 2.373 1.389 0.333 0.277 0.571 0.429 N 1.092 Z: 7 2.989 1.720 0.075 0.355 0.667 0.333 CB 1.157 7 residues pruned to eliminate duplicates Z: 11 6.895 1.587 0.437 0.390 0.900 0.500 N 1.193 11 residues pruned to eliminate duplicates Z: 9 7.187 1.697 0.181 0.668 1.000 0.500 CB 1.085 Z: 8 3.949 1.632 0.292 0.335 0.857 0.571 CB 0.989 Z: 6 3.946 1.482 0.195 0.598 0.800 0.600 N 1.135 Z: 6 2.100 1.102 0.348 0.465 0.800 0.600 N 0.819 Z: 7 7.212 1.916 0.173 0.825 0.833 0.500 CB 1.187 7 residues pruned to eliminate duplicates Z: 13 6.099 1.777 0.777 0.449 0.667 0.583 CB 0.881 13 residues pruned to eliminate duplicates Z: 14 5.757 1.538 0.297 0.485 0.769 0.462 CB 1.056 12 residues pruned to eliminate duplicates Z: 6 3.155 1.498 0.031 0.525 0.800 0.600 O 1.115 Z: 8 5.370 1.654 0.819 0.487 1.000 0.714 CB 0.684 8 residues pruned to eliminate duplicates Z: 17 10.664 1.744 0.301 0.530 0.938 0.500 CB 1.217 18 residues pruned to eliminate duplicates Z: 11 5.572 1.669 0.449 0.488 0.800 0.600 CB 0.921 11 residues pruned to eliminate duplicates Z: 6 3.227 1.131 0.658 0.659 0.800 0.800 CB 0.830 Z: 16 9.897 1.833 0.239 0.549 0.800 0.667 CB 1.342 16 residues pruned to eliminate duplicates Z: 9 11.994 1.883 0.669 0.683 0.875 0.500 N 1.303 9 residues pruned to eliminate duplicates Z: 9 2.816 1.445 0.075 0.326 0.875 0.375 CB 0.886 Z: 7 2.398 1.185 0.198 0.816 0.833 0.833 N 0.629 Z: 6 4.852 1.806 0.204 0.615 1.000 0.600 CB 0.895 5 residues pruned to eliminate duplicates Z: 7 3.651 1.664 0.606 0.492 0.833 0.333 CB 0.675 7 residues pruned to eliminate duplicates Z: 6 2.781 1.555 0.559 0.314 0.600 0.400 CA 1.051 Z: 6 3.173 1.420 0.478 0.393 0.600 0.400 CB 1.262 Z: 7 2.237 1.194 0.425 0.246 0.833 0.500 CB 0.863 Z: 13 7.390 1.493 0.285 0.796 0.917 0.500 CB 0.936 13 residues pruned to eliminate duplicates Z: 6 9.245 1.774 0.873 0.619 0.800 0.800 O 1.390 12 residues pruned to eliminate duplicates 7 1.692 1.417 0.243 0.249 0.500 0.333 O 1.047 ? Z: 9 2.938 1.623 0.538 0.189 0.625 0.375 C 0.966 Z: 6 4.021 1.339 0.682 0.508 0.800 0.400 O 0.990 Z: 8 4.513 1.710 0.297 0.706 0.857 0.857 CB 0.744 8 residues pruned to eliminate duplicates 6 1.952 1.546 0.218 0.299 0.800 0.600 CB 0.725 ? 7 1.960 1.430 0.048 0.376 0.667 0.500 CB 0.914 ? Z: 11 4.725 1.541 0.494 0.324 0.600 0.300 N 1.312 9 residues pruned to eliminate duplicates Z: 8 5.989 1.839 0.744 0.471 0.714 0.714 CB 1.018 13 residues pruned to eliminate duplicates Z: 7 3.779 1.371 0.981 0.223 0.833 0.167 CB 0.943 Z: 12 9.356 1.883 -0.080 0.864 0.909 0.818 CB 1.313 12 residues pruned to eliminate duplicates Z: 15 7.961 1.734 0.430 0.374 0.786 0.429 CB 1.250 25 residues pruned to eliminate duplicates Z: 12 4.259 1.486 0.642 0.443 0.636 0.455 CB 0.877 8 residues pruned to eliminate duplicates 6 1.034 1.283 0.706 0.280 0.400 0.400 CB 0.677 ? Z: 13 8.466 1.972 0.233 0.556 0.917 0.750 CB 1.039 13 residues pruned to eliminate duplicates Z: 7 2.520 1.404 0.436 0.530 0.667 0.500 CB 0.743 Z: 9 4.396 1.631 0.121 0.373 0.750 0.500 O 1.299 Z: 14 9.730 1.834 0.286 0.578 0.923 0.615 CB 1.150 14 residues pruned to eliminate duplicates Z: 7 3.690 1.671 0.632 0.329 1.000 0.500 N 0.666 6 1.557 1.265 0.317 0.539 0.800 0.800 CB 0.503 ? Z: 8 2.246 1.451 -0.054 0.373 0.857 0.429 N 0.827 8 residues pruned to eliminate duplicates Z: 9 6.196 1.806 0.129 0.402 0.875 0.250 N 1.361 10 residues pruned to eliminate duplicates Z: 17 5.467 1.651 0.379 0.273 0.750 0.250 CB 1.035 8 residues pruned to eliminate duplicates Z: 6 3.846 1.470 0.538 0.422 0.800 0.600 CB 1.032 7 1.409 1.673 0.056 0.577 0.500 0.500 CB 0.605 ? Z: 6 4.723 1.393 0.809 0.420 0.800 0.600 CB 1.139 Z: 7 2.400 1.560 -0.191 0.650 0.833 0.500 CB 0.809 Z: 10 4.840 1.584 0.542 0.440 0.778 0.667 O 0.903 Z: 7 3.209 1.455 0.322 0.394 0.833 0.500 CB 0.914 Using tripeptides from previous cycle as seeds Z: 9 6.691 1.564 0.142 0.763 1.000 0.500 CB 1.049 7 residues pruned to eliminate duplicates Z: 8 3.764 1.775 -0.053 0.642 0.714 0.571 CB 1.038 8 residues pruned to eliminate duplicates Z: 9 4.993 1.614 0.218 0.741 0.625 0.625 N 1.158 9 residues pruned to eliminate duplicates Z: 6 4.470 1.667 0.356 0.709 0.800 0.800 CB 0.914 6 residues pruned to eliminate duplicates Z: 6 2.491 1.455 -0.060 0.625 1.000 0.600 N 0.724 6 residues pruned to eliminate duplicates Z: 9 5.143 1.651 -0.036 0.626 0.875 0.375 N 1.160 9 residues pruned to eliminate duplicates Z: 11 5.993 1.737 0.489 0.327 0.800 0.300 CB 1.108 11 residues pruned to eliminate duplicates Z: 7 7.252 1.932 0.573 0.298 0.833 0.500 CB 1.464 9 residues pruned to eliminate duplicates Z: 6 4.846 1.639 0.109 0.495 1.000 0.600 CB 1.198 4 residues pruned to eliminate duplicates Z: 6 6.083 1.682 0.388 0.422 1.000 0.800 N 1.265 6 residues pruned to eliminate duplicates Z: 6 2.531 1.620 -0.116 0.469 0.800 0.600 CB 1.020 6 residues pruned to eliminate duplicates Z: 10 7.272 1.912 0.109 0.508 1.000 0.333 CB 1.133 8 residues pruned to eliminate duplicates Z: 6 4.190 1.428 0.749 0.367 0.800 0.400 N 1.082 Z: 7 4.640 1.499 0.753 0.218 0.833 0.333 N 1.205 6 residues pruned to eliminate duplicates Z: 7 4.000 1.694 0.779 0.150 0.667 0.500 CB 1.252 7 residues pruned to eliminate duplicates Z: 10 10.955 1.964 0.738 0.463 0.889 0.333 O 1.250 10 residues pruned to eliminate duplicates Z: 16 9.366 1.871 0.250 0.494 0.933 0.600 CB 1.114 16 residues pruned to eliminate duplicates Z: 17 10.545 1.817 0.347 0.525 0.812 0.625 CB 1.294 17 residues pruned to eliminate duplicates Z: 14 6.018 1.897 0.042 0.214 0.846 0.308 CB 1.398 14 residues pruned to eliminate duplicates Z: 7 13.154 1.912 0.690 0.736 0.833 0.833 CB 1.614 8 residues pruned to eliminate duplicates 6 1.925 1.563 0.179 0.287 0.800 0.400 CB 0.741 ? Z: 6 2.731 1.551 0.166 0.271 0.800 0.200 CB 1.095 8 residues pruned to eliminate duplicates Z: 6 3.040 1.718 0.477 0.257 0.800 0.000 CB 0.885 6 residues pruned to eliminate duplicates Z: 11 6.858 1.930 -0.068 0.354 0.900 0.600 CB 1.569 11 residues pruned to eliminate duplicates Z: 13 8.349 1.847 0.159 0.385 0.833 0.583 CB 1.527 12 residues pruned to eliminate duplicates Z: 6 4.304 1.380 0.773 0.371 0.800 0.600 CA 1.129 6 residues pruned to eliminate duplicates Z: 13 6.898 1.755 0.318 0.373 0.667 0.500 O 1.479 13 residues pruned to eliminate duplicates Z: 6 3.655 1.906 0.213 0.384 0.600 0.600 O 1.333 6 residues pruned to eliminate duplicates Z: 13 7.728 1.788 0.293 0.399 0.833 0.667 N 1.289 13 residues pruned to eliminate duplicates Z: 11 8.629 1.960 0.169 0.464 0.800 0.700 CB 1.545 12 residues pruned to eliminate duplicates Z: 9 13.561 1.964 0.708 0.803 0.750 0.375 CB 1.462 15 residues pruned to eliminate duplicates Z: 11 18.543 1.902 0.743 0.890 1.000 0.800 CB 1.272 13 residues pruned to eliminate duplicates Z: 11 17.770 1.842 0.765 0.859 1.000 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 11 13.997 1.865 0.852 0.834 0.800 0.400 CB 1.200 11 residues pruned to eliminate duplicates Z: 10 10.893 1.986 0.515 0.714 0.778 0.556 CB 1.278 10 residues pruned to eliminate duplicates Z: 8 6.309 1.621 0.385 0.588 0.714 0.714 CB 1.367 8 residues pruned to eliminate duplicates Z: 9 7.292 1.984 0.410 0.785 0.750 0.500 CB 0.956 9 residues pruned to eliminate duplicates Z: 9 8.862 1.873 0.839 0.839 0.750 0.625 CB 0.906 9 residues pruned to eliminate duplicates Z: 9 8.645 1.851 0.628 0.848 0.875 0.625 CB 0.860 9 residues pruned to eliminate duplicates Z: 9 4.203 1.617 0.292 0.325 0.875 0.375 CB 0.985 8 residues pruned to eliminate duplicates Z: 6 4.022 1.592 0.463 0.327 1.000 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 14 10.432 1.859 0.346 0.560 0.769 0.462 CB 1.418 14 residues pruned to eliminate duplicates Z: 17 11.036 1.863 0.357 0.419 0.875 0.312 CB 1.358 17 residues pruned to eliminate duplicates Z: 17 8.379 1.814 0.323 0.238 0.875 0.188 CB 1.352 17 residues pruned to eliminate duplicates Z: 16 8.926 1.884 0.429 0.426 0.733 0.600 CB 1.261 16 residues pruned to eliminate duplicates Z: 11 14.439 1.958 0.650 0.590 1.000 0.600 CB 1.297 13 residues pruned to eliminate duplicates Z: 6 3.231 1.522 0.397 0.302 0.800 0.200 CB 1.059 6 residues pruned to eliminate duplicates Z: 13 7.109 1.684 0.638 0.465 0.917 0.583 CB 0.841 11 residues pruned to eliminate duplicates Z: 7 3.245 1.569 0.165 0.420 0.667 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 14 16.672 1.857 0.660 0.710 1.000 0.615 CB 1.240 16 residues pruned to eliminate duplicates Z: 6 6.262 1.625 0.929 0.287 0.800 0.400 CB 1.419 6 residues pruned to eliminate duplicates Z: 14 13.873 1.835 0.811 0.684 0.846 0.692 CB 1.155 14 residues pruned to eliminate duplicates Z: 14 11.763 1.873 0.455 0.561 0.923 0.385 CB 1.222 14 residues pruned to eliminate duplicates Z: 13 8.728 1.873 0.331 0.392 0.917 0.417 CB 1.235 13 residues pruned to eliminate duplicates Z: 15 10.586 1.851 0.365 0.535 0.857 0.643 CB 1.262 15 residues pruned to eliminate duplicates Z: 15 8.455 1.833 0.457 0.416 0.786 0.357 CB 1.175 15 residues pruned to eliminate duplicates Z: 8 3.089 1.527 0.367 0.224 0.857 0.571 CB 0.901 Z: 6 2.657 1.355 0.760 0.109 0.800 0.400 CB 1.023 5 residues pruned to eliminate duplicates 7 1.502 1.342 0.395 0.201 0.667 0.167 CB 0.700 ? Z: 6 9.208 1.942 0.278 0.599 1.000 0.600 N 1.509 6 residues pruned to eliminate duplicates Z: 8 6.132 1.834 0.272 0.540 0.857 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 13 7.307 1.584 0.649 0.310 0.833 0.333 CB 1.197 9 residues pruned to eliminate duplicates Z: 8 7.885 1.498 0.745 0.690 0.857 0.429 O 1.117 Z: 6 2.466 1.295 0.359 0.284 0.800 0.400 N 0.999 6 residues pruned to eliminate duplicates Z: 11 6.216 1.839 0.206 0.348 0.800 0.100 N 1.307 11 residues pruned to eliminate duplicates Z: 7 3.895 1.830 0.219 0.373 0.833 0.167 CB 0.980 7 residues pruned to eliminate duplicates Z: 17 6.842 1.772 0.264 0.345 0.688 0.188 N 1.314 17 residues pruned to eliminate duplicates Z: 10 4.806 1.969 0.209 0.324 0.556 0.111 CB 1.469 10 residues pruned to eliminate duplicates Z: 14 7.623 1.804 0.340 0.487 0.692 0.385 CB 1.279 14 residues pruned to eliminate duplicates Z: 18 8.046 1.863 0.319 0.360 0.765 0.471 CB 1.208 18 residues pruned to eliminate duplicates Z: 14 6.338 1.675 0.444 0.379 0.769 0.154 N 1.075 11 residues pruned to eliminate duplicates Z: 7 4.908 1.842 0.310 0.467 0.667 0.333 N 1.288 7 residues pruned to eliminate duplicates Z: 19 7.376 1.903 0.254 0.309 0.722 0.333 CB 1.247 19 residues pruned to eliminate duplicates Z: 13 7.433 1.782 0.179 0.363 0.917 0.583 CB 1.291 12 residues pruned to eliminate duplicates Z: 7 10.642 1.685 0.679 0.601 1.000 0.333 CB 1.395 13 residues pruned to eliminate duplicates Z: 7 7.838 1.350 0.584 0.852 1.000 0.667 N 1.107 7 residues pruned to eliminate duplicates Z: 26 10.129 1.755 0.414 0.368 0.800 0.400 CB 1.176 26 residues pruned to eliminate duplicates Z: 25 10.056 1.814 0.372 0.393 0.750 0.333 CB 1.231 25 residues pruned to eliminate duplicates Z: 10 12.426 1.993 0.244 0.731 1.000 0.667 CB 1.357 10 residues pruned to eliminate duplicates Z: 12 8.903 1.820 0.307 0.520 0.818 0.364 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 11.748 1.877 0.441 0.822 1.000 0.667 CB 1.096 13 residues pruned to eliminate duplicates Z: 9 12.485 2.020 0.327 0.794 1.000 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 9 12.153 1.930 0.505 0.856 1.000 0.875 CB 1.091 9 residues pruned to eliminate duplicates Z: 14 12.713 1.826 0.215 0.869 1.000 0.769 CB 1.161 10 residues pruned to eliminate duplicates Z: 13 12.078 1.894 0.402 0.817 0.917 0.750 CB 1.087 13 residues pruned to eliminate duplicates Z: 9 6.399 1.700 0.519 0.737 0.875 0.750 CB 0.810 9 residues pruned to eliminate duplicates Z: 12 13.864 1.916 0.638 0.826 1.000 0.909 CB 1.005 13 residues pruned to eliminate duplicates Z: 13 14.876 1.878 0.646 0.840 0.917 0.750 CB 1.131 13 residues pruned to eliminate duplicates Z: 11 3.650 1.553 0.526 0.325 0.800 0.400 CB 0.738 9 residues pruned to eliminate duplicates Z: 14 15.517 1.863 0.725 0.836 0.923 0.462 CB 1.086 15 residues pruned to eliminate duplicates Z: 14 14.667 1.845 0.396 0.857 1.000 1.000 CB 1.164 14 residues pruned to eliminate duplicates Z: 20 12.917 1.636 0.565 0.772 1.000 0.526 CB 0.910 14 residues pruned to eliminate duplicates Z: 7 9.537 1.817 0.729 0.608 0.833 0.167 CB 1.342 Z: 8 5.288 1.519 0.682 0.412 0.857 0.714 O 1.001 8 residues pruned to eliminate duplicates Z: 6 7.205 1.726 0.820 0.593 0.800 0.600 O 1.173 6 residues pruned to eliminate duplicates Z: 6 6.965 1.831 0.614 0.666 0.800 0.400 CB 1.129 14 residues pruned to eliminate duplicates Z: 7 4.426 1.722 0.225 0.279 0.833 0.167 CB 1.320 Z: 17 9.024 1.842 0.204 0.498 0.875 0.438 CB 1.165 28 residues pruned to eliminate duplicates Z: 6 5.719 1.857 0.352 0.385 1.000 0.800 CB 1.151 6 residues pruned to eliminate duplicates Z: 16 7.969 1.900 0.063 0.512 0.933 0.533 CB 1.078 16 residues pruned to eliminate duplicates Z: 17 5.656 1.795 0.245 0.434 0.688 0.562 CB 0.986 17 residues pruned to eliminate duplicates Z: 16 6.983 1.924 0.194 0.409 0.867 0.600 CB 0.997 16 residues pruned to eliminate duplicates Z: 9 6.386 1.940 0.272 0.545 0.875 0.375 CB 1.000 9 residues pruned to eliminate duplicates Z: 9 7.701 2.018 0.061 0.510 0.875 0.625 CB 1.440 9 residues pruned to eliminate duplicates Z: 13 8.785 1.926 0.430 0.542 0.750 0.500 CB 1.179 13 residues pruned to eliminate duplicates Z: 8 9.070 2.031 0.124 0.608 1.000 0.857 CB 1.355 8 residues pruned to eliminate duplicates Z: 25 12.412 1.758 0.467 0.444 0.833 0.542 CB 1.249 25 residues pruned to eliminate duplicates Z: 15 10.617 2.019 0.115 0.519 0.929 0.429 CB 1.331 15 residues pruned to eliminate duplicates Z: 16 8.388 1.989 0.136 0.400 0.867 0.533 CB 1.228 17 residues pruned to eliminate duplicates Z: 7 5.508 1.482 0.560 0.575 0.833 0.500 N 1.086 7 residues pruned to eliminate duplicates Z: 22 9.101 1.857 0.278 0.366 0.857 0.524 CB 1.128 22 residues pruned to eliminate duplicates Z: 7 7.298 1.813 0.667 0.375 1.000 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 12.995 2.117 0.537 0.647 1.000 0.800 N 1.558 6 residues pruned to eliminate duplicates Z: 14 21.464 2.022 0.791 0.732 0.846 0.615 CB 1.576 15 residues pruned to eliminate duplicates Z: 13 21.111 2.056 0.548 0.781 1.000 0.750 CB 1.494 13 residues pruned to eliminate duplicates Z: 12 11.770 1.973 0.508 0.589 0.818 0.636 N 1.339 12 residues pruned to eliminate duplicates Z: 14 21.180 2.003 0.812 0.722 0.923 0.538 CB 1.434 13 residues pruned to eliminate duplicates Z: 14 22.324 1.932 0.620 0.730 1.000 0.769 N 1.609 15 residues pruned to eliminate duplicates Z: 11 15.636 2.032 0.623 0.772 0.800 0.700 CB 1.474 11 residues pruned to eliminate duplicates Z: 18 16.292 1.826 0.531 0.658 0.941 0.706 CB 1.296 18 residues pruned to eliminate duplicates Z: 13 13.403 1.871 0.853 0.510 0.833 0.500 CB 1.325 13 residues pruned to eliminate duplicates Z: 14 21.156 2.019 0.849 0.679 0.846 0.538 CB 1.575 14 residues pruned to eliminate duplicates Z: 14 17.415 2.019 0.743 0.675 0.769 0.615 CB 1.519 14 residues pruned to eliminate duplicates Z: 16 15.424 1.914 0.620 0.577 0.800 0.600 CB 1.490 16 residues pruned to eliminate duplicates Z: 14 11.569 1.984 0.063 0.606 0.923 0.615 CB 1.490 15 residues pruned to eliminate duplicates Z: 17 20.768 1.988 0.560 0.791 0.938 0.812 CB 1.382 19 residues pruned to eliminate duplicates Z: 12 15.953 2.001 0.476 0.763 0.818 0.818 O 1.575 12 residues pruned to eliminate duplicates Z: 14 17.978 2.037 0.423 0.865 1.000 0.692 CB 1.259 14 residues pruned to eliminate duplicates Z: 18 18.150 2.008 0.436 0.719 0.941 0.647 CB 1.331 18 residues pruned to eliminate duplicates Z: 18 14.306 1.929 0.460 0.710 0.882 0.588 CB 1.154 17 residues pruned to eliminate duplicates Z: 15 20.003 2.010 0.378 0.920 1.000 0.571 CB 1.360 15 residues pruned to eliminate duplicates Z: 16 19.731 1.855 0.546 0.821 1.000 0.533 CB 1.345 18 residues pruned to eliminate duplicates Z: 17 19.632 1.954 0.569 0.868 1.000 0.625 CB 1.170 15 residues pruned to eliminate duplicates Z: 15 19.440 1.971 0.479 0.887 0.929 0.571 CB 1.384 15 residues pruned to eliminate duplicates Z: 15 16.483 2.023 0.403 0.864 1.000 0.714 CB 1.138 15 residues pruned to eliminate duplicates Z: 16 20.127 2.053 0.611 0.834 0.867 0.733 CB 1.360 16 residues pruned to eliminate duplicates Z: 16 14.582 2.018 0.455 0.710 0.867 0.467 CB 1.223 16 residues pruned to eliminate duplicates Z: 13 18.013 2.076 0.405 0.876 1.000 0.750 CB 1.296 13 residues pruned to eliminate duplicates Z: 19 17.748 2.007 0.528 0.676 0.889 0.611 CB 1.304 19 residues pruned to eliminate duplicates Z: 10 11.442 1.983 0.336 0.856 0.889 0.889 CB 1.195 10 residues pruned to eliminate duplicates Z: 17 15.835 2.013 0.435 0.755 0.812 0.688 CB 1.344 17 residues pruned to eliminate duplicates Z: 20 10.640 1.987 0.387 0.371 0.842 0.421 CB 1.208 20 residues pruned to eliminate duplicates Z: 9 8.969 2.037 0.294 0.356 0.875 0.250 N 1.606 9 residues pruned to eliminate duplicates Z: 17 11.957 2.015 0.308 0.464 0.812 0.375 CB 1.449 16 residues pruned to eliminate duplicates Z: 6 7.297 1.794 0.635 0.416 1.000 0.600 N 1.215 6 residues pruned to eliminate duplicates Z: 13 6.881 2.047 0.157 0.329 0.750 0.417 CB 1.349 13 residues pruned to eliminate duplicates Z: 12 10.933 2.053 0.689 0.399 0.818 0.455 CB 1.293 12 residues pruned to eliminate duplicates Z: 13 12.432 2.068 0.500 0.433 0.917 0.250 CB 1.352 13 residues pruned to eliminate duplicates Z: 18 10.924 1.991 0.408 0.448 0.765 0.294 CB 1.304 18 residues pruned to eliminate duplicates Z: 15 9.620 2.026 0.230 0.415 0.857 0.286 CB 1.316 15 residues pruned to eliminate duplicates Z: 18 13.203 2.071 0.440 0.389 0.882 0.529 CB 1.369 18 residues pruned to eliminate duplicates Z: 15 10.308 2.033 0.247 0.495 0.857 0.429 CB 1.275 15 residues pruned to eliminate duplicates Z: 16 7.311 1.847 0.097 0.369 0.733 0.267 CB 1.463 16 residues pruned to eliminate duplicates Z: 11 6.604 2.022 0.037 0.526 0.800 0.400 CB 1.214 11 residues pruned to eliminate duplicates Z: 13 6.545 1.927 0.047 0.480 0.833 0.250 CB 1.146 13 residues pruned to eliminate duplicates Z: 18 8.353 1.968 0.050 0.559 0.765 0.353 CB 1.211 18 residues pruned to eliminate duplicates Z: 17 8.675 2.055 0.182 0.448 0.750 0.375 CB 1.256 16 residues pruned to eliminate duplicates Z: 6 4.135 1.510 0.650 0.426 0.800 0.400 CB 1.001 Z: 7 3.100 1.558 0.183 0.364 0.833 0.667 CB 0.954 7 residues pruned to eliminate duplicates Z: 15 7.824 2.011 0.245 0.482 0.786 0.571 CB 1.083 15 residues pruned to eliminate duplicates Z: 14 9.273 2.058 0.134 0.598 0.846 0.462 CB 1.186 14 residues pruned to eliminate duplicates Z: 7 4.047 1.677 0.395 0.417 1.000 0.333 CB 0.770 7 residues pruned to eliminate duplicates Z: 6 6.505 1.790 0.571 0.322 1.000 0.200 CB 1.258 6 residues pruned to eliminate duplicates Z: 14 13.160 1.902 0.655 0.714 0.923 0.692 CB 1.035 14 residues pruned to eliminate duplicates Z: 24 19.026 1.979 0.665 0.553 0.913 0.565 CB 1.252 31 residues pruned to eliminate duplicates Z: 11 24.963 1.992 0.890 0.803 1.000 0.500 CB 1.609 11 residues pruned to eliminate duplicates Z: 17 18.892 2.086 0.398 0.589 0.938 0.688 CB 1.587 17 residues pruned to eliminate duplicates Z: 14 21.481 1.980 0.811 0.637 0.923 0.385 CB 1.583 14 residues pruned to eliminate duplicates Z: 21 18.022 1.973 0.556 0.603 0.900 0.650 CB 1.323 21 residues pruned to eliminate duplicates Z: 19 18.729 1.979 0.652 0.587 0.889 0.611 CB 1.398 19 residues pruned to eliminate duplicates Z: 26 18.280 1.969 0.482 0.518 0.920 0.480 CB 1.337 26 residues pruned to eliminate duplicates Z: 24 20.379 2.013 0.633 0.546 0.870 0.478 CB 1.421 25 residues pruned to eliminate duplicates Z: 12 22.797 1.962 0.595 0.819 1.000 0.727 N 1.665 12 residues pruned to eliminate duplicates Z: 22 16.873 2.029 0.482 0.536 0.952 0.429 CB 1.241 22 residues pruned to eliminate duplicates Z: 24 17.544 2.018 0.496 0.583 0.870 0.435 CB 1.287 24 residues pruned to eliminate duplicates Z: 21 18.617 2.063 0.509 0.564 0.850 0.650 CB 1.478 21 residues pruned to eliminate duplicates Z: 22 13.360 1.962 0.575 0.375 0.810 0.476 CB 1.332 22 residues pruned to eliminate duplicates Z: 8 5.435 1.912 0.254 0.459 0.857 0.286 CB 1.043 7 residues pruned to eliminate duplicates 6 1.872 1.655 0.506 0.507 0.600 0.400 CB 0.556 ? Z: 8 15.073 2.078 0.516 0.665 1.000 0.857 O 1.551 8 residues pruned to eliminate duplicates Z: 12 21.081 2.163 0.496 0.666 1.000 0.727 CB 1.685 12 residues pruned to eliminate duplicates Z: 8 11.252 1.830 0.515 0.782 0.857 0.571 N 1.396 8 residues pruned to eliminate duplicates Z: 16 16.198 2.056 0.275 0.578 0.933 0.600 N 1.587 16 residues pruned to eliminate duplicates Z: 13 14.306 2.130 0.264 0.611 0.917 0.667 CB 1.507 13 residues pruned to eliminate duplicates Z: 15 17.484 2.010 0.463 0.659 0.929 0.643 CB 1.477 15 residues pruned to eliminate duplicates Z: 17 14.123 2.008 0.546 0.547 0.812 0.562 CB 1.337 17 residues pruned to eliminate duplicates Z: 24 19.922 1.911 0.529 0.622 0.957 0.609 CB 1.325 21 residues pruned to eliminate duplicates Z: 15 14.488 1.838 0.429 0.849 0.929 0.714 CB 1.177 15 residues pruned to eliminate duplicates Z: 10 8.761 1.837 0.345 0.564 0.889 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 19 18.313 1.997 0.278 0.700 1.000 0.667 CB 1.410 19 residues pruned to eliminate duplicates Z: 19 20.356 2.006 0.438 0.737 0.944 0.778 CB 1.423 19 residues pruned to eliminate duplicates Z: 18 11.188 1.986 0.240 0.509 0.765 0.471 N 1.429 18 residues pruned to eliminate duplicates Z: 10 12.555 1.876 0.337 0.774 1.000 0.667 CB 1.310 11 residues pruned to eliminate duplicates Z: 14 9.813 1.671 0.438 0.711 0.923 0.769 CB 1.014 14 residues pruned to eliminate duplicates Z: 11 13.538 1.856 0.281 0.876 1.000 0.900 CB 1.309 10 residues pruned to eliminate duplicates Z: 12 14.242 1.754 0.665 0.823 0.909 0.727 CB 1.223 12 residues pruned to eliminate duplicates Z: 12 12.821 1.755 0.448 0.867 0.909 0.909 CB 1.223 12 residues pruned to eliminate duplicates Z: 10 12.790 1.874 0.425 0.763 1.000 0.889 CB 1.264 10 residues pruned to eliminate duplicates Z: 13 7.584 1.803 0.136 0.663 0.833 0.833 CB 1.103 13 residues pruned to eliminate duplicates Z: 12 8.859 1.775 0.236 0.684 0.909 0.636 CB 1.131 12 residues pruned to eliminate duplicates Z: 10 11.804 1.851 0.358 0.882 1.000 1.000 CB 1.132 10 residues pruned to eliminate duplicates Z: 7 4.070 1.669 0.025 0.478 0.833 0.500 CB 1.191 8 residues pruned to eliminate duplicates Z: 18 18.984 1.885 0.668 0.692 0.941 0.588 CB 1.305 20 residues pruned to eliminate duplicates Z: 16 20.491 1.931 0.726 0.680 1.000 0.667 CB 1.345 16 residues pruned to eliminate duplicates Z: 21 15.236 1.857 0.654 0.648 0.850 0.550 CB 1.136 19 residues pruned to eliminate duplicates Z: 14 15.574 1.953 0.798 0.712 0.846 0.538 CB 1.200 14 residues pruned to eliminate duplicates Z: 19 19.510 1.892 0.679 0.700 1.000 0.444 CB 1.206 19 residues pruned to eliminate duplicates Z: 14 21.460 1.953 1.057 0.753 0.923 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 19 16.532 1.885 0.653 0.700 1.000 0.778 CB 1.043 19 residues pruned to eliminate duplicates Z: 20 17.007 1.913 0.605 0.611 0.947 0.632 CB 1.207 20 residues pruned to eliminate duplicates Z: 20 18.455 1.819 0.744 0.645 0.947 0.737 CB 1.231 20 residues pruned to eliminate duplicates Z: 18 18.410 1.922 0.580 0.654 1.000 0.647 CB 1.274 18 residues pruned to eliminate duplicates Z: 14 14.718 1.954 0.526 0.682 1.000 0.692 CB 1.158 14 residues pruned to eliminate duplicates Z: 19 20.553 1.891 0.746 0.679 1.000 0.722 CB 1.244 18 residues pruned to eliminate duplicates Z: 13 19.905 1.990 0.730 0.844 1.000 0.833 CB 1.242 13 residues pruned to eliminate duplicates Z: 17 22.227 1.944 0.816 0.800 0.938 0.625 CB 1.292 17 residues pruned to eliminate duplicates Z: 10 7.743 1.610 0.673 0.612 0.778 0.667 N 1.108 10 residues pruned to eliminate duplicates Z: 14 11.674 1.682 0.492 0.777 0.923 0.692 O 1.094 14 residues pruned to eliminate duplicates Z: 10 8.975 1.699 0.494 0.646 1.000 0.556 N 1.028 10 residues pruned to eliminate duplicates Z: 14 12.553 1.771 0.303 0.754 1.000 0.615 CB 1.203 14 residues pruned to eliminate duplicates Z: 12 18.178 1.940 0.529 0.795 1.000 0.727 CB 1.427 12 residues pruned to eliminate duplicates Z: 15 13.098 1.754 0.606 0.693 0.857 0.643 CB 1.215 15 residues pruned to eliminate duplicates Z: 9 16.146 1.948 0.731 0.769 1.000 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 12 10.378 1.817 0.410 0.749 0.909 0.455 CB 1.075 12 residues pruned to eliminate duplicates Z: 12 14.226 1.867 0.483 0.781 1.000 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 10 13.069 1.917 0.764 0.738 0.778 0.333 N 1.338 10 residues pruned to eliminate duplicates Z: 12 16.415 1.883 0.585 0.873 1.000 0.636 N 1.208 12 residues pruned to eliminate duplicates Z: 12 12.424 1.810 0.478 0.775 1.000 0.727 CB 1.099 12 residues pruned to eliminate duplicates Z: 22 16.471 1.927 0.223 0.651 1.000 0.667 CB 1.325 46 residues pruned to eliminate duplicates Z: 8 4.204 1.637 0.441 0.356 0.857 0.429 CB 0.918 8 residues pruned to eliminate duplicates Z: 10 8.173 2.018 0.105 0.379 1.000 0.333 CB 1.391 11 residues pruned to eliminate duplicates Z: 17 16.399 1.878 0.410 0.741 1.000 0.625 CB 1.248 17 residues pruned to eliminate duplicates Z: 22 18.497 1.938 0.385 0.661 0.952 0.667 CB 1.359 23 residues pruned to eliminate duplicates Z: 16 19.286 1.759 0.656 0.849 1.000 0.733 CB 1.268 15 residues pruned to eliminate duplicates Z: 14 16.549 1.853 0.473 0.906 1.000 0.769 CB 1.196 14 residues pruned to eliminate duplicates Z: 17 15.695 1.943 0.404 0.623 0.938 0.438 CB 1.367 17 residues pruned to eliminate duplicates Z: 22 20.818 1.961 0.400 0.713 1.000 0.571 CB 1.365 22 residues pruned to eliminate duplicates Z: 14 18.892 1.885 0.575 0.910 1.000 0.846 CB 1.251 14 residues pruned to eliminate duplicates Z: 17 15.763 1.722 0.628 0.819 0.938 0.688 CB 1.137 17 residues pruned to eliminate duplicates Z: 21 19.946 1.937 0.463 0.727 1.000 0.650 CB 1.282 21 residues pruned to eliminate duplicates Z: 22 18.659 1.926 0.441 0.677 0.952 0.571 CB 1.308 22 residues pruned to eliminate duplicates Z: 22 17.879 1.893 0.426 0.705 0.952 0.619 CB 1.259 22 residues pruned to eliminate duplicates Z: 22 14.401 1.874 0.421 0.663 0.905 0.524 CB 1.121 22 residues pruned to eliminate duplicates Z: 22 15.952 1.923 0.393 0.674 0.857 0.619 CB 1.291 22 residues pruned to eliminate duplicates Z: 22 19.683 1.952 0.327 0.715 1.000 0.619 CB 1.364 22 residues pruned to eliminate duplicates Z: 15 12.626 1.908 0.196 0.584 1.000 0.357 CB 1.364 14 residues pruned to eliminate duplicates Z: 9 7.684 1.602 0.328 0.778 0.875 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 16 12.378 1.813 0.284 0.695 1.000 0.800 CB 1.149 16 residues pruned to eliminate duplicates Z: 8 9.386 1.582 0.585 0.873 0.857 0.714 N 1.202 8 residues pruned to eliminate duplicates Z: 8 9.365 1.569 0.583 0.812 1.000 0.714 N 1.086 8 residues pruned to eliminate duplicates Z: 16 12.903 1.930 0.241 0.692 0.867 0.667 CB 1.346 17 residues pruned to eliminate duplicates Z: 9 7.095 1.799 0.387 0.626 0.750 0.750 CB 1.190 9 residues pruned to eliminate duplicates Z: 13 8.676 1.927 0.064 0.492 0.917 0.333 CB 1.343 13 residues pruned to eliminate duplicates Z: 13 10.984 2.011 0.180 0.530 0.917 0.583 CB 1.415 13 residues pruned to eliminate duplicates Z: 12 8.961 1.992 0.180 0.523 0.818 0.455 CB 1.373 12 residues pruned to eliminate duplicates Z: 11 8.663 2.022 -0.012 0.615 0.900 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 14 8.642 1.906 0.213 0.482 0.846 0.385 CB 1.248 14 residues pruned to eliminate duplicates Z: 15 12.273 1.936 0.282 0.524 0.929 0.429 CB 1.389 15 residues pruned to eliminate duplicates Z: 9 6.129 1.927 0.239 0.488 0.750 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 13 9.763 1.721 0.401 0.626 0.917 0.417 CB 1.132 10 residues pruned to eliminate duplicates Z: 11 12.616 1.849 0.369 0.875 0.900 0.600 CB 1.274 14 residues pruned to eliminate duplicates Z: 10 9.418 1.811 0.689 0.901 0.889 0.889 CB 0.824 10 residues pruned to eliminate duplicates Z: 10 9.479 1.910 0.173 0.631 0.889 0.556 CB 1.402 10 residues pruned to eliminate duplicates Z: 7 6.936 1.938 0.136 0.693 0.833 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 8 9.750 2.058 0.147 0.726 0.857 0.714 CB 1.485 8 residues pruned to eliminate duplicates Z: 10 12.609 1.858 0.539 0.671 0.889 0.667 CB 1.411 10 residues pruned to eliminate duplicates Z: 15 12.499 1.778 0.482 0.634 0.857 0.500 CB 1.305 14 residues pruned to eliminate duplicates Z: 9 12.944 2.032 0.644 0.855 0.875 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 14 15.602 1.913 0.463 0.705 0.846 0.538 CB 1.517 15 residues pruned to eliminate duplicates Z: 11 10.495 1.954 0.345 0.648 0.800 0.500 CB 1.376 11 residues pruned to eliminate duplicates Z: 14 10.737 1.776 0.400 0.527 0.846 0.462 CB 1.378 14 residues pruned to eliminate duplicates Z: 11 10.043 1.778 0.283 0.600 0.900 0.800 N 1.407 11 residues pruned to eliminate duplicates Z: 7 6.129 1.857 0.185 0.707 0.833 0.667 CB 1.131 7 residues pruned to eliminate duplicates Z: 10 9.433 1.957 0.327 0.515 0.778 0.333 N 1.532 8 residues pruned to eliminate duplicates Z: 12 10.689 1.704 0.221 0.840 0.909 0.909 CB 1.272 10 residues pruned to eliminate duplicates Z: 7 13.730 1.858 0.519 0.879 1.000 0.833 CB 1.440 7 residues pruned to eliminate duplicates Z: 15 12.696 1.882 0.395 0.617 0.786 0.643 CB 1.473 16 residues pruned to eliminate duplicates Z: 9 11.488 1.784 0.517 0.778 1.000 0.875 CB 1.174 8 residues pruned to eliminate duplicates Z: 8 12.479 1.936 0.603 0.779 1.000 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 13 4.426 1.807 0.238 0.289 0.583 0.250 CB 1.240 6 residues pruned to eliminate duplicates Z: 11 11.349 1.927 0.404 0.686 1.000 0.600 CB 1.119 11 residues pruned to eliminate duplicates Z: 6 3.180 1.529 0.131 0.584 0.800 0.200 O 0.949 6 residues pruned to eliminate duplicates Z: 15 7.559 1.725 0.450 0.365 0.786 0.143 CB 1.188 14 residues pruned to eliminate duplicates Z: 6 2.458 1.670 0.111 0.342 0.600 0.200 CB 1.173 Z: 16 7.108 1.818 0.282 0.411 0.800 0.400 CB 1.081 21 residues pruned to eliminate duplicates Z: 6 5.347 1.485 0.854 0.424 0.800 0.400 N 1.174 3 residues pruned to eliminate duplicates Z: 16 22.019 1.943 0.567 0.833 0.933 0.800 CB 1.501 16 residues pruned to eliminate duplicates Z: 14 16.149 1.825 0.685 0.697 0.846 0.538 N 1.438 13 residues pruned to eliminate duplicates Z: 12 18.724 1.840 0.745 0.806 0.909 0.818 N 1.481 12 residues pruned to eliminate duplicates Z: 12 13.054 1.929 0.800 0.580 0.818 0.455 CB 1.282 12 residues pruned to eliminate duplicates Z: 14 18.738 1.871 0.785 0.712 0.923 0.769 N 1.391 14 residues pruned to eliminate duplicates Z: 12 17.926 1.981 0.855 0.720 0.909 0.545 N 1.326 12 residues pruned to eliminate duplicates Z: 11 18.465 2.001 0.807 0.699 0.900 0.400 CB 1.497 11 residues pruned to eliminate duplicates Z: 13 15.264 1.849 0.744 0.773 0.833 0.750 N 1.288 13 residues pruned to eliminate duplicates Z: 14 14.508 1.867 0.627 0.705 0.846 0.538 N 1.299 14 residues pruned to eliminate duplicates Z: 14 17.749 1.921 0.663 0.808 0.846 0.615 N 1.393 14 residues pruned to eliminate duplicates Z: 21 18.873 2.009 0.522 0.677 0.850 0.650 CB 1.380 21 residues pruned to eliminate duplicates Z: 22 19.202 1.927 0.591 0.634 0.905 0.619 CB 1.332 21 residues pruned to eliminate duplicates Z: 15 23.984 2.018 0.761 0.827 0.929 0.714 CB 1.464 15 residues pruned to eliminate duplicates Z: 22 17.617 1.940 0.583 0.642 0.857 0.619 CB 1.279 22 residues pruned to eliminate duplicates Z: 19 24.449 1.920 0.825 0.676 0.944 0.611 CB 1.480 19 residues pruned to eliminate duplicates Z: 23 17.414 1.907 0.468 0.666 0.909 0.591 CB 1.251 23 residues pruned to eliminate duplicates Z: 22 18.227 1.939 0.516 0.621 0.905 0.524 CB 1.335 22 residues pruned to eliminate duplicates Z: 22 17.046 1.929 0.558 0.571 0.857 0.619 CB 1.348 22 residues pruned to eliminate duplicates Z: 22 21.255 1.941 0.704 0.658 0.905 0.524 CB 1.339 22 residues pruned to eliminate duplicates Z: 10 17.931 2.205 0.405 0.817 0.889 0.444 CB 1.648 10 residues pruned to eliminate duplicates Z: 11 13.091 2.072 0.467 0.727 0.800 0.700 CB 1.387 11 residues pruned to eliminate duplicates Z: 11 15.570 1.992 0.548 0.710 0.900 0.500 CB 1.467 10 residues pruned to eliminate duplicates Z: 12 12.068 1.947 0.501 0.843 0.818 0.364 CB 1.133 12 residues pruned to eliminate duplicates Z: 14 13.583 1.927 0.430 0.629 0.846 0.615 CB 1.431 14 residues pruned to eliminate duplicates Z: 11 18.527 2.093 0.458 0.813 1.000 0.800 CB 1.462 11 residues pruned to eliminate duplicates Z: 10 17.976 2.184 0.392 0.750 1.000 0.778 CB 1.577 10 residues pruned to eliminate duplicates Z: 15 8.481 1.904 0.304 0.610 0.714 0.357 CB 1.152 14 residues pruned to eliminate duplicates Z: 13 10.203 1.995 0.287 0.725 0.750 0.583 CB 1.250 13 residues pruned to eliminate duplicates Z: 12 15.788 1.983 0.638 0.692 0.909 0.545 CB 1.353 13 residues pruned to eliminate duplicates Z: 14 22.999 2.023 0.364 0.847 1.000 0.769 N 1.715 14 residues pruned to eliminate duplicates Z: 14 21.150 1.991 0.439 0.712 1.000 0.769 O 1.689 14 residues pruned to eliminate duplicates Z: 15 9.354 1.850 0.389 0.400 0.786 0.286 N 1.375 15 residues pruned to eliminate duplicates Z: 11 12.260 1.981 0.440 0.673 0.800 0.800 CB 1.448 11 residues pruned to eliminate duplicates Z: 11 10.870 1.992 0.456 0.537 0.800 0.700 N 1.429 11 residues pruned to eliminate duplicates Z: 11 14.798 2.012 0.350 0.740 0.900 0.900 N 1.545 11 residues pruned to eliminate duplicates Z: 16 14.902 1.840 0.447 0.593 0.867 0.667 N 1.526 16 residues pruned to eliminate duplicates Z: 15 19.817 1.936 0.470 0.721 1.000 0.429 N 1.524 15 residues pruned to eliminate duplicates Z: 14 19.981 1.828 0.474 0.877 1.000 0.615 N 1.494 14 residues pruned to eliminate duplicates Z: 15 19.579 1.919 0.491 0.718 1.000 0.714 N 1.501 14 residues pruned to eliminate duplicates Z: 13 20.749 1.972 0.358 0.854 1.000 0.833 N 1.653 13 residues pruned to eliminate duplicates Z: 15 21.826 1.982 0.474 0.798 1.000 0.786 N 1.537 16 residues pruned to eliminate duplicates Z: 9 11.322 1.819 0.442 0.882 1.000 0.875 CB 1.103 14 residues pruned to eliminate duplicates Z: 11 16.268 1.789 0.661 0.818 0.900 0.800 CB 1.460 10 residues pruned to eliminate duplicates Z: 10 11.532 1.764 0.503 0.856 0.889 0.889 O 1.203 10 residues pruned to eliminate duplicates Z: 9 12.966 1.925 0.275 0.790 1.000 0.625 CB 1.448 9 residues pruned to eliminate duplicates Z: 9 17.044 1.952 0.711 0.830 0.875 0.625 CB 1.550 8 residues pruned to eliminate duplicates Z: 12 16.655 1.682 0.707 0.797 1.000 0.545 CB 1.348 12 residues pruned to eliminate duplicates Z: 11 15.986 1.761 0.555 0.869 1.000 0.800 N 1.349 11 residues pruned to eliminate duplicates Z: 11 15.718 1.737 0.526 0.852 1.000 0.700 N 1.387 11 residues pruned to eliminate duplicates Z: 7 5.346 1.595 0.287 0.618 0.833 0.833 O 1.142 7 residues pruned to eliminate duplicates 553 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 6 E: 8 F: 9 G: 6 H: 10 I: 15 J: 11 K: 7 L: 6 M: 11 N: 11 O: 10 P: 16 Q: 14 R: 12 S: 28 T: 15 U: 7 V: 22 W: 14 X: 19 Y: 26 Z: 25 Z: 24 Z: 11 Z: 19 Z: 15 Z: 22 Z: 18 Z: 14 Z: 27 Z: 24 Z: 12 Z: 14 Z: 11 Z: 14 CC for partial structure against native data = 20.95 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.506, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.632, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.633, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4173 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 939 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 25.033 2.079 0.523 0.893 1.000 0.900 CB 1.794 B: 11 24.390 2.095 0.555 0.843 1.000 0.900 O 1.764 11 residues pruned to eliminate duplicates C: 13 19.355 1.918 0.475 0.869 1.000 0.833 O 1.444 13 residues pruned to eliminate duplicates D: 16 17.644 1.776 0.806 0.801 1.000 0.733 CB 1.091 E: 12 16.953 1.949 0.659 0.776 0.818 0.545 O 1.514 11 residues pruned to eliminate duplicates F: 11 8.069 1.720 0.534 0.616 0.800 0.500 CB 1.083 G: 19 9.269 1.913 0.493 0.368 0.722 0.389 CB 1.220 H: 8 5.329 1.810 0.138 0.411 0.857 0.571 CB 1.251 I: 12 20.159 1.973 0.655 0.820 1.000 0.818 O 1.410 12 residues pruned to eliminate duplicates J: 17 13.304 1.606 0.723 0.849 1.000 0.812 CB 0.891 17 residues pruned to eliminate duplicates K: 11 22.119 2.003 0.636 0.789 1.000 0.700 CB 1.656 12 residues pruned to eliminate duplicates L: 17 8.530 1.772 0.520 0.301 0.688 0.500 CB 1.438 M: 10 5.223 1.891 0.561 0.711 0.778 0.444 CB 0.626 N: 14 19.188 2.004 0.376 0.895 1.000 0.769 CB 1.384 O: 8 4.823 1.611 0.296 0.703 0.857 0.429 CB 0.847 P: 11 13.187 2.021 0.319 0.805 0.900 0.800 CB 1.332 Q: 20 12.499 1.907 0.470 0.408 0.947 0.526 CB 1.190 R: 10 19.206 2.132 0.529 0.867 0.889 0.778 CB 1.616 11 residues pruned to eliminate duplicates S: 7 6.102 2.069 0.305 0.673 1.000 0.667 CB 0.787 T: 12 26.350 2.046 0.653 0.885 1.000 0.909 O 1.697 11 residues pruned to eliminate duplicates U: 7 6.272 1.708 0.538 0.521 0.667 0.500 CB 1.432 V: 10 16.831 1.938 0.348 0.854 1.000 0.889 O 1.587 10 residues pruned to eliminate duplicates W: 17 16.723 2.026 0.387 0.534 0.938 0.438 N 1.534 X: 12 10.012 1.894 0.468 0.520 0.818 0.727 N 1.301 12 residues pruned to eliminate duplicates Y: 9 10.111 1.914 0.289 0.779 0.875 0.625 CB 1.295 Z: 12 11.417 1.811 0.429 0.875 0.818 0.636 CB 1.182 Z: 13 12.067 1.825 0.597 0.625 0.917 0.833 CB 1.159 Z: 10 19.001 1.945 0.627 0.914 0.889 0.444 CB 1.593 Z: 20 10.124 1.754 0.270 0.446 0.789 0.632 CB 1.397 Z: 9 9.577 1.797 0.302 0.803 0.875 0.500 O 1.269 9 residues pruned to eliminate duplicates Z: 10 11.737 1.894 0.980 0.688 0.889 0.778 CB 0.988 10 residues pruned to eliminate duplicates Z: 12 6.263 1.666 0.311 0.454 0.727 0.455 CB 1.246 Z: 14 24.315 2.079 0.629 0.778 1.000 0.769 CB 1.558 Z: 6 10.734 1.740 0.733 0.828 0.800 0.400 N 1.498 Z: 10 5.136 2.044 -0.185 0.586 0.889 0.444 CB 1.065 11 residues pruned to eliminate duplicates Z: 14 18.369 1.867 0.545 0.864 0.923 0.769 CB 1.402 20 residues pruned to eliminate duplicates Z: 11 16.073 2.099 0.564 0.864 0.800 0.800 CB 1.419 11 residues pruned to eliminate duplicates Z: 12 12.833 1.736 0.499 0.754 0.909 0.545 CB 1.304 12 residues pruned to eliminate duplicates Z: 18 14.696 1.775 0.478 0.792 0.882 0.647 CB 1.192 14 residues pruned to eliminate duplicates Z: 7 7.363 1.709 0.132 0.788 1.000 0.833 CB 1.206 Z: 6 5.944 1.727 0.211 0.532 1.000 0.400 N 1.232 Z: 10 18.486 1.978 0.501 0.899 0.889 0.889 CB 1.669 10 residues pruned to eliminate duplicates Z: 14 7.980 1.786 0.398 0.497 0.769 0.385 CB 1.155 Z: 9 14.430 2.114 0.179 0.893 1.000 1.000 CB 1.470 9 residues pruned to eliminate duplicates Z: 9 5.326 1.780 0.391 0.304 0.750 0.250 CB 1.260 6 1.930 1.668 0.591 0.281 0.400 0.400 CB 1.041 ? Z: 14 7.236 1.673 0.692 0.410 0.846 0.385 CB 0.921 14 residues pruned to eliminate duplicates Z: 9 4.775 1.636 0.082 0.472 0.875 0.875 CB 1.122 Z: 14 11.251 1.947 0.207 0.452 0.923 0.462 CB 1.511 14 residues pruned to eliminate duplicates Z: 11 16.256 1.884 0.770 0.879 0.900 0.600 CB 1.242 12 residues pruned to eliminate duplicates Z: 11 7.284 1.367 0.408 0.832 0.800 0.400 O 1.123 Z: 9 17.564 2.067 0.436 0.897 1.000 0.875 CB 1.498 9 residues pruned to eliminate duplicates Z: 8 5.099 1.811 0.218 0.431 0.714 0.571 CB 1.314 Z: 6 3.410 2.118 -0.205 0.524 1.000 0.800 CB 0.884 6 residues pruned to eliminate duplicates Z: 10 7.771 1.798 0.126 0.504 0.889 0.556 CB 1.434 10 residues pruned to eliminate duplicates Z: 8 9.165 1.740 0.220 0.818 1.000 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 8 9.774 1.835 0.446 0.628 0.857 0.571 N 1.439 Z: 18 6.158 1.709 0.435 0.352 0.706 0.471 CB 1.012 10 residues pruned to eliminate duplicates Z: 10 10.089 1.983 0.525 0.861 0.889 0.778 CB 0.919 19 residues pruned to eliminate duplicates Z: 9 7.367 1.722 0.357 0.504 0.875 0.750 CB 1.269 Z: 6 3.360 1.702 0.590 0.299 0.600 0.400 O 1.158 Z: 9 8.429 1.988 0.293 0.519 0.750 0.625 O 1.517 9 residues pruned to eliminate duplicates Z: 11 12.868 2.027 0.522 0.781 0.800 0.600 CB 1.287 11 residues pruned to eliminate duplicates Z: 9 10.649 1.812 0.448 0.814 0.875 0.625 CB 1.248 9 residues pruned to eliminate duplicates Z: 7 6.843 1.777 0.128 0.716 1.000 0.667 N 1.147 Z: 11 7.605 1.882 0.107 0.549 0.800 0.600 CB 1.376 11 residues pruned to eliminate duplicates Z: 14 14.253 1.848 0.547 0.648 0.923 0.462 CB 1.306 Z: 15 15.016 1.868 0.423 0.813 0.929 0.714 CB 1.239 14 residues pruned to eliminate duplicates Z: 13 10.868 1.853 0.244 0.810 0.917 0.667 CB 1.134 9 residues pruned to eliminate duplicates Z: 9 5.700 1.970 -0.050 0.562 1.000 0.500 CB 1.014 Z: 13 14.912 1.751 0.748 0.876 0.917 0.750 CB 1.115 13 residues pruned to eliminate duplicates Z: 14 11.024 1.791 0.431 0.863 0.846 0.769 CB 1.034 14 residues pruned to eliminate duplicates Z: 14 14.381 1.961 0.218 0.799 0.923 0.769 CB 1.392 14 residues pruned to eliminate duplicates Z: 8 3.798 2.126 -0.168 0.517 0.714 0.429 CB 1.118 Z: 11 9.487 1.761 0.354 0.597 0.800 0.600 CB 1.433 9 residues pruned to eliminate duplicates Z: 13 8.643 1.825 0.260 0.546 0.750 0.417 CB 1.383 Z: 12 9.529 1.787 0.462 0.875 1.000 0.909 CB 0.800 11 residues pruned to eliminate duplicates Z: 7 6.034 1.779 0.196 0.510 0.833 0.667 O 1.375 7 residues pruned to eliminate duplicates Z: 8 5.576 1.660 -0.012 0.572 1.000 0.571 CB 1.199 9 residues pruned to eliminate duplicates Z: 6 2.368 1.737 0.235 0.256 0.600 0.400 CB 1.087 Z: 11 14.833 1.870 0.435 0.884 1.000 0.800 CB 1.263 8 residues pruned to eliminate duplicates Z: 6 5.093 1.798 0.321 0.846 1.000 1.000 CB 0.712 7 residues pruned to eliminate duplicates Z: 14 12.036 1.873 0.369 0.894 1.000 0.615 CB 0.934 14 residues pruned to eliminate duplicates Z: 13 10.372 1.819 0.714 0.751 0.750 0.500 CB 1.023 13 residues pruned to eliminate duplicates Z: 11 10.532 1.786 0.369 0.887 1.000 1.000 CB 0.982 Z: 10 12.456 1.736 0.572 0.860 0.889 0.556 N 1.259 9 residues pruned to eliminate duplicates Z: 11 9.863 1.852 0.210 0.874 1.000 0.700 CB 1.013 13 residues pruned to eliminate duplicates Z: 7 2.548 1.524 0.308 0.240 0.667 0.500 O 1.058 7 1.952 1.479 0.467 0.298 0.500 0.500 N 0.920 ? Z: 6 6.154 1.842 0.117 0.588 1.000 0.400 CB 1.230 6 residues pruned to eliminate duplicates Z: 7 3.988 1.520 0.446 0.563 0.833 0.667 CB 0.836 Z: 21 11.505 1.940 0.454 0.483 0.800 0.500 CB 1.160 21 residues pruned to eliminate duplicates 8 1.727 1.683 -0.036 0.496 0.571 0.571 CB 0.707 ? Z: 12 15.298 1.838 0.492 0.885 1.000 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 7 8.665 1.827 0.187 0.621 1.000 0.833 O 1.456 8 residues pruned to eliminate duplicates Z: 11 8.419 1.747 0.300 0.873 1.000 0.900 CB 0.854 11 residues pruned to eliminate duplicates Z: 13 5.340 1.754 0.463 0.343 0.750 0.417 CB 0.950 13 residues pruned to eliminate duplicates Z: 11 5.100 1.830 0.123 0.488 0.900 0.500 CB 0.882 11 residues pruned to eliminate duplicates Z: 7 2.581 1.480 0.303 0.529 0.667 0.500 N 0.796 Z: 13 4.765 1.646 0.587 0.335 0.750 0.583 CB 0.842 Z: 6 5.341 1.739 0.338 0.767 0.600 0.400 CB 1.351 6 residues pruned to eliminate duplicates Z: 11 25.633 2.091 0.702 0.803 1.000 0.700 O 1.749 11 residues pruned to eliminate duplicates Z: 6 2.620 1.587 0.460 0.466 0.600 0.600 CB 0.873 Z: 9 4.001 1.711 0.125 0.343 0.875 0.500 CB 0.996 Z: 8 16.606 2.118 0.640 0.875 0.857 0.857 CB 1.533 8 residues pruned to eliminate duplicates Z: 6 3.447 1.511 0.472 0.294 0.800 0.600 O 1.090 Z: 8 3.468 1.435 0.994 0.381 0.571 0.429 N 0.910 Z: 6 2.641 1.456 0.399 0.831 0.800 0.600 CB 0.545 Z: 13 14.225 1.865 0.696 0.774 0.917 0.500 CB 1.112 13 residues pruned to eliminate duplicates Z: 10 15.076 1.742 0.831 0.826 0.889 0.778 O 1.337 10 residues pruned to eliminate duplicates Z: 11 20.487 2.095 0.438 0.872 1.000 0.900 CB 1.568 11 residues pruned to eliminate duplicates Z: 7 7.038 1.902 0.805 0.809 0.833 0.833 CB 0.767 Z: 7 5.039 2.023 0.086 0.569 1.000 0.833 CB 0.876 7 residues pruned to eliminate duplicates 7 1.556 1.405 0.616 0.231 0.500 0.333 CB 0.765 ? Z: 6 6.124 1.509 0.826 0.796 1.000 0.600 CB 0.767 Z: 10 4.232 1.827 0.016 0.387 0.778 0.556 CB 1.101 Z: 8 7.852 1.822 0.701 0.883 1.000 0.857 CB 0.692 Z: 7 4.853 1.754 0.465 0.403 0.667 0.500 N 1.281 Z: 12 7.894 1.648 0.529 0.608 0.727 0.455 N 1.172 12 residues pruned to eliminate duplicates Z: 9 4.131 1.666 -0.076 0.377 0.875 0.375 CB 1.236 Z: 10 5.947 1.902 0.390 0.880 1.000 0.667 CB 0.544 Z: 11 9.057 1.698 0.394 0.888 1.000 0.900 CB 0.872 11 residues pruned to eliminate duplicates Z: 10 11.805 1.780 0.633 0.881 0.889 0.778 N 1.103 12 residues pruned to eliminate duplicates Z: 7 2.834 1.618 0.024 0.416 0.667 0.333 N 1.143 Z: 7 3.555 1.861 -0.136 0.400 0.667 0.500 N 1.504 Z: 9 5.083 1.714 0.644 0.835 0.875 0.375 CB 0.546 Z: 8 5.136 1.632 0.402 0.518 0.857 0.571 CB 0.972 Z: 13 9.980 1.689 0.363 0.789 1.000 0.917 CB 0.972 9 residues pruned to eliminate duplicates Z: 10 18.136 1.876 0.461 0.920 1.000 1.000 O 1.553 10 residues pruned to eliminate duplicates Z: 6 5.743 1.888 0.486 0.493 0.800 0.600 CB 1.153 Z: 6 4.741 1.711 -0.071 0.648 1.000 0.400 CB 1.162 6 1.999 1.222 0.389 0.597 0.600 0.400 CB 0.800 ? Z: 10 3.358 1.679 0.048 0.357 0.889 0.556 CB 0.834 10 residues pruned to eliminate duplicates Z: 6 3.608 1.721 -0.175 0.689 1.000 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 17 6.464 1.750 0.118 0.516 0.875 0.375 CB 0.930 15 residues pruned to eliminate duplicates Z: 7 4.578 1.437 0.172 0.626 1.000 0.667 N 0.986 Z: 7 9.776 1.727 0.677 0.669 0.833 0.667 N 1.414 8 residues pruned to eliminate duplicates Z: 11 11.892 1.590 0.676 0.693 1.000 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 16 7.063 1.675 0.399 0.657 0.800 0.467 CB 0.841 16 residues pruned to eliminate duplicates Z: 7 2.939 1.300 0.503 0.340 0.833 0.500 O 0.877 Z: 11 12.612 1.979 0.447 0.806 0.800 0.600 CB 1.333 10 residues pruned to eliminate duplicates Z: 7 4.634 1.965 0.308 0.879 1.000 0.667 CB 0.534 7 residues pruned to eliminate duplicates Z: 8 3.253 1.575 0.913 0.168 0.714 0.286 CB 0.855 Z: 6 3.544 1.654 -0.126 0.589 0.800 0.800 CB 1.258 Z: 11 11.703 1.853 0.517 0.613 0.800 0.600 N 1.479 11 residues pruned to eliminate duplicates Z: 9 3.014 2.038 -0.177 0.202 0.875 0.250 CB 1.034 Z: 6 3.102 1.599 0.278 0.455 0.800 0.400 CB 0.889 6 residues pruned to eliminate duplicates Z: 11 12.686 1.660 0.500 0.897 0.900 0.700 O 1.281 6 residues pruned to eliminate duplicates Z: 12 9.493 1.806 0.457 0.848 0.818 0.636 CB 0.986 12 residues pruned to eliminate duplicates Z: 15 7.317 1.795 0.226 0.432 0.786 0.429 CB 1.213 15 residues pruned to eliminate duplicates Z: 7 3.367 1.711 0.445 0.476 0.833 0.500 CB 0.683 13 residues pruned to eliminate duplicates Z: 13 11.661 1.998 0.522 0.447 0.917 0.833 CB 1.276 15 residues pruned to eliminate duplicates Z: 6 3.604 1.206 1.260 0.764 0.600 0.400 N 0.780 Z: 6 6.858 1.460 0.558 0.790 1.000 0.800 CB 1.045 Z: 15 8.599 1.757 0.348 0.450 0.929 0.429 CB 1.100 13 residues pruned to eliminate duplicates Z: 14 15.812 1.989 0.529 0.813 0.923 0.615 CB 1.190 14 residues pruned to eliminate duplicates Z: 15 10.104 1.980 0.530 0.432 0.714 0.357 CB 1.340 15 residues pruned to eliminate duplicates Z: 8 3.986 1.402 0.472 0.310 0.857 0.571 N 1.051 Z: 6 6.959 1.985 0.672 0.827 1.000 0.800 CB 0.707 3 residues pruned to eliminate duplicates Z: 7 3.197 1.336 0.149 0.626 0.833 0.667 CB 0.906 Z: 9 7.201 1.849 0.474 0.350 0.875 0.250 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 4.612 1.593 0.072 0.698 1.000 0.500 CB 0.920 Z: 11 11.769 1.781 0.655 0.848 0.900 0.600 CB 1.040 11 residues pruned to eliminate duplicates Z: 9 2.737 1.713 0.541 0.224 0.500 0.375 CB 1.012 Z: 7 6.254 1.755 0.773 0.766 0.667 0.333 CB 0.972 Z: 6 2.248 1.590 -0.225 0.358 0.800 0.600 CB 1.189 Z: 6 5.006 1.564 0.725 0.359 0.800 0.400 CB 1.208 Z: 9 4.781 1.588 0.502 0.270 0.625 0.375 CB 1.473 8 residues pruned to eliminate duplicates Z: 14 5.779 1.781 0.168 0.358 0.769 0.308 CB 1.168 7 residues pruned to eliminate duplicates Z: 15 14.749 1.781 0.427 0.885 1.000 0.786 CB 1.120 15 residues pruned to eliminate duplicates Z: 6 2.491 1.330 -0.024 0.417 1.000 1.000 CB 0.936 Z: 9 3.579 1.561 0.272 0.590 0.875 0.750 CB 0.668 9 residues pruned to eliminate duplicates Z: 6 6.535 1.469 0.467 0.797 1.000 0.800 CB 1.046 Z: 12 21.114 1.888 0.688 0.913 1.000 1.000 N 1.413 10 residues pruned to eliminate duplicates Z: 22 11.633 1.821 0.284 0.498 0.952 0.476 CB 1.142 28 residues pruned to eliminate duplicates Z: 11 10.183 1.885 0.698 0.647 0.800 0.400 CB 1.097 11 residues pruned to eliminate duplicates Z: 11 2.159 1.296 0.430 0.269 0.800 0.200 CB 0.599 9 residues pruned to eliminate duplicates Z: 6 2.922 1.341 0.580 0.569 0.800 0.800 CB 0.721 Z: 17 9.038 1.677 0.281 0.770 1.000 0.688 CB 0.828 14 residues pruned to eliminate duplicates Z: 12 10.595 1.982 0.461 0.833 1.000 0.727 CB 0.828 8 residues pruned to eliminate duplicates Z: 11 8.768 1.487 0.475 0.783 1.000 0.700 CB 0.985 11 residues pruned to eliminate duplicates Z: 15 8.255 1.749 0.477 0.376 0.714 0.357 N 1.365 Z: 13 14.367 1.856 0.509 0.847 0.917 0.833 CB 1.200 24 residues pruned to eliminate duplicates Z: 13 21.915 2.175 0.562 0.675 1.000 0.833 CB 1.585 15 residues pruned to eliminate duplicates Z: 8 12.292 1.786 0.467 0.819 1.000 0.571 CB 1.344 10 residues pruned to eliminate duplicates Z: 6 2.378 1.648 0.425 0.332 0.800 0.400 CB 0.681 Z: 11 14.610 1.858 0.426 0.849 0.900 0.800 CB 1.437 11 residues pruned to eliminate duplicates Z: 6 9.567 1.772 0.807 0.692 1.000 0.800 CB 1.121 Z: 11 8.614 1.737 0.344 0.786 0.800 0.700 O 1.134 11 residues pruned to eliminate duplicates Z: 10 8.417 1.782 0.224 0.474 0.889 0.889 N 1.486 12 residues pruned to eliminate duplicates Z: 10 9.356 1.794 0.448 0.701 1.000 0.556 CB 1.000 11 residues pruned to eliminate duplicates Z: 15 8.848 1.808 0.293 0.642 0.857 0.643 CB 1.034 23 residues pruned to eliminate duplicates Z: 15 5.254 1.706 0.608 0.316 0.786 0.429 CB 0.799 15 residues pruned to eliminate duplicates Z: 16 13.758 2.040 0.616 0.370 0.800 0.400 CB 1.549 16 residues pruned to eliminate duplicates Z: 15 11.628 1.812 0.339 0.531 0.929 0.714 CB 1.338 15 residues pruned to eliminate duplicates Z: 8 5.372 1.562 0.252 0.540 0.857 0.571 N 1.164 Z: 7 8.015 1.674 0.776 0.549 0.833 0.833 CB 1.259 7 residues pruned to eliminate duplicates Z: 7 8.299 1.891 0.610 0.648 0.833 0.833 CB 1.163 7 residues pruned to eliminate duplicates Z: 6 4.394 1.972 -0.261 0.601 1.000 0.600 CB 1.225 6 residues pruned to eliminate duplicates Z: 16 17.972 1.983 0.612 0.559 0.933 0.533 CB 1.469 16 residues pruned to eliminate duplicates 6 1.322 1.904 0.733 0.100 0.400 0.400 CB 0.746 ? Z: 9 4.513 1.674 0.446 0.309 0.750 0.375 CB 1.087 Z: 11 11.094 1.809 0.411 0.855 1.000 0.800 CB 1.014 11 residues pruned to eliminate duplicates Z: 20 10.923 1.902 0.595 0.388 0.684 0.421 CB 1.359 22 residues pruned to eliminate duplicates Z: 8 7.424 1.860 0.378 0.590 0.714 0.571 O 1.406 Z: 6 3.387 1.405 0.230 0.556 0.800 0.600 CB 1.038 Z: 10 3.707 1.596 0.255 0.266 0.667 0.444 CB 1.208 Z: 18 21.191 1.954 0.444 0.724 1.000 0.647 CB 1.488 17 residues pruned to eliminate duplicates Z: 10 11.460 1.883 0.593 0.546 0.889 0.444 CB 1.370 Z: 11 10.354 1.863 0.208 0.523 0.900 0.600 CB 1.581 11 residues pruned to eliminate duplicates Z: 9 5.881 1.616 0.424 0.740 0.750 0.375 CB 0.971 9 residues pruned to eliminate duplicates Z: 10 7.540 1.907 0.591 0.360 0.778 0.556 CB 1.239 8 residues pruned to eliminate duplicates Z: 11 11.566 1.913 0.087 0.808 1.000 0.600 CB 1.345 12 residues pruned to eliminate duplicates Z: 13 12.166 2.010 0.179 0.653 0.833 0.750 CB 1.542 12 residues pruned to eliminate duplicates Z: 6 3.406 1.619 0.408 0.510 0.600 0.600 N 1.102 Z: 15 8.476 1.694 0.567 0.423 0.857 0.571 CB 1.079 15 residues pruned to eliminate duplicates 6 1.451 1.622 0.339 0.289 0.600 0.400 CB 0.631 ? Z: 6 5.197 1.452 0.845 0.417 0.800 0.600 CB 1.183 Z: 7 6.631 1.691 0.206 0.640 1.000 0.500 O 1.164 Z: 6 9.488 1.978 0.567 0.825 1.000 1.000 CB 1.033 Z: 16 11.653 2.060 0.544 0.383 0.867 0.400 CB 1.236 16 residues pruned to eliminate duplicates Z: 11 4.674 1.571 0.464 0.185 0.800 0.400 CB 1.172 Z: 6 2.909 1.765 -0.403 0.509 1.000 0.200 CB 1.224 Z: 7 2.775 1.465 0.314 0.466 0.667 0.667 CB 0.914 7 residues pruned to eliminate duplicates Z: 8 10.252 1.859 0.760 0.635 0.714 0.571 CA 1.461 7 residues pruned to eliminate duplicates Z: 8 5.323 2.052 -0.045 0.584 0.857 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 7 2.345 1.537 0.343 0.339 0.500 0.167 CB 1.106 Z: 10 4.950 1.985 0.653 0.800 0.778 0.667 CB 0.497 10 residues pruned to eliminate duplicates Z: 8 10.363 1.804 0.153 0.772 1.000 0.571 O 1.481 8 residues pruned to eliminate duplicates Z: 6 5.230 1.765 0.506 0.361 1.000 0.800 CB 1.022 6 residues pruned to eliminate duplicates Z: 6 6.123 1.944 0.352 0.772 1.000 0.800 CB 0.819 6 residues pruned to eliminate duplicates Z: 10 6.102 1.602 0.348 0.793 0.778 0.778 CB 0.937 Z: 6 3.248 1.704 -0.081 0.553 0.800 0.400 O 1.101 Z: 11 16.515 1.936 0.885 0.800 0.900 0.700 CB 1.224 11 residues pruned to eliminate duplicates Z: 16 17.711 1.959 0.477 0.814 0.867 0.533 CB 1.388 16 residues pruned to eliminate duplicates Z: 10 8.023 2.014 0.311 0.350 0.778 0.444 N 1.532 10 residues pruned to eliminate duplicates Z: 6 3.097 1.256 0.586 0.369 0.800 0.400 N 1.000 Z: 6 6.586 1.249 0.923 0.605 1.000 0.400 N 1.110 Z: 7 9.542 1.742 0.428 0.595 1.000 0.833 CB 1.430 11 residues pruned to eliminate duplicates Z: 9 11.114 1.810 0.461 0.765 0.875 0.750 CB 1.342 9 residues pruned to eliminate duplicates Z: 10 8.143 1.841 0.180 0.685 1.000 0.667 CB 1.054 Z: 11 7.998 1.815 0.352 0.518 0.700 0.500 N 1.446 11 residues pruned to eliminate duplicates Z: 8 8.979 1.676 0.840 0.698 1.000 0.571 CB 0.919 Z: 6 3.086 1.474 0.785 0.297 0.800 0.400 CB 0.822 Z: 7 4.322 1.868 -0.210 0.812 0.833 0.667 CB 1.094 Z: 13 9.919 1.831 0.450 0.690 0.667 0.583 CB 1.359 7 residues pruned to eliminate duplicates Z: 7 4.024 1.597 0.644 0.364 0.667 0.500 N 1.086 6 residues pruned to eliminate duplicates Z: 10 16.268 1.971 0.370 0.866 1.000 0.889 CB 1.470 10 residues pruned to eliminate duplicates Z: 8 2.910 1.615 -0.012 0.214 0.714 0.429 O 1.351 6 1.578 1.092 0.232 0.450 0.800 0.400 N 0.690 ? Z: 18 4.008 1.474 0.347 0.253 0.588 0.235 CB 1.105 Z: 6 3.207 1.532 0.402 0.295 1.000 0.600 CB 0.840 Z: 9 5.759 1.531 0.423 0.592 0.750 0.625 CB 1.141 Z: 7 2.528 1.537 0.257 0.346 0.667 0.500 CB 0.947 Z: 6 5.936 1.259 0.530 0.788 1.000 1.000 CB 1.070 6 1.782 1.606 0.480 0.328 0.600 0.400 CB 0.675 ? Z: 9 11.066 1.764 0.549 0.778 1.000 0.750 O 1.121 10 residues pruned to eliminate duplicates Z: 7 6.477 1.880 0.462 0.878 1.000 1.000 CB 0.698 7 residues pruned to eliminate duplicates Z: 8 7.418 1.668 0.699 0.775 0.857 0.714 CB 0.905 7 residues pruned to eliminate duplicates Z: 9 5.313 1.742 0.095 0.523 0.875 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 10 3.874 1.307 0.163 0.375 0.889 0.333 N 1.092 6 1.315 1.287 0.070 0.460 0.800 0.800 N 0.556 ? Z: 9 9.551 1.702 0.580 0.847 1.000 0.625 CB 0.932 9 residues pruned to eliminate duplicates 6 1.896 1.212 0.996 0.294 0.600 0.400 CB 0.736 ? Z: 25 8.028 1.614 0.336 0.365 0.833 0.417 CB 1.055 15 residues pruned to eliminate duplicates Z: 7 3.467 1.570 0.448 0.384 0.667 0.500 CB 1.056 Z: 7 4.809 1.684 0.744 0.834 1.000 0.833 CB 0.501 Z: 12 4.878 1.850 0.487 0.610 0.909 0.818 CB 0.530 7 residues pruned to eliminate duplicates Z: 11 6.358 1.818 0.000 0.441 0.800 0.500 CB 1.468 Z: 8 3.479 1.103 0.874 0.686 0.857 0.286 N 0.626 Z: 13 6.007 1.918 0.140 0.256 0.750 0.500 N 1.398 13 residues pruned to eliminate duplicates Z: 6 2.829 1.287 0.068 0.676 0.800 0.600 O 0.979 Z: 12 4.271 1.687 0.518 0.334 0.818 0.455 CB 0.737 12 residues pruned to eliminate duplicates Z: 7 4.193 1.546 0.172 0.459 0.833 0.333 CB 1.183 Z: 8 3.620 1.467 0.327 0.448 0.714 0.571 CB 1.038 Z: 7 7.300 2.084 0.339 0.666 1.000 0.833 CB 0.916 7 residues pruned to eliminate duplicates Z: 12 5.149 1.610 0.279 0.368 0.818 0.364 CB 1.061 7 residues pruned to eliminate duplicates Z: 8 2.308 1.544 0.193 0.213 0.571 0.571 O 1.162 Z: 7 3.224 1.618 0.012 0.443 0.667 0.333 CB 1.279 Z: 11 3.070 1.332 0.536 0.331 0.700 0.200 N 0.816 Z: 10 6.600 1.281 0.782 0.750 0.889 0.444 N 0.867 Z: 6 2.969 1.587 0.209 0.572 0.600 0.400 N 1.076 Z: 6 3.200 1.629 0.148 0.412 1.000 1.000 N 0.839 Z: 10 4.232 1.455 0.523 0.387 0.667 0.333 O 1.076 10 residues pruned to eliminate duplicates Z: 7 7.606 1.731 0.698 0.491 0.833 0.333 CA 1.280 Z: 8 3.553 1.299 0.749 0.479 0.571 0.571 CB 1.056 Z: 9 11.981 1.725 0.833 0.761 1.000 0.500 N 1.062 9 residues pruned to eliminate duplicates Z: 11 12.582 1.804 0.679 0.779 0.900 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 6 2.272 1.285 0.057 0.438 0.800 0.600 N 0.997 Z: 11 4.045 1.774 0.238 0.086 0.700 0.300 CB 1.420 11 residues pruned to eliminate duplicates Z: 13 13.280 1.807 0.211 0.864 1.000 0.583 CB 1.284 13 residues pruned to eliminate duplicates Z: 11 10.629 1.808 0.390 0.764 0.900 0.600 CB 1.175 11 residues pruned to eliminate duplicates Z: 16 13.315 1.851 0.195 0.881 1.000 0.867 CB 1.125 16 residues pruned to eliminate duplicates Z: 6 3.346 1.430 0.288 0.594 1.000 0.800 CB 0.742 Z: 12 9.100 1.817 0.590 0.564 0.818 0.727 N 1.091 12 residues pruned to eliminate duplicates Z: 6 3.647 1.277 0.131 0.537 1.000 0.600 N 1.088 Z: 11 5.772 1.676 0.112 0.571 0.900 0.600 CB 1.017 10 residues pruned to eliminate duplicates Z: 10 10.279 1.788 0.348 0.723 1.000 0.778 CB 1.163 10 residues pruned to eliminate duplicates Z: 8 5.296 2.025 0.350 0.832 0.857 0.714 CB 0.642 8 residues pruned to eliminate duplicates Z: 13 9.990 1.825 0.259 0.496 1.000 0.750 CB 1.261 13 residues pruned to eliminate duplicates Z: 10 7.344 1.584 0.532 0.315 1.000 0.444 N 1.237 Z: 8 4.246 1.579 0.341 0.453 0.857 0.286 N 0.928 Z: 9 4.353 1.440 0.654 0.382 0.750 0.625 CB 0.977 Z: 10 7.974 1.804 0.107 0.844 0.889 0.667 CB 1.114 10 residues pruned to eliminate duplicates Z: 6 6.867 1.610 0.116 0.841 1.000 1.000 CB 1.274 5 residues pruned to eliminate duplicates Z: 12 14.951 2.039 0.510 0.444 1.000 0.545 N 1.550 12 residues pruned to eliminate duplicates Z: 8 2.776 1.355 0.291 0.461 0.714 0.429 CB 0.874 6 1.999 1.460 0.200 0.313 0.600 0.600 CB 1.046 ? Z: 6 3.389 1.209 1.073 0.583 0.600 0.400 O 0.930 Z: 6 3.113 1.629 0.275 0.285 0.800 0.400 CB 1.067 6 1.591 1.115 0.231 0.299 0.800 0.800 N 0.811 ? Z: 8 2.718 1.467 0.466 0.194 0.714 0.286 O 0.963 Z: 6 7.017 1.648 0.382 0.562 1.000 0.600 CB 1.298 9 residues pruned to eliminate duplicates Z: 10 5.182 1.438 0.472 0.389 0.778 0.444 O 1.179 Z: 14 11.932 1.838 0.810 0.777 0.769 0.769 CB 1.013 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.247 1.566 0.386 0.429 1.000 1.000 CB 1.164 4 residues pruned to eliminate duplicates Z: 6 2.040 1.215 0.855 0.421 0.800 0.400 O 0.549 6 1.529 1.253 0.781 0.142 0.600 0.400 C 0.795 ? Z: 7 4.615 1.298 0.661 0.342 1.000 0.500 CB 1.037 6 residues pruned to eliminate duplicates Z: 9 9.380 1.865 0.427 0.544 0.875 0.375 CB 1.364 9 residues pruned to eliminate duplicates Z: 12 11.676 1.694 0.371 0.765 0.909 0.818 CB 1.318 10 residues pruned to eliminate duplicates Z: 10 12.051 1.830 0.428 0.718 1.000 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 9 7.104 1.723 0.280 0.711 0.875 0.250 CB 1.074 9 residues pruned to eliminate duplicates Z: 10 7.197 1.707 0.107 0.693 0.889 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 9 7.312 1.968 0.083 0.784 0.750 0.500 CB 1.260 9 residues pruned to eliminate duplicates Z: 12 5.804 1.725 0.377 0.489 0.727 0.455 CB 1.024 12 residues pruned to eliminate duplicates Z: 9 3.277 1.671 0.483 0.483 0.500 0.500 CB 0.952 8 residues pruned to eliminate duplicates Z: 11 5.355 1.300 0.528 0.514 0.900 0.400 CB 0.934 11 residues pruned to eliminate duplicates Z: 7 6.179 1.916 0.104 0.730 1.000 0.833 CB 0.969 7 residues pruned to eliminate duplicates Z: 15 6.205 1.666 0.277 0.337 0.786 0.357 CB 1.186 15 residues pruned to eliminate duplicates Z: 6 5.917 1.668 0.609 0.408 0.800 0.400 O 1.356 6 residues pruned to eliminate duplicates Z: 13 9.059 1.780 0.271 0.465 0.917 0.500 CB 1.306 13 residues pruned to eliminate duplicates Z: 16 6.691 1.744 0.299 0.348 0.733 0.467 CB 1.226 16 residues pruned to eliminate duplicates Z: 16 9.108 1.768 0.322 0.385 0.867 0.333 CB 1.312 16 residues pruned to eliminate duplicates Z: 6 3.431 1.651 0.111 0.288 0.800 0.200 CB 1.326 6 residues pruned to eliminate duplicates Z: 9 6.928 2.133 0.089 0.482 0.750 0.625 CB 1.432 8 residues pruned to eliminate duplicates Z: 6 2.687 1.489 0.312 0.297 0.800 0.600 CB 0.965 Z: 6 6.920 1.786 0.136 0.498 1.000 0.800 CB 1.528 6 residues pruned to eliminate duplicates Z: 13 8.558 1.766 0.227 0.516 0.917 0.417 CB 1.224 18 residues pruned to eliminate duplicates Z: 11 13.241 1.900 0.472 0.757 0.900 0.600 CB 1.324 12 residues pruned to eliminate duplicates Z: 12 16.597 1.888 0.430 0.882 1.000 0.636 CB 1.341 10 residues pruned to eliminate duplicates Z: 12 14.181 1.855 0.322 0.860 1.000 0.636 CB 1.282 12 residues pruned to eliminate duplicates Z: 12 11.074 1.931 0.218 0.879 0.909 0.727 CB 1.132 12 residues pruned to eliminate duplicates Z: 14 7.712 1.712 0.337 0.588 0.769 0.692 CB 1.116 14 residues pruned to eliminate duplicates Z: 12 13.384 1.839 0.586 0.723 0.909 0.727 CB 1.245 12 residues pruned to eliminate duplicates Z: 8 6.625 1.727 0.509 0.580 1.000 0.571 CB 0.889 6 residues pruned to eliminate duplicates Z: 14 11.857 1.728 0.409 0.822 0.923 0.615 CB 1.106 14 residues pruned to eliminate duplicates Z: 16 12.939 1.651 0.703 0.663 0.933 0.733 CB 1.095 17 residues pruned to eliminate duplicates Z: 6 4.515 1.414 1.259 0.428 0.800 0.600 CB 0.852 5 residues pruned to eliminate duplicates Z: 6 6.930 1.755 0.588 0.482 1.000 0.600 CB 1.133 6 residues pruned to eliminate duplicates Z: 7 2.977 1.517 0.399 0.329 0.667 0.333 O 1.036 7 residues pruned to eliminate duplicates Z: 14 13.961 1.827 0.652 0.673 0.923 0.615 CB 1.185 13 residues pruned to eliminate duplicates Z: 6 5.653 1.596 1.162 0.295 0.800 0.400 CB 1.152 6 residues pruned to eliminate duplicates Z: 11 14.258 1.886 0.759 0.695 1.000 0.600 CB 1.137 11 residues pruned to eliminate duplicates Z: 16 12.867 1.750 0.628 0.559 0.933 0.600 CB 1.179 16 residues pruned to eliminate duplicates Z: 17 9.033 1.678 0.437 0.497 0.938 0.625 CB 1.002 17 residues pruned to eliminate duplicates Z: 15 14.336 1.733 0.611 0.560 1.000 0.643 CB 1.295 14 residues pruned to eliminate duplicates Z: 6 2.475 1.446 0.740 0.264 0.600 0.200 N 0.960 5 residues pruned to eliminate duplicates Z: 8 3.545 1.524 0.597 0.211 0.714 0.143 N 1.085 8 residues pruned to eliminate duplicates Z: 11 9.784 1.897 0.416 0.496 0.900 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 14 11.009 1.838 0.367 0.369 0.923 0.538 O 1.514 14 residues pruned to eliminate duplicates Z: 13 10.290 1.917 0.367 0.428 0.833 0.500 CB 1.465 13 residues pruned to eliminate duplicates Z: 14 9.082 1.818 0.496 0.431 0.769 0.462 CB 1.293 14 residues pruned to eliminate duplicates Z: 13 11.693 1.933 0.535 0.440 0.833 0.500 CB 1.452 13 residues pruned to eliminate duplicates Z: 14 7.345 1.697 0.446 0.395 0.769 0.231 N 1.206 11 residues pruned to eliminate duplicates Z: 6 3.982 1.589 0.734 0.193 0.800 0.400 O 1.166 6 residues pruned to eliminate duplicates Z: 13 5.513 1.803 0.413 0.325 0.667 0.250 CB 1.136 13 residues pruned to eliminate duplicates Z: 16 8.286 1.771 0.370 0.414 0.733 0.267 N 1.315 16 residues pruned to eliminate duplicates Z: 14 8.788 1.883 0.379 0.420 0.692 0.308 CB 1.473 14 residues pruned to eliminate duplicates Z: 14 7.003 1.831 0.267 0.352 0.769 0.308 CB 1.276 14 residues pruned to eliminate duplicates Z: 13 8.998 1.880 0.417 0.416 0.750 0.333 CB 1.418 13 residues pruned to eliminate duplicates Z: 11 7.381 1.921 0.358 0.328 0.800 0.500 N 1.350 11 residues pruned to eliminate duplicates Z: 20 6.208 1.807 0.325 0.311 0.632 0.368 CB 1.161 20 residues pruned to eliminate duplicates Z: 17 6.530 1.854 0.158 0.290 0.812 0.250 CB 1.185 17 residues pruned to eliminate duplicates Z: 26 9.379 1.748 0.379 0.363 0.720 0.440 CB 1.253 26 residues pruned to eliminate duplicates Z: 6 3.547 1.763 -0.251 0.408 1.000 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 11 5.687 1.767 0.127 0.267 0.800 0.300 CB 1.471 11 residues pruned to eliminate duplicates Z: 7 9.402 1.599 0.751 0.738 0.833 0.333 N 1.329 7 residues pruned to eliminate duplicates Z: 12 6.164 1.249 0.615 0.585 0.909 0.636 N 0.934 12 residues pruned to eliminate duplicates Z: 8 7.063 1.563 0.510 0.505 0.857 0.429 CB 1.313 8 residues pruned to eliminate duplicates Z: 6 4.039 1.482 0.957 0.557 0.600 0.400 N 0.981 6 residues pruned to eliminate duplicates Z: 10 9.880 1.974 0.268 0.590 0.889 0.444 CB 1.357 11 residues pruned to eliminate duplicates Z: 12 13.033 1.894 0.408 0.875 1.000 0.727 CB 1.072 12 residues pruned to eliminate duplicates Z: 10 7.412 1.862 0.186 0.604 0.778 0.444 CB 1.303 9 residues pruned to eliminate duplicates Z: 13 9.436 1.842 0.162 0.863 0.917 0.333 CB 1.019 13 residues pruned to eliminate duplicates Z: 8 11.186 1.950 0.382 0.836 1.000 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 14 10.323 1.810 0.582 0.614 0.846 0.385 CB 1.060 14 residues pruned to eliminate duplicates Z: 17 6.696 1.711 0.568 0.593 0.688 0.438 CB 0.830 17 residues pruned to eliminate duplicates Z: 13 9.706 1.874 0.255 0.667 0.917 0.583 CB 1.114 13 residues pruned to eliminate duplicates Z: 17 7.846 1.739 0.434 0.530 0.812 0.438 CB 0.940 17 residues pruned to eliminate duplicates Z: 16 9.618 1.753 0.417 0.569 0.800 0.467 CB 1.170 15 residues pruned to eliminate duplicates Z: 13 10.943 1.788 0.477 0.798 0.917 0.750 CB 1.005 13 residues pruned to eliminate duplicates Z: 9 8.627 1.852 0.402 0.855 1.000 0.750 CB 0.867 9 residues pruned to eliminate duplicates Z: 15 10.251 1.733 0.280 0.729 0.929 0.643 CB 1.083 15 residues pruned to eliminate duplicates Z: 8 4.579 1.491 0.582 0.357 0.857 0.429 CB 0.999 8 residues pruned to eliminate duplicates Z: 7 4.929 1.589 0.334 0.404 0.833 0.667 N 1.260 12 residues pruned to eliminate duplicates Z: 6 5.018 1.769 0.288 0.372 1.000 0.600 O 1.129 6 residues pruned to eliminate duplicates Z: 7 5.840 1.775 0.100 0.478 1.000 0.333 CB 1.248 7 residues pruned to eliminate duplicates Z: 18 8.602 1.940 0.154 0.488 0.824 0.412 CB 1.146 18 residues pruned to eliminate duplicates Z: 9 3.202 1.767 0.106 0.450 0.625 0.250 CB 0.976 6 0.924 1.359 0.378 0.249 0.800 0.600 CB 0.368 ? Z: 6 8.185 1.855 0.406 0.466 1.000 0.800 CB 1.453 6 residues pruned to eliminate duplicates Z: 11 14.725 2.061 0.739 0.505 0.900 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 18 15.622 1.946 0.551 0.414 0.941 0.529 N 1.459 18 residues pruned to eliminate duplicates Z: 14 12.232 2.004 0.322 0.527 0.923 0.538 CB 1.352 14 residues pruned to eliminate duplicates Z: 22 12.228 1.945 0.408 0.443 0.905 0.619 CB 1.142 22 residues pruned to eliminate duplicates Z: 18 11.374 1.887 0.390 0.349 0.882 0.588 N 1.404 18 residues pruned to eliminate duplicates Z: 13 11.502 1.923 0.495 0.441 0.917 0.417 CB 1.339 13 residues pruned to eliminate duplicates Z: 18 11.190 1.910 0.392 0.450 0.824 0.529 CB 1.305 27 residues pruned to eliminate duplicates Z: 14 6.804 1.697 0.666 0.373 0.692 0.308 N 1.105 Z: 13 9.441 1.722 0.580 0.718 0.833 0.583 CB 0.987 27 residues pruned to eliminate duplicates Z: 14 15.713 1.869 0.613 0.758 0.923 0.615 CB 1.245 14 residues pruned to eliminate duplicates Z: 14 15.286 1.910 0.659 0.724 0.923 0.615 CB 1.184 14 residues pruned to eliminate duplicates Z: 15 16.229 1.952 0.565 0.645 0.929 0.643 CB 1.336 15 residues pruned to eliminate duplicates Z: 10 14.662 1.875 0.724 0.804 0.778 0.667 CB 1.491 10 residues pruned to eliminate duplicates Z: 15 16.198 1.898 0.572 0.695 0.857 0.714 CB 1.417 15 residues pruned to eliminate duplicates Z: 15 15.995 1.930 0.566 0.617 0.857 0.571 CB 1.477 15 residues pruned to eliminate duplicates Z: 13 19.116 2.001 0.799 0.732 0.917 0.750 CB 1.358 14 residues pruned to eliminate duplicates Z: 13 26.599 2.007 0.845 0.825 1.000 0.750 CB 1.564 14 residues pruned to eliminate duplicates Z: 12 18.749 1.938 0.556 0.842 0.909 0.727 CB 1.536 12 residues pruned to eliminate duplicates Z: 7 2.575 1.466 0.121 0.395 0.667 0.333 O 1.072 3 residues pruned to eliminate duplicates Z: 12 14.888 1.980 0.277 0.706 0.909 0.636 CB 1.620 12 residues pruned to eliminate duplicates Z: 12 8.100 1.628 0.632 0.377 0.727 0.364 N 1.440 12 residues pruned to eliminate duplicates Z: 11 12.243 2.087 0.210 0.704 0.900 0.800 CB 1.415 11 residues pruned to eliminate duplicates Z: 13 7.979 1.834 0.442 0.445 0.750 0.417 CB 1.229 13 residues pruned to eliminate duplicates Z: 20 10.384 1.893 0.174 0.618 0.842 0.579 CB 1.138 20 residues pruned to eliminate duplicates Z: 17 14.549 1.987 0.369 0.750 0.875 0.625 CB 1.222 17 residues pruned to eliminate duplicates Z: 16 13.268 1.946 0.389 0.680 0.867 0.600 CB 1.239 16 residues pruned to eliminate duplicates Z: 18 15.470 1.981 0.225 0.748 0.941 0.647 CB 1.317 18 residues pruned to eliminate duplicates Z: 22 11.664 1.790 0.516 0.521 0.857 0.571 CB 1.072 22 residues pruned to eliminate duplicates Z: 11 18.068 1.994 0.556 0.911 1.000 0.900 CB 1.305 11 residues pruned to eliminate duplicates Z: 15 19.551 2.022 0.513 0.879 1.000 0.786 CB 1.239 18 residues pruned to eliminate duplicates Z: 14 18.067 1.973 0.586 0.899 0.923 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 14 16.385 1.991 0.389 0.893 1.000 0.769 CB 1.180 14 residues pruned to eliminate duplicates Z: 18 15.764 2.004 0.357 0.768 0.882 0.824 CB 1.257 15 residues pruned to eliminate duplicates Z: 14 14.391 1.982 0.246 0.879 0.923 0.692 CB 1.270 14 residues pruned to eliminate duplicates Z: 18 18.529 1.990 0.591 0.733 0.941 0.588 CB 1.223 18 residues pruned to eliminate duplicates Z: 24 10.697 1.957 0.278 0.379 0.826 0.261 CB 1.228 24 residues pruned to eliminate duplicates Z: 15 12.040 2.057 0.496 0.351 0.929 0.429 CB 1.323 16 residues pruned to eliminate duplicates Z: 6 4.238 1.907 0.320 0.242 0.800 0.200 N 1.268 6 residues pruned to eliminate duplicates Z: 10 10.414 2.176 0.422 0.425 0.889 0.556 CB 1.365 10 residues pruned to eliminate duplicates Z: 6 6.371 1.804 0.751 0.383 0.800 0.600 CB 1.276 6 residues pruned to eliminate duplicates Z: 15 10.472 2.019 0.548 0.308 0.857 0.429 N 1.293 15 residues pruned to eliminate duplicates Z: 10 7.924 2.154 0.407 0.471 0.889 0.556 CB 1.010 10 residues pruned to eliminate duplicates Z: 15 8.117 1.901 0.566 0.319 0.714 0.357 CB 1.246 14 residues pruned to eliminate duplicates Z: 9 7.099 1.592 0.412 0.545 0.875 0.375 N 1.221 Z: 14 9.838 2.079 0.352 0.305 0.923 0.385 CB 1.306 14 residues pruned to eliminate duplicates Z: 16 10.105 2.001 0.202 0.440 0.800 0.467 CB 1.443 25 residues pruned to eliminate duplicates Z: 9 6.132 1.954 0.107 0.464 0.750 0.250 CB 1.387 Z: 8 4.461 1.676 0.007 0.794 0.857 0.143 CB 0.901 5 residues pruned to eliminate duplicates Z: 6 3.493 1.903 0.133 0.355 0.800 0.000 CB 1.059 6 residues pruned to eliminate duplicates Z: 7 4.294 1.866 0.178 0.621 0.667 0.000 CB 1.067 7 residues pruned to eliminate duplicates Z: 26 13.216 2.034 0.220 0.418 0.880 0.480 CB 1.318 37 residues pruned to eliminate duplicates Z: 7 3.654 1.430 0.358 0.456 0.833 0.500 CB 0.964 7 residues pruned to eliminate duplicates Z: 8 9.503 2.107 0.337 0.682 1.000 0.857 CB 1.079 8 residues pruned to eliminate duplicates Z: 7 5.904 1.716 0.443 0.384 1.000 0.333 CB 1.101 Z: 14 24.202 2.076 0.596 0.739 1.000 0.769 CB 1.636 14 residues pruned to eliminate duplicates Z: 12 23.344 2.204 0.499 0.782 1.000 0.727 CB 1.663 12 residues pruned to eliminate duplicates Z: 12 22.371 1.994 0.793 0.766 1.000 0.636 CB 1.491 12 residues pruned to eliminate duplicates Z: 16 19.364 2.150 0.523 0.553 0.933 0.467 CB 1.554 23 residues pruned to eliminate duplicates Z: 15 17.745 2.057 0.728 0.550 0.857 0.571 CB 1.482 17 residues pruned to eliminate duplicates Z: 12 31.090 2.092 0.883 0.856 1.000 0.636 N 1.756 12 residues pruned to eliminate duplicates Z: 13 23.134 1.961 0.940 0.773 0.917 0.417 CB 1.504 13 residues pruned to eliminate duplicates Z: 17 22.152 2.127 0.692 0.605 0.875 0.562 CB 1.591 16 residues pruned to eliminate duplicates Z: 11 29.472 2.089 1.044 0.812 1.000 0.500 CB 1.663 11 residues pruned to eliminate duplicates Z: 17 21.219 2.134 0.586 0.596 0.938 0.562 CB 1.525 17 residues pruned to eliminate duplicates Z: 24 18.662 2.029 0.581 0.542 0.870 0.522 CB 1.339 24 residues pruned to eliminate duplicates Z: 22 18.195 2.059 0.550 0.543 0.857 0.429 CB 1.392 23 residues pruned to eliminate duplicates Z: 6 8.220 1.747 0.669 0.405 1.000 0.400 CA 1.393 5 residues pruned to eliminate duplicates Z: 9 11.946 2.112 0.456 0.570 0.750 0.500 O 1.712 9 residues pruned to eliminate duplicates Z: 14 9.688 1.764 0.395 0.521 0.846 0.385 N 1.264 14 residues pruned to eliminate duplicates Z: 9 10.483 1.689 0.683 0.786 0.875 0.375 CB 1.159 9 residues pruned to eliminate duplicates Z: 16 14.134 1.914 0.531 0.556 0.800 0.467 N 1.474 18 residues pruned to eliminate duplicates Z: 8 7.918 1.965 0.377 0.724 0.714 0.429 CB 1.265 8 residues pruned to eliminate duplicates Z: 18 11.741 2.006 0.196 0.549 0.765 0.471 N 1.479 18 residues pruned to eliminate duplicates Z: 17 13.682 1.929 0.305 0.559 0.875 0.562 CB 1.467 17 residues pruned to eliminate duplicates Z: 19 17.861 1.990 0.364 0.683 0.944 0.611 CB 1.388 17 residues pruned to eliminate duplicates Z: 14 15.152 1.923 0.297 0.799 1.000 0.615 CB 1.297 14 residues pruned to eliminate duplicates Z: 20 16.716 1.901 0.414 0.635 0.947 0.579 CB 1.328 22 residues pruned to eliminate duplicates Z: 15 13.608 1.853 0.447 0.746 0.929 0.571 CB 1.173 15 residues pruned to eliminate duplicates Z: 6 4.917 1.873 0.293 0.724 0.800 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 22 11.193 1.836 0.434 0.336 0.810 0.524 CB 1.370 19 residues pruned to eliminate duplicates Z: 16 13.953 1.791 0.465 0.721 1.000 0.800 CB 1.124 16 residues pruned to eliminate duplicates Z: 20 18.690 1.952 0.492 0.557 0.895 0.526 CB 1.556 16 residues pruned to eliminate duplicates Z: 11 11.174 1.713 0.491 0.848 1.000 0.800 CB 1.026 11 residues pruned to eliminate duplicates Z: 8 5.617 1.628 0.339 0.428 0.857 0.286 CB 1.225 8 residues pruned to eliminate duplicates Z: 8 11.697 1.839 0.745 0.707 0.857 0.714 CB 1.332 8 residues pruned to eliminate duplicates Z: 11 15.463 1.845 0.636 0.814 0.900 0.700 CB 1.370 11 residues pruned to eliminate duplicates Z: 11 13.340 1.773 0.561 0.808 1.000 0.700 CB 1.165 11 residues pruned to eliminate duplicates Z: 13 10.880 1.696 0.470 0.764 0.917 0.833 CB 1.088 13 residues pruned to eliminate duplicates Z: 15 9.777 1.791 0.415 0.574 0.857 0.786 CB 1.120 15 residues pruned to eliminate duplicates Z: 11 15.214 1.863 0.653 0.831 1.000 0.900 CB 1.174 11 residues pruned to eliminate duplicates Z: 11 15.231 1.860 0.583 0.858 1.000 0.900 CB 1.204 11 residues pruned to eliminate duplicates Z: 14 15.684 1.888 0.609 0.761 1.000 0.615 CB 1.135 14 residues pruned to eliminate duplicates Z: 10 4.995 1.651 0.502 0.348 0.778 0.333 CB 1.018 10 residues pruned to eliminate duplicates Z: 20 16.795 1.802 0.718 0.461 0.895 0.474 CB 1.447 16 residues pruned to eliminate duplicates Z: 14 19.661 1.913 0.853 0.820 1.000 0.769 CB 1.166 18 residues pruned to eliminate duplicates Z: 13 17.277 1.974 0.849 0.812 1.000 0.833 CB 1.041 13 residues pruned to eliminate duplicates Z: 14 14.762 1.969 0.686 0.650 0.923 0.615 CB 1.161 14 residues pruned to eliminate duplicates Z: 17 17.332 1.937 0.713 0.684 0.938 0.688 CB 1.177 26 residues pruned to eliminate duplicates Z: 14 14.891 1.912 0.714 0.803 0.846 0.846 CB 1.143 14 residues pruned to eliminate duplicates Z: 16 11.853 1.805 0.737 0.599 0.733 0.533 N 1.211 16 residues pruned to eliminate duplicates Z: 14 12.779 1.949 0.639 0.632 0.846 0.615 CB 1.158 14 residues pruned to eliminate duplicates Z: 17 14.249 1.882 0.833 0.565 0.812 0.438 CB 1.193 17 residues pruned to eliminate duplicates Z: 15 15.433 1.905 0.578 0.704 0.929 0.786 CB 1.227 15 residues pruned to eliminate duplicates Z: 12 13.365 1.902 0.488 0.733 1.000 0.727 CB 1.155 12 residues pruned to eliminate duplicates Z: 17 15.603 1.828 0.574 0.688 0.938 0.688 CB 1.217 17 residues pruned to eliminate duplicates Z: 10 3.917 1.612 0.421 0.181 0.667 0.333 N 1.256 Z: 12 13.611 1.651 0.623 0.864 0.909 0.818 O 1.235 17 residues pruned to eliminate duplicates Z: 11 15.013 1.826 0.635 0.861 0.900 0.800 CB 1.298 11 residues pruned to eliminate duplicates Z: 10 7.400 1.717 0.454 0.650 0.889 0.667 N 0.966 10 residues pruned to eliminate duplicates Z: 15 11.578 1.728 0.376 0.676 0.857 0.714 CB 1.291 15 residues pruned to eliminate duplicates Z: 11 14.432 1.970 0.474 0.818 0.900 0.800 CB 1.325 11 residues pruned to eliminate duplicates Z: 11 9.590 1.799 0.523 0.706 0.800 0.700 N 1.147 11 residues pruned to eliminate duplicates Z: 10 14.428 1.948 0.380 0.853 0.889 0.667 N 1.488 10 residues pruned to eliminate duplicates Z: 12 14.545 1.877 0.443 0.834 1.000 0.909 CB 1.214 12 residues pruned to eliminate duplicates Z: 10 14.690 1.968 0.248 0.815 1.000 0.667 N 1.517 10 residues pruned to eliminate duplicates Z: 13 9.613 1.836 0.239 0.580 0.833 0.750 CB 1.355 13 residues pruned to eliminate duplicates Z: 14 11.201 1.832 0.397 0.602 0.846 0.769 CB 1.301 14 residues pruned to eliminate duplicates Z: 11 15.871 1.938 0.337 0.872 1.000 0.700 CB 1.411 11 residues pruned to eliminate duplicates Z: 8 7.179 2.064 -0.031 0.420 0.857 0.286 N 1.720 9 residues pruned to eliminate duplicates Z: 7 3.811 1.652 0.457 0.293 0.667 0.333 N 1.222 Z: 8 4.912 1.593 0.150 0.457 1.000 0.286 O 1.060 14 residues pruned to eliminate duplicates Z: 8 3.003 1.437 0.335 0.311 0.857 0.143 CB 0.852 8 residues pruned to eliminate duplicates Z: 21 21.170 1.939 0.431 0.712 1.000 0.550 CB 1.408 23 residues pruned to eliminate duplicates Z: 17 14.769 1.898 0.287 0.772 0.938 0.750 CB 1.267 17 residues pruned to eliminate duplicates Z: 21 14.066 1.936 0.311 0.569 0.900 0.600 CB 1.288 21 residues pruned to eliminate duplicates Z: 19 11.329 1.957 0.060 0.521 0.889 0.500 CB 1.418 19 residues pruned to eliminate duplicates Z: 22 15.518 1.904 0.201 0.683 0.952 0.571 CB 1.315 22 residues pruned to eliminate duplicates Z: 21 18.197 1.972 0.332 0.639 0.950 0.450 CB 1.431 22 residues pruned to eliminate duplicates Z: 13 17.666 1.792 0.623 0.867 1.000 0.667 CB 1.283 12 residues pruned to eliminate duplicates Z: 14 17.400 1.811 0.657 0.812 0.923 0.769 CB 1.328 14 residues pruned to eliminate duplicates Z: 17 15.504 1.922 0.350 0.555 0.938 0.625 CB 1.510 17 residues pruned to eliminate duplicates Z: 21 16.364 1.948 0.301 0.699 0.900 0.650 CB 1.338 21 residues pruned to eliminate duplicates Z: 11 12.257 1.805 0.601 0.733 0.800 0.700 CB 1.360 11 residues pruned to eliminate duplicates Z: 10 17.766 1.887 0.654 0.908 1.000 0.778 CB 1.348 10 residues pruned to eliminate duplicates Z: 11 12.335 1.928 0.610 0.723 0.800 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 18 20.281 1.913 0.540 0.714 1.000 0.706 CB 1.375 18 residues pruned to eliminate duplicates Z: 22 19.055 1.948 0.370 0.687 0.952 0.524 CB 1.379 22 residues pruned to eliminate duplicates Z: 8 3.665 1.596 0.011 0.434 0.857 0.571 CB 1.072 6 residues pruned to eliminate duplicates Z: 7 6.059 1.407 0.247 0.807 1.000 1.000 N 1.080 12 residues pruned to eliminate duplicates Z: 8 9.378 1.503 0.710 0.805 1.000 0.857 CB 1.057 8 residues pruned to eliminate duplicates Z: 8 8.664 1.467 0.640 0.781 1.000 0.857 CB 1.063 8 residues pruned to eliminate duplicates Z: 7 2.857 1.652 0.091 0.447 0.833 0.500 O 0.820 7 residues pruned to eliminate duplicates Z: 16 9.795 1.838 0.219 0.533 0.933 0.533 CB 1.170 15 residues pruned to eliminate duplicates Z: 6 4.516 1.727 0.280 0.405 0.800 0.400 CB 1.262 6 residues pruned to eliminate duplicates Z: 13 7.772 1.890 0.135 0.567 0.833 0.333 CB 1.176 13 residues pruned to eliminate duplicates Z: 14 10.213 1.872 0.292 0.457 0.923 0.231 N 1.325 15 residues pruned to eliminate duplicates Z: 11 14.201 1.734 0.496 0.899 1.000 0.800 CB 1.238 11 residues pruned to eliminate duplicates Z: 6 6.720 1.625 0.424 0.883 1.000 1.000 O 0.939 6 residues pruned to eliminate duplicates Z: 7 5.988 1.517 0.559 0.574 0.833 0.667 N 1.155 7 residues pruned to eliminate duplicates Z: 11 12.501 1.769 0.699 0.595 0.800 0.500 O 1.502 11 residues pruned to eliminate duplicates Z: 9 11.620 1.983 0.461 0.706 0.750 0.500 CB 1.569 10 residues pruned to eliminate duplicates Z: 8 8.520 1.875 0.279 0.731 0.857 0.714 CB 1.273 8 residues pruned to eliminate duplicates Z: 12 13.042 1.838 0.507 0.595 0.909 0.545 CB 1.426 12 residues pruned to eliminate duplicates Z: 10 12.595 1.903 0.520 0.797 1.000 0.556 CB 1.119 10 residues pruned to eliminate duplicates Z: 15 11.181 1.759 0.290 0.631 0.857 0.429 CB 1.359 15 residues pruned to eliminate duplicates Z: 14 15.268 1.838 0.427 0.711 0.923 0.538 O 1.445 14 residues pruned to eliminate duplicates Z: 14 15.608 1.769 0.570 0.664 0.923 0.615 O 1.451 14 residues pruned to eliminate duplicates Z: 13 11.066 1.878 0.231 0.697 0.833 0.667 CB 1.384 13 residues pruned to eliminate duplicates Z: 7 3.863 1.664 0.077 0.418 0.667 0.333 N 1.438 Z: 13 11.809 1.813 0.584 0.712 0.750 0.583 N 1.306 13 residues pruned to eliminate duplicates Z: 8 10.815 1.878 0.513 0.768 0.857 0.857 O 1.324 11 residues pruned to eliminate duplicates Z: 9 12.423 1.891 0.185 0.893 1.000 1.000 CB 1.407 9 residues pruned to eliminate duplicates Z: 7 10.337 1.827 0.558 0.745 1.000 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 9 6.263 1.861 0.044 0.523 0.750 0.500 CB 1.486 7 residues pruned to eliminate duplicates Z: 9 10.502 1.775 0.443 0.894 1.000 1.000 CB 1.039 9 residues pruned to eliminate duplicates Z: 14 13.098 1.813 0.538 0.571 0.846 0.615 CB 1.438 12 residues pruned to eliminate duplicates Z: 10 13.355 1.807 0.481 0.831 1.000 0.778 CB 1.250 10 residues pruned to eliminate duplicates Z: 8 11.990 1.938 0.499 0.809 1.000 0.857 CB 1.192 8 residues pruned to eliminate duplicates Z: 13 12.113 1.877 0.496 0.647 0.917 0.667 CB 1.185 14 residues pruned to eliminate duplicates Z: 8 11.980 1.868 0.293 0.870 1.000 0.714 CB 1.369 8 residues pruned to eliminate duplicates Z: 8 3.985 1.602 0.460 0.424 0.714 0.286 CB 0.976 5 residues pruned to eliminate duplicates Z: 17 23.354 1.936 0.688 0.799 0.938 0.750 CB 1.468 21 residues pruned to eliminate duplicates Z: 15 19.891 1.981 0.677 0.698 0.857 0.643 CB 1.558 15 residues pruned to eliminate duplicates Z: 16 18.387 1.866 0.640 0.710 0.933 0.600 N 1.373 16 residues pruned to eliminate duplicates Z: 15 17.574 1.913 0.799 0.700 0.857 0.500 N 1.328 17 residues pruned to eliminate duplicates Z: 12 23.449 2.019 0.842 0.863 0.909 0.818 N 1.535 12 residues pruned to eliminate duplicates Z: 19 16.507 1.972 0.614 0.609 0.833 0.444 CB 1.323 19 residues pruned to eliminate duplicates Z: 15 15.781 1.901 0.724 0.603 0.929 0.643 N 1.256 15 residues pruned to eliminate duplicates Z: 14 24.298 2.084 0.646 0.846 0.923 0.538 CB 1.582 14 residues pruned to eliminate duplicates Z: 15 19.410 2.013 0.801 0.756 0.857 0.714 N 1.329 15 residues pruned to eliminate duplicates Z: 19 15.008 1.983 0.601 0.583 0.778 0.556 CB 1.322 19 residues pruned to eliminate duplicates Z: 13 21.673 2.158 0.703 0.839 0.833 0.583 CB 1.525 13 residues pruned to eliminate duplicates Z: 12 22.423 2.099 0.830 0.830 0.909 0.636 CB 1.455 12 residues pruned to eliminate duplicates Z: 20 17.566 2.042 0.459 0.654 0.895 0.737 CB 1.310 15 residues pruned to eliminate duplicates Z: 16 20.746 2.015 0.691 0.711 0.933 0.733 CB 1.391 16 residues pruned to eliminate duplicates Z: 20 14.705 2.033 0.355 0.654 0.895 0.684 CB 1.186 20 residues pruned to eliminate duplicates Z: 20 18.049 2.058 0.441 0.693 0.895 0.632 CB 1.308 20 residues pruned to eliminate duplicates Z: 15 13.870 1.973 0.340 0.601 0.929 0.643 CB 1.371 15 residues pruned to eliminate duplicates Z: 23 13.018 1.937 0.345 0.653 0.864 0.682 CB 1.070 23 residues pruned to eliminate duplicates Z: 21 21.781 1.969 0.745 0.693 0.900 0.750 CB 1.319 21 residues pruned to eliminate duplicates Z: 8 15.689 2.144 0.639 0.857 0.857 0.857 CB 1.452 11 residues pruned to eliminate duplicates Z: 11 11.840 2.027 0.539 0.807 0.700 0.600 CB 1.312 11 residues pruned to eliminate duplicates Z: 10 16.891 2.123 0.405 0.821 0.889 0.556 CB 1.607 10 residues pruned to eliminate duplicates Z: 12 15.527 1.993 0.511 0.720 0.909 0.727 CB 1.402 12 residues pruned to eliminate duplicates Z: 9 21.272 2.169 0.619 0.903 1.000 1.000 CB 1.527 9 residues pruned to eliminate duplicates Z: 12 10.912 1.966 0.426 0.847 0.727 0.636 CB 1.198 12 residues pruned to eliminate duplicates Z: 12 15.769 2.021 0.413 0.736 0.909 0.636 CB 1.482 9 residues pruned to eliminate duplicates Z: 12 12.630 1.918 0.507 0.703 0.909 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 13 13.665 1.942 0.421 0.815 0.917 0.750 CB 1.186 13 residues pruned to eliminate duplicates Z: 13 15.356 1.952 0.590 0.740 0.833 0.500 CB 1.382 13 residues pruned to eliminate duplicates Z: 12 12.727 1.889 0.325 0.624 0.909 0.273 N 1.500 11 residues pruned to eliminate duplicates Z: 14 17.566 1.832 0.452 0.705 1.000 0.692 O 1.520 14 residues pruned to eliminate duplicates Z: 11 11.879 1.949 0.393 0.538 0.900 0.400 CB 1.481 11 residues pruned to eliminate duplicates Z: 11 9.580 2.030 0.321 0.605 0.700 0.600 CB 1.461 11 residues pruned to eliminate duplicates Z: 12 13.668 1.914 0.551 0.646 0.909 0.455 N 1.332 12 residues pruned to eliminate duplicates Z: 11 9.513 2.045 -0.032 0.699 0.900 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 13 13.963 1.949 0.269 0.644 0.917 0.583 N 1.553 13 residues pruned to eliminate duplicates Z: 14 20.940 1.988 0.497 0.764 1.000 0.538 N 1.543 14 residues pruned to eliminate duplicates Z: 15 16.912 1.914 0.325 0.696 1.000 0.571 N 1.490 15 residues pruned to eliminate duplicates Z: 14 20.078 2.000 0.448 0.739 1.000 0.692 N 1.552 14 residues pruned to eliminate duplicates Z: 15 15.967 1.927 0.336 0.707 0.929 0.786 N 1.479 15 residues pruned to eliminate duplicates Z: 15 20.216 1.897 0.442 0.761 1.000 0.714 N 1.565 15 residues pruned to eliminate duplicates Z: 9 15.327 1.883 0.743 0.622 1.000 0.375 CB 1.471 9 residues pruned to eliminate duplicates Z: 9 13.363 1.857 0.518 0.832 1.000 0.750 O 1.258 9 residues pruned to eliminate duplicates Z: 10 14.838 1.756 0.555 0.729 1.000 0.556 O 1.474 10 residues pruned to eliminate duplicates Z: 9 15.852 1.876 0.616 0.773 1.000 0.500 O 1.452 11 residues pruned to eliminate duplicates Z: 11 16.853 1.760 0.727 0.807 1.000 0.500 N 1.342 9 residues pruned to eliminate duplicates Z: 11 10.758 1.706 0.524 0.651 0.900 0.600 N 1.263 11 residues pruned to eliminate duplicates Z: 7 6.291 1.863 0.510 0.365 0.833 0.333 CB 1.266 7 residues pruned to eliminate duplicates Z: 8 4.276 1.692 0.277 0.297 1.000 0.286 CB 0.938 Z: 6 4.219 1.705 0.326 0.584 0.800 0.400 CB 0.963 7 residues pruned to eliminate duplicates 535 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 6 E: 6 F: 9 G: 6 H: 10 I: 6 J: 7 K: 9 L: 13 M: 16 N: 9 O: 11 P: 13 Q: 10 R: 15 S: 12 T: 15 U: 8 V: 19 W: 17 X: 19 Y: 26 Z: 19 Z: 23 Z: 11 Z: 18 Z: 17 Z: 23 Z: 17 Z: 14 Z: 16 Z: 21 Z: 12 Z: 9 Z: 11 Z: 8 Z: 6 Z: 28 CC for partial structure against native data = 19.81 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.515, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.635, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.633, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4147 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 950 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 20.510 2.031 0.466 0.873 1.000 0.800 O 1.587 B: 11 22.325 2.035 0.664 0.866 1.000 0.900 O 1.527 11 residues pruned to eliminate duplicates C: 17 16.761 1.694 0.743 0.818 1.000 0.500 CB 1.077 D: 12 25.325 1.996 0.711 0.810 1.000 0.909 O 1.707 11 residues pruned to eliminate duplicates E: 17 15.140 1.750 0.616 0.776 0.875 0.750 CB 1.199 17 residues pruned to eliminate duplicates F: 10 13.731 2.064 0.235 0.833 1.000 0.778 CB 1.348 G: 10 6.156 1.735 0.265 0.477 0.889 0.444 O 1.077 H: 11 21.527 2.035 0.604 0.867 1.000 0.800 O 1.525 11 residues pruned to eliminate duplicates I: 14 18.592 2.087 0.457 0.838 0.923 0.615 CB 1.374 J: 10 16.497 2.046 0.562 0.803 1.000 0.667 CB 1.321 K: 8 9.132 2.045 0.053 0.810 0.857 0.714 O 1.426 8 residues pruned to eliminate duplicates L: 6 4.100 2.054 -0.050 0.749 0.800 0.600 CB 0.941 M: 9 18.130 2.116 0.460 0.848 1.000 0.875 CB 1.538 10 residues pruned to eliminate duplicates N: 10 18.196 2.127 0.382 0.896 1.000 0.889 CB 1.477 9 residues pruned to eliminate duplicates O: 18 6.792 1.696 0.199 0.395 0.765 0.353 CB 1.184 P: 10 6.299 1.762 0.200 0.463 0.889 0.667 CB 1.160 6 residues pruned to eliminate duplicates Q: 17 14.748 1.750 0.774 0.742 0.875 0.625 CB 1.093 17 residues pruned to eliminate duplicates R: 11 23.387 2.102 0.436 0.890 1.000 0.800 CB 1.763 11 residues pruned to eliminate duplicates S: 6 7.396 1.859 0.832 0.336 1.000 0.600 CB 1.162 T: 12 11.093 1.915 0.497 0.754 0.818 0.636 CB 1.137 12 residues pruned to eliminate duplicates U: 8 4.140 1.541 0.240 0.494 0.714 0.571 O 1.154 8 residues pruned to eliminate duplicates V: 10 16.423 2.127 0.367 0.870 0.889 0.667 CB 1.546 10 residues pruned to eliminate duplicates W: 10 10.899 1.991 0.448 0.763 0.778 0.778 CB 1.282 10 residues pruned to eliminate duplicates X: 11 19.271 1.953 0.720 0.797 0.900 0.700 O 1.554 11 residues pruned to eliminate duplicates Y: 8 8.017 1.805 0.428 0.682 0.857 0.714 CB 1.160 6 1.801 1.700 0.076 0.289 0.600 0.400 CB 0.931 ? Z: 11 4.240 1.894 0.750 0.685 0.800 0.500 CB 0.427 Z: 7 7.438 2.019 0.289 0.576 1.000 0.667 CB 1.085 Z: 15 15.215 1.968 0.483 0.825 0.929 0.571 CB 1.133 Z: 14 9.463 1.869 0.316 0.745 0.692 0.385 CB 1.238 14 residues pruned to eliminate duplicates Z: 9 23.516 2.003 0.816 0.878 1.000 0.750 O 1.659 9 residues pruned to eliminate duplicates Z: 21 9.410 1.874 0.334 0.349 0.800 0.350 CB 1.240 Z: 13 6.523 2.023 0.377 0.187 0.667 0.417 CB 1.475 15 residues pruned to eliminate duplicates Z: 12 11.008 1.971 0.275 0.879 0.909 0.727 CB 1.053 9 residues pruned to eliminate duplicates Z: 9 7.565 1.778 0.636 0.561 0.750 0.250 CB 1.156 9 residues pruned to eliminate duplicates Z: 11 17.316 1.776 0.831 0.866 1.000 0.800 N 1.233 Z: 6 3.513 1.839 0.159 0.816 0.800 0.600 CB 0.700 Z: 16 15.860 2.019 0.389 0.713 0.867 0.467 CB 1.389 15 residues pruned to eliminate duplicates Z: 10 3.982 1.712 0.287 0.403 0.556 0.444 N 1.201 Z: 7 6.795 1.800 0.639 0.887 1.000 0.833 CB 0.678 Z: 8 5.948 1.904 0.199 0.898 1.000 1.000 CB 0.704 Z: 14 12.343 1.967 0.500 0.903 0.923 0.538 CB 0.896 11 residues pruned to eliminate duplicates Z: 13 15.115 1.876 0.247 0.787 1.000 0.667 CB 1.449 Z: 12 7.895 1.916 0.649 0.758 0.909 0.545 CB 0.659 12 residues pruned to eliminate duplicates Z: 7 5.375 1.833 -0.053 0.581 0.833 0.500 CB 1.403 Z: 12 17.022 1.900 0.554 0.856 1.000 0.909 CB 1.282 Z: 7 8.866 1.694 0.815 0.773 0.833 0.667 N 1.109 7 residues pruned to eliminate duplicates Z: 6 6.247 1.820 0.459 0.666 0.800 0.600 CB 1.127 Z: 7 4.716 1.679 0.290 0.390 1.000 0.500 CB 0.999 Z: 7 7.269 1.892 0.415 0.734 0.833 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 9 4.889 1.620 0.146 0.498 0.750 0.500 O 1.244 Z: 6 3.090 1.557 1.028 0.504 0.600 0.400 N 0.726 Z: 12 6.226 1.874 0.447 0.283 0.636 0.364 CB 1.389 Z: 13 10.810 1.855 0.838 0.427 0.917 0.667 CB 1.077 13 residues pruned to eliminate duplicates Z: 6 10.519 1.832 0.778 0.696 0.800 0.800 N 1.509 Z: 12 8.802 1.723 0.188 0.774 0.909 0.545 CB 1.119 Z: 8 6.266 1.784 0.511 0.552 0.714 0.571 CB 1.169 6 residues pruned to eliminate duplicates Z: 7 3.122 1.815 0.281 0.391 0.667 0.333 O 0.923 Z: 10 9.232 1.939 0.351 0.849 0.778 0.556 CB 1.119 Z: 26 10.998 1.880 0.170 0.412 0.880 0.360 CB 1.246 7 residues pruned to eliminate duplicates Z: 8 4.345 1.666 -0.187 0.555 0.857 0.571 CB 1.340 7 residues pruned to eliminate duplicates Z: 16 21.600 1.958 0.583 0.785 1.000 0.467 CB 1.400 15 residues pruned to eliminate duplicates Z: 9 5.333 1.465 0.339 0.360 0.875 0.500 N 1.277 Z: 12 9.721 1.577 0.793 0.813 0.818 0.727 CB 0.965 12 residues pruned to eliminate duplicates Z: 9 6.493 2.113 0.142 0.337 0.875 0.500 CB 1.299 9 residues pruned to eliminate duplicates Z: 9 10.930 1.732 0.513 0.816 1.000 0.750 CB 1.120 9 residues pruned to eliminate duplicates Z: 11 6.513 1.808 0.315 0.491 0.700 0.500 CB 1.248 Z: 15 15.277 1.938 0.533 0.867 0.929 0.786 CB 1.082 14 residues pruned to eliminate duplicates Z: 10 6.917 1.786 0.045 0.435 1.000 0.444 CB 1.322 8 residues pruned to eliminate duplicates Z: 9 6.188 1.586 0.433 0.803 1.000 0.875 CB 0.739 Z: 13 7.741 1.752 0.417 0.349 0.750 0.417 CB 1.414 13 residues pruned to eliminate duplicates Z: 7 6.589 1.491 0.747 0.754 0.833 0.833 N 0.988 Z: 13 16.160 1.722 0.542 0.907 1.000 0.917 CB 1.248 10 residues pruned to eliminate duplicates Z: 8 4.758 1.873 0.579 0.213 0.714 0.286 CB 1.193 Z: 10 14.399 2.134 0.496 0.799 0.889 0.778 CB 1.302 10 residues pruned to eliminate duplicates Z: 6 4.003 1.336 0.555 0.667 1.000 1.000 CB 0.739 Z: 13 6.484 1.837 0.275 0.489 0.750 0.250 CB 1.077 Z: 8 6.493 1.681 0.204 0.603 0.857 0.571 CB 1.283 5 residues pruned to eliminate duplicates Z: 13 14.044 1.731 0.524 0.753 1.000 0.750 CB 1.226 6 residues pruned to eliminate duplicates Z: 10 11.714 1.795 0.533 0.801 0.889 0.778 CB 1.227 10 residues pruned to eliminate duplicates Z: 8 4.193 1.835 0.030 0.431 0.857 0.429 CB 1.050 8 residues pruned to eliminate duplicates Z: 21 15.650 1.958 0.526 0.608 0.850 0.500 CB 1.244 21 residues pruned to eliminate duplicates Z: 10 5.432 1.793 0.559 0.410 0.667 0.222 CB 1.068 Z: 12 8.864 1.779 0.512 0.852 0.909 0.818 CB 0.809 Z: 6 5.341 2.108 0.587 0.430 0.600 0.400 CB 1.279 6 residues pruned to eliminate duplicates Z: 15 12.265 1.938 0.204 0.823 0.929 0.500 CB 1.143 15 residues pruned to eliminate duplicates Z: 12 3.936 1.487 0.929 0.251 0.727 0.364 N 0.758 Z: 18 14.476 1.799 0.455 0.833 0.882 0.588 CB 1.140 15 residues pruned to eliminate duplicates Z: 11 12.957 1.927 0.178 0.819 1.000 0.700 CB 1.369 11 residues pruned to eliminate duplicates Z: 9 6.452 1.737 0.483 0.444 1.000 0.750 CB 0.938 9 residues pruned to eliminate duplicates Z: 7 8.674 1.514 0.770 0.508 1.000 0.667 CB 1.311 Z: 6 3.902 1.711 0.239 0.298 0.800 0.600 CA 1.290 6 residues pruned to eliminate duplicates Z: 8 6.349 1.610 0.397 0.594 0.857 0.714 CB 1.138 Z: 14 6.854 1.710 0.138 0.411 0.923 0.462 CB 1.162 13 residues pruned to eliminate duplicates Z: 6 4.009 1.382 0.861 0.286 0.800 0.600 CB 1.109 Z: 10 6.305 1.762 0.384 0.495 0.778 0.667 CB 1.114 10 residues pruned to eliminate duplicates Z: 12 10.032 1.791 0.466 0.798 0.909 0.636 CB 0.977 6 residues pruned to eliminate duplicates Z: 6 10.096 1.944 0.271 0.649 1.000 0.400 N 1.590 Z: 7 2.727 1.644 0.430 0.306 0.667 0.500 CB 0.881 Z: 9 6.162 1.839 0.842 0.780 0.875 0.625 CB 0.574 7 residues pruned to eliminate duplicates Z: 11 8.174 1.709 0.122 0.774 0.800 0.700 CB 1.323 6 residues pruned to eliminate duplicates Z: 6 6.617 1.644 0.163 0.678 1.000 0.800 N 1.314 Z: 8 3.149 1.784 0.364 0.281 0.571 0.429 CB 1.095 8 residues pruned to eliminate duplicates Z: 7 4.320 1.655 0.505 0.438 0.833 0.833 CB 0.906 Z: 12 11.553 1.835 0.565 0.760 0.909 0.545 CB 1.060 12 residues pruned to eliminate duplicates 7 1.776 1.429 0.350 0.364 0.667 0.667 N 0.653 ? Z: 12 13.576 1.946 0.353 0.862 1.000 0.909 CB 1.142 8 residues pruned to eliminate duplicates Z: 13 11.768 1.865 0.376 0.765 0.833 0.417 CB 1.256 13 residues pruned to eliminate duplicates Z: 6 3.335 1.502 0.174 0.364 0.800 0.400 N 1.223 Z: 6 3.340 1.618 0.472 0.290 0.800 0.600 CB 0.992 Z: 7 2.920 1.524 0.255 0.482 0.833 0.667 CB 0.762 Z: 11 8.995 1.715 0.052 0.805 1.000 0.700 CB 1.207 Z: 8 4.437 1.588 0.527 0.424 0.571 0.429 N 1.310 Z: 18 13.154 1.762 0.235 0.779 0.941 0.471 CB 1.218 17 residues pruned to eliminate duplicates Z: 13 7.564 1.807 0.163 0.466 0.833 0.333 CB 1.291 13 residues pruned to eliminate duplicates Z: 7 5.929 1.746 0.471 0.816 0.833 0.833 O 0.859 Z: 9 7.315 1.798 0.538 0.421 0.875 0.500 CB 1.160 9 residues pruned to eliminate duplicates Z: 8 2.829 1.447 0.469 0.213 0.714 0.714 CB 0.988 Z: 13 8.641 1.832 0.363 0.443 0.833 0.667 CB 1.271 13 residues pruned to eliminate duplicates Z: 12 7.098 1.582 0.347 0.360 0.909 0.636 CB 1.285 10 residues pruned to eliminate duplicates Z: 7 8.362 1.787 0.248 0.768 1.000 0.667 O 1.207 Z: 8 6.025 1.917 0.228 0.799 1.000 0.714 CB 0.745 Z: 10 9.398 1.781 0.376 0.783 0.778 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 8 2.093 1.538 -0.176 0.239 0.714 0.571 CB 1.183 Z: 21 10.750 1.888 0.558 0.361 0.750 0.400 CB 1.265 37 residues pruned to eliminate duplicates Z: 14 8.536 1.707 0.426 0.502 0.846 0.538 CB 1.147 14 residues pruned to eliminate duplicates Z: 13 14.361 1.876 0.456 0.880 0.917 0.750 CB 1.199 12 residues pruned to eliminate duplicates Z: 6 4.598 1.759 -0.021 0.786 1.000 0.800 CB 0.928 6 1.880 1.304 0.420 0.298 0.800 0.400 CB 0.711 ? Z: 8 4.633 1.516 0.127 0.466 0.857 0.429 CB 1.238 Z: 13 14.131 1.838 0.481 0.842 1.000 0.750 CB 1.116 18 residues pruned to eliminate duplicates Z: 7 8.026 2.057 0.418 0.583 0.833 0.500 CB 1.244 Z: 10 5.191 1.725 0.321 0.404 0.889 0.778 CB 0.945 10 residues pruned to eliminate duplicates Z: 6 3.937 1.559 0.302 0.393 0.800 0.400 N 1.214 Z: 16 16.138 1.920 0.385 0.856 1.000 0.800 CB 1.155 16 residues pruned to eliminate duplicates Z: 10 12.098 1.784 0.357 0.774 1.000 0.778 CB 1.308 7 residues pruned to eliminate duplicates Z: 12 5.341 1.659 0.444 0.427 0.818 0.636 CB 0.886 12 residues pruned to eliminate duplicates Z: 8 4.903 1.496 0.526 0.378 0.857 0.571 CB 1.079 Z: 10 7.191 1.830 0.115 0.827 0.889 0.556 CB 0.996 12 residues pruned to eliminate duplicates Z: 9 2.943 1.415 0.297 0.320 0.750 0.500 CB 0.922 Z: 14 15.158 1.929 0.447 0.723 0.846 0.692 CB 1.455 13 residues pruned to eliminate duplicates Z: 8 7.965 1.703 0.724 0.569 0.714 0.571 CB 1.343 8 residues pruned to eliminate duplicates Z: 12 9.861 1.650 0.649 0.522 0.818 0.727 CB 1.307 Z: 11 9.806 1.799 0.548 0.838 0.900 0.800 CB 0.925 10 residues pruned to eliminate duplicates Z: 6 2.819 1.561 -0.262 0.798 1.000 0.600 O 0.842 6 1.208 1.534 -0.210 0.297 0.600 0.600 N 0.932 ? Z: 6 4.740 1.611 0.619 0.496 1.000 0.600 CB 0.816 Z: 8 4.156 1.457 0.578 0.701 0.714 0.429 CB 0.797 Z: 13 6.883 1.835 0.248 0.285 0.833 0.417 N 1.327 17 residues pruned to eliminate duplicates Z: 6 2.224 1.568 0.145 0.290 0.800 0.600 CB 0.877 Z: 9 10.813 1.860 0.639 0.851 0.875 0.750 CB 1.060 9 residues pruned to eliminate duplicates Z: 6 2.450 1.393 0.570 0.298 0.600 0.400 CA 1.046 Z: 14 11.001 1.809 0.307 0.492 0.923 0.538 CB 1.409 14 residues pruned to eliminate duplicates Z: 14 7.966 1.845 0.115 0.423 0.923 0.462 CB 1.260 14 residues pruned to eliminate duplicates Z: 7 2.312 1.706 0.104 0.560 0.833 0.500 CB 0.567 Z: 7 9.073 1.673 0.643 0.807 1.000 0.667 N 1.032 7 residues pruned to eliminate duplicates Z: 10 5.682 1.683 0.574 0.367 0.667 0.333 N 1.237 Z: 6 3.542 1.716 0.188 0.296 0.800 0.400 CB 1.220 Z: 6 2.669 1.620 -0.114 0.400 0.800 0.400 O 1.154 6 residues pruned to eliminate duplicates Z: 7 4.743 1.898 0.070 0.438 1.000 0.333 CB 1.017 Z: 11 8.060 1.777 0.310 0.439 0.900 0.400 N 1.296 11 residues pruned to eliminate duplicates Z: 6 4.986 1.558 0.886 0.634 0.600 0.400 N 1.115 Z: 10 12.657 1.830 0.496 0.841 0.889 0.667 CB 1.293 Z: 6 4.184 1.872 -0.043 0.476 0.800 0.600 CB 1.337 6 residues pruned to eliminate duplicates Z: 7 2.704 1.366 0.104 0.281 0.833 0.333 O 1.125 Z: 11 8.606 1.679 0.325 0.571 0.800 0.300 O 1.428 10 residues pruned to eliminate duplicates Z: 8 2.128 1.706 0.813 0.071 0.714 0.429 CB 0.637 Z: 7 3.891 1.855 -0.109 0.458 0.833 0.667 CB 1.204 Z: 11 15.028 2.105 0.249 0.605 1.000 0.600 CB 1.636 11 residues pruned to eliminate duplicates Z: 8 4.525 1.524 0.399 0.382 0.714 0.571 CB 1.273 Z: 6 4.611 1.583 0.247 0.584 0.800 0.200 CB 1.204 Z: 7 6.013 1.782 0.379 0.401 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 8 3.906 1.700 0.466 0.591 0.429 0.286 CB 1.267 7 residues pruned to eliminate duplicates Z: 8 2.770 1.760 -0.083 0.209 0.857 0.429 CB 1.067 Z: 7 5.557 1.866 0.349 0.426 1.000 0.667 CB 0.973 Z: 7 8.722 1.877 0.085 0.609 1.000 0.500 N 1.576 7 residues pruned to eliminate duplicates Z: 7 4.846 1.547 0.577 0.639 0.833 0.500 CB 0.854 Z: 13 10.463 1.740 0.500 0.816 0.750 0.667 CB 1.172 24 residues pruned to eliminate duplicates Z: 7 4.361 1.452 0.505 0.409 1.000 0.667 CB 0.896 Z: 12 3.773 1.635 0.486 0.352 0.545 0.273 CB 1.008 12 residues pruned to eliminate duplicates Z: 7 2.175 1.734 0.834 0.828 0.667 0.333 CB 0.315 Z: 9 8.131 1.671 0.738 0.806 1.000 0.875 CB 0.758 Z: 7 4.971 1.815 0.388 0.628 0.667 0.333 CB 1.071 7 residues pruned to eliminate duplicates Z: 13 13.358 1.660 0.753 0.848 0.917 0.917 CB 1.072 13 residues pruned to eliminate duplicates Z: 10 3.748 1.559 0.583 0.190 0.667 0.444 CB 1.101 Z: 11 8.683 1.778 0.418 0.574 0.800 0.600 CB 1.267 11 residues pruned to eliminate duplicates Z: 6 2.008 1.254 -0.142 0.292 1.000 0.400 CB 1.054 Z: 8 3.542 1.821 0.748 0.734 0.714 0.571 CB 0.477 8 residues pruned to eliminate duplicates Z: 12 14.000 1.767 0.323 0.713 1.000 0.818 CB 1.488 13 residues pruned to eliminate duplicates Z: 7 2.513 1.737 0.138 0.478 0.500 0.333 CB 1.061 Z: 13 9.998 1.717 0.647 0.558 0.750 0.583 N 1.287 13 residues pruned to eliminate duplicates Z: 6 3.289 1.683 0.050 0.515 0.800 0.800 CB 1.024 Z: 6 2.377 1.520 0.174 0.296 0.600 0.400 CB 1.248 Z: 8 3.768 1.741 0.165 0.484 1.000 0.286 CB 0.713 9 residues pruned to eliminate duplicates Z: 9 5.322 1.911 0.261 0.502 0.875 0.625 CB 0.890 Z: 10 14.952 1.821 0.727 0.837 0.889 0.556 CB 1.334 10 residues pruned to eliminate duplicates Z: 11 3.190 1.705 0.351 0.259 0.500 0.200 CB 1.153 Z: 9 2.954 1.709 0.328 0.204 0.875 0.500 CB 0.746 Z: 9 3.129 1.665 0.253 0.256 0.875 0.500 CB 0.802 Z: 11 9.737 1.668 0.536 0.474 1.000 0.300 N 1.233 Z: 7 7.556 1.748 0.160 0.688 1.000 0.833 CB 1.280 7 residues pruned to eliminate duplicates Z: 10 4.278 1.469 0.807 0.259 0.667 0.333 CB 1.062 Z: 6 2.721 1.807 0.012 0.400 0.600 0.400 N 1.232 Z: 7 3.709 1.393 0.824 0.827 1.000 0.833 CB 0.449 Z: 6 3.255 1.693 0.127 0.388 0.800 0.400 CB 1.073 Z: 7 6.161 1.843 0.371 0.847 0.833 0.833 O 0.887 Z: 8 2.680 1.857 0.031 0.226 0.571 0.429 CB 1.275 8 residues pruned to eliminate duplicates Z: 15 11.995 1.755 0.362 0.727 1.000 0.571 CB 1.092 12 residues pruned to eliminate duplicates Z: 9 2.814 1.603 0.209 0.313 0.625 0.375 CB 1.010 Z: 10 6.920 1.611 0.278 0.564 0.889 0.556 CB 1.184 8 residues pruned to eliminate duplicates Z: 7 6.602 1.675 0.698 0.328 0.833 0.667 N 1.373 Z: 10 2.664 1.641 0.293 0.710 0.778 0.556 CB 0.445 7 residues pruned to eliminate duplicates Z: 7 2.484 1.340 0.509 0.241 0.667 0.667 CB 1.015 Z: 8 7.089 1.758 0.382 0.515 1.000 0.286 CB 1.087 9 residues pruned to eliminate duplicates Z: 11 16.387 1.873 0.579 0.833 0.900 0.800 CB 1.460 11 residues pruned to eliminate duplicates Z: 6 2.744 1.846 -0.121 0.597 0.800 0.600 CB 0.862 6 residues pruned to eliminate duplicates Z: 8 3.655 1.289 0.199 0.534 0.857 0.571 N 1.009 Z: 6 5.355 1.574 0.928 0.819 1.000 0.800 CB 0.599 Z: 6 2.791 1.723 0.144 0.297 0.600 0.400 N 1.324 Z: 9 9.280 1.755 0.188 0.571 1.000 0.625 CB 1.470 Z: 8 8.795 1.784 0.493 0.553 0.857 0.714 CB 1.383 8 residues pruned to eliminate duplicates Z: 8 5.600 1.690 0.575 0.698 0.714 0.429 CB 0.929 Z: 10 17.017 1.783 0.563 0.884 1.000 1.000 CB 1.471 10 residues pruned to eliminate duplicates Z: 7 6.958 1.697 0.499 0.747 1.000 1.000 CB 0.895 17 residues pruned to eliminate duplicates Z: 19 10.214 1.760 0.509 0.391 0.833 0.556 N 1.221 19 residues pruned to eliminate duplicates Z: 6 4.807 1.779 -0.018 0.791 0.800 0.600 CB 1.191 Z: 13 10.982 1.910 0.514 0.844 0.917 0.750 CB 0.890 Z: 6 3.553 1.310 0.511 0.644 0.800 0.800 N 0.877 Z: 7 2.222 1.496 0.678 0.231 0.667 0.333 CB 0.741 Z: 6 6.416 1.948 0.577 0.817 1.000 1.000 CB 0.709 6 residues pruned to eliminate duplicates Z: 7 9.108 1.909 0.370 0.632 0.833 0.500 CB 1.506 7 residues pruned to eliminate duplicates 6 1.284 1.304 0.609 0.298 0.800 0.800 N 0.429 ? Z: 7 7.678 1.567 0.239 0.833 1.000 1.000 CB 1.211 14 residues pruned to eliminate duplicates Z: 8 2.978 1.368 0.464 0.598 0.714 0.714 CB 0.716 Z: 6 2.290 1.461 0.149 0.261 0.800 0.600 N 1.003 Z: 8 3.003 1.635 0.328 0.259 0.714 0.429 N 0.964 Z: 11 6.782 1.702 -0.025 0.798 0.900 0.800 CB 1.106 6 residues pruned to eliminate duplicates Z: 12 10.951 1.743 0.414 0.685 0.909 0.727 CB 1.244 12 residues pruned to eliminate duplicates Z: 6 3.469 1.578 0.610 0.298 0.800 0.600 N 0.956 6 1.932 1.444 -0.195 0.296 0.800 0.600 N 1.167 ? 6 1.046 1.305 0.427 0.289 0.600 0.400 CB 0.531 ? Z: 12 9.835 1.673 0.469 0.718 1.000 0.727 CB 0.992 12 residues pruned to eliminate duplicates Z: 6 3.570 1.718 0.616 0.277 0.600 0.400 CB 1.233 Z: 12 11.754 1.853 0.356 0.713 0.909 0.636 CB 1.279 12 residues pruned to eliminate duplicates Z: 11 11.936 1.753 0.246 0.842 1.000 0.900 CB 1.287 12 residues pruned to eliminate duplicates Z: 11 5.197 1.467 0.550 0.208 0.800 0.300 CB 1.276 Z: 8 7.810 1.769 0.279 0.547 1.000 0.429 O 1.246 Z: 8 8.696 1.540 0.704 0.515 1.000 0.286 C 1.234 Z: 11 4.023 1.478 0.231 0.489 0.800 0.400 N 0.884 Z: 6 4.578 1.082 0.674 0.717 1.000 0.600 CB 0.928 Z: 12 7.010 1.678 0.610 0.570 0.636 0.364 N 1.149 14 residues pruned to eliminate duplicates Z: 6 4.423 1.502 0.396 0.466 0.800 0.800 N 1.221 Z: 6 3.009 1.576 0.099 0.298 1.000 0.400 N 0.973 Z: 18 12.476 1.809 0.698 0.585 0.765 0.471 CB 1.188 18 residues pruned to eliminate duplicates Z: 9 4.166 1.797 0.226 0.294 0.750 0.625 CB 1.122 10 residues pruned to eliminate duplicates Z: 6 4.364 1.380 0.336 0.677 1.000 0.400 CB 0.899 Z: 10 4.322 1.680 0.420 0.204 0.778 0.333 CB 1.103 6 1.665 1.394 0.197 0.347 0.600 0.400 O 0.879 ? Z: 15 9.014 1.948 0.421 0.894 0.929 0.786 CB 0.673 24 residues pruned to eliminate duplicates Z: 7 7.545 1.668 0.433 0.692 1.000 0.833 CB 1.082 7 residues pruned to eliminate duplicates Z: 10 2.814 1.717 0.024 0.212 0.667 0.333 CB 1.123 Z: 10 8.510 1.646 0.582 0.435 0.889 0.444 N 1.311 Z: 10 4.917 1.467 1.027 0.255 0.778 0.556 CB 0.938 Z: 9 12.706 1.965 0.205 0.849 1.000 0.750 CB 1.406 12 residues pruned to eliminate duplicates Z: 6 2.592 1.417 0.291 0.315 0.800 0.800 CB 0.971 Z: 18 12.063 1.990 0.366 0.504 0.765 0.706 CB 1.402 18 residues pruned to eliminate duplicates Z: 9 11.104 1.738 0.492 0.896 1.000 0.875 CB 1.084 9 residues pruned to eliminate duplicates Z: 8 2.025 1.577 0.373 0.140 0.571 0.286 CB 0.966 Z: 12 3.892 1.643 0.423 0.146 0.545 0.273 N 1.423 Z: 6 2.683 1.266 0.296 0.350 1.000 0.400 N 0.860 Z: 7 2.076 1.191 0.309 0.390 0.667 0.500 C 0.917 6 1.318 1.628 0.095 0.150 0.600 0.200 CB 0.848 ? Z: 10 5.365 1.596 0.620 0.780 0.778 0.667 CB 0.695 10 residues pruned to eliminate duplicates Z: 6 2.845 1.895 -0.041 0.405 1.000 0.800 CB 0.774 6 residues pruned to eliminate duplicates Z: 7 2.015 1.380 0.634 0.333 0.833 0.500 N 0.525 Z: 7 4.383 1.837 0.696 0.760 0.833 0.500 CB 0.547 7 residues pruned to eliminate duplicates Z: 17 7.191 1.501 0.373 0.377 0.938 0.500 CB 1.060 9 residues pruned to eliminate duplicates Z: 8 5.235 1.503 0.605 0.246 0.857 0.286 N 1.283 Z: 8 6.682 1.601 0.581 0.456 0.857 0.714 CB 1.218 Z: 6 4.795 1.604 0.350 0.601 1.000 0.600 N 0.899 16 residues pruned to eliminate duplicates Z: 8 4.590 1.718 0.499 0.448 0.714 0.286 N 0.995 Z: 8 4.225 1.442 0.442 0.448 0.714 0.571 N 1.134 Z: 7 2.675 1.448 0.406 0.249 0.667 0.333 CB 1.075 Z: 6 3.702 1.348 0.521 0.348 1.000 0.600 CB 0.952 Z: 8 6.063 1.872 0.472 0.434 0.714 0.286 CB 1.247 8 residues pruned to eliminate duplicates Z: 25 10.821 1.769 0.289 0.469 0.750 0.417 CB 1.333 25 residues pruned to eliminate duplicates 6 1.117 1.224 0.730 0.298 0.600 0.400 CB 0.493 ? 6 1.503 1.320 0.298 0.298 0.600 0.400 CB 0.819 ? Z: 7 3.187 1.847 -0.061 0.264 0.667 0.333 CB 1.473 Z: 6 2.737 1.303 0.391 0.139 1.000 0.600 CB 1.056 13 1.961 1.262 0.582 0.156 0.500 0.250 C 0.865 ? Z: 10 9.646 1.781 0.644 0.612 0.778 0.444 CB 1.270 6 residues pruned to eliminate duplicates Z: 6 3.771 1.553 0.795 0.293 0.600 0.600 O 1.271 6 1.119 1.352 -0.023 0.286 0.600 0.400 CB 0.804 ? Z: 7 4.236 1.798 0.112 0.325 0.833 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 7 3.121 1.263 0.582 0.268 0.833 0.333 N 0.996 Z: 11 5.327 1.885 0.189 0.234 0.900 0.500 CB 1.138 11 residues pruned to eliminate duplicates Z: 8 8.973 1.796 0.588 0.463 0.857 0.571 CB 1.441 Z: 6 2.725 1.501 0.147 0.429 0.800 0.400 N 0.952 Z: 6 2.504 1.302 0.588 0.349 0.600 0.400 N 1.064 6 1.422 1.129 0.574 0.331 0.800 0.400 CB 0.539 ? Z: 12 3.793 1.666 0.179 0.241 0.636 0.364 CB 1.234 Z: 9 8.784 1.644 0.700 0.685 0.875 0.625 CB 1.071 9 residues pruned to eliminate duplicates Z: 11 5.848 1.799 0.404 0.472 0.900 0.400 CB 0.837 11 residues pruned to eliminate duplicates Z: 6 4.085 1.887 0.094 0.552 0.800 0.400 CB 1.052 6 1.314 1.382 0.359 0.625 0.800 0.400 CB 0.348 ? Using tripeptides from previous cycle as seeds Z: 7 7.541 1.748 0.483 0.524 0.833 0.500 CB 1.392 7 residues pruned to eliminate duplicates Z: 11 8.983 1.580 0.659 0.560 0.800 0.500 CB 1.278 8 residues pruned to eliminate duplicates Z: 8 10.383 1.489 0.920 0.782 1.000 0.429 O 1.071 7 residues pruned to eliminate duplicates Z: 7 5.721 1.595 1.201 0.433 0.833 0.333 CB 0.855 7 residues pruned to eliminate duplicates Z: 7 9.307 1.833 0.674 0.554 0.833 0.333 N 1.410 7 residues pruned to eliminate duplicates Z: 8 10.943 1.916 0.573 0.502 0.857 0.286 CB 1.598 8 residues pruned to eliminate duplicates Z: 6 6.073 1.394 1.005 0.414 1.000 0.400 O 1.063 6 residues pruned to eliminate duplicates Z: 6 5.526 1.677 0.602 0.619 0.800 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 9 7.751 1.790 0.599 0.436 0.750 0.500 N 1.363 9 residues pruned to eliminate duplicates Z: 16 5.791 1.498 0.526 0.352 0.800 0.600 CB 0.960 8 residues pruned to eliminate duplicates Z: 6 3.708 1.624 0.144 0.297 0.800 0.800 O 1.400 7 residues pruned to eliminate duplicates Z: 6 2.421 1.478 0.102 0.350 0.800 0.600 O 0.978 Z: 6 3.453 1.267 0.839 0.744 1.000 0.600 CB 0.533 Z: 9 5.924 1.672 0.260 0.703 0.750 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 7 5.912 1.764 0.638 0.537 0.833 0.500 N 0.967 5 residues pruned to eliminate duplicates Z: 10 10.722 1.707 0.608 0.768 0.889 0.556 CB 1.156 10 residues pruned to eliminate duplicates Z: 8 6.755 1.789 0.367 0.633 0.714 0.429 CB 1.290 8 residues pruned to eliminate duplicates Z: 8 4.264 1.700 0.846 0.425 0.571 0.286 CB 0.972 8 residues pruned to eliminate duplicates Z: 8 8.931 1.807 0.427 0.732 1.000 0.429 CB 1.063 8 residues pruned to eliminate duplicates Z: 8 8.171 1.751 0.456 0.792 1.000 0.714 CB 0.938 8 residues pruned to eliminate duplicates Z: 10 7.743 1.722 0.341 0.689 0.889 0.667 CB 1.057 7 residues pruned to eliminate duplicates Z: 6 8.571 1.589 0.528 0.817 1.000 0.600 O 1.199 6 residues pruned to eliminate duplicates Z: 9 7.162 1.968 0.180 0.495 0.875 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 16 7.551 1.769 0.362 0.372 0.800 0.600 CB 1.161 16 residues pruned to eliminate duplicates Z: 6 4.142 1.719 0.281 0.319 1.000 0.800 CB 1.027 6 residues pruned to eliminate duplicates Z: 16 8.690 1.727 0.255 0.408 0.867 0.467 CB 1.315 18 residues pruned to eliminate duplicates Z: 6 6.622 1.766 0.692 0.409 1.000 0.600 N 1.090 Z: 6 4.157 1.480 0.338 0.467 0.800 0.400 N 1.213 16 residues pruned to eliminate duplicates Z: 7 7.062 1.844 -0.003 0.579 1.000 0.833 CB 1.452 7 residues pruned to eliminate duplicates Z: 9 4.982 1.957 0.330 0.665 0.875 0.625 CB 0.664 9 residues pruned to eliminate duplicates Z: 12 11.245 1.986 0.496 0.709 0.909 0.636 CB 1.038 12 residues pruned to eliminate duplicates Z: 13 16.654 1.862 0.370 0.862 1.000 0.833 CB 1.383 13 residues pruned to eliminate duplicates Z: 12 14.842 2.059 0.333 0.884 1.000 0.909 CB 1.179 12 residues pruned to eliminate duplicates Z: 17 10.809 1.895 0.471 0.640 0.812 0.562 CB 1.046 18 residues pruned to eliminate duplicates Z: 15 16.210 1.780 0.520 0.847 1.000 0.857 CB 1.189 13 residues pruned to eliminate duplicates Z: 13 12.137 1.964 0.344 0.764 0.750 0.667 CB 1.401 13 residues pruned to eliminate duplicates Z: 19 11.364 1.855 0.671 0.647 0.833 0.500 CB 0.904 19 residues pruned to eliminate duplicates Z: 10 14.953 2.106 0.358 0.857 0.889 0.889 CB 1.445 10 residues pruned to eliminate duplicates Z: 12 11.660 1.906 0.278 0.758 0.909 0.636 CB 1.262 12 residues pruned to eliminate duplicates Z: 13 16.520 1.841 0.543 0.898 0.917 0.667 CB 1.309 13 residues pruned to eliminate duplicates Z: 7 3.799 1.722 0.563 0.334 0.667 0.167 CB 1.037 Z: 7 7.665 1.240 1.271 0.706 1.000 0.667 CB 0.921 Z: 6 3.368 1.616 0.607 0.296 0.800 0.200 CB 0.911 6 residues pruned to eliminate duplicates Z: 6 3.843 1.495 0.714 0.220 0.800 0.200 O 1.164 6 residues pruned to eliminate duplicates Z: 10 11.425 1.793 0.667 0.591 1.000 0.556 CB 1.167 10 residues pruned to eliminate duplicates Z: 16 8.358 1.701 0.381 0.468 0.867 0.600 CB 1.095 16 residues pruned to eliminate duplicates Z: 14 12.492 1.730 0.379 0.744 1.000 0.769 CB 1.168 15 residues pruned to eliminate duplicates Z: 7 2.739 1.684 0.472 0.272 0.667 0.500 CB 0.877 7 residues pruned to eliminate duplicates Z: 14 8.486 1.694 0.324 0.422 0.923 0.538 CB 1.233 8 residues pruned to eliminate duplicates Z: 9 4.527 1.849 0.569 0.628 0.500 0.375 CB 0.978 9 residues pruned to eliminate duplicates Z: 7 2.680 1.836 -0.017 0.510 0.500 0.167 N 1.200 7 residues pruned to eliminate duplicates Z: 11 9.674 1.918 0.628 0.688 0.900 0.800 CB 0.916 11 residues pruned to eliminate duplicates Z: 10 8.895 1.889 0.431 0.601 0.778 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 11 7.993 1.703 0.436 0.527 0.900 0.700 CB 1.118 12 residues pruned to eliminate duplicates Z: 14 13.409 1.763 0.544 0.825 1.000 0.615 CB 1.031 13 residues pruned to eliminate duplicates Z: 13 12.693 1.820 0.451 0.794 0.917 0.750 CB 1.169 13 residues pruned to eliminate duplicates Z: 14 10.023 1.736 0.707 0.478 0.923 0.308 CB 1.039 14 residues pruned to eliminate duplicates Z: 11 5.786 1.587 0.594 0.478 1.000 0.600 CB 0.740 11 residues pruned to eliminate duplicates Z: 11 7.759 1.733 0.278 0.585 0.900 0.300 CB 1.134 11 residues pruned to eliminate duplicates Z: 12 9.485 1.834 0.440 0.744 0.909 0.545 CB 0.958 12 residues pruned to eliminate duplicates Z: 11 9.402 1.770 0.610 0.703 1.000 0.600 CB 0.867 11 residues pruned to eliminate duplicates Z: 7 5.652 1.626 0.722 0.582 1.000 0.500 CB 0.761 6 residues pruned to eliminate duplicates Z: 8 2.267 1.506 0.020 0.350 0.857 0.429 CB 0.766 8 residues pruned to eliminate duplicates Z: 10 3.624 1.782 0.433 0.188 0.889 0.667 CB 0.773 5 residues pruned to eliminate duplicates Z: 9 5.181 1.542 0.393 0.511 0.750 0.375 CB 1.125 Z: 6 4.992 1.583 0.523 0.368 0.800 0.400 N 1.334 6 residues pruned to eliminate duplicates Z: 8 7.178 1.556 0.526 0.529 1.000 0.714 O 1.111 Z: 6 4.420 1.562 0.486 0.492 0.800 0.800 N 1.073 Z: 6 2.753 1.459 0.275 0.622 0.800 0.400 CB 0.738 12 residues pruned to eliminate duplicates Z: 18 7.975 1.846 0.308 0.272 0.824 0.235 CB 1.260 18 residues pruned to eliminate duplicates Z: 6 2.681 1.742 0.641 0.313 0.400 0.400 O 1.289 6 residues pruned to eliminate duplicates Z: 9 2.176 1.767 0.342 0.316 0.375 0.375 N 1.061 9 residues pruned to eliminate duplicates Z: 9 7.184 1.915 0.305 0.398 0.875 0.250 CB 1.294 9 residues pruned to eliminate duplicates Z: 14 19.255 1.988 0.619 0.696 0.923 0.692 CB 1.504 14 residues pruned to eliminate duplicates Z: 13 19.736 1.915 0.687 0.738 1.000 0.583 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 19.952 1.915 0.677 0.792 1.000 0.667 CB 1.388 13 residues pruned to eliminate duplicates Z: 13 15.574 1.958 0.524 0.761 0.833 0.667 CB 1.433 13 residues pruned to eliminate duplicates Z: 17 15.976 1.806 0.817 0.527 0.938 0.438 CB 1.264 17 residues pruned to eliminate duplicates Z: 13 18.448 1.982 0.916 0.769 0.833 0.750 CB 1.326 13 residues pruned to eliminate duplicates Z: 21 13.629 1.770 0.717 0.531 0.800 0.350 CB 1.215 21 residues pruned to eliminate duplicates Z: 16 16.375 1.854 0.647 0.646 0.933 0.467 CB 1.294 16 residues pruned to eliminate duplicates Z: 23 8.157 1.707 0.434 0.427 0.636 0.455 N 1.204 23 residues pruned to eliminate duplicates Z: 17 10.666 1.859 0.460 0.542 0.812 0.375 CB 1.160 17 residues pruned to eliminate duplicates Z: 24 14.409 1.807 0.444 0.536 0.826 0.348 CB 1.346 24 residues pruned to eliminate duplicates Z: 16 6.337 1.787 0.205 0.296 0.733 0.267 CB 1.303 16 residues pruned to eliminate duplicates Z: 9 5.737 1.904 0.050 0.434 0.750 0.375 CB 1.447 8 residues pruned to eliminate duplicates Z: 18 16.400 1.897 0.434 0.719 0.941 0.471 CB 1.274 17 residues pruned to eliminate duplicates Z: 15 18.973 2.037 0.548 0.848 0.929 0.786 CB 1.285 15 residues pruned to eliminate duplicates Z: 14 11.468 2.063 0.288 0.603 0.923 0.615 CB 1.176 14 residues pruned to eliminate duplicates Z: 16 16.672 1.959 0.458 0.820 1.000 0.467 CB 1.142 16 residues pruned to eliminate duplicates Z: 19 15.571 1.938 0.385 0.679 0.889 0.611 CB 1.305 19 residues pruned to eliminate duplicates Z: 23 11.820 1.934 0.321 0.455 0.773 0.500 CB 1.336 23 residues pruned to eliminate duplicates Z: 16 13.941 2.030 0.215 0.603 0.933 0.667 CB 1.418 16 residues pruned to eliminate duplicates Z: 21 13.669 1.931 0.376 0.493 0.850 0.550 CB 1.363 21 residues pruned to eliminate duplicates Z: 17 12.575 1.925 0.475 0.693 0.812 0.625 CB 1.142 17 residues pruned to eliminate duplicates Z: 16 16.950 2.048 0.507 0.775 0.867 0.667 CB 1.283 16 residues pruned to eliminate duplicates Z: 19 18.017 2.034 0.395 0.731 0.944 0.611 CB 1.287 19 residues pruned to eliminate duplicates Z: 17 19.806 1.913 0.467 0.892 1.000 0.812 CB 1.267 17 residues pruned to eliminate duplicates Z: 15 16.759 1.992 0.331 0.865 1.000 0.571 CB 1.237 15 residues pruned to eliminate duplicates Z: 19 10.956 1.918 0.335 0.676 0.778 0.444 CB 1.102 19 residues pruned to eliminate duplicates Z: 15 17.440 1.992 0.489 0.797 0.929 0.500 CB 1.305 15 residues pruned to eliminate duplicates Z: 20 16.406 1.911 0.389 0.718 0.895 0.737 CB 1.301 18 residues pruned to eliminate duplicates Z: 6 3.936 1.572 0.529 0.407 0.800 0.800 O 1.010 6 residues pruned to eliminate duplicates Z: 15 6.978 1.828 0.493 0.321 0.786 0.500 CB 1.059 15 residues pruned to eliminate duplicates Z: 11 9.150 2.024 0.394 0.412 0.800 0.700 CB 1.406 11 residues pruned to eliminate duplicates Z: 16 7.833 1.861 0.350 0.226 0.867 0.533 CB 1.279 16 residues pruned to eliminate duplicates Z: 6 2.294 1.790 -0.060 0.345 0.800 0.400 CB 0.902 6 residues pruned to eliminate duplicates Z: 16 9.509 1.995 0.243 0.338 0.867 0.467 CB 1.364 16 residues pruned to eliminate duplicates Z: 24 11.134 2.005 0.255 0.339 0.870 0.478 CB 1.264 24 residues pruned to eliminate duplicates Z: 15 10.464 2.012 0.115 0.427 0.929 0.357 CB 1.448 15 residues pruned to eliminate duplicates Z: 6 4.114 1.789 -0.192 0.519 1.000 0.200 CB 1.248 Z: 7 7.165 1.810 -0.024 0.711 1.000 0.500 CB 1.368 6 residues pruned to eliminate duplicates Z: 13 6.683 1.922 -0.055 0.481 0.917 0.417 CB 1.180 27 residues pruned to eliminate duplicates Z: 15 10.001 2.015 0.224 0.499 0.857 0.357 CB 1.266 15 residues pruned to eliminate duplicates Z: 16 7.271 1.891 0.030 0.566 0.867 0.533 CB 1.043 16 residues pruned to eliminate duplicates Z: 15 7.553 2.013 0.086 0.580 0.786 0.357 CB 1.089 15 residues pruned to eliminate duplicates Z: 8 9.052 2.093 0.460 0.692 1.000 0.857 CB 0.939 9 residues pruned to eliminate duplicates Z: 6 5.482 1.595 0.354 0.639 1.000 0.800 CB 0.997 5 residues pruned to eliminate duplicates Z: 6 2.761 1.586 0.302 0.411 1.000 0.600 CB 0.657 6 residues pruned to eliminate duplicates Z: 15 22.535 2.123 0.580 0.668 0.929 0.714 CB 1.655 16 residues pruned to eliminate duplicates Z: 13 23.832 2.165 0.527 0.780 0.917 0.583 CB 1.774 13 residues pruned to eliminate duplicates Z: 13 28.138 2.118 0.853 0.738 1.000 0.667 CB 1.672 13 residues pruned to eliminate duplicates Z: 12 23.107 2.024 0.850 0.796 0.909 0.545 CB 1.579 12 residues pruned to eliminate duplicates Z: 16 24.259 2.077 0.645 0.670 1.000 0.400 N 1.567 16 residues pruned to eliminate duplicates Z: 17 21.973 2.027 0.785 0.608 0.938 0.500 CB 1.461 17 residues pruned to eliminate duplicates Z: 13 24.842 2.154 0.812 0.743 1.000 0.583 CB 1.478 13 residues pruned to eliminate duplicates Z: 16 20.403 2.031 0.639 0.603 0.933 0.533 CB 1.537 16 residues pruned to eliminate duplicates Z: 17 22.948 2.011 0.602 0.654 0.938 0.625 CB 1.646 17 residues pruned to eliminate duplicates Z: 16 25.029 2.074 0.723 0.620 1.000 0.533 CB 1.615 16 residues pruned to eliminate duplicates Z: 14 25.119 2.151 0.709 0.680 1.000 0.538 CB 1.605 14 residues pruned to eliminate duplicates Z: 10 7.260 1.879 0.494 0.379 0.667 0.333 O 1.472 10 residues pruned to eliminate duplicates Z: 14 15.583 1.945 0.212 0.615 1.000 0.462 O 1.644 14 residues pruned to eliminate duplicates 6 1.397 1.352 0.716 0.100 0.600 0.400 O 0.748 ? Z: 6 5.658 1.701 0.663 0.326 0.800 0.200 O 1.353 6 residues pruned to eliminate duplicates Z: 11 13.008 1.893 0.438 0.534 1.000 0.700 N 1.461 11 residues pruned to eliminate duplicates Z: 12 11.192 1.884 0.469 0.445 0.909 0.545 CB 1.419 12 residues pruned to eliminate duplicates Z: 15 13.892 1.973 0.417 0.533 0.786 0.286 N 1.637 15 residues pruned to eliminate duplicates Z: 10 12.081 2.086 0.397 0.523 0.778 0.444 N 1.737 10 residues pruned to eliminate duplicates Z: 16 11.630 1.855 0.388 0.491 0.867 0.467 CB 1.357 16 residues pruned to eliminate duplicates Z: 14 10.379 1.903 0.196 0.548 0.923 0.538 N 1.308 14 residues pruned to eliminate duplicates Z: 12 10.605 2.005 0.285 0.585 0.818 0.364 N 1.398 12 residues pruned to eliminate duplicates Z: 18 12.431 1.883 0.490 0.464 0.824 0.353 CB 1.354 18 residues pruned to eliminate duplicates Z: 20 16.458 1.942 0.394 0.640 0.947 0.632 CB 1.292 19 residues pruned to eliminate duplicates Z: 14 13.185 1.855 0.510 0.824 0.923 0.769 CB 1.068 16 residues pruned to eliminate duplicates Z: 13 13.975 1.914 0.352 0.818 1.000 0.750 CB 1.182 14 residues pruned to eliminate duplicates Z: 15 12.227 1.799 0.240 0.847 1.000 0.786 CB 1.088 14 residues pruned to eliminate duplicates Z: 15 12.574 1.825 0.301 0.841 0.929 0.786 CB 1.137 14 residues pruned to eliminate duplicates Z: 7 12.019 1.852 0.432 0.836 1.000 1.000 CB 1.385 7 residues pruned to eliminate duplicates Z: 15 13.261 1.845 0.209 0.723 1.000 0.714 CB 1.300 15 residues pruned to eliminate duplicates Z: 26 16.406 1.815 0.417 0.594 0.920 0.600 CB 1.267 26 residues pruned to eliminate duplicates Z: 21 11.699 1.899 0.343 0.552 0.800 0.450 CB 1.219 21 residues pruned to eliminate duplicates Z: 10 5.004 1.615 0.641 0.409 0.667 0.222 CB 1.038 10 residues pruned to eliminate duplicates Z: 7 8.469 1.730 0.642 0.559 0.833 0.500 CB 1.378 7 residues pruned to eliminate duplicates Z: 10 6.256 1.585 0.607 0.495 0.667 0.222 CB 1.234 10 residues pruned to eliminate duplicates Z: 11 11.420 1.693 0.469 0.746 0.900 0.700 CB 1.295 11 residues pruned to eliminate duplicates Z: 10 13.206 1.775 0.412 0.793 1.000 0.667 CB 1.358 10 residues pruned to eliminate duplicates Z: 11 12.813 1.764 0.617 0.713 1.000 0.500 CB 1.172 11 residues pruned to eliminate duplicates Z: 12 7.713 1.598 0.408 0.690 0.909 0.545 CB 0.956 12 residues pruned to eliminate duplicates Z: 11 9.479 1.647 0.460 0.760 0.900 0.800 CB 1.099 11 residues pruned to eliminate duplicates Z: 10 13.068 1.843 0.501 0.744 1.000 0.556 CB 1.266 10 residues pruned to eliminate duplicates Z: 18 7.104 1.643 0.396 0.446 0.882 0.412 CB 0.900 16 residues pruned to eliminate duplicates Z: 16 17.289 1.769 0.564 0.844 1.000 0.667 CB 1.200 16 residues pruned to eliminate duplicates Z: 16 8.058 1.825 0.288 0.407 0.867 0.467 CB 1.126 16 residues pruned to eliminate duplicates Z: 7 3.389 1.624 0.223 0.431 0.667 0.500 CB 1.122 Z: 19 13.636 1.754 0.650 0.696 0.722 0.722 CB 1.286 26 residues pruned to eliminate duplicates Z: 15 10.308 1.855 0.517 0.441 0.786 0.357 CB 1.324 15 residues pruned to eliminate duplicates Z: 15 8.518 1.854 0.367 0.457 0.714 0.214 CB 1.314 15 residues pruned to eliminate duplicates Z: 33 10.465 1.688 0.454 0.368 0.812 0.531 CB 1.069 33 residues pruned to eliminate duplicates Z: 14 12.928 1.826 0.550 0.519 0.846 0.615 CB 1.469 14 residues pruned to eliminate duplicates Z: 16 14.566 1.866 0.591 0.584 0.933 0.600 CB 1.252 16 residues pruned to eliminate duplicates Z: 13 15.989 1.946 0.598 0.676 0.917 0.833 CB 1.377 13 residues pruned to eliminate duplicates Z: 18 15.343 1.882 0.837 0.614 0.824 0.647 CB 1.174 18 residues pruned to eliminate duplicates Z: 20 12.754 1.828 0.562 0.445 0.842 0.579 CB 1.287 20 residues pruned to eliminate duplicates Z: 12 19.276 2.090 0.750 0.724 0.909 0.818 CB 1.428 11 residues pruned to eliminate duplicates Z: 20 19.035 1.751 0.687 0.723 1.000 0.632 CB 1.208 21 residues pruned to eliminate duplicates Z: 12 13.650 1.746 0.513 0.753 1.000 0.727 O 1.244 12 residues pruned to eliminate duplicates Z: 11 9.116 1.853 0.094 0.550 0.900 0.500 CB 1.505 11 residues pruned to eliminate duplicates Z: 14 18.376 1.905 0.373 0.765 1.000 0.615 CB 1.541 15 residues pruned to eliminate duplicates Z: 10 14.893 1.795 0.680 0.832 1.000 1.000 CB 1.236 10 residues pruned to eliminate duplicates Z: 14 16.376 1.883 0.368 0.791 0.923 0.692 O 1.480 14 residues pruned to eliminate duplicates Z: 15 11.549 1.790 0.315 0.645 0.857 0.571 CB 1.337 15 residues pruned to eliminate duplicates Z: 12 10.889 1.859 0.431 0.608 0.818 0.636 CB 1.361 12 residues pruned to eliminate duplicates Z: 13 13.284 1.868 0.705 0.653 0.833 0.417 CB 1.252 14 residues pruned to eliminate duplicates Z: 13 13.130 1.811 0.441 0.773 0.833 0.583 N 1.369 13 residues pruned to eliminate duplicates Z: 14 14.108 1.893 0.377 0.711 0.846 0.462 CB 1.465 14 residues pruned to eliminate duplicates Z: 16 16.183 1.835 0.394 0.691 0.933 0.533 CB 1.469 15 residues pruned to eliminate duplicates Z: 13 16.116 1.959 0.507 0.847 0.917 0.750 CB 1.277 12 residues pruned to eliminate duplicates Z: 11 16.573 1.878 0.632 0.813 1.000 0.800 N 1.302 11 residues pruned to eliminate duplicates Z: 11 18.158 2.030 0.458 0.832 1.000 0.800 CB 1.456 11 residues pruned to eliminate duplicates Z: 6 5.134 2.012 0.085 0.433 1.000 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 16 6.820 1.638 0.250 0.384 0.800 0.200 CB 1.216 9 residues pruned to eliminate duplicates Z: 15 16.624 1.846 0.581 0.727 0.929 0.643 CB 1.336 23 residues pruned to eliminate duplicates Z: 16 13.064 1.843 0.170 0.723 1.000 0.733 CB 1.279 16 residues pruned to eliminate duplicates Z: 6 3.190 1.695 0.425 0.324 0.800 0.200 CB 0.896 6 residues pruned to eliminate duplicates Z: 19 16.910 1.862 0.239 0.716 1.000 0.722 CB 1.421 19 residues pruned to eliminate duplicates Z: 11 16.863 1.910 0.340 0.851 1.000 0.700 CB 1.542 12 residues pruned to eliminate duplicates Z: 12 15.302 1.894 0.389 0.846 0.909 0.545 CB 1.433 12 residues pruned to eliminate duplicates Z: 17 18.283 1.929 0.506 0.605 1.000 0.625 N 1.424 17 residues pruned to eliminate duplicates Z: 16 17.137 1.746 0.780 0.684 0.867 0.667 N 1.388 16 residues pruned to eliminate duplicates Z: 11 19.123 1.874 0.709 0.868 1.000 0.800 CB 1.379 11 residues pruned to eliminate duplicates Z: 11 16.719 1.905 0.710 0.782 0.900 0.500 CB 1.406 10 residues pruned to eliminate duplicates Z: 11 16.225 1.857 0.592 0.855 1.000 0.700 CB 1.281 11 residues pruned to eliminate duplicates Z: 11 13.696 1.872 0.511 0.907 0.800 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 12 16.591 1.804 0.594 0.908 1.000 0.727 CB 1.236 12 residues pruned to eliminate duplicates Z: 11 18.231 1.814 0.537 0.878 1.000 0.800 CB 1.500 11 residues pruned to eliminate duplicates Z: 8 6.267 1.738 0.258 0.395 1.000 0.571 CB 1.210 Z: 8 6.085 1.822 0.340 0.323 0.857 0.429 N 1.336 8 residues pruned to eliminate duplicates Z: 12 3.446 1.653 0.199 0.352 0.636 0.182 CB 0.967 12 residues pruned to eliminate duplicates Z: 16 6.665 1.636 0.305 0.502 0.933 0.533 CB 0.862 18 residues pruned to eliminate duplicates Z: 7 7.008 1.462 0.784 0.651 0.833 0.333 N 1.143 Z: 8 5.876 1.706 0.230 0.546 0.857 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 9 6.467 1.947 0.019 0.574 1.000 0.625 CB 1.073 9 residues pruned to eliminate duplicates Z: 10 6.313 1.830 0.033 0.485 1.000 0.333 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 8.251 1.964 0.194 0.473 1.000 0.222 CB 1.206 13 residues pruned to eliminate duplicates Z: 6 5.642 1.560 0.696 0.643 0.800 0.600 O 1.043 6 residues pruned to eliminate duplicates Z: 12 8.150 1.758 0.473 0.583 0.909 0.455 CB 0.963 13 residues pruned to eliminate duplicates Z: 10 10.859 1.842 0.696 0.761 0.778 0.667 CB 1.182 9 residues pruned to eliminate duplicates Z: 6 12.417 1.963 0.896 0.803 0.800 0.800 CB 1.431 6 residues pruned to eliminate duplicates Z: 7 5.231 1.565 0.576 0.580 0.833 0.167 CB 0.962 7 residues pruned to eliminate duplicates Z: 11 11.351 1.902 0.427 0.606 0.800 0.500 CB 1.495 12 residues pruned to eliminate duplicates Z: 10 11.074 1.843 0.532 0.684 0.778 0.556 CB 1.421 10 residues pruned to eliminate duplicates Z: 12 11.896 1.848 0.341 0.690 1.000 0.455 CB 1.216 12 residues pruned to eliminate duplicates Z: 14 9.730 1.703 0.175 0.590 0.846 0.615 O 1.463 14 residues pruned to eliminate duplicates Z: 10 3.828 1.509 0.394 0.382 0.667 0.222 CB 1.032 8 residues pruned to eliminate duplicates Z: 11 8.789 1.881 0.191 0.757 0.800 0.700 CB 1.235 11 residues pruned to eliminate duplicates Z: 10 9.901 1.947 0.390 0.623 0.778 0.556 CB 1.397 10 residues pruned to eliminate duplicates Z: 11 15.037 1.952 0.459 0.695 0.900 0.700 CB 1.553 13 residues pruned to eliminate duplicates Z: 12 9.452 1.818 0.164 0.744 0.909 0.818 CB 1.190 12 residues pruned to eliminate duplicates Z: 10 12.494 1.902 0.495 0.750 0.889 0.889 CB 1.318 10 residues pruned to eliminate duplicates Z: 9 12.677 1.920 0.483 0.673 1.000 0.875 CB 1.342 7 residues pruned to eliminate duplicates Z: 12 13.095 1.826 0.632 0.751 0.818 0.545 CB 1.295 13 residues pruned to eliminate duplicates Z: 11 14.234 1.932 0.514 0.727 0.900 0.800 CB 1.394 11 residues pruned to eliminate duplicates Z: 10 14.508 1.884 0.624 0.730 0.889 0.556 CB 1.446 10 residues pruned to eliminate duplicates Z: 20 10.523 1.716 0.423 0.486 0.842 0.421 CB 1.191 19 residues pruned to eliminate duplicates Z: 12 27.150 2.106 0.857 0.864 0.909 0.636 CB 1.688 15 residues pruned to eliminate duplicates Z: 12 21.242 2.075 0.687 0.770 0.909 0.545 CB 1.586 12 residues pruned to eliminate duplicates Z: 13 22.958 2.031 0.959 0.818 0.833 0.667 CB 1.517 13 residues pruned to eliminate duplicates Z: 20 15.784 1.970 0.583 0.595 0.789 0.632 CB 1.343 20 residues pruned to eliminate duplicates Z: 12 23.707 2.115 0.905 0.748 0.909 0.636 CB 1.563 12 residues pruned to eliminate duplicates Z: 10 18.858 2.142 0.857 0.771 0.889 0.778 CB 1.398 10 residues pruned to eliminate duplicates Z: 15 21.282 2.111 0.500 0.847 0.857 0.500 CB 1.556 15 residues pruned to eliminate duplicates Z: 12 19.081 2.074 0.856 0.750 0.909 0.545 N 1.316 12 residues pruned to eliminate duplicates Z: 21 15.004 2.017 0.568 0.673 0.800 0.650 CB 1.130 11 residues pruned to eliminate duplicates Z: 16 19.005 1.993 0.614 0.795 0.800 0.533 CB 1.473 16 residues pruned to eliminate duplicates Z: 15 24.114 2.035 0.824 0.784 0.929 0.643 N 1.457 15 residues pruned to eliminate duplicates Z: 21 18.845 2.041 0.533 0.612 0.900 0.600 CB 1.345 22 residues pruned to eliminate duplicates Z: 15 13.770 1.946 0.395 0.766 0.857 0.643 CB 1.250 15 residues pruned to eliminate duplicates Z: 20 17.286 1.985 0.663 0.620 0.842 0.368 CB 1.273 20 residues pruned to eliminate duplicates Z: 22 17.961 1.991 0.576 0.646 0.857 0.524 CB 1.272 21 residues pruned to eliminate duplicates Z: 16 13.744 1.942 0.498 0.652 0.800 0.467 CB 1.324 16 residues pruned to eliminate duplicates Z: 25 19.921 1.911 0.749 0.604 0.875 0.583 CB 1.260 22 residues pruned to eliminate duplicates Z: 9 15.598 2.115 0.510 0.844 1.000 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 10 14.066 2.035 0.372 0.897 1.000 0.889 CB 1.202 10 residues pruned to eliminate duplicates Z: 13 14.015 1.986 0.610 0.624 0.833 0.583 CB 1.351 13 residues pruned to eliminate duplicates Z: 11 16.463 2.075 0.570 0.758 0.900 0.800 CB 1.411 11 residues pruned to eliminate duplicates Z: 11 15.140 2.104 0.545 0.768 0.900 0.700 CB 1.291 11 residues pruned to eliminate duplicates Z: 13 13.193 1.980 0.513 0.726 0.833 0.667 CB 1.244 13 residues pruned to eliminate duplicates Z: 12 15.813 2.047 0.506 0.666 0.909 0.727 CB 1.459 12 residues pruned to eliminate duplicates Z: 12 10.493 1.855 0.638 0.653 0.727 0.545 CB 1.242 12 residues pruned to eliminate duplicates Z: 13 10.648 1.966 0.289 0.638 0.833 0.750 CB 1.279 13 residues pruned to eliminate duplicates Z: 12 15.988 2.080 0.453 0.728 0.909 0.455 CB 1.429 10 residues pruned to eliminate duplicates Z: 9 8.708 1.710 0.209 0.813 1.000 0.750 O 1.134 9 residues pruned to eliminate duplicates Z: 13 14.302 1.775 0.398 0.662 1.000 0.500 CB 1.431 12 residues pruned to eliminate duplicates Z: 9 16.504 2.009 0.652 0.851 0.875 0.875 CB 1.487 9 residues pruned to eliminate duplicates Z: 13 12.616 1.716 0.623 0.610 0.917 0.500 N 1.285 13 residues pruned to eliminate duplicates Z: 14 14.917 1.731 0.625 0.666 1.000 0.615 N 1.262 13 residues pruned to eliminate duplicates Z: 11 14.146 1.800 0.747 0.772 0.900 0.500 N 1.242 11 residues pruned to eliminate duplicates Z: 16 12.375 1.688 0.449 0.708 0.933 0.600 N 1.158 16 residues pruned to eliminate duplicates Z: 6 7.452 1.948 0.486 0.398 0.800 0.200 CB 1.604 13 residues pruned to eliminate duplicates Z: 8 7.694 1.772 0.475 0.714 0.714 0.143 N 1.283 8 residues pruned to eliminate duplicates Z: 7 4.176 1.816 0.293 0.613 0.833 0.333 CB 0.783 7 residues pruned to eliminate duplicates Z: 10 12.411 1.842 0.392 0.717 1.000 0.333 CB 1.326 8 residues pruned to eliminate duplicates Z: 9 10.426 1.858 0.418 0.738 0.875 0.500 O 1.292 9 residues pruned to eliminate duplicates Z: 11 10.779 1.779 0.655 0.618 1.000 0.500 CB 1.036 10 residues pruned to eliminate duplicates Z: 8 8.758 1.836 0.682 0.664 0.857 0.429 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 4.701 1.782 0.462 0.508 0.800 0.600 N 1.001 6 residues pruned to eliminate duplicates Z: 11 14.671 1.657 0.983 0.787 1.000 0.700 N 1.097 11 residues pruned to eliminate duplicates Z: 6 3.454 1.300 0.537 0.334 0.800 0.200 CB 1.158 6 1.900 1.185 0.805 0.241 0.600 0.200 CB 0.894 ? Z: 6 2.523 1.261 0.576 0.273 0.800 0.600 O 0.918 Z: 6 2.256 1.448 0.075 0.317 0.800 0.200 CB 0.992 Z: 6 2.188 1.423 0.558 0.231 0.800 0.400 O 0.755 4 residues pruned to eliminate duplicates 7 1.814 1.395 0.036 0.273 0.833 0.167 CB 0.796 ? Z: 9 3.297 1.581 0.079 0.456 0.750 0.500 N 0.953 Z: 6 2.521 1.485 0.516 0.585 0.600 0.400 N 0.769 6 residues pruned to eliminate duplicates Z: 11 6.664 1.779 0.416 0.305 0.800 0.200 N 1.300 9 residues pruned to eliminate duplicates Z: 7 2.555 1.577 0.172 0.278 0.667 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 10 4.641 1.663 0.312 0.165 0.778 0.333 O 1.371 17 residues pruned to eliminate duplicates Z: 6 5.110 1.426 0.369 0.477 1.000 0.200 CB 1.199 5 residues pruned to eliminate duplicates Z: 7 9.101 1.567 0.548 0.578 1.000 0.500 O 1.421 6 residues pruned to eliminate duplicates Z: 7 7.330 1.365 0.791 0.778 0.833 0.500 N 1.149 7 residues pruned to eliminate duplicates Z: 7 6.091 1.277 0.546 0.739 1.000 0.500 CB 1.017 7 residues pruned to eliminate duplicates Z: 13 5.750 1.548 0.373 0.311 0.750 0.417 CB 1.284 13 residues pruned to eliminate duplicates Z: 11 5.472 1.621 0.410 0.266 0.800 0.200 N 1.237 11 residues pruned to eliminate duplicates 496 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 7 D: 10 E: 8 F: 8 G: 12 H: 6 I: 11 J: 7 K: 13 L: 15 M: 9 N: 15 O: 14 P: 9 Q: 13 R: 8 S: 9 T: 14 U: 21 V: 24 W: 15 X: 21 Y: 10 Z: 19 Z: 18 Z: 21 Z: 15 Z: 11 Z: 12 Z: 26 Z: 12 Z: 13 Z: 11 Z: 15 Z: 15 Z: 12 CC for partial structure against native data = 19.34 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.491, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.561, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4145 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 944 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 23.106 2.136 0.569 0.856 1.000 0.778 CB 1.694 B: 11 19.450 2.000 0.486 0.892 1.000 0.900 O 1.487 10 residues pruned to eliminate duplicates C: 11 19.568 1.972 0.578 0.856 1.000 0.800 O 1.467 11 residues pruned to eliminate duplicates D: 17 16.276 1.828 0.543 0.795 0.875 0.750 CB 1.273 E: 9 14.813 1.863 0.825 0.691 0.875 0.500 N 1.478 9 residues pruned to eliminate duplicates F: 10 13.127 2.016 0.709 0.810 0.889 0.667 CB 1.090 G: 12 9.753 2.030 0.413 0.779 0.909 0.636 CB 0.881 H: 10 15.856 2.153 0.404 0.842 0.889 0.667 CB 1.466 I: 11 18.242 1.906 0.618 0.829 0.900 0.800 N 1.564 J: 14 16.764 2.006 0.449 0.848 0.923 0.615 CB 1.285 6 0.920 1.778 0.276 0.759 0.600 0.600 CB 0.240 ? K: 17 15.196 1.782 0.483 0.842 0.875 0.750 CB 1.224 17 residues pruned to eliminate duplicates L: 14 6.177 1.788 0.300 0.352 0.769 0.385 CB 1.124 M: 9 16.231 2.127 0.508 0.845 1.000 0.875 CB 1.330 10 residues pruned to eliminate duplicates N: 19 15.223 1.738 0.591 0.767 0.833 0.667 CB 1.229 17 residues pruned to eliminate duplicates O: 16 20.109 1.897 0.446 0.851 1.000 0.733 CB 1.401 P: 17 5.299 1.763 0.607 0.714 0.812 0.500 CB 0.474 13 residues pruned to eliminate duplicates Q: 17 17.345 1.877 0.388 0.811 0.938 0.625 CB 1.354 14 residues pruned to eliminate duplicates R: 14 8.078 1.850 0.367 0.487 0.769 0.538 CB 1.167 S: 17 21.315 1.793 0.710 0.860 1.000 0.688 CB 1.278 17 residues pruned to eliminate duplicates T: 15 16.238 1.973 0.374 0.889 0.929 0.857 CB 1.241 15 residues pruned to eliminate duplicates U: 12 24.892 1.950 0.739 0.823 1.000 0.727 O 1.674 11 residues pruned to eliminate duplicates V: 9 8.596 2.013 0.304 0.338 1.000 0.500 CB 1.381 W: 13 21.212 2.107 0.807 0.830 0.833 0.583 CB 1.450 15 residues pruned to eliminate duplicates X: 7 7.502 1.915 0.577 0.352 1.000 0.500 CB 1.190 Y: 7 9.714 1.923 0.271 0.711 0.833 0.833 CB 1.607 Z: 8 7.729 1.771 0.245 0.839 0.857 0.571 CB 1.155 Z: 15 8.489 1.990 0.450 0.840 0.857 0.643 CB 0.685 15 residues pruned to eliminate duplicates Z: 11 16.082 1.977 0.348 0.900 1.000 1.000 CB 1.364 11 residues pruned to eliminate duplicates Z: 14 20.727 1.936 0.644 0.699 0.923 0.538 CB 1.632 Z: 12 22.115 1.907 0.528 0.907 1.000 0.909 O 1.626 12 residues pruned to eliminate duplicates Z: 7 4.357 1.991 -0.312 0.583 0.833 0.833 CB 1.439 Z: 15 16.848 1.974 0.362 0.829 1.000 0.714 CB 1.260 10 residues pruned to eliminate duplicates Z: 7 3.552 1.986 0.034 0.896 1.000 1.000 CB 0.506 Z: 13 7.790 1.980 0.789 0.755 0.833 0.583 CB 0.607 13 residues pruned to eliminate duplicates Z: 9 6.389 2.111 0.193 0.405 0.750 0.375 CB 1.322 8 residues pruned to eliminate duplicates Z: 13 16.586 2.050 0.765 0.611 0.833 0.500 CB 1.430 9 residues pruned to eliminate duplicates Z: 9 6.334 2.084 -0.067 0.407 0.875 0.625 O 1.452 9 residues pruned to eliminate duplicates Z: 7 7.122 1.937 0.303 0.523 0.833 0.333 CB 1.352 Z: 6 3.066 1.619 0.407 0.300 0.600 0.400 CA 1.254 Z: 7 6.719 1.789 0.345 0.845 1.000 0.833 CB 0.847 Z: 11 14.642 1.843 0.190 0.905 1.000 0.900 N 1.503 11 residues pruned to eliminate duplicates Z: 7 10.428 2.030 0.446 0.591 1.000 0.500 CB 1.329 Z: 13 5.474 1.679 0.435 0.324 0.750 0.417 CB 1.061 12 residues pruned to eliminate duplicates Z: 11 7.434 1.865 0.339 0.386 0.800 0.600 N 1.329 11 residues pruned to eliminate duplicates Z: 6 9.967 2.067 0.340 0.796 1.000 0.800 CB 1.241 Z: 17 15.387 1.806 0.577 0.798 0.875 0.500 CB 1.189 17 residues pruned to eliminate duplicates Z: 16 15.224 2.024 0.511 0.707 0.800 0.533 N 1.332 16 residues pruned to eliminate duplicates Z: 7 5.594 2.045 0.031 0.638 1.000 0.500 CB 0.952 6 residues pruned to eliminate duplicates Z: 7 10.452 1.886 0.530 0.621 1.000 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 15 17.532 1.942 0.555 0.804 1.000 0.714 CB 1.189 15 residues pruned to eliminate duplicates Z: 10 12.368 2.022 0.338 0.850 1.000 0.667 CB 1.129 10 residues pruned to eliminate duplicates Z: 15 14.231 1.987 0.420 0.822 0.857 0.643 CB 1.190 15 residues pruned to eliminate duplicates Z: 9 15.610 2.181 0.452 0.857 1.000 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 8 4.713 2.091 0.184 0.831 1.000 1.000 CB 0.540 Z: 9 5.369 1.669 0.317 0.744 1.000 0.625 CB 0.694 Z: 15 24.052 2.130 0.644 0.784 0.929 0.714 CB 1.540 13 residues pruned to eliminate duplicates Z: 11 13.033 1.827 0.510 0.661 0.900 0.600 CB 1.428 7 residues pruned to eliminate duplicates Z: 11 8.182 1.820 0.325 0.923 1.000 0.900 CB 0.754 Z: 8 6.522 1.730 0.035 0.815 1.000 0.857 CB 1.046 7 residues pruned to eliminate duplicates Z: 13 11.541 2.085 0.343 0.502 0.917 0.833 CB 1.296 Z: 10 5.557 1.778 -0.015 0.414 0.889 0.556 N 1.302 10 residues pruned to eliminate duplicates Z: 11 4.944 1.844 0.448 0.428 0.700 0.500 CB 0.901 10 residues pruned to eliminate duplicates Z: 11 15.917 2.006 0.721 0.830 0.900 0.700 CB 1.218 10 residues pruned to eliminate duplicates Z: 11 5.758 1.864 0.315 0.458 0.700 0.600 N 1.107 11 residues pruned to eliminate duplicates Z: 16 16.563 1.691 0.530 0.866 1.000 0.800 CB 1.210 Z: 17 20.721 1.885 0.594 0.864 1.000 0.625 CB 1.264 17 residues pruned to eliminate duplicates Z: 11 9.470 1.878 0.521 0.837 0.800 0.600 CB 0.980 Z: 8 6.137 1.843 0.427 0.373 0.714 0.571 CB 1.415 Z: 9 5.571 1.667 0.169 0.431 0.875 0.625 CB 1.242 Z: 12 23.806 1.962 0.757 0.777 1.000 0.545 O 1.631 12 residues pruned to eliminate duplicates Z: 13 4.394 1.726 0.030 0.381 0.833 0.417 CB 0.972 13 residues pruned to eliminate duplicates Z: 20 8.369 1.660 0.430 0.431 0.737 0.579 CB 1.179 12 residues pruned to eliminate duplicates Z: 7 5.331 1.916 0.212 0.494 0.667 0.500 CB 1.415 Z: 10 13.262 1.946 0.157 0.722 1.000 0.889 O 1.607 Z: 15 18.797 1.905 0.584 0.867 0.929 0.857 CB 1.312 Z: 10 5.907 1.912 0.266 0.765 0.778 0.667 CB 0.827 Z: 9 6.901 1.897 0.027 0.621 0.875 0.375 CB 1.277 Z: 11 12.979 1.893 0.190 0.746 0.900 0.700 CB 1.625 11 residues pruned to eliminate duplicates Z: 12 7.745 1.841 0.414 0.874 0.909 0.727 CB 0.718 Z: 9 3.970 1.648 -0.262 0.840 1.000 1.000 CB 0.862 Z: 6 4.814 1.751 0.589 0.637 0.800 0.600 CB 0.851 Z: 13 12.148 1.931 0.451 0.786 1.000 0.583 CB 0.973 13 residues pruned to eliminate duplicates Z: 14 8.694 1.867 0.436 0.359 0.846 0.385 CB 1.237 Z: 11 8.307 1.756 0.742 0.784 0.900 0.600 CB 0.743 Z: 8 4.116 1.591 0.764 0.282 0.714 0.429 N 0.992 Z: 11 6.436 1.682 0.511 0.417 0.800 0.500 N 1.091 8 residues pruned to eliminate duplicates Z: 9 8.489 1.817 0.600 0.384 0.875 0.500 N 1.334 9 residues pruned to eliminate duplicates Z: 6 3.993 1.742 0.268 0.424 1.000 0.800 CB 0.876 Z: 17 15.984 1.779 0.619 0.839 0.875 0.500 CB 1.185 17 residues pruned to eliminate duplicates Z: 7 5.195 1.892 -0.093 0.528 0.833 0.500 O 1.444 7 residues pruned to eliminate duplicates Z: 25 14.611 1.944 0.387 0.571 0.833 0.500 CB 1.239 25 residues pruned to eliminate duplicates Z: 8 6.134 1.620 0.296 0.566 0.857 0.571 CB 1.209 6 residues pruned to eliminate duplicates Z: 6 10.334 2.039 0.342 0.778 1.000 0.400 CB 1.321 6 residues pruned to eliminate duplicates Z: 11 9.291 1.795 0.243 0.871 1.000 0.800 CB 0.961 10 residues pruned to eliminate duplicates Z: 16 7.517 1.678 0.552 0.307 0.867 0.400 CB 1.066 16 residues pruned to eliminate duplicates Z: 7 4.665 1.777 0.280 0.477 0.833 0.667 CB 1.029 7 residues pruned to eliminate duplicates Z: 9 9.222 1.829 0.263 0.659 0.875 0.875 CB 1.392 9 residues pruned to eliminate duplicates Z: 11 16.805 1.831 0.627 0.809 1.000 0.800 CB 1.363 11 residues pruned to eliminate duplicates Z: 6 3.977 1.724 0.454 0.533 0.800 0.800 N 0.858 Z: 10 7.766 1.939 0.305 0.889 1.000 0.778 CB 0.736 7 residues pruned to eliminate duplicates Z: 12 8.040 2.022 0.496 0.832 0.818 0.727 CB 0.735 12 residues pruned to eliminate duplicates Z: 11 6.436 2.013 -0.153 0.479 0.900 0.700 CB 1.355 Z: 11 9.847 1.839 0.615 0.508 0.800 0.800 N 1.300 11 residues pruned to eliminate duplicates Z: 6 5.030 1.334 1.156 0.774 0.800 0.800 CB 0.768 Z: 10 14.307 1.977 0.526 0.853 0.889 0.778 CB 1.314 Z: 13 7.397 1.807 0.439 0.351 0.750 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 9 13.658 1.838 0.462 0.842 0.875 0.625 O 1.531 9 residues pruned to eliminate duplicates Z: 17 20.842 1.978 0.429 0.881 1.000 0.688 CB 1.335 17 residues pruned to eliminate duplicates Z: 12 4.192 1.353 0.483 0.336 0.727 0.364 N 1.035 6 residues pruned to eliminate duplicates Z: 6 2.604 1.621 0.409 0.291 0.800 0.600 N 0.806 Z: 7 6.453 1.888 0.077 0.686 0.833 0.667 CB 1.311 8 residues pruned to eliminate duplicates Z: 13 10.986 1.767 0.542 0.826 1.000 0.750 CB 0.878 12 residues pruned to eliminate duplicates Z: 12 10.898 1.734 0.375 0.593 0.909 0.727 CB 1.387 10 residues pruned to eliminate duplicates Z: 6 9.725 1.990 0.298 0.526 1.000 0.600 CB 1.640 6 residues pruned to eliminate duplicates Z: 8 6.046 1.609 0.541 0.582 0.857 0.571 CB 0.993 8 residues pruned to eliminate duplicates Z: 14 18.186 2.004 0.344 0.702 1.000 0.692 N 1.558 Z: 8 7.725 2.019 0.289 0.763 0.857 0.857 CB 1.036 6 residues pruned to eliminate duplicates Z: 11 13.575 1.767 0.499 0.795 1.000 0.900 N 1.252 11 residues pruned to eliminate duplicates Z: 7 4.713 1.952 -0.097 0.833 0.833 0.833 CB 0.983 7 residues pruned to eliminate duplicates Z: 7 3.809 1.840 0.754 0.282 0.667 0.333 O 0.924 Z: 7 2.299 1.632 0.146 0.448 0.667 0.500 CB 0.794 Z: 7 9.542 1.867 0.457 0.655 0.833 0.667 CB 1.488 6 residues pruned to eliminate duplicates Z: 6 9.227 1.997 0.799 0.751 1.000 0.600 CB 0.918 Z: 13 5.005 1.840 -0.141 0.544 0.917 0.583 CB 0.955 Z: 13 14.946 1.798 0.660 0.891 0.833 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 8 6.257 1.723 0.065 0.569 0.857 0.857 C 1.407 7 residues pruned to eliminate duplicates Z: 10 4.177 1.685 0.379 0.248 0.778 0.333 CB 1.029 Z: 17 19.785 1.892 0.616 0.876 0.938 0.625 CB 1.255 17 residues pruned to eliminate duplicates Z: 11 11.210 1.903 0.620 0.902 1.000 0.800 CB 0.820 11 residues pruned to eliminate duplicates Z: 10 5.790 1.869 -0.041 0.674 0.889 0.444 CB 1.032 10 residues pruned to eliminate duplicates Z: 8 13.860 1.795 0.544 0.702 1.000 0.714 CB 1.574 9 residues pruned to eliminate duplicates Z: 12 5.757 1.703 0.036 0.465 0.818 0.636 CB 1.246 11 residues pruned to eliminate duplicates Z: 14 13.445 1.986 0.300 0.842 1.000 0.923 CB 1.076 14 residues pruned to eliminate duplicates Z: 10 5.405 1.598 0.186 0.415 0.778 0.444 CB 1.336 Z: 15 16.068 1.801 0.758 0.723 0.857 0.714 CB 1.294 16 residues pruned to eliminate duplicates Z: 6 4.165 1.521 0.782 0.571 0.800 0.800 CB 0.802 6 residues pruned to eliminate duplicates Z: 10 5.567 1.776 0.210 0.474 0.778 0.333 O 1.139 10 residues pruned to eliminate duplicates Z: 6 2.517 1.961 0.221 0.724 0.800 0.600 CB 0.480 Z: 13 8.473 1.745 0.249 0.855 1.000 0.583 CB 0.828 12 residues pruned to eliminate duplicates Z: 9 9.903 1.885 0.249 0.764 1.000 0.875 CB 1.176 9 residues pruned to eliminate duplicates Z: 14 13.114 1.967 0.301 0.827 0.923 0.769 CB 1.160 14 residues pruned to eliminate duplicates Z: 8 5.012 1.775 0.352 0.355 0.714 0.286 N 1.293 Z: 8 9.455 1.932 0.559 0.696 0.857 0.571 CB 1.158 8 residues pruned to eliminate duplicates Z: 20 8.160 1.585 0.359 0.467 0.947 0.526 CB 0.949 15 residues pruned to eliminate duplicates Z: 11 6.038 1.640 0.151 0.526 0.800 0.400 N 1.233 8 residues pruned to eliminate duplicates Z: 7 3.747 1.019 1.064 0.798 1.000 0.667 CB 0.560 Z: 15 10.155 1.928 0.473 0.853 1.000 0.571 CB 0.706 12 residues pruned to eliminate duplicates Z: 7 3.313 1.587 0.210 0.398 0.667 0.667 CB 1.177 Z: 9 5.963 1.841 0.494 0.385 0.875 0.625 CB 0.990 9 residues pruned to eliminate duplicates Z: 7 2.574 1.490 0.727 0.247 0.500 0.500 C 1.094 Z: 18 18.872 1.748 0.623 0.782 0.941 0.588 CB 1.338 19 residues pruned to eliminate duplicates Z: 6 3.701 1.739 0.259 0.294 0.800 0.400 CB 1.191 Z: 10 5.821 1.656 0.729 0.240 0.778 0.333 CB 1.179 Z: 7 5.315 1.535 0.317 0.515 0.833 0.833 O 1.268 Z: 12 11.282 1.688 0.452 0.763 0.909 0.818 CB 1.208 12 residues pruned to eliminate duplicates Z: 6 3.777 1.599 -0.147 0.806 1.000 1.000 CB 0.948 Z: 10 13.867 1.900 0.497 0.827 1.000 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 9 5.296 1.810 0.337 0.578 0.750 0.500 CB 0.957 Z: 6 2.250 1.464 0.682 0.298 0.600 0.200 N 0.854 Z: 8 2.538 1.409 0.593 0.423 0.714 0.571 N 0.648 Z: 14 10.889 1.789 0.384 0.695 0.923 0.615 CB 1.106 14 residues pruned to eliminate duplicates Z: 6 3.670 1.922 0.301 0.454 0.800 0.600 CB 0.860 Z: 6 2.352 1.586 0.980 0.755 0.800 0.600 CB 0.334 Z: 6 5.286 1.780 0.000 0.864 1.000 0.800 CB 0.974 6 residues pruned to eliminate duplicates Z: 12 5.502 1.689 0.339 0.518 0.818 0.636 CB 0.880 6 residues pruned to eliminate duplicates Z: 9 11.378 1.961 0.192 0.778 1.000 0.625 CB 1.347 9 residues pruned to eliminate duplicates Z: 14 6.279 1.850 0.071 0.390 0.769 0.462 CB 1.284 9 residues pruned to eliminate duplicates Z: 12 4.586 1.626 0.150 0.527 0.727 0.273 CB 0.990 Z: 7 8.132 1.341 0.694 0.782 1.000 0.333 N 1.140 Z: 7 3.936 1.949 0.203 0.365 0.833 0.500 CB 0.951 13 residues pruned to eliminate duplicates Z: 13 10.905 1.759 0.446 0.634 1.000 0.750 CB 1.091 13 residues pruned to eliminate duplicates Z: 9 8.587 1.825 0.423 0.810 1.000 0.625 CB 0.892 Z: 6 3.333 1.610 0.339 0.516 0.800 0.400 O 0.851 6 1.507 1.449 0.364 0.289 0.400 0.400 CB 1.080 ? Z: 15 9.888 1.881 0.120 0.825 0.929 0.714 CB 1.020 15 residues pruned to eliminate duplicates Z: 12 4.397 1.535 0.220 0.216 0.909 0.364 CB 1.088 Z: 6 3.642 1.594 0.350 0.300 1.000 0.600 CB 0.946 Z: 8 5.971 1.796 0.426 0.607 0.857 0.714 CB 0.929 Z: 6 6.555 1.619 0.410 0.724 1.000 0.600 O 1.049 Z: 7 5.564 1.507 0.320 0.640 0.833 0.833 CB 1.202 Z: 11 6.683 1.700 0.412 0.659 1.000 0.600 CB 0.760 Z: 8 8.761 1.788 0.615 0.630 0.714 0.571 CB 1.420 7 residues pruned to eliminate duplicates 7 1.843 1.591 0.012 0.299 0.667 0.500 CB 0.878 ? Z: 14 18.848 2.137 0.513 0.825 0.846 0.692 CB 1.443 14 residues pruned to eliminate duplicates Z: 12 14.801 1.859 0.396 0.807 0.909 0.818 CB 1.448 11 residues pruned to eliminate duplicates Z: 10 5.974 1.580 0.468 0.821 0.889 0.778 CB 0.731 Z: 7 5.054 1.622 0.769 0.662 0.667 0.500 CB 0.929 6 residues pruned to eliminate duplicates Z: 15 16.123 1.858 0.578 0.680 0.929 0.643 CB 1.341 14 residues pruned to eliminate duplicates Z: 14 8.481 1.874 0.198 0.267 0.923 0.385 CB 1.479 14 residues pruned to eliminate duplicates Z: 15 13.494 1.663 0.310 0.849 0.929 0.643 O 1.322 15 residues pruned to eliminate duplicates Z: 6 2.310 1.265 0.379 0.447 0.800 0.600 CB 0.782 Z: 6 3.619 1.579 0.444 0.354 0.800 0.600 C 1.039 Z: 11 6.283 1.726 0.204 0.355 0.900 0.500 CB 1.242 11 residues pruned to eliminate duplicates Z: 11 10.270 1.958 0.492 0.673 1.000 0.600 CB 0.948 11 residues pruned to eliminate duplicates Z: 16 20.920 2.032 0.487 0.885 0.933 0.600 CB 1.383 16 residues pruned to eliminate duplicates Z: 9 3.065 1.682 -0.034 0.405 0.750 0.375 N 0.983 9 residues pruned to eliminate duplicates Z: 15 9.583 1.783 0.419 0.404 0.857 0.429 CB 1.307 16 residues pruned to eliminate duplicates Z: 8 3.882 1.411 0.220 0.268 1.000 0.571 CB 1.109 6 residues pruned to eliminate duplicates Z: 8 8.973 1.824 0.380 0.800 1.000 0.857 CB 1.036 8 residues pruned to eliminate duplicates Z: 6 2.530 1.594 -0.041 0.477 0.600 0.600 O 1.263 Z: 7 2.816 1.708 -0.202 0.674 0.833 0.500 CB 0.863 7 residues pruned to eliminate duplicates Z: 7 8.879 1.998 0.120 0.847 1.000 1.000 CB 1.202 7 residues pruned to eliminate duplicates 6 1.949 1.653 0.349 0.300 0.800 0.400 CB 0.611 ? Z: 9 4.076 1.608 0.379 0.190 0.750 0.500 CB 1.256 8 residues pruned to eliminate duplicates Z: 8 2.740 1.535 0.235 0.310 0.857 0.571 N 0.786 Z: 14 5.486 1.728 0.394 0.254 0.846 0.385 CB 0.990 14 residues pruned to eliminate duplicates Z: 12 5.239 1.745 0.132 0.353 0.818 0.273 N 1.146 12 residues pruned to eliminate duplicates Z: 7 2.065 1.378 1.390 0.266 0.667 0.333 CB 0.502 8 1.388 1.203 0.201 0.369 0.714 0.429 CB 0.585 ? Z: 13 14.228 1.915 0.401 0.810 1.000 0.583 CB 1.169 12 residues pruned to eliminate duplicates Z: 6 5.737 1.271 0.659 0.753 1.000 0.600 CB 0.972 Z: 7 3.148 1.503 0.355 0.634 0.833 0.667 CB 0.668 6 residues pruned to eliminate duplicates Z: 13 5.443 1.759 0.385 0.379 0.750 0.583 CB 0.978 13 residues pruned to eliminate duplicates Z: 13 6.211 1.547 0.455 0.554 0.667 0.583 CB 1.134 13 residues pruned to eliminate duplicates Z: 7 2.947 1.604 0.660 0.255 0.500 0.333 CB 1.197 Z: 10 16.146 1.944 0.537 0.901 1.000 1.000 CB 1.286 9 residues pruned to eliminate duplicates Z: 11 5.452 1.623 0.294 0.830 0.800 0.600 CB 0.772 9 residues pruned to eliminate duplicates Z: 8 3.168 1.946 0.089 0.347 0.571 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 9 3.950 1.798 -0.042 0.411 0.875 0.625 CB 1.018 9 residues pruned to eliminate duplicates Z: 7 5.317 1.559 0.397 0.451 0.833 0.667 O 1.257 Z: 10 17.580 1.951 0.726 0.872 1.000 1.000 CB 1.268 10 residues pruned to eliminate duplicates Z: 15 17.649 2.067 0.344 0.780 0.929 0.929 CB 1.429 15 residues pruned to eliminate duplicates Z: 7 2.698 1.444 0.724 0.245 0.833 0.500 CB 0.713 Z: 11 13.204 1.798 0.331 0.757 1.000 0.900 O 1.388 17 residues pruned to eliminate duplicates Z: 9 5.289 1.683 0.252 0.387 0.875 0.375 CB 1.143 Z: 6 6.906 1.412 0.689 0.738 1.000 0.800 CA 1.047 Z: 12 9.028 1.777 0.336 0.469 0.818 0.545 N 1.445 12 residues pruned to eliminate duplicates Z: 11 8.151 1.420 0.637 0.542 0.900 0.600 CB 1.182 9 residues pruned to eliminate duplicates Z: 8 3.617 1.423 0.817 0.267 0.571 0.286 N 1.207 Z: 11 24.647 2.018 0.861 0.816 1.000 0.400 N 1.577 15 residues pruned to eliminate duplicates Z: 13 8.035 1.889 0.411 0.464 0.833 0.583 CB 1.083 13 residues pruned to eliminate duplicates Z: 6 4.675 1.858 0.205 0.299 0.800 0.400 CB 1.462 Z: 12 5.541 1.566 0.544 0.269 0.818 0.455 CB 1.098 Z: 17 17.333 1.952 0.457 0.592 1.000 0.688 CB 1.395 19 residues pruned to eliminate duplicates Z: 9 4.646 1.685 0.070 0.858 0.750 0.250 CB 0.895 9 residues pruned to eliminate duplicates Z: 11 25.116 2.055 0.673 0.889 1.000 0.800 CB 1.662 11 residues pruned to eliminate duplicates Z: 6 3.406 1.230 0.241 0.631 0.800 0.800 CA 1.102 Z: 9 2.577 1.666 0.322 0.407 1.000 0.500 CB 0.456 9 residues pruned to eliminate duplicates Z: 17 9.734 1.638 0.280 0.783 0.938 0.625 CB 0.965 17 residues pruned to eliminate duplicates Z: 7 3.847 1.516 1.107 0.405 0.500 0.333 CB 1.087 Z: 6 8.838 1.924 0.687 0.794 1.000 1.000 CB 0.941 6 residues pruned to eliminate duplicates Z: 9 14.379 2.031 0.663 0.851 1.000 0.875 CB 1.114 9 residues pruned to eliminate duplicates Z: 7 6.353 1.619 0.245 0.760 0.833 0.667 CB 1.225 8 1.698 1.616 0.455 0.306 0.714 0.429 CB 0.474 ? Z: 10 4.975 1.680 0.345 0.800 0.889 0.667 CB 0.635 10 residues pruned to eliminate duplicates 6 1.205 1.242 0.005 0.173 0.800 0.600 N 0.801 ? Z: 11 16.327 1.875 0.513 0.837 0.900 0.900 CB 1.512 11 residues pruned to eliminate duplicates Z: 7 2.084 1.609 0.029 0.397 0.667 0.667 CB 0.859 Z: 7 2.311 1.596 0.124 0.624 0.833 0.833 CB 0.562 Z: 6 4.826 1.400 0.305 0.580 1.000 0.600 N 1.093 Z: 14 9.582 1.657 0.759 0.428 0.769 0.538 CB 1.277 14 residues pruned to eliminate duplicates Z: 10 6.953 1.909 -0.210 0.706 1.000 0.667 CB 1.275 10 residues pruned to eliminate duplicates Z: 10 14.500 1.831 0.928 0.824 0.889 0.444 CB 1.163 10 residues pruned to eliminate duplicates Z: 11 17.343 1.927 0.384 0.895 1.000 0.900 N 1.474 11 residues pruned to eliminate duplicates Z: 15 16.842 1.803 0.497 0.828 0.929 0.714 CB 1.352 20 residues pruned to eliminate duplicates Z: 6 5.458 2.000 0.325 0.334 0.800 0.600 CB 1.381 6 residues pruned to eliminate duplicates Z: 15 6.632 1.593 0.334 0.480 0.714 0.214 CB 1.192 Z: 10 12.375 1.840 0.783 0.472 0.889 0.667 CB 1.456 11 residues pruned to eliminate duplicates Z: 10 5.160 1.610 0.375 0.367 0.778 0.556 CB 1.151 6 1.748 1.335 0.015 0.406 0.600 0.400 CB 1.061 ? Z: 8 6.225 1.549 0.928 0.668 0.857 0.714 CB 0.787 5 residues pruned to eliminate duplicates Z: 8 10.411 1.881 0.682 0.386 0.857 0.429 N 1.637 5 residues pruned to eliminate duplicates Z: 9 11.713 1.726 0.439 0.748 1.000 0.875 CB 1.335 9 residues pruned to eliminate duplicates 7 1.425 1.503 0.632 0.226 0.333 0.333 CB 0.979 ? Z: 11 4.069 1.545 0.424 0.224 0.700 0.400 CB 1.154 Z: 13 5.932 1.770 0.378 0.264 0.833 0.333 CB 1.103 13 residues pruned to eliminate duplicates Z: 11 2.588 1.517 0.040 0.210 0.800 0.400 CB 0.913 Z: 10 4.855 1.999 0.065 0.904 1.000 1.000 CB 0.542 10 residues pruned to eliminate duplicates Z: 7 4.069 1.493 1.076 0.313 0.667 0.333 N 0.989 Z: 11 7.365 1.833 0.094 0.411 0.900 0.400 N 1.416 7 residues pruned to eliminate duplicates Z: 7 4.027 1.465 0.111 0.521 1.000 0.333 CB 0.989 Z: 6 3.606 1.206 0.642 0.534 1.000 0.400 CB 0.788 Z: 7 6.753 1.597 0.708 0.856 0.833 0.833 CB 0.894 7 residues pruned to eliminate duplicates Z: 6 13.035 1.951 0.521 0.842 1.000 0.800 CB 1.464 6 residues pruned to eliminate duplicates Z: 8 6.621 1.822 0.173 0.832 0.857 0.714 CB 1.025 8 residues pruned to eliminate duplicates Z: 6 3.165 1.609 0.386 0.468 0.600 0.600 CB 1.093 Z: 9 3.027 1.526 0.198 0.204 0.750 0.250 CB 1.108 Z: 8 3.781 1.561 0.338 0.357 0.857 0.571 N 0.931 8 residues pruned to eliminate duplicates Z: 8 2.413 1.269 0.332 0.217 0.857 0.286 CB 0.878 Z: 15 17.511 1.891 0.694 0.724 0.786 0.500 CB 1.519 14 residues pruned to eliminate duplicates Z: 7 5.089 1.815 0.326 0.495 0.833 0.667 CB 1.042 Z: 14 9.195 1.715 0.459 0.490 0.923 0.308 CB 1.116 14 residues pruned to eliminate duplicates Z: 10 5.315 1.817 0.341 0.848 0.889 0.556 CB 0.607 10 residues pruned to eliminate duplicates Z: 8 7.306 1.715 0.014 0.683 1.000 0.571 CB 1.342 14 residues pruned to eliminate duplicates Z: 6 7.101 1.573 0.510 0.607 1.000 0.400 CB 1.208 Z: 10 4.363 1.860 -0.170 0.312 1.000 0.556 CB 1.159 6 1.248 1.158 0.368 0.534 0.600 0.400 N 0.568 ? Z: 7 3.509 1.365 0.133 0.528 0.833 0.500 CB 1.081 6 residues pruned to eliminate duplicates Z: 6 4.258 1.634 0.025 0.711 0.800 0.600 CB 1.174 6 residues pruned to eliminate duplicates Z: 6 2.454 1.421 0.368 0.496 0.800 0.400 CB 0.709 Z: 13 7.494 1.849 0.406 0.533 0.750 0.333 CB 1.074 13 residues pruned to eliminate duplicates Z: 9 4.465 1.726 0.317 0.333 0.750 0.250 CB 1.112 6 residues pruned to eliminate duplicates Z: 7 2.880 1.557 -0.102 0.618 0.833 0.667 CB 0.903 Z: 7 4.071 1.564 0.696 0.356 0.667 0.500 CB 1.098 Z: 7 4.569 1.658 0.231 0.404 0.833 0.500 O 1.214 Z: 12 5.094 1.636 -0.018 0.401 0.909 0.545 CB 1.167 Z: 11 4.469 1.770 0.429 0.341 0.600 0.400 CB 1.107 11 residues pruned to eliminate duplicates Z: 10 6.115 1.688 0.259 0.365 0.778 0.556 CB 1.425 10 residues pruned to eliminate duplicates Z: 6 3.044 1.337 0.851 0.499 1.000 0.600 CB 0.551 Z: 8 5.574 1.639 0.549 0.779 0.857 0.857 CB 0.758 14 residues pruned to eliminate duplicates Z: 7 7.202 1.889 0.127 0.599 1.000 0.833 CB 1.258 7 residues pruned to eliminate duplicates Z: 7 2.179 1.361 0.367 0.241 0.833 0.667 CB 0.774 Z: 14 5.912 1.600 0.402 0.451 0.846 0.538 CB 0.909 14 residues pruned to eliminate duplicates Z: 9 6.769 1.623 0.510 0.393 0.875 0.375 CB 1.250 Z: 7 6.502 1.773 0.521 0.535 1.000 0.667 CB 0.951 8 residues pruned to eliminate duplicates Z: 23 8.383 1.992 0.006 0.371 0.773 0.409 CB 1.325 30 residues pruned to eliminate duplicates Z: 6 3.828 1.537 0.163 0.375 1.000 0.200 CB 1.096 Z: 7 5.737 1.779 0.397 0.711 0.833 0.667 CB 0.934 Z: 6 7.159 1.817 0.502 0.603 0.800 0.600 N 1.330 Z: 7 3.745 1.280 0.568 0.436 0.833 0.500 CB 0.976 Z: 7 3.466 1.485 0.341 0.572 1.000 0.667 CB 0.663 Z: 7 2.846 1.285 0.485 0.428 0.667 0.333 CB 0.984 Z: 9 6.576 1.793 0.241 0.836 0.875 0.750 CB 0.894 10 residues pruned to eliminate duplicates 9 1.913 1.565 0.009 0.187 0.500 0.250 CB 1.247 ? Z: 6 3.729 1.230 0.536 0.408 1.000 0.400 CB 0.972 Z: 9 5.753 1.709 0.339 0.627 0.875 0.625 CB 0.901 7 residues pruned to eliminate duplicates Z: 9 8.586 1.902 0.467 0.497 0.750 0.625 CB 1.455 Z: 12 6.971 1.777 0.576 0.382 0.727 0.364 CB 1.170 Z: 6 2.812 1.545 0.241 0.518 1.000 0.800 CB 0.644 6 1.950 1.107 0.331 0.662 0.800 0.200 CB 0.637 ? Z: 14 13.024 1.736 0.527 0.724 0.846 0.538 N 1.315 14 residues pruned to eliminate duplicates Z: 6 3.470 1.488 0.141 0.346 1.000 0.600 O 1.080 Z: 8 2.423 1.422 0.257 0.395 0.714 0.571 CB 0.801 11 residues pruned to eliminate duplicates Z: 6 3.840 1.537 0.308 0.350 0.800 0.600 CB 1.256 Z: 6 2.663 1.184 0.746 0.593 1.000 0.600 CB 0.527 Z: 6 3.444 1.149 0.986 0.727 0.800 0.600 N 0.687 Z: 15 9.457 1.613 0.257 0.642 0.929 0.786 CB 1.177 14 residues pruned to eliminate duplicates Z: 15 17.574 1.953 0.412 0.884 0.929 0.643 CB 1.326 15 residues pruned to eliminate duplicates 7 1.574 1.341 0.408 0.184 0.500 0.333 N 0.994 ? Z: 6 2.678 1.680 0.967 0.690 1.000 0.800 CB 0.305 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.782 2.043 0.152 0.511 0.875 0.500 CB 1.151 10 residues pruned to eliminate duplicates Z: 6 5.899 1.775 0.496 0.373 1.000 0.800 CB 1.138 6 residues pruned to eliminate duplicates Z: 17 11.009 1.920 0.387 0.469 0.875 0.625 CB 1.219 16 residues pruned to eliminate duplicates Z: 6 3.075 1.491 0.510 0.385 0.600 0.600 C 1.151 6 residues pruned to eliminate duplicates Z: 22 9.688 1.955 0.381 0.394 0.857 0.571 CB 1.022 22 residues pruned to eliminate duplicates Z: 17 6.669 1.890 0.260 0.292 0.750 0.312 CB 1.179 17 residues pruned to eliminate duplicates Z: 8 10.274 1.860 0.120 0.803 1.000 0.714 O 1.431 8 residues pruned to eliminate duplicates Z: 7 4.454 1.612 0.376 0.336 0.833 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 10 10.230 1.964 0.067 0.687 1.000 0.778 CB 1.371 10 residues pruned to eliminate duplicates Z: 10 13.189 1.965 0.291 0.679 1.000 0.667 CB 1.470 13 residues pruned to eliminate duplicates Z: 7 6.012 1.669 0.296 0.461 1.000 0.833 CB 1.181 8 residues pruned to eliminate duplicates Z: 6 3.643 1.534 0.217 0.460 0.800 0.400 CB 1.136 6 residues pruned to eliminate duplicates Z: 9 6.083 1.826 0.186 0.517 0.875 0.375 CB 1.116 10 residues pruned to eliminate duplicates Z: 9 4.118 1.487 0.324 0.682 0.750 0.500 O 0.834 9 residues pruned to eliminate duplicates Z: 9 8.795 1.823 0.147 0.566 1.000 0.625 CB 1.394 9 residues pruned to eliminate duplicates 6 0.922 1.489 0.214 0.258 0.400 0.200 CB 0.752 ? Z: 8 9.118 1.856 0.294 0.629 0.857 0.571 CB 1.483 8 residues pruned to eliminate duplicates Z: 9 9.119 1.800 0.517 0.539 0.875 0.500 CB 1.299 9 residues pruned to eliminate duplicates Z: 7 9.513 1.860 0.590 0.703 0.833 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 9.864 1.486 0.813 0.805 1.000 0.429 CB 1.060 6 residues pruned to eliminate duplicates Z: 6 9.129 1.816 0.609 0.820 1.000 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 12 12.122 1.617 0.816 0.676 0.909 0.545 CB 1.163 12 residues pruned to eliminate duplicates Z: 11 9.500 1.782 0.206 0.739 1.000 0.600 CB 1.128 Z: 10 9.969 1.716 0.722 0.682 1.000 0.667 CB 0.952 10 residues pruned to eliminate duplicates Z: 10 6.787 1.824 0.510 0.703 0.778 0.556 CB 0.878 10 residues pruned to eliminate duplicates Z: 13 11.711 1.666 0.724 0.663 0.917 0.333 CB 1.104 13 residues pruned to eliminate duplicates Z: 9 6.489 1.743 0.148 0.815 1.000 0.625 CB 0.872 9 residues pruned to eliminate duplicates Z: 7 5.536 1.967 0.248 0.703 1.000 0.833 CB 0.765 7 residues pruned to eliminate duplicates Z: 11 6.882 1.852 0.405 0.685 0.800 0.700 CB 0.882 11 residues pruned to eliminate duplicates Z: 9 7.180 1.873 0.371 0.773 0.750 0.625 CB 1.036 9 residues pruned to eliminate duplicates Z: 12 4.325 1.776 -0.014 0.553 0.818 0.455 CB 0.864 12 residues pruned to eliminate duplicates Z: 6 2.286 1.846 -0.060 0.584 0.600 0.200 CB 0.907 6 residues pruned to eliminate duplicates Z: 12 5.497 1.675 0.350 0.703 0.909 0.455 CB 0.670 10 residues pruned to eliminate duplicates Z: 6 5.328 1.857 0.911 0.289 0.800 0.400 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 5.909 1.794 0.441 0.394 1.000 0.600 CB 1.144 6 residues pruned to eliminate duplicates Z: 16 7.143 1.786 0.420 0.408 0.867 0.467 CB 0.924 15 residues pruned to eliminate duplicates Z: 6 6.865 1.809 0.382 0.530 1.000 0.400 CB 1.192 10 residues pruned to eliminate duplicates Z: 6 7.468 1.722 0.484 0.452 1.000 0.600 CB 1.374 5 residues pruned to eliminate duplicates 6 1.799 1.531 0.441 0.264 0.400 0.400 N 1.193 ? Z: 15 12.245 1.916 0.170 0.864 0.929 0.929 CB 1.153 15 residues pruned to eliminate duplicates Z: 15 11.845 1.947 0.083 0.800 0.929 0.857 CB 1.243 15 residues pruned to eliminate duplicates Z: 6 5.526 1.867 -0.120 0.775 1.000 1.000 CB 1.180 6 residues pruned to eliminate duplicates Z: 11 7.294 1.938 -0.027 0.628 0.900 0.600 CB 1.205 11 residues pruned to eliminate duplicates Z: 15 12.897 1.974 0.257 0.759 0.857 0.643 CB 1.287 15 residues pruned to eliminate duplicates Z: 15 11.674 1.963 0.194 0.810 0.929 0.857 CB 1.094 15 residues pruned to eliminate duplicates Z: 16 11.897 1.892 0.235 0.740 0.867 0.600 CB 1.224 16 residues pruned to eliminate duplicates Z: 17 10.696 1.969 0.313 0.673 0.812 0.500 CB 1.084 15 residues pruned to eliminate duplicates Z: 12 13.698 1.974 0.783 0.845 0.909 0.727 CB 0.960 14 residues pruned to eliminate duplicates Z: 15 14.488 1.958 0.320 0.889 1.000 0.857 CB 1.078 15 residues pruned to eliminate duplicates Z: 10 11.652 2.085 0.498 0.738 0.778 0.556 CB 1.292 10 residues pruned to eliminate duplicates Z: 20 9.614 1.739 0.643 0.501 0.737 0.474 CB 1.046 12 residues pruned to eliminate duplicates Z: 8 13.401 2.202 0.631 0.816 0.857 0.857 CB 1.251 8 residues pruned to eliminate duplicates Z: 13 16.805 1.844 0.564 0.690 1.000 0.750 CB 1.413 19 residues pruned to eliminate duplicates Z: 6 3.793 1.572 0.993 0.290 0.800 0.600 CB 0.857 6 residues pruned to eliminate duplicates Z: 12 16.601 1.891 0.380 0.811 1.000 0.727 CB 1.464 12 residues pruned to eliminate duplicates Z: 12 7.985 1.842 0.503 0.466 0.727 0.636 CB 1.238 12 residues pruned to eliminate duplicates Z: 13 15.860 1.869 0.424 0.720 1.000 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 14 16.947 1.871 0.476 0.770 1.000 0.769 CB 1.340 14 residues pruned to eliminate duplicates Z: 14 13.319 1.827 0.364 0.699 1.000 0.692 CB 1.237 14 residues pruned to eliminate duplicates Z: 17 12.476 1.740 0.525 0.644 0.938 0.688 CB 1.096 17 residues pruned to eliminate duplicates Z: 12 12.007 1.876 0.208 0.604 1.000 0.455 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 13.698 1.875 0.331 0.635 1.000 0.500 CB 1.395 13 residues pruned to eliminate duplicates Z: 12 4.468 1.740 0.277 0.331 0.636 0.182 CB 1.147 12 residues pruned to eliminate duplicates Z: 9 4.787 1.640 0.428 0.383 0.750 0.250 N 1.091 9 residues pruned to eliminate duplicates Z: 7 5.994 1.538 0.383 0.361 1.000 0.167 O 1.336 6 residues pruned to eliminate duplicates Z: 6 4.825 1.473 0.791 0.507 0.800 0.600 N 1.015 6 residues pruned to eliminate duplicates Z: 12 5.989 1.787 0.207 0.379 0.909 0.273 CB 1.047 12 residues pruned to eliminate duplicates Z: 11 10.633 1.906 0.385 0.811 1.000 0.600 CB 0.971 10 residues pruned to eliminate duplicates Z: 8 9.248 1.874 0.188 0.838 1.000 0.714 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 6.927 1.877 0.167 0.532 0.875 0.500 CB 1.238 9 residues pruned to eliminate duplicates Z: 10 10.522 1.911 0.314 0.852 1.000 0.778 CB 1.033 10 residues pruned to eliminate duplicates Z: 8 5.452 1.788 0.215 0.506 0.714 0.143 CB 1.320 8 residues pruned to eliminate duplicates Z: 13 7.883 1.748 0.072 0.707 0.917 0.833 CB 1.097 13 residues pruned to eliminate duplicates Z: 14 9.946 1.789 0.353 0.634 0.923 0.538 CB 1.089 13 residues pruned to eliminate duplicates Z: 11 12.371 1.887 0.507 0.778 1.000 0.500 CB 1.077 13 residues pruned to eliminate duplicates Z: 11 12.573 1.907 0.619 0.703 1.000 0.400 CB 1.070 11 residues pruned to eliminate duplicates Z: 11 11.965 1.910 0.388 0.774 1.000 0.600 CB 1.120 11 residues pruned to eliminate duplicates Z: 10 7.390 1.859 0.133 0.761 1.000 0.556 CB 0.927 10 residues pruned to eliminate duplicates Z: 9 4.965 1.701 0.477 0.380 0.875 0.375 CB 0.908 9 residues pruned to eliminate duplicates Z: 6 2.664 1.782 0.201 0.457 0.600 0.000 CB 0.969 6 residues pruned to eliminate duplicates Z: 6 2.619 1.533 0.329 0.311 0.800 0.200 CB 0.887 Z: 7 4.684 1.535 0.252 0.352 1.000 0.333 CB 1.168 Z: 8 2.446 1.754 -0.020 0.354 0.571 0.143 CB 1.102 8 residues pruned to eliminate duplicates Z: 9 4.254 1.784 0.007 0.461 0.750 0.375 CB 1.162 9 residues pruned to eliminate duplicates Z: 6 6.865 1.904 0.764 0.537 0.800 0.400 CB 1.103 6 residues pruned to eliminate duplicates Z: 14 13.200 1.740 0.859 0.614 0.846 0.385 CB 1.201 14 residues pruned to eliminate duplicates Z: 17 15.916 1.886 0.558 0.516 0.875 0.438 CB 1.524 17 residues pruned to eliminate duplicates Z: 13 24.110 2.051 0.704 0.691 1.000 0.333 CB 1.672 13 residues pruned to eliminate duplicates Z: 14 14.081 1.981 0.650 0.566 0.692 0.538 CB 1.618 14 residues pruned to eliminate duplicates Z: 14 19.836 2.052 0.711 0.630 0.846 0.308 CB 1.639 29 residues pruned to eliminate duplicates Z: 16 13.699 1.778 0.530 0.743 0.733 0.533 O 1.427 16 residues pruned to eliminate duplicates Z: 16 11.853 1.821 0.524 0.619 0.800 0.400 CB 1.232 16 residues pruned to eliminate duplicates Z: 12 18.030 2.043 0.632 0.760 0.909 0.545 CB 1.424 12 residues pruned to eliminate duplicates Z: 15 14.539 1.944 0.621 0.594 0.929 0.500 CB 1.214 15 residues pruned to eliminate duplicates Z: 15 14.533 1.910 0.666 0.601 0.857 0.357 CB 1.293 21 residues pruned to eliminate duplicates Z: 14 18.067 2.037 0.719 0.664 0.846 0.462 CB 1.453 14 residues pruned to eliminate duplicates Z: 25 15.562 1.942 0.354 0.605 0.833 0.667 CB 1.312 32 residues pruned to eliminate duplicates Z: 16 18.616 2.029 0.313 0.788 0.933 0.733 CB 1.501 16 residues pruned to eliminate duplicates Z: 20 15.833 1.950 0.342 0.727 0.895 0.579 CB 1.264 20 residues pruned to eliminate duplicates Z: 14 17.590 2.009 0.587 0.650 0.923 0.692 CB 1.441 14 residues pruned to eliminate duplicates Z: 17 12.683 1.946 0.381 0.576 0.750 0.625 N 1.463 17 residues pruned to eliminate duplicates Z: 18 19.596 2.047 0.438 0.781 0.941 0.824 CB 1.339 19 residues pruned to eliminate duplicates Z: 17 20.052 1.979 0.337 0.917 0.938 0.688 CB 1.426 16 residues pruned to eliminate duplicates Z: 14 16.304 1.880 0.607 0.733 0.846 0.538 N 1.434 14 residues pruned to eliminate duplicates Z: 15 20.923 2.071 0.438 0.851 0.929 0.786 CB 1.497 15 residues pruned to eliminate duplicates Z: 20 16.953 1.960 0.348 0.705 0.895 0.684 CB 1.366 20 residues pruned to eliminate duplicates Z: 18 17.061 1.995 0.586 0.687 0.882 0.588 CB 1.249 18 residues pruned to eliminate duplicates Z: 16 16.813 2.030 0.458 0.792 0.867 0.667 CB 1.309 16 residues pruned to eliminate duplicates Z: 16 18.270 2.075 0.364 0.798 0.933 0.733 CB 1.375 16 residues pruned to eliminate duplicates Z: 20 14.760 1.951 0.472 0.644 0.842 0.526 CB 1.223 20 residues pruned to eliminate duplicates Z: 18 16.604 2.024 0.484 0.735 0.882 0.706 CB 1.230 18 residues pruned to eliminate duplicates Z: 19 17.361 2.018 0.537 0.690 0.889 0.556 CB 1.247 19 residues pruned to eliminate duplicates Z: 20 15.300 1.966 0.472 0.671 0.842 0.579 CB 1.230 20 residues pruned to eliminate duplicates Z: 11 8.606 2.099 0.262 0.312 1.000 0.500 CB 1.266 11 residues pruned to eliminate duplicates Z: 8 8.770 2.170 0.153 0.409 0.857 0.429 CB 1.701 8 residues pruned to eliminate duplicates Z: 10 7.746 2.103 0.099 0.311 1.000 0.444 CB 1.378 10 residues pruned to eliminate duplicates Z: 13 8.826 2.071 0.081 0.306 1.000 0.333 CB 1.412 13 residues pruned to eliminate duplicates Z: 22 10.491 2.080 0.089 0.350 0.857 0.429 CB 1.387 22 residues pruned to eliminate duplicates Z: 6 3.275 2.035 0.297 0.255 0.600 0.200 CB 1.225 6 residues pruned to eliminate duplicates Z: 21 9.077 2.051 0.163 0.294 0.800 0.450 CB 1.340 21 residues pruned to eliminate duplicates Z: 6 2.122 1.471 0.326 0.416 0.600 0.200 O 0.885 6 residues pruned to eliminate duplicates Z: 23 10.905 2.070 0.134 0.416 0.773 0.455 CB 1.400 23 residues pruned to eliminate duplicates Z: 23 12.063 2.080 0.085 0.382 0.909 0.455 CB 1.421 23 residues pruned to eliminate duplicates Z: 8 5.024 2.096 0.055 0.544 0.857 0.571 CB 0.959 8 residues pruned to eliminate duplicates Z: 13 8.232 2.032 0.127 0.467 0.833 0.500 CB 1.287 13 residues pruned to eliminate duplicates Z: 6 6.300 2.149 0.091 0.561 0.800 0.800 N 1.415 6 residues pruned to eliminate duplicates Z: 11 6.753 1.964 0.273 0.433 0.800 0.400 CB 1.145 11 residues pruned to eliminate duplicates Z: 21 10.143 2.058 0.174 0.378 0.800 0.500 CB 1.336 21 residues pruned to eliminate duplicates Z: 8 8.388 2.064 0.125 0.699 1.000 0.857 CB 1.139 8 residues pruned to eliminate duplicates Z: 9 9.432 1.960 0.292 0.712 1.000 0.750 CB 1.087 9 residues pruned to eliminate duplicates Z: 6 6.301 1.878 0.445 0.429 1.000 0.600 CB 1.117 Z: 14 21.229 2.027 0.800 0.724 0.923 0.692 N 1.428 16 residues pruned to eliminate duplicates Z: 11 24.013 2.184 0.642 0.734 1.000 0.600 CB 1.716 11 residues pruned to eliminate duplicates Z: 15 15.004 2.011 0.714 0.551 0.857 0.429 N 1.291 15 residues pruned to eliminate duplicates Z: 13 16.871 2.077 0.680 0.641 0.917 0.750 N 1.334 13 residues pruned to eliminate duplicates Z: 15 14.306 1.923 0.694 0.554 0.929 0.571 N 1.199 15 residues pruned to eliminate duplicates Z: 12 20.517 2.143 0.803 0.646 0.909 0.636 N 1.537 13 residues pruned to eliminate duplicates Z: 13 23.618 1.916 0.811 0.839 0.917 0.500 CB 1.601 13 residues pruned to eliminate duplicates Z: 12 24.501 1.985 0.851 0.776 1.000 0.636 N 1.575 12 residues pruned to eliminate duplicates Z: 17 21.230 1.951 0.673 0.666 1.000 0.562 CB 1.395 17 residues pruned to eliminate duplicates Z: 15 23.438 2.109 0.691 0.715 0.929 0.714 CB 1.557 15 residues pruned to eliminate duplicates Z: 15 25.898 2.130 0.632 0.774 1.000 0.643 CB 1.563 15 residues pruned to eliminate duplicates Z: 16 16.984 2.015 0.408 0.579 0.933 0.667 N 1.535 16 residues pruned to eliminate duplicates Z: 14 13.726 2.026 0.250 0.552 0.923 0.692 N 1.547 14 residues pruned to eliminate duplicates Z: 15 12.999 1.958 0.401 0.509 0.786 0.643 N 1.597 15 residues pruned to eliminate duplicates Z: 17 15.800 2.060 0.369 0.578 0.812 0.625 CB 1.598 17 residues pruned to eliminate duplicates Z: 19 19.097 2.039 0.418 0.644 0.944 0.611 CB 1.440 19 residues pruned to eliminate duplicates Z: 15 15.662 1.905 0.294 0.702 1.000 0.786 O 1.412 15 residues pruned to eliminate duplicates Z: 18 15.308 1.914 0.549 0.495 0.824 0.471 CB 1.528 18 residues pruned to eliminate duplicates Z: 18 17.247 2.024 0.432 0.521 0.882 0.529 CB 1.602 18 residues pruned to eliminate duplicates Z: 21 10.916 1.793 0.374 0.467 0.800 0.400 CB 1.280 21 residues pruned to eliminate duplicates Z: 19 13.191 1.918 0.331 0.505 0.889 0.500 CB 1.364 14 residues pruned to eliminate duplicates Z: 12 13.614 2.111 0.161 0.820 1.000 0.636 CB 1.268 12 residues pruned to eliminate duplicates Z: 20 17.871 2.037 0.373 0.688 0.947 0.789 CB 1.302 20 residues pruned to eliminate duplicates Z: 20 16.636 2.040 0.330 0.665 0.895 0.789 CB 1.349 20 residues pruned to eliminate duplicates Z: 20 18.096 2.059 0.286 0.718 0.947 0.684 CB 1.358 20 residues pruned to eliminate duplicates Z: 18 16.300 2.092 0.285 0.673 0.941 0.706 CB 1.332 18 residues pruned to eliminate duplicates Z: 20 14.704 2.036 0.244 0.682 0.895 0.684 CB 1.259 20 residues pruned to eliminate duplicates Z: 16 17.048 2.071 0.343 0.743 1.000 0.800 CB 1.274 16 residues pruned to eliminate duplicates Z: 20 17.421 2.006 0.316 0.668 0.947 0.737 CB 1.368 19 residues pruned to eliminate duplicates Z: 19 15.862 2.094 0.210 0.702 0.889 0.722 CB 1.381 19 residues pruned to eliminate duplicates Z: 10 5.100 1.672 0.370 0.420 0.667 0.222 CB 1.210 10 residues pruned to eliminate duplicates Z: 9 6.480 1.787 0.276 0.562 0.750 0.625 N 1.261 9 residues pruned to eliminate duplicates Z: 11 12.159 1.790 0.431 0.686 0.900 0.700 CB 1.406 11 residues pruned to eliminate duplicates Z: 10 16.109 1.941 0.587 0.840 1.000 0.889 CB 1.302 10 residues pruned to eliminate duplicates Z: 11 10.114 1.818 0.461 0.646 1.000 0.500 CB 1.050 11 residues pruned to eliminate duplicates Z: 10 15.555 1.984 0.562 0.824 1.000 0.889 CB 1.264 10 residues pruned to eliminate duplicates Z: 11 11.605 1.802 0.632 0.750 1.000 0.500 CB 0.998 11 residues pruned to eliminate duplicates Z: 10 13.916 1.963 0.450 0.816 1.000 0.889 CB 1.239 10 residues pruned to eliminate duplicates Z: 18 13.192 1.789 0.407 0.557 0.882 0.706 CB 1.363 18 residues pruned to eliminate duplicates Z: 17 14.379 1.820 0.520 0.553 1.000 0.562 CB 1.234 17 residues pruned to eliminate duplicates Z: 20 10.758 1.723 0.365 0.468 0.895 0.632 CB 1.211 20 residues pruned to eliminate duplicates Z: 16 11.038 1.788 0.408 0.585 0.867 0.533 CB 1.204 16 residues pruned to eliminate duplicates Z: 17 12.709 1.941 0.307 0.636 0.875 0.750 CB 1.260 17 residues pruned to eliminate duplicates Z: 13 10.633 1.598 0.601 0.662 0.917 0.500 CB 1.127 13 residues pruned to eliminate duplicates Z: 26 20.605 1.816 0.645 0.573 0.960 0.480 CB 1.339 24 residues pruned to eliminate duplicates Z: 12 19.209 1.995 0.471 0.880 0.909 0.909 CB 1.573 12 residues pruned to eliminate duplicates Z: 11 14.640 2.007 0.573 0.690 0.900 0.700 CB 1.369 11 residues pruned to eliminate duplicates Z: 24 17.325 1.837 0.498 0.531 0.957 0.696 CB 1.331 24 residues pruned to eliminate duplicates Z: 18 16.638 1.912 0.487 0.652 0.941 0.647 CB 1.309 18 residues pruned to eliminate duplicates Z: 19 17.839 1.902 0.534 0.601 0.944 0.778 CB 1.386 19 residues pruned to eliminate duplicates Z: 19 16.771 1.905 0.557 0.615 0.889 0.611 CB 1.345 19 residues pruned to eliminate duplicates Z: 22 10.133 1.728 0.589 0.322 0.762 0.476 CB 1.286 22 residues pruned to eliminate duplicates Z: 26 18.685 1.808 0.524 0.510 0.920 0.640 CB 1.460 26 residues pruned to eliminate duplicates Z: 30 15.220 1.762 0.552 0.456 0.862 0.655 CB 1.253 30 residues pruned to eliminate duplicates Z: 21 18.556 1.847 0.632 0.636 0.900 0.500 CB 1.346 21 residues pruned to eliminate duplicates Z: 11 6.158 1.646 0.493 0.431 0.900 0.200 N 0.946 Z: 12 16.926 1.845 0.466 0.799 1.000 0.818 N 1.452 12 residues pruned to eliminate duplicates Z: 8 5.994 1.448 0.605 0.567 0.857 0.571 N 1.066 8 residues pruned to eliminate duplicates Z: 13 7.897 1.544 0.526 0.559 0.833 0.583 O 1.096 8 residues pruned to eliminate duplicates Z: 13 12.100 1.534 0.640 0.838 0.917 0.667 O 1.131 13 residues pruned to eliminate duplicates Z: 14 12.537 1.859 0.365 0.667 0.923 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 15 13.235 1.854 0.570 0.614 0.857 0.643 CB 1.273 15 residues pruned to eliminate duplicates Z: 18 13.972 1.822 0.453 0.597 0.882 0.647 CB 1.322 18 residues pruned to eliminate duplicates Z: 16 16.779 1.916 0.462 0.689 0.933 0.733 CB 1.393 16 residues pruned to eliminate duplicates Z: 16 15.853 1.905 0.401 0.708 0.933 0.533 CB 1.361 16 residues pruned to eliminate duplicates Z: 11 16.960 1.933 0.407 0.845 1.000 0.800 CB 1.467 11 residues pruned to eliminate duplicates Z: 17 13.607 1.782 0.320 0.727 0.938 0.562 CB 1.257 28 residues pruned to eliminate duplicates Z: 12 15.687 1.913 0.425 0.750 1.000 0.636 N 1.388 12 residues pruned to eliminate duplicates Z: 18 13.063 1.782 0.277 0.587 0.941 0.647 CB 1.360 18 residues pruned to eliminate duplicates Z: 11 13.836 1.968 0.260 0.748 0.900 0.700 CB 1.570 11 residues pruned to eliminate duplicates Z: 10 6.322 1.881 0.163 0.322 0.778 0.556 CB 1.508 18 residues pruned to eliminate duplicates Z: 6 4.312 1.654 0.206 0.419 0.800 0.200 CB 1.315 6 residues pruned to eliminate duplicates Z: 6 3.193 1.405 0.419 0.286 0.800 0.400 O 1.139 Z: 16 15.385 1.902 0.278 0.768 0.933 0.733 CB 1.381 26 residues pruned to eliminate duplicates Z: 14 13.170 1.868 0.172 0.821 0.923 0.692 CB 1.368 14 residues pruned to eliminate duplicates Z: 18 12.675 1.881 0.348 0.548 0.824 0.412 N 1.405 17 residues pruned to eliminate duplicates Z: 12 15.659 1.859 0.219 0.896 1.000 0.727 O 1.492 12 residues pruned to eliminate duplicates Z: 15 13.874 1.926 0.461 0.652 0.929 0.500 CB 1.232 15 residues pruned to eliminate duplicates Z: 15 16.345 1.926 0.347 0.661 1.000 0.500 CB 1.451 15 residues pruned to eliminate duplicates Z: 11 10.259 1.973 0.116 0.716 0.900 0.800 CB 1.347 11 residues pruned to eliminate duplicates Z: 18 17.531 1.866 0.413 0.743 0.941 0.529 CB 1.378 18 residues pruned to eliminate duplicates Z: 10 16.277 1.995 0.381 0.870 1.000 0.778 CB 1.437 10 residues pruned to eliminate duplicates Z: 18 13.881 1.974 0.195 0.689 0.882 0.647 CB 1.360 18 residues pruned to eliminate duplicates Z: 22 14.581 1.731 0.403 0.561 0.952 0.476 CB 1.296 22 residues pruned to eliminate duplicates Z: 21 18.569 1.916 0.400 0.741 0.950 0.650 CB 1.313 21 residues pruned to eliminate duplicates Z: 12 18.045 1.904 0.604 0.910 1.000 0.909 CB 1.263 12 residues pruned to eliminate duplicates Z: 9 10.814 1.938 0.457 0.788 0.750 0.750 CB 1.401 9 residues pruned to eliminate duplicates Z: 14 6.751 1.932 0.188 0.381 0.769 0.385 CB 1.204 14 residues pruned to eliminate duplicates Z: 10 7.056 2.076 0.179 0.453 0.889 0.444 CB 1.135 11 residues pruned to eliminate duplicates Z: 6 3.078 1.829 -0.009 0.239 0.800 0.200 CB 1.285 6 residues pruned to eliminate duplicates Z: 16 7.874 1.889 0.195 0.385 0.800 0.267 CB 1.272 16 residues pruned to eliminate duplicates Z: 12 14.245 1.829 0.456 0.900 1.000 1.000 CB 1.152 12 residues pruned to eliminate duplicates Z: 9 9.722 1.839 0.375 0.858 1.000 0.750 CB 1.002 9 residues pruned to eliminate duplicates Z: 8 10.331 2.028 0.257 0.714 0.857 0.571 CB 1.473 8 residues pruned to eliminate duplicates Z: 8 9.896 2.051 0.171 0.621 0.857 0.714 CB 1.621 9 residues pruned to eliminate duplicates Z: 9 11.177 1.855 0.620 0.885 1.000 0.875 CB 0.950 9 residues pruned to eliminate duplicates Z: 7 5.324 1.689 0.834 0.711 1.000 1.000 CB 0.579 7 residues pruned to eliminate duplicates Z: 9 10.053 1.681 1.086 0.668 0.875 0.625 CB 0.992 8 residues pruned to eliminate duplicates Z: 12 13.859 1.927 0.572 0.782 0.818 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 10 15.042 1.949 0.543 0.890 1.000 1.000 CB 1.200 10 residues pruned to eliminate duplicates Z: 19 11.630 1.895 0.146 0.537 0.889 0.611 CB 1.370 8 residues pruned to eliminate duplicates Z: 11 13.589 1.920 0.286 0.762 1.000 0.500 CB 1.378 11 residues pruned to eliminate duplicates Z: 11 15.615 1.769 0.597 0.847 1.000 0.800 CB 1.297 10 residues pruned to eliminate duplicates Z: 11 12.664 1.749 0.541 0.798 0.900 0.600 CB 1.271 11 residues pruned to eliminate duplicates Z: 12 16.639 1.973 0.442 0.750 1.000 0.545 CB 1.411 14 residues pruned to eliminate duplicates Z: 11 11.965 1.751 0.497 0.868 0.900 0.800 CB 1.172 11 residues pruned to eliminate duplicates Z: 12 13.030 1.971 0.385 0.705 0.909 0.727 CB 1.314 12 residues pruned to eliminate duplicates Z: 13 13.100 1.901 0.512 0.594 0.917 0.750 CB 1.311 13 residues pruned to eliminate duplicates Z: 13 12.719 1.940 0.414 0.557 0.833 0.750 CB 1.519 13 residues pruned to eliminate duplicates Z: 6 7.096 2.007 0.362 0.852 0.600 0.400 CB 1.432 6 residues pruned to eliminate duplicates Z: 19 12.801 1.933 0.542 0.531 0.778 0.611 CB 1.262 19 residues pruned to eliminate duplicates Z: 13 16.230 1.900 0.637 0.695 0.917 0.750 CB 1.376 12 residues pruned to eliminate duplicates Z: 16 20.058 2.048 0.331 0.821 0.933 0.733 CB 1.540 16 residues pruned to eliminate duplicates Z: 16 22.725 2.047 0.503 0.728 1.000 0.733 CB 1.553 16 residues pruned to eliminate duplicates Z: 17 19.814 2.036 0.777 0.727 0.750 0.562 CB 1.487 17 residues pruned to eliminate duplicates Z: 13 21.062 2.181 0.523 0.856 0.917 0.750 CB 1.472 13 residues pruned to eliminate duplicates Z: 24 16.240 2.019 0.462 0.616 0.783 0.565 CB 1.313 15 residues pruned to eliminate duplicates Z: 14 22.818 2.195 0.511 0.824 0.923 0.769 CB 1.562 14 residues pruned to eliminate duplicates Z: 15 19.167 2.131 0.394 0.747 0.929 0.714 CB 1.489 15 residues pruned to eliminate duplicates Z: 19 20.190 2.028 0.622 0.641 0.889 0.611 CB 1.426 19 residues pruned to eliminate duplicates Z: 13 20.570 2.193 0.550 0.858 0.833 0.667 N 1.543 13 residues pruned to eliminate duplicates Z: 17 19.967 2.097 0.578 0.695 0.875 0.750 CB 1.442 17 residues pruned to eliminate duplicates Z: 23 19.167 1.997 0.577 0.586 0.909 0.545 CB 1.314 23 residues pruned to eliminate duplicates Z: 15 21.692 2.090 0.440 0.756 1.000 0.571 CB 1.534 15 residues pruned to eliminate duplicates Z: 21 19.249 2.092 0.601 0.630 0.900 0.500 CB 1.264 21 residues pruned to eliminate duplicates Z: 24 19.013 2.024 0.471 0.611 0.913 0.609 CB 1.313 24 residues pruned to eliminate duplicates Z: 8 4.560 1.469 0.614 0.401 0.714 0.429 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 3.749 1.493 0.928 0.269 0.800 0.600 CB 0.947 Z: 9 14.631 2.106 0.367 0.861 1.000 0.875 CB 1.320 9 residues pruned to eliminate duplicates Z: 11 14.692 2.052 0.452 0.813 1.000 0.800 CB 1.187 11 residues pruned to eliminate duplicates Z: 11 13.708 1.951 0.446 0.810 1.000 0.800 CB 1.173 11 residues pruned to eliminate duplicates Z: 11 16.335 2.090 0.372 0.757 1.000 0.700 CB 1.432 11 residues pruned to eliminate duplicates Z: 9 17.374 2.113 0.523 0.831 1.000 0.625 CB 1.434 9 residues pruned to eliminate duplicates Z: 12 16.717 2.084 0.717 0.747 0.909 0.909 CB 1.243 12 residues pruned to eliminate duplicates Z: 11 15.873 2.031 0.470 0.764 1.000 0.500 CB 1.331 11 residues pruned to eliminate duplicates Z: 11 15.073 2.039 0.463 0.713 1.000 0.300 CB 1.318 9 residues pruned to eliminate duplicates Z: 12 18.345 2.038 0.662 0.777 0.909 0.636 CB 1.407 12 residues pruned to eliminate duplicates Z: 12 22.377 1.903 0.708 0.851 1.000 0.818 N 1.537 12 residues pruned to eliminate duplicates Z: 11 21.633 2.007 0.579 0.845 1.000 0.700 N 1.606 11 residues pruned to eliminate duplicates Z: 11 9.567 1.759 0.762 0.494 0.700 0.300 CB 1.403 8 residues pruned to eliminate duplicates Z: 14 15.436 1.759 0.469 0.808 0.846 0.692 CB 1.496 14 residues pruned to eliminate duplicates Z: 13 20.489 1.919 0.672 0.761 1.000 0.583 CB 1.461 21 residues pruned to eliminate duplicates Z: 11 15.962 1.829 0.561 0.871 0.900 0.400 N 1.434 11 residues pruned to eliminate duplicates Z: 13 19.239 1.902 0.601 0.740 1.000 0.750 N 1.471 13 residues pruned to eliminate duplicates Z: 15 14.317 1.850 0.468 0.673 0.857 0.714 CB 1.401 15 residues pruned to eliminate duplicates Z: 17 14.857 1.744 0.352 0.611 1.000 0.625 CB 1.417 18 residues pruned to eliminate duplicates Z: 11 17.650 1.979 0.622 0.797 0.900 0.500 N 1.489 11 residues pruned to eliminate duplicates Z: 13 18.663 1.895 0.563 0.752 0.917 0.833 N 1.585 13 residues pruned to eliminate duplicates Z: 10 11.197 1.883 0.278 0.748 1.000 0.444 CB 1.243 6 residues pruned to eliminate duplicates Z: 8 10.374 1.987 0.193 0.689 0.857 0.571 CB 1.622 8 residues pruned to eliminate duplicates Z: 8 9.471 1.837 0.658 0.651 0.857 0.429 CB 1.192 8 residues pruned to eliminate duplicates Z: 13 7.222 1.621 0.312 0.405 0.917 0.500 CB 1.183 13 residues pruned to eliminate duplicates Z: 8 13.827 2.040 0.688 0.680 0.857 0.571 CB 1.500 8 residues pruned to eliminate duplicates Z: 11 17.723 1.844 0.752 0.856 1.000 0.900 N 1.279 10 residues pruned to eliminate duplicates Z: 10 13.520 1.756 0.758 0.798 1.000 0.667 N 1.124 10 residues pruned to eliminate duplicates Z: 9 8.972 1.794 0.594 0.606 0.875 0.250 N 1.147 9 residues pruned to eliminate duplicates Z: 9 6.585 1.830 0.226 0.562 0.875 0.375 N 1.116 9 residues pruned to eliminate duplicates Z: 8 3.720 1.825 0.121 0.135 0.714 0.286 CB 1.516 Z: 9 5.661 1.600 0.699 0.434 0.625 0.375 O 1.261 Z: 7 2.713 1.641 0.185 0.495 0.667 0.167 CB 0.859 7 residues pruned to eliminate duplicates Z: 9 6.177 1.747 0.434 0.349 0.750 0.250 N 1.369 17 residues pruned to eliminate duplicates Z: 7 10.743 1.793 0.576 0.549 1.000 0.333 N 1.480 7 residues pruned to eliminate duplicates Z: 8 6.596 1.677 0.391 0.543 0.714 0.286 N 1.435 8 residues pruned to eliminate duplicates Z: 16 6.676 1.774 0.200 0.334 0.800 0.333 CB 1.214 16 residues pruned to eliminate duplicates Z: 8 5.829 1.811 0.570 0.500 0.571 0.429 CB 1.356 8 residues pruned to eliminate duplicates Z: 9 6.811 1.681 0.688 0.400 0.750 0.125 CB 1.257 9 residues pruned to eliminate duplicates Z: 7 7.117 1.856 0.683 0.435 0.667 0.500 CB 1.492 7 residues pruned to eliminate duplicates Z: 10 7.153 1.740 0.353 0.394 0.778 0.444 CB 1.457 8 residues pruned to eliminate duplicates Z: 6 4.401 1.574 0.444 0.443 0.800 0.400 N 1.148 6 residues pruned to eliminate duplicates Z: 10 5.187 1.686 0.372 0.332 0.667 0.444 CB 1.347 10 residues pruned to eliminate duplicates Z: 7 2.286 1.685 0.160 0.233 0.833 0.333 CB 0.782 11 residues pruned to eliminate duplicates Z: 7 5.311 1.452 0.840 0.552 0.833 0.500 CB 0.925 Z: 9 5.862 1.665 0.720 0.534 0.875 0.500 CB 0.800 16 residues pruned to eliminate duplicates Z: 10 6.815 1.779 0.851 0.461 0.778 0.444 CB 0.923 7 residues pruned to eliminate duplicates Z: 7 4.732 1.687 0.546 0.281 1.000 0.167 CB 0.949 Z: 6 5.852 1.445 0.752 0.457 1.000 0.600 O 1.081 6 residues pruned to eliminate duplicates Z: 11 5.096 1.785 0.256 0.373 0.700 0.500 CB 1.176 11 residues pruned to eliminate duplicates Z: 11 6.903 1.792 0.540 0.392 0.800 0.500 CB 1.109 11 residues pruned to eliminate duplicates Z: 11 7.190 1.778 0.433 0.497 0.800 0.700 CB 1.118 18 residues pruned to eliminate duplicates 489 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 10 D: 7 E: 7 F: 6 G: 9 H: 8 I: 6 J: 7 K: 10 L: 9 M: 12 N: 12 O: 12 P: 15 Q: 14 R: 15 S: 13 T: 14 U: 45 V: 15 W: 24 X: 31 Y: 20 Z: 22 Z: 15 Z: 12 Z: 18 Z: 27 Z: 12 Z: 13 Z: 11 Z: 13 Z: 6 CC for partial structure against native data = 19.29 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.520, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.636, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4187 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 928 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 19.116 2.157 0.559 0.820 0.875 0.750 CB 1.741 B: 12 16.745 1.888 0.655 0.713 0.909 0.818 O 1.465 C: 11 22.823 2.064 0.464 0.901 1.000 0.900 O 1.705 10 residues pruned to eliminate duplicates D: 12 15.130 1.926 0.366 0.834 0.909 0.818 O 1.430 12 residues pruned to eliminate duplicates E: 11 24.784 2.025 0.703 0.837 1.000 0.800 N 1.700 13 residues pruned to eliminate duplicates F: 8 7.448 1.960 0.415 0.778 0.714 0.429 CB 1.112 G: 12 17.486 1.916 0.790 0.656 0.909 0.545 CB 1.462 10 residues pruned to eliminate duplicates H: 16 16.800 1.836 0.601 0.855 0.867 0.667 CB 1.257 I: 11 14.318 1.993 0.323 0.775 0.900 0.500 CB 1.497 J: 13 9.146 1.841 0.287 0.459 0.917 0.500 CB 1.268 K: 9 15.076 2.128 0.353 0.797 0.875 0.750 CB 1.631 9 residues pruned to eliminate duplicates L: 6 4.241 2.077 0.167 0.497 0.800 0.400 CB 0.981 M: 12 5.495 1.863 0.079 0.313 0.818 0.364 CB 1.239 N: 11 11.300 1.681 0.804 0.740 0.900 0.700 O 1.056 11 residues pruned to eliminate duplicates O: 12 13.365 2.003 0.295 0.881 0.909 0.818 CB 1.237 P: 18 15.898 1.695 0.573 0.809 0.882 0.706 CB 1.252 Q: 6 4.405 1.980 0.136 0.321 0.800 0.600 CB 1.334 R: 12 9.986 1.951 0.558 0.885 0.818 0.636 CB 0.874 S: 9 7.956 1.915 0.401 0.525 0.875 0.375 CB 1.170 9 residues pruned to eliminate duplicates T: 18 9.580 1.924 0.162 0.451 0.882 0.294 CB 1.238 6 residues pruned to eliminate duplicates U: 9 15.139 1.853 0.533 0.836 1.000 0.750 CB 1.410 V: 10 3.695 1.442 0.182 0.297 0.778 0.333 N 1.166 W: 7 11.287 1.928 0.371 0.851 0.833 0.500 CA 1.548 X: 13 8.184 1.690 0.764 0.387 0.833 0.500 CB 1.072 Y: 6 3.012 1.695 0.645 0.441 0.600 0.400 CB 0.855 Z: 17 15.610 1.810 0.437 0.771 0.938 0.750 CB 1.259 18 residues pruned to eliminate duplicates 6 1.562 1.566 1.030 0.326 0.800 0.400 CB 0.332 ? Z: 7 6.542 1.647 0.164 0.629 1.000 0.333 CB 1.234 Z: 14 16.798 1.706 0.507 0.826 0.923 0.692 O 1.481 7 residues pruned to eliminate duplicates Z: 9 7.858 2.115 -0.113 0.890 1.000 0.875 CB 1.065 Z: 11 17.179 1.806 0.568 0.865 1.000 1.000 CB 1.405 10 residues pruned to eliminate duplicates Z: 6 4.197 1.895 0.123 0.329 0.800 0.600 CB 1.330 6 1.334 1.639 0.047 0.415 0.400 0.400 CB 0.950 ? Z: 7 3.214 1.434 0.123 0.521 1.000 0.667 CB 0.798 Z: 9 16.906 1.818 0.972 0.860 1.000 0.875 N 1.226 9 residues pruned to eliminate duplicates Z: 6 4.621 1.620 0.572 0.837 0.600 0.400 CB 1.011 6 residues pruned to eliminate duplicates Z: 13 20.582 2.070 0.828 0.826 0.917 0.750 CB 1.291 14 residues pruned to eliminate duplicates Z: 8 10.334 2.152 0.406 0.424 0.857 0.286 CB 1.630 Z: 8 10.312 1.824 0.129 0.874 1.000 0.857 CB 1.377 Z: 6 6.779 1.840 0.138 0.583 0.800 0.400 O 1.671 6 residues pruned to eliminate duplicates Z: 10 12.429 2.175 0.172 0.751 1.000 0.667 CB 1.300 10 residues pruned to eliminate duplicates Z: 6 2.477 1.852 0.262 0.830 0.800 0.800 CB 0.445 Z: 16 15.846 1.941 0.850 0.653 0.800 0.467 N 1.235 15 residues pruned to eliminate duplicates Z: 7 4.771 1.899 0.263 0.876 1.000 1.000 CB 0.590 Z: 6 7.679 1.725 0.359 0.539 1.000 0.600 N 1.410 Z: 11 9.991 1.961 0.315 0.846 0.800 0.700 CB 1.137 11 residues pruned to eliminate duplicates Z: 7 6.518 1.772 0.832 0.212 1.000 0.500 CB 1.152 Z: 11 9.453 1.992 0.504 0.592 0.800 0.400 CB 1.142 12 residues pruned to eliminate duplicates Z: 11 10.947 1.837 0.864 0.645 1.000 0.700 CB 0.883 13 residues pruned to eliminate duplicates Z: 9 3.906 2.007 -0.046 0.335 0.875 0.625 CB 0.988 7 residues pruned to eliminate duplicates Z: 8 10.129 1.907 0.371 0.787 1.000 0.857 CB 1.138 8 residues pruned to eliminate duplicates Z: 8 4.137 1.736 0.597 0.877 0.714 0.429 CB 0.574 7 residues pruned to eliminate duplicates Z: 9 6.822 1.928 0.387 0.276 0.875 0.625 N 1.329 Z: 13 15.424 2.027 0.632 0.800 0.917 0.833 CB 1.130 13 residues pruned to eliminate duplicates Z: 12 10.728 1.845 0.263 0.873 1.000 0.818 CB 1.011 Z: 11 13.624 1.856 0.309 0.888 1.000 0.800 CB 1.277 Z: 15 12.497 1.884 0.476 0.734 0.786 0.500 CB 1.239 16 residues pruned to eliminate duplicates Z: 10 13.014 1.929 0.398 0.719 0.889 0.556 CB 1.485 10 residues pruned to eliminate duplicates Z: 15 14.488 2.021 0.303 0.526 0.857 0.357 CB 1.672 8 residues pruned to eliminate duplicates Z: 6 4.573 1.982 0.111 0.415 0.800 0.600 CB 1.269 6 residues pruned to eliminate duplicates Z: 14 4.042 1.587 0.345 0.254 0.615 0.231 CB 1.132 Z: 14 15.705 1.755 0.674 0.843 0.923 0.769 CB 1.197 13 residues pruned to eliminate duplicates Z: 14 18.967 2.018 0.386 0.874 1.000 0.769 CB 1.370 9 residues pruned to eliminate duplicates Z: 7 5.427 2.036 -0.128 0.334 1.000 0.500 CB 1.495 6 residues pruned to eliminate duplicates Z: 14 9.414 1.880 0.485 0.365 0.846 0.462 CB 1.277 Z: 10 9.784 1.981 0.019 0.516 1.000 0.444 N 1.590 9 residues pruned to eliminate duplicates Z: 29 10.310 1.856 0.445 0.341 0.679 0.321 CB 1.274 22 residues pruned to eliminate duplicates Z: 9 7.447 1.872 0.294 0.865 1.000 0.625 CB 0.796 Z: 6 4.262 1.766 -0.254 0.742 1.000 0.800 CB 1.164 Z: 11 12.456 2.121 0.577 0.513 0.800 0.600 N 1.453 11 residues pruned to eliminate duplicates Z: 12 6.815 1.834 0.276 0.392 0.727 0.636 CB 1.352 12 residues pruned to eliminate duplicates Z: 14 16.079 1.999 0.472 0.868 1.000 0.769 CB 1.108 14 residues pruned to eliminate duplicates Z: 9 7.520 1.985 0.446 0.850 0.875 0.625 CB 0.784 9 residues pruned to eliminate duplicates Z: 9 13.197 1.890 0.781 0.851 1.000 0.750 CB 1.026 9 residues pruned to eliminate duplicates Z: 7 8.446 2.113 0.088 0.618 1.000 0.667 CB 1.342 Z: 8 7.027 1.884 0.319 0.820 0.857 0.714 CB 0.944 Z: 10 5.352 1.844 0.523 0.752 0.778 0.556 CB 0.652 6 residues pruned to eliminate duplicates Z: 12 16.693 1.991 0.266 0.906 1.000 1.000 CB 1.421 9 residues pruned to eliminate duplicates Z: 7 5.566 1.857 0.079 0.857 0.833 0.667 CB 1.003 Z: 9 6.886 1.791 0.187 0.538 0.750 0.375 CB 1.471 Z: 25 15.446 1.881 0.635 0.532 0.792 0.458 CB 1.255 24 residues pruned to eliminate duplicates Z: 7 4.643 1.787 0.110 0.436 0.833 0.833 CB 1.225 Z: 7 9.686 1.789 0.319 0.869 1.000 0.833 CB 1.224 7 residues pruned to eliminate duplicates Z: 11 5.306 1.877 0.106 0.292 0.700 0.200 CB 1.459 Z: 11 8.237 1.606 0.482 0.671 0.900 0.800 CB 1.039 10 residues pruned to eliminate duplicates Z: 10 9.379 1.905 0.433 0.884 1.000 1.000 CB 0.828 9 residues pruned to eliminate duplicates Z: 6 4.210 1.745 0.785 0.572 0.600 0.400 CB 0.940 Z: 7 2.425 1.756 0.033 0.389 0.667 0.333 CB 0.921 Z: 9 5.138 1.671 0.449 0.421 0.750 0.375 N 1.086 Z: 8 4.444 1.672 0.540 0.357 0.714 0.429 N 1.066 Z: 14 15.480 1.903 0.591 0.772 0.846 0.615 CB 1.317 7 residues pruned to eliminate duplicates Z: 9 5.639 1.837 0.183 0.419 0.750 0.375 CB 1.330 Z: 8 5.731 1.714 0.491 0.496 0.714 0.429 CB 1.191 8 residues pruned to eliminate duplicates Z: 9 2.898 1.747 -0.079 0.388 1.000 0.500 CB 0.717 Z: 9 9.773 1.993 0.236 0.870 1.000 0.750 CB 1.024 9 residues pruned to eliminate duplicates Z: 18 6.615 1.602 0.325 0.351 0.706 0.294 CB 1.259 18 residues pruned to eliminate duplicates Z: 9 13.949 1.962 0.449 0.864 1.000 1.000 CB 1.272 9 residues pruned to eliminate duplicates Z: 7 5.118 1.838 -0.015 0.456 0.833 0.500 O 1.449 Z: 7 12.224 1.791 0.679 0.760 1.000 0.667 O 1.317 7 residues pruned to eliminate duplicates Z: 7 4.910 1.625 0.916 0.362 0.667 0.333 CB 1.121 Z: 7 7.352 1.678 0.605 0.666 0.667 0.667 CB 1.433 Z: 21 8.111 1.779 0.464 0.437 0.750 0.350 CB 0.992 21 residues pruned to eliminate duplicates Z: 9 9.648 1.855 0.371 0.771 1.000 0.875 CB 1.056 10 residues pruned to eliminate duplicates Z: 10 5.093 1.788 -0.077 0.568 0.889 0.556 CB 1.083 Z: 12 13.743 1.756 0.594 0.857 1.000 0.818 CB 1.091 12 residues pruned to eliminate duplicates Z: 7 4.533 1.749 0.081 0.659 0.833 0.667 CB 1.013 Z: 14 13.222 1.852 0.226 0.861 0.923 0.923 CB 1.285 14 residues pruned to eliminate duplicates Z: 12 17.343 1.813 0.628 0.858 0.909 0.818 CB 1.435 11 residues pruned to eliminate duplicates Z: 8 4.420 1.693 0.071 0.736 0.714 0.429 CB 1.043 6 residues pruned to eliminate duplicates Z: 16 5.606 1.772 0.119 0.313 0.867 0.200 CB 1.035 14 residues pruned to eliminate duplicates Z: 6 2.654 1.424 0.138 0.755 0.800 0.800 CB 0.730 6 residues pruned to eliminate duplicates Z: 7 6.229 1.893 0.167 0.656 0.667 0.500 CB 1.495 7 residues pruned to eliminate duplicates Z: 12 4.021 1.720 0.549 0.708 0.727 0.636 CB 0.518 8 residues pruned to eliminate duplicates Z: 11 18.220 1.775 0.702 0.839 0.900 0.700 O 1.581 11 residues pruned to eliminate duplicates Z: 8 5.741 1.934 0.092 0.574 0.857 0.571 CB 1.116 8 residues pruned to eliminate duplicates Z: 9 8.767 1.603 0.493 0.702 1.000 0.625 N 1.078 9 residues pruned to eliminate duplicates Z: 8 8.342 2.023 0.334 0.822 1.000 0.714 CB 0.884 Z: 9 8.032 1.706 0.460 0.816 1.000 0.750 CB 0.866 9 residues pruned to eliminate duplicates Z: 9 2.043 1.626 0.165 0.257 0.625 0.250 CB 0.805 Z: 7 3.430 1.932 -0.170 0.348 1.000 0.500 CB 1.030 7 residues pruned to eliminate duplicates Z: 11 5.291 1.796 0.228 0.347 0.700 0.400 CB 1.280 10 residues pruned to eliminate duplicates Z: 14 21.767 2.009 0.537 0.880 1.000 0.846 CB 1.417 16 residues pruned to eliminate duplicates Z: 6 3.662 1.859 0.938 0.798 0.800 0.400 CB 0.438 Z: 8 7.246 1.964 0.223 0.538 0.857 0.714 CB 1.281 Z: 7 2.164 1.408 0.384 0.433 0.667 0.333 CB 0.729 Z: 7 3.025 1.642 0.347 0.318 0.500 0.333 CB 1.365 Z: 6 11.104 2.113 0.692 0.801 1.000 0.800 CB 1.067 Z: 6 3.321 1.609 0.351 0.455 0.600 0.600 CB 1.192 Z: 11 4.373 1.855 0.521 0.297 0.700 0.400 CB 0.878 Z: 12 8.702 1.816 0.390 0.806 0.818 0.636 CB 0.973 Z: 8 7.764 1.992 0.020 0.815 1.000 0.857 CB 1.099 7 residues pruned to eliminate duplicates Z: 7 4.301 1.631 0.600 0.456 0.667 0.667 CB 1.055 Z: 8 7.927 1.872 0.080 0.858 1.000 0.857 CB 1.091 Z: 11 6.963 1.606 0.409 0.394 0.900 0.400 CB 1.211 Z: 7 3.943 1.773 0.358 0.677 1.000 0.667 CB 0.568 7 residues pruned to eliminate duplicates Z: 15 15.455 1.929 0.640 0.783 0.857 0.643 CB 1.186 15 residues pruned to eliminate duplicates Z: 7 3.758 1.792 0.421 0.423 0.667 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 10 9.408 2.022 0.155 0.735 0.889 0.778 CB 1.223 11 residues pruned to eliminate duplicates Z: 7 6.480 1.911 0.162 0.761 0.833 0.500 CB 1.133 Z: 20 4.730 1.702 0.302 0.237 0.579 0.421 N 1.148 20 residues pruned to eliminate duplicates Z: 9 4.531 1.645 0.258 0.534 0.625 0.500 CB 1.197 Z: 17 7.337 1.815 0.189 0.460 0.875 0.438 CB 1.012 Z: 16 21.544 1.969 0.514 0.887 1.000 0.867 CB 1.345 15 residues pruned to eliminate duplicates Z: 7 5.837 1.670 0.446 0.366 0.833 0.500 N 1.368 Z: 9 7.879 1.819 0.633 0.799 0.875 0.375 CB 0.825 Z: 9 12.021 2.013 0.433 0.733 1.000 0.875 CB 1.195 9 residues pruned to eliminate duplicates Z: 11 8.260 1.856 0.452 0.420 0.700 0.500 CB 1.505 Z: 12 5.885 1.862 -0.106 0.755 0.818 0.636 CB 1.039 12 residues pruned to eliminate duplicates Z: 10 4.200 1.786 0.141 0.383 0.556 0.333 N 1.400 7 residues pruned to eliminate duplicates Z: 8 18.723 2.035 0.727 0.847 1.000 0.571 CB 1.495 8 residues pruned to eliminate duplicates Z: 8 6.647 1.936 0.451 0.305 0.857 0.286 O 1.296 Z: 7 7.063 1.752 0.136 0.742 1.000 0.500 N 1.166 7 residues pruned to eliminate duplicates Z: 9 3.094 1.638 0.426 0.652 0.750 0.375 CB 0.542 9 residues pruned to eliminate duplicates Z: 6 2.262 1.658 0.933 0.676 0.800 0.800 CB 0.336 Z: 6 4.528 1.689 0.507 0.770 1.000 1.000 CB 0.627 Z: 14 4.489 1.651 0.244 0.304 0.692 0.231 CB 1.089 Z: 14 5.521 1.642 0.426 0.303 0.692 0.308 N 1.177 20 residues pruned to eliminate duplicates Z: 15 17.088 1.901 0.409 0.796 0.929 0.643 N 1.416 15 residues pruned to eliminate duplicates Z: 14 18.099 2.004 0.733 0.759 0.923 0.462 CB 1.244 14 residues pruned to eliminate duplicates Z: 7 4.811 1.985 0.172 0.583 0.833 0.833 CB 0.935 10 residues pruned to eliminate duplicates Z: 17 9.610 1.828 0.301 0.587 0.688 0.562 CB 1.351 9 residues pruned to eliminate duplicates Z: 10 10.253 1.709 0.568 0.671 0.889 0.667 CB 1.225 9 residues pruned to eliminate duplicates Z: 12 5.804 1.582 0.251 0.508 0.818 0.364 CB 1.073 9 residues pruned to eliminate duplicates Z: 7 2.238 1.628 -0.040 0.395 0.667 0.500 CB 0.978 Z: 8 3.952 1.659 0.616 0.375 0.714 0.429 CB 0.891 8 residues pruned to eliminate duplicates Z: 11 4.531 1.800 0.426 0.320 0.600 0.500 CB 1.135 Z: 6 4.002 1.419 0.091 0.496 1.000 0.600 CB 1.160 Z: 8 7.079 1.713 0.262 0.439 1.000 0.571 C 1.319 7 residues pruned to eliminate duplicates Z: 6 6.165 1.982 0.188 0.634 1.000 0.600 CB 1.032 Z: 8 3.681 1.625 0.345 0.412 0.571 0.286 CB 1.222 6 1.318 1.437 0.829 0.100 0.400 0.400 CB 0.934 ? Z: 9 8.782 1.603 0.121 0.811 1.000 0.875 N 1.318 7 residues pruned to eliminate duplicates 7 1.729 1.466 0.355 0.239 0.500 0.167 O 0.961 ? Z: 7 7.537 1.736 0.399 0.667 1.000 0.667 CB 1.085 Z: 8 4.183 1.310 0.597 0.291 0.857 0.571 O 1.116 Z: 11 4.704 1.586 0.450 0.294 0.700 0.500 CB 1.163 9 residues pruned to eliminate duplicates Z: 14 6.549 1.795 0.468 0.831 0.769 0.615 CB 0.673 12 residues pruned to eliminate duplicates Z: 7 2.643 1.541 0.410 0.445 0.833 0.500 CB 0.631 Z: 12 10.002 2.009 0.150 0.424 0.909 0.455 CB 1.553 18 residues pruned to eliminate duplicates Z: 16 14.984 1.788 0.590 0.673 0.933 0.600 CB 1.243 15 residues pruned to eliminate duplicates Z: 8 4.871 1.834 0.259 0.404 0.714 0.286 CB 1.235 7 residues pruned to eliminate duplicates Z: 9 9.034 2.015 0.162 0.468 0.875 0.625 CB 1.610 9 residues pruned to eliminate duplicates Z: 12 7.610 1.770 0.319 0.597 0.818 0.636 CB 1.095 12 residues pruned to eliminate duplicates 6 1.827 1.543 0.569 0.121 0.600 0.400 CB 0.907 ? Z: 10 7.712 1.832 0.236 0.550 0.889 0.556 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 3.338 1.790 0.822 0.380 0.400 0.400 CB 1.300 Z: 15 10.183 1.919 0.107 0.788 0.857 0.714 CB 1.161 15 residues pruned to eliminate duplicates Z: 6 6.316 1.551 1.051 0.565 0.800 0.400 N 1.042 Z: 6 2.300 1.605 0.576 0.364 0.600 0.600 CB 0.784 6 residues pruned to eliminate duplicates Z: 11 8.162 1.632 0.472 0.633 0.800 0.400 N 1.185 11 residues pruned to eliminate duplicates Z: 9 5.772 1.633 1.064 0.356 0.750 0.625 CB 0.943 7 residues pruned to eliminate duplicates Z: 13 11.513 1.830 0.604 0.611 0.750 0.333 CB 1.358 13 residues pruned to eliminate duplicates 6 1.879 1.656 -0.166 0.442 1.000 0.400 CB 0.645 ? Z: 6 3.542 1.663 0.233 0.469 0.800 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 6 2.923 1.298 0.152 0.469 1.000 0.400 O 0.902 Z: 6 4.144 1.636 0.303 0.346 0.800 0.600 CB 1.284 6 residues pruned to eliminate duplicates Z: 6 7.386 1.468 0.801 0.457 1.000 0.600 O 1.306 Z: 7 11.002 1.843 0.874 0.672 0.833 0.667 CB 1.331 7 residues pruned to eliminate duplicates Z: 7 3.247 1.548 0.433 0.288 0.667 0.333 N 1.138 Z: 8 4.022 1.748 0.024 0.499 1.000 0.571 CB 0.850 8 residues pruned to eliminate duplicates Z: 7 4.253 1.473 0.219 0.557 0.833 0.667 N 1.098 Z: 13 5.257 1.660 0.594 0.369 0.667 0.500 N 0.990 Z: 7 5.423 1.656 0.819 0.784 0.500 0.500 CB 1.145 7 residues pruned to eliminate duplicates Z: 8 8.057 1.749 0.583 0.478 0.857 0.714 CB 1.311 Z: 7 6.264 1.257 0.997 0.671 1.000 0.500 N 0.870 Z: 10 4.214 1.859 0.119 0.360 0.778 0.556 CB 1.010 9 residues pruned to eliminate duplicates Z: 6 3.585 1.611 -0.084 0.721 0.800 0.800 N 1.113 Z: 15 3.752 1.514 0.441 0.317 0.714 0.500 N 0.788 Z: 10 2.628 1.687 -0.170 0.523 0.778 0.556 CB 0.786 Z: 6 3.086 1.795 0.388 0.223 0.600 0.200 N 1.278 Z: 7 3.400 1.603 0.013 0.370 0.833 0.667 CB 1.178 6 1.723 1.523 0.039 0.277 0.600 0.400 CB 1.045 ? Z: 9 4.450 2.021 0.172 0.379 0.875 0.625 CB 0.864 9 residues pruned to eliminate duplicates Z: 6 4.787 1.521 0.714 0.296 0.800 0.800 CA 1.290 Z: 11 5.814 1.829 0.469 0.523 0.700 0.500 CB 0.956 10 residues pruned to eliminate duplicates Z: 7 5.191 1.773 0.697 0.225 0.667 0.333 CB 1.456 Z: 7 2.380 1.493 0.417 0.361 0.667 0.167 CB 0.800 Z: 8 10.696 1.878 0.513 0.598 1.000 0.571 CB 1.297 Z: 6 4.527 1.684 0.645 0.614 1.000 1.000 CB 0.656 Z: 6 4.255 1.809 0.035 0.702 0.800 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 7 2.521 1.643 -0.213 0.430 0.667 0.500 N 1.283 Z: 6 5.856 1.444 0.777 0.531 1.000 0.800 N 0.990 Z: 7 4.998 1.579 0.265 0.660 1.000 0.667 CB 0.880 Z: 6 7.404 1.699 0.428 0.631 1.000 0.400 N 1.207 Z: 7 5.700 1.409 0.573 0.485 1.000 0.667 CB 1.066 Z: 7 9.923 1.853 0.286 0.794 1.000 1.000 CB 1.315 16 residues pruned to eliminate duplicates 7 1.529 1.152 0.268 0.536 0.667 0.500 CB 0.619 ? Z: 6 4.440 1.750 0.250 0.440 0.800 0.800 CB 1.207 Z: 6 2.830 1.562 -0.064 0.493 0.800 0.400 CB 1.089 Z: 6 2.406 1.576 0.994 0.264 0.600 0.400 N 0.746 Z: 7 4.034 1.765 0.329 0.400 0.667 0.500 CB 1.170 Z: 6 4.680 1.765 0.297 0.764 1.000 1.000 CB 0.723 6 residues pruned to eliminate duplicates Z: 10 6.555 1.885 0.122 0.776 0.889 0.778 CB 0.912 10 residues pruned to eliminate duplicates Z: 6 2.240 1.275 0.353 0.290 0.800 0.600 N 0.919 Z: 9 2.984 1.434 0.341 0.364 0.875 0.375 CB 0.726 Z: 10 8.868 1.882 0.602 0.455 0.778 0.667 CB 1.320 Z: 7 3.664 1.567 0.618 0.366 0.833 0.500 CB 0.818 Z: 6 3.536 1.483 0.159 0.600 0.800 0.600 CB 1.045 Z: 9 2.854 1.456 0.338 0.186 0.750 0.375 N 1.007 Z: 10 11.832 1.623 0.516 0.721 1.000 0.556 CB 1.313 10 residues pruned to eliminate duplicates Z: 8 4.324 1.636 0.181 0.215 0.857 0.286 N 1.381 Z: 11 5.353 1.464 0.821 0.777 1.000 0.700 CB 0.497 6 residues pruned to eliminate duplicates 6 1.443 1.090 0.787 0.332 0.800 0.400 CB 0.498 ? Z: 8 5.067 1.599 0.075 0.462 0.857 0.714 N 1.351 Z: 6 3.554 1.627 0.160 0.634 0.800 0.800 CB 0.928 6 1.244 1.372 0.267 0.186 0.600 0.400 N 0.778 ? Z: 13 13.673 1.571 0.624 0.729 1.000 0.667 CB 1.258 7 residues pruned to eliminate duplicates Z: 13 14.408 1.934 0.604 0.670 0.833 0.583 CB 1.375 13 residues pruned to eliminate duplicates Z: 13 6.869 1.646 0.035 0.530 0.917 0.500 O 1.233 13 residues pruned to eliminate duplicates Z: 11 5.394 1.746 0.451 0.524 0.900 0.600 CB 0.731 10 residues pruned to eliminate duplicates Z: 8 4.569 1.533 0.408 0.391 0.857 0.429 N 1.048 Z: 12 11.718 1.827 0.291 0.788 1.000 0.818 CB 1.162 12 residues pruned to eliminate duplicates Z: 6 2.158 1.484 0.200 0.410 0.800 0.600 CB 0.745 6 residues pruned to eliminate duplicates Z: 12 11.354 1.769 0.376 0.818 0.909 0.727 CB 1.174 12 residues pruned to eliminate duplicates Z: 10 4.474 1.722 0.354 0.386 0.556 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 11 4.615 1.489 0.226 0.426 0.800 0.500 CB 1.078 6 residues pruned to eliminate duplicates 8 1.603 1.471 0.545 0.200 0.429 0.429 N 0.889 ? Z: 6 4.082 1.460 0.258 0.445 0.800 0.600 CB 1.315 Z: 10 3.212 1.417 0.310 0.286 0.667 0.222 O 1.101 Z: 6 6.863 1.672 0.827 0.470 0.800 0.400 CA 1.295 Z: 6 2.824 1.297 0.967 0.612 0.800 0.800 N 0.556 Z: 12 6.584 1.818 0.300 0.760 0.818 0.636 CB 0.815 9 residues pruned to eliminate duplicates Z: 16 15.572 1.783 0.429 0.815 0.933 0.733 CB 1.286 16 residues pruned to eliminate duplicates Z: 6 2.850 1.384 0.389 0.300 0.800 0.400 CB 1.036 Z: 14 15.300 1.872 0.486 0.839 0.923 0.846 CB 1.234 13 residues pruned to eliminate duplicates Z: 9 9.173 1.915 0.380 0.662 0.875 0.750 CB 1.207 9 residues pruned to eliminate duplicates Z: 13 18.732 1.893 0.703 0.678 1.000 0.750 N 1.423 13 residues pruned to eliminate duplicates Z: 6 5.818 1.729 0.766 0.492 0.800 0.600 CB 1.074 Z: 6 3.194 1.315 -0.193 0.736 1.000 0.600 O 1.089 Z: 6 5.799 1.657 0.275 0.741 0.800 0.200 O 1.237 Z: 6 2.083 1.478 0.523 0.292 0.600 0.600 CB 0.871 Z: 7 4.646 1.317 0.869 0.368 1.000 0.667 CB 0.888 Z: 9 8.339 2.012 0.196 0.873 1.000 0.750 CB 0.892 9 residues pruned to eliminate duplicates Z: 8 3.193 1.421 0.703 0.424 0.571 0.571 N 0.944 Z: 7 6.403 1.871 0.139 0.736 0.667 0.667 CB 1.488 7 residues pruned to eliminate duplicates Z: 19 14.131 1.953 0.616 0.508 0.722 0.556 CB 1.450 19 residues pruned to eliminate duplicates Z: 6 4.339 1.680 0.089 0.620 1.000 0.800 CB 0.947 5 residues pruned to eliminate duplicates Z: 10 6.730 1.495 0.265 0.487 1.000 0.333 CB 1.203 Z: 9 4.395 1.772 0.329 0.220 0.750 0.375 N 1.222 Z: 10 14.330 1.916 0.544 0.878 1.000 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 6 2.237 1.474 0.390 0.311 0.800 0.600 CB 0.753 Z: 22 10.548 1.738 0.290 0.468 0.905 0.524 CB 1.173 39 residues pruned to eliminate duplicates Z: 6 2.872 1.294 0.406 0.383 0.800 0.600 CB 0.999 Z: 14 3.173 1.632 0.223 0.185 0.615 0.385 CB 1.046 8 1.813 1.400 0.132 0.254 0.714 0.429 N 0.802 ? Z: 11 12.743 1.835 0.782 0.750 0.800 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 9 13.827 1.773 0.720 0.818 0.875 0.875 CB 1.390 9 residues pruned to eliminate duplicates Z: 6 2.563 1.582 0.307 0.398 0.600 0.600 CB 1.030 Z: 13 6.467 1.735 0.300 0.336 0.750 0.417 CB 1.319 13 residues pruned to eliminate duplicates Z: 6 3.650 1.643 0.300 0.823 0.800 0.400 CB 0.722 6 residues pruned to eliminate duplicates Z: 8 3.094 1.588 0.619 0.484 0.571 0.429 N 0.809 Z: 7 2.468 1.539 -0.006 0.192 0.833 0.333 O 1.142 Z: 6 6.310 1.438 0.930 0.720 0.800 0.600 CB 1.042 Z: 7 5.050 1.659 0.698 0.384 0.833 0.667 CB 0.994 Z: 8 3.714 1.787 0.330 0.287 0.714 0.286 CB 1.050 7 1.813 1.407 0.246 0.234 0.500 0.333 CB 1.150 ? Z: 12 13.156 1.854 0.640 0.834 0.909 0.636 CB 1.076 12 residues pruned to eliminate duplicates Z: 7 2.254 1.211 0.281 0.248 0.833 0.833 N 0.952 6 1.812 1.970 -0.030 0.411 0.400 0.400 CB 1.165 ? Z: 19 12.527 1.930 0.193 0.650 0.833 0.611 CB 1.338 19 residues pruned to eliminate duplicates Z: 7 6.246 1.612 0.921 0.479 0.833 0.500 CB 1.009 10 1.863 1.359 0.121 0.265 0.556 0.222 CB 0.959 ? Z: 7 2.910 1.195 0.485 0.482 1.000 0.333 N 0.682 Z: 8 4.783 1.670 0.334 0.535 0.857 0.714 CB 0.915 9 residues pruned to eliminate duplicates 6 1.381 0.959 0.343 0.731 0.800 0.200 N 0.487 ? Using tripeptides from previous cycle as seeds Z: 6 6.784 1.708 0.526 0.348 1.000 0.400 N 1.372 4 residues pruned to eliminate duplicates Z: 9 15.993 1.936 0.607 0.833 1.000 0.875 CB 1.363 9 residues pruned to eliminate duplicates Z: 9 14.338 1.898 0.647 0.784 0.875 0.625 CB 1.444 9 residues pruned to eliminate duplicates Z: 10 17.220 1.938 0.708 0.729 0.889 0.778 CB 1.588 9 residues pruned to eliminate duplicates Z: 8 17.890 1.895 0.841 0.852 1.000 1.000 CB 1.434 9 residues pruned to eliminate duplicates Z: 9 16.861 1.910 0.607 0.836 1.000 0.875 CB 1.453 9 residues pruned to eliminate duplicates Z: 11 11.097 1.900 0.618 0.750 0.900 0.700 CB 1.014 11 residues pruned to eliminate duplicates Z: 10 10.478 1.970 0.465 0.754 0.778 0.556 CB 1.241 10 residues pruned to eliminate duplicates Z: 8 12.677 1.914 0.507 0.816 1.000 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 6 4.889 1.615 0.097 0.431 1.000 0.600 O 1.325 5 residues pruned to eliminate duplicates Z: 8 5.772 1.551 0.346 0.630 0.714 0.429 O 1.295 7 residues pruned to eliminate duplicates Z: 7 6.827 1.695 0.363 0.678 0.833 0.667 CB 1.229 8 residues pruned to eliminate duplicates Z: 7 6.923 1.753 0.407 0.670 0.833 0.333 CB 1.176 7 residues pruned to eliminate duplicates Z: 6 4.168 1.472 0.350 0.344 1.000 0.400 O 1.111 Z: 8 6.243 1.375 0.662 0.577 1.000 0.571 CB 0.959 8 residues pruned to eliminate duplicates Z: 12 6.642 1.980 0.227 0.378 0.818 0.545 CB 1.148 Z: 6 2.266 1.353 0.073 0.307 1.000 0.400 CB 0.865 6 residues pruned to eliminate duplicates Z: 9 5.877 1.736 0.385 0.528 0.750 0.375 CB 1.121 8 residues pruned to eliminate duplicates 6 1.975 1.386 0.838 0.117 0.600 0.200 N 0.937 ? Z: 7 3.160 1.446 0.240 0.500 0.833 0.500 N 0.864 Z: 9 8.903 1.727 0.563 0.633 0.875 0.500 CB 1.176 12 residues pruned to eliminate duplicates Z: 7 9.505 1.740 0.771 0.733 0.833 0.833 CB 1.226 7 residues pruned to eliminate duplicates Z: 8 9.316 1.885 0.543 0.576 0.857 0.429 CB 1.313 9 residues pruned to eliminate duplicates Z: 6 9.812 1.904 0.915 0.680 0.800 0.600 CB 1.274 6 residues pruned to eliminate duplicates Z: 7 5.372 1.546 0.840 0.525 0.667 0.667 CB 1.128 4 residues pruned to eliminate duplicates Z: 7 12.458 1.691 0.724 0.817 1.000 0.833 O 1.325 9 residues pruned to eliminate duplicates Z: 9 8.538 1.349 0.637 0.816 0.875 0.500 N 1.187 9 residues pruned to eliminate duplicates Z: 9 6.502 1.780 0.491 0.541 0.750 0.250 CB 1.109 6 residues pruned to eliminate duplicates Z: 10 5.733 1.692 0.239 0.642 0.889 0.667 CB 0.898 10 residues pruned to eliminate duplicates Z: 7 4.164 1.855 0.227 0.306 1.000 0.333 CB 0.926 7 residues pruned to eliminate duplicates Z: 10 7.813 1.925 0.292 0.593 0.889 0.222 CB 1.078 9 residues pruned to eliminate duplicates Z: 7 5.631 1.840 0.522 0.564 0.833 0.333 CB 0.925 7 residues pruned to eliminate duplicates Z: 7 8.329 1.957 0.075 0.812 1.000 0.333 CB 1.232 8 residues pruned to eliminate duplicates Z: 7 9.573 2.024 0.178 0.821 1.000 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 7 8.046 2.013 0.227 0.767 1.000 0.500 CB 1.049 6 residues pruned to eliminate duplicates Z: 7 2.824 1.758 -0.075 0.599 0.833 0.167 CB 0.773 7 residues pruned to eliminate duplicates Z: 13 8.462 1.686 0.417 0.646 0.917 0.417 CB 0.973 13 residues pruned to eliminate duplicates Z: 11 4.916 1.781 -0.024 0.437 0.800 0.300 CB 1.193 8 residues pruned to eliminate duplicates Z: 7 5.202 1.614 0.339 0.356 0.833 0.500 CB 1.377 6 residues pruned to eliminate duplicates Z: 6 2.163 1.292 0.487 0.463 0.800 0.400 CB 0.653 Z: 16 6.027 1.740 0.496 0.260 0.733 0.400 CB 1.073 21 residues pruned to eliminate duplicates Z: 7 4.721 1.777 0.148 0.660 0.833 0.167 CB 0.978 5 residues pruned to eliminate duplicates Z: 14 10.968 1.894 0.334 0.763 0.846 0.462 CB 1.126 14 residues pruned to eliminate duplicates Z: 14 13.387 1.907 0.129 0.854 1.000 0.923 CB 1.274 14 residues pruned to eliminate duplicates Z: 15 14.161 1.843 0.242 0.849 1.000 0.643 CB 1.226 15 residues pruned to eliminate duplicates Z: 13 11.295 1.852 0.448 0.757 0.833 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 13 8.576 1.920 0.343 0.673 0.833 0.500 CB 0.981 13 residues pruned to eliminate duplicates Z: 13 8.184 1.911 0.420 0.593 0.833 0.417 CB 0.956 13 residues pruned to eliminate duplicates Z: 11 15.647 2.047 0.557 0.831 0.900 0.600 CB 1.296 12 residues pruned to eliminate duplicates Z: 15 13.842 1.773 0.427 0.814 0.929 0.571 CB 1.198 15 residues pruned to eliminate duplicates Z: 13 10.826 1.842 0.380 0.706 1.000 0.500 CB 1.019 13 residues pruned to eliminate duplicates Z: 12 14.909 1.934 0.609 0.819 0.909 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 12 11.887 1.902 0.312 0.772 0.909 0.636 CB 1.242 12 residues pruned to eliminate duplicates Z: 14 8.565 1.807 0.557 0.686 0.846 0.615 CB 0.841 14 residues pruned to eliminate duplicates Z: 11 11.811 1.784 0.491 0.628 0.900 0.500 CB 1.384 33 residues pruned to eliminate duplicates Z: 6 4.611 1.752 0.702 0.285 0.800 0.600 CB 1.101 6 residues pruned to eliminate duplicates Z: 12 12.966 1.808 0.483 0.674 0.909 0.636 CB 1.367 11 residues pruned to eliminate duplicates Z: 6 3.102 1.402 0.567 0.325 0.800 0.600 O 0.957 6 residues pruned to eliminate duplicates Z: 12 13.351 1.884 0.554 0.607 1.000 0.636 CB 1.243 12 residues pruned to eliminate duplicates Z: 7 5.293 1.558 0.484 0.407 0.833 0.500 N 1.237 Z: 6 9.091 1.749 0.680 0.458 1.000 0.600 O 1.443 6 residues pruned to eliminate duplicates Z: 9 6.955 1.931 0.335 0.465 0.875 0.625 CB 1.129 9 residues pruned to eliminate duplicates Z: 11 6.769 1.953 0.195 0.389 0.900 0.500 CB 1.146 11 residues pruned to eliminate duplicates Z: 9 6.579 2.123 0.324 0.362 0.750 0.500 CB 1.280 9 residues pruned to eliminate duplicates Z: 12 5.542 1.925 0.116 0.325 0.909 0.364 CB 1.038 12 residues pruned to eliminate duplicates Z: 13 6.585 1.767 0.232 0.490 0.833 0.333 CB 1.058 13 residues pruned to eliminate duplicates Z: 10 6.758 1.727 0.276 0.622 0.889 0.444 CB 1.025 7 residues pruned to eliminate duplicates Z: 13 11.714 1.782 0.406 0.833 1.000 0.833 CB 1.012 12 residues pruned to eliminate duplicates Z: 16 11.770 1.659 0.612 0.866 1.000 0.867 CB 0.832 16 residues pruned to eliminate duplicates Z: 10 11.009 1.864 0.551 0.772 1.000 0.778 CB 0.998 12 residues pruned to eliminate duplicates Z: 11 7.352 1.723 0.354 0.631 0.900 0.600 CB 0.979 11 residues pruned to eliminate duplicates Z: 12 9.200 1.817 0.406 0.712 1.000 0.545 CB 0.896 12 residues pruned to eliminate duplicates Z: 15 11.937 1.788 0.557 0.759 1.000 0.643 CB 0.910 12 residues pruned to eliminate duplicates Z: 12 12.305 1.879 0.484 0.795 1.000 0.727 CB 1.028 12 residues pruned to eliminate duplicates Z: 10 6.449 1.744 0.453 0.610 0.889 0.667 CB 0.860 10 residues pruned to eliminate duplicates Z: 11 5.515 1.456 0.447 0.716 0.900 0.600 CB 0.756 11 residues pruned to eliminate duplicates Z: 9 5.258 1.804 0.455 0.232 0.750 0.000 N 1.291 21 residues pruned to eliminate duplicates Z: 14 13.164 1.737 0.806 0.670 0.846 0.385 CB 1.175 13 residues pruned to eliminate duplicates Z: 12 12.132 1.836 0.514 0.723 0.818 0.545 CB 1.315 12 residues pruned to eliminate duplicates Z: 11 12.484 1.962 0.533 0.532 0.800 0.600 CB 1.590 11 residues pruned to eliminate duplicates Z: 10 10.297 1.955 0.463 0.610 0.778 0.444 N 1.390 10 residues pruned to eliminate duplicates Z: 9 9.999 1.879 0.554 0.668 0.750 0.500 CB 1.383 9 residues pruned to eliminate duplicates Z: 15 15.725 1.942 0.536 0.577 0.857 0.357 CB 1.527 18 residues pruned to eliminate duplicates Z: 14 17.599 1.966 0.663 0.735 0.923 0.385 CB 1.309 14 residues pruned to eliminate duplicates Z: 12 10.984 1.891 0.608 0.724 0.818 0.545 CB 1.088 12 residues pruned to eliminate duplicates Z: 14 17.827 1.965 0.558 0.645 0.923 0.538 CB 1.528 14 residues pruned to eliminate duplicates Z: 14 20.524 1.956 0.856 0.690 0.923 0.385 CB 1.427 14 residues pruned to eliminate duplicates Z: 13 18.171 1.899 0.672 0.784 0.917 0.583 CB 1.403 13 residues pruned to eliminate duplicates Z: 6 2.938 1.503 0.257 0.398 0.800 0.600 O 0.968 6 residues pruned to eliminate duplicates Z: 10 8.351 2.102 0.187 0.311 0.889 0.667 CB 1.548 11 residues pruned to eliminate duplicates Z: 6 4.436 1.751 0.607 0.221 0.800 0.400 O 1.223 Z: 14 16.760 2.041 0.288 0.707 0.923 0.692 CB 1.587 14 residues pruned to eliminate duplicates Z: 24 13.259 1.980 0.208 0.558 0.826 0.609 CB 1.322 24 residues pruned to eliminate duplicates Z: 16 14.499 1.945 0.377 0.677 0.800 0.667 CB 1.484 16 residues pruned to eliminate duplicates Z: 18 16.835 2.016 0.470 0.559 0.882 0.471 CB 1.474 19 residues pruned to eliminate duplicates Z: 14 23.365 2.045 0.631 0.903 1.000 0.769 CB 1.385 15 residues pruned to eliminate duplicates Z: 16 20.175 2.039 0.316 0.891 1.000 0.933 CB 1.395 16 residues pruned to eliminate duplicates Z: 21 16.039 1.956 0.373 0.558 0.900 0.550 CB 1.403 21 residues pruned to eliminate duplicates Z: 22 13.847 2.051 0.072 0.616 0.857 0.524 CB 1.437 22 residues pruned to eliminate duplicates Z: 21 10.704 2.013 0.351 0.461 0.700 0.550 CB 1.309 21 residues pruned to eliminate duplicates Z: 19 11.882 1.999 0.142 0.544 0.778 0.611 CB 1.512 19 residues pruned to eliminate duplicates Z: 15 10.749 2.029 0.383 0.573 0.714 0.571 CB 1.335 15 residues pruned to eliminate duplicates Z: 7 4.399 1.682 0.411 0.791 0.833 0.833 CB 0.703 7 residues pruned to eliminate duplicates Z: 10 16.405 1.968 0.563 0.902 1.000 0.889 CB 1.268 10 residues pruned to eliminate duplicates Z: 15 19.338 1.927 0.617 0.808 0.929 0.571 CB 1.365 15 residues pruned to eliminate duplicates Z: 14 18.823 2.051 0.432 0.875 0.923 0.769 CB 1.401 14 residues pruned to eliminate duplicates Z: 14 14.043 2.035 0.444 0.599 0.846 0.692 N 1.426 12 residues pruned to eliminate duplicates Z: 14 21.812 2.021 0.597 0.739 0.923 0.846 CB 1.640 15 residues pruned to eliminate duplicates Z: 11 24.022 2.230 0.478 0.803 1.000 0.900 N 1.769 12 residues pruned to eliminate duplicates Z: 12 19.000 1.900 0.815 0.685 0.909 0.545 CB 1.542 12 residues pruned to eliminate duplicates Z: 14 20.568 2.037 0.508 0.728 0.923 0.769 N 1.639 13 residues pruned to eliminate duplicates Z: 12 20.541 1.964 0.794 0.663 0.909 0.545 CB 1.662 13 residues pruned to eliminate duplicates Z: 14 19.925 1.949 0.706 0.669 0.923 0.462 CB 1.540 12 residues pruned to eliminate duplicates Z: 14 21.017 1.920 0.703 0.694 0.923 0.462 CB 1.617 14 residues pruned to eliminate duplicates Z: 17 18.493 1.942 0.687 0.636 0.938 0.688 CB 1.324 17 residues pruned to eliminate duplicates Z: 16 23.046 2.044 0.789 0.675 1.000 0.733 CB 1.385 16 residues pruned to eliminate duplicates Z: 13 23.711 1.996 0.847 0.747 0.917 0.750 CB 1.625 13 residues pruned to eliminate duplicates Z: 16 20.598 2.051 0.660 0.674 0.933 0.600 CB 1.425 16 residues pruned to eliminate duplicates Z: 6 4.862 1.577 0.706 0.372 1.000 0.400 CB 0.927 Z: 6 3.806 1.601 0.488 0.389 0.800 0.800 CB 1.005 10 residues pruned to eliminate duplicates 6 1.590 1.547 0.645 0.233 0.400 0.200 N 0.952 ? Z: 7 7.510 1.694 0.918 0.338 1.000 0.333 O 1.126 9 residues pruned to eliminate duplicates Z: 8 5.282 1.348 0.711 0.570 0.857 0.714 O 0.944 8 residues pruned to eliminate duplicates Z: 17 13.434 2.011 0.314 0.573 0.812 0.562 CB 1.458 17 residues pruned to eliminate duplicates Z: 17 18.679 2.059 0.492 0.608 0.812 0.625 CB 1.689 17 residues pruned to eliminate duplicates Z: 11 12.126 2.079 0.495 0.489 0.800 0.700 CB 1.560 11 residues pruned to eliminate duplicates Z: 19 16.379 1.958 0.537 0.590 0.778 0.556 CB 1.514 19 residues pruned to eliminate duplicates Z: 15 15.134 2.038 0.322 0.571 0.929 0.500 N 1.509 15 residues pruned to eliminate duplicates Z: 15 13.735 2.061 0.336 0.603 0.786 0.429 N 1.538 15 residues pruned to eliminate duplicates Z: 13 15.282 2.049 0.427 0.672 0.917 0.833 CB 1.404 13 residues pruned to eliminate duplicates Z: 19 15.644 1.928 0.292 0.672 0.944 0.667 CB 1.337 19 residues pruned to eliminate duplicates Z: 20 17.337 1.907 0.495 0.625 0.842 0.579 CB 1.473 20 residues pruned to eliminate duplicates Z: 19 19.175 1.986 0.402 0.682 0.889 0.722 CB 1.544 19 residues pruned to eliminate duplicates Z: 8 3.907 1.734 0.096 0.537 0.857 0.571 CB 0.874 8 residues pruned to eliminate duplicates Z: 19 17.392 1.980 0.417 0.648 0.833 0.667 N 1.526 19 residues pruned to eliminate duplicates Z: 19 14.779 1.933 0.362 0.646 0.889 0.611 CB 1.299 19 residues pruned to eliminate duplicates Z: 17 9.012 1.707 0.346 0.522 0.875 0.438 N 1.097 17 residues pruned to eliminate duplicates Z: 18 11.446 1.700 0.375 0.555 1.000 0.529 CB 1.125 18 residues pruned to eliminate duplicates Z: 15 6.386 1.627 0.461 0.353 0.714 0.214 N 1.179 15 residues pruned to eliminate duplicates Z: 18 18.218 1.758 0.436 0.846 1.000 0.765 CB 1.301 18 residues pruned to eliminate duplicates Z: 17 12.060 1.732 0.433 0.539 0.875 0.500 CB 1.336 17 residues pruned to eliminate duplicates Z: 14 6.872 1.675 0.430 0.442 0.769 0.231 N 1.098 14 residues pruned to eliminate duplicates Z: 16 11.945 1.824 0.361 0.626 0.933 0.600 CB 1.182 16 residues pruned to eliminate duplicates Z: 14 12.828 1.870 0.411 0.643 0.923 0.769 CB 1.278 14 residues pruned to eliminate duplicates Z: 16 9.824 1.775 0.248 0.588 0.800 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 9 7.983 1.817 0.490 0.592 0.750 0.500 N 1.273 9 residues pruned to eliminate duplicates Z: 16 12.105 1.794 0.325 0.731 0.800 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 10 10.972 1.955 0.441 0.728 0.889 0.778 CB 1.189 10 residues pruned to eliminate duplicates Z: 26 14.783 1.752 0.509 0.550 0.840 0.480 CB 1.268 26 residues pruned to eliminate duplicates Z: 17 19.677 1.752 0.544 0.829 1.000 0.688 CB 1.368 17 residues pruned to eliminate duplicates Z: 19 17.065 1.821 0.451 0.679 0.944 0.500 CB 1.367 19 residues pruned to eliminate duplicates Z: 15 13.908 1.822 0.560 0.547 0.857 0.643 CB 1.458 15 residues pruned to eliminate duplicates Z: 9 4.337 1.876 0.514 0.309 0.500 0.250 CB 1.335 9 residues pruned to eliminate duplicates Z: 8 5.851 1.834 0.613 0.179 1.000 0.286 N 1.101 Z: 27 13.845 1.755 0.465 0.490 0.808 0.538 N 1.321 27 residues pruned to eliminate duplicates Z: 25 9.596 1.747 0.395 0.366 0.792 0.500 N 1.172 33 residues pruned to eliminate duplicates Z: 7 8.497 1.838 0.320 0.445 1.000 0.500 CB 1.512 9 residues pruned to eliminate duplicates Z: 6 7.562 1.693 0.650 0.521 1.000 0.400 CB 1.186 7 residues pruned to eliminate duplicates 6 1.699 1.607 0.302 0.241 0.400 0.400 O 1.226 ? Z: 11 3.777 1.142 0.708 0.360 0.900 0.500 N 0.790 Z: 6 2.713 1.384 0.279 0.448 0.800 0.000 O 0.903 6 residues pruned to eliminate duplicates Z: 17 9.566 1.738 0.450 0.402 0.812 0.375 N 1.295 17 residues pruned to eliminate duplicates Z: 11 4.921 1.479 0.242 0.392 0.900 0.500 O 1.055 15 residues pruned to eliminate duplicates Z: 7 14.808 1.864 0.677 0.857 1.000 1.000 O 1.426 7 residues pruned to eliminate duplicates Z: 12 17.192 1.847 0.416 0.859 1.000 0.818 O 1.459 13 residues pruned to eliminate duplicates Z: 10 15.129 1.686 0.950 0.908 0.889 0.889 N 1.226 10 residues pruned to eliminate duplicates Z: 10 14.402 2.033 0.276 0.749 1.000 0.889 CB 1.482 10 residues pruned to eliminate duplicates Z: 9 12.946 1.963 0.483 0.671 0.875 0.875 CA 1.535 9 residues pruned to eliminate duplicates Z: 10 11.355 1.884 0.469 0.562 0.889 0.778 CB 1.449 10 residues pruned to eliminate duplicates Z: 9 13.102 2.022 0.424 0.658 1.000 1.000 CB 1.389 9 residues pruned to eliminate duplicates Z: 11 15.988 1.908 0.335 0.780 1.000 0.500 CB 1.551 11 residues pruned to eliminate duplicates Z: 9 18.805 2.018 0.643 0.817 0.875 0.625 N 1.740 9 residues pruned to eliminate duplicates Z: 9 17.249 2.001 0.740 0.773 1.000 1.000 CB 1.376 10 residues pruned to eliminate duplicates Z: 9 17.366 1.987 0.354 0.828 1.000 0.875 CB 1.718 9 residues pruned to eliminate duplicates Z: 8 8.972 2.079 0.006 0.441 1.000 0.571 N 1.723 9 residues pruned to eliminate duplicates Z: 7 4.606 1.507 0.042 0.422 1.000 0.667 O 1.299 7 residues pruned to eliminate duplicates Z: 16 6.168 1.860 0.193 0.381 0.733 0.600 CB 1.111 20 residues pruned to eliminate duplicates Z: 17 13.293 1.831 0.392 0.697 0.875 0.438 CB 1.245 12 residues pruned to eliminate duplicates Z: 15 13.515 1.746 0.356 0.785 0.929 0.714 CB 1.279 15 residues pruned to eliminate duplicates Z: 14 6.289 1.887 0.078 0.507 0.615 0.385 CB 1.384 18 residues pruned to eliminate duplicates Z: 11 10.010 1.759 0.135 0.925 1.000 1.000 O 1.113 11 residues pruned to eliminate duplicates Z: 19 11.480 1.761 0.157 0.580 1.000 0.611 CB 1.230 19 residues pruned to eliminate duplicates Z: 23 13.935 1.867 0.242 0.532 0.955 0.591 CB 1.300 23 residues pruned to eliminate duplicates Z: 10 13.805 1.969 0.229 0.804 1.000 0.778 CB 1.458 10 residues pruned to eliminate duplicates Z: 14 13.958 1.820 0.556 0.728 1.000 0.923 CB 1.113 14 residues pruned to eliminate duplicates Z: 9 15.774 2.005 0.351 0.884 1.000 0.875 CB 1.488 9 residues pruned to eliminate duplicates Z: 21 12.160 1.916 0.381 0.550 0.850 0.650 CB 1.152 21 residues pruned to eliminate duplicates Z: 9 12.893 2.008 0.414 0.781 1.000 0.875 CB 1.253 9 residues pruned to eliminate duplicates Z: 11 18.076 1.936 0.625 0.895 1.000 0.900 CB 1.302 11 residues pruned to eliminate duplicates Z: 11 15.462 1.837 0.702 0.772 0.900 0.800 CB 1.366 11 residues pruned to eliminate duplicates Z: 15 13.913 1.798 0.515 0.762 0.929 0.643 CB 1.165 15 residues pruned to eliminate duplicates Z: 9 8.232 2.063 0.161 0.413 0.875 0.500 CB 1.521 9 residues pruned to eliminate duplicates Z: 13 7.213 1.981 0.210 0.426 0.750 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 6 4.709 1.822 0.067 0.552 1.000 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 10 5.874 2.139 0.040 0.399 0.778 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 10 7.444 1.958 0.234 0.327 1.000 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 10 7.584 2.008 0.312 0.366 0.778 0.333 CB 1.425 10 residues pruned to eliminate duplicates Z: 14 6.776 1.858 0.279 0.363 0.846 0.385 CB 1.082 14 residues pruned to eliminate duplicates Z: 9 9.320 2.136 0.246 0.380 1.000 0.500 CB 1.407 10 residues pruned to eliminate duplicates Z: 10 8.766 1.779 0.036 0.822 0.889 0.778 CB 1.348 9 residues pruned to eliminate duplicates Z: 10 7.094 1.835 -0.101 0.693 0.889 0.667 CB 1.351 9 residues pruned to eliminate duplicates Z: 10 11.482 1.898 0.226 0.857 0.889 0.889 CB 1.364 14 residues pruned to eliminate duplicates Z: 7 10.127 1.887 0.399 0.876 1.000 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 11 12.124 1.859 0.821 0.682 0.800 0.500 CB 1.198 8 residues pruned to eliminate duplicates Z: 7 9.766 1.903 0.433 0.866 1.000 0.667 CB 1.070 7 residues pruned to eliminate duplicates Z: 11 12.521 1.954 0.466 0.788 1.000 0.600 CB 1.073 12 residues pruned to eliminate duplicates Z: 10 8.750 1.746 0.696 0.732 0.778 0.556 CB 1.027 10 residues pruned to eliminate duplicates Z: 9 12.459 1.838 0.723 0.887 1.000 0.875 CB 1.003 9 residues pruned to eliminate duplicates Z: 10 7.565 1.715 0.563 0.647 0.667 0.556 N 1.231 10 residues pruned to eliminate duplicates Z: 8 5.261 1.941 -0.053 0.703 0.857 0.429 CB 1.049 8 residues pruned to eliminate duplicates Z: 8 6.522 1.873 0.181 0.767 1.000 0.571 CB 0.880 14 residues pruned to eliminate duplicates Z: 12 15.768 1.952 0.260 0.718 1.000 0.545 CB 1.588 12 residues pruned to eliminate duplicates Z: 12 14.313 1.768 0.533 0.808 1.000 0.545 CB 1.217 12 residues pruned to eliminate duplicates Z: 6 9.913 1.964 0.521 0.810 0.800 0.600 CB 1.416 6 residues pruned to eliminate duplicates Z: 12 6.479 1.663 0.334 0.464 0.818 0.455 N 1.116 12 residues pruned to eliminate duplicates Z: 11 13.097 1.934 0.486 0.689 0.900 0.600 CB 1.347 11 residues pruned to eliminate duplicates Z: 10 13.015 1.920 0.344 0.681 1.000 0.667 CB 1.424 10 residues pruned to eliminate duplicates Z: 12 11.213 1.842 0.139 0.613 1.000 0.545 N 1.447 12 residues pruned to eliminate duplicates Z: 15 10.805 1.806 0.394 0.517 0.857 0.571 CB 1.315 15 residues pruned to eliminate duplicates Z: 15 21.633 1.988 0.555 0.819 0.929 0.786 CB 1.527 14 residues pruned to eliminate duplicates Z: 12 20.536 1.935 0.565 0.845 1.000 0.727 O 1.520 12 residues pruned to eliminate duplicates Z: 13 22.821 2.039 0.764 0.835 0.917 0.750 N 1.498 14 residues pruned to eliminate duplicates Z: 14 19.347 2.082 0.495 0.824 0.923 0.769 CB 1.410 14 residues pruned to eliminate duplicates Z: 19 12.715 1.949 0.449 0.559 0.833 0.667 CB 1.202 19 residues pruned to eliminate duplicates Z: 13 21.505 2.191 0.730 0.799 0.833 0.500 CB 1.513 13 residues pruned to eliminate duplicates Z: 15 19.857 2.061 0.660 0.720 0.929 0.429 CB 1.369 15 residues pruned to eliminate duplicates Z: 14 21.775 2.141 0.645 0.774 0.846 0.538 CB 1.590 14 residues pruned to eliminate duplicates Z: 13 24.978 2.101 0.955 0.786 0.917 0.667 N 1.489 13 residues pruned to eliminate duplicates Z: 14 22.678 2.128 0.814 0.773 0.846 0.538 CB 1.513 14 residues pruned to eliminate duplicates Z: 14 21.087 2.095 0.782 0.764 0.846 0.462 CB 1.465 14 residues pruned to eliminate duplicates Z: 15 20.246 2.016 0.857 0.726 0.857 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 21 19.377 2.010 0.544 0.579 0.850 0.400 CB 1.522 21 residues pruned to eliminate duplicates Z: 18 20.267 2.046 0.682 0.608 0.882 0.471 CB 1.461 18 residues pruned to eliminate duplicates Z: 18 20.053 2.069 0.719 0.604 0.824 0.588 N 1.504 18 residues pruned to eliminate duplicates Z: 21 17.742 2.016 0.585 0.603 0.850 0.500 CB 1.324 21 residues pruned to eliminate duplicates Z: 23 10.793 1.897 0.363 0.559 0.727 0.318 CB 1.156 23 residues pruned to eliminate duplicates Z: 22 19.195 1.968 0.673 0.632 0.905 0.619 CB 1.243 14 residues pruned to eliminate duplicates Z: 8 3.823 1.713 0.232 0.332 0.714 0.143 O 1.151 7 residues pruned to eliminate duplicates Z: 6 5.601 1.512 0.676 0.507 0.800 0.400 CB 1.226 Z: 6 3.258 1.440 0.395 0.499 0.800 0.600 CB 0.907 6 residues pruned to eliminate duplicates Z: 8 4.335 1.927 0.377 0.504 0.714 0.286 CB 0.861 8 residues pruned to eliminate duplicates Z: 10 10.972 2.095 0.295 0.526 0.778 0.333 CB 1.690 20 residues pruned to eliminate duplicates Z: 10 16.707 2.224 0.524 0.881 0.889 0.667 CB 1.339 11 residues pruned to eliminate duplicates Z: 10 14.682 2.212 0.514 0.816 0.889 0.667 CB 1.249 10 residues pruned to eliminate duplicates Z: 9 6.723 1.825 0.379 0.576 0.875 0.500 CB 1.003 9 residues pruned to eliminate duplicates Z: 10 11.228 1.852 0.651 0.587 0.889 0.333 CB 1.267 8 residues pruned to eliminate duplicates Z: 11 15.666 2.133 0.566 0.727 0.900 0.600 CB 1.343 12 residues pruned to eliminate duplicates Z: 12 16.818 2.098 0.445 0.777 0.909 0.636 CB 1.442 12 residues pruned to eliminate duplicates Z: 12 13.049 2.130 0.387 0.683 0.818 0.545 CB 1.376 11 residues pruned to eliminate duplicates Z: 12 11.852 2.047 0.371 0.683 0.818 0.545 CB 1.315 12 residues pruned to eliminate duplicates Z: 9 4.978 1.727 0.005 0.465 0.875 0.625 CB 1.201 Z: 9 10.580 1.796 0.428 0.770 0.875 0.750 N 1.312 8 residues pruned to eliminate duplicates Z: 9 16.821 1.926 0.425 0.757 1.000 0.625 CB 1.724 8 residues pruned to eliminate duplicates Z: 10 25.552 2.033 0.738 0.891 1.000 0.889 N 1.732 21 residues pruned to eliminate duplicates Z: 12 15.729 1.777 0.693 0.876 1.000 0.818 N 1.146 12 residues pruned to eliminate duplicates Z: 10 19.357 2.076 0.559 0.771 1.000 0.667 N 1.568 10 residues pruned to eliminate duplicates Z: 14 13.472 1.926 0.584 0.528 0.769 0.385 CB 1.548 14 residues pruned to eliminate duplicates Z: 11 15.810 2.021 0.391 0.743 1.000 0.800 N 1.431 11 residues pruned to eliminate duplicates Z: 10 16.649 2.100 0.564 0.706 0.889 0.667 N 1.576 10 residues pruned to eliminate duplicates Z: 10 10.105 1.917 0.570 0.466 0.889 0.333 CB 1.304 10 residues pruned to eliminate duplicates Z: 9 19.806 2.180 0.479 0.833 1.000 0.875 CB 1.629 9 residues pruned to eliminate duplicates Z: 6 12.245 2.074 0.391 0.694 1.000 0.600 N 1.589 12 residues pruned to eliminate duplicates Z: 9 15.426 1.935 0.766 0.842 1.000 0.875 CB 1.190 7 residues pruned to eliminate duplicates Z: 9 10.521 1.956 0.712 0.787 1.000 0.625 CB 0.863 9 residues pruned to eliminate duplicates Z: 9 17.242 2.016 1.226 0.771 0.875 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 8 11.933 1.929 0.720 0.713 1.000 1.000 CB 1.120 8 residues pruned to eliminate duplicates Z: 11 16.237 1.790 0.988 0.777 0.900 0.600 CB 1.256 9 residues pruned to eliminate duplicates Z: 9 12.099 1.782 1.008 0.823 0.875 0.625 CB 1.033 9 residues pruned to eliminate duplicates Z: 8 6.238 1.872 0.666 0.425 0.714 0.571 N 1.144 8 residues pruned to eliminate duplicates Z: 13 10.694 1.621 0.573 0.466 1.000 0.500 CB 1.253 Z: 12 7.324 1.695 0.383 0.456 0.818 0.182 CB 1.204 12 residues pruned to eliminate duplicates Z: 9 5.359 1.760 0.323 0.412 0.750 0.375 CB 1.190 9 residues pruned to eliminate duplicates Z: 8 5.277 1.716 0.789 0.370 0.571 0.429 CB 1.307 8 residues pruned to eliminate duplicates 7 1.879 1.276 0.886 0.257 0.667 0.333 CB 0.631 ? Z: 9 3.764 1.665 0.432 0.444 0.500 0.125 CB 1.183 9 residues pruned to eliminate duplicates Z: 8 5.706 1.765 0.592 0.481 0.571 0.143 CB 1.368 8 residues pruned to eliminate duplicates Z: 8 4.958 1.648 0.469 0.321 0.714 0.429 CB 1.320 6 residues pruned to eliminate duplicates Z: 6 2.964 1.365 0.164 0.436 0.800 0.600 CB 1.114 475 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 6 E: 10 F: 16 G: 6 H: 10 I: 18 J: 8 K: 9 L: 7 M: 12 N: 11 O: 11 P: 12 Q: 14 R: 12 S: 17 T: 30 U: 21 V: 15 W: 20 X: 18 Y: 16 Z: 23 Z: 13 Z: 12 Z: 19 Z: 23 Z: 12 Z: 13 Z: 11 Z: 12 Z: 17 CC for partial structure against native data = 17.11 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.486, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.627, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.627, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4206 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 932 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 21.221 1.990 0.621 0.800 0.909 0.818 O 1.678 B: 11 24.387 2.067 0.456 0.906 1.000 1.000 N 1.822 C: 12 22.109 2.042 0.538 0.816 0.909 0.545 CB 1.773 11 residues pruned to eliminate duplicates D: 13 21.054 1.978 0.585 0.750 0.917 0.583 O 1.692 12 residues pruned to eliminate duplicates E: 12 20.497 2.040 0.552 0.824 0.909 0.727 CB 1.622 12 residues pruned to eliminate duplicates F: 12 11.811 1.827 0.736 0.641 0.818 0.545 CB 1.203 G: 13 19.619 1.951 0.539 0.786 0.917 0.750 O 1.600 13 residues pruned to eliminate duplicates H: 11 23.963 2.001 0.642 0.841 1.000 0.700 O 1.721 12 residues pruned to eliminate duplicates I: 18 13.533 1.830 0.435 0.766 0.882 0.765 CB 1.119 J: 15 15.518 1.779 0.403 0.873 1.000 0.929 CB 1.211 K: 6 2.895 2.076 -0.120 0.465 0.800 0.800 CB 0.918 6 1.643 1.646 -0.030 0.296 0.600 0.400 CB 0.963 ? L: 11 20.927 1.931 0.889 0.710 1.000 0.500 O 1.499 11 residues pruned to eliminate duplicates M: 9 5.794 1.763 0.503 0.406 0.625 0.500 CB 1.365 N: 12 9.904 2.028 0.239 0.482 0.818 0.636 CB 1.479 O: 18 12.085 1.694 0.472 0.751 0.941 0.588 CB 0.998 17 residues pruned to eliminate duplicates P: 12 14.285 1.923 0.546 0.716 0.909 0.364 CB 1.311 Q: 11 14.848 1.881 0.723 0.778 0.900 0.600 CB 1.260 R: 6 8.342 1.758 0.323 0.731 1.000 0.800 CB 1.303 S: 7 9.002 1.916 0.307 0.689 0.833 0.500 N 1.481 9 residues pruned to eliminate duplicates T: 14 17.205 1.931 0.441 0.878 1.000 0.538 CB 1.245 14 residues pruned to eliminate duplicates U: 10 12.867 2.058 0.191 0.843 0.778 0.778 CB 1.675 V: 7 7.679 1.751 0.781 0.529 0.833 0.500 CB 1.172 W: 14 13.392 1.886 0.132 0.864 1.000 0.923 CB 1.276 X: 9 12.991 1.816 0.641 0.923 1.000 0.875 CB 1.083 Y: 12 16.826 1.777 0.604 0.812 1.000 0.727 CB 1.356 Z: 15 7.233 1.871 0.448 0.326 0.857 0.286 CB 1.008 Z: 13 10.448 1.991 0.315 0.687 0.917 0.500 CB 1.059 Z: 12 7.900 1.665 0.133 0.657 0.818 0.636 N 1.334 Z: 12 10.138 1.886 0.678 0.774 0.818 0.455 CB 0.927 19 residues pruned to eliminate duplicates Z: 7 7.309 2.081 0.434 0.706 1.000 1.000 CB 0.829 Z: 8 4.692 1.934 0.167 0.490 0.714 0.571 CB 1.111 Z: 17 12.539 1.715 0.651 0.377 1.000 0.312 CB 1.263 Z: 18 16.694 1.744 0.670 0.744 0.882 0.471 CB 1.267 19 residues pruned to eliminate duplicates Z: 13 15.299 1.884 0.366 0.858 0.917 0.833 CB 1.378 11 residues pruned to eliminate duplicates Z: 13 9.865 1.972 0.742 0.792 0.917 0.583 CB 0.700 Z: 11 16.030 1.823 0.689 0.620 1.000 0.500 CB 1.470 11 residues pruned to eliminate duplicates Z: 14 21.086 2.029 0.505 0.741 1.000 0.538 CB 1.543 Z: 11 10.451 1.740 0.190 0.868 1.000 0.700 CB 1.167 Z: 6 2.322 1.450 0.540 0.365 0.800 0.600 N 0.671 Z: 10 13.667 1.894 0.636 0.776 0.889 0.667 CB 1.296 Z: 12 4.443 1.934 -0.090 0.611 0.727 0.636 CB 0.942 Z: 9 6.746 1.830 0.378 0.543 0.875 0.625 CB 1.037 Z: 11 23.010 2.088 0.623 0.851 1.000 0.900 CB 1.589 12 residues pruned to eliminate duplicates Z: 7 16.545 2.108 1.086 0.715 0.833 0.833 CB 1.518 Z: 13 20.924 1.901 0.476 0.810 1.000 0.833 O 1.643 13 residues pruned to eliminate duplicates Z: 12 10.607 1.974 0.301 0.651 0.818 0.636 CB 1.323 Z: 10 8.492 1.817 -0.055 0.911 1.000 1.000 O 1.168 10 residues pruned to eliminate duplicates Z: 8 6.517 2.172 0.164 0.391 0.714 0.571 CB 1.530 Z: 7 6.447 1.930 -0.092 0.754 1.000 0.833 CB 1.198 Z: 16 10.420 1.776 0.287 0.615 0.800 0.600 CB 1.320 12 residues pruned to eliminate duplicates Z: 11 9.541 2.047 0.146 0.488 0.900 0.500 CB 1.446 11 residues pruned to eliminate duplicates Z: 12 9.824 1.843 0.701 0.721 0.818 0.455 CB 0.946 Z: 18 13.840 1.825 0.709 0.611 0.765 0.588 CB 1.267 14 residues pruned to eliminate duplicates Z: 13 8.460 2.056 0.061 0.441 0.833 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 7 4.629 1.845 0.216 0.456 0.833 0.333 N 1.057 4 residues pruned to eliminate duplicates Z: 9 8.726 1.902 0.188 0.588 0.875 0.750 CB 1.435 9 residues pruned to eliminate duplicates Z: 6 5.539 1.998 -0.177 0.771 1.000 0.800 CB 1.185 6 residues pruned to eliminate duplicates Z: 15 18.781 1.808 0.679 0.607 1.000 0.714 CB 1.493 15 residues pruned to eliminate duplicates Z: 14 11.389 1.829 0.260 0.784 0.846 0.769 N 1.261 Z: 14 15.939 1.976 0.371 0.873 1.000 0.923 CB 1.188 15 residues pruned to eliminate duplicates Z: 8 11.187 2.061 0.486 0.823 1.000 0.714 CB 1.043 7 residues pruned to eliminate duplicates Z: 12 18.273 1.987 0.352 0.883 0.909 0.909 CB 1.632 12 residues pruned to eliminate duplicates 7 1.315 1.370 0.846 0.238 0.667 0.667 N 0.432 ? Z: 13 8.516 1.938 0.221 0.414 0.917 0.417 CB 1.240 12 residues pruned to eliminate duplicates Z: 11 7.812 1.843 0.173 0.466 0.800 0.400 CB 1.478 Z: 6 8.207 2.017 -0.047 0.770 1.000 0.400 CB 1.503 Z: 14 10.902 1.867 0.349 0.489 0.846 0.462 CB 1.434 12 residues pruned to eliminate duplicates Z: 13 6.199 1.833 0.277 0.303 0.667 0.333 CB 1.427 12 residues pruned to eliminate duplicates Z: 12 11.089 1.818 0.618 0.851 0.636 0.545 CB 1.323 12 residues pruned to eliminate duplicates Z: 8 5.596 1.981 0.338 0.808 1.000 0.714 CB 0.610 8 residues pruned to eliminate duplicates Z: 6 6.628 1.786 0.370 0.556 0.800 0.600 N 1.434 6 residues pruned to eliminate duplicates Z: 7 5.769 1.892 0.220 0.464 0.833 0.500 CB 1.270 Z: 13 18.942 2.039 0.436 0.769 0.917 0.500 CB 1.606 13 residues pruned to eliminate duplicates Z: 12 8.232 1.758 0.555 0.919 1.000 0.909 CB 0.640 Z: 6 3.220 1.557 0.833 0.490 0.600 0.400 CB 0.849 6 residues pruned to eliminate duplicates Z: 7 3.632 1.521 0.472 0.106 0.833 0.500 CA 1.311 Z: 8 8.895 1.864 0.391 0.814 1.000 0.857 CB 0.987 7 residues pruned to eliminate duplicates Z: 10 5.539 1.651 0.475 0.362 0.778 0.222 CB 1.131 Z: 9 7.087 1.926 0.315 0.396 0.875 0.625 CB 1.262 9 residues pruned to eliminate duplicates Z: 12 21.561 2.006 0.503 0.904 0.909 0.636 N 1.689 11 residues pruned to eliminate duplicates Z: 6 6.584 1.746 0.692 0.716 0.800 0.600 CB 1.025 6 residues pruned to eliminate duplicates Z: 10 10.064 1.800 0.196 0.741 0.889 0.889 N 1.412 10 residues pruned to eliminate duplicates Z: 11 8.208 1.952 0.285 0.394 0.900 0.700 CB 1.287 9 residues pruned to eliminate duplicates Z: 6 2.787 1.501 0.730 0.708 0.800 0.800 CB 0.497 Z: 7 2.482 1.633 0.227 0.376 0.833 0.500 CB 0.693 Z: 7 2.718 1.558 0.587 0.441 0.833 0.833 CB 0.572 7 residues pruned to eliminate duplicates Z: 6 2.583 1.454 0.354 0.648 0.800 0.600 N 0.639 Z: 11 8.055 1.935 0.424 0.740 0.900 0.900 CB 0.828 Z: 12 4.842 2.017 0.059 0.323 0.636 0.455 CB 1.306 6 residues pruned to eliminate duplicates Z: 9 9.787 1.794 0.647 0.561 0.875 0.750 CB 1.261 Z: 13 11.057 1.949 0.233 0.441 1.000 0.500 CB 1.411 12 residues pruned to eliminate duplicates Z: 10 5.982 1.620 0.352 0.852 0.889 0.778 CB 0.757 10 residues pruned to eliminate duplicates Z: 9 5.029 1.926 0.158 0.391 0.750 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 2.841 1.831 0.681 0.401 0.500 0.500 CB 0.836 Z: 11 8.268 1.710 0.511 0.592 0.800 0.700 O 1.159 11 residues pruned to eliminate duplicates Z: 8 7.277 1.858 0.118 0.727 1.000 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 16 15.125 1.993 0.284 0.788 0.867 0.733 CB 1.367 11 residues pruned to eliminate duplicates Z: 16 21.679 1.919 0.541 0.897 1.000 0.933 CB 1.356 17 residues pruned to eliminate duplicates Z: 6 4.609 1.863 0.310 0.413 0.600 0.600 CB 1.542 Z: 10 4.746 1.464 0.749 0.357 0.778 0.222 CB 0.926 Z: 14 13.054 1.757 0.583 0.742 0.846 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 9 5.124 1.731 0.178 0.576 0.750 0.750 CB 1.101 Z: 12 13.665 2.067 0.490 0.502 0.818 0.636 N 1.632 13 residues pruned to eliminate duplicates Z: 15 6.563 1.746 0.441 0.373 0.714 0.429 CB 1.118 15 residues pruned to eliminate duplicates Z: 14 15.017 1.743 0.486 0.763 0.923 0.615 O 1.378 12 residues pruned to eliminate duplicates Z: 11 8.826 1.785 0.430 0.670 0.800 0.600 CB 1.168 11 residues pruned to eliminate duplicates Z: 15 13.696 1.876 0.256 0.883 0.929 0.714 CB 1.210 15 residues pruned to eliminate duplicates Z: 16 6.091 1.555 0.338 0.348 0.867 0.400 CB 1.028 11 residues pruned to eliminate duplicates Z: 11 13.502 2.053 0.213 0.815 0.900 0.900 CB 1.448 14 residues pruned to eliminate duplicates Z: 8 5.460 1.917 0.349 0.281 0.857 0.286 CB 1.193 Z: 6 3.839 1.408 0.643 0.496 0.800 0.600 CB 0.931 Z: 11 19.720 1.955 0.848 0.852 1.000 0.600 CB 1.276 11 residues pruned to eliminate duplicates Z: 13 13.853 1.791 0.667 0.657 0.833 0.500 O 1.389 13 residues pruned to eliminate duplicates Z: 10 5.922 1.728 0.130 0.710 1.000 0.556 CB 0.835 10 residues pruned to eliminate duplicates Z: 9 4.920 1.763 0.364 0.362 0.750 0.375 CB 1.119 Z: 13 17.079 1.997 0.469 0.697 0.917 0.500 CB 1.531 13 residues pruned to eliminate duplicates Z: 13 15.342 1.935 0.444 0.625 0.917 0.667 CB 1.536 13 residues pruned to eliminate duplicates Z: 8 4.885 1.727 -0.012 0.366 1.000 0.429 N 1.250 8 residues pruned to eliminate duplicates Z: 8 7.516 1.833 0.352 0.624 1.000 0.714 CB 1.021 Z: 7 9.158 2.055 0.342 0.566 0.833 0.500 CB 1.527 8 residues pruned to eliminate duplicates Z: 13 3.053 1.664 0.278 0.282 0.750 0.333 CB 0.707 Z: 13 8.560 1.804 0.425 0.722 0.750 0.417 CB 1.048 13 residues pruned to eliminate duplicates Z: 12 7.096 1.931 0.550 0.324 0.818 0.545 CB 1.060 12 residues pruned to eliminate duplicates Z: 9 9.251 1.902 0.118 0.738 0.875 0.625 CB 1.420 9 residues pruned to eliminate duplicates Z: 15 12.790 1.814 0.354 0.801 0.786 0.714 CB 1.361 12 residues pruned to eliminate duplicates Z: 14 11.949 1.780 0.418 0.880 1.000 0.846 CB 0.952 Z: 9 3.027 1.521 0.375 0.294 0.625 0.500 CB 1.031 Z: 11 9.186 1.897 0.417 0.319 0.800 0.600 CB 1.648 Z: 10 3.786 1.777 0.256 0.466 0.667 0.556 CB 0.878 10 residues pruned to eliminate duplicates Z: 8 8.834 1.829 0.041 0.781 1.000 0.714 O 1.370 8 residues pruned to eliminate duplicates Z: 7 7.859 1.822 0.798 0.792 1.000 0.667 CB 0.758 7 residues pruned to eliminate duplicates Z: 14 5.884 1.703 0.269 0.448 0.769 0.462 CB 1.035 7 residues pruned to eliminate duplicates Z: 10 9.759 2.097 0.572 0.588 0.778 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 11 9.014 1.925 0.270 0.627 1.000 0.600 CB 1.034 Z: 9 4.870 1.491 0.495 0.356 0.750 0.375 CB 1.202 6 1.603 1.469 -0.086 0.400 0.800 0.600 CB 0.741 ? Z: 13 13.872 1.812 0.811 0.639 0.833 0.250 CB 1.285 13 residues pruned to eliminate duplicates Z: 8 4.019 1.631 0.251 0.691 1.000 0.571 CB 0.625 8 residues pruned to eliminate duplicates Z: 8 8.937 1.741 0.955 0.762 0.857 0.714 CB 0.917 Z: 6 2.354 1.514 0.766 0.290 0.800 0.400 CB 0.623 Z: 11 9.303 1.765 0.458 0.873 0.900 0.900 CB 0.925 11 residues pruned to eliminate duplicates Z: 9 3.480 1.551 0.200 0.393 0.750 0.500 N 0.987 Z: 14 11.455 1.801 0.302 0.701 0.846 0.538 CB 1.333 14 residues pruned to eliminate duplicates Z: 7 5.317 1.605 0.609 0.644 0.833 0.667 CB 0.882 6 residues pruned to eliminate duplicates Z: 14 13.322 1.922 0.143 0.845 1.000 0.615 CB 1.250 14 residues pruned to eliminate duplicates Z: 7 3.864 1.526 0.956 0.401 0.667 0.500 CB 0.880 Z: 7 3.024 1.587 0.057 0.436 0.833 0.500 CB 0.944 Z: 6 6.196 1.832 0.260 0.674 0.800 0.800 CB 1.279 Z: 17 16.495 1.854 0.532 0.624 0.938 0.688 CB 1.378 16 residues pruned to eliminate duplicates Z: 14 18.028 2.036 0.520 0.667 0.923 0.462 CB 1.500 14 residues pruned to eliminate duplicates Z: 6 2.986 1.689 0.328 0.615 0.600 0.400 CB 0.891 6 residues pruned to eliminate duplicates Z: 7 7.002 1.951 0.140 0.674 0.833 0.667 CB 1.313 7 residues pruned to eliminate duplicates Z: 6 14.839 1.796 1.177 0.807 1.000 0.800 CB 1.299 6 residues pruned to eliminate duplicates 6 1.385 1.701 -0.062 0.539 0.800 0.400 CB 0.467 ? Z: 10 5.301 1.805 0.359 0.279 0.667 0.556 CB 1.387 10 residues pruned to eliminate duplicates Z: 7 5.107 1.674 0.388 0.485 0.667 0.667 N 1.367 Z: 10 12.959 1.782 0.740 0.791 0.889 0.556 N 1.214 10 residues pruned to eliminate duplicates Z: 7 2.685 1.442 0.637 0.083 0.667 0.167 N 1.194 Z: 14 8.662 1.681 0.603 0.472 0.692 0.615 CB 1.325 14 residues pruned to eliminate duplicates Z: 7 6.456 1.903 0.782 0.848 0.667 0.333 CB 0.865 14 residues pruned to eliminate duplicates Z: 11 5.086 1.627 0.769 0.284 0.600 0.200 CB 1.189 9 residues pruned to eliminate duplicates Z: 7 10.314 1.989 0.512 0.868 1.000 0.833 CB 1.023 Z: 11 5.051 1.925 0.205 0.816 0.800 0.500 CB 0.654 9 residues pruned to eliminate duplicates Z: 12 15.171 1.935 0.345 0.643 1.000 0.727 CB 1.538 12 residues pruned to eliminate duplicates Z: 14 14.988 1.924 0.778 0.789 0.846 0.538 CB 1.115 14 residues pruned to eliminate duplicates Z: 8 6.225 1.721 0.413 0.696 1.000 0.571 O 0.809 Z: 6 6.251 1.712 -0.062 0.684 1.000 0.600 CB 1.470 6 residues pruned to eliminate duplicates Z: 8 4.581 1.664 0.178 0.660 0.714 0.286 O 1.065 Z: 10 5.536 1.627 0.290 0.755 0.778 0.333 CB 0.901 Z: 11 5.400 1.615 0.424 0.771 0.700 0.400 CB 0.834 11 residues pruned to eliminate duplicates Z: 6 3.346 1.386 0.505 0.290 0.800 0.400 O 1.134 Z: 9 7.874 1.814 0.642 0.568 1.000 0.500 CB 0.875 9 residues pruned to eliminate duplicates Z: 10 16.301 1.971 0.418 0.809 1.000 0.889 CB 1.486 10 residues pruned to eliminate duplicates Z: 6 4.920 1.710 0.368 0.366 0.800 0.400 C 1.357 Z: 16 14.834 1.839 0.281 0.836 0.933 0.667 CB 1.304 16 residues pruned to eliminate duplicates Z: 6 4.525 2.141 -0.119 0.451 1.000 0.800 CB 1.129 Z: 7 2.379 1.631 0.383 0.405 0.667 0.333 CB 0.713 Z: 9 3.431 1.887 0.060 0.690 0.875 0.500 CB 0.582 Z: 6 4.852 1.800 0.549 0.423 0.800 0.400 N 1.054 Z: 10 8.941 2.096 0.350 0.747 0.889 0.667 CB 0.950 10 residues pruned to eliminate duplicates Z: 7 3.200 1.655 0.385 0.239 0.667 0.667 CB 1.156 Z: 6 5.153 1.945 0.330 0.577 0.600 0.600 CB 1.378 Z: 6 2.792 1.623 0.408 0.165 0.800 0.200 CB 1.026 Z: 10 5.179 1.644 0.508 0.419 0.667 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 6 3.324 1.452 0.102 0.747 0.800 0.400 N 0.931 Z: 6 3.660 1.291 -0.018 0.789 1.000 1.000 CB 1.002 Z: 15 15.309 1.928 0.245 0.786 0.929 0.714 CB 1.427 15 residues pruned to eliminate duplicates Z: 9 7.040 1.993 0.370 0.848 0.875 0.750 CB 0.773 9 residues pruned to eliminate duplicates Z: 7 3.293 1.746 0.243 0.502 0.833 0.833 CB 0.742 Z: 9 8.149 1.759 0.068 0.696 1.000 0.500 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 3.458 1.296 0.559 0.273 0.857 0.286 CB 0.976 Z: 9 8.425 1.935 0.489 0.737 1.000 0.875 CB 0.835 Z: 6 6.378 1.831 0.314 0.848 1.000 0.800 CB 0.880 Z: 9 6.636 1.924 0.139 0.246 1.000 0.625 CB 1.436 9 residues pruned to eliminate duplicates Z: 13 11.266 1.978 0.653 0.701 0.667 0.417 CB 1.242 13 residues pruned to eliminate duplicates Z: 11 16.901 1.856 0.565 0.816 1.000 0.600 CB 1.398 11 residues pruned to eliminate duplicates Z: 11 4.679 1.765 0.262 0.460 0.800 0.300 CB 0.865 Z: 13 12.920 1.804 0.507 0.746 0.833 0.667 CB 1.321 13 residues pruned to eliminate duplicates 6 0.408 1.708 0.325 0.158 0.400 0.200 CB 0.306 ? Z: 11 8.558 1.725 0.446 0.717 0.900 0.400 CB 0.990 11 residues pruned to eliminate duplicates Z: 12 7.068 1.732 0.348 0.466 1.000 0.455 CB 0.945 13 residues pruned to eliminate duplicates Z: 11 9.585 1.965 0.238 0.593 0.900 0.600 CB 1.267 11 residues pruned to eliminate duplicates Z: 9 3.106 1.377 0.495 0.216 0.625 0.375 CB 1.192 6 1.644 1.866 -0.239 0.397 0.600 0.400 CB 0.962 ? Z: 11 8.578 1.803 0.081 0.746 0.900 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 8 2.208 1.384 0.387 0.227 0.571 0.286 CB 1.046 Z: 11 3.744 1.793 0.150 0.351 0.600 0.400 CB 1.125 11 residues pruned to eliminate duplicates Z: 14 12.804 1.646 0.553 0.763 0.923 0.692 CB 1.192 13 residues pruned to eliminate duplicates Z: 6 3.577 1.856 0.038 0.435 1.000 0.600 CB 0.888 Z: 10 7.549 1.815 0.317 0.422 0.778 0.444 CB 1.468 10 residues pruned to eliminate duplicates Z: 9 6.640 1.990 0.312 0.764 1.000 0.625 CB 0.711 Z: 12 6.345 1.673 0.410 0.712 0.727 0.455 CB 0.920 12 residues pruned to eliminate duplicates Z: 11 4.541 1.786 0.405 0.343 0.800 0.500 CB 0.848 11 residues pruned to eliminate duplicates Z: 6 5.183 1.416 0.337 0.812 1.000 0.800 CB 0.933 Z: 7 2.028 1.438 0.219 0.287 0.500 0.333 O 1.199 Z: 6 7.919 1.350 1.109 0.697 1.000 0.800 N 1.039 Z: 7 2.802 1.622 0.179 0.247 0.667 0.500 CB 1.200 Z: 7 2.479 1.277 0.454 0.278 0.833 0.333 CB 0.841 Z: 8 3.104 1.652 0.102 0.433 0.714 0.286 CB 0.968 6 1.709 1.310 0.155 0.381 0.600 0.400 CB 0.955 ? Z: 13 16.681 1.804 0.497 0.876 1.000 0.833 CB 1.295 13 residues pruned to eliminate duplicates Z: 16 15.528 1.916 0.254 0.808 0.933 0.733 CB 1.367 16 residues pruned to eliminate duplicates Z: 7 10.410 1.702 0.399 0.853 1.000 1.000 CB 1.320 7 residues pruned to eliminate duplicates Z: 7 6.332 1.854 -0.004 0.720 1.000 0.500 CB 1.148 Z: 10 6.144 1.701 0.083 0.726 0.889 0.778 CB 1.020 9 residues pruned to eliminate duplicates Z: 9 5.746 1.658 0.259 0.460 0.750 0.625 CB 1.351 9 residues pruned to eliminate duplicates Z: 8 3.856 1.847 -0.010 0.317 0.714 0.286 CB 1.365 9 residues pruned to eliminate duplicates Z: 6 3.937 1.531 0.989 0.631 0.800 0.600 CB 0.639 6 residues pruned to eliminate duplicates Z: 14 7.709 1.793 0.340 0.552 0.923 0.538 CB 0.916 10 residues pruned to eliminate duplicates Z: 13 9.682 1.670 0.607 0.838 1.000 0.917 CB 0.778 8 residues pruned to eliminate duplicates Z: 10 14.289 1.875 0.502 0.778 1.000 0.889 O 1.323 10 residues pruned to eliminate duplicates Z: 6 8.730 1.874 0.624 0.595 1.000 0.800 CB 1.172 Z: 10 5.957 1.868 0.326 0.787 0.889 0.667 CB 0.701 10 residues pruned to eliminate duplicates Z: 13 8.192 1.685 0.479 0.497 0.833 0.417 CB 1.143 13 residues pruned to eliminate duplicates Z: 8 3.024 1.595 0.418 0.209 0.714 0.429 CB 0.997 Z: 6 2.040 1.837 0.379 0.709 1.000 1.000 CB 0.298 Z: 12 6.362 1.564 0.334 0.377 0.909 0.636 CB 1.154 17 residues pruned to eliminate duplicates Z: 10 8.579 1.852 0.820 0.871 0.889 0.778 CB 0.696 15 residues pruned to eliminate duplicates Z: 9 5.426 1.559 0.588 0.368 0.750 0.375 CB 1.191 Z: 8 9.152 1.997 0.286 0.579 0.857 0.857 CB 1.458 8 residues pruned to eliminate duplicates Z: 8 5.134 1.576 0.209 0.611 0.857 0.857 O 1.070 8 residues pruned to eliminate duplicates Z: 12 10.132 1.805 0.442 0.644 0.909 0.545 CB 1.129 12 residues pruned to eliminate duplicates Z: 10 5.518 1.318 0.145 0.849 0.889 0.778 O 1.017 Z: 9 6.086 1.914 0.148 0.566 0.875 0.625 CB 1.051 7 residues pruned to eliminate duplicates Z: 9 4.507 1.575 0.553 0.612 0.875 0.625 CB 0.670 8 residues pruned to eliminate duplicates Z: 7 7.498 1.809 0.236 0.494 1.000 0.833 CB 1.377 7 residues pruned to eliminate duplicates Z: 19 9.657 1.820 0.575 0.357 0.778 0.389 CB 1.191 17 residues pruned to eliminate duplicates Z: 9 3.177 1.522 0.411 0.253 0.750 0.375 CB 0.926 7 1.954 1.532 0.238 0.837 1.000 0.833 CB 0.315 ? Z: 7 7.845 1.855 0.258 0.782 0.833 0.833 CB 1.284 7 residues pruned to eliminate duplicates Z: 9 3.289 1.723 0.149 0.422 0.625 0.625 CB 1.019 9 residues pruned to eliminate duplicates Z: 13 7.554 1.938 0.071 0.859 1.000 0.833 CB 0.773 13 residues pruned to eliminate duplicates Z: 13 7.789 1.900 0.159 0.500 0.750 0.667 CB 1.362 9 residues pruned to eliminate duplicates Z: 12 7.087 1.855 0.597 0.411 0.818 0.545 CB 0.967 8 residues pruned to eliminate duplicates Z: 6 3.641 1.540 0.306 0.385 0.800 0.600 O 1.143 Z: 9 6.614 1.664 0.203 0.525 0.875 0.375 CB 1.302 9 residues pruned to eliminate duplicates Z: 14 3.747 1.502 0.409 0.428 0.615 0.385 CB 0.860 14 residues pruned to eliminate duplicates Z: 6 2.560 1.930 -0.083 0.775 0.800 0.600 CB 0.634 Z: 13 4.922 1.585 0.294 0.386 0.833 0.333 CB 0.939 6 residues pruned to eliminate duplicates Z: 11 10.060 1.590 0.470 0.759 1.000 0.900 O 1.081 10 residues pruned to eliminate duplicates Z: 12 9.178 1.770 0.233 0.771 1.000 0.818 CB 0.998 12 residues pruned to eliminate duplicates Z: 9 3.234 1.659 0.106 0.271 0.625 0.375 N 1.292 Z: 11 8.044 1.785 0.131 0.475 1.000 0.500 CB 1.293 Z: 12 3.356 1.432 0.342 0.290 0.636 0.182 N 1.046 Z: 14 8.462 1.697 0.494 0.325 0.846 0.385 CB 1.326 13 residues pruned to eliminate duplicates Z: 9 3.325 1.501 0.540 0.414 0.875 0.750 CB 0.636 9 residues pruned to eliminate duplicates Z: 8 7.913 1.785 0.427 0.852 0.857 0.429 CB 1.013 8 residues pruned to eliminate duplicates Z: 6 3.671 1.587 0.196 0.516 0.800 0.600 CB 1.064 7 residues pruned to eliminate duplicates 6 1.705 1.568 0.124 0.410 0.400 0.400 O 1.189 ? Z: 10 16.260 1.885 0.628 0.860 0.889 0.778 CB 1.461 10 residues pruned to eliminate duplicates Z: 17 6.887 1.679 0.501 0.378 0.812 0.375 CB 0.957 17 residues pruned to eliminate duplicates Z: 10 6.382 1.677 0.450 0.518 0.889 0.556 CB 0.967 10 residues pruned to eliminate duplicates Z: 13 6.400 1.683 0.140 0.454 0.833 0.583 CB 1.211 Z: 13 5.415 1.629 0.446 0.367 0.667 0.333 CB 1.148 6 residues pruned to eliminate duplicates Z: 13 11.391 1.765 0.413 0.527 1.000 0.500 CB 1.284 13 residues pruned to eliminate duplicates Z: 9 2.414 1.538 -0.038 0.431 0.750 0.625 CB 0.826 Z: 11 4.109 1.544 0.263 0.375 0.600 0.300 O 1.269 Z: 10 3.090 1.517 0.438 0.174 0.667 0.111 CB 1.051 Z: 9 4.859 1.474 0.238 0.303 1.000 0.375 O 1.172 Z: 6 3.738 1.587 0.272 0.486 1.000 1.000 CB 0.840 Z: 6 2.592 1.125 0.479 0.402 0.800 0.400 C 0.965 6 1.588 1.442 0.281 0.413 0.600 0.400 CB 0.702 ? Z: 11 7.894 1.714 0.372 0.775 0.800 0.500 CB 1.041 11 residues pruned to eliminate duplicates Z: 11 4.483 1.689 0.147 0.593 0.800 0.500 CB 0.836 7 1.657 1.317 0.481 0.265 0.667 0.333 CB 0.680 ? Z: 6 4.264 1.327 0.261 0.796 0.800 0.400 N 1.099 Z: 11 3.835 1.521 0.468 0.335 0.600 0.400 CB 1.084 Z: 8 3.175 1.548 0.214 0.332 0.714 0.429 CB 1.074 Z: 11 6.558 1.646 0.226 0.517 0.800 0.600 N 1.264 11 residues pruned to eliminate duplicates Z: 8 3.284 1.631 0.387 0.292 0.714 0.286 N 0.970 Z: 6 2.190 1.636 0.360 0.319 0.600 0.200 CB 0.896 Z: 6 4.402 1.122 0.934 0.641 0.800 0.600 CB 0.994 12 residues pruned to eliminate duplicates Z: 22 20.170 1.848 0.676 0.626 0.905 0.524 N 1.396 30 residues pruned to eliminate duplicates Z: 9 5.634 1.625 0.071 0.761 1.000 0.625 CB 0.908 9 residues pruned to eliminate duplicates Z: 6 3.210 1.341 0.289 0.526 0.800 0.600 N 1.012 Z: 15 7.211 1.804 0.092 0.623 0.786 0.429 CB 1.109 15 residues pruned to eliminate duplicates Z: 6 5.783 1.640 0.421 0.646 1.000 1.000 CB 0.968 Z: 8 2.630 1.599 0.353 0.321 0.857 0.571 CB 0.653 Z: 7 2.869 1.726 0.264 0.223 1.000 0.500 CB 0.743 Z: 18 17.996 1.805 0.518 0.817 0.941 0.765 CB 1.286 18 residues pruned to eliminate duplicates Z: 7 4.832 1.252 0.539 0.897 0.833 0.667 N 0.880 Z: 13 7.792 1.569 0.552 0.419 0.833 0.333 CB 1.206 13 residues pruned to eliminate duplicates Z: 10 7.187 1.651 0.306 0.505 1.000 0.778 CB 1.105 5 residues pruned to eliminate duplicates Z: 12 4.866 1.517 0.367 0.430 0.818 0.636 CB 0.930 Z: 6 5.758 1.660 0.570 0.251 1.000 0.200 O 1.316 Z: 10 5.095 1.575 0.470 0.338 0.889 0.667 N 0.984 Z: 12 4.976 1.535 0.597 0.337 0.636 0.273 CB 1.149 Z: 10 13.835 1.903 0.768 0.762 0.889 0.556 CB 1.222 13 residues pruned to eliminate duplicates Z: 8 6.622 1.862 0.119 0.846 1.000 0.857 CB 0.893 8 residues pruned to eliminate duplicates Z: 8 5.683 1.614 0.973 0.723 0.714 0.571 CB 0.772 8 residues pruned to eliminate duplicates Z: 8 8.510 1.835 0.290 0.739 1.000 0.714 CB 1.096 8 residues pruned to eliminate duplicates Z: 9 4.024 1.598 0.369 0.186 0.875 0.500 N 1.082 Z: 6 4.330 1.343 0.369 0.524 1.000 0.400 N 1.029 Z: 14 4.898 1.548 0.220 0.242 0.846 0.308 CB 1.146 Z: 12 3.162 1.320 0.469 0.237 0.727 0.455 N 0.918 Z: 14 5.443 1.788 0.177 0.376 0.769 0.692 CB 1.064 14 residues pruned to eliminate duplicates Z: 7 3.484 1.626 0.466 0.310 0.833 0.333 N 0.884 Z: 12 14.602 2.109 0.481 0.370 0.909 0.545 CB 1.781 11 residues pruned to eliminate duplicates Z: 13 6.486 1.655 0.427 0.387 0.750 0.583 CB 1.192 9 residues pruned to eliminate duplicates Z: 6 7.383 1.582 0.413 0.621 1.000 0.800 O 1.317 Z: 6 4.222 1.326 0.735 0.254 1.000 0.400 C 1.089 Z: 6 7.738 1.758 0.319 0.678 1.000 0.400 CB 1.267 Z: 7 5.542 1.642 0.362 0.569 1.000 0.000 CB 0.946 Z: 6 5.241 2.024 0.215 0.321 0.800 0.400 O 1.450 6 residues pruned to eliminate duplicates Z: 9 2.110 1.717 -0.312 0.230 0.750 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 16 12.074 1.745 0.429 0.618 0.933 0.667 CB 1.198 20 residues pruned to eliminate duplicates 6 1.966 1.603 0.525 0.187 0.600 0.400 CB 0.872 ? Z: 10 3.153 1.288 0.283 0.395 0.778 0.556 N 0.913 Z: 11 3.584 1.463 0.706 0.433 0.600 0.300 CB 0.811 Z: 6 4.697 1.335 0.487 0.711 0.800 0.600 CB 1.092 Z: 12 25.552 1.993 0.600 0.885 1.000 1.000 CB 1.744 14 residues pruned to eliminate duplicates Z: 8 4.601 1.738 -0.125 0.662 0.857 0.571 CB 1.149 13 residues pruned to eliminate duplicates Z: 7 3.909 1.585 0.423 0.221 0.833 0.500 CB 1.178 Z: 6 3.547 1.282 1.065 0.759 0.800 0.800 CB 0.595 6 residues pruned to eliminate duplicates Z: 12 5.935 1.670 0.538 0.232 0.818 0.636 CB 1.163 12 residues pruned to eliminate duplicates Z: 10 3.058 1.411 0.514 0.193 0.667 0.333 CB 1.033 Z: 10 6.406 1.713 0.041 0.615 0.889 0.556 CB 1.207 6 1.903 1.380 -0.243 0.687 1.000 0.600 CB 0.686 ? Z: 10 2.742 1.740 0.327 0.477 0.778 0.556 CB 0.521 10 residues pruned to eliminate duplicates Z: 6 2.855 1.288 -0.166 0.569 1.000 0.600 CB 1.112 Z: 14 8.094 1.736 0.650 0.446 0.692 0.385 CB 1.197 14 residues pruned to eliminate duplicates Z: 16 7.230 1.755 0.107 0.437 0.867 0.667 CB 1.184 16 residues pruned to eliminate duplicates Z: 6 4.648 1.217 1.052 0.523 0.800 0.400 CB 1.017 Z: 10 4.788 1.631 0.496 0.350 0.667 0.556 CB 1.155 10 residues pruned to eliminate duplicates Z: 12 15.871 1.981 0.482 0.765 1.000 0.545 CB 1.289 12 residues pruned to eliminate duplicates Z: 7 2.025 1.200 0.406 0.249 0.667 0.333 O 0.981 Using tripeptides from previous cycle as seeds Z: 7 4.709 1.774 0.036 0.364 0.833 0.500 CB 1.453 Z: 7 5.460 1.121 0.854 0.659 1.000 0.500 CA 0.925 Z: 6 3.979 1.388 0.387 0.425 0.800 0.600 CB 1.249 6 0.665 1.076 0.544 0.323 0.800 0.200 N 0.272 ? Z: 7 5.033 1.445 0.304 0.502 1.000 0.833 N 1.088 Z: 7 2.491 1.407 -0.027 0.462 0.833 0.667 N 0.926 10 residues pruned to eliminate duplicates Z: 10 3.217 1.371 0.453 0.390 0.667 0.222 CB 0.908 9 residues pruned to eliminate duplicates Z: 7 4.869 1.486 0.783 0.404 0.833 0.333 O 0.996 7 residues pruned to eliminate duplicates Z: 10 9.754 1.720 0.548 0.491 0.889 0.444 N 1.388 9 residues pruned to eliminate duplicates Z: 7 6.165 1.419 0.768 0.435 1.000 0.500 N 1.073 11 residues pruned to eliminate duplicates Z: 6 3.828 1.601 0.526 0.383 0.800 0.600 CB 0.992 6 residues pruned to eliminate duplicates Z: 16 13.081 1.771 0.280 0.633 1.000 0.600 CB 1.315 17 residues pruned to eliminate duplicates Z: 6 4.876 1.643 0.472 0.303 0.800 0.200 O 1.403 6 residues pruned to eliminate duplicates Z: 15 11.693 1.842 0.125 0.607 0.929 0.500 CB 1.468 15 residues pruned to eliminate duplicates Z: 14 11.485 1.852 0.250 0.592 0.846 0.615 CB 1.489 15 residues pruned to eliminate duplicates Z: 8 2.315 1.346 0.592 0.117 0.857 0.286 CB 0.773 8 residues pruned to eliminate duplicates Z: 16 9.944 1.770 0.380 0.405 0.867 0.267 CB 1.340 11 residues pruned to eliminate duplicates Z: 6 4.074 1.537 0.757 0.450 0.800 0.400 CB 0.888 Z: 13 7.812 1.889 0.239 0.481 0.833 0.333 CB 1.179 17 residues pruned to eliminate duplicates Z: 6 4.215 1.863 -0.155 0.547 1.000 0.600 CB 1.144 6 residues pruned to eliminate duplicates Z: 12 6.108 1.839 0.156 0.402 0.818 0.364 CB 1.174 12 residues pruned to eliminate duplicates Z: 16 7.372 1.925 0.015 0.472 0.867 0.400 CB 1.156 16 residues pruned to eliminate duplicates Z: 16 8.967 1.889 0.335 0.518 0.867 0.400 CB 1.040 16 residues pruned to eliminate duplicates Z: 14 6.216 1.980 0.001 0.535 0.923 0.231 CB 0.911 14 residues pruned to eliminate duplicates Z: 17 9.221 1.950 0.267 0.484 0.938 0.438 CB 1.011 17 residues pruned to eliminate duplicates Z: 16 8.673 1.917 0.161 0.342 0.867 0.533 CB 1.378 16 residues pruned to eliminate duplicates Z: 17 7.693 1.888 0.186 0.398 0.812 0.500 CB 1.177 17 residues pruned to eliminate duplicates Z: 17 7.268 1.876 0.215 0.315 0.812 0.375 CB 1.203 12 residues pruned to eliminate duplicates 6 1.794 1.472 0.301 0.129 0.600 0.200 CB 1.109 ? Z: 9 13.730 1.922 0.470 0.784 0.875 0.625 CB 1.529 9 residues pruned to eliminate duplicates Z: 8 13.261 1.992 0.533 0.730 0.857 0.571 CB 1.557 8 residues pruned to eliminate duplicates Z: 8 15.029 1.881 0.628 0.790 1.000 0.714 CB 1.439 8 residues pruned to eliminate duplicates Z: 10 9.298 1.707 0.612 0.677 0.778 0.444 CB 1.231 10 residues pruned to eliminate duplicates Z: 10 14.330 1.900 0.524 0.784 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 10 13.337 1.936 0.572 0.824 1.000 0.889 CB 1.104 10 residues pruned to eliminate duplicates Z: 11 11.742 1.823 0.484 0.721 0.900 0.600 CB 1.249 11 residues pruned to eliminate duplicates Z: 7 6.545 1.609 0.397 0.598 0.833 0.500 CB 1.299 Z: 7 5.759 1.602 0.335 0.562 0.833 0.500 O 1.242 7 residues pruned to eliminate duplicates Z: 6 4.597 1.764 0.211 0.688 0.600 0.400 O 1.350 6 residues pruned to eliminate duplicates 6 1.696 1.619 0.306 0.345 0.400 0.200 N 1.061 ? Z: 10 11.862 2.062 0.130 0.770 1.000 0.778 CB 1.336 19 residues pruned to eliminate duplicates Z: 6 2.351 1.587 0.456 0.206 0.800 0.400 CB 0.806 Z: 8 8.506 1.881 0.382 0.503 0.857 0.429 CB 1.438 6 residues pruned to eliminate duplicates Z: 9 11.864 1.955 0.801 0.543 0.875 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 8 8.026 1.913 0.599 0.590 0.857 0.571 CB 1.062 8 residues pruned to eliminate duplicates Z: 12 7.284 1.748 0.567 0.403 0.818 0.455 CB 1.084 12 residues pruned to eliminate duplicates Z: 8 5.054 1.824 0.487 0.516 0.714 0.429 CB 0.970 8 residues pruned to eliminate duplicates Z: 9 6.281 1.704 0.454 0.538 0.875 0.625 CB 0.987 8 residues pruned to eliminate duplicates Z: 7 9.882 1.600 0.829 0.823 1.000 0.833 O 1.042 7 residues pruned to eliminate duplicates Z: 6 10.107 1.660 0.798 0.706 1.000 0.400 O 1.256 7 residues pruned to eliminate duplicates Z: 11 9.491 1.943 0.289 0.707 1.000 0.500 CB 0.993 9 residues pruned to eliminate duplicates Z: 12 8.125 1.751 0.404 0.636 0.909 0.455 CB 0.965 11 residues pruned to eliminate duplicates Z: 8 5.027 1.630 0.526 0.627 0.714 0.571 CB 0.949 8 residues pruned to eliminate duplicates Z: 9 5.754 1.987 0.281 0.606 0.875 0.375 CB 0.825 9 residues pruned to eliminate duplicates Z: 9 7.329 1.988 0.205 0.703 0.750 0.125 CB 1.199 9 residues pruned to eliminate duplicates Z: 10 7.839 1.873 0.315 0.612 0.889 0.333 CB 1.074 10 residues pruned to eliminate duplicates Z: 12 5.794 1.817 0.390 0.623 0.818 0.455 CB 0.753 12 residues pruned to eliminate duplicates Z: 10 5.957 1.989 0.277 0.598 0.889 0.333 CB 0.801 10 residues pruned to eliminate duplicates Z: 10 8.623 1.919 0.338 0.395 0.778 0.444 CB 1.609 16 residues pruned to eliminate duplicates Z: 7 6.427 1.780 0.225 0.536 0.833 0.833 CB 1.393 7 residues pruned to eliminate duplicates Z: 12 8.300 1.835 0.202 0.357 0.909 0.455 CB 1.456 12 residues pruned to eliminate duplicates Z: 12 8.013 1.917 0.230 0.353 0.818 0.364 CB 1.468 12 residues pruned to eliminate duplicates Z: 13 8.003 1.811 0.409 0.383 0.833 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 7 5.419 1.624 0.303 0.355 1.000 0.333 O 1.223 6 residues pruned to eliminate duplicates Z: 9 6.543 1.787 -0.042 0.782 1.000 0.500 CB 1.054 8 residues pruned to eliminate duplicates Z: 9 4.249 1.691 0.195 0.559 0.750 0.375 CB 0.936 9 residues pruned to eliminate duplicates Z: 9 4.916 1.552 0.722 0.468 0.625 0.250 CB 1.075 9 residues pruned to eliminate duplicates Z: 7 7.199 1.978 0.167 0.573 0.833 0.667 CB 1.423 7 residues pruned to eliminate duplicates Z: 16 12.619 1.905 0.208 0.897 0.867 0.733 CB 1.170 16 residues pruned to eliminate duplicates Z: 20 11.299 1.777 0.312 0.603 0.842 0.474 CB 1.197 12 residues pruned to eliminate duplicates Z: 12 15.895 1.942 0.734 0.826 0.909 0.364 CB 1.181 12 residues pruned to eliminate duplicates Z: 11 11.799 1.925 0.249 0.742 0.900 0.400 CB 1.388 11 residues pruned to eliminate duplicates Z: 13 12.777 1.933 0.343 0.824 0.917 0.583 CB 1.170 13 residues pruned to eliminate duplicates Z: 12 17.433 2.063 0.487 0.895 0.909 0.909 CB 1.351 12 residues pruned to eliminate duplicates Z: 12 13.031 1.886 0.484 0.877 0.909 0.909 CB 1.121 12 residues pruned to eliminate duplicates Z: 16 12.238 1.805 0.524 0.725 0.867 0.667 CB 1.082 16 residues pruned to eliminate duplicates Z: 11 11.385 1.974 0.362 0.558 0.800 0.300 CB 1.582 11 residues pruned to eliminate duplicates Z: 14 13.531 1.901 0.453 0.574 1.000 0.538 CB 1.265 14 residues pruned to eliminate duplicates Z: 11 16.083 1.862 0.649 0.667 1.000 0.700 CB 1.419 11 residues pruned to eliminate duplicates Z: 13 14.544 1.971 0.463 0.615 0.917 0.583 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 15.610 1.991 0.613 0.558 0.917 0.833 CB 1.447 16 residues pruned to eliminate duplicates Z: 8 6.588 1.486 0.507 0.465 0.857 0.857 N 1.344 8 residues pruned to eliminate duplicates Z: 19 12.538 1.694 0.775 0.395 0.889 0.667 N 1.236 19 residues pruned to eliminate duplicates Z: 15 13.594 1.822 0.692 0.557 0.786 0.643 CB 1.419 15 residues pruned to eliminate duplicates Z: 7 5.610 2.046 0.058 0.705 0.833 0.667 CB 1.054 6 residues pruned to eliminate duplicates Z: 15 11.676 1.832 0.333 0.822 1.000 0.571 CB 0.967 15 residues pruned to eliminate duplicates Z: 13 12.303 1.872 0.418 0.854 1.000 0.750 CB 0.988 13 residues pruned to eliminate duplicates Z: 10 5.965 1.826 0.337 0.533 0.889 0.556 CB 0.887 10 residues pruned to eliminate duplicates Z: 12 10.206 1.797 0.254 0.604 1.000 0.455 CB 1.238 8 residues pruned to eliminate duplicates Z: 13 11.868 1.777 0.687 0.813 0.917 0.667 CB 0.949 13 residues pruned to eliminate duplicates Z: 13 17.365 1.821 0.682 0.839 1.000 0.667 CB 1.222 13 residues pruned to eliminate duplicates Z: 14 13.003 1.800 0.397 0.835 1.000 0.769 CB 1.075 14 residues pruned to eliminate duplicates Z: 6 6.979 1.748 0.603 0.765 1.000 0.600 CB 0.881 6 residues pruned to eliminate duplicates Z: 9 4.257 1.511 0.242 0.685 0.750 0.500 N 0.902 9 residues pruned to eliminate duplicates Z: 8 4.601 1.686 0.415 0.548 0.714 0.286 N 0.974 8 residues pruned to eliminate duplicates Z: 9 10.966 1.779 0.345 0.866 1.000 1.000 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 8.651 1.658 0.658 0.746 1.000 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 8 7.655 2.144 0.215 0.448 0.714 0.143 CB 1.640 8 residues pruned to eliminate duplicates Z: 11 6.677 1.964 0.181 0.327 0.900 0.300 CB 1.223 11 residues pruned to eliminate duplicates Z: 8 9.170 2.034 0.651 0.387 0.714 0.286 N 1.629 6 residues pruned to eliminate duplicates Z: 15 6.415 1.850 0.304 0.307 0.786 0.429 CB 1.122 15 residues pruned to eliminate duplicates Z: 23 8.814 1.941 0.046 0.366 0.909 0.591 CB 1.177 47 residues pruned to eliminate duplicates Z: 9 6.397 1.445 0.641 0.520 0.750 0.500 N 1.247 9 residues pruned to eliminate duplicates Z: 7 4.326 2.086 0.731 0.365 0.667 0.333 CB 0.849 Z: 18 19.388 2.000 0.415 0.787 0.941 0.647 CB 1.372 20 residues pruned to eliminate duplicates Z: 15 22.920 2.075 0.402 0.902 1.000 0.714 CB 1.502 15 residues pruned to eliminate duplicates Z: 16 14.155 2.009 0.447 0.620 0.867 0.467 CB 1.295 13 residues pruned to eliminate duplicates Z: 17 22.063 1.908 0.660 0.839 0.938 0.688 CB 1.387 21 residues pruned to eliminate duplicates Z: 16 21.205 2.010 0.396 0.883 1.000 0.733 CB 1.411 16 residues pruned to eliminate duplicates Z: 16 16.822 2.017 0.438 0.653 0.933 0.667 CB 1.391 16 residues pruned to eliminate duplicates Z: 13 16.887 2.065 0.417 0.726 0.833 0.417 CB 1.631 13 residues pruned to eliminate duplicates Z: 16 13.511 1.969 0.254 0.660 0.800 0.733 CB 1.523 16 residues pruned to eliminate duplicates Z: 13 12.820 2.107 0.207 0.744 0.833 0.750 CB 1.403 13 residues pruned to eliminate duplicates Z: 16 12.032 2.001 0.322 0.628 0.733 0.600 CB 1.420 16 residues pruned to eliminate duplicates Z: 20 16.981 1.936 0.509 0.708 0.842 0.579 CB 1.312 20 residues pruned to eliminate duplicates Z: 17 21.352 2.000 0.543 0.841 0.938 0.688 CB 1.376 17 residues pruned to eliminate duplicates Z: 16 20.608 1.978 0.528 0.844 0.933 0.800 CB 1.404 16 residues pruned to eliminate duplicates Z: 14 22.094 2.001 0.669 0.880 1.000 0.769 CB 1.329 14 residues pruned to eliminate duplicates Z: 25 13.265 1.766 0.420 0.677 0.792 0.500 CB 1.159 25 residues pruned to eliminate duplicates Z: 15 23.254 2.120 0.571 0.630 1.000 0.714 CB 1.651 15 residues pruned to eliminate duplicates Z: 13 21.268 2.123 0.566 0.729 0.917 0.750 N 1.639 13 residues pruned to eliminate duplicates Z: 11 16.756 2.129 0.583 0.491 1.000 0.400 N 1.586 11 residues pruned to eliminate duplicates Z: 15 22.682 2.151 0.508 0.669 1.000 0.786 CB 1.599 15 residues pruned to eliminate duplicates Z: 16 21.695 2.117 0.610 0.592 0.933 0.533 CB 1.612 16 residues pruned to eliminate duplicates Z: 13 15.789 1.978 0.775 0.605 0.833 0.667 N 1.409 13 residues pruned to eliminate duplicates Z: 27 19.440 1.916 0.558 0.521 0.962 0.423 CB 1.300 40 residues pruned to eliminate duplicates Z: 12 21.084 2.010 0.886 0.743 0.818 0.545 CB 1.649 12 residues pruned to eliminate duplicates Z: 16 23.394 2.044 0.836 0.631 1.000 0.667 CB 1.423 16 residues pruned to eliminate duplicates Z: 31 14.130 1.852 0.596 0.466 0.733 0.500 CB 1.233 31 residues pruned to eliminate duplicates Z: 16 22.484 2.047 0.718 0.677 1.000 0.733 CB 1.403 16 residues pruned to eliminate duplicates Z: 17 16.935 1.955 0.723 0.600 0.812 0.438 CB 1.406 17 residues pruned to eliminate duplicates Z: 11 10.076 1.921 0.378 0.488 0.900 0.400 N 1.355 6 residues pruned to eliminate duplicates Z: 6 7.711 1.570 0.689 0.559 1.000 0.400 O 1.227 6 residues pruned to eliminate duplicates Z: 18 15.142 1.962 0.451 0.575 0.765 0.471 CB 1.569 11 residues pruned to eliminate duplicates Z: 6 12.715 2.007 0.874 0.401 1.000 0.400 O 1.678 6 residues pruned to eliminate duplicates Z: 20 16.642 1.965 0.389 0.505 0.842 0.632 CB 1.653 25 residues pruned to eliminate duplicates Z: 15 21.666 2.053 0.390 0.801 1.000 0.714 CB 1.560 16 residues pruned to eliminate duplicates Z: 15 12.565 1.886 0.232 0.730 1.000 0.643 CB 1.174 15 residues pruned to eliminate duplicates Z: 23 14.252 1.934 0.295 0.590 0.773 0.636 CB 1.441 23 residues pruned to eliminate duplicates Z: 16 13.242 1.967 0.426 0.463 0.867 0.467 N 1.461 16 residues pruned to eliminate duplicates Z: 16 10.507 1.966 0.357 0.509 0.800 0.467 CB 1.260 16 residues pruned to eliminate duplicates Z: 21 16.159 1.900 0.433 0.493 0.900 0.400 N 1.484 27 residues pruned to eliminate duplicates Z: 14 16.769 1.973 0.397 0.854 1.000 0.846 CB 1.246 14 residues pruned to eliminate duplicates Z: 13 18.292 2.086 0.314 0.892 1.000 0.833 CB 1.384 13 residues pruned to eliminate duplicates Z: 14 17.556 1.998 0.248 0.848 1.000 0.846 CB 1.449 14 residues pruned to eliminate duplicates Z: 20 23.054 2.044 0.529 0.696 0.895 0.842 CB 1.581 22 residues pruned to eliminate duplicates Z: 15 14.541 1.910 0.276 0.800 0.929 0.786 CB 1.320 15 residues pruned to eliminate duplicates Z: 21 23.950 2.015 0.598 0.676 0.950 0.750 CB 1.489 19 residues pruned to eliminate duplicates Z: 15 16.637 1.919 0.310 0.877 0.929 0.714 CB 1.384 16 residues pruned to eliminate duplicates Z: 16 19.411 1.904 0.500 0.808 1.000 0.600 CB 1.341 16 residues pruned to eliminate duplicates Z: 14 8.596 1.728 0.385 0.559 0.769 0.385 CB 1.223 14 residues pruned to eliminate duplicates Z: 12 6.328 1.648 0.214 0.533 0.818 0.545 CB 1.129 12 residues pruned to eliminate duplicates Z: 14 7.462 1.727 0.405 0.439 0.692 0.308 CB 1.313 14 residues pruned to eliminate duplicates Z: 16 8.737 1.781 0.410 0.420 0.800 0.600 CB 1.220 16 residues pruned to eliminate duplicates Z: 13 11.892 1.836 0.332 0.655 0.917 0.583 N 1.327 13 residues pruned to eliminate duplicates Z: 15 14.645 1.865 0.501 0.552 0.929 0.714 CB 1.432 15 residues pruned to eliminate duplicates Z: 14 14.098 1.903 0.479 0.582 0.923 0.615 CB 1.392 14 residues pruned to eliminate duplicates Z: 15 13.048 1.865 0.526 0.547 0.857 0.714 CB 1.366 15 residues pruned to eliminate duplicates Z: 16 14.282 1.909 0.450 0.617 0.933 0.733 CB 1.278 16 residues pruned to eliminate duplicates Z: 14 12.695 1.888 0.454 0.631 0.846 0.692 CB 1.340 14 residues pruned to eliminate duplicates Z: 13 14.332 1.944 0.540 0.636 0.917 0.750 CB 1.328 13 residues pruned to eliminate duplicates Z: 14 13.797 1.895 0.624 0.640 0.846 0.692 CB 1.289 14 residues pruned to eliminate duplicates Z: 12 19.078 1.907 0.644 0.841 1.000 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 18 15.666 1.839 0.556 0.588 0.882 0.588 CB 1.383 18 residues pruned to eliminate duplicates Z: 16 11.735 1.782 0.521 0.546 0.800 0.667 CB 1.336 16 residues pruned to eliminate duplicates Z: 15 8.240 1.771 0.262 0.427 0.786 0.357 CB 1.353 15 residues pruned to eliminate duplicates Z: 13 11.249 1.932 0.445 0.466 0.833 0.500 CB 1.444 23 residues pruned to eliminate duplicates Z: 14 10.345 1.869 0.562 0.429 0.769 0.385 CB 1.375 14 residues pruned to eliminate duplicates Z: 16 10.013 1.808 0.408 0.454 0.733 0.400 N 1.452 16 residues pruned to eliminate duplicates Z: 16 10.913 1.651 0.473 0.520 0.933 0.267 N 1.216 12 residues pruned to eliminate duplicates Z: 10 16.099 1.742 0.626 0.819 1.000 0.778 O 1.437 10 residues pruned to eliminate duplicates Z: 19 15.127 1.740 0.414 0.611 0.944 0.500 CB 1.381 19 residues pruned to eliminate duplicates Z: 18 14.969 1.826 0.481 0.614 0.882 0.647 CB 1.365 18 residues pruned to eliminate duplicates Z: 10 9.415 1.941 0.427 0.518 1.000 0.778 CB 1.114 10 residues pruned to eliminate duplicates Z: 9 15.100 1.909 0.534 0.677 1.000 0.375 CB 1.549 9 residues pruned to eliminate duplicates Z: 9 12.354 1.928 0.682 0.585 0.875 0.875 CB 1.419 9 residues pruned to eliminate duplicates Z: 9 11.649 2.064 0.288 0.644 1.000 0.750 CB 1.354 9 residues pruned to eliminate duplicates Z: 9 16.957 2.044 0.850 0.732 1.000 0.750 CB 1.287 16 residues pruned to eliminate duplicates Z: 13 21.057 1.778 0.890 0.870 1.000 0.667 CB 1.320 11 residues pruned to eliminate duplicates Z: 6 5.183 2.104 -0.047 0.511 0.800 0.000 CB 1.430 6 residues pruned to eliminate duplicates Z: 18 13.995 1.994 0.251 0.480 0.941 0.529 CB 1.475 26 residues pruned to eliminate duplicates Z: 6 2.555 1.797 0.319 0.235 0.600 0.200 CB 1.092 6 residues pruned to eliminate duplicates Z: 20 10.775 1.945 0.064 0.492 0.947 0.632 CB 1.271 20 residues pruned to eliminate duplicates Z: 17 11.508 2.002 0.125 0.533 0.875 0.562 CB 1.413 18 residues pruned to eliminate duplicates Z: 16 17.071 1.954 0.359 0.794 0.933 0.800 CB 1.375 17 residues pruned to eliminate duplicates Z: 15 14.888 1.918 0.187 0.816 1.000 0.786 CB 1.328 15 residues pruned to eliminate duplicates Z: 18 17.765 2.026 0.285 0.670 0.941 0.765 CB 1.503 18 residues pruned to eliminate duplicates Z: 21 16.930 1.930 0.364 0.588 1.000 0.550 CB 1.322 21 residues pruned to eliminate duplicates Z: 14 15.616 1.857 0.457 0.848 0.923 0.615 CB 1.287 14 residues pruned to eliminate duplicates Z: 21 17.104 2.022 0.259 0.695 0.900 0.650 CB 1.398 18 residues pruned to eliminate duplicates Z: 12 14.716 1.985 0.370 0.874 0.909 0.818 CB 1.306 12 residues pruned to eliminate duplicates Z: 19 19.840 2.072 0.361 0.672 0.944 0.722 CB 1.498 20 residues pruned to eliminate duplicates Z: 15 13.038 1.777 0.327 0.836 0.929 0.714 CB 1.191 14 residues pruned to eliminate duplicates Z: 12 18.872 1.963 0.594 0.890 0.909 0.909 CB 1.439 12 residues pruned to eliminate duplicates Z: 18 20.333 1.971 0.559 0.706 1.000 0.588 CB 1.331 19 residues pruned to eliminate duplicates Z: 6 8.213 1.532 0.679 0.732 1.000 0.800 CB 1.160 6 residues pruned to eliminate duplicates Z: 15 18.696 1.945 0.482 0.822 1.000 0.714 CB 1.312 15 residues pruned to eliminate duplicates Z: 21 14.463 1.922 0.396 0.657 0.900 0.600 CB 1.157 21 residues pruned to eliminate duplicates Z: 13 10.686 1.983 0.129 0.427 1.000 0.500 CB 1.486 13 residues pruned to eliminate duplicates 6 1.436 1.838 0.110 0.122 0.400 0.000 CB 1.266 ? Z: 6 3.607 1.987 0.299 0.219 0.600 0.200 O 1.449 6 residues pruned to eliminate duplicates Z: 14 8.462 1.977 0.240 0.345 0.846 0.462 CB 1.339 14 residues pruned to eliminate duplicates Z: 14 11.229 1.738 0.390 0.822 0.923 0.692 CB 1.057 13 residues pruned to eliminate duplicates Z: 15 10.079 1.757 0.385 0.709 0.929 0.571 CB 0.986 15 residues pruned to eliminate duplicates Z: 10 8.606 1.866 0.048 0.709 1.000 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 14 10.733 1.663 0.478 0.849 0.923 0.769 CB 0.973 13 residues pruned to eliminate duplicates Z: 13 12.079 1.773 0.398 0.893 1.000 0.917 CB 1.010 13 residues pruned to eliminate duplicates Z: 13 14.905 1.788 0.743 0.715 1.000 0.500 CB 1.137 13 residues pruned to eliminate duplicates Z: 11 14.651 1.936 0.557 0.893 1.000 0.800 CB 1.104 11 residues pruned to eliminate duplicates Z: 10 10.112 1.784 0.698 0.760 0.778 0.444 CB 1.135 10 residues pruned to eliminate duplicates Z: 14 10.558 1.728 0.394 0.717 0.846 0.385 CB 1.182 14 residues pruned to eliminate duplicates Z: 10 6.518 1.730 0.639 0.653 0.778 0.444 CB 0.855 10 residues pruned to eliminate duplicates Z: 8 5.202 1.767 0.102 0.571 0.857 0.571 CB 1.099 8 residues pruned to eliminate duplicates Z: 11 3.734 1.803 0.249 0.274 0.600 0.200 CB 1.129 5 residues pruned to eliminate duplicates Z: 13 14.690 1.708 0.505 0.827 0.917 0.833 CB 1.355 18 residues pruned to eliminate duplicates Z: 11 12.708 1.786 0.345 0.842 1.000 0.900 CB 1.246 11 residues pruned to eliminate duplicates Z: 6 13.229 2.045 0.361 0.846 1.000 1.000 CB 1.579 6 residues pruned to eliminate duplicates Z: 11 11.511 1.940 0.244 0.713 0.900 0.900 CB 1.382 11 residues pruned to eliminate duplicates Z: 8 13.625 1.999 0.595 0.754 1.000 1.000 CB 1.288 8 residues pruned to eliminate duplicates Z: 13 9.997 1.774 0.333 0.583 0.917 0.667 CB 1.229 13 residues pruned to eliminate duplicates Z: 11 10.911 1.933 0.255 0.664 0.900 0.600 CB 1.358 11 residues pruned to eliminate duplicates Z: 15 10.810 1.904 0.260 0.461 0.857 0.429 CB 1.461 15 residues pruned to eliminate duplicates Z: 13 8.035 1.776 0.500 0.391 0.833 0.500 CB 1.172 Z: 16 14.818 1.866 0.473 0.646 0.933 0.667 CB 1.301 28 residues pruned to eliminate duplicates Z: 11 17.270 2.012 0.490 0.880 1.000 0.600 CB 1.321 11 residues pruned to eliminate duplicates Z: 19 11.411 1.749 0.411 0.606 0.833 0.500 N 1.181 19 residues pruned to eliminate duplicates Z: 12 13.024 1.791 0.771 0.566 0.909 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 13 12.618 1.846 0.566 0.625 0.917 0.500 CB 1.222 13 residues pruned to eliminate duplicates Z: 10 19.207 1.994 1.099 0.735 0.889 0.667 N 1.394 10 residues pruned to eliminate duplicates Z: 11 13.224 1.912 0.894 0.704 0.900 0.700 N 1.066 11 residues pruned to eliminate duplicates Z: 12 15.653 2.083 0.561 0.837 0.727 0.636 N 1.492 12 residues pruned to eliminate duplicates Z: 20 16.336 1.954 0.752 0.495 0.789 0.632 CB 1.393 16 residues pruned to eliminate duplicates Z: 14 19.377 2.011 0.909 0.746 0.923 0.769 CB 1.217 14 residues pruned to eliminate duplicates Z: 24 15.659 1.906 0.449 0.573 0.870 0.739 CB 1.266 21 residues pruned to eliminate duplicates Z: 15 13.110 1.933 0.358 0.732 0.857 0.500 CB 1.264 15 residues pruned to eliminate duplicates Z: 22 16.162 1.997 0.477 0.606 0.857 0.524 CB 1.261 21 residues pruned to eliminate duplicates Z: 16 22.991 1.996 0.772 0.710 1.000 0.667 CB 1.387 22 residues pruned to eliminate duplicates Z: 6 2.963 1.539 0.284 0.186 0.800 0.200 N 1.221 Z: 10 13.055 2.166 0.208 0.859 0.889 0.667 CB 1.377 11 residues pruned to eliminate duplicates Z: 11 9.903 2.081 0.254 0.751 0.800 0.500 CB 1.199 11 residues pruned to eliminate duplicates Z: 13 14.972 2.038 0.588 0.666 1.000 0.500 CB 1.146 9 residues pruned to eliminate duplicates Z: 11 16.190 2.111 0.440 0.830 0.900 0.700 CB 1.407 12 residues pruned to eliminate duplicates Z: 11 13.379 2.094 0.500 0.712 0.900 0.400 CB 1.235 11 residues pruned to eliminate duplicates Z: 10 18.781 2.149 0.702 0.722 1.000 0.778 CB 1.401 11 residues pruned to eliminate duplicates Z: 11 14.761 2.024 0.450 0.859 0.800 0.500 CB 1.463 11 residues pruned to eliminate duplicates Z: 14 7.873 1.842 0.493 0.506 0.692 0.385 CB 1.140 14 residues pruned to eliminate duplicates Z: 12 12.709 2.120 0.526 0.611 0.818 0.636 CB 1.303 12 residues pruned to eliminate duplicates Z: 10 9.661 2.028 0.264 0.490 0.889 0.333 N 1.428 10 residues pruned to eliminate duplicates Z: 21 12.044 1.711 0.488 0.395 0.850 0.450 N 1.391 20 residues pruned to eliminate duplicates Z: 8 9.927 1.854 0.260 0.669 1.000 0.857 CB 1.373 8 residues pruned to eliminate duplicates Z: 15 19.328 1.987 0.422 0.742 0.929 0.786 CB 1.586 24 residues pruned to eliminate duplicates Z: 11 26.594 2.063 0.612 0.860 1.000 0.800 CB 1.859 11 residues pruned to eliminate duplicates Z: 14 18.853 1.966 0.399 0.719 1.000 0.538 N 1.559 14 residues pruned to eliminate duplicates Z: 14 20.981 1.961 0.588 0.737 0.923 0.692 N 1.636 16 residues pruned to eliminate duplicates Z: 11 22.738 2.068 0.569 0.833 1.000 0.800 CB 1.662 11 residues pruned to eliminate duplicates Z: 11 24.543 2.146 0.493 0.867 1.000 0.900 CB 1.772 11 residues pruned to eliminate duplicates Z: 11 21.701 1.938 0.648 0.787 1.000 0.600 CB 1.669 11 residues pruned to eliminate duplicates Z: 16 21.139 1.880 0.643 0.658 1.000 0.800 N 1.525 16 residues pruned to eliminate duplicates Z: 14 22.295 1.972 0.492 0.740 1.000 0.692 CB 1.695 14 residues pruned to eliminate duplicates Z: 11 14.205 1.799 0.656 0.714 0.900 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 11 9.803 1.772 0.466 0.706 0.800 0.500 CB 1.236 11 residues pruned to eliminate duplicates Z: 8 12.132 2.011 0.412 0.693 1.000 0.571 CB 1.354 8 residues pruned to eliminate duplicates Z: 10 11.350 1.868 0.363 0.786 1.000 0.778 CB 1.156 10 residues pruned to eliminate duplicates Z: 11 14.958 1.887 0.524 0.837 0.900 0.900 CB 1.367 11 residues pruned to eliminate duplicates Z: 10 17.399 1.878 0.774 0.803 1.000 0.667 CB 1.335 11 residues pruned to eliminate duplicates Z: 11 14.434 1.819 0.476 0.837 1.000 0.700 CB 1.272 11 residues pruned to eliminate duplicates Z: 7 6.283 1.865 0.577 0.492 0.833 0.500 N 1.055 7 residues pruned to eliminate duplicates Z: 9 8.797 1.850 0.745 0.554 0.750 0.500 N 1.219 9 residues pruned to eliminate duplicates Z: 12 9.180 1.794 0.354 0.360 0.909 0.364 CB 1.457 15 residues pruned to eliminate duplicates Z: 6 5.617 1.726 0.317 0.509 1.000 0.600 O 1.095 6 residues pruned to eliminate duplicates Z: 13 4.730 1.679 0.138 0.337 0.667 0.250 CB 1.280 13 residues pruned to eliminate duplicates Z: 12 8.502 1.814 0.302 0.312 0.818 0.182 CB 1.632 12 residues pruned to eliminate duplicates Z: 9 5.794 1.800 0.340 0.371 0.750 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 14 6.676 1.792 0.150 0.313 0.846 0.385 CB 1.306 14 residues pruned to eliminate duplicates Z: 13 7.652 1.747 0.177 0.424 0.833 0.500 CB 1.395 13 residues pruned to eliminate duplicates Z: 9 9.101 1.705 0.535 0.589 0.875 0.500 CB 1.291 10 residues pruned to eliminate duplicates Z: 6 4.023 1.463 0.580 0.645 0.600 0.200 CB 1.133 6 residues pruned to eliminate duplicates Z: 9 4.861 1.821 -0.021 0.328 0.875 0.500 N 1.330 6 residues pruned to eliminate duplicates Z: 11 6.243 1.746 0.170 0.507 0.700 0.200 N 1.372 11 residues pruned to eliminate duplicates Z: 12 8.137 1.720 0.762 0.769 0.909 0.636 CB 0.702 13 residues pruned to eliminate duplicates Z: 7 5.272 1.936 0.662 0.507 0.833 0.333 CB 0.797 7 residues pruned to eliminate duplicates Z: 11 7.138 1.767 0.429 0.432 0.900 0.100 CB 1.066 11 residues pruned to eliminate duplicates Z: 14 17.652 2.089 0.624 0.625 0.846 0.538 CB 1.516 14 residues pruned to eliminate duplicates Z: 18 17.962 1.918 0.608 0.582 0.882 0.471 CB 1.480 18 residues pruned to eliminate duplicates Z: 16 16.269 1.978 0.495 0.527 0.867 0.400 CB 1.596 16 residues pruned to eliminate duplicates Z: 30 13.449 1.720 0.444 0.478 0.828 0.414 CB 1.243 30 residues pruned to eliminate duplicates Z: 18 16.960 1.856 0.685 0.520 0.882 0.235 CB 1.461 18 residues pruned to eliminate duplicates Z: 14 17.000 1.906 0.778 0.645 0.846 0.385 CB 1.436 14 residues pruned to eliminate duplicates Z: 12 17.140 2.089 0.556 0.712 0.909 0.364 CB 1.442 12 residues pruned to eliminate duplicates Z: 17 15.269 1.923 0.470 0.541 0.875 0.250 CB 1.483 17 residues pruned to eliminate duplicates Z: 18 20.616 1.877 0.683 0.635 0.941 0.529 N 1.482 18 residues pruned to eliminate duplicates Z: 16 14.890 1.920 0.362 0.625 0.867 0.400 N 1.509 16 residues pruned to eliminate duplicates 497 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 11 D: 7 E: 6 F: 6 G: 6 H: 7 I: 10 J: 11 K: 15 L: 18 M: 11 N: 7 O: 9 P: 12 Q: 13 R: 16 S: 14 T: 19 U: 22 V: 17 W: 18 X: 6 Y: 20 Z: 19 Z: 20 Z: 21 Z: 13 Z: 14 Z: 24 Z: 19 Z: 11 Z: 13 Z: 10 Z: 13 Z: 18 CC for partial structure against native data = 17.36 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.479, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4211 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 932 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 21.689 1.942 0.551 0.890 0.917 0.833 CB 1.632 B: 11 11.708 1.988 0.471 0.641 0.900 0.800 CB 1.233 C: 14 16.255 1.800 0.505 0.793 0.923 0.769 O 1.395 D: 11 24.198 2.101 0.510 0.860 1.000 1.000 CB 1.774 12 residues pruned to eliminate duplicates E: 12 20.621 1.962 0.493 0.860 1.000 0.909 O 1.561 13 residues pruned to eliminate duplicates F: 9 2.621 1.557 0.090 0.353 0.625 0.500 CB 1.024 G: 12 20.156 1.863 0.972 0.709 0.909 0.727 CB 1.505 15 residues pruned to eliminate duplicates H: 8 5.602 1.988 0.060 0.439 0.857 0.571 CB 1.247 I: 17 15.922 1.852 0.358 0.822 1.000 0.625 CB 1.197 J: 12 21.992 1.920 0.609 0.877 1.000 0.818 O 1.559 12 residues pruned to eliminate duplicates K: 12 8.160 2.040 0.269 0.295 1.000 0.545 CB 1.197 L: 10 7.911 1.873 0.233 0.495 0.889 0.556 CB 1.292 M: 15 16.748 1.934 0.233 0.857 0.929 0.786 CB 1.490 N: 13 13.133 1.724 0.645 0.769 0.917 0.917 O 1.149 13 residues pruned to eliminate duplicates O: 11 18.704 1.988 0.776 0.867 0.900 0.900 CB 1.361 P: 9 16.383 1.884 0.553 0.856 1.000 0.750 O 1.459 Q: 6 10.102 1.912 0.478 0.817 0.800 0.600 CB 1.517 6 residues pruned to eliminate duplicates R: 12 11.635 1.863 0.438 0.812 0.909 0.727 CB 1.098 S: 10 7.745 1.974 0.320 0.913 1.000 0.667 CB 0.701 T: 13 18.933 1.855 0.561 0.775 0.917 0.667 N 1.616 13 residues pruned to eliminate duplicates U: 12 11.083 1.925 0.328 0.631 0.909 0.545 CB 1.271 V: 8 6.744 1.848 0.675 0.879 0.857 0.714 CB 0.697 W: 12 3.503 1.669 0.260 0.247 0.727 0.364 CB 0.924 9 residues pruned to eliminate duplicates X: 11 5.125 1.816 0.109 0.389 0.700 0.300 CB 1.292 10 residues pruned to eliminate duplicates Y: 6 5.422 1.936 0.253 0.649 0.800 0.800 CB 1.088 Z: 14 7.814 1.878 0.345 0.394 0.923 0.462 CB 1.039 Z: 12 7.271 1.992 0.444 0.541 0.727 0.364 CB 1.006 13 residues pruned to eliminate duplicates Z: 12 3.959 1.788 0.467 0.238 0.727 0.455 CB 0.848 Z: 15 15.881 1.910 0.445 0.896 0.929 0.929 CB 1.186 16 residues pruned to eliminate duplicates Z: 15 11.115 1.810 0.640 0.404 0.857 0.429 CB 1.291 Z: 17 19.179 1.995 0.557 0.612 0.938 0.750 CB 1.481 10 residues pruned to eliminate duplicates Z: 7 3.075 1.919 -0.036 0.100 1.000 0.500 CB 1.131 Z: 8 7.331 1.994 0.113 0.527 0.857 0.857 CB 1.418 Z: 12 17.100 1.920 0.734 0.638 0.909 0.636 CB 1.496 11 residues pruned to eliminate duplicates Z: 11 22.868 2.096 0.493 0.892 1.000 0.800 CB 1.660 Z: 14 10.276 1.825 0.207 0.620 0.846 0.692 CB 1.365 Z: 9 6.473 1.965 0.283 0.592 0.875 0.750 CB 0.950 Z: 10 10.470 2.136 0.378 0.497 1.000 0.556 CB 1.189 Z: 8 5.192 1.983 0.387 0.340 0.714 0.429 CB 1.190 Z: 14 13.549 1.929 0.376 0.603 0.923 0.692 CB 1.390 Z: 11 12.159 2.082 0.351 0.749 0.800 0.500 CB 1.368 11 residues pruned to eliminate duplicates Z: 17 13.503 1.794 0.620 0.557 0.875 0.562 CB 1.256 17 residues pruned to eliminate duplicates Z: 9 9.665 2.061 0.216 0.790 1.000 0.500 CB 1.057 Z: 10 11.291 1.714 0.875 0.850 0.889 0.667 N 0.976 Z: 13 7.065 1.928 0.155 0.400 0.833 0.583 CB 1.221 11 residues pruned to eliminate duplicates Z: 6 4.090 1.888 -0.192 0.450 0.800 0.600 CB 1.577 Z: 11 18.127 1.990 0.938 0.841 0.800 0.700 N 1.386 11 residues pruned to eliminate duplicates Z: 6 5.055 2.021 -0.021 0.587 0.800 0.600 CB 1.314 Z: 12 4.089 1.655 0.167 0.375 0.636 0.545 CB 1.146 12 residues pruned to eliminate duplicates Z: 13 14.360 1.905 0.177 0.878 0.917 0.583 CB 1.463 13 residues pruned to eliminate duplicates Z: 13 23.110 1.944 0.619 0.844 1.000 0.667 CB 1.577 13 residues pruned to eliminate duplicates Z: 7 4.550 1.615 0.297 0.443 0.833 0.667 CB 1.129 Z: 13 18.831 1.965 0.619 0.795 0.917 0.500 CB 1.439 12 residues pruned to eliminate duplicates Z: 14 19.651 1.787 0.653 0.854 0.923 0.615 CB 1.475 Z: 24 10.201 1.780 0.452 0.400 0.870 0.435 CB 1.052 39 residues pruned to eliminate duplicates Z: 14 10.469 1.958 0.200 0.411 0.923 0.538 CB 1.470 11 residues pruned to eliminate duplicates Z: 13 5.056 1.846 0.181 0.327 0.667 0.500 CB 1.215 10 residues pruned to eliminate duplicates Z: 9 7.719 1.929 0.143 0.450 1.000 0.375 CB 1.303 9 residues pruned to eliminate duplicates Z: 7 3.955 1.866 0.415 0.531 0.667 0.167 CB 0.890 Z: 14 12.065 1.836 0.282 0.833 1.000 0.692 CB 1.067 Z: 14 16.432 1.827 0.464 0.888 0.846 0.769 CB 1.451 14 residues pruned to eliminate duplicates Z: 13 17.368 2.081 0.238 0.874 0.917 0.833 CB 1.545 Z: 19 15.242 1.831 0.460 0.763 0.833 0.667 CB 1.277 13 residues pruned to eliminate duplicates Z: 10 7.239 1.843 0.055 0.502 1.000 0.333 CB 1.239 10 residues pruned to eliminate duplicates Z: 9 9.393 1.867 0.086 0.855 0.875 0.750 CB 1.382 9 residues pruned to eliminate duplicates 7 1.588 1.449 0.859 0.149 0.333 0.167 N 1.113 ? Z: 7 4.604 1.515 -0.142 0.813 0.833 0.833 CB 1.322 Z: 13 6.733 1.858 0.428 0.459 0.750 0.417 CB 1.019 13 residues pruned to eliminate duplicates Z: 13 16.544 2.026 0.512 0.789 0.917 0.583 CB 1.320 11 residues pruned to eliminate duplicates Z: 11 6.392 1.696 0.325 0.669 0.800 0.500 CB 0.962 Z: 6 7.107 2.007 -0.086 0.834 1.000 1.000 CB 1.300 5 residues pruned to eliminate duplicates Z: 6 9.163 1.972 0.097 0.776 1.000 0.600 CB 1.484 7 residues pruned to eliminate duplicates Z: 11 20.052 1.978 0.580 0.885 1.000 0.700 N 1.465 13 residues pruned to eliminate duplicates Z: 15 18.862 1.830 0.510 0.876 0.929 0.714 CB 1.427 14 residues pruned to eliminate duplicates Z: 17 15.686 1.887 0.273 0.821 0.938 0.562 CB 1.318 16 residues pruned to eliminate duplicates Z: 7 11.961 2.099 0.417 0.885 1.000 0.833 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 3.459 1.778 0.151 0.371 0.571 0.571 CB 1.284 7 residues pruned to eliminate duplicates Z: 14 10.471 1.738 0.377 0.833 0.923 0.692 CB 0.986 14 residues pruned to eliminate duplicates Z: 11 5.269 1.771 -0.043 0.354 0.800 0.400 O 1.440 11 residues pruned to eliminate duplicates Z: 12 18.706 2.034 0.594 0.820 0.818 0.818 CB 1.610 12 residues pruned to eliminate duplicates Z: 11 12.864 2.161 0.250 0.404 1.000 0.700 CB 1.666 11 residues pruned to eliminate duplicates Z: 8 3.342 1.723 -0.172 0.554 0.857 0.429 CB 0.979 8 residues pruned to eliminate duplicates Z: 16 10.638 1.868 0.742 0.673 0.667 0.533 N 1.079 15 residues pruned to eliminate duplicates Z: 6 4.249 1.438 0.722 0.649 0.800 0.800 CB 0.835 Z: 12 19.535 1.870 0.572 0.901 1.000 1.000 CB 1.430 12 residues pruned to eliminate duplicates Z: 15 18.193 1.959 0.366 0.855 1.000 0.786 CB 1.341 15 residues pruned to eliminate duplicates Z: 15 9.651 2.036 0.190 0.489 0.929 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 14 17.258 2.017 0.627 0.493 0.923 0.692 N 1.592 8 residues pruned to eliminate duplicates Z: 12 7.025 1.780 0.427 0.640 0.818 0.455 CB 0.895 10 residues pruned to eliminate duplicates Z: 8 10.999 1.543 0.757 0.782 0.857 0.714 N 1.394 7 1.566 1.748 0.014 0.835 1.000 0.667 CB 0.270 ? Z: 9 4.140 1.800 0.241 0.576 0.875 0.500 CB 0.696 9 residues pruned to eliminate duplicates Z: 15 14.401 1.973 0.336 0.839 0.857 0.714 CB 1.272 15 residues pruned to eliminate duplicates Z: 13 17.246 2.035 0.326 0.907 1.000 0.833 CB 1.312 13 residues pruned to eliminate duplicates Z: 8 2.679 1.340 0.088 0.378 0.857 0.429 N 0.923 Z: 12 10.842 1.621 0.639 0.802 0.818 0.545 O 1.155 12 residues pruned to eliminate duplicates Z: 8 5.852 1.783 0.213 0.454 1.000 0.571 CB 1.071 Z: 13 15.750 1.824 0.373 0.789 0.917 0.583 CB 1.536 13 residues pruned to eliminate duplicates Z: 7 7.634 1.974 0.252 0.854 0.833 0.833 CB 1.118 7 residues pruned to eliminate duplicates Z: 11 14.797 1.990 0.551 0.762 1.000 0.900 CB 1.202 6 1.356 1.586 0.016 0.257 0.600 0.200 CB 0.829 ? Z: 8 2.424 1.718 0.611 0.495 0.714 0.286 CB 0.466 Z: 8 5.789 2.011 0.127 0.437 0.857 0.429 CB 1.203 Z: 18 12.555 1.658 0.406 0.773 0.882 0.706 CB 1.163 18 residues pruned to eliminate duplicates Z: 12 18.214 1.920 0.883 0.788 0.818 0.727 N 1.442 14 residues pruned to eliminate duplicates Z: 6 3.801 1.534 0.796 0.579 0.600 0.400 CB 0.954 Z: 7 3.473 1.742 -0.035 0.445 0.833 0.667 CB 1.070 Z: 8 8.898 1.968 0.520 0.335 0.857 0.429 O 1.572 8 residues pruned to eliminate duplicates Z: 11 17.756 1.952 0.634 0.723 1.000 0.700 CB 1.440 12 residues pruned to eliminate duplicates Z: 8 5.074 1.700 0.152 0.782 0.857 0.714 CB 0.891 Z: 10 8.120 1.713 0.485 0.476 0.778 0.667 N 1.402 11 residues pruned to eliminate duplicates Z: 12 16.787 1.971 0.392 0.886 0.909 0.909 CB 1.465 12 residues pruned to eliminate duplicates Z: 12 8.940 1.893 0.515 0.424 0.727 0.636 CB 1.399 12 residues pruned to eliminate duplicates Z: 7 3.403 1.597 0.257 0.396 0.667 0.500 CB 1.158 7 residues pruned to eliminate duplicates Z: 13 6.463 1.693 0.370 0.378 0.833 0.417 CB 1.099 Z: 6 5.529 1.901 0.064 0.547 0.800 0.600 N 1.460 3 residues pruned to eliminate duplicates Z: 15 17.608 1.937 0.318 0.815 1.000 0.857 CB 1.401 15 residues pruned to eliminate duplicates Z: 7 9.465 1.796 0.349 0.819 1.000 0.833 CB 1.209 7 residues pruned to eliminate duplicates Z: 8 6.910 2.013 0.250 0.487 0.714 0.571 N 1.473 8 residues pruned to eliminate duplicates Z: 23 10.530 1.957 0.321 0.434 0.864 0.455 CB 1.076 22 residues pruned to eliminate duplicates Z: 11 21.937 1.983 0.602 0.884 1.000 0.800 CB 1.579 11 residues pruned to eliminate duplicates Z: 14 9.426 1.704 0.483 0.611 0.769 0.769 CB 1.211 14 residues pruned to eliminate duplicates Z: 9 5.827 1.853 -0.199 0.819 1.000 0.750 CB 1.053 20 residues pruned to eliminate duplicates Z: 6 2.004 1.639 0.213 0.394 0.600 0.600 CB 0.841 Z: 9 3.158 1.671 -0.092 0.516 0.750 0.250 CB 0.966 Z: 7 3.438 1.825 0.064 0.411 0.833 0.500 O 0.953 6 1.666 1.379 0.625 0.513 0.600 0.400 CB 0.547 ? Z: 6 7.834 2.121 0.727 0.473 1.000 0.600 CB 0.983 8 residues pruned to eliminate duplicates Z: 10 3.571 1.755 0.195 0.373 0.778 0.667 CB 0.835 Z: 9 7.534 1.694 0.492 0.729 1.000 0.500 CB 0.858 Z: 25 10.219 1.862 0.108 0.500 0.750 0.625 CB 1.347 19 residues pruned to eliminate duplicates Z: 13 12.685 1.906 0.418 0.565 0.833 0.667 CB 1.526 Z: 10 8.187 1.826 0.788 0.598 1.000 0.667 CB 0.761 Z: 6 6.608 1.957 0.075 0.752 1.000 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 11 6.869 1.729 0.679 0.268 0.800 0.500 CB 1.217 11 residues pruned to eliminate duplicates Z: 13 19.862 1.976 0.829 0.632 1.000 0.583 CB 1.402 13 residues pruned to eliminate duplicates Z: 13 4.566 1.251 0.106 0.789 0.917 0.833 CB 0.806 Z: 13 4.847 1.865 0.445 0.333 0.667 0.417 CB 0.934 Z: 6 3.477 1.642 0.089 0.594 0.800 0.600 O 0.994 Z: 8 5.901 1.828 0.534 0.491 0.714 0.714 CB 1.124 7 residues pruned to eliminate duplicates Z: 23 8.586 1.867 0.048 0.384 0.818 0.409 CB 1.294 23 residues pruned to eliminate duplicates Z: 17 7.218 1.737 0.372 0.455 0.750 0.375 CB 1.057 18 residues pruned to eliminate duplicates Z: 12 10.740 1.793 0.573 0.540 0.818 0.545 CB 1.350 13 residues pruned to eliminate duplicates Z: 13 7.769 1.888 0.119 0.630 0.833 0.750 CB 1.128 13 residues pruned to eliminate duplicates Z: 14 4.715 1.642 0.418 0.170 0.615 0.385 N 1.363 Z: 10 3.152 1.543 0.348 0.471 0.667 0.556 N 0.780 6 1.947 1.719 0.284 0.612 0.600 0.600 CB 0.592 ? Z: 13 17.849 1.903 0.636 0.820 0.917 0.583 CB 1.368 13 residues pruned to eliminate duplicates Z: 20 7.112 1.886 0.199 0.260 0.789 0.263 CB 1.202 20 residues pruned to eliminate duplicates Z: 6 5.581 1.762 0.439 0.479 0.800 0.600 CB 1.257 Z: 12 9.747 1.751 0.538 0.482 0.818 0.545 CB 1.358 12 residues pruned to eliminate duplicates Z: 13 21.069 1.901 0.572 0.752 1.000 0.583 CB 1.625 20 residues pruned to eliminate duplicates Z: 12 7.378 1.801 0.547 0.390 0.727 0.273 CB 1.234 13 residues pruned to eliminate duplicates Z: 11 6.665 1.713 0.319 0.380 0.800 0.400 CB 1.325 8 residues pruned to eliminate duplicates Z: 6 5.403 1.209 0.496 0.741 1.000 0.800 O 1.076 Z: 8 5.847 1.612 0.226 0.757 1.000 0.714 CB 0.889 8 residues pruned to eliminate duplicates Z: 8 5.366 1.760 0.116 0.558 1.000 0.429 CB 0.976 8 residues pruned to eliminate duplicates 6 1.542 1.593 0.311 0.371 0.600 0.600 CB 0.632 ? Z: 13 15.906 1.942 0.465 0.901 1.000 0.667 CB 1.152 13 residues pruned to eliminate duplicates Z: 8 3.898 1.548 0.213 0.583 0.714 0.571 CB 1.015 Z: 9 6.327 2.091 0.143 0.486 1.000 0.625 CB 0.949 9 residues pruned to eliminate duplicates Z: 8 6.957 1.890 0.006 0.723 0.857 0.429 O 1.319 8 residues pruned to eliminate duplicates Z: 13 15.467 1.992 0.197 0.824 1.000 0.833 CB 1.414 12 residues pruned to eliminate duplicates Z: 7 6.487 1.706 0.147 0.661 1.000 0.667 CB 1.166 Z: 11 8.124 1.758 0.244 0.522 1.000 0.600 N 1.149 Z: 10 11.791 1.823 0.291 0.632 1.000 0.556 N 1.475 10 residues pruned to eliminate duplicates Z: 12 17.029 1.986 0.390 0.885 0.909 0.909 CB 1.478 14 residues pruned to eliminate duplicates Z: 7 7.878 1.681 0.757 0.765 0.833 0.833 CB 1.033 Z: 10 4.654 1.646 0.725 0.366 0.556 0.333 CB 1.135 Z: 7 3.821 1.335 0.365 0.473 0.833 0.500 O 1.057 Z: 13 7.563 1.722 0.383 0.648 0.917 0.583 CB 0.872 12 residues pruned to eliminate duplicates Z: 22 9.023 1.964 0.219 0.382 0.857 0.476 CB 1.088 22 residues pruned to eliminate duplicates Z: 6 3.888 1.240 0.620 0.768 1.000 0.600 N 0.683 Z: 12 15.445 1.754 0.747 0.838 1.000 0.545 CB 1.136 10 residues pruned to eliminate duplicates Z: 6 6.178 1.486 0.315 0.606 1.000 0.800 CB 1.279 Z: 10 8.875 1.873 0.319 0.602 0.778 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 7 8.461 1.974 0.158 0.656 1.000 0.667 N 1.307 7 residues pruned to eliminate duplicates Z: 6 3.669 1.520 0.183 0.572 0.800 0.600 CB 1.064 Z: 14 9.888 1.926 0.415 0.391 0.846 0.615 CB 1.335 11 residues pruned to eliminate duplicates Z: 10 11.258 1.784 0.115 0.906 1.000 1.000 CB 1.341 10 residues pruned to eliminate duplicates Z: 8 3.670 1.613 0.597 0.334 0.571 0.429 N 1.131 Z: 14 12.570 1.792 0.293 0.848 1.000 0.769 CB 1.117 14 residues pruned to eliminate duplicates Z: 13 12.758 1.811 0.562 0.796 0.833 0.417 CB 1.206 11 residues pruned to eliminate duplicates Z: 15 9.435 1.791 0.181 0.557 0.857 0.500 N 1.317 15 residues pruned to eliminate duplicates Z: 8 2.418 1.403 0.784 0.242 0.429 0.429 CB 1.148 Z: 6 4.437 1.398 0.438 0.609 0.800 0.800 CB 1.112 Z: 14 16.447 1.874 0.362 0.872 0.923 0.846 CB 1.411 14 residues pruned to eliminate duplicates Z: 7 4.275 1.647 0.030 0.656 0.833 0.667 CB 1.068 Z: 13 5.904 1.449 0.817 0.268 0.750 0.167 CB 1.124 Z: 6 8.112 1.993 0.242 0.680 0.800 0.600 CB 1.551 11 residues pruned to eliminate duplicates Z: 14 8.319 1.840 0.461 0.394 0.846 0.615 N 1.135 14 residues pruned to eliminate duplicates Z: 13 14.670 1.875 0.404 0.821 0.917 0.667 N 1.328 13 residues pruned to eliminate duplicates Z: 12 10.752 1.693 0.664 0.577 0.909 0.636 CB 1.175 13 residues pruned to eliminate duplicates Z: 8 5.761 1.855 0.268 0.322 1.000 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 5.917 1.788 0.163 0.776 1.000 1.000 CB 0.997 Z: 11 17.027 1.892 0.460 0.894 1.000 0.900 CB 1.398 11 residues pruned to eliminate duplicates Z: 13 16.753 1.790 0.448 0.841 1.000 0.833 CB 1.391 25 residues pruned to eliminate duplicates Z: 6 3.062 1.437 0.342 0.450 0.800 0.600 CB 0.934 Z: 14 6.314 1.878 0.052 0.793 0.923 0.538 CB 0.742 9 residues pruned to eliminate duplicates Z: 8 4.421 1.547 0.268 0.676 1.000 0.571 CB 0.724 Z: 9 4.054 1.725 0.104 0.336 0.875 0.500 CB 1.028 5 residues pruned to eliminate duplicates Z: 14 11.874 1.867 0.472 0.585 0.923 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 7 5.403 1.611 0.631 0.804 1.000 1.000 O 0.644 Z: 9 3.744 1.672 0.020 0.290 0.750 0.375 CB 1.310 Z: 16 13.996 1.889 0.179 0.834 0.867 0.667 CB 1.404 16 residues pruned to eliminate duplicates Z: 9 6.184 1.721 0.414 0.463 0.875 0.500 CB 1.066 9 residues pruned to eliminate duplicates Z: 7 3.536 1.675 0.166 0.547 0.833 0.333 CB 0.847 Z: 6 7.542 1.925 0.579 0.818 1.000 0.400 CB 0.842 6 residues pruned to eliminate duplicates Z: 6 4.792 1.668 0.243 0.668 0.800 0.800 CB 1.106 5 residues pruned to eliminate duplicates Z: 8 3.129 1.401 0.469 0.336 0.714 0.429 O 0.962 Z: 14 7.427 1.878 0.470 0.881 0.923 0.846 CB 0.585 9 residues pruned to eliminate duplicates Z: 8 4.097 1.338 0.505 0.395 0.714 0.286 N 1.202 Z: 14 11.633 1.783 0.462 0.816 0.923 0.769 CB 1.019 13 residues pruned to eliminate duplicates Z: 6 6.069 1.493 0.723 0.479 0.800 0.600 O 1.348 Z: 7 13.114 2.090 0.595 0.858 1.000 0.833 CB 1.183 8 residues pruned to eliminate duplicates Z: 13 11.179 1.839 0.294 0.788 1.000 0.667 CB 1.052 13 residues pruned to eliminate duplicates Z: 6 2.218 1.234 0.166 0.403 0.800 0.600 CB 0.954 Z: 20 9.476 1.781 0.388 0.436 0.737 0.474 CB 1.274 7 residues pruned to eliminate duplicates Z: 12 5.656 1.879 0.117 0.341 0.727 0.455 CB 1.329 12 residues pruned to eliminate duplicates Z: 12 6.696 1.929 0.020 0.354 0.818 0.636 CB 1.470 12 residues pruned to eliminate duplicates Z: 13 10.963 1.830 0.396 0.744 0.917 0.583 CB 1.086 13 residues pruned to eliminate duplicates Z: 6 6.834 1.608 0.239 0.590 1.000 0.600 CB 1.407 6 residues pruned to eliminate duplicates Z: 8 3.206 1.502 0.237 0.477 0.857 0.429 CB 0.779 8 residues pruned to eliminate duplicates Z: 16 4.079 1.460 0.445 0.202 0.667 0.267 N 1.066 Z: 11 4.104 1.718 -0.007 0.503 0.800 0.300 CB 0.949 Z: 9 5.551 1.657 0.655 0.403 0.625 0.500 N 1.268 Z: 10 5.216 1.527 0.348 0.429 0.889 0.444 CB 1.023 Z: 9 8.934 1.858 0.011 0.769 1.000 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 16 15.556 1.938 0.299 0.887 0.933 0.867 CB 1.232 16 residues pruned to eliminate duplicates Z: 11 9.612 1.732 0.363 0.685 0.900 0.800 CB 1.207 Z: 9 4.035 1.499 0.521 0.473 0.625 0.625 CB 1.029 Z: 10 9.546 1.709 0.105 0.777 1.000 0.778 CB 1.319 10 residues pruned to eliminate duplicates Z: 17 17.451 1.961 0.509 0.522 0.938 0.625 N 1.539 17 residues pruned to eliminate duplicates Z: 12 5.572 1.821 0.224 0.397 0.727 0.455 CB 1.155 4 residues pruned to eliminate duplicates Z: 19 9.286 1.698 0.019 0.485 0.944 0.389 CB 1.359 12 residues pruned to eliminate duplicates Z: 12 13.733 1.974 0.334 0.722 1.000 0.818 CB 1.287 12 residues pruned to eliminate duplicates Z: 6 2.233 1.708 0.922 0.538 0.800 0.600 CB 0.366 6 residues pruned to eliminate duplicates Z: 6 5.153 1.951 0.228 0.265 0.800 0.600 CB 1.572 6 residues pruned to eliminate duplicates Z: 15 20.690 1.759 0.615 0.891 1.000 0.857 CB 1.399 15 residues pruned to eliminate duplicates Z: 7 6.155 1.905 0.542 0.732 0.833 0.833 CB 0.833 7 residues pruned to eliminate duplicates Z: 6 8.970 1.748 0.636 0.783 0.800 0.400 CB 1.367 Z: 6 10.130 1.862 0.210 0.698 1.000 0.400 N 1.679 Z: 12 10.383 1.799 0.571 0.902 1.000 0.818 CB 0.790 Z: 11 12.619 1.663 0.897 0.803 0.800 0.600 CB 1.213 Z: 10 16.166 2.032 0.311 0.814 1.000 0.889 CB 1.540 10 residues pruned to eliminate duplicates Z: 6 3.715 1.549 0.488 0.297 0.800 0.400 CB 1.130 6 residues pruned to eliminate duplicates Z: 10 6.912 1.732 0.006 0.600 1.000 0.444 CB 1.202 10 residues pruned to eliminate duplicates Z: 9 5.239 1.795 0.446 0.648 1.000 0.750 CB 0.622 9 residues pruned to eliminate duplicates Z: 13 10.484 1.780 0.468 0.865 0.917 0.667 CB 0.926 Z: 9 3.644 1.566 0.366 0.294 0.750 0.500 CB 1.012 Z: 10 4.438 1.846 0.091 0.578 0.889 0.667 CB 0.767 10 residues pruned to eliminate duplicates Z: 11 11.441 1.994 0.498 0.522 0.800 0.500 CB 1.482 11 residues pruned to eliminate duplicates Z: 6 2.805 1.538 0.175 0.297 0.800 0.200 CB 1.088 Z: 6 3.855 1.294 0.812 0.559 0.800 0.600 CB 0.868 Z: 14 15.578 2.021 0.318 0.840 0.923 0.692 CB 1.311 14 residues pruned to eliminate duplicates Z: 20 16.428 1.700 0.572 0.815 0.895 0.579 CB 1.198 18 residues pruned to eliminate duplicates Z: 9 4.078 1.538 0.313 0.386 0.750 0.375 N 1.074 Z: 7 4.103 1.359 0.461 0.657 0.833 0.667 O 0.875 Z: 6 2.684 1.106 0.487 0.654 0.800 0.400 O 0.790 Z: 10 6.812 1.690 0.519 0.468 0.889 0.556 N 1.028 Z: 12 15.098 1.937 0.594 0.790 0.818 0.364 N 1.397 12 residues pruned to eliminate duplicates Z: 9 2.497 1.341 0.349 0.203 0.625 0.125 CB 1.111 Z: 9 3.704 1.335 0.698 0.567 0.750 0.500 CB 0.721 Z: 14 10.834 1.810 0.578 0.380 0.846 0.385 CB 1.413 14 residues pruned to eliminate duplicates Z: 14 3.399 1.501 0.173 0.297 0.692 0.385 CB 0.971 Z: 17 12.569 1.611 0.539 0.750 0.875 0.688 CB 1.159 17 residues pruned to eliminate duplicates Z: 6 5.495 1.499 0.499 0.621 1.000 0.800 CB 0.976 Z: 14 7.313 1.687 0.368 0.453 0.846 0.462 CB 1.091 14 residues pruned to eliminate duplicates Z: 7 5.776 1.773 0.150 0.601 0.833 0.500 CB 1.260 Z: 9 6.135 2.040 0.287 0.787 0.875 0.625 CB 0.734 9 residues pruned to eliminate duplicates Z: 8 2.328 1.959 0.161 0.128 0.571 0.429 CB 1.077 Z: 8 3.673 1.380 0.341 0.496 0.857 0.714 N 0.879 8 residues pruned to eliminate duplicates Z: 7 4.404 1.338 0.299 0.611 0.833 0.500 CB 1.118 6 1.625 1.242 -0.160 0.277 1.000 0.400 CB 0.896 ? Z: 8 5.592 1.501 0.728 0.419 0.857 0.286 CB 1.035 Z: 8 6.938 1.663 0.870 0.664 0.857 0.714 CB 0.845 Z: 15 16.158 1.923 0.349 0.827 0.857 0.643 CB 1.464 15 residues pruned to eliminate duplicates Z: 16 14.282 1.917 0.292 0.877 0.867 0.667 CB 1.247 16 residues pruned to eliminate duplicates Z: 7 7.649 1.811 0.224 0.652 1.000 0.833 CB 1.223 7 residues pruned to eliminate duplicates Z: 6 4.488 1.707 0.190 0.565 1.000 0.400 CB 0.928 Z: 18 15.299 1.793 0.371 0.656 0.941 0.765 CB 1.388 13 residues pruned to eliminate duplicates Z: 12 5.880 1.742 0.429 0.554 0.818 0.636 CB 0.826 10 residues pruned to eliminate duplicates Z: 6 3.169 1.515 0.242 0.297 0.800 0.400 CB 1.181 Z: 7 3.028 1.207 0.252 0.719 0.833 0.500 N 0.806 Z: 7 3.803 1.927 0.452 0.369 0.667 0.500 CB 0.958 7 residues pruned to eliminate duplicates Z: 6 3.505 1.647 0.264 0.294 0.800 0.400 O 1.186 Z: 12 3.971 1.614 0.612 0.047 0.636 0.182 N 1.321 Z: 6 3.404 1.228 0.597 0.459 0.800 0.400 O 1.011 Z: 11 13.017 1.934 0.339 0.844 0.900 0.700 CB 1.314 10 residues pruned to eliminate duplicates Z: 7 5.921 1.585 0.651 0.510 1.000 0.333 CB 0.914 Z: 10 5.437 1.782 0.229 0.785 0.889 0.556 CB 0.725 10 residues pruned to eliminate duplicates Z: 7 2.889 1.607 0.235 0.215 0.833 0.667 N 0.997 Z: 8 6.748 1.612 0.192 0.766 1.000 0.714 CB 1.049 8 residues pruned to eliminate duplicates Z: 6 4.907 1.956 0.075 0.493 0.800 0.600 CB 1.313 3 residues pruned to eliminate duplicates Z: 7 2.185 1.472 0.268 0.479 0.833 0.667 CB 0.586 5 residues pruned to eliminate duplicates Z: 8 4.414 1.829 0.273 0.578 0.857 0.429 CB 0.775 Z: 11 4.695 1.649 0.472 0.232 0.800 0.400 CB 1.044 Z: 9 7.218 1.729 0.672 0.914 1.000 1.000 CB 0.624 11 residues pruned to eliminate duplicates Z: 21 7.316 1.992 -0.057 0.388 0.850 0.400 CB 1.154 20 residues pruned to eliminate duplicates 6 1.831 1.163 0.210 0.330 0.800 0.400 N 0.876 ? 6 1.699 1.596 -0.307 0.171 1.000 0.200 CB 1.024 ? Z: 17 19.563 1.871 0.478 0.817 1.000 0.750 CB 1.343 20 residues pruned to eliminate duplicates Z: 8 5.157 1.915 0.069 0.611 0.857 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 7 2.538 1.591 0.410 0.321 0.500 0.167 CB 1.124 6 1.480 1.367 0.649 0.100 0.600 0.400 CB 0.815 ? Z: 7 2.399 1.355 0.133 0.250 0.833 0.500 CB 1.021 8 1.816 1.283 0.494 0.307 0.714 0.571 N 0.621 ? Z: 8 3.967 1.845 0.240 0.566 0.857 0.286 CB 0.717 8 residues pruned to eliminate duplicates Z: 7 6.172 1.982 -0.198 0.643 1.000 0.833 CB 1.387 7 residues pruned to eliminate duplicates Z: 8 6.401 1.895 0.441 0.442 0.857 0.857 CB 1.097 8 residues pruned to eliminate duplicates Z: 6 3.722 1.362 0.498 0.290 1.000 0.400 N 1.033 Z: 11 13.763 2.069 0.450 0.510 0.900 0.700 N 1.597 11 residues pruned to eliminate duplicates Z: 12 10.498 1.733 0.707 0.712 0.818 0.455 CB 1.079 12 residues pruned to eliminate duplicates Z: 24 10.862 1.947 0.385 0.347 0.826 0.391 CB 1.200 24 residues pruned to eliminate duplicates Z: 16 5.733 1.948 0.100 0.431 0.867 0.200 CB 0.856 16 residues pruned to eliminate duplicates Z: 6 2.296 1.356 -0.041 0.361 0.800 0.600 O 1.145 Z: 6 5.676 1.501 0.389 0.428 1.000 0.600 N 1.311 Z: 7 3.031 1.579 0.230 0.326 0.667 0.667 CB 1.158 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 9.682 1.655 0.766 0.490 1.000 0.800 CA 1.496 6 residues pruned to eliminate duplicates Z: 12 12.070 1.819 0.483 0.598 1.000 0.636 CB 1.228 8 residues pruned to eliminate duplicates Z: 6 3.782 1.640 0.225 0.343 1.000 0.400 CB 0.998 6 residues pruned to eliminate duplicates Z: 11 7.624 1.901 0.265 0.357 0.800 0.400 CB 1.462 11 residues pruned to eliminate duplicates Z: 10 13.529 2.011 0.583 0.577 0.889 0.778 CB 1.480 10 residues pruned to eliminate duplicates Z: 14 12.793 1.813 0.593 0.622 0.923 0.615 CB 1.186 14 residues pruned to eliminate duplicates Z: 6 4.087 1.614 0.561 0.387 0.600 0.400 O 1.362 6 residues pruned to eliminate duplicates Z: 11 15.140 2.017 0.757 0.627 0.800 0.600 CB 1.498 11 residues pruned to eliminate duplicates Z: 10 16.849 2.042 0.756 0.659 0.889 0.889 CB 1.521 10 residues pruned to eliminate duplicates Z: 12 9.921 1.943 0.165 0.574 1.000 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 12.195 2.008 0.486 0.595 0.818 0.545 CB 1.375 12 residues pruned to eliminate duplicates Z: 12 3.262 1.862 0.195 0.194 0.636 0.091 CB 1.002 11 residues pruned to eliminate duplicates Z: 6 6.147 1.419 0.596 0.616 1.000 0.600 CB 1.088 Z: 6 5.843 1.396 0.534 0.643 1.000 0.800 N 1.068 6 residues pruned to eliminate duplicates Z: 6 4.658 1.385 0.494 0.567 1.000 0.400 O 0.944 6 residues pruned to eliminate duplicates Z: 7 3.295 1.716 0.231 0.315 0.667 0.500 O 1.172 7 residues pruned to eliminate duplicates Z: 8 6.920 1.897 0.303 0.565 0.857 0.429 CB 1.159 8 residues pruned to eliminate duplicates Z: 8 9.040 1.785 0.603 0.412 1.000 0.429 CB 1.309 8 residues pruned to eliminate duplicates Z: 17 9.287 1.861 0.272 0.428 0.875 0.250 CB 1.207 16 residues pruned to eliminate duplicates Z: 7 2.241 1.335 0.250 0.261 0.667 0.500 N 1.081 7 residues pruned to eliminate duplicates Z: 10 12.652 1.933 0.675 0.671 0.778 0.556 CB 1.430 10 residues pruned to eliminate duplicates Z: 10 7.043 1.832 0.162 0.533 0.778 0.667 CB 1.372 10 residues pruned to eliminate duplicates Z: 7 8.731 1.754 0.394 0.582 1.000 0.833 N 1.347 7 residues pruned to eliminate duplicates Z: 6 2.575 1.527 0.128 0.312 1.000 0.400 CB 0.824 Z: 7 6.243 1.648 0.352 0.529 1.000 0.667 CB 1.112 13 residues pruned to eliminate duplicates Z: 11 5.937 1.793 0.359 0.127 0.900 0.500 CB 1.365 12 residues pruned to eliminate duplicates Z: 11 7.941 1.811 0.494 0.630 0.700 0.500 CB 1.173 11 residues pruned to eliminate duplicates Z: 8 5.377 1.645 0.178 0.688 0.857 0.429 CB 1.030 7 residues pruned to eliminate duplicates Z: 10 5.583 1.664 0.466 0.583 0.778 0.556 CB 0.905 8 residues pruned to eliminate duplicates Z: 10 10.798 1.737 0.512 0.844 0.889 0.556 CB 1.148 12 residues pruned to eliminate duplicates Z: 9 10.247 1.826 0.363 0.815 1.000 0.750 CB 1.107 10 residues pruned to eliminate duplicates Z: 8 8.829 1.608 0.997 0.801 0.857 0.857 CB 0.933 7 residues pruned to eliminate duplicates Z: 11 13.026 1.849 0.608 0.830 0.900 0.800 CB 1.157 10 residues pruned to eliminate duplicates Z: 11 11.841 1.844 0.567 0.825 0.800 0.800 CB 1.223 11 residues pruned to eliminate duplicates Z: 10 12.254 1.776 0.509 0.797 0.889 0.667 CB 1.323 10 residues pruned to eliminate duplicates Z: 7 6.159 1.689 0.400 0.592 0.833 0.667 CB 1.168 Z: 8 7.730 1.655 0.645 0.547 0.857 0.286 CB 1.196 7 residues pruned to eliminate duplicates Z: 9 14.336 2.062 0.775 0.538 0.875 0.500 CB 1.525 6 residues pruned to eliminate duplicates Z: 8 10.207 2.005 0.563 0.555 0.857 0.571 CB 1.361 12 residues pruned to eliminate duplicates Z: 6 10.759 2.017 0.821 0.679 0.800 0.800 CB 1.389 6 residues pruned to eliminate duplicates Z: 6 12.970 1.826 0.843 0.809 1.000 1.000 CB 1.317 6 residues pruned to eliminate duplicates Z: 8 11.562 1.970 1.088 0.480 0.857 0.429 CB 1.265 8 residues pruned to eliminate duplicates Z: 8 9.011 1.970 0.506 0.568 0.857 0.571 CB 1.254 8 residues pruned to eliminate duplicates Z: 13 7.621 1.812 0.239 0.616 1.000 0.500 CB 0.878 13 residues pruned to eliminate duplicates Z: 9 7.403 1.671 0.406 0.767 1.000 0.500 CB 0.880 10 residues pruned to eliminate duplicates Z: 8 4.606 1.812 0.319 0.690 1.000 0.429 CB 0.612 8 residues pruned to eliminate duplicates Z: 12 5.440 1.796 0.352 0.527 0.727 0.182 CB 0.905 12 residues pruned to eliminate duplicates Z: 10 7.034 1.965 0.293 0.616 0.778 0.444 CB 1.063 11 residues pruned to eliminate duplicates Z: 7 4.558 1.863 0.190 0.648 0.667 0.500 O 1.096 7 residues pruned to eliminate duplicates Z: 9 8.032 1.906 0.434 0.729 0.875 0.500 CB 0.966 9 residues pruned to eliminate duplicates Z: 10 8.353 1.950 0.388 0.696 0.889 0.556 CB 0.967 10 residues pruned to eliminate duplicates Z: 12 7.183 1.797 0.181 0.599 0.818 0.455 CB 1.134 12 residues pruned to eliminate duplicates Z: 10 8.671 1.851 0.336 0.648 0.778 0.556 CB 1.310 10 residues pruned to eliminate duplicates Z: 11 8.553 1.979 0.175 0.416 0.800 0.500 CB 1.586 17 residues pruned to eliminate duplicates Z: 8 6.654 1.699 0.262 0.646 0.857 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 12 7.968 1.959 0.256 0.342 0.727 0.364 CB 1.595 12 residues pruned to eliminate duplicates Z: 11 7.557 1.958 0.123 0.414 0.800 0.600 CB 1.487 11 residues pruned to eliminate duplicates Z: 14 9.572 1.868 0.478 0.275 0.846 0.462 CB 1.466 15 residues pruned to eliminate duplicates Z: 7 4.721 1.653 0.665 0.294 1.000 0.333 CB 0.882 7 residues pruned to eliminate duplicates 6 1.055 1.496 0.921 0.294 0.600 0.200 CB 0.344 ? Z: 8 10.972 1.973 0.057 0.752 1.000 0.714 O 1.588 8 residues pruned to eliminate duplicates Z: 14 15.824 1.989 0.298 0.868 1.000 0.692 CB 1.243 14 residues pruned to eliminate duplicates Z: 8 5.594 1.863 -0.012 0.649 0.857 0.571 N 1.167 8 residues pruned to eliminate duplicates Z: 8 6.825 2.035 -0.092 0.669 0.857 0.571 CB 1.393 8 residues pruned to eliminate duplicates Z: 16 13.660 1.958 0.315 0.780 0.867 0.667 CB 1.235 16 residues pruned to eliminate duplicates Z: 17 13.033 1.891 0.402 0.707 0.812 0.500 CB 1.253 17 residues pruned to eliminate duplicates Z: 7 9.345 2.071 0.560 0.547 0.833 0.167 N 1.353 7 residues pruned to eliminate duplicates Z: 11 13.786 1.967 0.828 0.764 0.800 0.400 CB 1.199 11 residues pruned to eliminate duplicates Z: 16 13.607 1.916 0.251 0.735 0.867 0.467 CB 1.369 16 residues pruned to eliminate duplicates Z: 12 11.880 1.959 0.690 0.621 0.818 0.545 CB 1.179 12 residues pruned to eliminate duplicates Z: 15 15.988 1.975 0.486 0.798 0.929 0.643 CB 1.208 15 residues pruned to eliminate duplicates Z: 13 13.997 1.950 0.717 0.797 0.833 0.500 CB 1.116 13 residues pruned to eliminate duplicates Z: 15 12.597 1.938 0.501 0.808 0.786 0.286 CB 1.126 15 residues pruned to eliminate duplicates Z: 18 12.626 1.833 0.471 0.759 0.824 0.471 CB 1.095 17 residues pruned to eliminate duplicates Z: 6 7.406 1.709 0.735 0.482 0.800 0.200 CA 1.421 6 residues pruned to eliminate duplicates Z: 6 8.429 1.563 0.796 0.658 1.000 0.600 CA 1.160 6 residues pruned to eliminate duplicates Z: 14 16.127 1.879 0.645 0.551 0.923 0.692 CB 1.491 14 residues pruned to eliminate duplicates Z: 15 15.444 1.922 0.471 0.587 1.000 0.786 CB 1.343 15 residues pruned to eliminate duplicates Z: 15 18.548 1.900 0.723 0.604 1.000 0.714 CB 1.371 15 residues pruned to eliminate duplicates Z: 6 4.251 1.645 0.686 0.296 0.800 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 16 14.398 1.890 0.558 0.532 0.933 0.533 CB 1.312 16 residues pruned to eliminate duplicates Z: 12 13.456 1.965 0.494 0.558 0.909 0.727 CB 1.436 12 residues pruned to eliminate duplicates Z: 14 15.392 1.957 0.559 0.563 0.923 0.846 CB 1.426 14 residues pruned to eliminate duplicates Z: 13 13.229 1.939 0.525 0.615 0.917 0.833 CB 1.264 13 residues pruned to eliminate duplicates Z: 14 6.769 1.813 0.390 0.232 0.846 0.231 CB 1.203 12 residues pruned to eliminate duplicates 6 1.812 1.281 0.207 0.412 0.800 0.400 N 0.719 ? Z: 15 12.264 1.830 0.535 0.856 1.000 0.786 CB 0.861 15 residues pruned to eliminate duplicates Z: 11 6.632 1.890 0.265 0.569 0.900 0.500 CB 0.912 5 residues pruned to eliminate duplicates Z: 14 16.075 1.883 0.476 0.856 1.000 0.692 CB 1.183 14 residues pruned to eliminate duplicates Z: 13 12.679 1.793 0.558 0.825 0.917 0.833 CB 1.079 13 residues pruned to eliminate duplicates Z: 7 6.818 2.031 0.212 0.586 0.833 0.500 CB 1.250 7 residues pruned to eliminate duplicates Z: 16 10.854 1.824 0.333 0.774 0.933 0.600 CB 0.970 16 residues pruned to eliminate duplicates Z: 11 13.059 1.898 0.388 0.824 1.000 0.500 CB 1.184 11 residues pruned to eliminate duplicates Z: 13 15.918 1.951 0.490 0.784 1.000 0.667 CB 1.231 13 residues pruned to eliminate duplicates Z: 17 9.124 1.793 0.262 0.642 0.875 0.375 CB 1.009 17 residues pruned to eliminate duplicates Z: 18 13.311 1.911 0.222 0.757 0.941 0.588 CB 1.168 18 residues pruned to eliminate duplicates Z: 19 14.062 1.854 0.397 0.745 0.889 0.500 CB 1.156 19 residues pruned to eliminate duplicates Z: 19 7.791 1.776 0.244 0.567 0.722 0.389 CB 1.078 19 residues pruned to eliminate duplicates Z: 19 14.016 1.825 0.321 0.726 0.944 0.556 CB 1.184 20 residues pruned to eliminate duplicates Z: 13 12.250 1.832 0.474 0.780 0.917 0.667 CB 1.116 13 residues pruned to eliminate duplicates Z: 6 4.582 1.571 0.248 0.444 1.000 0.800 O 1.107 6 residues pruned to eliminate duplicates Z: 20 7.817 1.921 0.174 0.278 0.842 0.368 CB 1.213 20 residues pruned to eliminate duplicates Z: 6 2.408 1.353 0.655 0.317 0.800 0.400 N 0.736 Z: 8 3.458 1.906 0.208 0.119 0.857 0.429 CB 1.069 8 residues pruned to eliminate duplicates Z: 11 5.651 1.958 -0.022 0.271 0.900 0.300 CB 1.344 11 residues pruned to eliminate duplicates Z: 14 6.404 1.964 0.218 0.270 0.846 0.538 CB 1.139 20 residues pruned to eliminate duplicates Z: 8 3.265 1.701 0.021 0.478 0.857 0.286 CB 0.847 8 residues pruned to eliminate duplicates Z: 13 4.374 1.708 0.312 0.328 0.750 0.417 CB 0.907 13 residues pruned to eliminate duplicates Z: 10 8.138 2.035 0.260 0.461 0.889 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 19 21.293 1.794 0.565 0.787 1.000 0.556 N 1.389 19 residues pruned to eliminate duplicates Z: 16 20.854 2.012 0.413 0.853 1.000 0.600 CB 1.400 16 residues pruned to eliminate duplicates Z: 14 14.372 2.002 0.389 0.774 0.846 0.538 CB 1.330 14 residues pruned to eliminate duplicates Z: 16 13.713 1.979 0.261 0.697 0.867 0.733 CB 1.368 16 residues pruned to eliminate duplicates Z: 16 18.535 2.022 0.471 0.811 0.933 0.667 CB 1.315 16 residues pruned to eliminate duplicates Z: 15 11.886 1.948 0.428 0.609 0.786 0.571 CB 1.311 15 residues pruned to eliminate duplicates Z: 17 16.321 1.971 0.388 0.804 0.938 0.688 CB 1.220 17 residues pruned to eliminate duplicates Z: 19 12.456 1.853 0.192 0.665 0.889 0.556 CB 1.283 19 residues pruned to eliminate duplicates Z: 15 13.410 1.952 0.198 0.690 0.857 0.643 CB 1.502 15 residues pruned to eliminate duplicates Z: 16 15.798 2.020 0.302 0.802 0.867 0.667 CB 1.374 16 residues pruned to eliminate duplicates Z: 18 12.527 1.941 0.350 0.754 0.824 0.647 CB 1.123 18 residues pruned to eliminate duplicates Z: 17 16.681 1.988 0.345 0.780 0.938 0.750 CB 1.300 17 residues pruned to eliminate duplicates Z: 25 14.595 1.762 0.323 0.679 0.875 0.667 CB 1.238 18 residues pruned to eliminate duplicates Z: 16 18.712 1.912 0.421 0.881 1.000 0.867 CB 1.288 16 residues pruned to eliminate duplicates Z: 22 12.546 1.738 0.319 0.665 0.857 0.619 CB 1.197 22 residues pruned to eliminate duplicates Z: 16 19.027 2.053 0.437 0.656 1.000 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 14 20.678 1.948 0.711 0.769 0.923 0.692 CB 1.469 14 residues pruned to eliminate duplicates Z: 14 17.935 1.975 0.378 0.693 0.923 0.769 CB 1.660 14 residues pruned to eliminate duplicates Z: 16 19.703 2.036 0.514 0.680 1.000 0.867 CB 1.398 16 residues pruned to eliminate duplicates Z: 13 19.461 1.909 0.551 0.752 0.917 0.667 O 1.653 13 residues pruned to eliminate duplicates Z: 12 21.637 2.137 0.679 0.668 1.000 0.545 CB 1.557 12 residues pruned to eliminate duplicates Z: 14 21.787 2.099 0.911 0.689 0.923 0.692 CB 1.372 14 residues pruned to eliminate duplicates Z: 16 24.039 2.051 0.806 0.683 1.000 0.600 CB 1.416 15 residues pruned to eliminate duplicates Z: 13 19.580 1.928 0.842 0.680 0.917 0.583 CB 1.472 13 residues pruned to eliminate duplicates Z: 25 17.515 1.909 0.422 0.523 0.917 0.417 CB 1.405 25 residues pruned to eliminate duplicates Z: 17 16.592 2.058 0.474 0.585 0.938 0.562 CB 1.344 17 residues pruned to eliminate duplicates Z: 15 23.439 2.048 0.687 0.695 1.000 0.571 CB 1.518 15 residues pruned to eliminate duplicates Z: 16 19.764 2.063 0.556 0.670 0.933 0.667 CB 1.456 16 residues pruned to eliminate duplicates Z: 25 17.529 1.961 0.482 0.550 0.875 0.500 CB 1.339 25 residues pruned to eliminate duplicates Z: 26 17.254 1.925 0.479 0.523 0.880 0.560 CB 1.347 16 residues pruned to eliminate duplicates Z: 8 6.438 1.739 0.596 0.270 0.857 0.429 CB 1.328 8 residues pruned to eliminate duplicates Z: 13 17.432 2.122 0.406 0.545 0.917 0.583 CB 1.761 13 residues pruned to eliminate duplicates Z: 14 16.531 2.088 0.571 0.492 0.846 0.692 N 1.665 14 residues pruned to eliminate duplicates Z: 18 12.782 1.973 0.440 0.406 0.765 0.529 CB 1.574 18 residues pruned to eliminate duplicates Z: 15 12.788 1.958 0.454 0.556 0.786 0.500 N 1.447 15 residues pruned to eliminate duplicates Z: 22 23.120 1.961 0.544 0.697 0.952 0.762 CB 1.462 20 residues pruned to eliminate duplicates Z: 14 18.857 2.045 0.321 0.886 1.000 0.846 CB 1.396 14 residues pruned to eliminate duplicates Z: 21 18.193 1.954 0.381 0.614 0.900 0.700 N 1.504 21 residues pruned to eliminate duplicates Z: 15 18.443 1.984 0.302 0.869 1.000 0.929 CB 1.393 15 residues pruned to eliminate duplicates Z: 26 21.818 1.973 0.533 0.659 0.920 0.640 CB 1.354 26 residues pruned to eliminate duplicates Z: 13 18.632 2.082 0.332 0.895 1.000 0.917 CB 1.390 13 residues pruned to eliminate duplicates Z: 21 22.570 2.050 0.548 0.691 0.900 0.750 CB 1.483 23 residues pruned to eliminate duplicates Z: 14 20.566 2.076 0.382 0.897 1.000 0.923 CB 1.423 14 residues pruned to eliminate duplicates Z: 20 24.877 2.040 0.568 0.678 0.947 0.737 CB 1.598 20 residues pruned to eliminate duplicates Z: 14 19.481 2.078 0.198 0.872 1.000 0.923 CB 1.582 14 residues pruned to eliminate duplicates Z: 22 19.384 1.902 0.517 0.711 0.952 0.762 CB 1.272 22 residues pruned to eliminate duplicates Z: 18 18.884 1.909 0.390 0.822 1.000 0.824 CB 1.306 17 residues pruned to eliminate duplicates Z: 19 18.712 1.815 0.476 0.817 0.944 0.667 CB 1.324 19 residues pruned to eliminate duplicates Z: 19 14.865 1.812 0.458 0.727 0.833 0.667 CB 1.296 19 residues pruned to eliminate duplicates Z: 20 18.410 1.892 0.501 0.666 0.895 0.579 CB 1.425 20 residues pruned to eliminate duplicates Z: 19 22.030 1.844 0.613 0.808 0.944 0.778 CB 1.413 18 residues pruned to eliminate duplicates Z: 18 20.977 1.866 0.575 0.810 0.941 0.647 CB 1.405 18 residues pruned to eliminate duplicates Z: 19 15.302 1.873 0.421 0.474 0.944 0.611 CB 1.474 19 residues pruned to eliminate duplicates Z: 15 11.129 1.850 0.359 0.574 0.857 0.714 CB 1.285 15 residues pruned to eliminate duplicates Z: 19 12.198 1.798 0.463 0.545 0.722 0.556 CB 1.448 19 residues pruned to eliminate duplicates Z: 16 11.178 1.965 0.504 0.527 0.800 0.600 CB 1.188 16 residues pruned to eliminate duplicates Z: 13 15.589 2.010 0.659 0.615 0.833 0.750 CB 1.452 13 residues pruned to eliminate duplicates Z: 14 15.240 1.941 0.365 0.610 1.000 0.692 CB 1.437 14 residues pruned to eliminate duplicates Z: 14 13.885 1.956 0.478 0.601 0.923 0.846 CB 1.311 14 residues pruned to eliminate duplicates Z: 16 12.928 1.920 0.434 0.476 0.867 0.467 CB 1.433 16 residues pruned to eliminate duplicates Z: 15 15.956 1.925 0.639 0.508 0.929 0.643 CB 1.444 15 residues pruned to eliminate duplicates Z: 15 17.536 1.910 0.596 0.600 1.000 0.786 CB 1.398 15 residues pruned to eliminate duplicates Z: 13 19.503 1.990 0.496 0.686 1.000 0.833 CB 1.595 13 residues pruned to eliminate duplicates Z: 6 3.715 1.419 0.852 0.214 0.800 0.200 O 1.108 Z: 7 5.158 1.710 0.349 0.478 0.833 0.167 O 1.120 Z: 11 16.895 1.810 0.414 0.854 1.000 1.000 N 1.542 11 residues pruned to eliminate duplicates Z: 11 17.587 1.765 0.642 0.869 1.000 0.900 O 1.401 15 residues pruned to eliminate duplicates Z: 14 18.011 1.628 0.833 0.842 1.000 0.769 N 1.248 15 residues pruned to eliminate duplicates Z: 12 16.771 1.788 0.557 0.883 1.000 0.909 N 1.313 12 residues pruned to eliminate duplicates Z: 9 10.902 1.941 0.495 0.637 0.875 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 9 12.085 1.913 0.495 0.683 0.875 0.875 N 1.443 9 residues pruned to eliminate duplicates Z: 9 11.503 1.918 0.444 0.606 0.875 0.875 CB 1.516 9 residues pruned to eliminate duplicates Z: 10 12.794 1.849 0.681 0.658 0.889 0.667 N 1.332 10 residues pruned to eliminate duplicates Z: 11 16.684 1.793 0.761 0.839 1.000 0.800 N 1.248 10 residues pruned to eliminate duplicates Z: 12 15.921 1.803 0.545 0.860 0.909 0.727 N 1.394 11 residues pruned to eliminate duplicates Z: 12 18.702 1.864 0.782 0.879 0.909 0.727 N 1.354 12 residues pruned to eliminate duplicates Z: 10 8.849 1.961 -0.005 0.456 1.000 0.556 CB 1.581 20 residues pruned to eliminate duplicates Z: 6 5.093 2.091 0.320 0.384 1.000 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 11 5.275 1.807 0.078 0.314 0.900 0.500 CB 1.169 11 residues pruned to eliminate duplicates Z: 9 4.703 1.832 0.476 0.183 0.625 0.500 CB 1.439 Z: 17 15.760 1.930 0.235 0.761 0.938 0.750 CB 1.398 17 residues pruned to eliminate duplicates Z: 24 19.348 1.894 0.404 0.636 0.957 0.696 CB 1.396 27 residues pruned to eliminate duplicates Z: 15 18.699 1.821 0.339 0.895 1.000 0.857 CB 1.469 15 residues pruned to eliminate duplicates Z: 22 17.748 1.973 0.300 0.672 0.905 0.714 CB 1.423 22 residues pruned to eliminate duplicates Z: 18 17.201 2.067 0.223 0.671 0.941 0.529 CB 1.498 18 residues pruned to eliminate duplicates Z: 16 20.455 1.975 0.517 0.794 1.000 0.733 CB 1.361 16 residues pruned to eliminate duplicates Z: 13 17.063 2.010 0.346 0.786 1.000 0.667 CB 1.416 13 residues pruned to eliminate duplicates Z: 14 15.836 1.897 0.477 0.832 0.923 0.769 CB 1.276 14 residues pruned to eliminate duplicates Z: 12 13.090 1.870 0.502 0.668 0.909 0.727 CB 1.323 20 residues pruned to eliminate duplicates Z: 14 15.315 1.869 0.631 0.788 0.846 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 12 18.537 2.005 0.601 0.902 0.909 0.818 CB 1.365 13 residues pruned to eliminate duplicates Z: 15 16.723 1.793 0.596 0.850 0.857 0.786 CB 1.349 15 residues pruned to eliminate duplicates Z: 14 16.231 1.872 0.583 0.797 0.923 0.692 CB 1.269 14 residues pruned to eliminate duplicates Z: 14 19.035 1.925 0.399 0.901 1.000 0.615 CB 1.399 14 residues pruned to eliminate duplicates Z: 16 10.945 1.923 0.130 0.390 0.933 0.400 CB 1.565 15 residues pruned to eliminate duplicates Z: 17 10.308 1.866 0.313 0.372 0.812 0.500 CB 1.485 17 residues pruned to eliminate duplicates Z: 11 12.179 2.145 0.291 0.424 1.000 0.500 CB 1.505 11 residues pruned to eliminate duplicates Z: 13 10.950 2.079 0.310 0.379 0.833 0.500 CB 1.584 13 residues pruned to eliminate duplicates Z: 12 12.495 2.142 0.264 0.432 0.909 0.455 CB 1.641 12 residues pruned to eliminate duplicates Z: 15 9.016 1.956 0.195 0.402 0.857 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 16 11.126 1.939 0.292 0.433 0.800 0.400 CB 1.537 16 residues pruned to eliminate duplicates Z: 13 13.449 2.064 0.262 0.456 1.000 0.583 CB 1.559 13 residues pruned to eliminate duplicates Z: 14 11.525 1.973 0.378 0.253 1.000 0.538 CB 1.561 14 residues pruned to eliminate duplicates Z: 14 9.668 2.029 0.298 0.345 0.846 0.462 CB 1.425 14 residues pruned to eliminate duplicates Z: 16 10.790 1.865 0.485 0.285 0.933 0.467 CB 1.373 16 residues pruned to eliminate duplicates Z: 7 5.549 1.670 0.034 0.582 0.833 0.167 C 1.454 Z: 12 8.051 1.804 0.247 0.732 0.909 0.727 CB 0.963 20 residues pruned to eliminate duplicates Z: 13 13.021 1.742 0.548 0.840 0.917 0.833 CB 1.135 14 residues pruned to eliminate duplicates Z: 8 11.222 1.923 0.279 0.882 1.000 1.000 CB 1.248 7 residues pruned to eliminate duplicates Z: 7 13.298 1.995 0.545 0.877 1.000 1.000 CB 1.280 7 residues pruned to eliminate duplicates Z: 10 10.629 1.889 0.468 0.636 0.778 0.444 CB 1.445 9 residues pruned to eliminate duplicates Z: 11 11.314 1.873 0.488 0.862 1.000 0.800 CB 0.942 11 residues pruned to eliminate duplicates Z: 6 5.299 1.833 0.590 0.674 0.800 0.400 CB 0.866 6 residues pruned to eliminate duplicates Z: 8 6.633 1.737 0.926 0.609 0.857 0.571 CB 0.788 8 residues pruned to eliminate duplicates Z: 8 5.682 1.711 0.532 0.597 0.857 0.429 CB 0.872 8 residues pruned to eliminate duplicates Z: 8 6.608 1.649 0.666 0.716 0.857 0.571 CB 0.872 8 residues pruned to eliminate duplicates Z: 6 6.132 1.612 0.693 0.567 0.800 0.000 CB 1.177 4 residues pruned to eliminate duplicates Z: 16 15.227 1.760 0.387 0.678 0.933 0.733 O 1.465 16 residues pruned to eliminate duplicates Z: 21 9.500 1.935 0.053 0.541 0.800 0.550 CB 1.252 13 residues pruned to eliminate duplicates Z: 12 12.313 1.885 0.382 0.826 0.818 0.727 CB 1.313 12 residues pruned to eliminate duplicates Z: 12 12.282 1.862 0.464 0.602 0.909 0.818 CB 1.355 12 residues pruned to eliminate duplicates Z: 11 13.272 1.975 0.378 0.622 1.000 0.600 CB 1.374 21 residues pruned to eliminate duplicates Z: 13 14.461 1.837 0.623 0.777 0.833 0.583 CB 1.316 13 residues pruned to eliminate duplicates Z: 14 16.076 1.882 0.398 0.781 1.000 0.769 CB 1.322 15 residues pruned to eliminate duplicates Z: 15 15.969 1.827 0.335 0.852 0.929 0.786 CB 1.394 16 residues pruned to eliminate duplicates Z: 15 14.531 1.832 0.169 0.830 0.929 0.857 CB 1.468 15 residues pruned to eliminate duplicates Z: 16 14.210 1.864 0.407 0.705 0.867 0.800 CB 1.340 16 residues pruned to eliminate duplicates Z: 24 14.680 1.873 0.309 0.630 0.870 0.696 CB 1.271 14 residues pruned to eliminate duplicates Z: 14 15.268 1.848 0.296 0.820 0.923 0.692 CB 1.452 14 residues pruned to eliminate duplicates Z: 11 5.179 1.864 0.195 0.356 0.800 0.500 CB 1.074 8 residues pruned to eliminate duplicates Z: 16 21.899 2.005 0.631 0.859 0.867 0.800 N 1.468 23 residues pruned to eliminate duplicates Z: 14 12.733 1.974 0.311 0.787 0.923 0.462 CB 1.149 14 residues pruned to eliminate duplicates Z: 15 13.892 1.974 0.507 0.701 0.857 0.571 CB 1.213 15 residues pruned to eliminate duplicates Z: 15 12.743 1.776 0.650 0.609 0.929 0.429 N 1.129 15 residues pruned to eliminate duplicates Z: 11 7.706 1.940 0.650 0.596 0.600 0.600 N 1.158 11 residues pruned to eliminate duplicates Z: 15 11.606 1.880 0.397 0.692 0.857 0.571 N 1.156 15 residues pruned to eliminate duplicates Z: 14 18.851 2.069 0.535 0.769 0.846 0.615 N 1.533 14 residues pruned to eliminate duplicates Z: 13 14.598 1.999 0.672 0.759 0.833 0.750 CB 1.202 13 residues pruned to eliminate duplicates Z: 15 13.814 1.983 0.853 0.636 0.714 0.286 N 1.238 15 residues pruned to eliminate duplicates Z: 17 11.473 1.943 0.574 0.570 0.750 0.562 CB 1.169 17 residues pruned to eliminate duplicates Z: 16 19.330 2.063 0.518 0.697 0.933 0.867 CB 1.427 13 residues pruned to eliminate duplicates Z: 14 15.848 2.054 0.664 0.761 0.846 0.615 CB 1.205 14 residues pruned to eliminate duplicates Z: 10 9.504 1.941 0.444 0.569 0.778 0.444 CB 1.359 10 residues pruned to eliminate duplicates Z: 17 13.453 2.043 0.359 0.598 0.812 0.375 CB 1.358 17 residues pruned to eliminate duplicates Z: 12 12.870 2.073 0.321 0.691 1.000 0.545 CB 1.190 13 residues pruned to eliminate duplicates Z: 12 12.048 1.951 0.448 0.718 1.000 0.364 CB 1.055 12 residues pruned to eliminate duplicates Z: 12 11.416 2.052 0.236 0.705 1.000 0.455 CB 1.126 12 residues pruned to eliminate duplicates Z: 12 13.523 2.088 0.403 0.742 1.000 0.636 CB 1.121 12 residues pruned to eliminate duplicates Z: 10 16.338 2.193 0.477 0.851 0.889 0.667 CB 1.400 10 residues pruned to eliminate duplicates Z: 10 15.636 2.159 0.472 0.882 0.889 0.667 CB 1.335 10 residues pruned to eliminate duplicates Z: 12 12.145 2.032 0.463 0.687 1.000 0.636 CB 1.037 12 residues pruned to eliminate duplicates Z: 12 16.724 2.096 0.612 0.752 1.000 0.727 CB 1.192 12 residues pruned to eliminate duplicates Z: 14 19.192 1.992 0.396 0.768 1.000 0.846 CB 1.510 13 residues pruned to eliminate duplicates Z: 9 13.902 2.008 0.522 0.691 0.875 0.750 CB 1.544 9 residues pruned to eliminate duplicates Z: 8 4.527 1.932 0.172 0.344 0.714 0.429 CB 1.253 9 residues pruned to eliminate duplicates Z: 13 20.870 1.948 0.541 0.836 0.917 0.667 CB 1.639 13 residues pruned to eliminate duplicates Z: 11 10.330 2.051 0.280 0.612 0.800 0.400 CB 1.398 11 residues pruned to eliminate duplicates Z: 14 17.503 2.016 0.296 0.755 1.000 0.769 CB 1.481 14 residues pruned to eliminate duplicates Z: 14 18.990 2.002 0.501 0.707 0.923 0.615 CB 1.574 14 residues pruned to eliminate duplicates Z: 15 20.041 1.964 0.473 0.715 0.929 0.857 CB 1.642 13 residues pruned to eliminate duplicates Z: 13 18.262 1.881 0.525 0.761 1.000 0.833 CB 1.458 13 residues pruned to eliminate duplicates Z: 15 19.730 2.009 0.384 0.703 0.929 0.857 CB 1.697 15 residues pruned to eliminate duplicates Z: 12 23.988 2.066 0.613 0.843 0.909 0.818 CB 1.777 15 residues pruned to eliminate duplicates Z: 11 11.700 1.897 0.655 0.679 0.800 0.600 CB 1.250 11 residues pruned to eliminate duplicates Z: 11 14.078 1.921 0.544 0.781 0.900 0.600 CB 1.301 11 residues pruned to eliminate duplicates Z: 12 17.000 1.867 0.685 0.839 1.000 0.727 CB 1.217 19 residues pruned to eliminate duplicates Z: 10 13.037 1.930 0.596 0.689 0.889 0.556 CB 1.334 10 residues pruned to eliminate duplicates Z: 11 14.813 1.929 0.730 0.699 0.900 0.800 CB 1.301 12 residues pruned to eliminate duplicates Z: 10 14.391 1.831 0.602 0.758 1.000 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 9 8.945 1.931 0.453 0.543 0.875 0.625 N 1.235 18 residues pruned to eliminate duplicates Z: 10 6.895 1.792 0.598 0.534 0.778 0.667 N 0.998 10 residues pruned to eliminate duplicates Z: 8 3.344 1.748 0.302 0.205 0.714 0.143 O 1.103 Z: 15 6.267 1.740 0.005 0.330 0.786 0.214 N 1.469 14 residues pruned to eliminate duplicates Z: 7 7.673 1.902 0.104 0.429 1.000 0.333 CB 1.606 7 residues pruned to eliminate duplicates Z: 11 9.601 1.870 0.273 0.425 0.900 0.600 CB 1.532 25 residues pruned to eliminate duplicates Z: 8 10.632 1.420 0.908 0.825 1.000 0.571 N 1.120 8 residues pruned to eliminate duplicates Z: 14 7.619 1.779 0.336 0.341 0.846 0.385 CB 1.249 14 residues pruned to eliminate duplicates Z: 12 9.948 1.818 0.273 0.439 0.909 0.545 CB 1.520 12 residues pruned to eliminate duplicates Z: 7 7.383 1.526 0.607 0.639 0.833 0.500 N 1.294 7 residues pruned to eliminate duplicates Z: 9 8.054 1.774 0.509 0.588 0.750 0.375 CB 1.302 9 residues pruned to eliminate duplicates Z: 11 5.596 1.844 0.261 0.294 0.700 0.400 N 1.370 8 residues pruned to eliminate duplicates Z: 6 3.192 1.730 0.266 0.295 0.600 0.200 N 1.365 6 residues pruned to eliminate duplicates Z: 11 7.728 1.877 0.154 0.446 0.800 0.600 N 1.490 11 residues pruned to eliminate duplicates Z: 13 5.718 1.831 0.246 0.334 0.750 0.250 N 1.156 13 residues pruned to eliminate duplicates Z: 6 3.385 1.914 0.669 0.161 0.600 0.000 CB 1.195 6 residues pruned to eliminate duplicates Z: 18 16.339 1.900 0.683 0.561 0.765 0.235 CB 1.528 18 residues pruned to eliminate duplicates Z: 15 16.650 1.943 0.683 0.647 0.857 0.571 CB 1.384 15 residues pruned to eliminate duplicates Z: 20 13.791 1.786 0.543 0.474 0.842 0.421 CB 1.400 20 residues pruned to eliminate duplicates Z: 18 15.854 1.902 0.722 0.500 0.824 0.353 CB 1.426 18 residues pruned to eliminate duplicates Z: 14 13.049 1.899 0.424 0.584 0.769 0.385 CB 1.604 14 residues pruned to eliminate duplicates Z: 12 18.248 2.112 0.390 0.730 0.909 0.636 CB 1.676 12 residues pruned to eliminate duplicates Z: 18 12.696 1.933 0.487 0.478 0.765 0.353 CB 1.433 18 residues pruned to eliminate duplicates Z: 18 14.695 1.814 0.602 0.585 0.824 0.471 N 1.373 18 residues pruned to eliminate duplicates Z: 14 18.262 2.038 0.526 0.742 0.846 0.462 CB 1.550 14 residues pruned to eliminate duplicates Z: 16 12.930 1.969 0.364 0.625 0.733 0.400 N 1.507 16 residues pruned to eliminate duplicates Z: 19 15.627 1.841 0.475 0.543 0.889 0.444 CB 1.463 19 residues pruned to eliminate duplicates 532 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 8 E: 21 F: 7 G: 7 H: 8 I: 10 J: 12 K: 10 L: 11 M: 13 N: 11 O: 8 P: 9 Q: 12 R: 13 S: 17 T: 13 U: 19 V: 24 W: 26 X: 26 Y: 20 Z: 19 Z: 16 Z: 24 Z: 14 Z: 15 Z: 24 Z: 19 Z: 12 Z: 12 Z: 12 Z: 16 Z: 16 Z: 6 CC for partial structure against native data = 19.64 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.511, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.577, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.626, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4271 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 946 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.891 1.920 0.393 0.733 1.000 0.636 CB 1.269 B: 11 19.967 1.940 0.568 0.845 1.000 0.900 O 1.544 C: 11 19.711 2.029 0.318 0.773 1.000 0.600 CB 1.831 D: 11 22.324 1.956 0.638 0.856 1.000 0.900 O 1.625 11 residues pruned to eliminate duplicates E: 8 7.599 1.667 0.546 0.535 0.857 0.571 N 1.256 F: 13 10.119 1.826 0.452 0.775 0.833 0.833 CB 1.036 13 residues pruned to eliminate duplicates G: 12 9.241 1.822 0.390 0.562 0.909 0.636 CB 1.140 H: 9 7.791 1.783 0.218 0.887 1.000 1.000 CB 0.914 I: 15 14.326 1.918 0.201 0.861 0.929 0.714 CB 1.315 J: 13 13.720 2.016 0.568 0.860 0.917 0.667 CB 1.005 K: 10 16.766 1.808 0.540 0.855 1.000 0.667 O 1.481 10 residues pruned to eliminate duplicates L: 13 16.984 1.903 0.344 0.816 0.917 0.833 CB 1.588 13 residues pruned to eliminate duplicates M: 13 21.226 1.856 0.666 0.879 0.917 0.833 CB 1.569 11 residues pruned to eliminate duplicates N: 11 22.696 2.119 0.328 0.875 1.000 0.900 CB 1.855 12 residues pruned to eliminate duplicates O: 6 2.662 1.895 -0.012 0.670 0.600 0.600 CB 0.905 6 residues pruned to eliminate duplicates P: 13 12.820 1.983 0.484 0.561 0.917 0.500 CB 1.292 Q: 10 18.032 1.899 0.569 0.823 1.000 0.556 O 1.525 10 residues pruned to eliminate duplicates R: 14 9.384 1.860 0.152 0.358 0.923 0.385 O 1.534 S: 15 10.152 1.817 0.012 0.842 1.000 0.714 CB 1.100 14 residues pruned to eliminate duplicates T: 10 11.747 1.942 0.431 0.870 0.889 0.778 CB 1.156 10 residues pruned to eliminate duplicates U: 7 6.205 1.779 0.696 0.817 0.833 0.833 N 0.765 7 residues pruned to eliminate duplicates V: 9 7.770 1.779 0.586 0.387 0.875 0.500 CB 1.254 W: 7 8.542 1.839 0.504 0.845 1.000 1.000 CB 0.938 X: 10 7.026 1.742 0.264 0.443 0.889 0.556 CB 1.268 Y: 13 19.380 1.900 0.403 0.871 1.000 0.833 CB 1.531 12 residues pruned to eliminate duplicates Z: 13 8.587 1.829 0.396 0.359 0.833 0.250 CB 1.357 Z: 10 8.659 2.010 0.640 0.688 0.778 0.333 CB 0.948 Z: 7 11.656 1.877 0.688 0.892 1.000 1.000 CB 1.079 Z: 10 12.186 1.943 0.834 0.623 0.889 0.556 CB 1.142 Z: 8 11.950 1.856 0.297 0.754 1.000 0.714 O 1.496 Z: 6 3.072 1.999 0.464 0.330 0.400 0.400 CB 1.413 Z: 10 2.660 1.613 0.098 0.246 0.556 0.222 CB 1.208 Z: 15 15.218 1.801 0.293 0.810 0.929 0.857 CB 1.436 Z: 11 20.293 2.023 0.417 0.872 1.000 0.900 CB 1.631 11 residues pruned to eliminate duplicates Z: 8 15.926 2.055 0.742 0.841 1.000 0.429 CB 1.254 7 residues pruned to eliminate duplicates Z: 12 8.776 1.700 0.350 0.612 0.909 0.727 CB 1.141 Z: 8 5.528 1.734 0.335 0.730 1.000 0.857 CB 0.734 8 residues pruned to eliminate duplicates Z: 13 16.951 1.756 0.806 0.725 1.000 0.667 CB 1.259 12 residues pruned to eliminate duplicates Z: 12 12.493 1.862 0.508 0.802 0.909 0.636 CB 1.134 Z: 10 4.568 1.783 0.076 0.857 1.000 0.667 CB 0.585 Z: 12 7.494 1.928 0.102 0.439 0.818 0.455 CB 1.385 13 residues pruned to eliminate duplicates Z: 14 13.453 1.921 0.343 0.714 0.923 0.462 CB 1.290 Z: 12 19.064 2.047 0.554 0.729 1.000 0.909 CB 1.469 12 residues pruned to eliminate duplicates Z: 8 11.342 1.901 0.563 0.472 1.000 0.286 CB 1.485 10 residues pruned to eliminate duplicates Z: 11 10.040 1.810 0.200 0.826 1.000 0.800 CB 1.103 11 residues pruned to eliminate duplicates Z: 10 8.033 2.015 -0.020 0.721 1.000 0.556 CB 1.110 Z: 10 8.550 1.753 0.394 0.803 0.889 0.778 CB 1.007 Z: 10 6.121 1.865 -0.015 0.524 0.889 0.444 CB 1.220 Z: 9 8.684 1.870 0.009 0.809 1.000 0.875 CB 1.244 9 residues pruned to eliminate duplicates Z: 7 2.841 1.602 0.612 0.498 0.833 0.500 CB 0.540 Z: 11 14.532 2.004 0.556 0.577 0.900 0.900 CB 1.520 9 residues pruned to eliminate duplicates Z: 6 6.900 1.691 0.630 0.482 0.800 0.400 O 1.424 Z: 10 7.291 1.937 0.357 0.582 0.778 0.556 CB 1.099 Z: 11 17.708 1.806 0.670 0.846 1.000 0.700 N 1.380 8 residues pruned to eliminate duplicates Z: 8 10.940 1.803 0.746 0.802 1.000 0.429 CB 1.009 8 residues pruned to eliminate duplicates Z: 10 11.484 1.953 0.265 0.841 1.000 0.778 CB 1.155 Z: 16 11.765 1.729 0.214 0.737 0.867 0.667 O 1.350 15 residues pruned to eliminate duplicates Z: 8 6.646 1.813 0.133 0.703 1.000 0.857 CB 1.017 Z: 11 20.412 1.891 0.659 0.838 1.000 0.700 O 1.538 11 residues pruned to eliminate duplicates Z: 11 4.131 1.804 0.227 0.212 0.700 0.300 CB 1.184 Z: 17 18.131 1.719 0.699 0.795 1.000 0.750 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 6.749 1.809 0.284 0.605 0.750 0.625 CB 1.240 Z: 12 13.158 1.864 0.230 0.920 1.000 1.000 CB 1.218 12 residues pruned to eliminate duplicates Z: 12 9.972 1.957 0.177 0.884 1.000 0.909 CB 0.943 12 residues pruned to eliminate duplicates Z: 12 17.741 1.906 0.672 0.884 0.909 0.818 CB 1.334 12 residues pruned to eliminate duplicates Z: 6 3.930 1.559 0.219 0.439 0.800 0.800 CB 1.231 Z: 15 14.432 1.937 0.619 0.562 0.857 0.500 N 1.351 11 residues pruned to eliminate duplicates Z: 14 17.315 1.793 0.439 0.861 0.923 0.769 CB 1.481 12 residues pruned to eliminate duplicates Z: 12 13.133 1.930 0.440 0.858 0.818 0.636 CB 1.282 14 residues pruned to eliminate duplicates Z: 6 4.060 1.595 0.391 0.678 0.800 0.400 CB 0.868 Z: 11 20.988 2.070 0.556 0.916 1.000 1.000 CB 1.455 11 residues pruned to eliminate duplicates Z: 13 5.463 1.803 0.224 0.445 0.667 0.250 CB 1.134 13 residues pruned to eliminate duplicates Z: 8 3.359 1.735 0.016 0.580 0.857 0.714 CB 0.778 Z: 16 8.072 1.723 0.192 0.779 0.867 0.533 CB 0.916 16 residues pruned to eliminate duplicates Z: 14 6.814 1.762 0.575 0.415 0.769 0.462 CB 0.968 14 residues pruned to eliminate duplicates Z: 6 3.535 1.779 0.324 0.833 1.000 1.000 CB 0.503 Z: 12 13.029 1.990 0.128 0.845 1.000 0.455 CB 1.301 Z: 13 13.300 1.983 0.600 0.573 0.917 0.750 CB 1.230 13 residues pruned to eliminate duplicates Z: 14 9.113 1.768 0.083 0.693 0.923 0.615 CB 1.199 13 residues pruned to eliminate duplicates Z: 6 4.113 1.617 0.308 0.612 0.800 0.800 CB 0.978 Z: 6 3.575 1.631 0.206 0.291 0.800 0.400 N 1.285 Z: 8 5.874 1.657 -0.016 0.838 0.857 0.857 CB 1.187 Z: 10 6.670 1.836 0.329 0.469 0.778 0.667 N 1.209 6 residues pruned to eliminate duplicates Z: 14 9.728 1.735 0.386 0.541 0.846 0.692 CB 1.274 10 residues pruned to eliminate duplicates Z: 8 4.299 1.579 0.678 0.228 0.857 0.429 N 0.982 Z: 7 3.840 1.790 0.231 0.437 0.833 0.500 CB 0.911 Z: 17 6.820 1.683 0.382 0.316 0.812 0.375 CB 1.106 12 residues pruned to eliminate duplicates Z: 6 3.927 1.461 0.816 0.307 0.800 0.600 CA 1.026 Z: 6 12.644 1.865 0.712 0.747 1.000 0.800 N 1.421 Z: 12 12.998 1.835 0.431 0.905 0.909 0.909 CB 1.169 12 residues pruned to eliminate duplicates Z: 7 5.905 1.586 0.194 0.450 1.000 0.667 O 1.340 Z: 13 12.010 1.959 0.447 0.824 0.833 0.500 CB 1.109 14 residues pruned to eliminate duplicates Z: 6 2.453 1.707 0.096 0.416 0.600 0.400 CB 1.067 Z: 8 8.806 1.861 0.449 0.822 0.857 0.571 CB 1.089 6 residues pruned to eliminate duplicates Z: 10 9.232 1.917 0.394 0.758 0.889 0.778 CB 1.029 10 residues pruned to eliminate duplicates Z: 13 5.625 1.711 0.449 0.347 0.750 0.417 CB 1.030 Z: 7 4.367 1.523 0.316 0.565 0.833 0.500 CB 1.002 7 residues pruned to eliminate duplicates Z: 13 14.128 1.857 0.443 0.702 0.833 0.500 N 1.520 16 residues pruned to eliminate duplicates Z: 11 6.945 1.549 0.738 0.584 0.800 0.600 CB 0.940 Z: 6 5.785 1.566 0.800 0.330 0.800 0.600 CA 1.382 6 residues pruned to eliminate duplicates Z: 13 14.765 1.852 0.617 0.773 0.917 0.667 CB 1.220 13 residues pruned to eliminate duplicates Z: 8 7.507 1.896 0.340 0.581 0.857 0.857 CB 1.206 11 residues pruned to eliminate duplicates Z: 7 4.371 1.766 0.115 0.802 0.833 0.667 CB 0.835 8 residues pruned to eliminate duplicates Z: 25 10.758 1.826 0.294 0.363 0.958 0.500 CB 1.124 10 residues pruned to eliminate duplicates Z: 15 17.015 1.855 0.501 0.864 1.000 0.714 CB 1.197 16 residues pruned to eliminate duplicates Z: 9 5.051 1.655 0.142 0.610 1.000 0.500 CB 0.851 Z: 8 6.412 1.794 0.334 0.471 0.714 0.714 CB 1.461 8 residues pruned to eliminate duplicates Z: 15 10.962 1.882 0.614 0.460 0.857 0.500 CB 1.171 15 residues pruned to eliminate duplicates Z: 6 4.640 1.922 0.207 0.569 0.800 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 6 5.558 1.776 0.343 0.725 0.800 0.800 CB 1.063 Z: 9 16.021 1.750 0.865 0.870 1.000 0.750 CB 1.267 Z: 12 13.897 2.004 0.243 0.560 1.000 0.636 CB 1.587 14 residues pruned to eliminate duplicates Z: 10 9.895 1.805 0.553 0.734 0.778 0.444 CB 1.226 10 residues pruned to eliminate duplicates Z: 12 7.500 1.841 -0.120 0.889 0.909 0.909 CB 1.106 10 residues pruned to eliminate duplicates Z: 12 4.744 1.697 0.564 0.620 0.636 0.364 CB 0.756 11 residues pruned to eliminate duplicates Z: 9 9.894 1.994 0.036 0.502 1.000 0.750 CB 1.690 Z: 7 2.428 1.702 0.114 0.162 0.833 0.333 CB 0.948 Z: 8 5.840 2.025 0.050 0.441 1.000 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 8 2.358 1.669 0.986 0.187 0.429 0.429 CB 0.914 8 residues pruned to eliminate duplicates Z: 14 11.481 1.775 0.277 0.791 1.000 0.769 CB 1.088 13 residues pruned to eliminate duplicates Z: 11 15.573 1.977 0.323 0.829 0.900 0.600 O 1.573 11 residues pruned to eliminate duplicates Z: 12 7.699 1.790 0.229 0.929 1.000 1.000 CB 0.738 12 residues pruned to eliminate duplicates Z: 9 3.245 1.668 -0.067 0.312 0.750 0.625 CB 1.210 Z: 8 2.933 1.650 -0.011 0.200 0.714 0.429 CB 1.359 Z: 18 19.248 1.853 0.525 0.842 0.882 0.706 CB 1.395 12 residues pruned to eliminate duplicates Z: 11 7.011 1.804 0.319 0.379 0.800 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 9 2.634 1.846 -0.114 0.386 0.750 0.125 CB 0.857 9 residues pruned to eliminate duplicates Z: 7 2.680 1.833 0.557 0.776 0.667 0.667 CB 0.451 Z: 13 11.605 2.004 0.317 0.468 0.833 0.583 CB 1.574 13 residues pruned to eliminate duplicates Z: 7 9.912 1.771 0.894 0.787 1.000 0.667 CB 0.937 Z: 8 3.997 1.681 0.463 0.442 0.714 0.286 CB 0.913 Z: 6 3.686 1.913 0.184 0.521 0.600 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 6 4.639 1.725 0.213 0.607 0.800 0.600 CB 1.120 Z: 7 17.651 1.911 1.093 0.708 1.000 0.667 O 1.491 7 residues pruned to eliminate duplicates Z: 11 14.284 1.874 0.376 0.869 0.900 0.800 CB 1.422 11 residues pruned to eliminate duplicates Z: 8 6.506 1.884 0.912 0.871 0.857 0.714 CB 0.581 Z: 12 8.202 1.870 0.050 0.779 1.000 0.636 CB 0.984 12 residues pruned to eliminate duplicates Z: 13 14.531 1.805 0.850 0.639 0.833 0.667 CB 1.323 13 residues pruned to eliminate duplicates Z: 9 3.594 1.861 0.200 0.417 0.750 0.500 CB 0.827 Z: 8 2.805 1.766 0.052 0.621 0.571 0.429 CB 0.891 Z: 8 5.275 1.832 0.238 0.352 0.714 0.429 CB 1.444 Z: 10 20.710 2.089 0.410 0.842 1.000 0.778 O 1.747 10 residues pruned to eliminate duplicates Z: 9 7.642 1.714 0.406 0.854 1.000 0.875 CB 0.828 9 residues pruned to eliminate duplicates Z: 7 3.831 1.447 0.214 0.423 0.833 0.500 O 1.158 Z: 15 11.270 1.811 0.375 0.874 0.929 0.571 CB 0.948 14 residues pruned to eliminate duplicates Z: 9 5.257 1.626 0.402 0.741 0.750 0.500 CB 0.876 Z: 9 5.473 1.945 0.130 0.310 0.875 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 11 15.176 1.965 0.203 0.866 1.000 0.900 CB 1.487 11 residues pruned to eliminate duplicates Z: 8 7.616 1.547 0.482 0.695 1.000 0.429 CB 1.051 6 residues pruned to eliminate duplicates Z: 17 8.459 1.896 0.072 0.527 0.812 0.375 CB 1.247 16 residues pruned to eliminate duplicates Z: 12 11.064 1.718 0.671 0.676 0.909 0.727 CB 1.087 Z: 8 9.068 1.918 0.292 0.703 0.857 0.857 CB 1.341 Z: 9 4.650 1.636 0.609 0.311 0.625 0.500 CB 1.232 Z: 8 7.033 1.768 0.272 0.871 1.000 0.857 CB 0.862 8 residues pruned to eliminate duplicates 8 1.385 1.244 0.237 0.273 0.571 0.429 N 0.770 ? Z: 11 12.918 1.834 0.336 0.894 1.000 0.900 CB 1.197 11 residues pruned to eliminate duplicates Z: 12 4.944 1.899 0.024 0.299 0.727 0.455 CB 1.318 12 residues pruned to eliminate duplicates Z: 6 2.676 1.882 -0.222 0.641 0.600 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 14 16.044 1.713 0.456 0.868 1.000 0.923 CB 1.304 13 residues pruned to eliminate duplicates Z: 8 3.228 1.699 0.209 0.561 0.714 0.714 CB 0.784 Z: 8 3.339 1.547 0.472 0.199 0.714 0.429 CB 1.110 6 residues pruned to eliminate duplicates Z: 10 10.562 1.780 0.386 0.596 1.000 0.889 CB 1.302 6 residues pruned to eliminate duplicates Z: 13 18.081 1.839 0.391 0.911 1.000 0.833 CB 1.447 14 residues pruned to eliminate duplicates Z: 10 3.644 1.548 0.316 0.499 1.000 0.444 CB 0.597 Z: 6 5.079 1.738 0.291 0.584 0.800 0.800 CB 1.167 Z: 10 10.656 1.841 0.406 0.795 0.889 0.889 CB 1.193 10 residues pruned to eliminate duplicates Z: 13 9.908 1.725 0.329 0.449 0.917 0.667 N 1.433 5 residues pruned to eliminate duplicates Z: 8 7.518 2.048 0.343 0.702 0.714 0.429 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 5.893 1.756 0.311 0.386 1.000 0.667 CB 1.178 Z: 10 8.775 1.822 0.240 0.767 1.000 0.667 CB 1.022 7 residues pruned to eliminate duplicates Z: 6 4.348 1.764 -0.062 0.796 1.000 0.800 CB 0.907 6 residues pruned to eliminate duplicates 6 1.862 1.268 0.434 0.283 0.600 0.400 O 0.974 ? Z: 7 3.886 2.003 -0.296 0.501 0.833 0.333 CB 1.349 Z: 16 15.880 1.698 0.436 0.774 1.000 0.400 N 1.320 16 residues pruned to eliminate duplicates Z: 14 14.887 1.774 0.496 0.825 0.923 0.846 CB 1.271 14 residues pruned to eliminate duplicates Z: 6 5.135 1.855 0.114 0.508 0.800 0.400 CB 1.377 Z: 11 2.601 1.646 0.321 0.297 0.400 0.300 CB 1.186 Z: 7 2.620 1.445 0.650 0.413 0.833 0.500 CB 0.590 Z: 8 6.177 1.737 0.065 0.613 0.857 0.714 CB 1.322 8 residues pruned to eliminate duplicates Z: 14 7.482 1.726 0.132 0.547 0.846 0.615 CB 1.200 14 residues pruned to eliminate duplicates Z: 7 3.101 1.685 0.140 0.278 0.833 0.667 CB 1.017 Z: 10 4.445 1.605 0.537 0.841 0.667 0.667 CB 0.672 9 residues pruned to eliminate duplicates Z: 8 2.341 1.714 -0.216 0.480 0.714 0.571 CB 0.942 7 1.966 1.245 0.668 0.299 0.667 0.333 CB 0.726 ? Z: 6 3.925 1.304 0.464 0.404 1.000 0.600 CB 1.017 Z: 7 2.694 1.531 0.022 0.236 0.833 0.500 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 2.075 1.566 0.317 0.186 0.875 0.375 CB 0.593 Z: 7 5.429 1.853 0.154 0.704 0.833 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 9 4.622 1.600 -0.180 0.510 1.000 0.625 CB 1.233 Z: 11 5.499 1.600 0.336 0.498 0.700 0.400 CB 1.164 11 residues pruned to eliminate duplicates Z: 7 9.774 1.856 0.466 0.873 0.833 0.833 CB 1.282 7 residues pruned to eliminate duplicates Z: 14 7.678 1.831 0.230 0.321 0.923 0.538 CB 1.247 10 residues pruned to eliminate duplicates Z: 6 3.740 1.682 0.022 0.430 0.800 0.400 O 1.308 Z: 11 4.317 1.698 0.612 0.245 0.600 0.300 CB 1.115 Z: 13 7.890 1.703 0.364 0.543 0.833 0.417 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 2.498 1.486 0.362 0.496 1.000 0.500 CB 0.506 Z: 8 9.478 1.720 0.471 0.551 1.000 0.571 N 1.347 6 residues pruned to eliminate duplicates Z: 8 2.963 1.547 0.234 0.407 0.714 0.429 CB 0.905 8 residues pruned to eliminate duplicates Z: 12 9.338 1.774 0.468 0.772 0.909 0.727 CB 0.935 10 residues pruned to eliminate duplicates Z: 7 5.231 1.649 0.187 0.580 1.000 0.667 CB 1.011 Z: 9 3.831 1.571 0.371 0.365 0.750 0.375 N 0.969 Z: 9 6.531 1.692 0.928 0.718 0.750 0.500 CB 0.775 Z: 7 5.622 1.636 0.602 0.448 0.667 0.500 N 1.385 Z: 8 10.169 1.768 0.661 0.730 0.857 0.429 CB 1.241 17 residues pruned to eliminate duplicates Z: 8 9.110 1.727 0.612 0.513 1.000 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 8 5.652 1.757 0.267 0.541 0.714 0.429 N 1.291 8 residues pruned to eliminate duplicates Z: 14 11.070 1.767 0.512 0.738 0.846 0.462 CB 1.098 14 residues pruned to eliminate duplicates Z: 11 6.270 1.715 0.287 0.339 0.800 0.500 CB 1.338 11 residues pruned to eliminate duplicates 6 1.896 1.538 0.227 0.469 0.600 0.400 CB 0.773 ? Z: 6 3.999 1.991 -0.016 0.628 1.000 1.000 CB 0.810 Z: 13 7.200 1.609 0.226 0.811 1.000 0.750 CB 0.804 13 residues pruned to eliminate duplicates Z: 9 10.790 1.727 0.702 0.723 0.750 0.500 N 1.415 9 residues pruned to eliminate duplicates Z: 6 3.695 1.477 0.163 0.599 0.800 0.800 CB 1.094 Z: 8 3.317 1.340 0.171 0.529 0.857 0.429 O 0.906 Z: 9 5.751 1.746 0.166 0.411 0.875 0.500 CB 1.253 6 residues pruned to eliminate duplicates Z: 11 18.821 1.963 0.428 0.902 1.000 0.900 CB 1.514 11 residues pruned to eliminate duplicates 6 1.254 1.708 -0.039 0.352 0.600 0.400 O 0.668 ? Z: 9 3.959 1.681 0.009 0.304 0.875 0.375 CB 1.174 Z: 10 9.270 1.746 0.781 0.610 0.667 0.444 CB 1.343 Z: 7 2.887 1.347 0.281 0.271 0.833 0.500 O 1.064 Z: 14 6.355 1.601 0.388 0.372 0.923 0.462 CB 0.986 14 residues pruned to eliminate duplicates Z: 20 8.978 1.769 0.522 0.348 0.737 0.421 N 1.225 15 residues pruned to eliminate duplicates Z: 9 13.829 2.022 0.798 0.691 0.875 0.750 CB 1.291 14 residues pruned to eliminate duplicates Z: 9 7.202 1.627 0.562 0.813 1.000 0.875 CB 0.763 Z: 6 2.706 1.784 -0.118 0.410 0.800 0.400 CB 1.056 6 residues pruned to eliminate duplicates Z: 6 2.127 1.577 0.654 0.377 0.400 0.400 CB 1.040 Z: 14 12.490 1.725 0.403 0.811 1.000 0.769 CB 1.092 16 residues pruned to eliminate duplicates Z: 6 2.044 1.315 0.300 0.480 0.800 0.400 N 0.682 Z: 6 8.902 1.777 0.831 0.513 0.800 0.400 O 1.509 Z: 11 7.892 1.764 0.066 0.482 1.000 0.500 CB 1.352 23 residues pruned to eliminate duplicates Z: 18 12.007 1.681 0.452 0.643 0.882 0.765 CB 1.183 15 residues pruned to eliminate duplicates Z: 11 3.036 1.442 0.677 0.279 0.700 0.400 CB 0.728 Z: 6 3.571 1.366 0.385 0.474 0.800 0.400 CB 1.083 Z: 15 8.652 1.725 0.375 0.535 0.857 0.429 CB 1.099 12 residues pruned to eliminate duplicates Z: 12 7.017 1.690 0.336 0.524 0.818 0.455 CB 1.119 11 residues pruned to eliminate duplicates Z: 12 15.778 1.899 0.496 0.622 1.000 0.818 CB 1.493 12 residues pruned to eliminate duplicates Z: 10 17.641 2.060 0.312 0.905 1.000 0.889 CB 1.550 10 residues pruned to eliminate duplicates Z: 7 8.573 1.937 0.725 0.565 0.833 0.667 CB 1.180 Z: 7 4.800 1.569 0.607 0.630 0.833 0.500 CB 0.825 Z: 11 4.790 1.546 0.160 0.328 0.900 0.400 CB 1.134 8 residues pruned to eliminate duplicates Z: 21 4.529 1.511 0.352 0.321 0.600 0.300 CB 1.006 21 residues pruned to eliminate duplicates Z: 10 7.315 1.781 0.532 0.421 0.778 0.667 CB 1.249 9 residues pruned to eliminate duplicates 6 1.720 1.441 0.190 0.438 0.600 0.600 CB 0.798 ? Z: 7 4.093 1.553 0.521 0.260 0.833 0.500 N 1.116 7 residues pruned to eliminate duplicates Z: 7 7.823 1.949 0.819 0.575 0.833 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 10 4.873 1.598 0.666 0.210 0.778 0.333 CB 1.105 Z: 8 8.018 1.792 0.269 0.746 1.000 0.714 CB 1.070 8 residues pruned to eliminate duplicates Z: 6 3.486 1.454 0.481 0.620 0.800 0.400 O 0.808 5 residues pruned to eliminate duplicates Z: 7 7.105 1.660 0.285 0.570 1.000 0.667 CB 1.270 Z: 9 3.840 1.559 0.465 0.359 0.875 0.250 N 0.791 Z: 15 7.371 1.703 0.326 0.377 0.857 0.429 CB 1.160 15 residues pruned to eliminate duplicates Z: 9 3.734 1.530 0.502 0.253 0.625 0.375 N 1.221 Z: 6 4.376 1.670 0.061 0.484 0.800 0.600 O 1.403 6 residues pruned to eliminate duplicates Z: 6 3.712 1.492 0.575 0.257 0.800 0.600 O 1.167 6 1.736 1.257 0.141 0.296 0.800 0.800 CB 0.850 ? 6 1.030 1.358 0.010 0.351 0.600 0.400 CB 0.657 ? Z: 13 12.951 1.767 0.833 0.415 0.917 0.583 N 1.376 8 residues pruned to eliminate duplicates Z: 6 2.508 1.389 0.258 0.384 0.800 0.600 CB 0.907 Z: 11 8.348 1.689 0.319 0.611 1.000 0.900 CB 1.067 22 residues pruned to eliminate duplicates Z: 11 8.557 1.621 0.642 0.750 0.900 0.600 CB 0.904 6 residues pruned to eliminate duplicates Z: 13 4.377 1.752 0.053 0.372 0.750 0.500 CB 1.047 13 residues pruned to eliminate duplicates Z: 6 2.369 1.279 0.475 0.680 0.800 0.400 CB 0.595 Z: 21 12.467 1.914 0.429 0.413 0.900 0.550 CB 1.240 26 residues pruned to eliminate duplicates Z: 10 5.363 1.735 0.422 0.445 1.000 0.667 CB 0.766 9 residues pruned to eliminate duplicates Z: 9 4.504 1.415 0.327 0.427 0.875 0.250 N 1.045 Z: 6 5.471 1.636 0.586 0.596 0.800 0.800 O 1.075 Z: 6 3.078 1.093 0.496 0.738 0.800 0.600 N 0.850 Z: 6 7.874 1.730 0.790 0.364 1.000 0.400 CB 1.316 Z: 9 2.945 1.480 0.310 0.318 0.750 0.500 O 0.875 Z: 12 14.461 1.852 0.606 0.744 0.909 0.545 CB 1.296 12 residues pruned to eliminate duplicates Z: 12 9.162 1.839 0.324 0.487 0.818 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 6 10.535 1.664 0.822 0.752 1.000 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 6 9.309 2.065 0.465 0.788 1.000 0.800 CB 1.068 6 residues pruned to eliminate duplicates Z: 9 3.411 1.710 0.563 0.230 0.750 0.375 CB 0.824 9 residues pruned to eliminate duplicates Z: 7 5.408 1.521 0.654 0.403 0.833 0.333 CB 1.166 Z: 11 5.671 1.522 0.490 0.348 0.800 0.500 O 1.166 Z: 12 17.877 1.869 0.611 0.761 0.909 0.636 O 1.562 12 residues pruned to eliminate duplicates Z: 8 6.959 1.970 0.652 0.540 0.714 0.429 CB 1.088 Z: 15 4.056 1.579 0.407 0.300 0.857 0.571 CB 0.711 8 residues pruned to eliminate duplicates 6 1.673 1.600 0.753 0.377 0.600 0.400 CB 0.507 ? Z: 7 3.874 1.522 0.431 0.317 0.833 0.333 CB 1.067 Z: 9 3.703 1.866 0.298 0.265 0.750 0.375 CB 0.941 8 residues pruned to eliminate duplicates Z: 7 2.182 2.025 0.035 0.130 0.500 0.333 CB 1.350 4 residues pruned to eliminate duplicates Z: 16 10.171 1.727 0.727 0.410 0.867 0.333 CB 1.116 16 residues pruned to eliminate duplicates Z: 9 3.319 1.697 0.668 0.231 0.750 0.750 CB 0.756 Z: 9 2.149 1.582 0.187 0.177 0.625 0.500 CB 0.955 Z: 7 5.509 1.716 0.384 0.819 1.000 0.833 CB 0.718 7 residues pruned to eliminate duplicates Z: 9 9.642 1.772 0.468 0.857 0.875 0.750 CB 1.104 9 residues pruned to eliminate duplicates Z: 7 2.885 1.554 0.081 0.515 0.667 0.500 O 1.037 6 1.477 1.405 -0.024 0.295 0.600 0.400 N 1.009 ? Z: 8 3.818 1.845 0.231 0.847 1.000 0.714 CB 0.471 8 residues pruned to eliminate duplicates Z: 12 6.329 1.810 0.140 0.525 0.727 0.455 CB 1.240 12 residues pruned to eliminate duplicates Z: 10 5.188 1.791 0.144 0.385 0.778 0.556 CB 1.226 10 residues pruned to eliminate duplicates Z: 8 5.216 1.960 -0.050 0.466 0.857 0.429 CB 1.278 8 residues pruned to eliminate duplicates Z: 12 9.573 1.833 0.557 0.501 0.909 0.273 CB 1.111 12 residues pruned to eliminate duplicates Z: 10 3.644 1.361 0.150 0.365 0.778 0.222 N 1.154 Z: 8 2.265 1.410 0.313 0.358 0.857 0.286 CB 0.629 Z: 6 4.707 1.574 0.226 0.565 0.800 0.400 C 1.280 Z: 14 14.685 1.823 0.433 0.858 0.923 0.769 CB 1.243 14 residues pruned to eliminate duplicates Z: 7 6.030 1.990 -0.098 0.723 1.000 0.667 CB 1.121 8 residues pruned to eliminate duplicates Z: 8 2.564 1.360 0.309 0.351 0.714 0.429 N 0.896 Z: 9 12.308 1.845 0.577 0.877 0.875 0.875 N 1.241 9 residues pruned to eliminate duplicates Z: 8 2.781 1.278 0.815 0.226 0.714 0.429 N 0.874 8 residues pruned to eliminate duplicates Z: 12 7.844 1.951 0.375 0.872 0.909 0.909 CB 0.707 Z: 11 4.610 1.661 0.269 0.212 0.800 0.100 N 1.214 11 residues pruned to eliminate duplicates Z: 6 7.098 1.448 0.542 0.713 1.000 0.400 CB 1.173 6 1.397 1.198 0.277 0.481 0.800 0.600 CB 0.520 ? Z: 7 2.417 1.214 0.513 0.338 0.667 0.500 N 0.961 Z: 8 5.726 1.628 0.326 0.426 1.000 0.714 CB 1.083 Z: 6 2.736 1.602 -0.045 0.429 0.800 0.400 CB 1.075 Z: 8 2.875 1.535 0.310 0.289 0.714 0.571 N 0.959 8 residues pruned to eliminate duplicates Z: 8 4.725 1.653 0.304 0.350 0.857 0.286 CB 1.138 Z: 7 4.314 1.561 0.203 0.490 0.833 0.667 CB 1.137 Using tripeptides from previous cycle as seeds Z: 6 2.247 1.378 0.242 0.150 1.000 0.200 CB 0.903 6 residues pruned to eliminate duplicates Z: 10 4.777 1.718 0.025 0.445 0.778 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 11 5.464 1.741 -0.012 0.480 0.800 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 6 6.045 1.545 0.491 0.723 0.800 0.400 CB 1.200 Z: 6 3.861 1.497 0.335 0.618 0.800 0.800 CB 0.966 6 residues pruned to eliminate duplicates Z: 7 2.512 1.469 0.039 0.472 0.833 0.667 CB 0.830 7 residues pruned to eliminate duplicates Z: 6 3.751 1.644 0.370 0.541 0.600 0.600 CB 1.193 Z: 6 3.296 1.494 0.760 0.431 0.600 0.600 CB 1.003 6 residues pruned to eliminate duplicates Z: 6 2.493 1.500 0.273 0.432 0.800 0.400 CB 0.783 Z: 9 4.790 1.666 0.195 0.309 0.750 0.250 N 1.402 9 residues pruned to eliminate duplicates Z: 6 3.235 1.425 0.695 0.309 0.800 0.200 O 0.926 6 residues pruned to eliminate duplicates Z: 6 5.002 1.578 0.716 0.475 0.800 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 4.640 1.558 0.445 0.487 0.800 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 11 7.467 1.801 0.091 0.530 1.000 0.500 CB 1.167 11 residues pruned to eliminate duplicates Z: 13 7.220 1.655 0.201 0.481 0.917 0.417 CB 1.167 13 residues pruned to eliminate duplicates Z: 15 9.544 1.745 0.343 0.631 0.857 0.500 CB 1.122 15 residues pruned to eliminate duplicates Z: 6 4.311 1.533 0.401 0.395 0.800 0.400 N 1.253 6 residues pruned to eliminate duplicates Z: 15 9.812 1.717 0.285 0.609 0.857 0.786 CB 1.251 15 residues pruned to eliminate duplicates Z: 10 9.078 1.837 0.076 0.713 1.000 0.667 CB 1.262 10 residues pruned to eliminate duplicates Z: 6 2.441 1.496 0.662 0.443 0.600 0.400 CB 0.776 Z: 7 2.591 1.381 0.398 0.347 0.667 0.500 N 0.970 Z: 6 5.914 1.529 0.906 0.295 1.000 0.400 CA 1.142 6 residues pruned to eliminate duplicates Z: 10 7.942 1.746 0.632 0.331 0.889 0.444 CB 1.259 10 residues pruned to eliminate duplicates Z: 7 6.183 1.425 0.605 0.490 1.000 0.500 CA 1.115 6 residues pruned to eliminate duplicates 7 1.972 1.415 0.741 0.318 0.833 0.500 CB 0.479 ? Z: 7 6.256 1.750 0.642 0.288 1.000 0.333 CB 1.128 7 residues pruned to eliminate duplicates Z: 7 9.100 2.014 0.520 0.504 0.833 0.667 CB 1.450 7 residues pruned to eliminate duplicates Z: 10 8.133 1.719 0.195 0.615 0.889 0.667 CB 1.331 Z: 7 5.394 1.458 0.590 0.371 1.000 0.500 CB 1.090 7 residues pruned to eliminate duplicates Z: 10 13.755 1.922 0.599 0.648 1.000 0.889 CB 1.299 8 residues pruned to eliminate duplicates Z: 6 3.552 1.413 0.603 0.389 1.000 0.600 O 0.789 Z: 6 3.895 1.676 0.455 0.295 0.800 0.800 CB 1.123 6 residues pruned to eliminate duplicates Z: 10 12.224 1.902 0.688 0.707 1.000 0.778 CB 1.051 10 residues pruned to eliminate duplicates Z: 6 2.220 1.420 0.657 0.290 0.600 0.400 CB 0.890 6 residues pruned to eliminate duplicates Z: 9 13.326 1.993 0.704 0.727 0.875 0.875 CB 1.293 9 residues pruned to eliminate duplicates Z: 12 10.750 1.873 0.587 0.595 0.909 0.636 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 2.111 1.544 0.337 0.430 0.800 0.400 CB 0.615 6 residues pruned to eliminate duplicates Z: 12 3.506 1.786 0.018 0.279 0.818 0.091 CB 0.912 12 residues pruned to eliminate duplicates Z: 11 2.795 1.659 0.000 0.373 0.700 0.300 CB 0.872 11 residues pruned to eliminate duplicates Z: 13 4.339 1.808 0.055 0.351 0.917 0.167 CB 0.842 10 residues pruned to eliminate duplicates Z: 7 5.954 1.296 0.819 0.661 1.000 0.500 N 0.888 7 residues pruned to eliminate duplicates Z: 11 8.207 1.745 0.564 0.562 0.800 0.600 CB 1.119 11 residues pruned to eliminate duplicates Z: 14 8.454 1.676 0.211 0.457 0.923 0.462 CB 1.307 13 residues pruned to eliminate duplicates Z: 7 5.071 1.449 0.454 0.551 1.000 0.833 N 0.935 8 residues pruned to eliminate duplicates Z: 7 3.649 1.316 0.694 0.331 0.833 0.667 O 0.965 Z: 6 3.056 1.705 0.158 0.393 0.800 0.600 O 0.969 6 residues pruned to eliminate duplicates Z: 10 6.664 1.863 0.275 0.373 0.889 0.667 N 1.204 10 residues pruned to eliminate duplicates Z: 21 10.698 1.784 0.308 0.492 0.850 0.500 CB 1.215 20 residues pruned to eliminate duplicates Z: 8 8.382 1.859 0.733 0.609 0.714 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 14 6.444 1.750 0.322 0.279 0.923 0.308 CB 1.075 10 residues pruned to eliminate duplicates Z: 6 5.502 1.856 0.578 0.535 0.800 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 10 9.602 1.794 0.447 0.491 1.000 0.556 N 1.244 11 residues pruned to eliminate duplicates Z: 10 7.772 1.815 0.319 0.724 0.667 0.444 CB 1.326 9 residues pruned to eliminate duplicates Z: 12 10.178 1.523 0.602 0.754 1.000 0.545 CB 1.002 10 residues pruned to eliminate duplicates Z: 9 14.310 1.826 0.856 0.704 0.875 0.750 CB 1.416 11 residues pruned to eliminate duplicates Z: 10 15.411 1.896 0.918 0.727 0.889 0.889 CB 1.296 16 residues pruned to eliminate duplicates Z: 8 10.344 1.703 0.434 0.864 1.000 1.000 CB 1.173 8 residues pruned to eliminate duplicates Z: 7 2.679 1.431 0.239 0.474 0.667 0.167 CB 0.950 Z: 8 11.030 1.882 0.604 0.547 0.857 0.429 CB 1.538 6 residues pruned to eliminate duplicates Z: 10 12.469 1.802 0.627 0.605 0.889 0.667 CB 1.443 13 residues pruned to eliminate duplicates Z: 6 9.319 1.931 0.635 0.660 0.800 0.800 CB 1.422 6 residues pruned to eliminate duplicates Z: 8 6.603 1.934 0.592 0.550 0.571 0.429 CB 1.351 8 residues pruned to eliminate duplicates Z: 9 9.139 1.881 0.641 0.423 0.750 0.375 O 1.512 9 residues pruned to eliminate duplicates Z: 8 9.342 1.892 0.464 0.502 0.857 0.714 CB 1.484 8 residues pruned to eliminate duplicates Z: 12 8.802 1.850 0.158 0.646 0.909 0.636 CB 1.189 10 residues pruned to eliminate duplicates Z: 12 11.287 1.874 0.308 0.716 1.000 0.636 CB 1.141 12 residues pruned to eliminate duplicates Z: 12 11.254 1.861 0.312 0.752 1.000 0.636 CB 1.110 12 residues pruned to eliminate duplicates Z: 10 7.200 1.835 0.275 0.484 0.889 0.333 CB 1.173 10 residues pruned to eliminate duplicates Z: 11 6.035 1.780 0.454 0.389 0.700 0.400 N 1.185 11 residues pruned to eliminate duplicates Z: 11 7.054 1.914 0.273 0.555 0.800 0.500 CB 1.084 10 residues pruned to eliminate duplicates Z: 11 10.937 1.940 0.527 0.650 0.900 0.600 CB 1.128 12 residues pruned to eliminate duplicates Z: 11 12.792 1.934 0.465 0.716 1.000 0.500 CB 1.174 11 residues pruned to eliminate duplicates Z: 9 6.474 2.034 0.205 0.588 0.875 0.625 CB 0.981 9 residues pruned to eliminate duplicates Z: 10 10.069 1.950 0.344 0.700 1.000 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 3.613 1.816 0.324 0.241 0.800 0.200 CB 1.134 Z: 10 5.098 1.853 0.157 0.334 0.778 0.444 CB 1.222 15 residues pruned to eliminate duplicates Z: 6 3.119 1.768 0.178 0.304 0.800 0.800 CB 1.041 6 residues pruned to eliminate duplicates Z: 15 7.218 1.748 0.276 0.368 0.786 0.357 CB 1.268 11 residues pruned to eliminate duplicates Z: 7 8.409 1.700 0.396 0.676 1.000 0.833 CB 1.230 9 residues pruned to eliminate duplicates Z: 7 5.100 1.685 0.321 0.570 0.833 0.500 CB 1.049 7 residues pruned to eliminate duplicates Z: 15 4.213 1.682 0.046 0.227 0.857 0.357 CB 1.028 15 residues pruned to eliminate duplicates Z: 12 5.405 1.779 0.513 0.304 0.727 0.455 CB 1.036 12 residues pruned to eliminate duplicates Z: 12 7.598 1.761 0.447 0.296 0.909 0.364 CB 1.242 12 residues pruned to eliminate duplicates Z: 15 8.157 1.732 0.483 0.334 0.929 0.500 CB 1.096 15 residues pruned to eliminate duplicates Z: 17 12.716 1.735 0.283 0.830 1.000 0.875 CB 1.074 13 residues pruned to eliminate duplicates Z: 15 15.102 1.945 0.175 0.875 1.000 0.786 CB 1.284 17 residues pruned to eliminate duplicates Z: 15 12.611 1.915 0.130 0.807 0.929 0.786 CB 1.283 15 residues pruned to eliminate duplicates Z: 15 17.045 1.935 0.373 0.857 1.000 0.714 CB 1.264 15 residues pruned to eliminate duplicates Z: 27 15.971 1.811 0.471 0.614 0.923 0.577 CB 1.143 25 residues pruned to eliminate duplicates Z: 15 14.334 1.812 0.486 0.799 1.000 0.571 CB 1.095 15 residues pruned to eliminate duplicates Z: 13 6.688 1.826 0.248 0.445 0.667 0.417 O 1.345 13 residues pruned to eliminate duplicates Z: 13 12.017 1.963 0.311 0.756 0.833 0.667 CB 1.287 13 residues pruned to eliminate duplicates Z: 12 9.079 2.003 0.613 0.647 0.636 0.364 CB 1.161 12 residues pruned to eliminate duplicates Z: 12 11.266 2.045 0.539 0.717 0.727 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 12 11.572 2.037 0.568 0.618 0.727 0.455 CB 1.343 12 residues pruned to eliminate duplicates Z: 14 11.766 1.970 0.360 0.793 0.923 0.615 CB 1.021 14 residues pruned to eliminate duplicates Z: 11 17.762 2.122 0.571 0.890 0.900 0.600 CB 1.347 11 residues pruned to eliminate duplicates Z: 13 13.274 1.955 0.586 0.833 0.917 0.583 CB 1.012 13 residues pruned to eliminate duplicates Z: 13 12.990 1.954 0.511 0.690 0.917 0.333 CB 1.164 13 residues pruned to eliminate duplicates Z: 14 11.410 1.845 0.572 0.528 0.846 0.769 CB 1.254 14 residues pruned to eliminate duplicates Z: 13 16.197 2.019 0.602 0.585 0.917 0.750 CB 1.455 13 residues pruned to eliminate duplicates Z: 25 12.715 1.697 0.546 0.425 0.833 0.625 CB 1.283 15 residues pruned to eliminate duplicates Z: 15 14.271 1.963 0.533 0.558 0.857 0.714 CB 1.398 15 residues pruned to eliminate duplicates Z: 13 19.537 2.042 0.634 0.637 1.000 0.583 CB 1.486 13 residues pruned to eliminate duplicates Z: 12 18.681 2.034 0.672 0.657 1.000 0.818 CB 1.432 12 residues pruned to eliminate duplicates Z: 12 15.333 2.008 0.711 0.548 0.909 0.909 CB 1.412 12 residues pruned to eliminate duplicates Z: 14 15.535 1.931 0.681 0.606 0.923 0.692 CB 1.301 14 residues pruned to eliminate duplicates Z: 13 13.791 1.952 0.635 0.589 0.917 0.667 CB 1.249 13 residues pruned to eliminate duplicates Z: 12 11.279 1.860 0.691 0.556 1.000 0.818 CB 1.024 12 residues pruned to eliminate duplicates Z: 14 11.437 1.923 0.402 0.488 0.846 0.692 CB 1.407 14 residues pruned to eliminate duplicates Z: 16 9.012 1.772 0.166 0.661 0.800 0.667 CB 1.213 16 residues pruned to eliminate duplicates Z: 7 2.752 1.762 0.023 0.332 0.667 0.000 N 1.123 7 residues pruned to eliminate duplicates Z: 9 3.793 1.814 -0.064 0.615 0.750 0.375 CB 0.944 9 residues pruned to eliminate duplicates Z: 15 7.485 1.763 0.279 0.646 0.857 0.571 CB 0.903 15 residues pruned to eliminate duplicates Z: 13 10.279 1.848 0.449 0.653 0.917 0.500 CB 1.048 21 residues pruned to eliminate duplicates Z: 13 9.851 1.667 0.447 0.807 1.000 0.667 CB 0.902 12 residues pruned to eliminate duplicates Z: 12 9.787 1.896 0.250 0.837 0.909 0.909 CB 1.025 11 residues pruned to eliminate duplicates Z: 13 13.535 1.752 0.635 0.819 1.000 1.000 CB 1.035 13 residues pruned to eliminate duplicates Z: 12 10.960 1.910 0.244 0.822 1.000 0.727 CB 1.053 12 residues pruned to eliminate duplicates Z: 9 8.637 1.476 0.389 0.815 1.000 0.875 CB 1.133 8 residues pruned to eliminate duplicates Z: 13 14.267 1.773 0.638 0.800 0.917 0.667 CB 1.191 14 residues pruned to eliminate duplicates Z: 13 11.150 1.702 0.531 0.808 1.000 0.667 CB 0.944 13 residues pruned to eliminate duplicates Z: 13 5.666 1.567 0.220 0.592 0.833 0.500 N 0.941 13 residues pruned to eliminate duplicates Z: 12 5.265 1.553 0.306 0.588 0.818 0.636 CB 0.879 12 residues pruned to eliminate duplicates Z: 10 10.161 1.940 0.509 0.447 0.889 0.333 N 1.375 9 residues pruned to eliminate duplicates Z: 6 4.924 1.743 0.599 0.313 0.800 0.200 CB 1.215 6 residues pruned to eliminate duplicates Z: 9 7.348 1.928 0.531 0.397 0.875 0.500 CB 1.122 9 residues pruned to eliminate duplicates Z: 14 6.702 1.771 0.289 0.334 0.846 0.462 CB 1.155 14 residues pruned to eliminate duplicates Z: 18 7.649 1.902 0.281 0.300 0.765 0.294 CB 1.245 18 residues pruned to eliminate duplicates Z: 7 5.587 1.763 0.635 0.375 0.833 0.333 CB 1.085 7 residues pruned to eliminate duplicates Z: 17 10.089 1.901 0.249 0.351 0.938 0.375 CB 1.333 17 residues pruned to eliminate duplicates Z: 26 10.385 1.775 0.301 0.364 0.840 0.480 CB 1.239 25 residues pruned to eliminate duplicates 6 1.935 1.718 0.066 0.318 0.600 0.400 CB 0.964 ? Z: 18 17.992 1.961 0.367 0.757 0.941 0.588 CB 1.376 27 residues pruned to eliminate duplicates Z: 11 19.517 2.074 0.397 0.850 1.000 0.800 CB 1.578 13 residues pruned to eliminate duplicates Z: 16 16.535 1.963 0.322 0.714 0.933 0.400 CB 1.452 16 residues pruned to eliminate duplicates Z: 14 13.783 1.896 0.205 0.845 0.923 0.615 CB 1.348 14 residues pruned to eliminate duplicates Z: 15 17.977 1.923 0.408 0.815 0.929 0.643 CB 1.453 15 residues pruned to eliminate duplicates Z: 11 11.984 1.906 0.296 0.719 0.900 0.500 N 1.399 11 residues pruned to eliminate duplicates Z: 10 12.749 2.020 0.150 0.842 1.000 0.778 CB 1.363 10 residues pruned to eliminate duplicates Z: 21 13.645 1.886 0.338 0.551 0.900 0.700 CB 1.278 18 residues pruned to eliminate duplicates Z: 17 17.065 1.866 0.340 0.796 0.938 0.562 CB 1.404 17 residues pruned to eliminate duplicates Z: 12 12.157 1.945 0.438 0.709 0.818 0.364 CB 1.326 12 residues pruned to eliminate duplicates Z: 17 13.791 1.911 0.490 0.688 0.750 0.500 CB 1.360 17 residues pruned to eliminate duplicates Z: 28 12.040 1.763 0.373 0.576 0.852 0.556 CB 1.044 23 residues pruned to eliminate duplicates Z: 18 17.209 1.785 0.531 0.795 0.941 0.706 N 1.253 18 residues pruned to eliminate duplicates Z: 18 13.536 1.847 0.439 0.647 0.824 0.471 CB 1.308 18 residues pruned to eliminate duplicates Z: 14 13.240 1.865 0.452 0.756 0.923 0.462 CB 1.170 14 residues pruned to eliminate duplicates Z: 15 9.644 1.718 0.644 0.764 0.786 0.357 N 0.919 15 residues pruned to eliminate duplicates Z: 15 10.149 1.774 0.645 0.646 0.786 0.429 N 1.032 15 residues pruned to eliminate duplicates Z: 15 12.821 1.803 0.743 0.718 0.857 0.500 N 1.045 15 residues pruned to eliminate duplicates Z: 11 14.257 2.013 0.598 0.593 0.900 0.800 N 1.425 12 residues pruned to eliminate duplicates Z: 14 17.307 1.944 0.503 0.762 0.923 0.769 CB 1.410 13 residues pruned to eliminate duplicates Z: 13 19.462 1.976 0.598 0.736 0.917 0.917 CB 1.570 13 residues pruned to eliminate duplicates Z: 24 20.984 1.924 0.630 0.589 0.957 0.565 CB 1.338 24 residues pruned to eliminate duplicates Z: 10 14.847 1.913 0.705 0.684 0.778 0.444 O 1.648 10 residues pruned to eliminate duplicates Z: 17 19.802 1.983 0.711 0.649 0.938 0.688 CB 1.354 17 residues pruned to eliminate duplicates Z: 11 18.085 1.891 0.903 0.748 0.900 0.800 N 1.415 11 residues pruned to eliminate duplicates Z: 12 16.023 2.045 0.726 0.613 0.818 0.818 N 1.504 12 residues pruned to eliminate duplicates Z: 25 19.785 1.873 0.721 0.558 0.875 0.458 CB 1.354 25 residues pruned to eliminate duplicates Z: 11 25.460 1.941 1.107 0.783 1.000 0.500 CB 1.535 11 residues pruned to eliminate duplicates Z: 27 15.989 1.879 0.587 0.476 0.808 0.538 CB 1.334 27 residues pruned to eliminate duplicates Z: 17 18.364 2.000 0.632 0.627 0.938 0.750 CB 1.331 17 residues pruned to eliminate duplicates Z: 15 12.881 1.947 0.547 0.400 0.857 0.571 CB 1.481 15 residues pruned to eliminate duplicates Z: 19 12.715 1.834 0.585 0.342 0.778 0.444 N 1.574 18 residues pruned to eliminate duplicates Z: 6 4.979 1.555 0.160 0.485 1.000 0.400 N 1.254 Z: 6 5.331 1.879 0.019 0.512 0.800 0.200 N 1.538 11 residues pruned to eliminate duplicates Z: 6 2.206 1.352 0.802 0.236 0.600 0.000 N 0.917 Z: 19 13.759 1.924 0.492 0.539 0.778 0.444 CB 1.398 25 residues pruned to eliminate duplicates Z: 11 12.616 2.154 0.558 0.458 0.800 0.600 CB 1.552 Z: 16 12.460 1.972 0.657 0.338 0.867 0.467 CB 1.355 36 residues pruned to eliminate duplicates Z: 21 10.918 1.794 0.416 0.432 0.800 0.500 CB 1.289 17 residues pruned to eliminate duplicates Z: 7 15.626 2.225 0.391 0.688 1.000 0.833 N 1.735 7 residues pruned to eliminate duplicates Z: 18 11.010 1.889 0.475 0.429 0.706 0.529 N 1.461 23 residues pruned to eliminate duplicates Z: 14 14.035 1.845 0.512 0.834 0.769 0.538 N 1.361 14 residues pruned to eliminate duplicates Z: 16 17.078 1.924 0.670 0.518 0.933 0.667 CB 1.444 16 residues pruned to eliminate duplicates Z: 15 19.363 1.913 0.518 0.856 1.000 0.857 CB 1.314 14 residues pruned to eliminate duplicates Z: 16 18.080 1.810 0.591 0.831 1.000 0.800 CB 1.217 16 residues pruned to eliminate duplicates Z: 21 19.736 1.950 0.442 0.661 0.950 0.750 CB 1.423 21 residues pruned to eliminate duplicates Z: 19 18.640 1.992 0.473 0.679 0.833 0.667 CB 1.525 19 residues pruned to eliminate duplicates Z: 27 18.986 1.897 0.454 0.590 0.885 0.500 CB 1.400 18 residues pruned to eliminate duplicates Z: 17 17.686 1.768 0.561 0.796 0.938 0.688 CB 1.318 17 residues pruned to eliminate duplicates Z: 16 16.722 1.896 0.291 0.813 0.933 0.800 CB 1.439 16 residues pruned to eliminate duplicates Z: 15 17.400 1.924 0.344 0.816 1.000 0.786 CB 1.367 15 residues pruned to eliminate duplicates Z: 15 16.079 1.861 0.484 0.753 0.929 0.571 CB 1.338 15 residues pruned to eliminate duplicates Z: 10 3.225 1.484 0.394 0.158 0.778 0.333 N 1.016 Z: 11 4.904 1.651 0.345 0.268 0.800 0.100 CB 1.137 Z: 7 4.290 1.507 0.250 0.826 1.000 0.333 CB 0.701 16 residues pruned to eliminate duplicates Z: 16 12.142 1.834 0.222 0.789 0.867 0.600 CB 1.252 23 residues pruned to eliminate duplicates Z: 12 19.629 1.941 0.594 0.846 1.000 0.727 CB 1.421 14 residues pruned to eliminate duplicates Z: 18 12.554 1.741 0.513 0.743 0.824 0.647 CB 1.130 18 residues pruned to eliminate duplicates Z: 18 17.872 1.785 0.562 0.824 1.000 0.765 CB 1.175 17 residues pruned to eliminate duplicates Z: 13 17.024 1.871 0.352 0.893 1.000 0.833 CB 1.395 13 residues pruned to eliminate duplicates Z: 18 10.393 1.883 0.503 0.437 0.882 0.647 CB 1.078 18 residues pruned to eliminate duplicates Z: 12 17.235 2.033 0.513 0.600 1.000 0.727 CB 1.536 11 residues pruned to eliminate duplicates Z: 14 12.884 1.730 0.325 0.765 0.923 0.923 O 1.335 14 residues pruned to eliminate duplicates Z: 14 12.308 1.789 0.326 0.719 0.923 0.769 CB 1.279 14 residues pruned to eliminate duplicates Z: 13 21.565 1.904 0.789 0.839 1.000 0.917 CB 1.365 14 residues pruned to eliminate duplicates Z: 17 22.192 1.875 0.665 0.827 1.000 0.688 CB 1.339 17 residues pruned to eliminate duplicates Z: 15 16.841 1.824 0.667 0.604 0.929 0.786 N 1.443 15 residues pruned to eliminate duplicates Z: 14 12.172 1.917 0.510 0.474 0.923 0.615 CB 1.297 14 residues pruned to eliminate duplicates Z: 12 13.276 1.727 0.673 0.495 1.000 0.727 O 1.392 12 residues pruned to eliminate duplicates 7 1.821 1.406 0.556 0.210 0.500 0.167 O 0.957 ? Z: 9 2.615 1.792 0.189 0.267 0.500 0.125 CB 1.132 6 residues pruned to eliminate duplicates Z: 10 16.856 1.845 0.598 0.838 1.000 0.778 N 1.424 10 residues pruned to eliminate duplicates Z: 17 11.797 1.732 0.377 0.600 0.875 0.562 N 1.285 14 residues pruned to eliminate duplicates Z: 11 17.735 1.817 0.606 0.840 1.000 0.800 N 1.434 11 residues pruned to eliminate duplicates Z: 10 15.388 1.786 0.850 0.854 0.889 0.778 N 1.291 10 residues pruned to eliminate duplicates Z: 13 16.216 1.795 0.551 0.791 0.917 0.500 N 1.420 13 residues pruned to eliminate duplicates Z: 11 8.884 1.829 0.641 0.574 0.700 0.500 N 1.245 11 residues pruned to eliminate duplicates Z: 8 15.703 2.003 0.674 0.627 1.000 0.857 N 1.570 8 residues pruned to eliminate duplicates Z: 9 11.340 1.889 0.518 0.655 0.875 0.875 N 1.384 9 residues pruned to eliminate duplicates Z: 10 15.685 1.773 0.803 0.718 1.000 0.556 N 1.343 10 residues pruned to eliminate duplicates Z: 10 13.791 1.710 0.595 0.844 0.889 0.889 N 1.411 10 residues pruned to eliminate duplicates Z: 10 17.334 1.737 0.850 0.770 1.000 0.889 CB 1.416 9 residues pruned to eliminate duplicates Z: 6 2.996 1.568 0.202 0.524 0.600 0.200 N 1.157 6 residues pruned to eliminate duplicates Z: 11 8.038 2.007 0.295 0.370 0.700 0.700 CB 1.605 10 residues pruned to eliminate duplicates Z: 17 16.585 1.887 0.362 0.755 1.000 0.688 CB 1.285 19 residues pruned to eliminate duplicates Z: 15 17.032 1.864 0.372 0.837 1.000 1.000 CB 1.331 15 residues pruned to eliminate duplicates Z: 24 16.928 1.926 0.346 0.594 0.913 0.522 CB 1.363 22 residues pruned to eliminate duplicates Z: 14 16.434 1.764 0.547 0.837 0.923 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 24 18.288 1.957 0.350 0.560 0.957 0.609 CB 1.424 24 residues pruned to eliminate duplicates Z: 10 6.412 1.850 0.449 0.418 0.667 0.333 N 1.303 10 residues pruned to eliminate duplicates Z: 10 10.568 1.999 0.332 0.657 0.778 0.556 CB 1.471 10 residues pruned to eliminate duplicates Z: 30 14.693 1.845 0.362 0.502 0.862 0.483 CB 1.256 30 residues pruned to eliminate duplicates Z: 8 5.968 1.869 0.597 0.562 0.714 0.571 CB 0.996 8 residues pruned to eliminate duplicates Z: 12 18.858 1.940 0.567 0.849 1.000 0.727 CB 1.387 12 residues pruned to eliminate duplicates Z: 12 17.241 1.928 0.763 0.886 1.000 0.727 CB 1.103 12 residues pruned to eliminate duplicates Z: 12 19.759 1.929 0.490 0.890 1.000 0.909 CB 1.491 12 residues pruned to eliminate duplicates Z: 20 14.823 1.774 0.739 0.615 0.842 0.632 CB 1.175 20 residues pruned to eliminate duplicates Z: 14 13.037 1.771 0.602 0.737 0.923 0.538 CB 1.116 14 residues pruned to eliminate duplicates Z: 6 4.544 1.735 0.054 0.283 1.000 0.200 CB 1.418 5 residues pruned to eliminate duplicates Z: 6 2.418 1.737 0.033 0.190 0.800 0.600 O 1.092 6 residues pruned to eliminate duplicates Z: 14 9.555 1.905 0.254 0.331 0.846 0.462 CB 1.578 14 residues pruned to eliminate duplicates Z: 12 10.147 2.050 0.093 0.338 0.909 0.545 CB 1.792 12 residues pruned to eliminate duplicates Z: 12 14.205 2.064 0.210 0.465 1.000 0.545 O 1.777 13 residues pruned to eliminate duplicates Z: 8 6.916 1.625 0.290 0.662 0.857 0.571 CB 1.251 8 residues pruned to eliminate duplicates Z: 6 8.686 1.935 0.537 0.876 1.000 1.000 CB 0.950 6 residues pruned to eliminate duplicates Z: 8 10.492 1.910 0.434 0.750 0.857 0.714 CB 1.351 9 residues pruned to eliminate duplicates Z: 11 8.235 1.696 0.392 0.806 1.000 0.700 CB 0.845 10 residues pruned to eliminate duplicates Z: 11 7.170 1.666 0.299 0.840 1.000 0.800 CB 0.782 11 residues pruned to eliminate duplicates Z: 10 5.673 1.748 0.245 0.644 0.667 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 11 9.252 1.775 0.519 0.558 0.900 0.500 CB 1.140 8 residues pruned to eliminate duplicates Z: 12 11.860 1.741 0.442 0.878 1.000 0.727 CB 1.033 12 residues pruned to eliminate duplicates Z: 14 12.891 1.708 0.536 0.788 1.000 0.538 CB 1.058 13 residues pruned to eliminate duplicates Z: 14 8.428 1.715 0.243 0.739 0.923 0.462 CB 0.959 14 residues pruned to eliminate duplicates Z: 6 5.742 1.545 0.657 0.557 0.800 0.200 CB 1.186 5 residues pruned to eliminate duplicates Z: 8 8.964 1.650 0.724 0.821 1.000 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 8 8.154 1.678 0.612 0.747 1.000 0.429 CB 0.914 8 residues pruned to eliminate duplicates Z: 8 2.738 1.724 0.239 0.233 0.571 0.429 CB 1.156 Z: 16 16.224 1.856 0.344 0.719 1.000 0.800 CB 1.378 16 residues pruned to eliminate duplicates Z: 14 8.420 1.838 0.179 0.522 0.846 0.462 CB 1.246 14 residues pruned to eliminate duplicates Z: 11 12.438 1.988 0.300 0.746 0.900 0.800 CB 1.357 11 residues pruned to eliminate duplicates Z: 22 11.987 1.692 0.436 0.534 0.857 0.619 CB 1.215 22 residues pruned to eliminate duplicates Z: 16 14.590 1.759 0.273 0.790 0.933 0.867 CB 1.397 19 residues pruned to eliminate duplicates Z: 15 15.516 1.795 0.304 0.798 1.000 0.571 CB 1.364 15 residues pruned to eliminate duplicates Z: 13 14.266 1.887 0.496 0.574 1.000 0.667 CB 1.359 13 residues pruned to eliminate duplicates Z: 14 10.462 1.805 0.290 0.641 0.923 0.692 CB 1.184 14 residues pruned to eliminate duplicates Z: 12 10.266 1.840 0.319 0.788 0.818 0.818 CB 1.210 12 residues pruned to eliminate duplicates Z: 18 13.007 1.786 0.269 0.578 0.941 0.529 CB 1.372 18 residues pruned to eliminate duplicates Z: 19 15.137 1.796 0.517 0.625 0.889 0.611 CB 1.309 18 residues pruned to eliminate duplicates Z: 14 18.875 1.866 0.529 0.846 1.000 0.846 CB 1.363 14 residues pruned to eliminate duplicates Z: 14 16.631 1.853 0.294 0.844 1.000 0.615 CB 1.431 14 residues pruned to eliminate duplicates 8 1.543 1.554 -0.050 0.162 0.571 0.429 O 1.044 ? Z: 6 2.317 1.531 0.184 0.244 0.800 0.200 N 0.960 6 residues pruned to eliminate duplicates Z: 8 6.793 1.861 0.257 0.674 0.714 0.571 CB 1.310 5 residues pruned to eliminate duplicates Z: 14 12.426 1.879 0.304 0.836 0.846 0.846 N 1.244 20 residues pruned to eliminate duplicates Z: 13 14.773 1.904 0.465 0.789 0.917 0.500 CB 1.294 13 residues pruned to eliminate duplicates Z: 12 9.270 1.781 0.615 0.474 0.727 0.364 N 1.373 12 residues pruned to eliminate duplicates Z: 15 10.364 1.860 0.500 0.640 0.857 0.571 CB 1.015 15 residues pruned to eliminate duplicates Z: 15 9.986 1.818 0.599 0.631 0.786 0.571 CB 1.033 15 residues pruned to eliminate duplicates Z: 26 13.764 1.815 0.364 0.508 0.800 0.640 N 1.378 12 residues pruned to eliminate duplicates Z: 10 10.580 2.019 0.192 0.843 0.778 0.778 N 1.402 10 residues pruned to eliminate duplicates Z: 16 11.526 1.831 0.245 0.651 0.867 0.400 N 1.308 16 residues pruned to eliminate duplicates Z: 15 10.652 1.910 0.408 0.703 0.786 0.286 N 1.120 15 residues pruned to eliminate duplicates Z: 16 9.880 1.950 0.228 0.630 0.733 0.400 CB 1.285 16 residues pruned to eliminate duplicates Z: 13 12.701 2.034 0.311 0.841 0.833 0.417 CB 1.231 13 residues pruned to eliminate duplicates Z: 21 13.993 1.906 0.390 0.586 0.900 0.450 CB 1.208 21 residues pruned to eliminate duplicates Z: 21 15.769 1.873 0.427 0.630 0.900 0.650 CB 1.297 43 residues pruned to eliminate duplicates Z: 10 8.432 1.769 0.211 0.487 1.000 0.667 N 1.329 10 residues pruned to eliminate duplicates Z: 16 12.537 1.912 0.441 0.650 0.800 0.467 CB 1.277 16 residues pruned to eliminate duplicates Z: 11 10.198 1.981 0.433 0.667 0.800 0.400 CB 1.217 Z: 11 7.712 1.882 0.380 0.719 0.900 0.600 CB 0.856 11 residues pruned to eliminate duplicates Z: 11 12.069 2.065 0.326 0.684 1.000 0.500 CB 1.177 11 residues pruned to eliminate duplicates Z: 10 14.194 2.013 0.505 0.735 1.000 0.667 CB 1.264 36 residues pruned to eliminate duplicates Z: 9 14.120 2.167 0.413 0.846 1.000 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 10 12.739 2.138 0.392 0.782 0.889 0.444 CB 1.252 10 residues pruned to eliminate duplicates Z: 11 11.482 2.035 0.569 0.710 0.900 0.600 CB 1.044 9 residues pruned to eliminate duplicates Z: 12 11.249 1.974 0.266 0.679 1.000 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 11 14.826 2.078 0.555 0.695 1.000 0.700 CB 1.214 11 residues pruned to eliminate duplicates Z: 8 7.331 1.964 0.338 0.497 1.000 0.571 N 1.057 8 residues pruned to eliminate duplicates Z: 7 6.173 1.917 0.501 0.206 0.833 0.167 CB 1.488 7 residues pruned to eliminate duplicates Z: 11 15.601 2.054 0.091 0.809 1.000 0.700 CB 1.682 11 residues pruned to eliminate duplicates Z: 12 19.579 2.004 0.453 0.751 1.000 0.636 CB 1.620 14 residues pruned to eliminate duplicates Z: 11 24.613 2.096 0.499 0.872 1.000 1.000 N 1.806 11 residues pruned to eliminate duplicates Z: 20 10.348 1.748 0.248 0.564 0.842 0.474 N 1.214 20 residues pruned to eliminate duplicates Z: 12 17.894 2.040 0.346 0.823 0.909 0.818 N 1.633 12 residues pruned to eliminate duplicates Z: 10 25.050 2.082 0.595 0.911 1.000 0.889 N 1.783 10 residues pruned to eliminate duplicates Z: 11 26.563 2.079 0.743 0.804 1.000 0.600 CB 1.778 11 residues pruned to eliminate duplicates Z: 12 24.537 2.032 0.476 0.885 1.000 0.909 CB 1.781 12 residues pruned to eliminate duplicates Z: 10 21.012 2.094 0.461 0.887 1.000 0.889 CB 1.651 10 residues pruned to eliminate duplicates Z: 11 6.307 1.672 0.428 0.460 0.700 0.500 N 1.243 Z: 12 12.546 1.664 0.741 0.803 0.909 0.727 CB 1.103 20 residues pruned to eliminate duplicates Z: 13 13.470 1.571 0.643 0.842 0.917 0.667 CB 1.224 13 residues pruned to eliminate duplicates Z: 11 11.203 1.676 0.769 0.668 0.900 0.600 CB 1.137 11 residues pruned to eliminate duplicates Z: 11 12.664 1.648 0.669 0.790 0.900 0.800 CB 1.254 11 residues pruned to eliminate duplicates Z: 9 5.950 1.743 0.466 0.534 0.750 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 8 6.067 1.537 0.474 0.636 0.857 0.429 CB 1.039 6 residues pruned to eliminate duplicates Z: 12 8.232 1.663 0.628 0.626 0.818 0.364 CB 0.995 14 residues pruned to eliminate duplicates Z: 8 6.733 1.492 0.466 0.728 1.000 0.429 CB 0.947 Z: 6 3.704 1.876 0.124 0.362 0.600 0.200 CB 1.518 4 residues pruned to eliminate duplicates Z: 8 4.293 1.829 -0.046 0.213 0.857 0.143 CB 1.521 10 residues pruned to eliminate duplicates Z: 8 8.644 1.402 0.597 0.751 1.000 0.714 CB 1.167 13 residues pruned to eliminate duplicates Z: 7 9.119 1.383 0.980 0.791 1.000 0.333 O 1.054 7 residues pruned to eliminate duplicates Z: 11 4.364 1.529 0.646 0.355 0.700 0.100 CB 0.916 11 residues pruned to eliminate duplicates Z: 8 3.938 1.515 0.770 0.331 0.714 0.143 CB 0.935 8 residues pruned to eliminate duplicates Z: 11 4.215 1.698 0.493 0.111 0.600 0.400 CB 1.434 10 residues pruned to eliminate duplicates Z: 14 15.218 1.860 0.603 0.677 0.846 0.615 O 1.421 14 residues pruned to eliminate duplicates Z: 15 13.001 1.903 0.453 0.636 0.857 0.500 CB 1.290 15 residues pruned to eliminate duplicates Z: 14 11.428 1.917 0.604 0.578 0.769 0.615 N 1.243 14 residues pruned to eliminate duplicates Z: 14 8.458 1.787 0.611 0.495 0.769 0.308 CB 1.066 14 residues pruned to eliminate duplicates Z: 15 6.553 1.756 0.499 0.217 0.786 0.214 CB 1.182 13 residues pruned to eliminate duplicates Z: 11 15.300 2.022 0.398 0.659 1.000 0.500 CB 1.476 11 residues pruned to eliminate duplicates Z: 14 12.213 1.875 0.377 0.491 0.923 0.462 CB 1.435 14 residues pruned to eliminate duplicates Z: 12 8.759 1.893 0.434 0.509 0.727 0.545 N 1.326 12 residues pruned to eliminate duplicates Z: 14 15.229 1.991 0.394 0.665 0.923 0.385 CB 1.415 14 residues pruned to eliminate duplicates Z: 16 7.922 1.805 0.480 0.544 0.667 0.400 CB 1.100 14 residues pruned to eliminate duplicates Z: 13 18.908 1.948 0.606 0.753 0.917 0.500 CB 1.519 19 residues pruned to eliminate duplicates Z: 15 20.423 1.927 0.814 0.743 0.929 0.643 CB 1.353 13 residues pruned to eliminate duplicates Z: 6 5.851 1.983 0.573 0.602 0.600 0.000 CB 1.268 6 residues pruned to eliminate duplicates Z: 11 3.991 1.497 0.147 0.318 0.800 0.400 CB 1.124 Z: 7 6.132 1.193 1.181 0.611 1.000 0.833 N 0.866 6 residues pruned to eliminate duplicates 517 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 12 E: 6 F: 6 G: 19 H: 7 I: 12 J: 13 K: 14 L: 10 M: 7 N: 10 O: 13 P: 12 Q: 41 R: 15 S: 23 T: 9 U: 12 V: 19 W: 30 X: 18 Y: 18 Z: 26 Z: 12 Z: 15 Z: 17 Z: 25 Z: 12 Z: 11 Z: 12 Z: 12 Z: 15 Z: 12 CC for partial structure against native data = 19.83 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.508, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.573, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.630, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.626, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4254 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 936 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.823 1.807 0.543 0.716 0.818 0.727 O 1.393 B: 11 21.371 1.944 0.586 0.848 1.000 0.900 O 1.626 12 residues pruned to eliminate duplicates C: 6 3.590 1.738 0.046 0.380 0.800 0.600 CB 1.254 D: 13 14.301 1.627 0.818 0.809 1.000 0.667 CB 1.066 E: 12 4.280 1.718 0.424 0.378 0.727 0.455 CB 0.827 F: 14 14.210 1.825 0.438 0.833 1.000 0.846 CB 1.126 15 residues pruned to eliminate duplicates G: 7 8.054 1.891 0.821 0.512 0.833 0.500 CB 1.132 H: 10 16.478 1.951 0.613 0.786 0.889 0.778 O 1.527 10 residues pruned to eliminate duplicates I: 12 16.310 1.844 0.488 0.791 0.909 0.636 O 1.527 12 residues pruned to eliminate duplicates J: 10 10.657 2.054 0.430 0.522 0.889 0.778 CB 1.331 K: 12 7.884 1.926 0.249 0.424 0.818 0.364 CB 1.307 L: 12 7.734 1.906 0.133 0.392 0.909 0.636 CB 1.331 M: 14 13.556 1.857 0.390 0.816 0.923 0.846 CB 1.199 7 residues pruned to eliminate duplicates N: 13 4.503 1.848 0.105 0.367 0.583 0.250 CB 1.259 O: 9 6.937 1.820 0.224 0.520 0.875 0.375 CB 1.233 P: 17 11.512 1.839 0.460 0.736 0.875 0.625 CB 0.991 Q: 9 6.869 1.713 0.281 0.614 0.875 0.500 CB 1.136 R: 6 2.362 1.944 -0.035 0.377 0.800 0.600 CB 0.802 S: 9 13.134 2.127 0.486 0.711 0.875 0.750 CB 1.386 T: 16 7.706 1.739 0.203 0.333 0.867 0.333 N 1.317 9 residues pruned to eliminate duplicates U: 7 7.625 1.877 0.172 0.853 1.000 0.833 CB 1.046 V: 11 12.157 1.786 0.274 0.781 1.000 0.900 CB 1.318 W: 17 9.445 1.915 0.259 0.431 0.875 0.375 CB 1.202 X: 15 11.431 1.755 0.217 0.757 0.857 0.643 CB 1.328 Y: 7 5.996 1.745 0.423 0.559 0.833 0.833 N 1.116 Z: 9 5.136 1.702 -0.055 0.555 0.875 0.750 CB 1.223 Z: 14 9.670 1.913 0.112 0.455 0.923 0.538 CB 1.431 13 residues pruned to eliminate duplicates Z: 14 16.315 2.002 0.451 0.740 0.923 0.769 CB 1.361 13 residues pruned to eliminate duplicates Z: 7 5.355 1.717 0.032 0.440 0.833 0.500 O 1.575 Z: 11 18.257 1.932 0.414 0.916 1.000 0.800 CB 1.492 11 residues pruned to eliminate duplicates Z: 8 9.161 1.820 0.469 0.602 1.000 0.571 CB 1.175 Z: 12 6.910 1.995 0.228 0.516 0.727 0.364 CB 1.151 12 residues pruned to eliminate duplicates Z: 7 12.366 1.965 0.091 0.840 1.000 0.833 CB 1.757 Z: 15 7.435 1.670 0.256 0.596 0.857 0.500 CB 1.009 Z: 15 13.411 1.860 0.658 0.580 0.857 0.571 CB 1.255 Z: 7 7.188 2.023 0.195 0.728 1.000 0.500 CB 0.988 Z: 8 9.527 1.961 0.544 0.736 0.857 0.714 CB 1.122 Z: 9 12.372 1.962 0.408 0.733 0.750 0.750 N 1.713 9 residues pruned to eliminate duplicates Z: 6 5.421 1.746 0.672 0.799 1.000 1.000 CB 0.639 Z: 10 5.222 1.583 0.559 0.550 0.667 0.444 CB 1.007 7 residues pruned to eliminate duplicates Z: 7 8.466 1.845 0.300 0.507 1.000 0.833 CB 1.432 Z: 14 16.372 1.804 0.525 0.793 0.923 0.538 N 1.383 14 residues pruned to eliminate duplicates Z: 6 3.057 1.762 0.539 0.588 0.600 0.400 CB 0.772 6 residues pruned to eliminate duplicates Z: 6 5.267 1.863 0.320 0.606 0.800 0.600 CB 1.083 Z: 6 3.627 1.461 1.111 0.317 0.800 0.600 CB 0.805 Z: 14 8.491 1.769 0.190 0.401 0.923 0.385 CB 1.345 14 residues pruned to eliminate duplicates Z: 10 13.308 1.765 0.369 0.847 1.000 1.000 CB 1.363 Z: 12 13.634 2.049 0.346 0.666 0.909 0.455 CB 1.406 Z: 9 12.071 1.969 0.547 0.767 0.750 0.625 CB 1.474 9 residues pruned to eliminate duplicates Z: 14 14.455 1.863 0.553 0.817 0.923 0.692 CB 1.139 Z: 13 22.661 1.806 0.887 0.873 1.000 0.917 CB 1.397 12 residues pruned to eliminate duplicates Z: 10 15.766 1.796 0.574 0.879 1.000 0.889 N 1.348 9 residues pruned to eliminate duplicates Z: 10 13.633 1.818 0.739 0.840 0.889 0.667 N 1.206 9 residues pruned to eliminate duplicates Z: 8 9.176 1.903 0.150 0.832 1.000 0.714 CB 1.190 8 residues pruned to eliminate duplicates Z: 8 6.549 1.698 -0.036 0.737 1.000 0.714 CB 1.222 8 residues pruned to eliminate duplicates Z: 8 4.771 1.944 -0.025 0.355 0.857 0.571 CB 1.299 Z: 11 13.040 1.796 0.492 0.713 0.900 0.700 O 1.409 11 residues pruned to eliminate duplicates Z: 13 16.362 1.947 0.480 0.687 1.000 0.833 CB 1.381 15 residues pruned to eliminate duplicates Z: 6 4.440 1.768 0.419 0.743 1.000 0.800 CB 0.637 Z: 9 7.874 1.684 0.425 0.465 0.875 0.375 N 1.374 Z: 13 20.199 1.866 0.585 0.870 1.000 0.750 CB 1.439 17 residues pruned to eliminate duplicates Z: 16 11.591 1.826 0.136 0.835 0.933 0.733 CB 1.158 14 residues pruned to eliminate duplicates Z: 10 8.304 1.854 0.177 0.413 0.889 0.667 CB 1.564 7 residues pruned to eliminate duplicates Z: 6 4.524 1.718 0.256 0.491 0.800 0.600 CB 1.182 Z: 13 15.739 1.891 0.582 0.797 1.000 0.667 CB 1.171 13 residues pruned to eliminate duplicates Z: 11 5.914 1.698 0.073 0.608 0.900 0.800 CB 1.030 9 residues pruned to eliminate duplicates Z: 12 8.990 1.969 -0.024 0.397 1.000 0.273 CB 1.572 12 residues pruned to eliminate duplicates Z: 12 13.625 1.934 0.319 0.875 0.909 0.727 CB 1.289 Z: 14 15.075 1.848 0.339 0.877 0.923 0.923 CB 1.330 14 residues pruned to eliminate duplicates Z: 11 11.266 1.998 0.225 0.770 1.000 0.600 CB 1.146 7 residues pruned to eliminate duplicates Z: 6 8.255 1.907 0.777 0.861 1.000 0.800 CB 0.800 Z: 10 13.169 1.943 0.137 0.788 1.000 0.667 CB 1.544 10 residues pruned to eliminate duplicates Z: 11 11.076 1.887 0.256 0.720 0.800 0.600 O 1.515 11 residues pruned to eliminate duplicates Z: 10 5.283 1.642 0.558 0.288 0.667 0.444 O 1.310 Z: 9 8.704 1.746 0.218 0.890 1.000 1.000 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 5.348 1.872 0.116 0.677 0.600 0.600 O 1.622 Z: 6 3.459 1.704 0.721 0.255 0.600 0.400 CB 1.165 Z: 9 6.368 1.894 0.481 0.471 0.750 0.500 CB 1.102 10 residues pruned to eliminate duplicates Z: 11 4.889 1.584 0.139 0.447 0.800 0.500 CB 1.130 Z: 13 11.730 1.914 0.605 0.562 0.917 0.583 CB 1.131 11 residues pruned to eliminate duplicates Z: 9 12.443 2.103 0.477 0.664 0.875 0.750 CB 1.391 9 residues pruned to eliminate duplicates Z: 11 5.740 1.789 0.248 0.525 1.000 0.400 CB 0.793 Z: 11 20.775 1.986 0.501 0.847 1.000 0.800 CB 1.636 12 residues pruned to eliminate duplicates Z: 13 9.962 1.860 0.486 0.843 0.750 0.583 CB 1.033 13 residues pruned to eliminate duplicates Z: 9 16.071 2.169 0.664 0.764 0.875 0.875 CB 1.424 15 residues pruned to eliminate duplicates Z: 11 6.252 1.733 0.560 0.499 0.800 0.200 CB 0.914 Z: 7 2.369 1.308 0.380 0.262 0.833 0.500 N 0.844 Z: 7 4.220 1.852 1.083 0.693 0.833 0.667 CB 0.449 Z: 10 6.150 1.713 0.119 0.445 1.000 0.444 CB 1.131 10 residues pruned to eliminate duplicates Z: 9 11.052 2.108 0.582 0.620 0.875 0.500 CB 1.195 9 residues pruned to eliminate duplicates Z: 9 4.213 1.789 0.384 0.607 0.500 0.250 CB 1.087 8 residues pruned to eliminate duplicates Z: 7 5.339 1.852 0.268 0.731 0.833 0.500 CB 0.904 6 residues pruned to eliminate duplicates Z: 10 16.134 2.078 0.814 0.683 0.889 0.778 CB 1.357 13 residues pruned to eliminate duplicates Z: 12 7.901 1.766 0.074 0.794 1.000 0.727 CB 0.970 12 residues pruned to eliminate duplicates Z: 10 4.597 1.612 0.283 0.647 0.667 0.444 CB 0.969 10 residues pruned to eliminate duplicates Z: 6 9.116 1.913 0.164 0.826 1.000 1.000 CB 1.381 Z: 16 7.248 1.684 0.041 0.526 0.933 0.533 CB 1.115 15 residues pruned to eliminate duplicates Z: 9 6.051 1.695 0.320 0.470 0.875 0.750 CB 1.126 6 residues pruned to eliminate duplicates Z: 14 9.378 1.810 0.107 0.762 0.923 0.615 CB 1.113 6 residues pruned to eliminate duplicates Z: 11 7.233 1.669 0.403 0.525 0.800 0.500 CB 1.192 Z: 10 6.948 2.039 0.055 0.346 0.889 0.556 CB 1.433 10 residues pruned to eliminate duplicates Z: 9 11.366 1.749 0.605 0.638 1.000 0.625 N 1.258 9 residues pruned to eliminate duplicates Z: 13 15.677 1.895 0.446 0.853 1.000 0.833 CB 1.220 13 residues pruned to eliminate duplicates Z: 14 8.447 1.866 0.114 0.562 0.923 0.231 CB 1.150 Z: 12 9.492 1.817 0.439 0.602 0.818 0.636 CB 1.214 12 residues pruned to eliminate duplicates Z: 16 6.349 1.405 0.613 0.321 0.733 0.467 CB 1.202 Z: 9 8.996 1.841 0.649 0.746 0.875 0.500 CB 0.961 Z: 11 7.043 1.854 0.385 0.666 0.900 0.800 CB 0.827 Z: 12 18.183 1.987 0.580 0.763 1.000 0.727 CB 1.383 12 residues pruned to eliminate duplicates Z: 13 6.071 1.849 0.305 0.334 0.667 0.500 CB 1.307 12 residues pruned to eliminate duplicates Z: 7 9.557 2.085 0.389 0.832 0.833 0.667 CB 1.214 Z: 16 8.431 1.756 0.474 0.323 0.867 0.467 CB 1.179 Z: 12 9.728 1.775 0.319 0.672 0.818 0.545 O 1.306 12 residues pruned to eliminate duplicates Z: 10 5.468 1.609 0.095 0.497 0.889 0.444 CB 1.168 Z: 12 16.703 1.828 0.744 0.884 0.818 0.727 CB 1.395 12 residues pruned to eliminate duplicates Z: 21 12.158 1.863 0.467 0.341 0.750 0.300 O 1.578 9 residues pruned to eliminate duplicates Z: 14 13.260 1.859 0.149 0.842 1.000 0.615 CB 1.282 14 residues pruned to eliminate duplicates Z: 16 14.157 1.827 0.230 0.815 1.000 0.667 CB 1.238 12 residues pruned to eliminate duplicates Z: 6 3.337 1.962 -0.088 0.800 0.800 0.800 CB 0.802 Z: 9 5.597 1.937 0.269 0.837 0.875 0.875 CB 0.688 Z: 13 4.188 1.779 0.378 0.405 0.667 0.417 CB 0.817 Z: 10 8.893 1.812 0.245 0.479 1.000 0.444 N 1.342 13 residues pruned to eliminate duplicates Z: 6 3.749 1.963 0.036 0.576 1.000 1.000 CB 0.766 Z: 10 10.004 1.867 0.312 0.508 1.000 0.444 N 1.351 10 residues pruned to eliminate duplicates Z: 6 2.640 1.736 0.139 0.304 0.800 0.600 CB 0.928 Z: 11 16.904 1.909 0.307 0.917 1.000 0.800 CB 1.512 11 residues pruned to eliminate duplicates Z: 15 12.922 1.809 0.408 0.805 0.857 0.786 CB 1.212 15 residues pruned to eliminate duplicates Z: 10 7.995 1.820 0.160 0.419 0.889 0.556 N 1.546 8 residues pruned to eliminate duplicates Z: 11 9.226 1.843 0.382 0.708 0.800 0.600 CB 1.185 11 residues pruned to eliminate duplicates 7 1.469 1.635 -0.069 0.240 0.833 0.667 CB 0.639 ? Z: 11 13.869 1.789 0.831 0.747 0.800 0.700 N 1.342 11 residues pruned to eliminate duplicates Z: 12 4.157 1.721 0.074 0.638 0.636 0.545 CB 0.936 12 residues pruned to eliminate duplicates Z: 13 8.716 1.639 0.435 0.623 0.833 0.583 CB 1.143 8 residues pruned to eliminate duplicates Z: 9 4.086 1.722 0.438 0.550 0.625 0.375 CB 0.890 Z: 12 10.888 1.671 0.677 0.560 0.818 0.636 CB 1.351 12 residues pruned to eliminate duplicates Z: 7 3.927 2.030 0.342 0.842 0.833 0.833 CB 0.526 6 residues pruned to eliminate duplicates Z: 9 4.436 1.522 0.493 0.439 0.625 0.500 CB 1.176 9 residues pruned to eliminate duplicates Z: 7 3.122 1.605 0.105 0.238 0.833 0.333 O 1.169 Z: 17 13.334 1.770 0.216 0.797 1.000 0.688 CB 1.194 19 residues pruned to eliminate duplicates Z: 9 6.080 1.680 0.391 0.248 0.875 0.375 O 1.407 Z: 11 11.626 1.724 0.557 0.833 1.000 0.600 CB 1.028 16 residues pruned to eliminate duplicates Z: 7 3.026 1.735 0.370 0.249 0.500 0.500 O 1.389 Z: 6 3.581 1.506 0.484 0.376 0.800 0.200 CB 1.022 Z: 8 4.542 1.468 0.372 0.288 0.857 0.571 O 1.262 Z: 8 5.026 1.792 -0.083 0.614 0.857 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 23 11.509 1.887 0.164 0.408 0.909 0.455 CB 1.354 23 residues pruned to eliminate duplicates Z: 6 2.395 1.370 0.249 0.575 0.800 0.600 CB 0.728 Z: 6 3.051 1.432 0.502 0.289 0.800 0.400 CB 1.005 Z: 7 7.363 1.962 0.082 0.540 1.000 0.500 CB 1.362 7 residues pruned to eliminate duplicates Z: 10 17.837 1.965 0.384 0.853 1.000 0.889 CB 1.616 10 residues pruned to eliminate duplicates Z: 8 5.829 1.845 0.350 0.692 0.857 0.286 CB 0.865 Z: 11 12.665 1.909 0.416 0.697 1.000 0.600 CB 1.239 Z: 6 7.243 1.364 1.062 0.655 0.800 0.400 O 1.247 Z: 14 14.385 1.891 0.418 0.838 1.000 0.692 CB 1.113 15 residues pruned to eliminate duplicates Z: 10 9.261 1.859 0.355 0.546 1.000 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 10 6.431 1.759 0.536 0.395 0.667 0.444 N 1.329 10 residues pruned to eliminate duplicates Z: 7 12.086 1.996 0.440 0.836 1.000 1.000 CB 1.285 Z: 12 20.759 1.849 0.731 0.873 1.000 0.909 N 1.424 12 residues pruned to eliminate duplicates Z: 9 16.744 1.890 0.634 0.850 1.000 0.875 O 1.420 9 residues pruned to eliminate duplicates Z: 14 7.876 1.744 0.511 0.555 0.846 0.308 N 0.928 14 residues pruned to eliminate duplicates Z: 10 18.930 1.937 0.574 0.742 1.000 0.667 O 1.667 10 residues pruned to eliminate duplicates Z: 9 7.770 1.945 0.410 0.729 0.875 0.500 CB 0.932 9 residues pruned to eliminate duplicates Z: 6 6.088 1.960 0.392 0.557 0.800 0.800 CB 1.180 6 residues pruned to eliminate duplicates Z: 10 8.603 1.917 0.606 0.757 0.889 0.556 CB 0.834 9 residues pruned to eliminate duplicates Z: 7 8.295 1.754 0.149 0.813 1.000 0.833 CB 1.280 8 residues pruned to eliminate duplicates Z: 7 5.582 1.567 0.493 0.618 0.833 0.333 CB 1.045 9 residues pruned to eliminate duplicates Z: 8 2.828 1.626 0.039 0.690 0.857 0.714 CB 0.620 Z: 6 6.546 1.482 0.474 0.791 1.000 0.600 N 1.038 Z: 9 5.279 1.457 0.299 0.811 0.875 0.750 N 0.859 Z: 15 12.785 1.848 0.262 0.796 0.857 0.571 CB 1.319 15 residues pruned to eliminate duplicates Z: 18 14.581 1.957 0.288 0.629 0.882 0.647 N 1.408 12 residues pruned to eliminate duplicates Z: 12 10.895 1.772 0.621 0.803 0.909 0.909 CB 0.965 10 residues pruned to eliminate duplicates Z: 9 4.985 1.797 0.171 0.484 0.750 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 16 17.515 1.838 0.361 0.882 1.000 0.800 CB 1.309 18 residues pruned to eliminate duplicates Z: 10 6.735 1.669 0.113 0.544 0.889 0.556 N 1.302 Z: 9 3.418 1.663 0.397 0.359 0.750 0.250 CB 0.808 9 residues pruned to eliminate duplicates Z: 12 9.605 1.825 0.447 0.568 0.818 0.727 CB 1.255 12 residues pruned to eliminate duplicates Z: 6 3.869 1.632 0.532 0.483 0.600 0.600 O 1.173 Z: 6 7.609 1.921 0.694 0.464 0.800 0.800 CB 1.357 Z: 10 12.930 2.052 0.789 0.599 0.778 0.778 N 1.374 10 residues pruned to eliminate duplicates Z: 8 4.461 1.532 0.623 0.330 0.857 0.571 CB 0.953 Z: 8 6.286 1.853 0.005 0.585 1.000 0.857 CB 1.175 8 residues pruned to eliminate duplicates Z: 6 8.337 1.946 0.279 0.717 0.800 0.400 CB 1.538 7 residues pruned to eliminate duplicates Z: 6 3.985 1.583 0.571 0.421 0.800 0.400 O 0.972 Z: 9 7.356 1.884 0.333 0.619 0.750 0.625 CB 1.235 Z: 13 9.287 1.719 0.820 0.443 0.750 0.333 CB 1.212 13 residues pruned to eliminate duplicates Z: 10 4.150 1.679 0.368 0.354 0.667 0.222 CB 1.058 Z: 15 12.320 1.791 0.482 0.571 0.857 0.571 N 1.351 15 residues pruned to eliminate duplicates Z: 8 13.229 2.100 0.793 0.765 1.000 0.857 CB 1.050 8 residues pruned to eliminate duplicates Z: 6 2.860 1.640 -0.225 0.532 1.000 0.800 N 0.976 Z: 6 2.567 1.562 0.044 0.372 0.800 0.800 CB 1.009 Z: 9 6.422 1.890 0.081 0.762 0.875 0.875 CB 1.006 9 residues pruned to eliminate duplicates Z: 8 5.482 1.869 0.036 0.627 0.714 0.571 CB 1.329 8 residues pruned to eliminate duplicates Z: 6 5.810 1.662 0.184 0.820 0.800 0.800 O 1.250 6 residues pruned to eliminate duplicates Z: 10 4.533 1.930 0.254 0.541 1.000 0.556 CB 0.599 Z: 23 16.449 1.819 0.638 0.346 0.909 0.409 CB 1.531 20 residues pruned to eliminate duplicates Z: 15 17.342 1.735 0.853 0.803 0.929 0.714 CB 1.192 12 residues pruned to eliminate duplicates Z: 6 2.948 1.473 0.384 0.453 0.800 0.800 CB 0.848 Z: 13 12.956 1.906 0.426 0.519 0.917 0.667 CB 1.473 11 residues pruned to eliminate duplicates Z: 6 3.288 1.683 0.222 0.563 1.000 0.800 CB 0.673 5 residues pruned to eliminate duplicates Z: 10 3.314 1.628 0.348 0.393 0.778 0.667 CB 0.725 Z: 7 10.882 2.046 -0.035 0.793 1.000 0.667 O 1.740 7 residues pruned to eliminate duplicates Z: 9 7.007 1.876 0.094 0.460 0.875 0.625 CB 1.437 9 residues pruned to eliminate duplicates Z: 14 14.257 1.818 0.478 0.889 0.923 0.769 CB 1.148 14 residues pruned to eliminate duplicates Z: 8 2.273 1.436 0.325 0.331 0.714 0.714 CB 0.760 Z: 17 13.411 1.910 0.655 0.715 0.875 0.688 CB 0.998 17 residues pruned to eliminate duplicates Z: 12 10.479 1.803 0.467 0.783 0.909 0.636 CB 1.024 12 residues pruned to eliminate duplicates Z: 8 3.768 1.616 0.063 0.223 0.857 0.429 O 1.336 Z: 17 8.253 1.520 0.663 0.399 0.750 0.562 N 1.211 17 residues pruned to eliminate duplicates Z: 13 7.530 1.646 0.718 0.332 0.750 0.500 CB 1.232 Z: 15 5.740 1.810 0.284 0.289 0.643 0.429 CB 1.301 8 residues pruned to eliminate duplicates 6 1.086 1.493 0.772 0.213 0.400 0.200 CB 0.644 ? Z: 12 6.323 1.718 0.211 0.843 1.000 0.727 CB 0.682 Z: 7 6.538 1.791 0.671 0.580 0.667 0.500 CB 1.238 Z: 13 15.052 1.986 0.423 0.772 0.917 0.500 CB 1.319 13 residues pruned to eliminate duplicates Z: 11 7.164 1.804 0.366 0.876 0.900 0.900 CB 0.742 11 residues pruned to eliminate duplicates Z: 12 5.237 1.564 0.237 0.513 0.727 0.364 CB 1.108 Z: 16 5.738 1.876 0.366 0.393 0.600 0.267 CB 1.079 6 residues pruned to eliminate duplicates 6 1.915 1.773 0.239 0.274 0.400 0.200 CB 1.260 ? Z: 10 9.433 2.039 0.247 0.404 0.889 0.444 CB 1.539 10 residues pruned to eliminate duplicates Z: 6 4.399 1.629 0.573 0.468 0.800 0.600 CB 0.992 6 residues pruned to eliminate duplicates Z: 9 3.617 1.768 0.521 0.299 0.500 0.375 CB 1.190 Z: 9 6.703 1.834 0.225 0.562 0.875 0.500 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 8.516 1.835 0.399 0.657 0.875 0.750 CB 1.158 10 residues pruned to eliminate duplicates Z: 35 21.445 1.805 0.582 0.662 0.941 0.765 CB 1.178 38 residues pruned to eliminate duplicates Z: 6 3.480 1.580 0.089 0.323 1.000 0.600 CB 1.099 Z: 6 6.371 1.441 0.659 0.735 0.800 0.600 O 1.207 Z: 23 15.295 1.895 0.372 0.562 0.864 0.591 N 1.369 23 residues pruned to eliminate duplicates Z: 12 6.760 1.523 0.773 0.278 0.909 0.273 CB 1.067 12 residues pruned to eliminate duplicates Z: 6 3.484 1.627 0.643 0.319 0.600 0.400 C 1.187 Z: 6 2.447 1.828 0.032 0.295 0.600 0.600 CB 1.217 Z: 7 2.801 1.748 -0.117 0.453 1.000 0.333 CB 0.777 Z: 8 3.766 1.465 0.499 0.427 0.857 0.571 CB 0.816 8 residues pruned to eliminate duplicates Z: 9 10.277 1.962 0.524 0.616 0.875 0.500 CB 1.245 9 residues pruned to eliminate duplicates Z: 6 2.621 1.106 0.290 0.703 0.800 0.400 O 0.853 Z: 11 3.592 1.502 0.730 0.140 0.700 0.400 CB 0.976 Z: 8 6.830 1.861 0.173 0.832 1.000 0.714 CB 0.888 8 residues pruned to eliminate duplicates Z: 6 2.217 1.296 0.736 0.373 0.600 0.400 N 0.841 Z: 8 4.689 1.649 0.742 0.246 0.857 0.429 N 0.965 Z: 12 7.835 1.752 0.591 0.571 0.727 0.636 CB 1.089 Z: 9 3.072 1.255 0.415 0.391 0.875 0.250 N 0.785 Z: 6 4.887 1.593 0.188 0.612 1.000 0.600 CB 1.039 Z: 10 5.050 1.869 0.117 0.380 0.667 0.556 CB 1.374 6 residues pruned to eliminate duplicates Z: 10 7.135 1.732 0.498 0.617 0.889 0.556 CB 0.923 10 residues pruned to eliminate duplicates Z: 7 5.770 1.704 0.487 0.636 0.833 0.500 CB 0.982 7 residues pruned to eliminate duplicates Z: 15 16.750 1.881 0.149 0.857 1.000 0.929 CB 1.526 15 residues pruned to eliminate duplicates Z: 11 9.131 1.841 -0.018 0.482 1.000 0.600 N 1.627 11 residues pruned to eliminate duplicates Z: 10 8.560 1.775 0.488 0.484 0.778 0.222 CB 1.412 Z: 6 2.120 1.527 0.061 0.397 0.800 0.400 CB 0.816 Z: 6 4.534 1.636 0.105 0.576 0.800 0.800 CB 1.303 6 residues pruned to eliminate duplicates Z: 6 8.363 1.716 0.200 0.727 1.000 0.600 O 1.480 Z: 16 6.642 1.536 0.314 0.335 0.800 0.533 O 1.271 16 residues pruned to eliminate duplicates Z: 6 7.081 1.459 1.282 0.478 0.800 0.800 N 1.215 Z: 17 7.159 1.693 0.283 0.366 0.875 0.500 CB 1.087 16 residues pruned to eliminate duplicates Z: 14 12.520 1.737 0.374 0.787 1.000 0.692 CB 1.130 13 residues pruned to eliminate duplicates Z: 12 3.303 1.489 0.299 0.345 0.727 0.455 CB 0.837 Z: 7 6.064 1.909 0.058 0.760 1.000 0.500 CB 0.973 Z: 6 2.026 1.353 1.030 0.271 0.600 0.400 CB 0.713 Z: 6 3.878 1.475 0.555 0.451 0.800 0.600 N 0.994 6 residues pruned to eliminate duplicates Z: 10 6.769 1.828 0.496 0.300 0.778 0.556 CB 1.325 Z: 7 6.717 1.912 0.683 0.818 1.000 1.000 CB 0.647 7 residues pruned to eliminate duplicates Z: 9 6.449 1.917 0.333 0.271 0.875 0.500 CB 1.323 11 residues pruned to eliminate duplicates Z: 6 6.714 1.601 0.188 0.688 1.000 0.800 CB 1.329 6 residues pruned to eliminate duplicates Z: 9 5.312 1.833 0.153 0.331 0.875 0.250 N 1.222 9 residues pruned to eliminate duplicates Z: 10 5.032 1.805 0.105 0.363 0.889 0.667 CB 1.096 6 residues pruned to eliminate duplicates Z: 11 7.522 1.891 0.327 0.446 0.700 0.400 N 1.430 11 residues pruned to eliminate duplicates Z: 8 8.578 1.677 0.620 0.736 0.857 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 7 3.804 1.704 0.207 0.617 0.833 0.500 CB 0.812 Z: 13 6.536 1.750 0.006 0.883 0.917 0.750 CB 0.845 Z: 20 8.113 1.678 0.360 0.409 0.789 0.526 CB 1.136 19 residues pruned to eliminate duplicates Z: 6 3.341 1.530 0.335 0.586 0.600 0.400 O 1.123 Z: 6 7.380 1.743 0.444 0.548 1.000 0.600 CB 1.251 Z: 13 7.335 1.920 0.050 0.493 0.917 0.417 CB 1.155 13 residues pruned to eliminate duplicates Z: 11 10.036 1.497 0.698 0.852 0.900 0.900 CB 1.026 6 1.150 1.317 0.147 0.284 0.600 0.400 N 0.724 ? Z: 14 9.746 1.799 0.126 0.787 1.000 0.769 CB 1.037 14 residues pruned to eliminate duplicates Z: 6 3.933 1.389 0.173 0.389 1.000 0.600 CB 1.215 Z: 6 4.993 1.636 0.418 0.721 1.000 0.400 N 0.788 Z: 7 5.151 1.365 0.665 0.699 1.000 0.833 O 0.771 Z: 6 2.980 1.491 0.341 0.443 0.800 0.400 CB 0.883 Z: 6 2.308 1.394 0.528 0.363 0.600 0.400 O 0.936 Z: 12 9.216 1.726 0.354 0.482 0.909 0.545 CB 1.333 12 residues pruned to eliminate duplicates Z: 12 4.952 1.577 0.107 0.461 0.818 0.545 CB 1.088 12 residues pruned to eliminate duplicates Z: 8 6.882 1.919 0.249 0.653 0.714 0.571 CB 1.317 8 residues pruned to eliminate duplicates Z: 9 7.632 1.809 0.395 0.905 1.000 1.000 CB 0.761 14 residues pruned to eliminate duplicates Z: 8 3.908 1.316 0.499 0.333 0.857 0.571 CB 1.049 Z: 6 2.673 1.347 0.481 0.416 0.800 0.600 CB 0.818 Z: 12 3.968 1.646 -0.028 0.389 0.909 0.545 CB 0.925 18 residues pruned to eliminate duplicates Z: 6 2.325 1.533 0.488 0.287 0.600 0.600 CB 0.965 Z: 7 3.018 1.500 0.219 0.346 0.667 0.500 N 1.194 7 residues pruned to eliminate duplicates Z: 9 7.628 1.899 0.004 0.836 1.000 0.750 CB 1.059 16 residues pruned to eliminate duplicates Z: 12 9.879 1.797 0.393 0.695 0.909 0.545 CB 1.095 11 residues pruned to eliminate duplicates Z: 14 6.542 1.647 0.205 0.503 0.923 0.692 CB 0.988 14 residues pruned to eliminate duplicates Z: 6 2.532 1.551 0.369 0.100 0.800 0.600 CB 1.111 Z: 9 3.462 1.732 0.518 0.341 0.500 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 10 4.446 1.526 0.798 0.338 0.778 0.222 CB 0.828 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 12.493 2.021 0.361 0.836 1.000 0.833 CB 1.388 Z: 9 8.422 1.895 0.650 0.758 0.875 0.625 CB 0.865 9 residues pruned to eliminate duplicates Z: 6 6.593 2.076 0.447 0.514 0.800 0.400 CB 1.210 6 residues pruned to eliminate duplicates Z: 11 6.093 1.936 0.340 0.669 0.800 0.600 CB 0.794 8 residues pruned to eliminate duplicates Z: 9 7.436 1.979 0.485 0.758 0.875 0.750 CB 0.812 11 residues pruned to eliminate duplicates Z: 11 7.377 1.917 0.383 0.763 1.000 0.700 CB 0.696 8 residues pruned to eliminate duplicates Z: 8 4.806 1.765 0.134 0.447 0.857 0.571 N 1.118 8 residues pruned to eliminate duplicates Z: 8 5.894 1.787 0.071 0.581 0.857 0.714 N 1.256 8 residues pruned to eliminate duplicates 6 1.912 1.536 -0.014 0.308 0.600 0.400 N 1.165 ? 6 1.784 1.592 -0.152 0.284 0.800 0.200 CB 0.942 ? 6 1.939 1.465 0.388 0.107 0.600 0.400 CA 1.172 ? Z: 7 5.364 1.540 0.570 0.261 0.833 0.333 O 1.428 5 residues pruned to eliminate duplicates Z: 6 3.531 1.363 0.846 0.375 0.800 0.800 CA 0.897 Z: 6 4.553 1.551 0.566 0.374 0.800 0.400 O 1.200 6 residues pruned to eliminate duplicates Z: 18 6.759 1.576 0.218 0.469 0.941 0.588 CB 0.936 19 residues pruned to eliminate duplicates 6 1.908 1.497 0.343 0.498 1.000 0.800 CB 0.425 ? Z: 6 3.134 1.476 0.565 0.223 0.800 0.600 CA 1.049 6 residues pruned to eliminate duplicates Z: 11 7.103 1.680 0.322 0.660 0.900 0.800 CB 0.969 11 residues pruned to eliminate duplicates Z: 12 12.883 1.939 0.423 0.516 0.909 0.636 N 1.524 10 residues pruned to eliminate duplicates Z: 6 7.712 1.693 0.708 0.401 1.000 0.800 O 1.323 Z: 8 9.958 1.526 0.569 0.657 1.000 0.429 N 1.358 10 residues pruned to eliminate duplicates Z: 6 7.091 1.950 0.121 0.686 1.000 0.000 CB 1.223 6 residues pruned to eliminate duplicates Z: 19 10.286 1.933 0.209 0.468 0.833 0.333 CB 1.286 17 residues pruned to eliminate duplicates Z: 6 4.753 1.748 0.244 0.458 1.000 0.800 CB 1.021 6 residues pruned to eliminate duplicates Z: 8 6.222 1.623 0.715 0.441 0.857 0.714 CB 1.048 7 residues pruned to eliminate duplicates Z: 7 12.272 1.932 0.888 0.604 0.833 0.500 CB 1.492 8 residues pruned to eliminate duplicates Z: 10 8.272 1.658 0.758 0.583 0.778 0.556 CB 1.123 9 residues pruned to eliminate duplicates Z: 11 9.650 1.740 0.581 0.678 0.700 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 11 9.672 1.655 0.660 0.687 0.900 0.600 CB 1.042 11 residues pruned to eliminate duplicates Z: 11 11.825 1.722 0.725 0.749 0.900 0.800 CB 1.120 11 residues pruned to eliminate duplicates Z: 12 12.666 1.724 0.653 0.735 0.909 0.818 CB 1.195 12 residues pruned to eliminate duplicates Z: 10 12.924 1.742 1.080 0.709 0.778 0.778 CB 1.264 10 residues pruned to eliminate duplicates Z: 6 3.862 1.849 0.205 0.447 0.600 0.400 CB 1.364 Z: 8 6.260 1.587 0.508 0.614 0.714 0.571 CB 1.243 6 residues pruned to eliminate duplicates Z: 7 7.671 1.690 0.625 0.533 0.833 0.333 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 5.081 1.703 0.221 0.462 0.833 0.167 N 1.244 7 residues pruned to eliminate duplicates Z: 9 7.361 1.855 0.079 0.512 0.875 0.625 O 1.468 Z: 9 12.863 2.045 0.618 0.568 0.875 0.625 CB 1.471 8 residues pruned to eliminate duplicates Z: 6 8.380 1.983 0.656 0.663 0.800 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 6 9.636 1.860 0.308 0.835 1.000 0.800 O 1.327 6 residues pruned to eliminate duplicates Z: 7 8.655 1.971 0.248 0.522 0.833 0.500 CB 1.687 7 residues pruned to eliminate duplicates Z: 9 6.414 1.869 0.170 0.710 0.750 0.375 CB 1.143 9 residues pruned to eliminate duplicates Z: 9 10.071 1.849 0.357 0.742 1.000 0.375 CB 1.143 9 residues pruned to eliminate duplicates Z: 11 11.105 1.929 0.436 0.677 1.000 0.600 CB 1.077 11 residues pruned to eliminate duplicates Z: 10 7.942 2.037 0.086 0.648 0.889 0.444 CB 1.172 10 residues pruned to eliminate duplicates Z: 11 10.053 1.952 0.258 0.633 0.900 0.500 CB 1.269 11 residues pruned to eliminate duplicates Z: 12 8.733 1.899 0.254 0.619 0.818 0.364 CB 1.208 12 residues pruned to eliminate duplicates Z: 9 11.009 2.094 0.149 0.777 1.000 0.500 CB 1.267 9 residues pruned to eliminate duplicates Z: 11 11.109 1.963 0.483 0.739 1.000 0.700 CB 0.974 11 residues pruned to eliminate duplicates Z: 13 11.167 1.787 0.462 0.679 1.000 0.500 CB 1.046 12 residues pruned to eliminate duplicates Z: 10 12.836 2.003 0.434 0.737 1.000 0.667 CB 1.203 10 residues pruned to eliminate duplicates Z: 10 5.106 1.793 0.178 0.488 0.778 0.556 CB 1.048 10 residues pruned to eliminate duplicates Z: 7 3.574 1.779 -0.001 0.296 0.833 0.500 CB 1.237 7 residues pruned to eliminate duplicates Z: 11 4.847 1.858 0.085 0.280 0.800 0.400 CB 1.219 11 residues pruned to eliminate duplicates Z: 6 6.856 1.727 0.326 0.639 1.000 1.000 O 1.175 4 residues pruned to eliminate duplicates Z: 6 6.976 1.873 0.072 0.568 1.000 0.600 CB 1.455 5 residues pruned to eliminate duplicates Z: 6 5.124 1.375 0.501 0.717 1.000 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 9 4.829 1.745 0.091 0.422 0.875 0.500 CB 1.111 9 residues pruned to eliminate duplicates Z: 12 8.754 1.893 0.284 0.485 0.818 0.545 CB 1.348 12 residues pruned to eliminate duplicates Z: 10 6.194 1.788 0.287 0.422 0.778 0.111 N 1.251 10 residues pruned to eliminate duplicates Z: 12 9.048 1.716 0.362 0.679 0.818 0.455 CB 1.210 12 residues pruned to eliminate duplicates Z: 27 15.300 1.855 0.433 0.588 0.923 0.654 CB 1.123 27 residues pruned to eliminate duplicates Z: 26 17.913 1.926 0.361 0.620 1.000 0.800 CB 1.220 31 residues pruned to eliminate duplicates Z: 14 14.370 1.877 0.367 0.836 0.923 0.846 CB 1.260 14 residues pruned to eliminate duplicates Z: 10 8.496 1.783 0.181 0.680 0.889 0.667 N 1.282 10 residues pruned to eliminate duplicates Z: 15 10.022 1.828 0.374 0.526 0.857 0.500 CB 1.212 15 residues pruned to eliminate duplicates Z: 15 14.644 1.905 0.329 0.766 1.000 0.786 CB 1.221 15 residues pruned to eliminate duplicates Z: 16 13.859 1.854 0.429 0.735 1.000 0.667 CB 1.093 16 residues pruned to eliminate duplicates Z: 14 8.770 1.923 0.454 0.648 0.769 0.538 CB 0.985 14 residues pruned to eliminate duplicates Z: 12 13.401 1.988 0.633 0.750 0.818 0.727 CB 1.217 12 residues pruned to eliminate duplicates Z: 14 10.560 1.910 0.458 0.571 0.923 0.538 CB 1.064 14 residues pruned to eliminate duplicates Z: 13 13.470 1.955 0.570 0.653 0.917 0.417 CB 1.199 13 residues pruned to eliminate duplicates Z: 16 14.967 1.887 0.392 0.732 1.000 0.533 CB 1.194 16 residues pruned to eliminate duplicates Z: 14 14.012 1.914 0.458 0.672 0.923 0.538 CB 1.288 14 residues pruned to eliminate duplicates Z: 14 6.561 1.872 0.204 0.428 0.769 0.462 CB 1.131 14 residues pruned to eliminate duplicates Z: 13 14.426 1.975 0.540 0.578 0.917 0.750 CB 1.385 13 residues pruned to eliminate duplicates Z: 10 8.574 2.028 0.257 0.425 0.889 0.222 CB 1.362 10 residues pruned to eliminate duplicates Z: 12 11.246 1.957 0.211 0.576 1.000 0.636 CB 1.330 12 residues pruned to eliminate duplicates Z: 12 8.533 1.959 0.036 0.568 0.909 0.545 CB 1.307 12 residues pruned to eliminate duplicates Z: 12 10.156 1.958 0.156 0.502 1.000 0.455 CB 1.351 12 residues pruned to eliminate duplicates Z: 11 12.473 1.920 0.714 0.596 0.900 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 13 11.785 1.944 0.547 0.597 0.917 0.583 CB 1.125 13 residues pruned to eliminate duplicates Z: 12 11.819 2.022 0.348 0.598 0.909 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 13 13.636 1.993 0.578 0.567 0.917 0.500 CB 1.279 13 residues pruned to eliminate duplicates Z: 13 13.818 1.921 0.610 0.600 1.000 0.500 CB 1.172 13 residues pruned to eliminate duplicates Z: 13 17.153 1.938 0.760 0.643 1.000 0.667 CB 1.270 13 residues pruned to eliminate duplicates Z: 7 6.141 1.384 0.789 0.491 1.000 0.667 N 1.021 Z: 7 4.928 1.665 0.333 0.380 0.833 0.833 CB 1.236 12 residues pruned to eliminate duplicates Z: 11 12.035 2.024 0.339 0.828 1.000 0.500 CB 1.057 12 residues pruned to eliminate duplicates Z: 15 15.210 1.848 0.371 0.857 1.000 0.714 CB 1.182 11 residues pruned to eliminate duplicates Z: 12 13.648 1.890 0.646 0.816 0.909 0.727 CB 1.105 12 residues pruned to eliminate duplicates Z: 10 12.223 2.003 0.455 0.641 1.000 0.222 CB 1.225 11 residues pruned to eliminate duplicates Z: 15 11.980 1.782 0.262 0.858 1.000 0.714 CB 1.048 15 residues pruned to eliminate duplicates Z: 13 9.142 1.805 0.409 0.510 1.000 0.583 CB 1.027 13 residues pruned to eliminate duplicates Z: 9 9.045 1.993 0.276 0.753 0.875 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 23 10.190 1.647 0.582 0.403 0.818 0.455 CB 1.130 13 residues pruned to eliminate duplicates Z: 10 9.766 1.928 0.401 0.751 1.000 0.667 CB 0.963 10 residues pruned to eliminate duplicates Z: 13 11.511 1.786 0.489 0.670 0.917 0.667 CB 1.165 13 residues pruned to eliminate duplicates Z: 11 14.199 1.867 0.594 0.804 1.000 0.600 CB 1.157 11 residues pruned to eliminate duplicates Z: 9 7.955 1.611 0.388 0.679 1.000 0.750 CB 1.067 9 residues pruned to eliminate duplicates Z: 16 11.842 1.747 0.485 0.682 0.933 0.667 CB 1.068 16 residues pruned to eliminate duplicates Z: 12 11.902 1.921 0.426 0.362 1.000 0.455 CB 1.519 12 residues pruned to eliminate duplicates Z: 15 9.659 1.852 0.560 0.338 0.786 0.214 CB 1.357 15 residues pruned to eliminate duplicates Z: 11 11.689 1.929 0.503 0.433 0.900 0.700 N 1.518 11 residues pruned to eliminate duplicates Z: 14 8.627 1.750 0.418 0.349 0.923 0.385 N 1.231 14 residues pruned to eliminate duplicates Z: 8 6.431 2.011 0.270 0.404 0.714 0.429 CB 1.474 8 residues pruned to eliminate duplicates Z: 8 7.272 2.068 0.262 0.455 0.714 0.143 N 1.544 8 residues pruned to eliminate duplicates Z: 11 8.894 1.960 0.454 0.353 0.800 0.300 CB 1.446 11 residues pruned to eliminate duplicates Z: 25 8.978 1.856 0.269 0.304 0.750 0.375 CB 1.290 25 residues pruned to eliminate duplicates Z: 17 8.155 1.798 0.288 0.332 0.812 0.312 CB 1.302 17 residues pruned to eliminate duplicates Z: 18 7.914 1.962 0.206 0.271 0.824 0.294 CB 1.278 24 residues pruned to eliminate duplicates Z: 28 9.487 1.778 0.300 0.320 0.815 0.407 CB 1.181 28 residues pruned to eliminate duplicates Z: 13 6.690 1.958 0.387 0.407 0.750 0.250 CB 1.046 13 residues pruned to eliminate duplicates Z: 10 5.632 1.909 0.140 0.345 0.889 0.333 N 1.149 10 residues pruned to eliminate duplicates Z: 21 11.568 1.903 0.292 0.389 0.900 0.350 N 1.315 27 residues pruned to eliminate duplicates Z: 6 3.658 1.534 0.293 0.382 1.000 0.400 CB 0.935 6 residues pruned to eliminate duplicates Z: 13 10.887 1.943 0.288 0.482 1.000 0.417 CB 1.280 16 residues pruned to eliminate duplicates Z: 16 15.947 1.780 0.587 0.768 0.933 0.533 CB 1.231 18 residues pruned to eliminate duplicates Z: 12 15.654 1.785 0.712 0.787 1.000 0.364 CB 1.201 12 residues pruned to eliminate duplicates Z: 12 12.471 1.636 0.791 0.808 0.909 0.545 CB 1.079 12 residues pruned to eliminate duplicates Z: 16 7.657 1.774 0.379 0.510 0.667 0.267 CB 1.200 15 residues pruned to eliminate duplicates Z: 14 9.195 1.709 0.197 0.700 0.923 0.385 CB 1.125 14 residues pruned to eliminate duplicates Z: 13 15.565 1.851 0.761 0.762 0.917 0.500 CB 1.191 13 residues pruned to eliminate duplicates Z: 14 8.488 1.794 0.348 0.459 0.769 0.231 CB 1.320 11 residues pruned to eliminate duplicates Z: 18 12.664 1.830 0.531 0.678 0.824 0.353 CB 1.130 23 residues pruned to eliminate duplicates Z: 12 25.616 2.027 0.762 0.775 1.000 0.909 N 1.696 12 residues pruned to eliminate duplicates Z: 13 13.527 1.906 0.577 0.623 1.000 0.500 N 1.157 13 residues pruned to eliminate duplicates Z: 15 22.132 1.985 0.650 0.709 0.929 0.643 CB 1.609 15 residues pruned to eliminate duplicates Z: 9 21.323 2.069 0.694 0.819 1.000 0.500 N 1.631 11 residues pruned to eliminate duplicates Z: 12 15.506 1.852 0.685 0.656 0.909 0.636 N 1.426 12 residues pruned to eliminate duplicates Z: 17 20.086 1.920 0.653 0.603 1.000 0.625 N 1.434 17 residues pruned to eliminate duplicates Z: 15 18.494 1.998 0.454 0.630 1.000 0.714 N 1.506 15 residues pruned to eliminate duplicates Z: 14 23.262 2.016 0.746 0.707 1.000 0.615 CB 1.519 13 residues pruned to eliminate duplicates Z: 11 19.363 1.935 0.716 0.729 0.900 0.700 O 1.666 11 residues pruned to eliminate duplicates Z: 16 20.286 1.976 0.714 0.662 0.933 0.733 CB 1.427 16 residues pruned to eliminate duplicates Z: 14 23.597 2.061 0.724 0.698 1.000 0.769 N 1.537 13 residues pruned to eliminate duplicates Z: 14 15.829 1.845 0.563 0.650 0.923 0.692 N 1.434 14 residues pruned to eliminate duplicates Z: 7 3.597 1.408 0.506 0.394 0.833 0.500 CB 0.931 Z: 7 4.562 1.728 0.412 0.370 0.833 0.167 N 1.053 7 residues pruned to eliminate duplicates Z: 20 13.568 2.007 0.239 0.447 0.842 0.316 CB 1.569 20 residues pruned to eliminate duplicates Z: 6 5.094 1.609 0.911 0.282 0.800 0.800 CB 1.183 6 residues pruned to eliminate duplicates Z: 21 15.481 1.991 0.313 0.502 0.900 0.300 CB 1.468 21 residues pruned to eliminate duplicates Z: 12 17.138 2.180 0.549 0.435 0.909 0.636 CB 1.801 12 residues pruned to eliminate duplicates Z: 28 12.832 1.863 0.413 0.401 0.852 0.407 CB 1.222 28 residues pruned to eliminate duplicates Z: 21 20.447 1.987 0.395 0.701 0.950 0.700 CB 1.445 21 residues pruned to eliminate duplicates Z: 18 18.015 2.037 0.334 0.623 0.941 0.588 CB 1.520 18 residues pruned to eliminate duplicates Z: 20 14.873 1.993 0.351 0.522 0.842 0.526 CB 1.472 20 residues pruned to eliminate duplicates Z: 19 24.095 2.055 0.531 0.685 0.944 0.778 N 1.613 21 residues pruned to eliminate duplicates Z: 16 22.351 1.902 0.510 0.834 1.000 0.800 CB 1.506 14 residues pruned to eliminate duplicates Z: 17 20.585 1.833 0.471 0.818 1.000 0.750 N 1.448 17 residues pruned to eliminate duplicates Z: 26 20.469 1.996 0.356 0.656 0.920 0.640 CB 1.421 26 residues pruned to eliminate duplicates Z: 25 19.851 1.981 0.350 0.640 0.917 0.625 N 1.450 25 residues pruned to eliminate duplicates Z: 19 25.119 2.082 0.494 0.769 0.944 0.778 CB 1.588 19 residues pruned to eliminate duplicates Z: 7 8.045 1.832 0.387 0.676 0.833 0.667 N 1.318 7 residues pruned to eliminate duplicates Z: 27 21.817 1.965 0.481 0.658 0.923 0.615 CB 1.375 27 residues pruned to eliminate duplicates Z: 20 23.620 2.055 0.489 0.674 0.947 0.842 CB 1.592 20 residues pruned to eliminate duplicates Z: 18 8.815 1.788 0.527 0.487 0.824 0.588 CB 0.963 18 residues pruned to eliminate duplicates Z: 12 4.739 1.592 0.326 0.415 0.727 0.364 N 1.018 12 residues pruned to eliminate duplicates Z: 14 8.883 1.827 0.382 0.370 0.923 0.462 CB 1.215 14 residues pruned to eliminate duplicates Z: 17 8.919 1.675 0.457 0.312 0.938 0.500 CB 1.200 17 residues pruned to eliminate duplicates Z: 12 11.922 1.894 0.400 0.590 0.909 0.455 CB 1.368 12 residues pruned to eliminate duplicates Z: 17 13.169 1.757 0.471 0.575 0.938 0.562 CB 1.264 17 residues pruned to eliminate duplicates Z: 17 8.488 1.917 0.223 0.480 0.688 0.500 CB 1.344 17 residues pruned to eliminate duplicates Z: 13 13.425 1.974 0.507 0.596 0.917 0.750 CB 1.297 13 residues pruned to eliminate duplicates Z: 15 10.684 1.914 0.446 0.444 0.857 0.429 CB 1.274 15 residues pruned to eliminate duplicates Z: 16 10.846 1.878 0.524 0.409 0.800 0.600 CB 1.345 16 residues pruned to eliminate duplicates Z: 16 9.872 1.815 0.507 0.500 0.933 0.533 CB 0.998 16 residues pruned to eliminate duplicates Z: 16 11.523 1.879 0.441 0.478 0.933 0.467 CB 1.204 16 residues pruned to eliminate duplicates Z: 17 13.140 1.873 0.591 0.547 0.812 0.625 CB 1.295 18 residues pruned to eliminate duplicates Z: 15 11.862 1.741 0.323 0.782 0.929 0.786 CB 1.157 15 residues pruned to eliminate duplicates Z: 14 14.393 1.783 0.457 0.737 0.923 0.692 N 1.346 18 residues pruned to eliminate duplicates Z: 7 5.190 1.594 0.238 0.606 0.833 0.333 N 1.165 7 residues pruned to eliminate duplicates Z: 13 13.584 1.875 0.375 0.692 0.917 0.667 N 1.392 13 residues pruned to eliminate duplicates Z: 15 14.318 1.866 0.427 0.609 0.929 0.714 N 1.396 16 residues pruned to eliminate duplicates Z: 12 12.802 1.802 0.413 0.767 0.818 0.636 N 1.463 12 residues pruned to eliminate duplicates Z: 9 10.992 1.908 0.487 0.728 0.875 0.875 N 1.274 9 residues pruned to eliminate duplicates Z: 9 13.331 1.875 0.539 0.762 1.000 1.000 N 1.294 9 residues pruned to eliminate duplicates Z: 11 11.668 1.778 0.862 0.756 0.700 0.600 N 1.268 11 residues pruned to eliminate duplicates Z: 10 12.849 1.890 0.558 0.705 0.889 0.667 N 1.358 10 residues pruned to eliminate duplicates Z: 9 8.658 1.821 0.562 0.613 0.875 0.875 N 1.106 9 residues pruned to eliminate duplicates Z: 12 12.218 1.733 0.542 0.656 0.909 0.273 N 1.311 12 residues pruned to eliminate duplicates Z: 12 13.751 1.733 0.604 0.818 0.818 0.727 N 1.383 12 residues pruned to eliminate duplicates Z: 23 9.518 1.968 0.221 0.430 0.818 0.455 CB 1.110 21 residues pruned to eliminate duplicates Z: 6 7.836 1.913 0.517 0.450 0.800 0.200 CA 1.590 6 residues pruned to eliminate duplicates Z: 12 11.296 2.043 0.328 0.514 0.909 0.545 CB 1.362 15 residues pruned to eliminate duplicates Z: 17 17.526 1.851 0.557 0.759 1.000 0.688 CB 1.208 17 residues pruned to eliminate duplicates Z: 20 16.978 2.007 0.324 0.611 0.842 0.474 CB 1.567 20 residues pruned to eliminate duplicates Z: 22 12.043 1.934 0.436 0.501 0.762 0.571 CB 1.241 35 residues pruned to eliminate duplicates Z: 27 17.702 1.914 0.308 0.642 0.962 0.731 CB 1.263 29 residues pruned to eliminate duplicates Z: 15 12.125 1.842 0.326 0.804 0.929 0.714 CB 1.096 14 residues pruned to eliminate duplicates Z: 12 14.737 1.963 0.294 0.888 0.909 0.818 CB 1.386 12 residues pruned to eliminate duplicates Z: 22 21.497 1.957 0.439 0.635 0.952 0.667 CB 1.540 22 residues pruned to eliminate duplicates Z: 13 12.969 1.842 0.197 0.809 0.917 0.750 CB 1.415 13 residues pruned to eliminate duplicates Z: 24 17.740 1.899 0.516 0.619 0.913 0.522 CB 1.257 24 residues pruned to eliminate duplicates Z: 12 15.071 1.956 0.413 0.883 0.909 0.818 CB 1.308 12 residues pruned to eliminate duplicates Z: 10 15.879 1.827 0.548 0.901 1.000 0.889 CB 1.335 10 residues pruned to eliminate duplicates Z: 16 21.979 1.900 0.503 0.824 1.000 0.933 CB 1.501 16 residues pruned to eliminate duplicates Z: 12 9.974 1.865 0.602 0.773 0.727 0.545 CB 1.088 12 residues pruned to eliminate duplicates Z: 12 16.364 1.916 0.597 0.852 1.000 0.636 CB 1.193 12 residues pruned to eliminate duplicates Z: 12 9.685 2.040 0.140 0.313 0.909 0.455 CB 1.699 12 residues pruned to eliminate duplicates Z: 9 9.652 2.115 0.036 0.379 1.000 0.625 N 1.772 9 residues pruned to eliminate duplicates Z: 12 14.284 2.066 0.203 0.525 1.000 0.545 CB 1.691 13 residues pruned to eliminate duplicates Z: 6 3.662 1.717 -0.080 0.402 1.000 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 9 8.014 2.146 -0.041 0.448 0.875 0.500 CB 1.660 9 residues pruned to eliminate duplicates Z: 12 8.381 2.057 0.051 0.379 0.818 0.455 CB 1.626 12 residues pruned to eliminate duplicates Z: 14 11.216 1.906 0.257 0.534 0.846 0.385 CB 1.484 14 residues pruned to eliminate duplicates Z: 14 11.229 1.919 0.358 0.481 0.846 0.538 CB 1.440 14 residues pruned to eliminate duplicates Z: 14 12.449 1.929 0.220 0.445 1.000 0.615 CB 1.552 14 residues pruned to eliminate duplicates Z: 9 10.972 1.830 0.179 0.682 1.000 0.250 N 1.521 9 residues pruned to eliminate duplicates Z: 14 8.677 1.831 0.344 0.596 0.769 0.538 CB 1.160 14 residues pruned to eliminate duplicates Z: 16 9.178 1.787 0.374 0.454 0.733 0.267 CB 1.380 12 residues pruned to eliminate duplicates Z: 13 13.693 1.852 0.490 0.824 1.000 0.750 CB 1.082 15 residues pruned to eliminate duplicates Z: 11 11.351 1.770 0.567 0.817 1.000 0.900 CB 0.982 11 residues pruned to eliminate duplicates Z: 10 11.837 1.889 0.589 0.703 0.889 0.667 CB 1.229 10 residues pruned to eliminate duplicates Z: 7 5.983 1.910 0.406 0.705 0.667 0.333 CB 1.132 7 residues pruned to eliminate duplicates Z: 8 8.064 1.796 0.529 0.623 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 6.500 1.881 0.307 0.628 0.875 0.500 CB 0.947 9 residues pruned to eliminate duplicates Z: 11 9.038 1.813 0.392 0.560 0.900 0.200 CB 1.187 11 residues pruned to eliminate duplicates Z: 13 9.114 1.641 0.476 0.601 0.917 0.250 CB 1.076 9 residues pruned to eliminate duplicates Z: 7 7.809 1.730 0.738 0.750 0.833 0.333 CB 1.019 7 residues pruned to eliminate duplicates Z: 14 15.852 1.866 0.650 0.530 1.000 0.308 CB 1.386 13 residues pruned to eliminate duplicates Z: 17 14.302 1.873 0.268 0.684 0.938 0.688 CB 1.357 17 residues pruned to eliminate duplicates Z: 14 12.459 1.945 0.566 0.475 0.846 0.538 CB 1.376 14 residues pruned to eliminate duplicates Z: 13 16.595 2.029 0.549 0.629 0.917 0.667 CB 1.473 13 residues pruned to eliminate duplicates Z: 13 15.453 2.017 0.539 0.603 0.917 0.833 CB 1.422 23 residues pruned to eliminate duplicates Z: 10 18.615 2.076 0.514 0.810 1.000 0.667 CB 1.507 10 residues pruned to eliminate duplicates Z: 14 13.886 1.918 0.530 0.582 0.923 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 11 12.955 1.901 0.298 0.731 0.900 0.700 N 1.500 11 residues pruned to eliminate duplicates Z: 14 14.662 1.909 0.512 0.590 0.923 0.615 CB 1.400 14 residues pruned to eliminate duplicates Z: 14 13.833 1.958 0.495 0.501 0.923 0.538 CB 1.419 14 residues pruned to eliminate duplicates Z: 18 18.009 1.695 0.465 0.751 1.000 0.588 CB 1.406 19 residues pruned to eliminate duplicates Z: 15 20.370 1.843 0.567 0.825 1.000 0.643 CB 1.423 15 residues pruned to eliminate duplicates Z: 18 18.202 1.852 0.590 0.637 1.000 0.588 CB 1.319 17 residues pruned to eliminate duplicates Z: 16 15.426 1.695 0.448 0.855 0.867 0.800 CB 1.382 16 residues pruned to eliminate duplicates Z: 15 12.727 1.856 0.508 0.437 0.857 0.643 N 1.512 15 residues pruned to eliminate duplicates Z: 7 5.100 1.975 0.016 0.620 0.833 0.833 CB 1.112 Z: 13 13.495 1.938 0.271 0.829 1.000 0.667 CB 1.190 13 residues pruned to eliminate duplicates Z: 10 10.392 1.901 0.361 0.735 0.889 0.889 N 1.219 10 residues pruned to eliminate duplicates Z: 13 11.171 1.968 0.433 0.654 0.917 0.750 CB 1.081 13 residues pruned to eliminate duplicates Z: 11 9.675 1.933 0.411 0.702 0.800 0.700 CB 1.167 11 residues pruned to eliminate duplicates Z: 23 11.769 1.782 0.350 0.540 0.864 0.409 CB 1.162 37 residues pruned to eliminate duplicates Z: 15 12.622 1.855 0.095 0.866 0.929 0.786 N 1.309 15 residues pruned to eliminate duplicates Z: 10 16.509 1.980 0.449 0.830 1.000 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 14 13.752 2.023 0.251 0.774 0.846 0.692 CB 1.398 14 residues pruned to eliminate duplicates Z: 11 17.676 2.035 0.606 0.875 0.900 0.900 N 1.382 11 residues pruned to eliminate duplicates Z: 16 9.430 1.899 0.217 0.639 0.733 0.400 CB 1.261 16 residues pruned to eliminate duplicates Z: 22 13.223 1.910 0.350 0.617 0.857 0.571 CB 1.169 24 residues pruned to eliminate duplicates Z: 12 13.588 1.914 0.370 0.686 1.000 0.455 CB 1.318 12 residues pruned to eliminate duplicates Z: 22 16.622 1.916 0.412 0.589 0.905 0.524 CB 1.362 21 residues pruned to eliminate duplicates Z: 16 13.223 1.926 0.421 0.635 0.867 0.733 CB 1.268 16 residues pruned to eliminate duplicates Z: 17 8.171 1.752 0.375 0.295 0.812 0.188 CB 1.314 17 residues pruned to eliminate duplicates Z: 20 16.357 1.936 0.448 0.682 0.842 0.579 CB 1.345 21 residues pruned to eliminate duplicates Z: 7 3.406 1.596 0.254 0.314 0.833 0.500 CB 1.024 7 residues pruned to eliminate duplicates Z: 12 6.324 1.747 0.339 0.366 0.727 0.455 CB 1.293 12 residues pruned to eliminate duplicates Z: 6 7.579 1.792 0.715 0.550 0.800 0.600 N 1.313 6 residues pruned to eliminate duplicates Z: 10 9.141 2.090 0.492 0.736 0.556 0.444 CB 1.422 7 residues pruned to eliminate duplicates Z: 8 11.369 2.156 0.153 0.838 1.000 0.714 CB 1.292 9 residues pruned to eliminate duplicates Z: 10 14.621 2.061 0.337 0.849 1.000 0.556 CB 1.310 9 residues pruned to eliminate duplicates Z: 10 12.173 1.997 0.392 0.790 1.000 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 13.377 2.024 0.418 0.836 0.900 0.600 CB 1.226 16 residues pruned to eliminate duplicates Z: 10 12.823 2.039 0.669 0.755 0.889 0.667 CB 1.125 10 residues pruned to eliminate duplicates Z: 11 9.159 1.891 0.624 0.593 0.800 0.400 CB 1.078 11 residues pruned to eliminate duplicates Z: 11 12.301 2.010 0.520 0.712 1.000 0.600 CB 1.050 11 residues pruned to eliminate duplicates Z: 11 7.602 1.840 0.487 0.468 0.800 0.500 CB 1.135 11 residues pruned to eliminate duplicates Z: 11 9.450 1.951 0.636 0.624 0.800 0.700 CB 1.042 11 residues pruned to eliminate duplicates Z: 11 13.474 1.878 0.171 0.796 1.000 1.000 CB 1.496 11 residues pruned to eliminate duplicates Z: 11 7.712 1.841 0.247 0.516 0.800 0.400 CB 1.308 9 residues pruned to eliminate duplicates Z: 11 19.575 1.969 0.470 0.814 1.000 0.800 CB 1.628 11 residues pruned to eliminate duplicates Z: 9 17.809 1.998 0.524 0.810 1.000 0.625 CB 1.578 9 residues pruned to eliminate duplicates Z: 13 17.046 1.872 0.593 0.712 0.917 0.750 CB 1.485 13 residues pruned to eliminate duplicates Z: 12 17.944 1.937 0.482 0.784 0.909 0.727 CB 1.614 12 residues pruned to eliminate duplicates Z: 7 5.396 1.470 0.826 0.443 0.833 0.667 N 1.044 7 residues pruned to eliminate duplicates Z: 12 7.790 1.772 0.491 0.288 0.818 0.364 CB 1.378 12 residues pruned to eliminate duplicates Z: 11 6.413 1.780 0.678 0.271 0.600 0.400 CB 1.469 11 residues pruned to eliminate duplicates Z: 8 6.476 1.774 0.511 0.298 0.714 0.571 CB 1.601 8 residues pruned to eliminate duplicates Z: 10 12.289 1.949 0.496 0.761 0.778 0.556 CB 1.432 31 residues pruned to eliminate duplicates Z: 10 13.394 1.827 0.530 0.793 1.000 0.556 O 1.234 11 residues pruned to eliminate duplicates Z: 9 15.196 1.845 0.790 0.822 1.000 0.750 CB 1.230 9 residues pruned to eliminate duplicates Z: 12 16.996 1.806 0.852 0.777 1.000 0.818 CB 1.200 10 residues pruned to eliminate duplicates Z: 13 17.515 1.734 0.733 0.810 0.917 0.500 CB 1.401 14 residues pruned to eliminate duplicates Z: 12 19.065 1.769 0.892 0.839 1.000 0.909 CB 1.282 12 residues pruned to eliminate duplicates Z: 7 5.288 1.634 0.483 0.545 1.000 0.500 CB 0.852 7 residues pruned to eliminate duplicates Z: 9 12.880 1.986 0.580 0.593 0.875 0.375 N 1.518 9 residues pruned to eliminate duplicates Z: 9 2.095 1.402 0.580 0.173 0.500 0.375 O 0.995 9 residues pruned to eliminate duplicates Z: 7 5.269 1.963 0.082 0.220 1.000 0.333 CB 1.407 4 residues pruned to eliminate duplicates Z: 6 7.653 1.849 0.339 0.384 1.000 0.600 N 1.564 6 residues pruned to eliminate duplicates Z: 8 3.827 1.842 0.019 0.276 0.857 0.286 CB 1.159 8 residues pruned to eliminate duplicates Z: 7 2.300 1.734 -0.008 0.099 0.667 0.333 CB 1.367 7 residues pruned to eliminate duplicates Z: 9 4.436 1.711 0.108 0.404 0.875 0.375 CB 1.045 9 residues pruned to eliminate duplicates Z: 8 4.450 1.547 0.974 0.235 0.714 0.286 N 1.049 Z: 11 14.547 1.817 0.437 0.632 1.000 0.700 O 1.557 12 residues pruned to eliminate duplicates Z: 12 13.023 1.884 0.341 0.686 1.000 0.545 O 1.311 12 residues pruned to eliminate duplicates Z: 13 8.768 1.788 0.484 0.515 0.833 0.417 CB 1.129 13 residues pruned to eliminate duplicates Z: 16 14.774 1.937 0.465 0.582 0.867 0.533 CB 1.433 16 residues pruned to eliminate duplicates Z: 12 10.287 2.043 0.256 0.519 0.818 0.455 N 1.450 12 residues pruned to eliminate duplicates Z: 13 13.198 2.049 0.260 0.643 0.833 0.500 CB 1.549 13 residues pruned to eliminate duplicates Z: 15 15.836 1.930 0.484 0.617 0.857 0.500 N 1.543 15 residues pruned to eliminate duplicates Z: 15 14.746 1.929 0.513 0.587 0.857 0.500 CB 1.449 15 residues pruned to eliminate duplicates Z: 15 15.647 1.921 0.472 0.698 0.857 0.643 CB 1.440 13 residues pruned to eliminate duplicates Z: 15 18.768 1.933 0.600 0.753 0.929 0.500 CB 1.394 13 residues pruned to eliminate duplicates Z: 14 21.247 2.029 0.615 0.757 0.923 0.538 CB 1.551 16 residues pruned to eliminate duplicates Z: 14 12.605 1.970 0.759 0.680 0.769 0.462 CB 1.112 14 residues pruned to eliminate duplicates Z: 11 12.645 2.014 0.531 0.591 0.900 0.400 CB 1.321 11 residues pruned to eliminate duplicates 6 1.954 1.568 0.136 0.329 0.600 0.600 CB 0.987 ? 6 1.820 1.562 -0.166 0.373 0.600 0.400 CB 1.193 ? Z: 8 2.613 1.499 0.547 0.224 0.714 0.286 CB 0.823 Z: 7 5.724 1.335 0.532 0.622 1.000 0.667 CB 1.018 5 residues pruned to eliminate duplicates Z: 6 4.121 1.330 0.769 0.465 0.800 0.400 CB 1.015 9 residues pruned to eliminate duplicates 501 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 9 D: 10 E: 6 F: 9 G: 14 H: 6 I: 17 J: 7 K: 10 L: 8 M: 10 N: 13 O: 13 P: 30 Q: 16 R: 14 S: 23 T: 21 U: 16 V: 28 W: 18 X: 15 Y: 24 Z: 12 Z: 17 Z: 18 Z: 25 Z: 13 Z: 13 Z: 9 Z: 15 Z: 7 Z: 17 CC for partial structure against native data = 18.35 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.522, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.637, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.633, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4268 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 917 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 21.612 2.157 0.604 0.907 1.000 1.000 O 1.570 B: 12 21.878 1.926 0.716 0.837 1.000 0.818 N 1.493 10 residues pruned to eliminate duplicates C: 14 14.931 1.776 0.499 0.816 1.000 0.769 CB 1.182 D: 9 12.959 1.990 0.233 0.713 1.000 0.750 CB 1.539 E: 12 25.108 1.991 0.575 0.883 1.000 0.909 CB 1.746 11 residues pruned to eliminate duplicates F: 11 17.579 1.919 0.707 0.678 0.900 0.500 O 1.600 11 residues pruned to eliminate duplicates G: 21 14.081 1.883 0.413 0.463 0.850 0.550 CB 1.446 H: 11 15.453 1.869 0.654 0.700 0.900 0.700 N 1.464 11 residues pruned to eliminate duplicates I: 12 19.214 1.879 0.789 0.770 0.909 0.818 N 1.492 12 residues pruned to eliminate duplicates J: 15 10.200 1.853 0.220 0.644 0.857 0.500 CB 1.230 14 residues pruned to eliminate duplicates K: 9 9.771 2.051 0.334 0.691 0.875 0.750 CB 1.211 L: 21 12.774 1.861 0.223 0.496 0.850 0.600 N 1.482 M: 12 14.869 1.850 0.621 0.861 0.909 0.636 CB 1.208 N: 6 2.170 1.728 0.002 0.797 0.800 0.800 CB 0.540 O: 11 11.956 1.871 0.273 0.876 1.000 0.900 CB 1.154 11 residues pruned to eliminate duplicates P: 12 11.033 1.850 0.614 0.769 0.909 0.455 CB 0.966 12 residues pruned to eliminate duplicates Q: 12 8.061 1.953 0.120 0.312 0.909 0.455 CB 1.506 R: 10 5.582 1.850 0.251 0.564 0.889 0.556 CB 0.850 S: 8 4.742 1.890 0.510 0.345 0.571 0.286 CB 1.301 T: 7 10.837 1.788 0.908 0.783 0.833 0.833 CB 1.213 U: 10 16.876 1.994 0.326 0.846 1.000 0.667 CB 1.581 V: 9 9.720 2.076 0.240 0.750 1.000 0.750 CB 1.068 9 residues pruned to eliminate duplicates W: 9 11.064 1.827 0.362 0.746 1.000 0.625 N 1.262 9 residues pruned to eliminate duplicates X: 10 7.361 1.877 0.522 0.788 0.778 0.444 CB 0.857 8 residues pruned to eliminate duplicates Y: 6 4.575 1.997 -0.095 0.308 1.000 0.800 N 1.400 12 residues pruned to eliminate duplicates Z: 8 7.481 2.020 0.311 0.434 0.714 0.429 N 1.601 Z: 6 6.012 2.047 -0.349 0.798 1.000 1.000 CB 1.554 Z: 26 12.266 1.865 0.422 0.533 0.800 0.480 CB 1.119 13 residues pruned to eliminate duplicates Z: 11 10.261 1.939 0.231 0.468 0.900 0.500 O 1.560 12 residues pruned to eliminate duplicates Z: 11 12.208 1.875 0.567 0.837 1.000 0.900 CB 0.983 Z: 18 5.720 1.860 0.114 0.459 0.824 0.471 CB 0.847 10 residues pruned to eliminate duplicates Z: 11 9.316 2.057 0.147 0.436 0.800 0.600 CB 1.668 11 residues pruned to eliminate duplicates Z: 12 7.878 1.834 0.207 0.574 0.727 0.545 CB 1.374 Z: 10 6.982 1.848 0.358 0.481 0.667 0.333 CB 1.417 Z: 12 8.555 1.907 -0.040 0.836 0.909 0.545 CB 1.160 Z: 8 7.016 2.029 0.418 0.789 0.857 0.857 CB 0.834 Z: 11 9.814 1.962 0.223 0.806 0.800 0.800 CB 1.237 10 residues pruned to eliminate duplicates Z: 13 11.830 1.973 0.283 0.817 0.833 0.667 CB 1.229 13 residues pruned to eliminate duplicates Z: 6 5.485 1.709 -0.008 0.856 1.000 1.000 CB 1.068 Z: 11 6.943 1.687 0.558 0.384 0.700 0.400 CB 1.349 Z: 8 4.455 1.836 -0.146 0.463 0.857 0.571 N 1.301 Z: 6 6.466 2.120 0.447 0.315 0.800 0.600 CB 1.447 6 residues pruned to eliminate duplicates Z: 12 16.805 1.864 0.390 0.899 0.909 0.818 O 1.538 13 residues pruned to eliminate duplicates Z: 11 9.399 1.963 0.412 0.600 1.000 0.600 CB 0.975 11 residues pruned to eliminate duplicates Z: 10 9.641 1.675 0.376 0.624 0.889 0.889 CB 1.395 10 residues pruned to eliminate duplicates Z: 10 8.723 1.979 -0.026 0.687 1.000 0.667 CB 1.271 10 residues pruned to eliminate duplicates Z: 7 13.458 2.048 0.754 0.869 1.000 1.000 CB 1.117 8 residues pruned to eliminate duplicates Z: 6 7.346 1.671 0.636 0.820 0.800 0.800 N 1.138 Z: 9 14.109 2.008 0.359 0.841 0.875 0.500 CB 1.558 Z: 6 3.747 1.569 0.342 0.543 0.800 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 10 6.054 1.840 0.138 0.527 0.889 0.444 CB 1.056 10 residues pruned to eliminate duplicates Z: 10 6.880 1.886 0.361 0.373 0.778 0.444 CB 1.317 Z: 19 13.623 1.955 0.197 0.490 0.944 0.556 N 1.469 17 residues pruned to eliminate duplicates Z: 12 13.371 1.996 0.257 0.868 1.000 0.909 CB 1.175 11 residues pruned to eliminate duplicates Z: 15 8.031 1.584 0.528 0.740 0.929 0.500 CB 0.770 Z: 8 6.171 1.997 0.239 0.715 0.857 0.857 CB 0.905 8 residues pruned to eliminate duplicates Z: 7 3.480 1.726 0.677 0.570 0.667 0.500 CB 0.689 Z: 11 7.294 1.851 0.217 0.542 0.800 0.500 CB 1.228 10 residues pruned to eliminate duplicates Z: 6 3.475 1.559 0.177 0.562 0.800 0.400 N 0.997 Z: 11 9.428 1.923 0.124 0.837 0.900 0.700 CB 1.146 12 residues pruned to eliminate duplicates Z: 7 7.158 1.749 0.155 0.696 1.000 0.833 N 1.210 8 residues pruned to eliminate duplicates Z: 6 8.747 1.401 0.946 0.721 1.000 1.000 O 1.175 Z: 7 5.604 1.790 0.318 0.764 0.667 0.333 N 1.150 Z: 9 8.749 2.040 0.475 0.663 0.750 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 7 10.055 1.972 0.619 0.781 0.833 0.667 CB 1.204 Z: 11 11.519 1.970 0.126 0.551 1.000 0.600 CB 1.562 11 residues pruned to eliminate duplicates Z: 9 4.225 1.765 0.405 0.225 0.625 0.250 CB 1.329 Z: 10 8.070 1.788 0.353 0.436 0.889 0.667 CB 1.337 Z: 8 4.913 1.761 0.215 0.711 0.571 0.429 CB 1.254 Z: 10 5.036 1.547 0.561 0.309 0.667 0.444 CB 1.290 Z: 8 2.067 1.652 0.726 0.331 0.429 0.429 CB 0.770 8 residues pruned to eliminate duplicates Z: 16 13.867 1.797 0.197 0.872 1.000 0.800 CB 1.214 Z: 8 2.821 1.836 0.555 0.584 0.571 0.429 CB 0.603 Z: 11 22.218 1.871 0.909 0.879 1.000 0.800 N 1.426 12 residues pruned to eliminate duplicates Z: 8 5.756 1.790 -0.093 0.764 1.000 0.857 CB 1.061 8 residues pruned to eliminate duplicates Z: 13 7.806 1.811 0.166 0.589 1.000 0.333 CB 0.980 6 residues pruned to eliminate duplicates Z: 24 14.247 1.811 0.622 0.522 0.826 0.522 CB 1.197 24 residues pruned to eliminate duplicates Z: 7 2.050 1.564 -0.250 0.318 0.667 0.500 N 1.309 Z: 12 14.538 1.897 0.471 0.808 0.909 0.636 CB 1.321 10 residues pruned to eliminate duplicates Z: 11 12.340 1.846 0.322 0.745 0.900 0.900 CB 1.428 11 residues pruned to eliminate duplicates Z: 12 9.355 1.822 0.204 0.653 0.818 0.636 CB 1.363 12 residues pruned to eliminate duplicates Z: 6 11.187 2.147 0.251 0.842 1.000 0.800 CB 1.388 6 residues pruned to eliminate duplicates Z: 8 5.999 1.974 -0.301 0.566 1.000 0.429 CB 1.540 8 residues pruned to eliminate duplicates Z: 9 4.486 1.744 0.480 0.295 0.625 0.250 N 1.237 Z: 10 8.966 1.683 0.299 0.835 1.000 0.667 CB 1.024 Z: 13 9.252 1.776 0.422 0.823 0.833 0.583 CB 0.959 14 residues pruned to eliminate duplicates Z: 11 4.145 1.701 0.134 0.401 0.700 0.400 CB 1.077 Z: 8 9.286 1.899 0.136 0.624 1.000 0.429 CB 1.448 Z: 10 3.880 1.854 0.062 0.602 0.667 0.333 CB 0.894 10 residues pruned to eliminate duplicates Z: 10 7.371 1.674 0.367 0.449 1.000 0.444 CB 1.132 10 residues pruned to eliminate duplicates Z: 6 4.458 2.019 -0.167 0.876 1.000 0.800 CB 0.861 Z: 7 9.985 2.070 0.403 0.842 1.000 0.667 CB 1.046 6 residues pruned to eliminate duplicates Z: 10 7.642 1.616 0.470 0.439 0.889 0.444 CB 1.285 Z: 9 8.612 1.727 0.367 0.729 1.000 0.875 CB 1.049 7 residues pruned to eliminate duplicates 7 1.217 1.446 0.598 0.226 0.667 0.333 CB 0.444 ? Z: 7 3.971 1.717 0.676 0.216 0.667 0.167 CB 1.181 Z: 13 12.944 1.781 0.516 0.906 1.000 0.833 CB 0.984 6 residues pruned to eliminate duplicates Z: 9 8.214 1.791 0.116 0.737 1.000 0.750 CB 1.175 9 residues pruned to eliminate duplicates Z: 10 22.472 1.949 0.792 0.829 1.000 0.778 O 1.615 10 residues pruned to eliminate duplicates Z: 7 5.309 1.871 0.155 0.420 0.833 0.333 CB 1.307 Z: 13 11.286 1.922 0.255 0.498 0.917 0.667 CB 1.476 11 residues pruned to eliminate duplicates Z: 6 5.169 1.455 0.281 0.815 1.000 0.800 CB 0.943 6 1.910 1.708 0.296 0.859 1.000 0.800 CB 0.284 ? Z: 11 12.747 1.896 0.422 0.821 0.800 0.400 CB 1.415 11 residues pruned to eliminate duplicates Z: 9 2.709 1.351 0.104 0.446 0.750 0.625 CB 0.906 Z: 6 2.408 1.628 0.307 0.431 0.600 0.400 CB 0.906 Z: 10 7.199 1.787 0.066 0.644 0.889 0.667 CB 1.240 10 residues pruned to eliminate duplicates Z: 7 4.836 1.680 0.304 0.502 0.833 0.500 CB 1.079 Z: 12 9.509 1.877 0.291 0.721 0.818 0.545 CB 1.185 Z: 7 11.112 1.843 0.423 0.874 1.000 0.833 CB 1.259 Z: 7 5.256 1.855 0.491 0.880 1.000 1.000 CB 0.562 Z: 6 3.801 1.531 0.516 0.292 0.800 0.400 CB 1.156 Z: 6 3.813 1.677 0.159 0.627 1.000 0.400 CB 0.779 6 residues pruned to eliminate duplicates Z: 10 8.049 1.994 0.203 0.316 0.889 0.556 CB 1.542 10 residues pruned to eliminate duplicates Z: 7 3.085 1.729 -0.027 0.272 0.833 0.667 N 1.164 6 residues pruned to eliminate duplicates Z: 11 13.923 1.796 0.424 0.831 1.000 0.900 CB 1.294 11 residues pruned to eliminate duplicates Z: 7 4.036 1.494 0.671 0.345 0.667 0.167 N 1.172 Z: 9 2.964 1.355 0.338 0.383 0.875 0.250 CB 0.749 Z: 8 6.755 1.741 0.258 0.559 0.857 0.143 N 1.284 7 residues pruned to eliminate duplicates Z: 9 6.123 1.835 0.250 0.464 0.875 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 16 7.685 1.909 0.273 0.276 0.800 0.333 CB 1.315 7 residues pruned to eliminate duplicates Z: 14 11.200 1.671 0.623 0.740 0.846 0.615 CB 1.092 Z: 6 3.449 1.725 0.167 0.300 0.800 0.400 CB 1.197 Z: 10 8.573 1.677 0.494 0.729 0.889 0.667 CB 1.044 Z: 13 4.267 1.577 0.556 0.187 0.667 0.333 CB 1.095 Z: 14 12.355 1.773 0.302 0.825 0.923 0.385 N 1.214 14 residues pruned to eliminate duplicates 6 1.668 1.702 0.222 0.304 0.600 0.400 N 0.743 ? Z: 9 6.454 1.805 0.300 0.434 0.750 0.625 CB 1.388 Z: 13 15.256 1.904 0.346 0.682 1.000 0.333 CB 1.454 12 residues pruned to eliminate duplicates Z: 9 3.612 1.534 0.255 0.315 0.875 0.750 CB 0.930 Z: 6 6.423 1.557 0.648 0.568 0.800 0.200 O 1.311 Z: 6 3.079 1.713 0.559 0.401 0.600 0.400 N 0.954 Z: 9 4.795 1.911 0.109 0.308 0.875 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 6 3.489 1.620 0.185 0.387 0.800 0.400 CB 1.147 Z: 7 3.058 1.578 -0.145 0.441 0.833 0.500 CB 1.180 Z: 6 2.556 1.900 0.177 0.638 0.600 0.400 CB 0.749 6 residues pruned to eliminate duplicates Z: 15 13.106 1.878 0.369 0.561 0.857 0.571 O 1.498 10 residues pruned to eliminate duplicates Z: 7 2.517 1.687 0.031 0.329 0.667 0.333 N 1.069 Z: 10 5.915 1.986 0.084 0.679 0.778 0.444 CB 0.999 10 residues pruned to eliminate duplicates Z: 9 4.572 1.780 0.277 0.744 0.625 0.500 CB 0.914 Z: 8 2.752 1.599 0.332 0.284 0.571 0.429 CB 1.090 Z: 10 16.489 1.998 0.282 0.883 1.000 0.889 CB 1.552 10 residues pruned to eliminate duplicates Z: 13 16.726 1.790 0.457 0.861 1.000 0.667 CB 1.360 36 residues pruned to eliminate duplicates Z: 9 3.468 1.709 0.232 0.238 0.750 0.250 CB 1.052 Z: 12 9.450 1.888 0.470 0.437 0.909 0.545 CB 1.205 9 residues pruned to eliminate duplicates Z: 7 3.043 1.642 0.370 0.224 0.667 0.333 N 1.144 Z: 12 6.803 1.713 0.435 0.808 0.909 0.818 CB 0.702 12 residues pruned to eliminate duplicates Z: 7 5.093 1.739 0.455 0.393 0.667 0.667 CB 1.381 Z: 9 17.010 2.096 0.302 0.882 1.000 1.000 CB 1.595 10 residues pruned to eliminate duplicates Z: 16 9.473 1.644 0.277 0.678 0.800 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 6 2.898 1.631 0.277 0.703 1.000 0.600 CB 0.517 Z: 6 4.369 1.645 -0.002 0.529 1.000 0.400 CB 1.157 Z: 12 9.231 1.997 0.437 0.378 0.727 0.636 CB 1.517 12 residues pruned to eliminate duplicates Z: 6 2.343 1.454 0.217 0.303 0.800 0.400 CB 0.922 Z: 8 16.042 2.005 0.555 0.685 1.000 0.714 CB 1.642 7 residues pruned to eliminate duplicates Z: 7 2.332 1.354 0.280 0.284 0.833 0.500 CB 0.840 Z: 11 10.938 1.862 0.224 0.905 1.000 1.000 O 1.081 11 residues pruned to eliminate duplicates Z: 9 7.532 1.636 0.677 0.560 0.875 0.375 CB 1.046 Z: 16 7.242 1.791 0.283 0.290 0.733 0.333 CB 1.405 7 residues pruned to eliminate duplicates Z: 22 10.660 1.825 0.222 0.578 0.857 0.524 CB 1.129 22 residues pruned to eliminate duplicates Z: 13 10.432 1.855 0.247 0.610 0.833 0.667 CB 1.408 13 residues pruned to eliminate duplicates Z: 6 7.867 2.170 0.806 0.821 1.000 0.800 CB 0.680 Z: 9 6.256 2.003 0.405 0.585 0.875 0.750 CB 0.828 9 residues pruned to eliminate duplicates Z: 14 13.057 1.857 0.525 0.765 0.846 0.538 CB 1.194 12 residues pruned to eliminate duplicates Z: 6 4.952 1.319 0.467 0.814 1.000 0.600 N 0.871 Z: 11 9.108 1.590 0.521 0.444 0.900 0.500 N 1.402 9 residues pruned to eliminate duplicates Z: 12 12.290 1.880 0.291 0.549 1.000 0.636 CB 1.456 10 residues pruned to eliminate duplicates Z: 6 2.578 1.367 0.625 0.284 0.800 0.600 CB 0.827 Z: 12 5.476 1.693 0.378 0.342 0.636 0.636 CB 1.321 12 residues pruned to eliminate duplicates Z: 7 7.412 1.626 0.297 0.724 0.833 0.500 N 1.407 Z: 10 4.266 1.661 0.540 0.331 0.556 0.333 CB 1.204 10 residues pruned to eliminate duplicates Z: 14 8.762 1.910 0.401 0.452 0.769 0.538 CB 1.241 15 residues pruned to eliminate duplicates Z: 10 7.674 1.877 0.204 0.833 1.000 1.000 CB 0.849 7 residues pruned to eliminate duplicates Z: 17 8.101 1.967 0.123 0.522 0.875 0.500 CB 1.025 18 residues pruned to eliminate duplicates 7 1.508 1.388 0.390 0.305 0.667 0.500 CB 0.595 ? 6 0.887 1.398 -0.214 0.507 0.800 0.800 CB 0.448 ? Z: 13 8.389 1.704 0.483 0.481 0.750 0.417 CB 1.302 13 residues pruned to eliminate duplicates Z: 7 7.392 1.965 0.359 0.699 0.833 0.667 CB 1.131 Z: 13 15.129 1.663 0.676 0.791 1.000 0.750 CB 1.214 Z: 10 10.526 1.766 0.619 0.827 0.778 0.667 CB 1.190 Z: 10 9.123 1.800 0.454 0.556 0.889 0.556 CB 1.237 10 residues pruned to eliminate duplicates Z: 16 8.607 1.795 0.408 0.465 0.867 0.467 CB 1.052 6 residues pruned to eliminate duplicates Z: 10 4.766 1.602 0.342 0.298 0.889 0.444 CB 1.042 9 residues pruned to eliminate duplicates Z: 9 10.292 2.010 0.082 0.539 1.000 0.750 CB 1.611 9 residues pruned to eliminate duplicates Z: 6 7.222 1.720 0.530 0.702 1.000 1.000 O 1.021 6 residues pruned to eliminate duplicates Z: 7 4.580 1.499 0.760 0.443 0.667 0.333 N 1.128 Z: 6 2.605 1.320 0.309 0.638 0.800 0.600 CB 0.740 Z: 11 7.840 1.958 0.277 0.509 0.700 0.600 N 1.403 11 residues pruned to eliminate duplicates Z: 9 4.122 1.777 0.517 0.290 0.500 0.500 CB 1.368 6 residues pruned to eliminate duplicates Z: 11 4.392 1.725 0.311 0.566 0.800 0.200 CB 0.720 20 residues pruned to eliminate duplicates Z: 10 7.018 1.760 0.187 0.613 0.889 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 9 3.228 1.793 0.370 0.290 0.500 0.375 CB 1.176 Z: 8 4.573 1.592 0.603 0.381 0.571 0.286 CB 1.345 8 residues pruned to eliminate duplicates Z: 10 4.040 1.745 0.246 0.346 0.667 0.444 CB 1.097 Z: 16 15.738 1.919 0.328 0.856 0.933 0.667 CB 1.260 16 residues pruned to eliminate duplicates Z: 25 15.183 1.944 0.199 0.569 1.000 0.833 CB 1.243 25 residues pruned to eliminate duplicates Z: 9 7.447 1.890 0.083 0.888 1.000 1.000 CB 0.927 6 residues pruned to eliminate duplicates Z: 8 9.970 1.991 0.202 0.861 1.000 1.000 CB 1.157 8 residues pruned to eliminate duplicates Z: 10 18.870 2.016 0.475 0.867 0.889 0.778 O 1.741 11 residues pruned to eliminate duplicates Z: 6 2.293 1.376 0.109 0.824 1.000 1.000 CB 0.507 Z: 6 3.231 1.764 0.174 0.438 0.600 0.400 CB 1.240 Z: 11 4.613 1.572 0.718 0.290 0.600 0.400 CB 1.139 8 residues pruned to eliminate duplicates Z: 11 10.684 1.929 0.169 0.778 1.000 0.900 CB 1.173 9 residues pruned to eliminate duplicates Z: 11 6.672 1.351 0.309 0.708 1.000 0.500 N 0.988 Z: 8 8.181 1.585 0.564 0.806 0.857 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 11 5.343 1.895 0.131 0.735 0.900 0.500 CB 0.709 Z: 14 7.016 1.640 0.417 0.336 0.846 0.308 N 1.184 9 residues pruned to eliminate duplicates Z: 6 2.858 1.558 -0.185 0.607 0.800 0.400 CB 1.137 Z: 7 2.411 1.387 0.305 0.401 0.833 0.667 N 0.724 Z: 12 4.411 1.818 -0.005 0.456 0.727 0.455 CB 1.058 Z: 8 2.892 1.405 0.479 0.278 0.714 0.286 CB 0.947 Z: 6 4.334 1.438 0.317 0.625 0.800 0.800 CB 1.137 Z: 6 3.417 1.630 0.442 0.576 0.800 0.800 CB 0.755 Z: 7 3.094 1.658 0.008 0.591 0.833 0.667 CB 0.832 10 1.819 1.233 0.694 0.198 0.556 0.333 N 0.749 ? Z: 13 9.120 1.858 0.275 0.418 0.750 0.583 O 1.614 19 residues pruned to eliminate duplicates Z: 6 4.354 1.413 0.591 0.656 0.800 0.600 CB 0.937 Z: 7 2.965 1.745 -0.052 0.505 1.000 0.667 CB 0.728 8 residues pruned to eliminate duplicates Z: 6 2.803 1.537 0.304 0.379 0.600 0.600 N 1.186 Z: 6 8.370 1.402 0.804 0.765 1.000 1.000 N 1.170 Z: 9 6.688 1.659 0.639 0.505 0.750 0.625 CB 1.153 8 residues pruned to eliminate duplicates 6 1.505 1.557 0.272 0.465 0.600 0.400 CB 0.586 ? Z: 11 10.865 1.869 0.518 0.659 0.800 0.600 CB 1.306 11 residues pruned to eliminate duplicates Z: 10 4.020 1.374 0.492 0.312 0.778 0.556 N 1.035 Z: 12 5.967 1.738 0.489 0.375 0.636 0.455 CB 1.248 12 residues pruned to eliminate duplicates Z: 10 8.690 1.965 0.626 0.714 0.667 0.667 CB 1.120 10 residues pruned to eliminate duplicates Z: 10 7.196 1.555 0.216 0.746 1.000 0.556 O 1.018 15 residues pruned to eliminate duplicates Z: 12 7.296 1.726 0.333 0.338 0.818 0.364 N 1.395 12 residues pruned to eliminate duplicates Z: 8 5.341 1.778 0.246 0.404 0.714 0.429 CB 1.410 8 residues pruned to eliminate duplicates Z: 9 4.016 1.431 0.495 0.454 0.750 0.250 N 0.928 Z: 6 5.109 1.696 0.317 0.602 0.800 0.400 CB 1.161 Z: 12 12.107 1.803 0.091 0.894 1.000 0.818 CB 1.331 10 residues pruned to eliminate duplicates Z: 7 3.023 1.199 0.614 0.514 0.833 0.500 CB 0.755 Z: 13 6.197 1.669 0.456 0.366 0.667 0.333 CB 1.275 Z: 13 6.399 1.579 0.039 0.723 0.833 0.583 CB 1.104 13 residues pruned to eliminate duplicates Z: 26 14.476 1.893 0.468 0.561 0.880 0.480 CB 1.116 26 residues pruned to eliminate duplicates Z: 9 3.815 1.444 0.616 0.229 0.625 0.500 O 1.269 Z: 7 2.953 1.400 0.045 0.444 0.833 0.333 O 1.047 6 1.676 1.328 0.631 0.305 0.800 0.200 CB 0.537 ? Z: 9 7.277 1.522 0.476 0.741 0.875 0.625 O 1.055 9 residues pruned to eliminate duplicates Z: 16 8.717 1.635 0.173 0.662 0.867 0.667 CB 1.165 12 residues pruned to eliminate duplicates Z: 11 4.489 1.747 0.224 0.250 0.700 0.400 N 1.265 7 residues pruned to eliminate duplicates Z: 11 5.445 1.476 0.504 0.534 0.700 0.600 CB 1.072 Z: 9 5.150 1.515 0.303 0.378 0.875 0.375 O 1.201 Z: 9 5.267 1.603 0.691 0.306 0.750 0.500 CB 1.136 9 residues pruned to eliminate duplicates Z: 6 2.127 1.171 0.441 0.629 0.600 0.400 O 0.832 Z: 9 4.382 1.725 0.359 0.485 0.875 0.500 CB 0.767 Z: 13 10.080 1.813 0.597 0.387 0.917 0.500 N 1.236 13 residues pruned to eliminate duplicates Z: 14 7.886 1.665 0.341 0.757 0.923 0.846 CB 0.844 22 residues pruned to eliminate duplicates Z: 6 4.346 1.382 0.804 0.873 1.000 1.000 CB 0.568 Z: 8 5.945 1.734 0.265 0.276 1.000 0.429 N 1.320 8 residues pruned to eliminate duplicates Z: 6 5.481 1.813 0.231 0.465 0.800 0.200 N 1.424 Z: 7 5.201 1.749 0.310 0.687 1.000 0.500 CB 0.780 Z: 7 10.282 2.098 0.143 0.774 1.000 0.833 CB 1.373 7 residues pruned to eliminate duplicates Z: 11 5.502 1.486 0.844 0.332 0.800 0.400 N 0.954 Z: 15 6.362 1.730 0.010 0.312 0.857 0.571 N 1.398 15 residues pruned to eliminate duplicates Z: 6 2.693 1.598 0.173 0.297 0.600 0.600 CB 1.344 7 1.869 1.283 0.606 0.315 0.833 0.500 CB 0.545 ? Z: 9 5.391 1.744 0.583 0.476 0.625 0.375 CB 1.131 9 residues pruned to eliminate duplicates Z: 6 2.896 1.311 0.690 0.488 0.800 0.400 N 0.740 Z: 11 6.781 1.892 0.454 0.241 0.800 0.300 CB 1.316 11 residues pruned to eliminate duplicates Z: 10 12.171 1.922 0.298 0.826 1.000 0.778 CB 1.227 10 residues pruned to eliminate duplicates Z: 6 3.249 1.686 0.168 0.286 0.800 0.600 CB 1.173 Z: 6 7.735 1.613 0.325 0.852 1.000 1.000 O 1.197 6 residues pruned to eliminate duplicates Z: 8 2.206 1.453 0.854 0.182 0.571 0.286 CB 0.794 Z: 13 5.910 1.705 0.425 0.364 0.833 0.500 CB 0.975 13 residues pruned to eliminate duplicates Z: 14 8.196 1.665 0.305 0.462 0.923 0.308 CB 1.178 9 1.736 1.759 0.077 0.268 0.375 0.250 CB 1.125 ? Z: 9 6.463 1.499 0.614 0.417 0.875 0.625 CB 1.177 Z: 7 3.628 1.382 0.454 0.275 0.833 0.333 N 1.142 Z: 14 5.769 1.545 0.269 0.469 0.692 0.462 CB 1.216 14 residues pruned to eliminate duplicates Z: 6 3.706 1.232 0.660 0.737 0.800 0.800 O 0.818 Z: 8 8.412 1.744 0.460 0.591 0.857 0.429 CB 1.336 Z: 8 5.690 1.712 0.515 0.427 0.857 0.714 N 1.044 8 residues pruned to eliminate duplicates Z: 12 20.654 1.893 0.933 0.812 0.909 0.455 CB 1.427 12 residues pruned to eliminate duplicates Z: 7 3.370 1.695 0.262 0.490 0.667 0.167 CB 0.975 7 residues pruned to eliminate duplicates Z: 9 6.631 1.666 0.351 0.562 0.875 0.750 N 1.121 9 residues pruned to eliminate duplicates Z: 9 5.268 1.786 0.227 0.368 0.750 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 16 2.908 1.518 0.338 0.154 0.600 0.267 CB 0.943 16 residues pruned to eliminate duplicates Z: 10 8.402 1.864 0.358 0.467 0.778 0.444 CB 1.471 25 residues pruned to eliminate duplicates Z: 17 10.393 1.802 0.440 0.563 0.812 0.562 CB 1.160 17 residues pruned to eliminate duplicates Z: 8 4.084 1.439 0.375 0.400 0.857 0.714 CB 1.011 8 residues pruned to eliminate duplicates Z: 15 10.813 1.752 0.519 0.509 0.857 0.500 CB 1.255 12 residues pruned to eliminate duplicates Z: 7 3.963 1.700 0.405 0.287 0.833 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 12 5.047 1.767 0.096 0.810 0.909 0.818 CB 0.660 Z: 6 6.761 1.537 0.862 0.535 0.800 0.800 N 1.275 Z: 11 5.577 1.558 0.381 0.361 0.700 0.400 CB 1.360 9 residues pruned to eliminate duplicates Z: 8 4.080 1.340 0.491 0.556 0.714 0.714 N 1.023 Z: 13 7.935 1.809 0.278 0.339 0.833 0.583 N 1.417 13 residues pruned to eliminate duplicates Z: 6 2.293 1.199 0.568 0.320 0.800 0.600 N 0.831 Z: 8 2.833 1.666 -0.042 0.259 0.714 0.286 N 1.237 Using tripeptides from previous cycle as seeds Z: 6 5.248 1.486 0.523 0.400 1.000 0.600 N 1.152 Z: 7 3.410 1.487 0.202 0.310 0.833 0.333 CB 1.155 Z: 6 2.280 1.200 0.143 0.337 1.000 0.800 O 0.888 Z: 6 2.377 1.550 0.669 0.235 0.800 0.800 CB 0.699 Z: 6 2.901 1.236 0.496 0.418 1.000 0.600 CB 0.764 Z: 6 4.097 1.718 0.207 0.354 1.000 0.400 CB 1.034 Z: 6 2.968 1.441 0.605 0.422 0.800 0.600 CB 0.778 6 residues pruned to eliminate duplicates Z: 13 6.954 1.826 0.254 0.247 0.833 0.500 CB 1.409 13 residues pruned to eliminate duplicates Z: 10 7.769 1.884 0.199 0.407 0.778 0.556 CB 1.625 10 residues pruned to eliminate duplicates Z: 13 9.358 1.792 0.180 0.400 0.917 0.417 N 1.548 13 residues pruned to eliminate duplicates Z: 9 6.995 1.901 -0.087 0.467 1.000 0.375 CB 1.474 9 residues pruned to eliminate duplicates Z: 12 9.729 1.851 0.146 0.383 1.000 0.545 CB 1.566 12 residues pruned to eliminate duplicates Z: 6 2.316 1.784 0.135 0.294 0.600 0.400 CB 1.074 6 residues pruned to eliminate duplicates Z: 8 9.221 1.959 0.197 0.626 0.857 0.571 N 1.539 8 residues pruned to eliminate duplicates Z: 8 5.687 1.969 0.044 0.445 0.714 0.286 CB 1.547 8 residues pruned to eliminate duplicates Z: 11 9.146 1.927 0.182 0.420 0.900 0.400 CB 1.533 9 residues pruned to eliminate duplicates Z: 6 5.963 1.510 0.355 0.575 1.000 0.200 CB 1.212 5 residues pruned to eliminate duplicates 7 1.319 1.125 0.867 0.278 1.000 0.667 CB 0.330 ? Z: 6 2.209 1.289 0.879 0.400 0.600 0.600 CB 0.755 Z: 6 3.377 1.427 0.191 0.698 0.800 0.600 CB 0.927 4 residues pruned to eliminate duplicates Z: 6 5.788 1.570 0.342 0.622 1.000 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 6 3.268 1.623 0.393 0.292 0.800 0.400 CB 1.020 Z: 8 2.455 1.445 0.246 0.241 0.857 0.571 CB 0.811 8 residues pruned to eliminate duplicates Z: 15 10.428 1.866 0.477 0.398 0.786 0.429 CB 1.432 20 residues pruned to eliminate duplicates Z: 7 6.931 1.869 0.794 0.485 0.667 0.167 CB 1.284 7 residues pruned to eliminate duplicates Z: 15 6.598 1.743 0.445 0.372 0.786 0.500 CB 1.022 17 residues pruned to eliminate duplicates Z: 11 10.166 1.573 0.997 0.688 0.900 0.800 CB 0.957 12 residues pruned to eliminate duplicates Z: 11 11.575 1.673 0.685 0.743 0.800 0.800 CB 1.305 11 residues pruned to eliminate duplicates Z: 8 4.267 1.806 0.458 0.386 0.571 0.429 N 1.210 8 residues pruned to eliminate duplicates Z: 14 7.128 1.680 0.520 0.438 0.769 0.385 CB 1.073 14 residues pruned to eliminate duplicates Z: 8 7.623 1.669 0.561 0.710 0.857 0.857 CB 1.067 8 residues pruned to eliminate duplicates Z: 8 3.707 1.548 0.505 0.637 0.714 0.429 CB 0.740 8 residues pruned to eliminate duplicates Z: 8 4.841 1.665 0.365 0.491 0.714 0.571 CB 1.138 6 1.759 1.365 0.113 0.628 0.600 0.600 O 0.765 ? Z: 6 3.803 1.499 0.609 0.621 0.600 0.400 N 1.048 11 residues pruned to eliminate duplicates Z: 9 4.076 1.433 0.375 0.583 0.750 0.375 CB 0.900 9 residues pruned to eliminate duplicates Z: 7 2.938 1.669 0.249 0.533 0.500 0.167 N 1.114 7 residues pruned to eliminate duplicates Z: 6 3.859 1.796 0.106 0.527 0.600 0.200 O 1.410 6 residues pruned to eliminate duplicates Z: 9 8.706 1.848 0.337 0.433 0.875 0.500 O 1.525 Z: 10 11.262 1.750 0.887 0.509 0.889 0.667 O 1.268 9 residues pruned to eliminate duplicates Z: 10 13.430 1.753 0.874 0.639 0.889 0.556 N 1.346 16 residues pruned to eliminate duplicates Z: 7 6.906 1.782 0.342 0.602 0.833 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 9 8.357 1.707 0.584 0.434 0.875 0.375 N 1.338 9 residues pruned to eliminate duplicates Z: 6 9.314 2.019 0.715 0.598 0.800 0.600 CB 1.370 6 residues pruned to eliminate duplicates Z: 8 7.512 1.955 0.602 0.545 0.857 0.429 CB 1.012 8 residues pruned to eliminate duplicates Z: 9 7.216 1.762 0.482 0.659 0.625 0.500 N 1.348 9 residues pruned to eliminate duplicates Z: 11 8.984 1.828 0.142 0.735 1.000 0.600 CB 1.102 11 residues pruned to eliminate duplicates Z: 10 10.077 1.884 0.366 0.739 1.000 0.444 CB 1.053 10 residues pruned to eliminate duplicates Z: 7 3.923 1.923 0.157 0.648 0.833 0.333 CB 0.752 7 residues pruned to eliminate duplicates Z: 8 10.219 1.853 0.696 0.643 0.857 0.143 CB 1.254 8 residues pruned to eliminate duplicates Z: 11 8.255 1.939 0.181 0.668 0.900 0.500 CB 1.085 11 residues pruned to eliminate duplicates Z: 12 9.991 1.851 0.341 0.728 0.909 0.636 CB 1.087 12 residues pruned to eliminate duplicates Z: 12 12.631 1.878 0.479 0.698 0.909 0.455 CB 1.259 12 residues pruned to eliminate duplicates Z: 9 6.527 1.843 0.221 0.525 0.875 0.250 CB 1.144 9 residues pruned to eliminate duplicates Z: 10 9.176 1.883 0.316 0.720 1.000 0.556 CB 1.011 9 residues pruned to eliminate duplicates Z: 12 8.722 1.794 0.621 0.677 0.818 0.636 CB 0.939 12 residues pruned to eliminate duplicates Z: 10 5.425 1.812 0.296 0.332 0.778 0.444 CB 1.189 10 residues pruned to eliminate duplicates Z: 9 2.401 1.639 0.198 0.247 0.625 0.250 CB 0.926 Z: 6 5.250 1.665 -0.023 0.691 1.000 0.800 CB 1.213 9 residues pruned to eliminate duplicates Z: 7 4.717 1.642 0.417 0.349 0.833 0.500 CB 1.170 Z: 11 5.042 1.500 0.377 0.510 0.900 0.400 CB 0.849 Z: 7 5.349 1.546 0.546 0.499 0.833 0.500 N 1.098 18 residues pruned to eliminate duplicates Z: 6 6.742 1.619 0.550 0.641 0.800 0.600 N 1.317 6 residues pruned to eliminate duplicates Z: 7 4.346 1.759 0.306 0.492 0.833 0.833 CB 0.934 6 residues pruned to eliminate duplicates Z: 15 10.198 1.741 0.360 0.886 0.857 0.571 CB 0.969 15 residues pruned to eliminate duplicates Z: 11 5.371 1.606 0.634 0.442 0.800 0.300 CB 0.859 11 residues pruned to eliminate duplicates Z: 15 12.741 1.825 0.332 0.837 0.929 0.857 CB 1.128 15 residues pruned to eliminate duplicates Z: 12 13.738 1.898 0.440 0.831 1.000 0.818 CB 1.139 12 residues pruned to eliminate duplicates Z: 12 14.487 1.829 0.404 0.793 1.000 0.545 CB 1.316 12 residues pruned to eliminate duplicates Z: 14 11.701 1.840 0.440 0.673 0.769 0.385 N 1.357 14 residues pruned to eliminate duplicates Z: 13 10.586 1.928 0.418 0.610 0.833 0.667 CB 1.208 13 residues pruned to eliminate duplicates Z: 9 9.864 2.059 0.163 0.552 1.000 0.625 N 1.385 9 residues pruned to eliminate duplicates Z: 15 12.759 1.943 0.588 0.703 0.786 0.571 CB 1.170 15 residues pruned to eliminate duplicates Z: 13 10.849 1.985 0.422 0.591 0.833 0.667 CB 1.220 13 residues pruned to eliminate duplicates Z: 16 13.400 1.861 0.469 0.643 0.867 0.600 CB 1.278 16 residues pruned to eliminate duplicates Z: 15 14.185 1.888 0.254 0.773 0.929 0.786 CB 1.355 15 residues pruned to eliminate duplicates Z: 15 15.187 1.907 0.567 0.665 0.929 0.714 CB 1.256 15 residues pruned to eliminate duplicates Z: 25 15.739 1.944 0.186 0.564 1.000 0.667 CB 1.310 25 residues pruned to eliminate duplicates Z: 16 8.230 1.884 0.271 0.440 0.800 0.533 CB 1.180 16 residues pruned to eliminate duplicates Z: 15 11.047 1.865 0.404 0.540 0.929 0.643 CB 1.168 15 residues pruned to eliminate duplicates Z: 26 13.088 1.915 0.286 0.474 0.840 0.480 CB 1.299 26 residues pruned to eliminate duplicates Z: 25 14.458 1.936 0.369 0.560 0.917 0.708 CB 1.147 25 residues pruned to eliminate duplicates Z: 25 18.269 1.973 0.409 0.584 0.958 0.625 CB 1.292 25 residues pruned to eliminate duplicates Z: 6 6.943 1.882 0.412 0.459 1.000 0.600 CB 1.219 6 residues pruned to eliminate duplicates Z: 9 11.230 1.945 0.656 0.718 1.000 0.875 CB 1.013 9 residues pruned to eliminate duplicates Z: 15 9.187 1.889 0.213 0.515 0.929 0.500 CB 1.137 15 residues pruned to eliminate duplicates Z: 14 11.988 1.929 0.425 0.571 1.000 0.615 CB 1.130 13 residues pruned to eliminate duplicates Z: 10 8.613 1.369 0.605 0.644 1.000 0.556 CA 1.142 10 residues pruned to eliminate duplicates Z: 27 17.768 1.894 0.557 0.547 0.962 0.808 CB 1.173 27 residues pruned to eliminate duplicates Z: 26 17.324 1.922 0.371 0.667 0.920 0.720 CB 1.225 26 residues pruned to eliminate duplicates Z: 11 8.906 2.032 0.030 0.632 1.000 0.100 CB 1.189 12 residues pruned to eliminate duplicates Z: 6 7.978 1.691 0.472 0.744 1.000 0.200 CB 1.153 5 residues pruned to eliminate duplicates Z: 7 5.690 1.838 0.452 0.384 0.833 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 18 8.112 1.906 0.113 0.467 0.882 0.294 CB 1.087 18 residues pruned to eliminate duplicates Z: 13 7.561 1.992 0.025 0.596 0.833 0.333 CB 1.171 13 residues pruned to eliminate duplicates Z: 20 10.594 1.879 0.276 0.561 0.842 0.474 CB 1.135 21 residues pruned to eliminate duplicates Z: 7 3.692 1.584 0.433 0.547 1.000 0.833 CB 0.634 7 residues pruned to eliminate duplicates Z: 19 10.529 1.912 0.316 0.495 0.889 0.444 CB 1.116 19 residues pruned to eliminate duplicates Z: 6 3.952 1.782 0.746 0.450 0.800 0.800 CB 0.748 6 residues pruned to eliminate duplicates Z: 20 11.377 1.878 0.287 0.526 0.947 0.632 CB 1.111 19 residues pruned to eliminate duplicates Z: 11 12.584 1.964 0.408 0.828 1.000 0.800 CB 1.083 10 residues pruned to eliminate duplicates Z: 9 11.137 1.887 0.384 0.779 0.875 0.500 CB 1.346 9 residues pruned to eliminate duplicates Z: 8 8.438 2.065 0.309 0.711 0.857 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 10 9.927 1.985 0.426 0.692 0.889 0.556 CB 1.103 10 residues pruned to eliminate duplicates Z: 11 10.754 1.975 0.424 0.726 1.000 0.700 CB 0.987 11 residues pruned to eliminate duplicates Z: 13 11.631 1.854 0.499 0.573 1.000 0.583 CB 1.126 11 residues pruned to eliminate duplicates Z: 12 10.376 1.880 0.516 0.749 1.000 0.545 CB 0.879 13 residues pruned to eliminate duplicates Z: 10 5.329 1.544 0.753 0.738 0.556 0.333 CB 0.954 10 residues pruned to eliminate duplicates Z: 13 6.048 1.841 0.304 0.506 0.833 0.583 CB 0.868 13 residues pruned to eliminate duplicates Z: 12 9.301 1.956 0.435 0.575 0.818 0.455 CB 1.136 12 residues pruned to eliminate duplicates Z: 12 9.497 1.954 0.568 0.580 0.818 0.545 CB 1.058 12 residues pruned to eliminate duplicates Z: 10 4.263 1.578 0.402 0.398 0.778 0.778 N 0.920 10 residues pruned to eliminate duplicates Z: 9 9.233 1.750 0.540 0.464 1.000 0.625 N 1.257 10 residues pruned to eliminate duplicates Z: 7 4.272 1.787 0.425 0.246 0.667 0.000 N 1.377 7 residues pruned to eliminate duplicates Z: 21 7.291 1.854 0.125 0.254 0.800 0.250 CB 1.295 32 residues pruned to eliminate duplicates Z: 6 7.604 1.732 0.581 0.439 1.000 0.600 N 1.322 6 residues pruned to eliminate duplicates Z: 8 6.557 1.881 0.277 0.351 0.857 0.571 O 1.415 8 residues pruned to eliminate duplicates Z: 10 6.206 1.894 0.402 0.392 0.667 0.444 CB 1.310 10 residues pruned to eliminate duplicates Z: 15 9.565 1.872 0.230 0.432 0.929 0.500 CB 1.283 15 residues pruned to eliminate duplicates Z: 19 13.311 1.894 0.388 0.401 0.889 0.556 CB 1.490 22 residues pruned to eliminate duplicates Z: 7 3.916 1.704 0.342 0.341 0.667 0.500 N 1.247 7 residues pruned to eliminate duplicates Z: 21 9.937 1.898 0.295 0.361 0.800 0.300 CB 1.312 19 residues pruned to eliminate duplicates Z: 7 6.091 1.621 0.588 0.577 0.833 0.333 N 1.076 7 residues pruned to eliminate duplicates Z: 12 10.191 1.901 0.311 0.424 1.000 0.273 CB 1.334 11 residues pruned to eliminate duplicates Z: 6 2.334 1.454 0.554 0.355 1.000 0.200 CB 0.540 6 residues pruned to eliminate duplicates Z: 12 9.404 1.871 0.267 0.441 1.000 0.364 CB 1.271 12 residues pruned to eliminate duplicates Z: 20 13.518 1.965 0.312 0.460 0.895 0.579 CB 1.400 23 residues pruned to eliminate duplicates Z: 10 12.193 1.924 0.400 0.773 0.778 0.444 N 1.525 10 residues pruned to eliminate duplicates Z: 8 3.765 1.935 0.170 0.312 0.714 0.286 CB 1.084 Z: 10 8.885 2.045 0.354 0.441 0.778 0.444 CB 1.462 8 residues pruned to eliminate duplicates Z: 11 11.442 2.006 0.445 0.683 0.700 0.500 N 1.508 17 residues pruned to eliminate duplicates Z: 15 15.730 1.978 0.648 0.830 0.857 0.714 CB 1.132 16 residues pruned to eliminate duplicates Z: 11 14.851 1.978 0.877 0.831 0.900 0.700 CB 1.056 11 residues pruned to eliminate duplicates Z: 15 16.028 1.843 0.736 0.713 0.929 0.429 CB 1.189 15 residues pruned to eliminate duplicates Z: 13 11.663 1.889 0.684 0.683 0.917 0.417 CB 0.976 13 residues pruned to eliminate duplicates Z: 13 8.941 1.859 0.575 0.559 0.833 0.333 CB 0.999 13 residues pruned to eliminate duplicates Z: 11 7.626 1.729 0.600 0.609 0.700 0.300 N 1.123 11 residues pruned to eliminate duplicates Z: 9 6.384 1.775 0.324 0.644 0.750 0.250 CB 1.119 9 residues pruned to eliminate duplicates Z: 17 15.062 1.840 0.654 0.734 0.875 0.500 CB 1.146 17 residues pruned to eliminate duplicates Z: 19 14.443 1.848 0.474 0.662 0.833 0.444 CB 1.291 19 residues pruned to eliminate duplicates Z: 15 12.484 1.844 0.598 0.723 0.857 0.500 CB 1.081 15 residues pruned to eliminate duplicates Z: 18 6.992 1.688 0.379 0.424 0.706 0.412 CB 1.117 18 residues pruned to eliminate duplicates Z: 17 11.507 1.816 0.688 0.652 0.750 0.562 CB 1.087 17 residues pruned to eliminate duplicates Z: 17 15.702 1.877 0.623 0.753 0.812 0.562 CB 1.266 17 residues pruned to eliminate duplicates Z: 17 13.985 1.857 0.624 0.671 0.812 0.438 CB 1.218 17 residues pruned to eliminate duplicates Z: 14 21.413 2.102 0.465 0.644 1.000 0.538 O 1.686 13 residues pruned to eliminate duplicates Z: 13 20.720 2.046 0.579 0.718 1.000 0.833 N 1.519 13 residues pruned to eliminate duplicates Z: 13 20.801 2.143 0.472 0.669 0.917 0.583 CB 1.776 13 residues pruned to eliminate duplicates Z: 14 17.212 2.078 0.525 0.599 0.846 0.538 N 1.621 14 residues pruned to eliminate duplicates Z: 16 24.807 2.089 0.716 0.589 1.000 0.533 N 1.640 16 residues pruned to eliminate duplicates Z: 9 27.737 2.173 0.806 0.895 1.000 1.000 O 1.791 9 residues pruned to eliminate duplicates Z: 16 22.168 2.116 0.604 0.629 0.933 0.733 CB 1.601 16 residues pruned to eliminate duplicates Z: 14 21.973 2.125 0.666 0.703 0.923 0.923 CB 1.550 14 residues pruned to eliminate duplicates Z: 16 19.770 2.082 0.538 0.598 0.933 0.533 CB 1.555 16 residues pruned to eliminate duplicates Z: 15 21.722 2.093 0.722 0.667 0.857 0.714 CB 1.611 15 residues pruned to eliminate duplicates Z: 15 22.917 2.118 0.681 0.642 0.929 0.643 N 1.622 15 residues pruned to eliminate duplicates Z: 18 19.326 1.983 0.646 0.578 0.941 0.588 N 1.415 18 residues pruned to eliminate duplicates Z: 7 2.916 1.786 -0.007 0.482 0.833 0.500 CB 0.820 14 residues pruned to eliminate duplicates Z: 6 4.756 1.630 0.494 0.593 0.800 0.000 N 0.999 6 residues pruned to eliminate duplicates Z: 19 6.981 1.808 0.205 0.314 0.722 0.278 N 1.285 19 residues pruned to eliminate duplicates Z: 7 5.548 1.794 0.174 0.481 0.833 0.500 CB 1.316 7 residues pruned to eliminate duplicates Z: 20 10.077 1.979 0.367 0.380 0.684 0.316 N 1.420 20 residues pruned to eliminate duplicates Z: 20 11.437 1.992 0.353 0.369 0.789 0.368 CB 1.418 20 residues pruned to eliminate duplicates Z: 6 5.812 1.846 0.639 0.244 0.800 0.600 CB 1.443 6 residues pruned to eliminate duplicates Z: 13 12.444 2.035 0.465 0.389 0.833 0.667 N 1.626 13 residues pruned to eliminate duplicates Z: 22 11.168 1.843 0.415 0.409 0.762 0.286 CB 1.350 22 residues pruned to eliminate duplicates Z: 7 10.372 2.073 0.386 0.530 1.000 1.000 O 1.431 7 residues pruned to eliminate duplicates Z: 22 14.207 1.970 0.582 0.432 0.762 0.238 CB 1.400 22 residues pruned to eliminate duplicates Z: 16 15.575 1.925 0.503 0.543 0.867 0.467 CB 1.538 16 residues pruned to eliminate duplicates Z: 20 15.558 2.002 0.276 0.538 0.895 0.474 N 1.505 20 residues pruned to eliminate duplicates Z: 15 18.065 1.918 0.326 0.848 1.000 0.929 CB 1.408 15 residues pruned to eliminate duplicates Z: 16 20.311 1.844 0.606 0.857 0.933 0.800 CB 1.397 16 residues pruned to eliminate duplicates Z: 15 21.135 1.945 0.413 0.887 1.000 1.000 CB 1.482 15 residues pruned to eliminate duplicates Z: 14 19.122 1.989 0.343 0.879 1.000 0.846 CB 1.440 14 residues pruned to eliminate duplicates Z: 28 19.656 1.948 0.387 0.580 0.926 0.333 CB 1.399 28 residues pruned to eliminate duplicates Z: 17 15.827 1.802 0.443 0.837 0.938 0.688 CB 1.214 16 residues pruned to eliminate duplicates Z: 15 19.546 1.901 0.393 0.873 1.000 0.857 CB 1.437 15 residues pruned to eliminate duplicates Z: 20 23.248 2.024 0.538 0.705 0.895 0.737 CB 1.590 20 residues pruned to eliminate duplicates Z: 20 22.917 2.016 0.448 0.736 0.947 0.632 CB 1.538 20 residues pruned to eliminate duplicates 8 1.830 1.615 -0.047 0.344 0.714 0.143 CB 0.745 ? Z: 7 3.712 1.495 0.135 0.634 1.000 0.500 CB 0.787 6 residues pruned to eliminate duplicates Z: 16 17.015 1.825 0.424 0.865 1.000 0.933 CB 1.238 16 residues pruned to eliminate duplicates Z: 15 15.102 1.814 0.207 0.858 1.000 0.857 CB 1.357 16 residues pruned to eliminate duplicates Z: 16 17.634 1.789 0.447 0.889 1.000 0.867 CB 1.266 16 residues pruned to eliminate duplicates Z: 12 11.188 1.535 0.358 0.841 1.000 0.727 O 1.207 12 residues pruned to eliminate duplicates Z: 13 13.653 1.865 0.471 0.597 0.917 0.667 CB 1.429 13 residues pruned to eliminate duplicates Z: 10 8.709 1.794 0.314 0.621 0.778 0.667 CB 1.413 10 residues pruned to eliminate duplicates Z: 11 11.789 1.897 0.453 0.732 0.900 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 15 7.770 1.831 0.231 0.440 0.714 0.571 CB 1.372 15 residues pruned to eliminate duplicates Z: 14 12.984 1.936 0.512 0.628 0.846 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 12 11.032 1.915 0.566 0.532 0.909 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 15 10.295 1.744 0.436 0.532 0.857 0.500 CB 1.241 15 residues pruned to eliminate duplicates Z: 13 8.213 1.896 0.520 0.503 0.667 0.500 CB 1.231 13 residues pruned to eliminate duplicates Z: 14 13.859 1.852 0.729 0.606 0.846 0.692 CB 1.283 14 residues pruned to eliminate duplicates Z: 9 3.606 1.507 0.276 0.340 0.750 0.500 O 1.053 9 residues pruned to eliminate duplicates Z: 10 13.583 2.003 0.633 0.503 0.889 0.667 O 1.553 Z: 8 6.135 1.507 0.459 0.524 0.857 0.571 O 1.202 Z: 14 12.748 1.824 0.352 0.675 0.923 0.615 CB 1.321 16 residues pruned to eliminate duplicates Z: 7 3.303 1.348 0.509 0.678 0.667 0.500 O 0.844 7 residues pruned to eliminate duplicates Z: 15 10.512 1.799 0.189 0.589 0.857 0.643 O 1.407 15 residues pruned to eliminate duplicates Z: 12 13.344 1.978 0.162 0.729 0.909 0.727 N 1.567 12 residues pruned to eliminate duplicates Z: 14 12.806 1.865 0.570 0.683 0.769 0.538 N 1.332 15 residues pruned to eliminate duplicates Z: 11 13.080 1.876 0.485 0.790 0.800 0.600 CB 1.439 10 residues pruned to eliminate duplicates Z: 11 12.284 1.813 0.599 0.820 0.900 0.800 N 1.128 11 residues pruned to eliminate duplicates Z: 11 7.612 1.820 0.222 0.576 0.900 0.800 CB 1.118 11 residues pruned to eliminate duplicates Z: 9 11.851 1.987 0.468 0.652 0.875 0.875 N 1.426 9 residues pruned to eliminate duplicates Z: 9 12.631 2.045 0.458 0.678 0.875 0.625 CB 1.453 9 residues pruned to eliminate duplicates Z: 14 12.606 1.851 0.431 0.528 0.923 0.615 N 1.391 14 residues pruned to eliminate duplicates Z: 10 8.018 1.825 0.169 0.430 0.889 0.556 CB 1.515 12 residues pruned to eliminate duplicates Z: 16 18.825 1.925 0.374 0.795 1.000 0.867 CB 1.420 21 residues pruned to eliminate duplicates Z: 14 18.843 1.891 0.399 0.829 1.000 0.846 CB 1.487 14 residues pruned to eliminate duplicates Z: 16 17.519 1.676 0.559 0.818 1.000 0.867 O 1.314 15 residues pruned to eliminate duplicates Z: 13 15.029 1.918 0.309 0.829 1.000 0.750 CB 1.301 13 residues pruned to eliminate duplicates Z: 11 17.068 2.024 0.438 0.706 1.000 0.700 CB 1.538 11 residues pruned to eliminate duplicates Z: 15 15.942 1.889 0.321 0.718 1.000 0.643 CB 1.402 12 residues pruned to eliminate duplicates Z: 14 17.581 1.758 0.438 0.829 1.000 0.769 CB 1.452 14 residues pruned to eliminate duplicates Z: 24 17.729 1.914 0.462 0.637 0.826 0.609 CB 1.407 24 residues pruned to eliminate duplicates Z: 11 9.504 1.935 0.452 0.727 0.900 0.800 CB 0.968 11 residues pruned to eliminate duplicates Z: 10 17.180 2.048 0.780 0.764 0.889 0.889 CB 1.398 10 residues pruned to eliminate duplicates Z: 25 13.469 1.915 0.343 0.511 0.708 0.583 CB 1.493 25 residues pruned to eliminate duplicates Z: 22 21.680 1.895 0.526 0.684 0.952 0.667 CB 1.451 16 residues pruned to eliminate duplicates Z: 13 18.523 1.807 0.668 0.875 0.917 0.667 CB 1.408 16 residues pruned to eliminate duplicates Z: 13 9.999 1.739 0.386 0.758 0.750 0.417 CB 1.270 13 residues pruned to eliminate duplicates Z: 12 14.426 2.027 0.290 0.531 1.000 0.636 CB 1.614 21 residues pruned to eliminate duplicates Z: 6 6.117 1.670 0.456 0.425 1.000 0.400 N 1.216 6 residues pruned to eliminate duplicates Z: 12 10.665 1.965 0.208 0.472 1.000 0.455 CB 1.395 12 residues pruned to eliminate duplicates Z: 14 11.392 1.884 0.214 0.399 1.000 0.615 CB 1.537 14 residues pruned to eliminate duplicates Z: 13 11.137 1.950 0.091 0.483 1.000 0.583 N 1.537 13 residues pruned to eliminate duplicates Z: 12 11.294 2.017 0.187 0.432 0.909 0.455 CB 1.678 12 residues pruned to eliminate duplicates Z: 12 11.457 2.006 0.199 0.469 0.909 0.545 CB 1.631 12 residues pruned to eliminate duplicates Z: 15 9.109 1.827 0.333 0.469 0.786 0.500 CB 1.313 15 residues pruned to eliminate duplicates Z: 13 11.827 1.966 0.145 0.524 1.000 0.583 CB 1.482 13 residues pruned to eliminate duplicates Z: 13 11.616 1.981 0.237 0.425 0.917 0.500 CB 1.615 12 residues pruned to eliminate duplicates Z: 6 11.582 1.977 0.561 0.718 1.000 0.600 CB 1.377 6 residues pruned to eliminate duplicates Z: 13 11.854 1.846 0.218 0.816 1.000 0.667 CB 1.156 13 residues pruned to eliminate duplicates Z: 9 7.282 1.832 0.283 0.670 0.875 0.500 CB 1.070 9 residues pruned to eliminate duplicates Z: 11 7.936 1.799 0.290 0.583 0.800 0.600 CB 1.247 11 residues pruned to eliminate duplicates Z: 10 6.780 1.886 0.231 0.661 0.778 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 11 10.060 1.844 0.358 0.766 0.900 0.600 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 5.034 1.678 0.231 0.556 0.875 0.375 CB 0.933 9 residues pruned to eliminate duplicates Z: 10 3.679 1.719 0.305 0.493 0.667 0.333 CB 0.826 10 residues pruned to eliminate duplicates Z: 7 6.985 1.702 0.391 0.786 1.000 0.500 CB 0.937 6 residues pruned to eliminate duplicates Z: 14 13.239 1.837 0.348 0.824 1.000 0.615 CB 1.120 14 residues pruned to eliminate duplicates Z: 6 2.089 1.587 0.321 0.492 0.400 0.000 CB 1.123 5 residues pruned to eliminate duplicates Z: 16 10.261 1.739 0.334 0.721 0.933 0.600 CB 1.002 16 residues pruned to eliminate duplicates Z: 7 2.757 1.579 0.027 0.309 0.833 0.000 N 1.029 5 residues pruned to eliminate duplicates Z: 12 11.331 2.026 0.272 0.518 0.909 0.455 CB 1.433 12 residues pruned to eliminate duplicates Z: 10 13.584 2.125 0.167 0.783 1.000 0.889 CB 1.423 10 residues pruned to eliminate duplicates Z: 14 11.894 1.868 0.439 0.485 0.923 0.615 CB 1.349 14 residues pruned to eliminate duplicates Z: 13 16.223 1.934 0.682 0.492 1.000 0.417 CB 1.451 11 residues pruned to eliminate duplicates Z: 17 17.801 1.772 0.623 0.740 0.875 0.562 N 1.426 11 residues pruned to eliminate duplicates Z: 10 17.787 2.088 0.345 0.765 1.000 0.667 CB 1.669 10 residues pruned to eliminate duplicates Z: 12 17.644 2.005 0.510 0.590 1.000 0.636 CB 1.611 12 residues pruned to eliminate duplicates Z: 17 14.317 1.830 0.763 0.448 0.875 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 12 11.934 1.829 0.417 0.757 0.818 0.636 O 1.349 12 residues pruned to eliminate duplicates Z: 17 16.233 1.864 0.303 0.642 1.000 0.812 CB 1.464 17 residues pruned to eliminate duplicates Z: 15 16.542 1.852 0.345 0.820 0.929 0.714 CB 1.448 15 residues pruned to eliminate duplicates Z: 16 16.785 1.920 0.277 0.694 1.000 0.933 CB 1.480 16 residues pruned to eliminate duplicates 6 1.798 1.426 -0.045 0.544 0.800 0.400 CB 0.707 ? Z: 11 7.380 1.873 0.463 0.362 0.800 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 11 6.054 1.695 0.452 0.640 0.800 0.700 CB 0.853 6 residues pruned to eliminate duplicates Z: 7 2.124 2.003 -0.376 0.584 0.667 0.667 CB 0.961 7 residues pruned to eliminate duplicates Z: 8 4.709 1.851 0.074 0.505 0.857 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 14 13.053 1.910 0.245 0.700 1.000 0.308 CB 1.269 17 residues pruned to eliminate duplicates Z: 11 15.877 1.988 0.519 0.744 0.900 0.800 CB 1.485 13 residues pruned to eliminate duplicates Z: 12 11.645 1.917 0.492 0.748 0.909 0.545 CB 1.082 12 residues pruned to eliminate duplicates Z: 12 14.075 1.987 0.206 0.734 1.000 0.636 CB 1.435 12 residues pruned to eliminate duplicates Z: 9 10.080 1.993 0.286 0.761 0.875 0.500 N 1.261 9 residues pruned to eliminate duplicates Z: 12 10.959 1.972 0.260 0.732 0.909 0.455 CB 1.187 12 residues pruned to eliminate duplicates Z: 19 12.164 1.864 0.255 0.526 0.889 0.278 CB 1.344 12 residues pruned to eliminate duplicates Z: 11 12.540 1.932 0.387 0.823 0.900 0.600 CB 1.244 11 residues pruned to eliminate duplicates Z: 21 15.370 1.861 0.435 0.620 0.950 0.400 CB 1.210 20 residues pruned to eliminate duplicates Z: 13 13.263 1.814 0.414 0.749 0.917 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 14 6.469 1.863 0.119 0.313 0.769 0.308 CB 1.376 14 residues pruned to eliminate duplicates Z: 12 9.010 1.891 0.618 0.235 0.818 0.364 N 1.477 12 residues pruned to eliminate duplicates Z: 20 8.493 1.758 0.537 0.289 0.632 0.263 N 1.446 20 residues pruned to eliminate duplicates Z: 8 5.245 1.415 0.903 0.427 0.714 0.286 CB 1.112 8 residues pruned to eliminate duplicates Z: 9 3.655 1.634 0.325 0.354 0.625 0.375 CB 1.118 9 residues pruned to eliminate duplicates Z: 7 7.290 1.971 0.125 0.621 0.833 0.833 CB 1.436 8 residues pruned to eliminate duplicates Z: 12 18.643 1.900 0.548 0.758 1.000 0.636 CB 1.519 12 residues pruned to eliminate duplicates Z: 8 6.990 1.838 0.204 0.600 0.857 0.429 N 1.267 8 residues pruned to eliminate duplicates Z: 10 16.517 2.006 0.378 0.845 1.000 1.000 CB 1.481 10 residues pruned to eliminate duplicates Z: 9 18.818 2.065 0.482 0.827 1.000 0.750 N 1.637 9 residues pruned to eliminate duplicates Z: 19 13.718 1.790 0.433 0.607 0.833 0.611 CB 1.366 19 residues pruned to eliminate duplicates Z: 11 20.462 1.993 0.573 0.814 1.000 0.900 CB 1.570 13 residues pruned to eliminate duplicates Z: 10 17.771 2.009 0.353 0.863 1.000 0.889 CB 1.598 10 residues pruned to eliminate duplicates Z: 9 16.349 2.094 0.175 0.900 1.000 1.000 CB 1.678 9 residues pruned to eliminate duplicates Z: 13 14.150 2.052 0.245 0.714 0.917 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 8 6.734 1.780 0.697 0.449 0.571 0.286 N 1.553 7 residues pruned to eliminate duplicates Z: 6 5.453 1.892 0.818 0.790 0.400 0.200 O 1.374 6 residues pruned to eliminate duplicates Z: 8 7.286 1.725 0.534 0.614 0.714 0.286 N 1.307 8 residues pruned to eliminate duplicates Z: 7 8.343 1.630 1.124 0.621 0.833 0.500 N 1.053 9 residues pruned to eliminate duplicates Z: 12 17.673 1.732 0.946 0.777 0.909 0.455 O 1.362 12 residues pruned to eliminate duplicates Z: 11 16.203 1.720 0.526 0.823 1.000 0.700 O 1.474 11 residues pruned to eliminate duplicates Z: 13 13.952 1.714 0.685 0.692 0.833 0.583 CB 1.404 12 residues pruned to eliminate duplicates Z: 12 16.401 1.753 0.890 0.772 0.909 0.636 CB 1.291 13 residues pruned to eliminate duplicates Z: 8 8.383 1.581 0.923 0.637 0.857 0.571 N 1.069 8 residues pruned to eliminate duplicates Z: 7 6.208 1.796 0.253 0.507 1.000 0.500 CB 1.118 Z: 7 5.578 1.706 0.367 0.451 0.833 0.667 CB 1.233 7 residues pruned to eliminate duplicates Z: 9 4.982 1.711 0.534 0.257 0.625 0.375 CB 1.419 6 residues pruned to eliminate duplicates Z: 6 10.489 1.654 0.581 0.732 1.000 0.600 CB 1.456 5 residues pruned to eliminate duplicates Z: 7 9.238 1.476 0.600 0.838 1.000 0.667 N 1.193 7 residues pruned to eliminate duplicates Z: 8 4.047 1.698 0.187 0.342 0.857 0.143 N 1.051 8 residues pruned to eliminate duplicates Z: 8 2.572 1.667 0.379 0.179 0.571 0.286 N 1.090 8 residues pruned to eliminate duplicates Z: 13 12.295 1.901 0.246 0.538 1.000 0.333 CB 1.445 13 residues pruned to eliminate duplicates Z: 12 9.935 1.824 0.527 0.694 0.818 0.273 CB 1.101 12 residues pruned to eliminate duplicates Z: 11 13.070 1.941 0.323 0.562 1.000 0.400 CB 1.516 11 residues pruned to eliminate duplicates Z: 14 10.015 1.781 0.253 0.468 0.923 0.538 N 1.394 14 residues pruned to eliminate duplicates Z: 13 12.847 1.808 0.496 0.620 0.917 0.500 CB 1.336 13 residues pruned to eliminate duplicates Z: 12 15.945 1.937 0.595 0.738 0.909 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 16 19.358 1.793 0.797 0.610 1.000 0.533 CB 1.398 16 residues pruned to eliminate duplicates Z: 14 16.660 1.889 0.643 0.792 0.846 0.385 CB 1.362 14 residues pruned to eliminate duplicates Z: 15 17.495 1.894 0.652 0.741 0.929 0.714 CB 1.297 15 residues pruned to eliminate duplicates Z: 14 16.171 1.791 0.661 0.806 0.923 0.385 CB 1.251 14 residues pruned to eliminate duplicates Z: 14 12.027 1.890 0.658 0.689 0.769 0.385 CB 1.164 14 residues pruned to eliminate duplicates Z: 6 2.669 1.615 0.296 0.237 0.800 0.000 CB 0.967 Z: 8 4.320 1.340 0.669 0.599 1.000 0.714 CB 0.665 6 residues pruned to eliminate duplicates 6 1.605 1.359 0.698 0.542 0.600 0.400 CB 0.498 ? Z: 10 9.213 1.939 0.547 0.621 0.667 0.333 CB 1.371 11 residues pruned to eliminate duplicates Z: 10 13.324 1.968 0.759 0.770 0.889 0.556 CB 1.136 20 residues pruned to eliminate duplicates Z: 8 9.754 1.901 0.494 0.765 1.000 0.286 CB 1.026 11 residues pruned to eliminate duplicates Z: 9 12.440 1.939 0.513 0.876 1.000 0.875 CB 1.090 9 residues pruned to eliminate duplicates Z: 8 12.033 1.970 0.626 0.777 0.857 0.714 CB 1.297 8 residues pruned to eliminate duplicates Z: 11 9.576 1.946 0.380 0.635 0.900 0.400 CB 1.104 11 residues pruned to eliminate duplicates Z: 6 10.590 1.845 0.594 0.757 1.000 0.200 N 1.281 Z: 12 12.447 1.774 0.526 0.759 0.909 0.636 CB 1.211 16 residues pruned to eliminate duplicates Z: 10 12.867 1.924 0.710 0.819 0.889 0.333 CB 1.112 10 residues pruned to eliminate duplicates Z: 10 11.513 1.917 0.804 0.695 0.778 0.556 CB 1.195 10 residues pruned to eliminate duplicates 493 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 12 E: 11 F: 9 G: 15 H: 6 I: 16 J: 9 K: 9 L: 11 M: 13 N: 11 O: 30 P: 21 Q: 14 R: 20 S: 26 T: 16 U: 28 V: 15 W: 15 X: 23 Y: 14 Z: 17 Z: 19 Z: 22 Z: 11 Z: 12 Z: 11 Z: 15 Z: 8 Z: 11 CC for partial structure against native data = 17.92 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.487, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4249 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 928 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.215 2.064 0.558 0.904 1.000 1.000 CB 1.344 B: 11 15.493 1.840 0.632 0.731 0.900 0.700 O 1.472 12 residues pruned to eliminate duplicates C: 8 8.749 2.068 0.337 0.573 0.857 0.571 CB 1.301 D: 11 15.152 1.915 0.283 0.845 1.000 0.800 CB 1.450 E: 6 7.633 1.822 0.236 0.607 0.800 0.600 CB 1.712 F: 15 13.508 1.692 0.341 0.801 0.929 0.714 CB 1.317 G: 29 19.799 1.929 0.440 0.648 0.964 0.679 CB 1.216 H: 13 18.024 1.919 0.556 0.896 1.000 0.667 CB 1.247 13 residues pruned to eliminate duplicates I: 19 11.994 1.958 0.392 0.537 0.889 0.389 CB 1.125 J: 10 15.717 1.928 0.306 0.813 1.000 0.778 O 1.584 9 residues pruned to eliminate duplicates K: 16 14.379 1.888 0.552 0.837 0.933 0.800 CB 1.015 L: 16 13.950 1.814 0.283 0.775 0.867 0.667 CB 1.401 M: 20 9.976 1.932 0.328 0.481 0.895 0.421 CB 1.016 20 residues pruned to eliminate duplicates N: 9 12.674 1.923 0.614 0.725 0.875 0.750 CB 1.346 O: 16 15.027 1.795 0.338 0.829 1.000 0.667 CB 1.216 16 residues pruned to eliminate duplicates P: 14 16.115 1.911 0.551 0.865 1.000 0.538 CB 1.105 15 residues pruned to eliminate duplicates Q: 12 15.339 1.760 0.514 0.758 1.000 0.818 O 1.380 9 residues pruned to eliminate duplicates R: 12 7.735 2.085 0.013 0.437 0.909 0.636 CB 1.297 S: 9 9.059 1.933 0.217 0.862 1.000 0.875 CB 0.999 T: 7 12.023 1.960 0.329 0.843 1.000 1.000 N 1.403 U: 12 17.219 1.848 0.420 0.881 1.000 0.909 CB 1.432 8 residues pruned to eliminate duplicates V: 13 19.676 2.123 0.306 0.743 1.000 0.750 CB 1.648 14 residues pruned to eliminate duplicates W: 10 10.136 1.742 0.766 0.682 0.889 0.556 CB 1.046 X: 11 6.409 1.850 0.193 0.302 0.900 0.500 CB 1.272 Y: 8 9.105 1.854 0.387 0.584 1.000 0.714 CB 1.234 10 residues pruned to eliminate duplicates Z: 17 17.927 1.995 0.609 0.573 0.875 0.625 CB 1.487 Z: 14 11.839 2.027 0.139 0.501 1.000 0.615 CB 1.421 12 residues pruned to eliminate duplicates Z: 7 8.089 1.988 0.156 0.785 1.000 0.833 CB 1.118 7 residues pruned to eliminate duplicates Z: 12 10.965 1.980 0.229 0.442 0.909 0.727 CB 1.586 13 residues pruned to eliminate duplicates Z: 10 9.777 1.896 0.225 0.831 0.889 0.667 CB 1.186 Z: 9 5.431 1.863 -0.006 0.559 0.750 0.500 N 1.306 Z: 15 8.068 1.869 0.169 0.371 0.929 0.357 CB 1.220 15 residues pruned to eliminate duplicates Z: 14 16.675 1.657 0.663 0.738 1.000 0.615 CB 1.355 14 residues pruned to eliminate duplicates Z: 11 19.671 1.957 0.432 0.911 1.000 1.000 CB 1.573 10 residues pruned to eliminate duplicates Z: 11 12.014 1.945 0.416 0.716 0.900 0.700 CB 1.260 Z: 6 3.349 1.855 -0.226 0.780 1.000 0.800 CB 0.815 7 residues pruned to eliminate duplicates Z: 12 11.896 1.979 -0.093 0.859 1.000 0.818 O 1.470 10 residues pruned to eliminate duplicates Z: 12 5.635 1.820 0.337 0.265 0.636 0.364 CB 1.433 Z: 10 10.420 1.939 0.704 0.669 0.778 0.556 CB 1.156 10 residues pruned to eliminate duplicates Z: 11 7.383 1.910 0.264 0.443 0.800 0.500 CB 1.281 Z: 12 5.407 1.705 0.120 0.488 0.636 0.364 O 1.358 Z: 6 2.647 1.605 0.252 0.318 0.600 0.400 CB 1.200 Z: 9 13.316 1.981 0.432 0.770 0.875 0.625 N 1.494 9 residues pruned to eliminate duplicates Z: 6 8.210 1.767 0.752 0.691 1.000 0.800 CB 0.996 Z: 13 15.274 1.938 0.660 0.618 0.833 0.583 N 1.471 13 residues pruned to eliminate duplicates Z: 9 12.863 1.847 0.693 0.738 0.875 0.500 N 1.342 9 residues pruned to eliminate duplicates Z: 8 10.170 1.991 0.380 0.843 0.857 0.714 CB 1.215 Z: 8 6.504 1.581 0.372 0.570 0.714 0.571 O 1.483 8 residues pruned to eliminate duplicates Z: 24 17.246 2.011 0.201 0.612 1.000 0.826 CB 1.339 24 residues pruned to eliminate duplicates Z: 7 8.294 1.736 0.510 0.788 0.833 0.833 CB 1.203 Z: 7 3.955 1.802 0.020 0.518 0.833 0.333 CB 1.035 7 residues pruned to eliminate duplicates Z: 7 4.800 1.729 0.142 0.701 0.833 0.833 CB 0.992 8 residues pruned to eliminate duplicates Z: 6 13.368 1.717 1.047 0.763 1.000 1.000 CB 1.347 Z: 7 6.965 2.000 0.468 0.280 0.833 0.333 CB 1.490 Z: 8 2.640 1.737 0.252 0.216 0.571 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 12 8.701 2.000 0.046 0.511 0.909 0.636 CB 1.364 12 residues pruned to eliminate duplicates Z: 10 11.779 1.702 0.611 0.729 1.000 0.556 O 1.165 Z: 7 11.355 1.879 0.522 0.820 1.000 1.000 CB 1.228 7 residues pruned to eliminate duplicates Z: 8 5.972 1.692 0.366 0.430 0.714 0.429 CB 1.470 Z: 14 8.960 1.622 0.380 0.480 1.000 0.538 N 1.133 Z: 26 15.491 1.951 0.542 0.511 0.880 0.560 CB 1.158 26 residues pruned to eliminate duplicates Z: 10 3.291 1.923 -0.108 0.257 0.667 0.222 CB 1.267 Z: 15 9.557 1.817 0.141 0.556 0.929 0.571 CB 1.256 12 residues pruned to eliminate duplicates Z: 7 4.603 1.644 0.449 0.462 0.667 0.500 CB 1.230 Z: 16 12.815 1.860 0.311 0.819 0.933 0.600 CB 1.102 16 residues pruned to eliminate duplicates Z: 13 4.849 1.677 0.447 0.336 0.667 0.417 CB 1.034 Z: 8 4.225 1.597 0.388 0.211 0.714 0.286 N 1.417 Z: 14 8.287 1.792 0.397 0.643 0.692 0.385 CB 1.160 15 residues pruned to eliminate duplicates Z: 12 8.539 1.702 0.215 0.687 1.000 0.455 CB 1.049 12 residues pruned to eliminate duplicates Z: 9 5.614 1.670 0.341 0.341 0.750 0.500 CB 1.405 Z: 12 9.906 1.906 0.157 0.684 0.909 0.636 O 1.258 11 residues pruned to eliminate duplicates Z: 9 4.274 1.587 0.402 0.326 0.750 0.375 CB 1.097 Z: 14 12.676 1.673 0.557 0.780 1.000 0.615 CB 1.054 Z: 15 17.579 1.884 0.434 0.831 1.000 0.714 CB 1.307 15 residues pruned to eliminate duplicates Z: 11 19.798 1.999 0.475 0.796 1.000 0.800 N 1.639 11 residues pruned to eliminate duplicates Z: 11 17.808 2.043 0.179 0.909 1.000 1.000 CB 1.660 11 residues pruned to eliminate duplicates Z: 16 12.290 1.820 0.014 0.830 1.000 0.667 CB 1.293 13 residues pruned to eliminate duplicates Z: 11 7.493 1.816 0.124 0.628 1.000 0.500 CB 1.029 Z: 16 8.929 1.838 0.360 0.452 0.800 0.600 CB 1.211 11 residues pruned to eliminate duplicates Z: 11 7.506 1.681 0.199 0.639 0.900 0.500 O 1.149 Z: 8 8.038 1.891 0.506 0.793 1.000 0.714 CB 0.825 8 residues pruned to eliminate duplicates Z: 14 18.442 1.993 0.538 0.744 0.923 0.538 CB 1.453 11 residues pruned to eliminate duplicates Z: 7 12.289 2.039 0.848 0.858 1.000 0.833 CB 0.981 Z: 13 5.255 1.750 0.176 0.487 0.917 0.667 CB 0.815 Z: 12 10.984 1.815 0.618 0.889 0.909 0.727 CB 0.893 12 residues pruned to eliminate duplicates Z: 8 7.024 1.856 0.356 0.572 0.714 0.429 N 1.377 9 residues pruned to eliminate duplicates Z: 12 15.792 2.006 0.140 0.883 0.909 0.727 CB 1.656 15 residues pruned to eliminate duplicates Z: 8 3.336 1.453 0.479 0.331 0.714 0.143 O 0.988 Z: 10 7.366 1.691 0.125 0.789 1.000 0.778 CB 1.001 10 residues pruned to eliminate duplicates Z: 9 3.895 1.532 0.400 0.601 0.750 0.500 CB 0.778 9 residues pruned to eliminate duplicates Z: 12 8.982 1.962 0.169 0.407 0.909 0.636 CB 1.432 17 residues pruned to eliminate duplicates Z: 8 10.408 1.940 0.467 0.792 0.857 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 18 8.768 1.760 0.376 0.507 0.882 0.706 CB 0.988 16 residues pruned to eliminate duplicates Z: 6 3.772 1.665 0.297 0.611 0.800 0.600 CB 0.879 Z: 9 8.882 1.979 -0.006 0.910 1.000 1.000 CB 1.132 8 residues pruned to eliminate duplicates Z: 8 7.565 1.825 -0.044 0.845 0.857 0.714 CB 1.422 8 residues pruned to eliminate duplicates Z: 16 11.984 1.938 0.501 0.568 0.800 0.533 CB 1.245 16 residues pruned to eliminate duplicates Z: 17 13.761 1.757 0.397 0.844 0.938 0.812 CB 1.112 17 residues pruned to eliminate duplicates Z: 8 4.978 1.451 0.035 0.608 1.000 0.571 CB 1.132 Z: 16 12.021 1.797 0.341 0.850 0.733 0.667 CB 1.301 9 residues pruned to eliminate duplicates Z: 16 13.403 1.784 0.229 0.856 1.000 0.667 CB 1.164 16 residues pruned to eliminate duplicates Z: 10 5.447 1.748 0.377 0.321 0.778 0.444 CB 1.181 Z: 8 6.366 1.691 0.113 0.761 1.000 0.714 CB 1.014 Z: 15 16.215 1.968 0.277 0.861 0.929 0.857 CB 1.364 16 residues pruned to eliminate duplicates Z: 10 10.097 1.989 0.305 0.851 0.889 0.778 CB 1.080 Z: 17 19.179 1.759 0.443 0.840 0.938 0.625 CB 1.504 13 residues pruned to eliminate duplicates Z: 11 15.539 1.997 0.294 0.864 1.000 0.600 CB 1.395 11 residues pruned to eliminate duplicates Z: 10 3.191 1.715 0.329 0.639 0.667 0.333 CB 0.615 9 residues pruned to eliminate duplicates Z: 7 7.827 1.498 0.491 0.704 1.000 0.833 O 1.188 7 residues pruned to eliminate duplicates Z: 11 11.972 1.926 0.176 0.887 1.000 0.900 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 7.671 1.928 0.480 0.732 0.667 0.444 CB 1.091 Z: 12 12.571 1.865 0.214 0.726 0.909 0.545 N 1.503 12 residues pruned to eliminate duplicates Z: 6 3.388 1.735 0.729 0.264 0.600 0.600 CB 1.102 Z: 8 12.085 1.745 0.534 0.876 0.857 0.714 N 1.447 8 residues pruned to eliminate duplicates Z: 12 17.101 1.962 0.465 0.894 1.000 0.909 CB 1.286 12 residues pruned to eliminate duplicates Z: 12 11.042 1.825 0.370 0.843 0.909 0.818 CB 1.091 12 residues pruned to eliminate duplicates Z: 11 11.513 2.084 0.397 0.609 0.900 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 15 15.756 1.889 0.494 0.783 0.857 0.643 CB 1.357 15 residues pruned to eliminate duplicates Z: 15 14.815 1.870 0.363 0.749 0.929 0.714 CB 1.339 15 residues pruned to eliminate duplicates Z: 10 9.206 1.666 0.388 0.770 1.000 0.556 CB 1.044 10 residues pruned to eliminate duplicates Z: 15 6.538 1.694 0.422 0.433 0.714 0.500 N 1.089 6 residues pruned to eliminate duplicates Z: 17 15.420 1.859 0.332 0.630 1.000 0.750 CB 1.378 14 residues pruned to eliminate duplicates Z: 6 2.582 1.827 0.482 0.534 0.800 0.600 CB 0.515 Z: 8 7.700 1.888 0.242 0.423 0.857 0.429 CB 1.569 8 residues pruned to eliminate duplicates Z: 7 7.460 2.070 -0.071 0.873 0.833 0.833 CB 1.384 Z: 6 3.238 1.288 0.272 0.466 0.800 0.400 O 1.143 Z: 10 11.901 2.095 0.374 0.668 1.000 0.667 CB 1.180 10 residues pruned to eliminate duplicates Z: 14 10.977 1.780 0.335 0.785 0.846 0.615 CB 1.178 14 residues pruned to eliminate duplicates Z: 9 4.335 2.005 0.082 0.374 0.875 0.750 CB 0.924 Z: 6 4.067 1.642 0.203 0.526 0.800 0.600 O 1.121 Z: 8 6.323 1.850 0.628 0.389 0.571 0.571 CB 1.561 Z: 15 10.080 1.624 0.403 0.557 0.857 0.500 CB 1.304 13 residues pruned to eliminate duplicates Z: 8 2.978 1.835 0.131 0.776 0.857 0.571 CB 0.496 5 residues pruned to eliminate duplicates Z: 11 6.035 1.780 0.311 0.356 0.800 0.300 CB 1.194 9 residues pruned to eliminate duplicates Z: 13 12.250 2.059 0.096 0.573 1.000 0.667 CB 1.460 13 residues pruned to eliminate duplicates Z: 7 3.828 1.423 0.098 0.491 1.000 0.500 CB 1.010 Z: 11 7.638 1.912 0.266 0.520 0.800 0.600 CB 1.223 11 residues pruned to eliminate duplicates Z: 11 11.617 1.955 0.326 0.783 1.000 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 6 8.472 1.834 0.639 0.589 0.800 0.400 N 1.446 6 residues pruned to eliminate duplicates Z: 11 7.532 1.503 0.534 0.825 0.900 0.600 CB 0.866 9 residues pruned to eliminate duplicates Z: 7 3.548 1.548 0.832 0.244 0.667 0.333 CB 1.029 Z: 25 12.919 1.807 0.217 0.590 0.958 0.667 CB 1.148 25 residues pruned to eliminate duplicates Z: 6 4.077 1.854 0.279 0.836 0.800 0.800 CB 0.720 6 residues pruned to eliminate duplicates Z: 8 8.628 2.041 -0.002 0.834 1.000 1.000 CB 1.200 9 residues pruned to eliminate duplicates Z: 14 6.653 1.802 0.147 0.761 0.846 0.462 CB 0.837 8 residues pruned to eliminate duplicates Z: 18 11.182 1.800 0.470 0.462 0.941 0.588 CB 1.131 18 residues pruned to eliminate duplicates Z: 12 13.159 1.951 0.529 0.760 0.909 0.455 CB 1.161 10 residues pruned to eliminate duplicates Z: 9 10.556 1.845 0.253 0.731 1.000 1.000 CB 1.311 9 residues pruned to eliminate duplicates Z: 8 2.790 1.712 0.465 0.859 1.000 0.857 CB 0.309 Z: 10 5.397 1.729 0.623 0.473 0.667 0.333 CB 0.988 18 residues pruned to eliminate duplicates Z: 12 12.135 1.713 0.555 0.759 0.909 0.636 CB 1.200 11 residues pruned to eliminate duplicates Z: 25 21.339 2.002 0.586 0.576 1.000 0.792 CB 1.275 23 residues pruned to eliminate duplicates Z: 6 4.173 1.725 0.688 0.274 0.800 0.600 CB 1.035 6 residues pruned to eliminate duplicates Z: 16 14.356 1.790 0.310 0.810 0.933 0.733 CB 1.293 16 residues pruned to eliminate duplicates Z: 12 7.833 1.737 0.298 0.805 1.000 0.636 CB 0.802 Z: 9 17.525 1.730 0.803 0.897 1.000 1.000 CB 1.422 10 residues pruned to eliminate duplicates Z: 12 13.940 1.692 0.734 0.860 0.909 0.909 CB 1.159 9 residues pruned to eliminate duplicates Z: 8 6.811 1.587 0.857 0.535 0.714 0.429 N 1.182 8 residues pruned to eliminate duplicates Z: 8 6.649 1.847 0.257 0.829 0.857 0.714 CB 0.950 Z: 21 10.805 1.933 0.300 0.603 1.000 0.550 CB 0.872 16 residues pruned to eliminate duplicates Z: 13 5.212 1.617 0.208 0.361 0.750 0.583 CB 1.193 13 residues pruned to eliminate duplicates Z: 17 12.085 2.022 0.103 0.567 0.938 0.312 CB 1.355 18 residues pruned to eliminate duplicates Z: 6 2.952 1.429 0.633 0.343 0.600 0.600 O 1.118 Z: 15 13.954 1.737 0.518 0.824 1.000 0.500 CB 1.068 14 residues pruned to eliminate duplicates Z: 13 8.725 1.825 0.623 0.880 0.917 0.833 CB 0.672 Z: 13 9.448 1.792 0.464 0.728 0.833 0.583 CB 1.016 13 residues pruned to eliminate duplicates Z: 7 4.389 1.650 0.453 0.445 0.667 0.667 CB 1.187 Z: 7 14.324 2.110 0.315 0.861 1.000 0.833 CB 1.548 8 residues pruned to eliminate duplicates Z: 13 11.402 1.926 0.443 0.683 0.750 0.583 CB 1.334 13 residues pruned to eliminate duplicates Z: 8 4.157 1.579 0.750 0.284 0.571 0.286 N 1.270 Z: 9 10.179 1.893 0.159 0.713 0.875 0.625 CB 1.546 9 residues pruned to eliminate duplicates Z: 9 4.400 1.522 0.861 0.236 0.750 0.250 N 0.995 7 1.525 1.572 -0.063 0.371 0.667 0.667 CB 0.728 ? Z: 12 6.643 1.438 0.224 0.794 0.909 0.545 N 0.968 Z: 11 11.700 1.975 0.446 0.803 0.900 0.600 CB 1.105 11 residues pruned to eliminate duplicates Z: 6 5.590 1.689 0.366 0.391 0.800 0.400 O 1.520 6 residues pruned to eliminate duplicates Z: 6 4.177 1.819 0.000 0.403 1.000 0.200 CB 1.137 Z: 6 8.146 2.027 0.108 0.583 1.000 0.600 O 1.498 6 residues pruned to eliminate duplicates Z: 14 7.433 1.825 0.196 0.799 0.846 0.769 CB 0.859 14 residues pruned to eliminate duplicates Z: 10 4.578 1.670 0.214 0.548 0.778 0.556 CB 0.923 Z: 10 4.446 1.823 0.115 0.536 0.778 0.444 N 0.905 8 residues pruned to eliminate duplicates Z: 9 5.293 1.627 0.036 0.553 0.750 0.500 O 1.407 Z: 10 15.828 2.018 0.449 0.788 0.889 0.778 CB 1.576 10 residues pruned to eliminate duplicates Z: 7 4.351 1.704 0.394 0.363 1.000 0.667 CB 0.867 Z: 6 4.258 1.254 0.494 0.677 0.800 0.600 CB 1.080 Z: 10 6.405 1.917 0.184 0.342 0.889 0.333 N 1.257 10 residues pruned to eliminate duplicates Z: 10 7.114 1.487 0.968 0.777 0.667 0.667 CB 0.952 8 residues pruned to eliminate duplicates Z: 12 4.525 1.874 0.306 0.406 0.727 0.455 CB 0.846 Z: 13 16.417 2.064 0.177 0.821 1.000 0.750 CB 1.477 13 residues pruned to eliminate duplicates Z: 13 3.359 1.843 -0.095 0.330 0.833 0.250 CB 0.840 Z: 6 3.062 1.512 0.011 0.593 0.800 0.600 CB 1.025 6 residues pruned to eliminate duplicates Z: 19 8.272 1.772 0.172 0.346 0.833 0.389 CB 1.333 10 residues pruned to eliminate duplicates Z: 13 9.209 1.772 0.421 0.404 1.000 0.500 CB 1.169 Z: 18 10.718 1.854 0.446 0.392 0.765 0.353 N 1.421 15 residues pruned to eliminate duplicates Z: 6 5.847 1.423 0.427 0.709 1.000 0.400 N 1.065 Z: 9 5.435 1.724 0.715 0.760 0.625 0.500 CB 0.825 9 residues pruned to eliminate duplicates Z: 7 4.332 1.654 0.396 0.399 0.833 0.333 CB 1.023 7 residues pruned to eliminate duplicates Z: 9 3.427 1.824 0.300 0.464 0.625 0.375 CB 0.848 Z: 23 14.762 1.967 0.344 0.526 0.818 0.545 CB 1.418 23 residues pruned to eliminate duplicates Z: 6 2.232 1.327 0.532 0.351 0.600 0.400 N 0.962 Z: 10 16.219 2.014 0.219 0.869 1.000 1.000 O 1.608 10 residues pruned to eliminate duplicates Z: 6 3.503 1.517 0.221 0.605 1.000 1.000 CB 0.766 Z: 12 10.853 1.776 0.502 0.528 0.909 0.455 CB 1.312 Z: 8 6.206 1.668 0.377 0.476 0.714 0.429 CB 1.465 12 residues pruned to eliminate duplicates Z: 12 14.390 2.061 0.160 0.712 1.000 0.727 CB 1.498 12 residues pruned to eliminate duplicates Z: 9 3.747 1.453 0.597 0.303 0.750 0.375 CB 0.947 Z: 7 2.827 1.766 0.136 0.466 0.667 0.667 CB 0.893 Z: 11 16.968 2.037 0.317 0.842 1.000 0.900 CB 1.490 11 residues pruned to eliminate duplicates Z: 8 6.034 1.748 0.522 0.414 0.857 0.857 CB 1.095 8 residues pruned to eliminate duplicates Z: 8 4.251 1.578 0.506 0.240 0.714 0.571 O 1.278 Z: 14 11.723 1.933 0.339 0.585 0.769 0.615 N 1.506 14 residues pruned to eliminate duplicates Z: 10 12.020 2.008 0.056 0.856 1.000 0.889 CB 1.394 10 residues pruned to eliminate duplicates Z: 8 2.660 1.476 0.483 0.244 0.571 0.429 O 1.081 8 residues pruned to eliminate duplicates Z: 6 2.935 1.587 0.092 0.309 1.000 0.400 CB 0.936 Z: 21 13.226 1.921 0.452 0.457 0.800 0.350 N 1.386 21 residues pruned to eliminate duplicates Z: 7 5.683 1.606 0.219 0.706 1.000 0.833 CB 0.982 Z: 11 5.869 1.879 0.365 0.736 0.800 0.300 CB 0.732 Z: 9 5.443 1.826 0.664 0.301 0.750 0.625 N 1.054 9 residues pruned to eliminate duplicates Z: 13 16.167 1.841 0.401 0.787 0.917 0.333 O 1.533 13 residues pruned to eliminate duplicates Z: 6 6.091 1.893 0.091 0.766 0.800 0.600 CB 1.302 6 residues pruned to eliminate duplicates Z: 26 18.076 1.971 0.430 0.563 0.960 0.560 CB 1.257 26 residues pruned to eliminate duplicates Z: 9 11.154 1.907 0.365 0.745 1.000 0.750 CB 1.217 Z: 11 8.134 1.740 0.418 0.765 0.800 0.500 CB 1.030 12 residues pruned to eliminate duplicates Z: 7 2.418 1.550 0.236 0.492 0.833 0.500 CB 0.623 Z: 8 4.356 1.982 -0.153 0.404 0.714 0.714 O 1.518 8 residues pruned to eliminate duplicates Z: 11 5.545 1.802 0.482 0.329 0.600 0.200 CB 1.321 11 residues pruned to eliminate duplicates Z: 6 2.018 1.176 0.338 0.299 0.800 0.600 CA 0.898 Z: 8 4.102 1.627 0.485 0.298 0.857 0.429 CB 0.938 Z: 8 4.312 1.750 0.541 0.325 0.857 0.571 CB 0.854 8 residues pruned to eliminate duplicates Z: 10 2.686 1.381 0.313 0.140 0.889 0.556 CB 0.869 Z: 6 2.032 1.181 0.430 0.390 0.800 0.200 CB 0.757 Z: 11 14.447 1.970 0.393 0.825 1.000 0.900 CB 1.256 11 residues pruned to eliminate duplicates Z: 13 8.663 1.889 0.349 0.493 0.917 0.667 CB 1.078 13 residues pruned to eliminate duplicates Z: 12 9.329 1.820 0.311 0.637 0.818 0.727 CB 1.268 12 residues pruned to eliminate duplicates Z: 7 3.122 1.397 0.316 0.409 0.667 0.667 N 1.144 6 1.400 1.406 -0.113 0.349 0.800 0.400 N 0.739 ? Z: 9 5.013 1.822 0.089 0.432 0.875 0.500 CB 1.095 9 residues pruned to eliminate duplicates Z: 13 13.483 1.919 0.516 0.812 0.833 0.750 CB 1.224 13 residues pruned to eliminate duplicates Z: 7 4.200 1.737 0.179 0.758 0.833 0.667 CB 0.799 Z: 14 20.994 1.966 0.499 0.866 1.000 0.846 CB 1.446 14 residues pruned to eliminate duplicates Z: 17 14.956 1.727 0.380 0.812 1.000 0.625 CB 1.196 16 residues pruned to eliminate duplicates Z: 8 5.105 1.657 0.451 0.330 0.714 0.429 N 1.354 Z: 30 16.536 1.923 0.303 0.609 1.000 0.759 CB 1.105 30 residues pruned to eliminate duplicates Z: 11 7.579 1.928 0.260 0.825 0.900 0.700 CB 0.827 11 residues pruned to eliminate duplicates Z: 12 13.957 1.878 0.293 0.873 1.000 1.000 CB 1.262 12 residues pruned to eliminate duplicates Z: 6 5.928 1.297 0.837 0.813 1.000 0.600 N 0.847 Z: 8 3.399 1.200 0.393 0.323 0.857 0.429 CA 1.091 Z: 12 5.756 1.898 0.246 0.341 0.727 0.455 CB 1.200 12 residues pruned to eliminate duplicates Z: 12 10.193 1.985 0.311 0.606 0.818 0.636 CB 1.306 8 residues pruned to eliminate duplicates Z: 7 6.553 1.631 0.227 0.551 1.000 0.500 CB 1.272 8 residues pruned to eliminate duplicates Z: 12 10.847 2.028 0.239 0.544 1.000 0.636 CB 1.247 12 residues pruned to eliminate duplicates Z: 6 7.752 1.752 0.642 0.402 1.000 0.600 N 1.336 Z: 6 2.915 1.460 0.429 0.327 0.600 0.400 CB 1.258 Z: 14 19.743 2.000 0.633 0.722 0.923 0.538 CB 1.487 14 residues pruned to eliminate duplicates 7 1.588 1.632 -0.432 0.398 0.833 0.167 CB 0.934 ? Z: 8 5.177 1.527 0.486 0.393 0.714 0.571 O 1.352 Z: 13 11.776 1.786 0.062 0.817 1.000 0.667 CB 1.361 Z: 13 16.658 2.049 0.172 0.868 1.000 0.917 CB 1.464 13 residues pruned to eliminate duplicates Z: 9 2.975 1.440 0.265 0.386 0.625 0.375 N 1.043 Z: 12 5.573 1.693 0.632 0.429 0.636 0.455 CB 1.028 Z: 18 15.756 1.714 0.482 0.769 0.941 0.647 CB 1.259 20 residues pruned to eliminate duplicates Z: 8 4.100 1.757 0.555 0.581 0.714 0.429 CB 0.735 7 1.407 1.309 0.157 0.276 0.667 0.333 N 0.733 ? Z: 16 10.273 1.770 0.240 0.825 0.933 0.733 CB 0.977 16 residues pruned to eliminate duplicates Z: 8 6.204 2.117 0.038 0.543 1.000 0.571 CB 1.023 8 residues pruned to eliminate duplicates Z: 6 3.670 1.323 0.942 0.321 0.800 0.400 N 0.973 Z: 6 9.127 1.716 0.593 0.835 1.000 1.000 CB 1.119 Z: 10 18.094 1.946 0.468 0.902 1.000 0.889 CB 1.505 10 residues pruned to eliminate duplicates 6 1.763 1.389 0.633 0.100 0.600 0.200 CB 0.966 ? Z: 7 4.033 1.813 0.760 0.786 1.000 0.667 CB 0.401 7 residues pruned to eliminate duplicates Z: 15 14.568 1.794 0.371 0.744 0.929 0.643 CB 1.370 15 residues pruned to eliminate duplicates Z: 8 3.081 1.090 0.408 0.572 0.857 0.571 CB 0.826 Z: 18 9.515 1.885 0.316 0.361 0.765 0.353 CB 1.413 Z: 9 12.305 1.888 0.338 0.773 1.000 0.875 CB 1.352 11 residues pruned to eliminate duplicates Z: 8 2.978 1.494 0.478 0.410 0.571 0.571 CB 0.980 Z: 7 2.921 1.473 0.431 0.249 0.667 0.500 CB 1.134 Z: 8 4.758 1.714 0.497 0.333 0.857 0.571 CB 0.981 Z: 7 2.706 1.625 0.348 0.229 0.500 0.333 N 1.384 Z: 7 2.451 1.573 0.216 0.618 0.667 0.333 CB 0.702 7 residues pruned to eliminate duplicates Z: 6 2.541 1.642 0.403 0.203 0.600 0.400 C 1.170 Z: 6 10.949 1.769 0.655 0.838 1.000 1.000 CB 1.250 6 residues pruned to eliminate duplicates Z: 7 2.416 1.568 0.350 0.308 0.500 0.167 N 1.153 Z: 17 12.500 1.862 0.292 0.648 1.000 0.750 CB 1.131 17 residues pruned to eliminate duplicates Z: 6 5.210 1.826 0.470 0.764 0.800 0.600 CB 0.858 6 residues pruned to eliminate duplicates Z: 6 3.736 1.265 0.116 0.824 1.000 0.600 CB 0.894 Z: 8 10.736 1.881 0.633 0.697 1.000 1.000 CB 1.103 Z: 11 16.874 2.078 0.419 0.822 0.900 0.600 CB 1.521 11 residues pruned to eliminate duplicates Z: 10 6.131 1.453 0.362 0.667 0.778 0.333 N 1.137 Z: 22 11.462 1.903 0.477 0.521 0.810 0.571 CB 1.076 22 residues pruned to eliminate duplicates Z: 7 2.525 1.750 0.416 0.388 0.500 0.333 CB 0.937 Z: 18 14.577 1.839 0.418 0.565 1.000 0.647 CB 1.272 18 residues pruned to eliminate duplicates Z: 15 16.892 1.845 0.495 0.818 1.000 0.714 CB 1.242 15 residues pruned to eliminate duplicates Z: 8 5.185 1.445 0.418 0.529 1.000 0.571 CB 0.929 Z: 12 10.263 1.973 0.038 0.528 1.000 0.818 CB 1.469 14 residues pruned to eliminate duplicates Z: 10 2.682 1.319 0.490 0.272 0.556 0.222 O 1.061 Z: 9 12.539 2.002 0.343 0.697 1.000 0.875 CB 1.377 9 residues pruned to eliminate duplicates Z: 11 8.602 1.746 0.195 0.599 0.900 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 6.486 1.681 0.730 0.601 0.900 0.500 CB 0.712 Z: 7 5.514 1.670 0.278 0.629 0.833 0.667 CB 1.122 Z: 7 4.272 1.391 0.345 0.806 1.000 0.833 CB 0.714 Z: 11 3.261 1.706 0.141 0.402 0.700 0.400 CB 0.839 11 residues pruned to eliminate duplicates Z: 10 3.422 1.494 0.338 0.193 0.667 0.222 O 1.235 Z: 15 9.157 1.631 0.353 0.781 0.857 0.571 CB 1.010 14 residues pruned to eliminate duplicates Z: 16 10.148 1.816 0.239 0.542 0.800 0.600 CB 1.397 16 residues pruned to eliminate duplicates Z: 6 2.594 1.173 0.576 0.463 0.800 0.600 CB 0.814 Z: 6 3.421 1.898 -0.150 0.515 1.000 0.400 CB 0.934 2 residues pruned to eliminate duplicates Z: 11 2.579 1.406 0.337 0.306 0.800 0.500 CB 0.673 Z: 14 19.624 2.015 0.516 0.814 0.923 0.692 CB 1.469 14 residues pruned to eliminate duplicates 7 1.075 1.281 0.664 0.487 1.000 0.500 CB 0.209 ? Z: 9 9.308 1.800 0.346 0.592 1.000 0.500 CB 1.245 9 residues pruned to eliminate duplicates Z: 9 4.759 1.853 0.391 0.304 0.625 0.625 CB 1.298 5 residues pruned to eliminate duplicates Z: 11 4.899 1.714 0.323 0.877 1.000 0.800 CB 0.496 11 residues pruned to eliminate duplicates Z: 7 3.138 1.193 0.509 0.336 1.000 0.833 O 0.852 Z: 6 3.479 1.277 0.720 0.795 1.000 0.600 CB 0.547 Z: 11 8.797 1.923 0.426 0.500 0.900 0.500 CB 1.127 8 residues pruned to eliminate duplicates Z: 12 3.539 1.859 0.102 0.404 0.818 0.364 CB 0.704 12 residues pruned to eliminate duplicates Z: 6 6.912 1.744 0.570 0.513 0.800 0.600 CB 1.393 Z: 7 2.837 1.818 0.481 0.224 0.500 0.167 CB 1.187 Z: 7 5.563 1.372 0.985 0.545 0.667 0.667 CB 1.197 Z: 15 5.186 1.660 0.280 0.376 0.714 0.286 CB 1.042 13 residues pruned to eliminate duplicates Z: 11 8.969 1.847 0.540 0.661 0.900 0.400 CB 0.954 11 residues pruned to eliminate duplicates Z: 12 3.976 1.597 0.435 0.251 0.636 0.364 CB 1.094 12 residues pruned to eliminate duplicates 7 0.848 1.287 0.685 0.366 0.333 0.333 N 0.553 ? Z: 8 6.773 1.628 0.585 0.568 1.000 0.857 CB 0.929 8 residues pruned to eliminate duplicates Z: 6 4.948 1.596 0.350 0.473 0.800 0.400 N 1.319 Z: 9 5.847 1.834 0.433 0.468 0.875 0.750 CB 0.929 Z: 6 6.551 1.958 0.471 0.364 1.000 0.600 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 5.450 1.644 0.551 0.654 0.800 0.600 CB 1.036 Z: 9 3.499 1.428 0.604 0.229 0.625 0.250 O 1.185 6 1.450 1.121 0.748 0.297 0.600 0.400 CB 0.693 ? Z: 6 3.633 1.475 0.615 0.303 0.800 0.600 CB 1.062 Z: 9 2.421 1.323 0.033 0.208 1.000 0.625 N 0.886 Z: 8 2.367 1.568 0.790 0.281 0.571 0.143 CB 0.714 Z: 8 6.053 1.758 0.318 0.523 0.857 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 8 2.191 1.702 0.081 0.410 0.714 0.571 CB 0.692 Z: 7 3.076 1.588 0.345 0.376 0.667 0.500 O 1.008 Z: 11 3.491 1.868 0.301 0.142 0.700 0.500 CB 1.011 Z: 9 3.722 1.670 0.331 0.184 0.625 0.250 CB 1.385 Z: 6 4.801 0.980 1.074 0.799 1.000 0.800 N 0.813 Z: 8 2.813 1.520 0.386 0.292 0.714 0.429 CB 0.891 Z: 14 9.189 1.861 0.241 0.337 0.923 0.462 CB 1.428 14 residues pruned to eliminate duplicates Z: 14 4.055 1.657 -0.117 0.515 0.769 0.231 CB 0.984 8 residues pruned to eliminate duplicates Z: 8 4.977 1.519 0.530 0.606 0.857 0.286 CB 0.854 Z: 7 4.155 1.709 0.447 0.241 0.667 0.500 O 1.389 Using tripeptides from previous cycle as seeds Z: 9 6.360 1.853 0.156 0.570 0.750 0.500 N 1.307 9 residues pruned to eliminate duplicates Z: 11 5.895 1.689 0.193 0.352 0.900 0.400 CB 1.206 9 residues pruned to eliminate duplicates Z: 6 4.297 1.646 0.340 0.239 0.800 0.200 O 1.474 Z: 6 2.447 1.797 0.307 0.304 0.600 0.200 CB 0.966 6 residues pruned to eliminate duplicates Z: 9 7.524 1.995 0.375 0.185 0.875 0.125 CB 1.617 13 residues pruned to eliminate duplicates Z: 7 4.231 1.585 0.454 0.402 0.833 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 9 9.158 2.101 0.263 0.794 0.875 0.625 CB 1.078 18 residues pruned to eliminate duplicates Z: 11 12.330 2.095 0.475 0.533 0.900 0.800 CB 1.357 11 residues pruned to eliminate duplicates Z: 6 5.689 1.862 0.401 0.332 0.800 0.400 CB 1.466 6 residues pruned to eliminate duplicates Z: 7 3.188 1.329 0.425 0.362 1.000 0.333 CB 0.798 7 residues pruned to eliminate duplicates Z: 11 9.147 1.750 0.357 0.471 0.900 0.400 CB 1.394 9 residues pruned to eliminate duplicates Z: 6 4.468 1.418 0.800 0.357 0.800 0.400 CB 1.142 6 residues pruned to eliminate duplicates Z: 7 2.256 1.345 -0.037 0.296 1.000 0.500 CB 0.893 7 residues pruned to eliminate duplicates Z: 16 9.156 1.848 0.186 0.416 0.800 0.467 CB 1.472 15 residues pruned to eliminate duplicates Z: 6 4.869 1.821 0.242 0.362 0.800 0.200 CB 1.396 3 residues pruned to eliminate duplicates Z: 6 3.552 1.704 0.878 0.341 0.800 0.600 CB 0.738 Z: 6 3.145 1.797 0.278 0.472 0.800 0.600 CB 0.787 5 residues pruned to eliminate duplicates Z: 7 4.990 1.661 0.517 0.494 0.833 0.500 CB 0.977 7 residues pruned to eliminate duplicates Z: 10 14.882 1.914 0.520 0.832 1.000 0.778 CB 1.280 Z: 12 5.730 1.802 0.470 0.394 0.727 0.364 CB 1.003 12 residues pruned to eliminate duplicates Z: 14 8.282 1.727 0.531 0.485 0.769 0.462 CB 1.146 14 residues pruned to eliminate duplicates Z: 10 9.527 1.778 0.685 0.548 0.778 0.556 CB 1.300 20 residues pruned to eliminate duplicates Z: 11 11.698 1.785 0.809 0.691 0.800 0.500 CB 1.202 11 residues pruned to eliminate duplicates Z: 9 12.429 1.904 0.466 0.720 1.000 0.625 CB 1.291 9 residues pruned to eliminate duplicates Z: 10 11.282 1.812 0.838 0.571 0.778 0.333 CB 1.355 10 residues pruned to eliminate duplicates Z: 10 7.049 1.657 0.382 0.509 0.778 0.667 N 1.308 10 residues pruned to eliminate duplicates Z: 10 7.570 1.641 0.341 0.648 0.778 0.444 CB 1.284 10 residues pruned to eliminate duplicates Z: 9 6.252 1.639 0.477 0.705 0.625 0.375 N 1.213 9 residues pruned to eliminate duplicates Z: 7 5.251 1.756 0.287 0.569 0.667 0.333 N 1.332 7 residues pruned to eliminate duplicates Z: 6 3.970 1.779 0.382 0.448 0.600 0.600 N 1.270 6 residues pruned to eliminate duplicates Z: 8 4.681 1.750 0.008 0.542 0.714 0.286 CB 1.348 8 residues pruned to eliminate duplicates Z: 13 8.149 1.685 0.285 0.442 0.833 0.583 N 1.385 23 residues pruned to eliminate duplicates Z: 9 10.577 1.927 0.467 0.537 0.875 0.500 CB 1.457 9 residues pruned to eliminate duplicates Z: 13 10.772 1.810 0.780 0.485 0.917 0.667 CB 1.069 9 residues pruned to eliminate duplicates Z: 7 10.306 1.971 0.580 0.725 0.833 0.833 CB 1.323 10 residues pruned to eliminate duplicates Z: 7 8.951 1.828 0.597 0.714 0.833 0.667 CB 1.237 7 residues pruned to eliminate duplicates Z: 9 8.014 1.945 0.296 0.523 0.875 0.750 CB 1.255 9 residues pruned to eliminate duplicates Z: 17 11.910 1.803 0.388 0.538 0.938 0.312 CB 1.223 29 residues pruned to eliminate duplicates Z: 7 12.346 1.875 0.515 0.810 1.000 0.833 CB 1.354 7 residues pruned to eliminate duplicates Z: 13 9.639 1.757 0.274 0.603 0.917 0.333 CB 1.229 12 residues pruned to eliminate duplicates Z: 12 10.011 1.934 0.290 0.672 0.818 0.455 CB 1.262 13 residues pruned to eliminate duplicates Z: 9 8.548 1.906 0.666 0.749 0.750 0.500 CB 1.016 9 residues pruned to eliminate duplicates Z: 10 8.832 1.873 0.400 0.631 0.889 0.222 CB 1.117 9 residues pruned to eliminate duplicates Z: 12 13.317 1.930 0.306 0.710 1.000 0.273 CB 1.317 13 residues pruned to eliminate duplicates Z: 12 11.864 1.969 0.194 0.735 1.000 0.545 CB 1.232 12 residues pruned to eliminate duplicates Z: 12 11.732 1.965 0.495 0.661 0.909 0.545 CB 1.142 12 residues pruned to eliminate duplicates Z: 13 14.563 1.931 0.488 0.736 1.000 0.417 CB 1.184 12 residues pruned to eliminate duplicates Z: 12 9.001 1.938 0.397 0.726 0.818 0.636 CB 0.999 12 residues pruned to eliminate duplicates Z: 13 10.675 1.902 0.376 0.650 0.833 0.500 CB 1.228 13 residues pruned to eliminate duplicates Z: 12 11.407 1.864 0.658 0.675 0.909 0.545 CB 1.042 12 residues pruned to eliminate duplicates Z: 11 7.259 1.878 0.375 0.481 0.700 0.500 CB 1.295 Z: 6 4.965 1.800 0.149 0.591 0.800 0.400 CB 1.230 6 residues pruned to eliminate duplicates Z: 11 4.483 1.870 0.151 0.342 0.800 0.500 CB 0.978 11 residues pruned to eliminate duplicates Z: 11 6.510 1.851 0.295 0.378 0.900 0.500 CB 1.087 11 residues pruned to eliminate duplicates Z: 7 4.135 1.691 0.222 0.686 0.833 0.833 CB 0.827 6 residues pruned to eliminate duplicates Z: 6 3.305 1.672 0.421 0.800 0.800 0.600 CB 0.598 6 residues pruned to eliminate duplicates Z: 10 8.298 1.798 0.502 0.556 0.778 0.444 N 1.247 10 residues pruned to eliminate duplicates Z: 14 13.767 1.901 0.260 0.837 1.000 0.769 CB 1.192 14 residues pruned to eliminate duplicates Z: 12 8.141 1.775 0.095 0.795 0.818 0.636 O 1.192 12 residues pruned to eliminate duplicates Z: 12 10.610 1.803 0.160 0.843 0.909 0.727 CB 1.254 12 residues pruned to eliminate duplicates Z: 12 12.973 1.875 0.224 0.866 1.000 0.909 CB 1.248 13 residues pruned to eliminate duplicates Z: 15 13.640 1.904 0.267 0.840 1.000 0.857 CB 1.129 14 residues pruned to eliminate duplicates Z: 9 12.566 1.776 0.460 0.827 1.000 0.750 CB 1.292 9 residues pruned to eliminate duplicates Z: 13 9.119 1.781 0.358 0.575 0.833 0.417 CB 1.215 13 residues pruned to eliminate duplicates Z: 11 8.800 1.916 0.458 0.628 0.700 0.300 CB 1.262 11 residues pruned to eliminate duplicates Z: 11 7.368 1.834 0.552 0.524 0.700 0.200 CB 1.142 11 residues pruned to eliminate duplicates Z: 24 16.038 1.969 0.411 0.524 0.957 0.435 CB 1.228 24 residues pruned to eliminate duplicates Z: 26 15.092 1.952 0.391 0.566 0.920 0.520 CB 1.133 26 residues pruned to eliminate duplicates Z: 29 17.089 1.881 0.346 0.597 0.929 0.429 CB 1.253 29 residues pruned to eliminate duplicates Z: 27 16.445 1.914 0.408 0.630 1.000 0.731 CB 1.059 27 residues pruned to eliminate duplicates Z: 25 16.425 1.988 0.364 0.582 0.958 0.750 CB 1.192 25 residues pruned to eliminate duplicates Z: 25 15.649 1.958 0.351 0.543 0.917 0.625 CB 1.264 25 residues pruned to eliminate duplicates Z: 30 15.595 1.922 0.315 0.581 0.966 0.586 CB 1.098 30 residues pruned to eliminate duplicates Z: 25 19.319 2.009 0.396 0.649 0.958 0.625 CB 1.277 25 residues pruned to eliminate duplicates Z: 28 20.457 1.953 0.409 0.658 1.000 0.778 CB 1.235 28 residues pruned to eliminate duplicates Z: 25 20.093 1.984 0.484 0.611 1.000 0.625 CB 1.255 25 residues pruned to eliminate duplicates Z: 25 18.177 1.926 0.509 0.584 0.958 0.667 CB 1.229 25 residues pruned to eliminate duplicates Z: 26 17.465 1.940 0.458 0.565 0.960 0.680 CB 1.208 26 residues pruned to eliminate duplicates Z: 26 16.583 1.937 0.424 0.555 0.960 0.640 CB 1.187 26 residues pruned to eliminate duplicates Z: 29 17.207 1.875 0.549 0.512 0.964 0.536 CB 1.148 29 residues pruned to eliminate duplicates Z: 25 18.947 1.962 0.541 0.589 0.958 0.542 CB 1.226 25 residues pruned to eliminate duplicates Z: 25 16.158 2.000 0.545 0.529 0.875 0.708 CB 1.185 25 residues pruned to eliminate duplicates Z: 26 18.106 1.929 0.475 0.535 1.000 0.760 CB 1.230 26 residues pruned to eliminate duplicates Z: 13 6.227 2.038 -0.225 0.589 0.833 0.250 CB 1.253 11 residues pruned to eliminate duplicates Z: 11 4.888 1.493 0.290 0.605 0.800 0.600 CB 0.908 9 residues pruned to eliminate duplicates Z: 6 5.727 1.605 0.037 0.767 1.000 0.400 CB 1.215 6 residues pruned to eliminate duplicates Z: 20 12.553 2.008 0.299 0.522 0.895 0.368 CB 1.208 20 residues pruned to eliminate duplicates Z: 14 8.631 2.090 0.117 0.566 0.846 0.385 CB 1.136 14 residues pruned to eliminate duplicates Z: 14 9.767 2.087 0.120 0.616 0.846 0.308 CB 1.227 14 residues pruned to eliminate duplicates Z: 22 11.397 1.887 0.270 0.532 0.905 0.333 CB 1.111 22 residues pruned to eliminate duplicates Z: 13 12.645 2.088 0.098 0.739 0.917 0.417 CB 1.401 13 residues pruned to eliminate duplicates Z: 15 10.151 2.001 0.237 0.480 0.857 0.714 CB 1.305 15 residues pruned to eliminate duplicates Z: 11 8.949 2.022 0.234 0.564 0.900 0.600 CB 1.184 11 residues pruned to eliminate duplicates Z: 21 10.787 1.964 0.251 0.545 0.950 0.550 CB 0.990 21 residues pruned to eliminate duplicates Z: 17 7.770 2.040 0.050 0.507 0.875 0.562 CB 1.030 17 residues pruned to eliminate duplicates Z: 20 10.518 1.978 0.235 0.512 0.895 0.474 CB 1.090 20 residues pruned to eliminate duplicates Z: 20 11.265 2.027 0.145 0.504 0.895 0.368 CB 1.239 20 residues pruned to eliminate duplicates Z: 7 5.510 1.920 0.363 0.380 0.833 0.500 N 1.172 7 residues pruned to eliminate duplicates Z: 20 10.589 1.959 0.328 0.478 0.789 0.474 CB 1.209 20 residues pruned to eliminate duplicates Z: 10 6.748 2.012 0.572 0.351 0.889 0.667 CB 0.940 11 residues pruned to eliminate duplicates Z: 8 8.910 2.023 0.218 0.708 1.000 0.429 CB 1.132 8 residues pruned to eliminate duplicates Z: 12 7.611 1.871 0.215 0.582 0.818 0.545 CB 1.141 12 residues pruned to eliminate duplicates Z: 11 13.979 1.990 0.470 0.735 1.000 0.500 CB 1.224 15 residues pruned to eliminate duplicates Z: 12 12.192 1.970 0.294 0.725 1.000 0.818 CB 1.177 12 residues pruned to eliminate duplicates Z: 9 10.187 1.960 0.592 0.784 1.000 0.500 CB 0.899 9 residues pruned to eliminate duplicates Z: 10 11.950 2.015 0.434 0.812 0.889 0.667 CB 1.182 10 residues pruned to eliminate duplicates Z: 11 9.822 1.990 0.408 0.743 0.800 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 18 11.424 1.753 0.523 0.490 0.882 0.471 CB 1.188 14 residues pruned to eliminate duplicates Z: 12 9.546 1.938 0.549 0.728 0.818 0.636 CB 0.955 18 residues pruned to eliminate duplicates Z: 13 12.065 1.897 0.635 0.781 0.833 0.500 CB 1.051 12 residues pruned to eliminate duplicates Z: 11 10.324 1.999 0.363 0.702 0.900 0.600 CB 1.108 11 residues pruned to eliminate duplicates Z: 8 11.484 1.980 0.631 0.694 0.857 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 21 8.745 1.870 0.235 0.340 0.800 0.250 CB 1.261 21 residues pruned to eliminate duplicates Z: 21 9.156 1.893 0.442 0.282 0.800 0.300 CB 1.198 29 residues pruned to eliminate duplicates Z: 6 3.829 1.475 0.279 0.425 1.000 0.800 O 0.981 6 residues pruned to eliminate duplicates Z: 17 6.794 1.880 0.187 0.241 0.812 0.250 CB 1.264 17 residues pruned to eliminate duplicates 6 1.206 1.476 0.349 0.154 0.400 0.200 O 1.036 ? Z: 7 5.878 1.717 0.394 0.495 1.000 0.500 CB 1.008 Z: 11 15.489 1.949 0.386 0.811 1.000 0.700 CB 1.383 11 residues pruned to eliminate duplicates Z: 12 13.876 1.995 0.370 0.747 0.909 0.727 CB 1.350 16 residues pruned to eliminate duplicates Z: 14 11.077 1.941 0.341 0.813 0.923 0.692 CB 0.974 13 residues pruned to eliminate duplicates Z: 11 13.641 2.001 0.431 0.792 0.900 0.600 CB 1.296 12 residues pruned to eliminate duplicates Z: 11 10.513 1.982 0.212 0.725 0.900 0.500 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 11.553 1.988 0.449 0.678 0.818 0.455 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 14.039 1.933 0.668 0.846 0.900 0.800 CB 1.136 11 residues pruned to eliminate duplicates Z: 10 11.044 2.006 0.415 0.678 0.778 0.444 CB 1.415 10 residues pruned to eliminate duplicates Z: 12 15.041 2.062 0.594 0.795 0.818 0.636 CB 1.302 12 residues pruned to eliminate duplicates Z: 11 8.248 1.733 0.591 0.681 0.800 0.500 CB 1.001 11 residues pruned to eliminate duplicates Z: 12 10.854 2.026 0.429 0.649 0.818 0.545 CB 1.203 12 residues pruned to eliminate duplicates Z: 9 2.888 1.735 0.119 0.301 0.625 0.125 CB 1.050 9 residues pruned to eliminate duplicates Z: 22 15.975 2.022 0.501 0.562 0.857 0.476 CB 1.263 33 residues pruned to eliminate duplicates Z: 6 5.736 1.532 0.556 0.473 1.000 0.800 CB 1.106 6 residues pruned to eliminate duplicates Z: 22 9.826 1.823 0.497 0.364 0.714 0.524 CB 1.273 20 residues pruned to eliminate duplicates Z: 13 21.086 1.980 0.472 0.697 1.000 0.750 O 1.744 13 residues pruned to eliminate duplicates Z: 14 14.558 2.062 0.251 0.596 0.923 0.538 N 1.547 14 residues pruned to eliminate duplicates Z: 12 20.967 2.152 0.585 0.596 0.909 0.545 CB 1.861 12 residues pruned to eliminate duplicates Z: 9 15.185 2.063 0.228 0.789 1.000 0.625 O 1.643 9 residues pruned to eliminate duplicates Z: 11 12.546 2.110 0.397 0.534 0.800 0.600 N 1.626 11 residues pruned to eliminate duplicates Z: 16 21.367 2.051 0.517 0.640 1.000 0.600 CB 1.555 16 residues pruned to eliminate duplicates Z: 11 25.822 2.016 0.816 0.876 1.000 0.800 N 1.621 11 residues pruned to eliminate duplicates Z: 11 22.490 1.966 0.676 0.840 1.000 1.000 N 1.610 11 residues pruned to eliminate duplicates Z: 15 23.874 2.058 0.727 0.643 1.000 0.571 N 1.570 15 residues pruned to eliminate duplicates Z: 14 19.689 2.049 0.535 0.683 0.923 0.615 CB 1.589 13 residues pruned to eliminate duplicates Z: 13 20.221 1.916 0.534 0.739 1.000 0.917 CB 1.603 13 residues pruned to eliminate duplicates Z: 28 17.522 1.916 0.145 0.607 0.926 0.519 CB 1.500 28 residues pruned to eliminate duplicates Z: 21 11.588 2.028 0.236 0.397 0.800 0.250 CB 1.442 21 residues pruned to eliminate duplicates Z: 19 12.052 1.972 0.430 0.396 0.778 0.389 N 1.445 19 residues pruned to eliminate duplicates Z: 7 6.108 1.920 -0.008 0.551 1.000 0.167 N 1.246 7 residues pruned to eliminate duplicates Z: 8 5.341 1.902 0.074 0.431 0.857 0.143 CB 1.238 8 residues pruned to eliminate duplicates Z: 25 16.599 2.000 0.192 0.532 0.917 0.375 CB 1.502 25 residues pruned to eliminate duplicates Z: 22 11.570 1.948 0.227 0.441 0.810 0.381 CB 1.386 22 residues pruned to eliminate duplicates Z: 27 18.262 2.021 0.267 0.551 0.885 0.385 CB 1.504 27 residues pruned to eliminate duplicates Z: 26 18.159 2.030 0.169 0.602 0.960 0.560 CB 1.447 26 residues pruned to eliminate duplicates Z: 23 13.173 1.913 0.326 0.371 0.909 0.364 CB 1.399 23 residues pruned to eliminate duplicates Z: 19 19.446 2.074 0.184 0.673 0.944 0.667 CB 1.684 19 residues pruned to eliminate duplicates Z: 14 10.810 1.940 0.413 0.365 0.846 0.385 CB 1.494 14 residues pruned to eliminate duplicates Z: 25 8.525 1.811 0.397 0.276 0.708 0.250 CB 1.251 25 residues pruned to eliminate duplicates Z: 18 15.977 2.084 0.135 0.643 0.882 0.529 CB 1.624 18 residues pruned to eliminate duplicates Z: 17 9.169 1.974 0.400 0.368 0.688 0.375 CB 1.390 17 residues pruned to eliminate duplicates Z: 19 20.946 2.076 0.476 0.680 0.889 0.722 CB 1.537 19 residues pruned to eliminate duplicates Z: 25 15.155 1.925 0.381 0.528 0.792 0.542 N 1.429 25 residues pruned to eliminate duplicates Z: 19 21.330 2.101 0.354 0.711 0.944 0.778 CB 1.546 19 residues pruned to eliminate duplicates Z: 29 22.539 1.939 0.441 0.604 0.929 0.500 N 1.487 29 residues pruned to eliminate duplicates Z: 29 21.385 1.959 0.481 0.605 0.893 0.536 CB 1.411 29 residues pruned to eliminate duplicates Z: 22 23.109 1.950 0.503 0.691 0.952 0.762 CB 1.518 20 residues pruned to eliminate duplicates Z: 17 13.801 1.846 0.195 0.863 1.000 0.812 CB 1.148 17 residues pruned to eliminate duplicates Z: 27 23.279 2.020 0.503 0.608 0.923 0.654 CB 1.470 27 residues pruned to eliminate duplicates Z: 21 20.805 2.053 0.413 0.670 0.950 0.750 CB 1.443 21 residues pruned to eliminate duplicates Z: 27 21.546 1.998 0.378 0.631 0.923 0.577 CB 1.470 27 residues pruned to eliminate duplicates Z: 20 25.028 2.072 0.504 0.737 0.947 0.632 CB 1.571 20 residues pruned to eliminate duplicates Z: 17 9.823 1.811 0.369 0.486 0.812 0.500 CB 1.236 17 residues pruned to eliminate duplicates Z: 13 11.201 1.868 0.497 0.552 0.917 0.667 CB 1.199 15 residues pruned to eliminate duplicates Z: 14 19.637 1.880 0.578 0.871 1.000 0.923 CB 1.339 16 residues pruned to eliminate duplicates Z: 11 13.729 1.763 0.507 0.793 0.900 0.800 O 1.404 11 residues pruned to eliminate duplicates Z: 18 18.221 1.857 0.633 0.594 0.941 0.529 CB 1.415 22 residues pruned to eliminate duplicates Z: 14 16.083 1.885 0.426 0.847 1.000 1.000 CB 1.232 14 residues pruned to eliminate duplicates Z: 19 12.758 1.795 0.578 0.511 0.833 0.611 CB 1.261 19 residues pruned to eliminate duplicates Z: 12 13.470 1.898 0.352 0.676 0.909 0.727 CB 1.481 12 residues pruned to eliminate duplicates Z: 19 14.756 1.816 0.468 0.562 0.944 0.611 CB 1.300 19 residues pruned to eliminate duplicates Z: 13 13.391 1.956 0.716 0.654 0.917 0.750 CB 1.089 13 residues pruned to eliminate duplicates Z: 16 15.693 1.906 0.649 0.672 0.933 0.733 CB 1.179 16 residues pruned to eliminate duplicates Z: 12 18.598 1.992 0.615 0.800 0.909 0.727 CB 1.475 14 residues pruned to eliminate duplicates Z: 17 18.090 1.852 0.586 0.866 0.875 0.812 CB 1.288 17 residues pruned to eliminate duplicates Z: 11 13.671 2.078 0.330 0.512 0.900 0.600 N 1.716 11 residues pruned to eliminate duplicates Z: 12 8.111 1.996 0.280 0.476 0.727 0.545 N 1.349 12 residues pruned to eliminate duplicates Z: 14 11.097 1.878 0.314 0.450 0.923 0.385 CB 1.421 14 residues pruned to eliminate duplicates Z: 15 15.803 1.880 0.552 0.700 0.857 0.643 CB 1.407 13 residues pruned to eliminate duplicates Z: 11 15.318 1.975 0.335 0.810 1.000 0.800 CB 1.402 11 residues pruned to eliminate duplicates Z: 13 17.112 2.023 0.534 0.659 0.917 0.583 CB 1.499 13 residues pruned to eliminate duplicates Z: 12 17.828 1.800 0.551 0.797 1.000 0.636 CB 1.485 12 residues pruned to eliminate duplicates Z: 12 16.482 2.010 0.406 0.733 0.909 0.636 N 1.569 12 residues pruned to eliminate duplicates Z: 13 14.535 2.005 0.374 0.691 0.833 0.583 CB 1.535 13 residues pruned to eliminate duplicates Z: 10 12.863 2.077 0.236 0.573 1.000 0.778 N 1.556 10 residues pruned to eliminate duplicates Z: 9 6.299 1.803 0.134 0.540 1.000 0.625 CB 1.047 9 residues pruned to eliminate duplicates Z: 12 12.487 1.880 0.479 0.745 0.727 0.455 N 1.495 12 residues pruned to eliminate duplicates Z: 12 12.563 1.947 0.441 0.532 0.909 0.636 N 1.439 12 residues pruned to eliminate duplicates Z: 6 4.077 1.788 0.225 0.395 0.800 0.600 CB 1.163 Z: 6 5.839 1.949 0.222 0.350 0.800 0.600 CB 1.614 Z: 11 8.924 2.017 0.241 0.464 0.900 0.600 CB 1.301 21 residues pruned to eliminate duplicates Z: 8 5.505 1.712 0.445 0.520 1.000 0.857 CB 0.825 7 residues pruned to eliminate duplicates Z: 6 4.450 1.856 0.529 0.259 1.000 0.400 CB 0.924 6 residues pruned to eliminate duplicates Z: 23 17.822 2.016 0.309 0.627 0.864 0.682 CB 1.479 29 residues pruned to eliminate duplicates Z: 17 23.746 2.026 0.489 0.781 1.000 0.812 CB 1.536 17 residues pruned to eliminate duplicates Z: 14 23.295 1.998 0.551 0.844 1.000 0.769 CB 1.552 14 residues pruned to eliminate duplicates Z: 14 20.162 1.985 0.324 0.905 1.000 0.923 CB 1.515 14 residues pruned to eliminate duplicates Z: 24 22.622 2.003 0.396 0.673 0.957 0.565 CB 1.504 24 residues pruned to eliminate duplicates Z: 16 16.972 1.802 0.453 0.872 0.867 0.867 CB 1.408 16 residues pruned to eliminate duplicates Z: 21 21.576 2.090 0.221 0.710 1.000 0.650 CB 1.563 21 residues pruned to eliminate duplicates Z: 24 24.524 2.043 0.363 0.716 1.000 0.696 CB 1.510 24 residues pruned to eliminate duplicates Z: 14 16.930 1.957 0.378 0.809 0.923 0.769 CB 1.440 14 residues pruned to eliminate duplicates Z: 26 20.126 2.008 0.311 0.640 0.960 0.640 CB 1.398 26 residues pruned to eliminate duplicates Z: 18 22.863 2.076 0.500 0.715 1.000 0.588 CB 1.466 18 residues pruned to eliminate duplicates Z: 16 19.853 1.885 0.587 0.773 0.933 0.733 CB 1.442 16 residues pruned to eliminate duplicates Z: 13 23.126 2.013 0.570 0.891 1.000 0.833 CB 1.518 13 residues pruned to eliminate duplicates Z: 15 18.916 1.887 0.446 0.828 1.000 0.786 CB 1.395 15 residues pruned to eliminate duplicates Z: 15 16.789 1.922 0.406 0.803 0.929 0.786 CB 1.373 15 residues pruned to eliminate duplicates Z: 13 13.078 2.086 0.222 0.540 1.000 0.667 CB 1.423 13 residues pruned to eliminate duplicates Z: 6 5.770 1.986 0.165 0.427 1.000 0.600 CB 1.203 6 residues pruned to eliminate duplicates Z: 13 11.823 2.074 0.170 0.487 0.917 0.583 CB 1.555 13 residues pruned to eliminate duplicates Z: 12 11.257 2.105 0.185 0.430 1.000 0.545 CB 1.462 12 residues pruned to eliminate duplicates Z: 13 11.940 2.080 0.185 0.517 0.917 0.667 CB 1.500 13 residues pruned to eliminate duplicates Z: 14 11.693 2.039 0.126 0.488 1.000 0.615 CB 1.431 14 residues pruned to eliminate duplicates Z: 13 12.924 2.069 0.216 0.557 1.000 0.500 CB 1.403 13 residues pruned to eliminate duplicates Z: 6 3.576 1.313 0.494 0.428 0.800 0.600 O 1.098 6 residues pruned to eliminate duplicates Z: 14 11.741 2.052 0.187 0.460 0.923 0.538 CB 1.508 14 residues pruned to eliminate duplicates Z: 14 8.800 2.001 0.163 0.350 0.846 0.462 CB 1.458 14 residues pruned to eliminate duplicates Z: 13 9.369 2.068 0.018 0.401 1.000 0.500 CB 1.426 13 residues pruned to eliminate duplicates Z: 13 11.306 2.076 0.112 0.541 0.917 0.583 CB 1.481 13 residues pruned to eliminate duplicates Z: 6 5.773 1.846 0.046 0.540 1.000 0.400 CB 1.285 5 residues pruned to eliminate duplicates Z: 13 14.527 1.939 0.443 0.793 1.000 0.667 CB 1.158 12 residues pruned to eliminate duplicates Z: 10 12.731 1.932 0.787 0.851 0.889 0.667 CB 1.024 10 residues pruned to eliminate duplicates Z: 8 8.625 1.913 0.523 0.689 0.857 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 15 9.291 1.818 0.492 0.553 0.786 0.500 CB 1.107 15 residues pruned to eliminate duplicates Z: 13 9.561 1.912 0.350 0.525 0.917 0.750 CB 1.139 13 residues pruned to eliminate duplicates Z: 10 5.686 1.867 0.351 0.706 0.667 0.333 CB 0.935 10 residues pruned to eliminate duplicates Z: 13 5.965 1.650 0.378 0.431 0.917 0.500 CB 0.887 14 residues pruned to eliminate duplicates Z: 15 9.025 1.666 0.310 0.739 0.929 0.500 CB 0.961 15 residues pruned to eliminate duplicates Z: 13 7.440 1.746 0.241 0.572 0.833 0.417 CB 1.110 13 residues pruned to eliminate duplicates Z: 14 13.045 1.869 0.287 0.785 1.000 0.692 CB 1.170 14 residues pruned to eliminate duplicates Z: 9 3.752 1.660 0.693 0.275 0.625 0.125 CB 0.975 10 residues pruned to eliminate duplicates Z: 14 11.774 1.883 0.350 0.687 1.000 0.308 CB 1.082 14 residues pruned to eliminate duplicates Z: 18 11.112 1.820 0.228 0.666 0.882 0.588 CB 1.172 18 residues pruned to eliminate duplicates Z: 15 5.534 1.448 0.302 0.365 0.786 0.357 CB 1.154 8 residues pruned to eliminate duplicates Z: 17 16.257 1.916 0.428 0.687 0.938 0.500 CB 1.335 17 residues pruned to eliminate duplicates Z: 6 3.820 2.043 0.317 0.313 0.600 0.000 CB 1.301 Z: 14 12.342 1.912 0.129 0.803 0.923 0.692 CB 1.318 14 residues pruned to eliminate duplicates Z: 11 13.682 2.045 0.356 0.642 1.000 0.800 CB 1.366 16 residues pruned to eliminate duplicates Z: 17 14.599 1.832 0.283 0.765 0.875 0.688 CB 1.403 17 residues pruned to eliminate duplicates Z: 13 13.380 1.910 0.359 0.605 0.917 0.667 N 1.468 13 residues pruned to eliminate duplicates Z: 13 12.411 1.825 0.579 0.526 0.917 0.500 CB 1.322 13 residues pruned to eliminate duplicates Z: 18 17.547 1.754 0.554 0.773 0.941 0.765 CB 1.303 19 residues pruned to eliminate duplicates Z: 10 16.375 2.057 0.564 0.718 0.889 0.444 CB 1.567 10 residues pruned to eliminate duplicates Z: 15 11.375 1.863 0.438 0.515 0.786 0.643 CB 1.423 15 residues pruned to eliminate duplicates Z: 17 13.741 1.921 0.252 0.662 0.875 0.562 CB 1.404 17 residues pruned to eliminate duplicates Z: 17 10.580 1.874 0.035 0.656 0.812 0.562 CB 1.452 17 residues pruned to eliminate duplicates Z: 19 14.061 1.852 0.425 0.582 0.889 0.444 CB 1.305 19 residues pruned to eliminate duplicates Z: 15 10.041 1.845 0.383 0.464 0.714 0.429 N 1.528 15 residues pruned to eliminate duplicates Z: 7 4.538 1.472 0.547 0.591 0.667 0.500 CB 1.119 7 residues pruned to eliminate duplicates Z: 19 15.202 1.778 0.439 0.665 0.889 0.611 CB 1.352 19 residues pruned to eliminate duplicates Z: 6 4.568 1.878 0.447 0.486 0.800 0.200 CB 0.953 4 residues pruned to eliminate duplicates Z: 15 15.756 1.895 0.539 0.708 0.929 0.429 CB 1.287 15 residues pruned to eliminate duplicates Z: 14 10.391 1.925 0.447 0.700 0.923 0.462 CB 0.934 14 residues pruned to eliminate duplicates Z: 13 18.717 2.091 0.425 0.854 0.917 0.583 CB 1.460 16 residues pruned to eliminate duplicates Z: 11 11.014 2.062 0.184 0.730 0.900 0.700 CB 1.289 11 residues pruned to eliminate duplicates Z: 10 12.489 2.018 0.323 0.840 0.889 0.556 CB 1.310 10 residues pruned to eliminate duplicates Z: 12 10.200 1.897 0.486 0.673 0.727 0.545 N 1.279 12 residues pruned to eliminate duplicates Z: 11 13.122 1.996 0.314 0.746 0.900 0.500 CB 1.411 11 residues pruned to eliminate duplicates Z: 8 12.881 1.957 0.625 0.814 1.000 0.571 CB 1.165 8 residues pruned to eliminate duplicates Z: 23 13.617 1.872 0.363 0.494 0.864 0.455 CB 1.326 26 residues pruned to eliminate duplicates Z: 11 11.130 2.015 0.340 0.701 0.900 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 18 11.690 1.945 0.278 0.544 0.824 0.471 CB 1.326 18 residues pruned to eliminate duplicates Z: 21 11.348 1.804 0.316 0.429 0.900 0.450 CB 1.277 21 residues pruned to eliminate duplicates Z: 23 12.113 1.824 0.380 0.538 0.773 0.455 CB 1.279 22 residues pruned to eliminate duplicates Z: 6 2.478 1.579 0.615 0.100 0.600 0.000 O 1.208 6 residues pruned to eliminate duplicates Z: 22 13.166 1.865 0.368 0.555 0.810 0.429 CB 1.318 23 residues pruned to eliminate duplicates Z: 6 3.130 1.600 0.393 0.274 0.600 0.200 CA 1.353 6 residues pruned to eliminate duplicates Z: 19 15.854 1.902 0.465 0.595 0.889 0.500 CB 1.378 22 residues pruned to eliminate duplicates Z: 9 5.141 1.365 0.614 0.322 0.875 0.250 N 1.146 9 residues pruned to eliminate duplicates Z: 22 12.643 1.809 0.232 0.571 0.857 0.476 CB 1.348 22 residues pruned to eliminate duplicates Z: 6 5.282 1.904 0.029 0.487 1.000 0.800 CB 1.222 6 residues pruned to eliminate duplicates Z: 15 11.955 1.783 0.412 0.675 0.929 0.786 CB 1.164 15 residues pruned to eliminate duplicates Z: 11 12.356 1.850 0.356 0.678 1.000 0.800 CB 1.322 11 residues pruned to eliminate duplicates Z: 14 15.422 1.879 0.353 0.725 1.000 1.000 CB 1.373 11 residues pruned to eliminate duplicates Z: 11 17.389 2.023 0.370 0.862 1.000 0.900 CB 1.457 11 residues pruned to eliminate duplicates Z: 13 17.619 1.998 0.459 0.773 1.000 0.667 CB 1.371 13 residues pruned to eliminate duplicates Z: 6 10.708 2.154 0.565 0.700 0.800 0.400 CB 1.480 6 residues pruned to eliminate duplicates Z: 15 13.514 1.842 0.439 0.644 0.929 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 13 19.472 2.019 0.419 0.799 1.000 0.833 CB 1.511 14 residues pruned to eliminate duplicates Z: 12 18.482 1.878 0.697 0.750 1.000 0.545 CB 1.398 12 residues pruned to eliminate duplicates Z: 12 16.777 1.860 0.563 0.783 0.909 0.545 CB 1.491 12 residues pruned to eliminate duplicates Z: 11 12.467 1.857 0.759 0.670 0.700 0.500 N 1.474 11 residues pruned to eliminate duplicates Z: 8 14.737 1.903 0.847 0.824 0.714 0.571 CB 1.676 8 residues pruned to eliminate duplicates Z: 9 6.792 1.821 0.454 0.640 0.625 0.375 N 1.272 9 residues pruned to eliminate duplicates Z: 11 12.759 1.853 0.610 0.707 0.800 0.400 N 1.400 11 residues pruned to eliminate duplicates Z: 8 5.688 1.668 0.532 0.503 0.857 0.429 N 0.978 8 residues pruned to eliminate duplicates Z: 11 7.291 1.764 0.428 0.508 0.800 0.500 N 1.135 10 residues pruned to eliminate duplicates Z: 8 7.618 1.581 0.625 0.758 0.857 0.857 N 1.039 9 residues pruned to eliminate duplicates Z: 12 15.192 1.834 0.642 0.742 0.909 0.636 N 1.347 12 residues pruned to eliminate duplicates Z: 9 3.959 1.762 0.272 0.294 0.750 0.375 CB 1.049 Z: 6 3.547 1.740 -0.195 0.534 0.800 0.400 O 1.368 7 residues pruned to eliminate duplicates Z: 6 5.392 1.981 0.761 0.340 0.600 0.200 CB 1.372 5 residues pruned to eliminate duplicates Z: 6 13.030 1.749 0.816 0.717 1.000 0.600 CB 1.508 4 residues pruned to eliminate duplicates Z: 6 8.877 1.670 0.531 0.737 1.000 0.400 O 1.255 6 residues pruned to eliminate duplicates Z: 15 21.046 1.947 0.570 0.765 1.000 0.643 CB 1.455 14 residues pruned to eliminate duplicates Z: 14 16.847 1.998 0.519 0.690 0.846 0.615 CB 1.529 14 residues pruned to eliminate duplicates Z: 11 13.914 2.072 0.275 0.530 1.000 0.400 CB 1.616 12 residues pruned to eliminate duplicates Z: 15 16.625 2.022 0.454 0.682 0.857 0.429 CB 1.492 15 residues pruned to eliminate duplicates Z: 17 10.773 1.801 0.336 0.418 0.875 0.438 CB 1.393 17 residues pruned to eliminate duplicates Z: 16 18.995 1.962 0.693 0.674 0.867 0.533 CB 1.451 16 residues pruned to eliminate duplicates Z: 15 16.089 1.923 0.546 0.729 0.929 0.643 CB 1.268 14 residues pruned to eliminate duplicates Z: 15 18.223 1.964 0.482 0.711 0.929 0.500 CB 1.488 15 residues pruned to eliminate duplicates Z: 14 12.550 1.896 0.463 0.727 0.846 0.538 CB 1.209 14 residues pruned to eliminate duplicates Z: 17 19.015 1.930 0.624 0.649 0.875 0.562 CB 1.508 17 residues pruned to eliminate duplicates Z: 6 2.545 1.533 0.590 0.286 0.600 0.200 O 0.990 6 residues pruned to eliminate duplicates Z: 14 21.051 2.110 0.473 0.724 0.923 0.538 CB 1.661 14 residues pruned to eliminate duplicates Z: 13 9.778 2.058 0.237 0.510 0.750 0.583 CB 1.464 13 residues pruned to eliminate duplicates Z: 9 3.400 1.548 0.578 0.458 0.625 0.250 N 0.822 Z: 8 4.935 1.539 0.487 0.662 0.857 0.429 CB 0.818 7 residues pruned to eliminate duplicates Z: 7 3.793 1.332 0.704 0.578 0.833 0.000 CB 0.759 7 residues pruned to eliminate duplicates Z: 6 3.514 1.659 0.330 0.277 0.800 0.200 CB 1.146 6 residues pruned to eliminate duplicates Z: 6 3.082 1.653 0.614 0.306 0.600 0.400 N 1.068 6 residues pruned to eliminate duplicates Z: 8 11.924 2.141 0.705 0.630 1.000 0.286 CB 1.093 9 residues pruned to eliminate duplicates Z: 10 11.656 2.036 0.734 0.766 0.778 0.556 CB 1.118 9 residues pruned to eliminate duplicates Z: 11 6.832 1.737 0.625 0.675 0.900 0.600 CB 0.724 8 residues pruned to eliminate duplicates Z: 11 16.153 1.991 0.638 0.812 0.900 0.600 CB 1.326 19 residues pruned to eliminate duplicates Z: 11 14.088 2.030 0.549 0.802 1.000 0.700 CB 1.088 11 residues pruned to eliminate duplicates Z: 8 8.033 2.070 0.674 0.704 0.571 0.143 CB 1.273 8 residues pruned to eliminate duplicates Z: 10 16.190 2.082 0.812 0.805 0.889 0.333 CB 1.233 10 residues pruned to eliminate duplicates Z: 9 9.099 2.029 0.683 0.739 0.625 0.250 CB 1.216 9 residues pruned to eliminate duplicates Z: 12 10.939 2.001 0.699 0.717 0.727 0.545 CB 1.095 12 residues pruned to eliminate duplicates 541 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 8 E: 10 F: 9 G: 11 H: 13 I: 7 J: 16 K: 6 L: 16 M: 10 N: 10 O: 13 P: 12 Q: 30 R: 23 S: 15 T: 22 U: 28 V: 16 W: 41 X: 15 Y: 14 Z: 24 Z: 13 Z: 24 Z: 18 Z: 23 Z: 13 Z: 12 Z: 11 Z: 15 Z: 10 Z: 11 CC for partial structure against native data = 19.74 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.518, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.582, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.630, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.629, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.626, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4234 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 914 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 27.270 2.056 0.879 0.898 1.000 1.000 CB 1.597 B: 12 25.571 2.031 0.488 0.891 1.000 1.000 CB 1.834 11 residues pruned to eliminate duplicates C: 13 15.441 1.844 0.392 0.815 0.917 0.833 O 1.440 13 residues pruned to eliminate duplicates D: 11 20.667 1.959 0.467 0.851 1.000 0.900 N 1.683 11 residues pruned to eliminate duplicates E: 8 15.038 1.938 0.736 0.805 0.857 0.857 N 1.511 F: 11 22.922 2.034 0.476 0.868 1.000 1.000 O 1.765 11 residues pruned to eliminate duplicates G: 6 15.458 2.151 0.440 0.861 1.000 0.800 CB 1.641 6 residues pruned to eliminate duplicates H: 12 16.349 2.012 0.416 0.718 1.000 0.455 CB 1.420 I: 10 14.727 1.786 0.445 0.852 1.000 0.778 CB 1.408 J: 10 15.317 1.956 0.469 0.785 1.000 0.444 CB 1.383 8 residues pruned to eliminate duplicates K: 12 17.376 1.806 0.569 0.797 1.000 0.545 N 1.425 L: 11 23.768 1.994 0.559 0.917 1.000 1.000 N 1.706 11 residues pruned to eliminate duplicates M: 13 13.092 2.008 0.205 0.567 1.000 0.500 CB 1.464 N: 12 9.624 1.828 0.325 0.755 0.818 0.727 CB 1.166 O: 12 11.022 1.832 0.611 0.873 0.818 0.364 CB 1.003 P: 10 9.446 1.729 0.905 0.849 0.778 0.667 CB 0.911 10 residues pruned to eliminate duplicates Q: 13 7.933 1.948 0.041 0.421 0.917 0.667 CB 1.339 13 residues pruned to eliminate duplicates R: 9 8.139 1.923 0.115 0.852 1.000 0.875 CB 0.993 S: 11 4.273 1.802 0.048 0.338 0.700 0.500 CB 1.220 T: 6 11.358 1.914 0.346 0.859 1.000 0.600 CB 1.451 U: 7 4.181 1.956 -0.052 0.787 0.833 0.667 CB 0.858 V: 8 7.278 2.095 0.187 0.889 1.000 0.857 CB 0.797 W: 13 8.316 1.997 0.303 0.507 0.750 0.500 CB 1.221 X: 6 2.563 1.733 0.394 0.318 0.600 0.400 CB 0.966 Y: 14 16.175 1.967 0.694 0.532 0.923 0.538 N 1.413 14 residues pruned to eliminate duplicates Z: 8 11.898 1.868 0.687 0.861 0.857 0.857 CB 1.223 Z: 13 8.470 1.983 0.062 0.468 0.917 0.583 CB 1.308 13 residues pruned to eliminate duplicates Z: 9 2.889 1.716 0.208 0.239 0.750 0.250 CB 0.889 Z: 6 9.749 1.933 0.790 0.818 1.000 0.600 CB 0.956 Z: 10 5.654 1.766 0.241 0.515 0.889 0.333 CB 0.953 Z: 11 14.842 1.769 0.500 0.877 1.000 0.900 CB 1.285 11 residues pruned to eliminate duplicates Z: 10 10.753 1.887 0.456 0.719 0.889 0.778 CB 1.204 Z: 6 4.559 1.815 0.277 0.839 0.800 0.800 CB 0.822 Z: 7 6.326 1.694 1.033 0.246 0.833 0.500 CB 1.207 Z: 6 9.325 1.777 0.807 0.785 0.800 0.800 CB 1.264 Z: 15 11.449 1.720 0.451 0.872 0.929 0.571 CB 0.963 13 residues pruned to eliminate duplicates Z: 8 6.202 1.635 0.638 0.689 0.714 0.429 CB 1.031 Z: 9 15.485 2.006 0.317 0.863 1.000 1.000 O 1.521 9 residues pruned to eliminate duplicates Z: 20 5.832 1.880 0.080 0.493 0.895 0.526 CB 0.742 Z: 8 7.205 1.852 -0.140 0.810 1.000 0.571 CB 1.305 8 residues pruned to eliminate duplicates Z: 8 7.024 1.967 0.317 0.459 0.714 0.429 N 1.497 Z: 12 8.026 1.572 0.392 0.751 0.727 0.636 CB 1.215 Z: 14 16.325 1.939 0.281 0.884 1.000 0.923 CB 1.316 14 residues pruned to eliminate duplicates Z: 7 14.059 2.053 0.407 0.871 1.000 1.000 CB 1.449 Z: 9 5.273 1.765 0.497 0.620 0.625 0.625 CB 1.008 7 residues pruned to eliminate duplicates Z: 6 4.853 1.875 0.449 0.295 0.800 0.600 CB 1.257 Z: 7 8.063 2.085 0.371 0.899 1.000 0.833 CB 0.823 8 residues pruned to eliminate duplicates Z: 11 12.757 1.924 0.286 0.767 0.900 0.500 CB 1.430 11 residues pruned to eliminate duplicates Z: 7 4.351 1.736 0.319 0.463 0.667 0.500 O 1.209 7 residues pruned to eliminate duplicates Z: 9 3.337 1.574 0.773 0.216 0.500 0.125 N 1.181 Z: 14 16.844 1.965 0.202 0.828 0.923 0.692 O 1.614 Z: 7 5.164 1.888 1.103 0.786 0.833 0.333 CB 0.495 7 residues pruned to eliminate duplicates Z: 7 16.014 1.751 1.004 0.839 1.000 0.667 N 1.391 7 residues pruned to eliminate duplicates Z: 9 4.661 1.649 0.687 0.591 0.750 0.500 CB 0.724 Z: 7 8.074 1.877 0.635 0.763 0.833 0.667 CB 1.020 Z: 6 6.163 1.963 0.048 0.578 0.800 0.600 N 1.554 Z: 13 12.659 1.786 0.635 0.823 0.833 0.667 N 1.135 Z: 8 10.799 1.819 0.294 0.850 1.000 0.714 CB 1.285 Z: 19 15.472 1.931 0.582 0.501 0.833 0.556 CB 1.431 7 residues pruned to eliminate duplicates Z: 15 5.760 1.667 0.207 0.299 0.857 0.429 CB 1.117 Z: 17 5.006 1.539 0.225 0.285 0.812 0.500 CB 1.041 9 residues pruned to eliminate duplicates Z: 6 5.673 1.933 0.334 0.549 1.000 0.800 CB 0.938 6 residues pruned to eliminate duplicates Z: 13 6.751 1.993 -0.063 0.315 0.917 0.583 CB 1.396 13 residues pruned to eliminate duplicates Z: 9 6.863 2.018 0.088 0.381 1.000 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 25 17.019 1.931 0.557 0.583 0.958 0.625 CB 1.113 17 residues pruned to eliminate duplicates Z: 11 12.858 2.107 0.161 0.562 1.000 0.700 CB 1.565 11 residues pruned to eliminate duplicates Z: 11 10.171 2.088 0.245 0.525 0.900 0.700 CB 1.342 Z: 6 6.341 2.038 -0.129 0.834 1.000 0.600 CB 1.198 6 residues pruned to eliminate duplicates Z: 24 6.945 1.712 0.182 0.368 0.826 0.609 CB 0.998 10 residues pruned to eliminate duplicates Z: 10 10.626 1.874 0.379 0.851 0.778 0.667 CB 1.304 10 residues pruned to eliminate duplicates Z: 12 25.814 2.012 0.812 0.837 0.909 0.727 N 1.756 12 residues pruned to eliminate duplicates Z: 12 7.344 1.810 0.322 0.432 0.727 0.364 CB 1.365 Z: 13 11.386 1.936 0.162 0.831 0.833 0.583 CB 1.317 13 residues pruned to eliminate duplicates Z: 10 6.236 1.878 0.194 0.501 0.778 0.667 CB 1.191 9 residues pruned to eliminate duplicates Z: 14 18.685 1.880 0.476 0.834 0.923 0.769 N 1.517 13 residues pruned to eliminate duplicates Z: 17 17.271 1.770 0.417 0.739 0.938 0.625 N 1.482 15 residues pruned to eliminate duplicates Z: 15 12.672 1.805 0.262 0.871 0.929 0.786 O 1.169 15 residues pruned to eliminate duplicates Z: 7 8.018 2.003 0.182 0.851 1.000 1.000 CB 1.023 Z: 6 4.831 1.701 0.360 0.343 0.800 0.600 CA 1.385 Z: 8 4.771 1.536 0.655 0.497 0.857 0.429 CB 0.830 Z: 9 4.269 1.615 0.230 0.319 0.750 0.500 N 1.237 Z: 13 14.427 1.864 0.295 0.928 1.000 0.917 CB 1.208 11 residues pruned to eliminate duplicates Z: 13 9.277 1.990 0.161 0.465 1.000 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 6 3.577 1.684 0.209 0.372 0.800 0.800 CB 1.126 Z: 6 6.629 2.007 0.644 0.785 1.000 0.600 CB 0.699 6 residues pruned to eliminate duplicates Z: 12 12.118 1.660 0.674 0.784 0.909 0.727 O 1.127 12 residues pruned to eliminate duplicates Z: 12 10.087 1.739 0.513 0.574 0.818 0.636 O 1.316 12 residues pruned to eliminate duplicates Z: 10 2.523 1.391 0.227 0.188 0.667 0.333 N 1.074 Z: 10 5.426 1.802 0.157 0.584 0.778 0.444 CB 1.029 Z: 7 4.650 1.522 0.785 0.399 0.667 0.500 N 1.166 Z: 6 3.483 1.986 0.225 0.496 0.600 0.600 CB 1.072 Z: 10 9.580 1.796 0.219 0.611 1.000 0.444 CB 1.313 10 residues pruned to eliminate duplicates Z: 12 9.134 1.772 0.468 0.547 0.818 0.818 CB 1.236 12 residues pruned to eliminate duplicates Z: 6 7.173 1.999 0.377 0.806 1.000 1.000 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 14.647 2.219 0.323 0.792 1.000 0.500 CB 1.577 8 residues pruned to eliminate duplicates Z: 7 9.520 2.074 0.504 0.723 0.833 0.667 CB 1.223 6 residues pruned to eliminate duplicates Z: 6 6.365 1.983 0.661 0.796 0.800 0.800 CB 0.834 6 residues pruned to eliminate duplicates Z: 12 20.518 1.948 0.534 0.798 1.000 0.636 CB 1.595 12 residues pruned to eliminate duplicates Z: 11 13.803 2.122 0.311 0.670 1.000 0.700 CB 1.340 11 residues pruned to eliminate duplicates Z: 7 7.710 1.864 0.287 0.716 1.000 0.667 CB 1.079 Z: 9 9.355 1.992 0.000 0.625 1.000 0.750 CB 1.475 9 residues pruned to eliminate duplicates Z: 20 9.341 1.967 0.091 0.562 0.895 0.474 CB 1.052 20 residues pruned to eliminate duplicates Z: 6 2.477 1.444 0.458 0.340 0.600 0.400 O 1.044 Z: 14 16.590 1.846 0.337 0.891 1.000 0.846 CB 1.341 8 residues pruned to eliminate duplicates Z: 14 15.764 1.899 0.486 0.799 0.846 0.692 N 1.410 14 residues pruned to eliminate duplicates Z: 16 10.949 1.796 0.195 0.790 0.867 0.733 CB 1.178 Z: 24 14.047 1.844 0.341 0.624 0.783 0.522 CB 1.346 14 residues pruned to eliminate duplicates Z: 13 9.185 1.839 0.305 0.687 1.000 0.667 CB 0.931 Z: 8 10.815 1.917 0.477 0.595 0.857 0.857 CB 1.538 8 residues pruned to eliminate duplicates Z: 9 6.389 1.883 0.268 0.284 1.000 0.625 CB 1.206 6 1.987 1.490 0.601 0.429 0.400 0.400 CB 1.002 ? Z: 9 4.563 1.796 0.111 0.356 0.875 0.375 CB 1.079 Z: 15 8.652 1.725 0.460 0.779 0.857 0.571 CB 0.838 15 residues pruned to eliminate duplicates Z: 11 11.863 1.944 0.460 0.516 0.900 0.600 CB 1.445 11 residues pruned to eliminate duplicates Z: 6 4.945 1.938 0.351 0.575 0.800 0.400 CB 0.981 Z: 8 3.880 1.558 0.270 0.437 0.571 0.286 N 1.385 Z: 9 4.078 1.964 -0.041 0.874 1.000 0.750 CB 0.557 Z: 10 10.567 1.843 0.370 0.822 1.000 0.889 CB 1.055 Z: 8 2.518 1.579 0.283 0.320 0.571 0.286 CB 1.002 Z: 9 7.002 1.754 0.374 0.715 0.875 0.625 CB 0.966 8 residues pruned to eliminate duplicates Z: 14 16.594 1.863 0.596 0.750 0.923 0.462 CB 1.342 21 residues pruned to eliminate duplicates Z: 8 6.344 1.915 0.148 0.455 0.857 0.571 CB 1.332 6 residues pruned to eliminate duplicates Z: 8 9.489 1.699 0.231 0.834 1.000 0.857 CB 1.285 Z: 9 8.089 2.034 0.426 0.870 1.000 0.875 CB 0.720 7 residues pruned to eliminate duplicates Z: 6 7.195 1.857 0.251 0.460 1.000 0.600 CB 1.444 Z: 7 6.098 1.712 0.843 0.409 0.833 0.333 CB 1.042 Z: 17 12.673 1.929 0.364 0.440 0.812 0.375 N 1.576 17 residues pruned to eliminate duplicates Z: 7 3.236 1.817 0.185 0.315 0.667 0.667 CB 1.130 Z: 7 7.636 1.937 0.311 0.700 0.833 0.500 CB 1.228 7 residues pruned to eliminate duplicates Z: 10 5.704 1.734 0.503 0.610 0.556 0.444 CB 1.184 Z: 14 11.247 1.957 0.259 0.485 0.923 0.462 CB 1.392 14 residues pruned to eliminate duplicates Z: 8 5.100 1.763 0.397 0.604 0.714 0.429 CB 0.992 8 residues pruned to eliminate duplicates Z: 6 3.908 1.274 0.318 0.756 0.800 0.800 O 1.036 Z: 7 2.682 1.490 0.226 0.494 0.500 0.500 N 1.206 Z: 10 6.420 1.820 0.032 0.762 0.889 0.778 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 2.010 1.390 0.393 0.436 0.800 0.600 CB 0.620 Z: 7 3.973 1.963 0.100 0.854 1.000 1.000 CB 0.555 Z: 7 3.573 1.476 0.018 0.371 0.833 0.333 O 1.338 Z: 7 2.672 1.606 0.828 0.244 0.667 0.500 CB 0.750 Z: 7 3.435 1.555 0.219 0.544 0.833 0.833 CB 0.850 Z: 8 16.032 2.002 0.530 0.851 1.000 1.000 CB 1.464 8 residues pruned to eliminate duplicates Z: 20 12.905 1.890 0.126 0.447 0.947 0.474 N 1.551 20 residues pruned to eliminate duplicates Z: 13 4.071 1.601 0.452 0.290 0.667 0.417 CB 0.960 6 residues pruned to eliminate duplicates Z: 7 2.224 1.511 0.507 0.249 0.500 0.500 CB 1.064 7 residues pruned to eliminate duplicates Z: 8 3.494 1.378 0.278 0.274 0.857 0.429 N 1.131 Z: 8 5.619 1.641 0.061 0.525 1.000 0.429 N 1.189 Z: 16 6.604 1.825 0.125 0.326 0.733 0.467 CB 1.372 11 residues pruned to eliminate duplicates Z: 9 5.182 1.629 0.258 0.485 0.750 0.375 CB 1.210 9 residues pruned to eliminate duplicates Z: 13 5.663 1.836 0.239 0.383 0.833 0.417 CB 0.976 13 residues pruned to eliminate duplicates Z: 11 11.418 1.634 0.617 0.755 1.000 0.700 CB 1.088 11 residues pruned to eliminate duplicates Z: 15 13.556 1.849 0.391 0.757 0.857 0.571 CB 1.307 15 residues pruned to eliminate duplicates Z: 6 3.631 1.669 0.914 0.290 0.600 0.600 N 1.073 Z: 10 3.789 1.821 0.102 0.356 0.667 0.333 CB 1.103 Z: 13 10.719 1.786 0.525 0.864 0.833 0.667 CB 1.000 Z: 6 3.468 1.450 0.294 0.412 0.800 0.400 CB 1.133 Z: 11 11.039 2.002 0.557 0.681 0.800 0.700 CB 1.185 11 residues pruned to eliminate duplicates Z: 8 6.080 1.787 0.252 0.479 1.000 0.429 N 1.049 Z: 7 3.359 1.257 0.658 0.308 0.833 0.333 C 0.977 Z: 6 2.961 1.533 0.431 0.439 0.600 0.400 N 1.072 Z: 10 9.761 1.791 0.366 0.762 1.000 0.889 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 15.998 1.971 0.246 0.898 1.000 1.000 CB 1.553 10 residues pruned to eliminate duplicates Z: 7 6.089 1.869 0.190 0.710 1.000 0.667 CB 0.924 7 residues pruned to eliminate duplicates Z: 18 10.299 1.982 0.236 0.466 0.941 0.353 CB 1.122 19 residues pruned to eliminate duplicates Z: 12 12.255 1.919 0.294 0.803 0.818 0.636 CB 1.395 12 residues pruned to eliminate duplicates Z: 21 9.920 1.735 0.307 0.510 0.850 0.600 CB 1.139 21 residues pruned to eliminate duplicates Z: 6 5.921 1.787 0.033 0.549 1.000 0.400 N 1.368 6 residues pruned to eliminate duplicates Z: 13 5.444 1.690 0.505 0.300 0.750 0.417 CB 1.029 10 residues pruned to eliminate duplicates Z: 11 3.303 1.513 0.187 0.315 0.800 0.300 CB 0.891 Z: 14 5.566 1.630 0.128 0.613 0.923 0.615 CB 0.817 Z: 10 7.424 1.673 0.340 0.753 0.889 0.667 CB 0.991 9 residues pruned to eliminate duplicates Z: 7 4.565 1.782 0.041 0.634 0.833 0.500 CB 1.064 7 residues pruned to eliminate duplicates Z: 15 7.947 1.708 0.331 0.525 0.857 0.714 CB 1.064 7 residues pruned to eliminate duplicates Z: 7 2.187 1.605 0.210 0.468 0.500 0.500 CB 0.950 Z: 12 8.766 2.033 0.061 0.476 1.000 0.455 CB 1.254 12 residues pruned to eliminate duplicates Z: 15 19.826 1.751 0.963 0.798 0.857 0.643 CB 1.386 13 residues pruned to eliminate duplicates Z: 6 2.846 1.561 0.294 0.343 0.800 0.400 CB 0.934 Z: 10 6.462 1.838 0.262 0.714 0.889 0.667 CB 0.860 10 residues pruned to eliminate duplicates Z: 13 10.820 2.022 0.362 0.471 0.833 0.500 CB 1.402 13 residues pruned to eliminate duplicates Z: 7 2.337 1.341 0.095 0.400 0.833 0.833 N 0.866 Z: 8 12.938 2.108 0.501 0.715 0.857 0.714 CB 1.484 5 residues pruned to eliminate duplicates Z: 14 10.401 1.884 0.188 0.742 0.923 0.769 CB 1.124 25 residues pruned to eliminate duplicates Z: 13 18.645 2.046 0.479 0.646 0.917 0.750 N 1.692 11 residues pruned to eliminate duplicates Z: 8 5.199 1.359 0.319 0.835 0.857 0.857 CB 0.958 Z: 8 3.280 1.610 0.208 0.374 0.714 0.429 CB 1.021 Z: 8 4.096 1.632 0.384 0.390 0.714 0.286 CB 1.078 8 residues pruned to eliminate duplicates Z: 6 4.594 1.945 0.088 0.542 0.800 0.400 CB 1.165 5 residues pruned to eliminate duplicates Z: 6 2.399 1.620 0.004 0.364 0.600 0.400 N 1.272 5 residues pruned to eliminate duplicates Z: 6 5.659 1.729 0.298 0.623 0.800 0.800 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 4.783 1.803 0.434 0.350 0.600 0.600 N 1.623 6 1.995 1.310 0.062 0.294 0.800 0.400 O 1.010 ? Z: 13 8.630 1.724 0.111 0.656 0.833 0.667 CB 1.351 12 residues pruned to eliminate duplicates Z: 7 2.982 1.319 0.726 0.416 0.667 0.667 N 0.876 Z: 10 14.347 1.827 0.448 0.755 1.000 0.556 CB 1.440 Z: 14 16.214 1.807 0.564 0.905 1.000 0.769 CB 1.132 12 residues pruned to eliminate duplicates Z: 8 4.370 1.449 0.581 0.387 0.714 0.429 CB 1.137 Z: 11 8.289 1.749 0.292 0.391 0.800 0.500 N 1.627 Z: 8 3.191 1.553 0.388 0.149 0.714 0.571 CB 1.207 Z: 27 13.549 1.893 0.232 0.503 0.885 0.500 CB 1.284 27 residues pruned to eliminate duplicates Z: 8 4.305 1.908 -0.035 0.305 0.857 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 7 3.878 1.312 0.208 0.467 1.000 0.333 CB 1.032 Z: 14 5.153 1.591 0.081 0.364 0.769 0.385 CB 1.250 14 residues pruned to eliminate duplicates Z: 6 4.421 1.500 0.390 0.277 1.000 0.400 CB 1.220 Z: 7 2.290 1.456 0.652 0.418 0.833 0.500 CB 0.508 Z: 15 8.343 1.828 0.534 0.342 0.929 0.571 CB 1.017 15 residues pruned to eliminate duplicates Z: 6 2.554 1.725 -0.078 0.317 0.800 0.600 CB 1.099 8 1.792 1.299 -0.123 0.777 0.571 0.429 O 0.814 ? Z: 8 4.252 1.861 0.192 0.399 0.571 0.286 CB 1.410 Z: 7 3.802 1.414 0.048 0.615 0.833 0.667 CB 1.128 Z: 8 10.453 1.626 0.762 0.483 1.000 0.286 CB 1.402 7 residues pruned to eliminate duplicates Z: 9 5.921 1.858 0.228 0.746 1.000 0.375 CB 0.736 9 residues pruned to eliminate duplicates Z: 6 5.142 1.691 0.079 0.560 1.000 0.600 CB 1.189 Z: 8 2.241 1.316 0.363 0.216 0.714 0.429 CB 0.923 Z: 10 6.876 1.372 0.270 0.792 1.000 0.778 O 1.018 9 residues pruned to eliminate duplicates Z: 6 5.978 1.866 -0.223 0.788 1.000 0.600 CB 1.431 6 residues pruned to eliminate duplicates Z: 7 2.194 1.387 0.472 0.443 0.667 0.333 CB 0.697 Z: 6 7.436 1.686 0.189 0.832 1.000 0.800 O 1.245 5 residues pruned to eliminate duplicates Z: 13 21.347 1.897 0.742 0.816 0.917 0.750 CB 1.546 13 residues pruned to eliminate duplicates Z: 7 2.760 1.510 0.192 0.239 0.833 0.833 O 1.017 Z: 14 10.307 1.784 0.434 0.775 0.846 0.615 CB 1.036 14 residues pruned to eliminate duplicates Z: 11 9.566 1.624 0.558 0.646 0.800 0.400 N 1.304 11 residues pruned to eliminate duplicates Z: 6 4.064 1.419 0.526 0.423 1.000 0.400 CB 0.909 Z: 6 2.337 1.453 0.017 0.621 0.800 0.400 CB 0.789 Z: 11 16.591 2.049 0.550 0.762 1.000 0.900 CB 1.309 11 residues pruned to eliminate duplicates Z: 8 4.424 1.722 0.695 0.525 0.571 0.286 N 0.979 Z: 12 6.281 1.944 0.175 0.268 0.818 0.273 CB 1.320 12 residues pruned to eliminate duplicates Z: 7 8.161 1.762 0.334 0.739 1.000 0.833 CB 1.144 Z: 10 8.058 1.877 0.344 0.516 1.000 0.667 CB 1.049 9 residues pruned to eliminate duplicates Z: 7 3.065 1.621 0.210 0.584 1.000 0.333 N 0.588 Z: 10 9.100 1.863 0.334 0.726 1.000 0.556 CB 0.995 10 residues pruned to eliminate duplicates Z: 10 11.507 1.884 0.374 0.787 1.000 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 7 2.283 1.435 0.234 0.366 0.667 0.333 CB 0.912 Z: 6 2.414 1.785 0.081 0.299 0.600 0.400 CA 1.167 Z: 9 6.224 1.887 0.120 0.893 1.000 0.750 CB 0.748 6 1.516 1.207 -0.033 0.423 0.800 0.600 CB 0.787 ? Z: 6 6.084 2.022 -0.089 0.782 1.000 0.800 CB 1.153 Z: 6 2.019 1.348 0.593 0.557 0.800 0.800 CB 0.497 Z: 17 12.152 1.863 0.491 0.572 0.812 0.500 CB 1.255 17 residues pruned to eliminate duplicates Z: 8 3.594 1.645 0.138 0.509 0.714 0.429 CB 1.008 Z: 11 3.565 1.583 0.209 0.403 0.700 0.500 CB 0.933 Z: 6 3.260 1.155 0.746 0.692 0.800 0.600 O 0.758 Z: 6 5.023 1.604 0.341 0.455 0.800 0.600 CB 1.367 6 residues pruned to eliminate duplicates Z: 14 7.917 1.749 0.688 0.392 0.769 0.385 CB 1.085 25 residues pruned to eliminate duplicates Z: 9 7.777 1.908 0.295 0.904 1.000 0.875 CB 0.793 9 residues pruned to eliminate duplicates Z: 11 7.953 1.892 0.079 0.616 0.800 0.400 CB 1.381 11 residues pruned to eliminate duplicates Z: 7 6.476 1.482 0.415 0.696 1.000 0.667 CB 1.054 Z: 6 2.163 1.008 0.295 0.712 1.000 0.800 N 0.611 Z: 25 15.054 1.883 0.402 0.587 0.958 0.750 CB 1.118 25 residues pruned to eliminate duplicates Z: 6 4.767 1.735 0.342 0.479 0.800 0.600 CB 1.169 Z: 8 3.753 1.537 0.081 0.529 0.714 0.429 CB 1.161 Z: 11 5.198 1.727 0.513 0.302 0.700 0.600 N 1.120 6 1.675 1.426 0.279 0.407 0.800 0.400 CB 0.566 ? Z: 6 2.876 1.408 0.304 0.507 0.800 0.800 CB 0.870 6 residues pruned to eliminate duplicates Z: 10 4.397 1.637 0.186 0.401 0.778 0.556 CB 1.078 Z: 8 4.106 1.583 0.502 0.719 0.571 0.429 CB 0.937 Z: 6 11.578 1.746 0.699 0.680 1.000 0.600 N 1.480 Z: 6 2.530 1.391 0.959 0.358 0.800 0.600 CB 0.605 Z: 12 12.417 1.875 0.394 0.512 0.909 0.364 N 1.556 12 residues pruned to eliminate duplicates Z: 10 5.977 1.698 0.762 0.409 1.000 0.333 CB 0.733 Z: 13 7.907 1.995 -0.016 0.448 0.833 0.583 CB 1.473 19 residues pruned to eliminate duplicates 8 1.720 1.381 0.124 0.196 0.571 0.429 O 1.054 ? Z: 7 5.247 1.676 0.682 0.682 0.833 0.333 CB 0.771 7 residues pruned to eliminate duplicates Z: 6 6.041 1.146 0.983 0.798 1.000 1.000 CB 0.916 Z: 16 19.710 1.775 0.613 0.798 0.933 0.733 N 1.467 17 residues pruned to eliminate duplicates Z: 12 2.530 1.662 0.063 0.226 0.636 0.182 CB 0.935 12 residues pruned to eliminate duplicates 6 1.229 1.563 -0.194 0.181 0.600 0.200 O 1.068 ? Z: 10 4.401 1.518 0.241 0.435 0.778 0.667 N 1.071 10 residues pruned to eliminate duplicates Z: 8 5.372 1.576 0.200 0.582 1.000 0.714 CB 0.992 Z: 6 4.634 1.628 0.825 0.386 0.800 0.400 N 0.984 Z: 6 5.240 1.516 0.747 0.454 0.800 0.400 O 1.159 Z: 9 4.332 1.771 0.443 0.588 0.625 0.375 CB 0.881 9 residues pruned to eliminate duplicates Z: 11 5.440 1.627 0.258 0.459 0.800 0.700 CB 1.095 Z: 7 9.075 1.837 0.423 0.618 1.000 0.167 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 3.073 1.384 0.407 0.688 0.800 0.400 CB 0.742 Z: 9 7.269 1.571 0.382 0.751 0.750 0.500 CB 1.262 8 residues pruned to eliminate duplicates Z: 6 4.420 1.644 0.165 0.369 0.800 0.400 CA 1.486 8 residues pruned to eliminate duplicates Z: 9 3.523 1.696 0.804 0.781 0.875 0.750 CB 0.363 9 residues pruned to eliminate duplicates Z: 6 4.715 1.379 0.519 0.408 1.000 0.600 N 1.108 Z: 12 3.673 1.439 0.355 0.238 0.636 0.364 CB 1.209 12 residues pruned to eliminate duplicates Z: 6 3.895 1.596 0.032 0.868 1.000 1.000 CB 0.773 6 1.587 1.300 0.585 0.255 0.600 0.200 N 0.760 ? Z: 7 3.696 1.626 0.169 0.263 1.000 0.833 CB 1.041 Z: 11 6.858 1.725 0.353 0.366 0.900 0.500 CB 1.192 11 residues pruned to eliminate duplicates Z: 7 4.362 1.731 0.457 0.527 0.667 0.500 CB 1.031 7 residues pruned to eliminate duplicates Z: 8 3.203 1.383 0.913 0.379 0.571 0.429 N 0.911 8 residues pruned to eliminate duplicates Z: 8 5.300 1.458 0.558 0.462 0.857 0.429 N 1.069 Z: 9 5.506 1.572 0.272 0.477 0.875 0.500 CB 1.138 6 1.823 1.521 0.184 0.243 0.800 0.600 CB 0.762 ? Z: 11 6.882 1.564 0.295 0.470 0.800 0.400 CB 1.385 Z: 12 11.465 1.875 0.521 0.621 0.818 0.545 CB 1.322 13 residues pruned to eliminate duplicates Z: 9 6.861 1.586 0.501 0.747 0.750 0.750 CB 1.089 9 residues pruned to eliminate duplicates Z: 11 10.625 1.867 0.478 0.662 0.900 0.600 CB 1.165 21 residues pruned to eliminate duplicates Z: 13 6.590 1.762 0.486 0.425 0.750 0.417 CB 1.047 11 residues pruned to eliminate duplicates Z: 9 2.865 1.660 0.352 0.411 0.875 0.125 CB 0.566 8 1.897 1.354 0.231 0.406 0.571 0.571 CB 0.830 ? Z: 7 5.779 1.689 0.490 0.692 0.833 0.667 CB 0.944 Z: 6 9.147 2.103 0.656 0.882 1.000 0.800 CB 0.849 6 residues pruned to eliminate duplicates Z: 10 7.889 1.644 0.230 0.677 1.000 0.667 CB 1.105 13 residues pruned to eliminate duplicates Z: 10 11.690 1.861 0.352 0.868 0.889 0.667 CB 1.273 10 residues pruned to eliminate duplicates Z: 8 3.200 1.447 0.844 0.733 0.714 0.714 CB 0.515 Z: 9 4.611 1.751 0.364 0.257 0.875 0.500 CB 1.031 6 1.629 1.366 0.505 0.206 0.600 0.600 CB 0.836 ? Z: 6 2.458 1.126 0.377 0.566 0.800 0.600 N 0.831 Z: 7 3.770 1.458 0.117 0.334 1.000 0.500 CB 1.134 Using tripeptides from previous cycle as seeds Z: 6 3.114 1.729 0.452 0.215 0.600 0.400 CB 1.293 Z: 6 3.929 1.528 0.147 0.400 1.000 0.600 O 1.114 Z: 6 5.381 1.623 0.485 0.359 0.800 0.400 N 1.454 Z: 6 4.383 1.632 0.296 0.335 0.800 0.000 N 1.387 4 residues pruned to eliminate duplicates 7 1.578 1.559 0.176 0.173 0.500 0.167 CB 1.044 ? Z: 6 2.503 1.457 0.330 0.283 0.800 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 11 7.898 1.923 0.147 0.550 0.900 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 10 14.931 2.139 0.502 0.620 1.000 0.667 CB 1.383 10 residues pruned to eliminate duplicates Z: 7 4.002 1.743 0.628 0.467 0.667 0.500 CB 0.892 7 residues pruned to eliminate duplicates Z: 6 6.176 1.529 0.550 0.648 1.000 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 6 3.137 1.548 0.946 0.333 0.800 0.600 CB 0.699 Z: 6 2.390 1.399 0.392 0.453 0.800 0.400 CB 0.720 6 residues pruned to eliminate duplicates Z: 6 2.140 1.467 0.715 0.338 0.800 0.600 CB 0.567 6 residues pruned to eliminate duplicates Z: 10 4.634 1.696 0.012 0.431 0.889 0.556 CB 1.087 11 residues pruned to eliminate duplicates Z: 9 9.435 1.696 0.844 0.608 0.750 0.500 CB 1.283 9 residues pruned to eliminate duplicates Z: 11 6.715 1.521 0.809 0.641 0.800 0.600 CB 0.846 11 residues pruned to eliminate duplicates Z: 10 4.541 1.480 0.681 0.642 0.667 0.444 CB 0.800 10 residues pruned to eliminate duplicates Z: 10 7.117 1.692 0.691 0.488 0.778 0.556 CB 1.078 9 residues pruned to eliminate duplicates Z: 8 8.997 1.804 0.792 0.632 0.714 0.571 CB 1.301 9 residues pruned to eliminate duplicates Z: 8 10.188 1.539 0.653 0.792 1.000 0.857 CB 1.172 8 residues pruned to eliminate duplicates Z: 10 11.721 1.789 0.772 0.786 0.889 0.889 CB 1.078 9 residues pruned to eliminate duplicates Z: 11 8.762 1.617 0.691 0.675 0.900 0.500 CB 0.958 11 residues pruned to eliminate duplicates Z: 10 2.936 1.403 0.473 0.283 0.889 0.556 CB 0.680 Z: 10 5.809 1.474 0.506 0.648 0.667 0.556 O 1.140 10 residues pruned to eliminate duplicates Z: 7 4.462 1.621 0.193 0.607 0.667 0.667 CB 1.277 7 residues pruned to eliminate duplicates Z: 9 5.076 1.605 0.115 0.628 0.750 0.625 CB 1.184 9 residues pruned to eliminate duplicates Z: 9 3.391 1.529 0.219 0.546 0.625 0.500 N 0.984 9 residues pruned to eliminate duplicates Z: 9 6.887 1.583 0.325 0.741 0.750 0.500 CB 1.247 9 residues pruned to eliminate duplicates Z: 7 3.536 1.607 0.045 0.679 0.667 0.333 N 1.094 7 residues pruned to eliminate duplicates Z: 10 4.915 1.635 0.786 0.328 0.778 0.222 CB 0.871 Z: 12 11.039 1.862 0.292 0.711 0.909 0.455 CB 1.257 15 residues pruned to eliminate duplicates Z: 12 10.051 1.825 0.300 0.717 1.000 0.636 CB 1.050 12 residues pruned to eliminate duplicates Z: 12 9.029 1.832 0.290 0.728 0.818 0.545 CB 1.147 12 residues pruned to eliminate duplicates Z: 11 11.215 1.930 0.229 0.760 1.000 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 13 10.182 1.833 0.365 0.668 0.917 0.333 CB 1.098 13 residues pruned to eliminate duplicates Z: 12 9.916 1.906 0.300 0.660 0.909 0.273 CB 1.145 12 residues pruned to eliminate duplicates Z: 13 12.405 1.862 0.450 0.677 0.917 0.333 CB 1.229 13 residues pruned to eliminate duplicates Z: 11 8.152 1.700 0.331 0.655 0.800 0.400 CB 1.234 10 residues pruned to eliminate duplicates Z: 12 11.686 1.849 0.562 0.692 1.000 0.455 CB 1.023 12 residues pruned to eliminate duplicates Z: 11 4.338 1.814 0.290 0.437 0.700 0.500 CB 0.893 12 residues pruned to eliminate duplicates Z: 9 5.233 1.437 0.406 0.770 0.750 0.625 CB 0.961 Z: 7 3.034 1.435 0.258 0.718 0.833 0.333 CB 0.676 7 residues pruned to eliminate duplicates Z: 12 7.884 1.640 0.556 0.442 0.818 0.545 O 1.208 13 residues pruned to eliminate duplicates Z: 16 12.871 1.901 0.105 0.839 0.933 0.800 CB 1.266 15 residues pruned to eliminate duplicates Z: 13 12.335 1.845 0.305 0.803 1.000 0.750 CB 1.135 13 residues pruned to eliminate duplicates Z: 16 13.557 1.857 0.125 0.848 0.933 0.800 CB 1.331 16 residues pruned to eliminate duplicates Z: 17 16.023 1.873 0.308 0.737 0.938 0.812 CB 1.410 17 residues pruned to eliminate duplicates Z: 18 16.255 1.894 0.318 0.665 1.000 0.941 CB 1.355 18 residues pruned to eliminate duplicates Z: 13 12.372 1.856 0.350 0.652 0.917 0.750 CB 1.350 13 residues pruned to eliminate duplicates Z: 24 16.561 1.949 0.243 0.649 1.000 0.739 CB 1.240 31 residues pruned to eliminate duplicates Z: 15 16.132 1.913 0.570 0.849 0.857 0.786 CB 1.242 15 residues pruned to eliminate duplicates Z: 16 11.417 1.888 0.303 0.577 0.933 0.667 CB 1.193 16 residues pruned to eliminate duplicates Z: 16 13.645 1.905 0.439 0.549 1.000 0.600 CB 1.225 16 residues pruned to eliminate duplicates Z: 13 15.162 1.904 0.548 0.660 1.000 0.833 CB 1.280 13 residues pruned to eliminate duplicates Z: 24 14.790 1.912 0.289 0.613 0.913 0.565 CB 1.232 24 residues pruned to eliminate duplicates Z: 26 15.620 1.944 0.259 0.524 1.000 0.560 CB 1.246 26 residues pruned to eliminate duplicates Z: 24 15.400 1.927 0.313 0.610 0.957 0.783 CB 1.195 24 residues pruned to eliminate duplicates Z: 25 16.239 1.950 0.237 0.607 1.000 0.708 CB 1.242 25 residues pruned to eliminate duplicates Z: 22 13.177 1.968 0.216 0.623 0.952 0.619 CB 1.124 22 residues pruned to eliminate duplicates Z: 25 17.439 1.955 0.353 0.624 1.000 0.792 CB 1.197 25 residues pruned to eliminate duplicates Z: 26 18.835 1.922 0.440 0.601 1.000 0.760 CB 1.236 26 residues pruned to eliminate duplicates Z: 6 7.160 1.968 0.464 0.410 1.000 0.400 CB 1.221 6 residues pruned to eliminate duplicates Z: 25 17.662 1.909 0.565 0.602 0.958 0.583 CB 1.143 26 residues pruned to eliminate duplicates Z: 6 5.531 1.466 0.780 0.445 1.000 0.800 O 1.003 6 residues pruned to eliminate duplicates Z: 8 9.497 2.083 0.427 0.829 1.000 0.429 CB 0.908 8 residues pruned to eliminate duplicates Z: 25 17.861 1.965 0.581 0.635 0.958 0.833 CB 1.079 25 residues pruned to eliminate duplicates Z: 25 19.099 1.965 0.506 0.610 1.000 0.833 CB 1.186 25 residues pruned to eliminate duplicates Z: 8 5.030 1.459 0.467 0.524 1.000 0.714 CB 0.867 8 residues pruned to eliminate duplicates Z: 17 10.746 1.987 0.267 0.602 0.938 0.562 CB 1.033 16 residues pruned to eliminate duplicates Z: 6 8.605 1.782 1.004 0.443 0.800 0.600 N 1.429 6 residues pruned to eliminate duplicates Z: 14 8.316 2.004 0.267 0.411 0.923 0.462 CB 1.080 14 residues pruned to eliminate duplicates Z: 7 8.135 1.960 0.123 0.598 1.000 0.833 N 1.373 7 residues pruned to eliminate duplicates Z: 14 9.076 1.987 0.289 0.456 0.923 0.538 CB 1.114 14 residues pruned to eliminate duplicates Z: 11 9.703 1.927 0.102 0.747 1.000 0.400 CB 1.159 10 residues pruned to eliminate duplicates Z: 9 10.590 1.895 0.379 0.761 1.000 0.500 CB 1.136 9 residues pruned to eliminate duplicates Z: 12 9.173 1.737 0.310 0.769 1.000 0.818 CB 0.958 12 residues pruned to eliminate duplicates Z: 10 8.573 1.888 0.263 0.696 0.889 0.444 CB 1.127 10 residues pruned to eliminate duplicates Z: 8 6.931 1.883 0.542 0.706 0.857 0.714 CB 0.872 8 residues pruned to eliminate duplicates Z: 10 8.903 1.856 0.557 0.752 0.889 0.444 CB 0.923 10 residues pruned to eliminate duplicates Z: 12 12.590 1.933 0.600 0.728 0.909 0.545 CB 1.099 11 residues pruned to eliminate duplicates Z: 11 7.657 1.808 0.456 0.717 0.700 0.500 CB 1.079 11 residues pruned to eliminate duplicates Z: 10 12.744 1.895 0.605 0.642 1.000 0.444 CB 1.223 9 residues pruned to eliminate duplicates Z: 11 12.494 1.809 0.673 0.698 1.000 0.700 CB 1.090 11 residues pruned to eliminate duplicates Z: 12 12.493 1.899 0.318 0.773 1.000 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 11 5.950 1.493 0.379 0.615 0.900 0.600 CB 0.910 11 residues pruned to eliminate duplicates Z: 13 5.804 1.805 0.487 0.271 0.667 0.333 CB 1.214 9 residues pruned to eliminate duplicates Z: 6 3.590 1.498 0.499 0.407 0.800 0.600 O 0.985 6 residues pruned to eliminate duplicates Z: 8 9.446 2.008 0.373 0.334 1.000 0.429 N 1.553 11 residues pruned to eliminate duplicates Z: 6 2.801 1.485 0.552 0.142 0.800 0.000 O 1.058 Z: 7 6.292 1.593 0.529 0.541 1.000 0.500 CB 1.013 Z: 6 3.529 1.852 0.579 0.399 0.800 0.200 CB 0.750 13 residues pruned to eliminate duplicates Z: 12 5.423 1.871 0.127 0.428 0.818 0.273 CB 1.022 20 residues pruned to eliminate duplicates Z: 13 11.344 1.902 0.287 0.790 0.917 0.583 CB 1.131 13 residues pruned to eliminate duplicates Z: 12 10.757 2.018 0.369 0.638 0.818 0.364 CB 1.260 12 residues pruned to eliminate duplicates Z: 10 13.708 2.045 0.408 0.674 0.889 0.444 CB 1.520 10 residues pruned to eliminate duplicates Z: 14 10.020 1.928 0.251 0.629 0.846 0.615 CB 1.206 14 residues pruned to eliminate duplicates Z: 12 10.784 1.945 0.433 0.700 0.818 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 11 13.664 1.953 0.413 0.677 0.900 0.500 N 1.478 11 residues pruned to eliminate duplicates Z: 14 13.245 1.970 0.401 0.654 0.923 0.538 CB 1.249 14 residues pruned to eliminate duplicates Z: 14 13.982 2.001 0.703 0.713 0.692 0.538 CB 1.355 14 residues pruned to eliminate duplicates Z: 12 11.700 1.918 0.747 0.578 0.818 0.364 N 1.193 12 residues pruned to eliminate duplicates Z: 10 10.322 1.855 0.720 0.629 0.889 0.444 CB 1.074 10 residues pruned to eliminate duplicates Z: 17 11.170 1.910 0.599 0.565 0.750 0.438 CB 1.145 17 residues pruned to eliminate duplicates Z: 10 8.848 2.040 0.419 0.409 0.778 0.333 CB 1.441 10 residues pruned to eliminate duplicates Z: 23 12.822 1.970 0.370 0.547 0.818 0.545 CB 1.182 26 residues pruned to eliminate duplicates Z: 6 8.816 1.875 0.535 0.444 1.000 0.600 CB 1.452 6 residues pruned to eliminate duplicates Z: 15 8.225 1.898 0.406 0.382 0.786 0.357 CB 1.188 15 residues pruned to eliminate duplicates Z: 13 10.323 2.051 0.193 0.455 0.833 0.500 CB 1.531 18 residues pruned to eliminate duplicates Z: 6 3.828 1.834 0.556 0.365 0.600 0.000 CB 1.156 Z: 17 18.503 1.834 0.343 0.751 0.938 0.688 N 1.602 15 residues pruned to eliminate duplicates Z: 13 19.247 2.082 0.336 0.698 0.917 0.917 CB 1.820 13 residues pruned to eliminate duplicates Z: 16 21.079 2.109 0.371 0.657 0.933 0.733 CB 1.743 18 residues pruned to eliminate duplicates Z: 12 19.506 1.916 0.536 0.830 1.000 0.818 CB 1.502 12 residues pruned to eliminate duplicates Z: 10 17.937 2.197 0.379 0.640 1.000 0.667 N 1.731 16 residues pruned to eliminate duplicates Z: 14 21.715 1.834 0.750 0.800 1.000 0.692 CB 1.444 13 residues pruned to eliminate duplicates Z: 13 17.917 1.931 0.613 0.743 0.833 0.500 CB 1.604 13 residues pruned to eliminate duplicates Z: 16 23.140 2.100 0.669 0.659 0.867 0.600 CB 1.698 16 residues pruned to eliminate duplicates Z: 16 22.254 2.074 0.474 0.613 1.000 0.667 CB 1.690 16 residues pruned to eliminate duplicates Z: 16 21.809 2.041 0.498 0.667 0.933 0.733 CB 1.691 16 residues pruned to eliminate duplicates Z: 15 22.222 2.100 0.460 0.675 0.929 0.714 CB 1.775 15 residues pruned to eliminate duplicates Z: 8 6.706 1.926 0.333 0.427 0.857 0.286 N 1.242 Z: 19 11.368 1.749 0.417 0.502 0.889 0.278 CB 1.214 20 residues pruned to eliminate duplicates Z: 10 10.864 1.854 0.836 0.501 0.778 0.444 CB 1.366 10 residues pruned to eliminate duplicates Z: 10 10.093 1.796 0.834 0.387 0.889 0.556 CB 1.295 10 residues pruned to eliminate duplicates Z: 10 8.067 1.872 0.669 0.409 0.778 0.444 CB 1.218 10 residues pruned to eliminate duplicates Z: 10 6.840 1.911 0.297 0.410 0.778 0.444 CB 1.300 10 residues pruned to eliminate duplicates Z: 8 5.855 1.758 0.421 0.506 0.714 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 18 6.460 1.638 0.395 0.360 0.765 0.353 CB 1.042 18 residues pruned to eliminate duplicates Z: 23 8.868 1.753 0.252 0.391 0.864 0.227 CB 1.120 23 residues pruned to eliminate duplicates Z: 13 9.653 1.691 0.547 0.535 0.833 0.417 CB 1.234 13 residues pruned to eliminate duplicates Z: 9 3.010 1.406 0.569 0.332 0.750 0.125 CB 0.773 9 residues pruned to eliminate duplicates Z: 10 3.515 1.292 0.616 0.426 0.778 0.333 CB 0.779 10 residues pruned to eliminate duplicates Z: 12 7.737 1.618 0.263 0.534 0.909 0.091 N 1.215 12 residues pruned to eliminate duplicates Z: 6 6.781 1.814 0.139 0.588 1.000 0.000 CB 1.349 6 residues pruned to eliminate duplicates Z: 8 5.836 1.656 0.103 0.479 1.000 0.000 N 1.234 8 residues pruned to eliminate duplicates Z: 12 4.824 1.830 0.099 0.276 0.727 0.091 CB 1.280 12 residues pruned to eliminate duplicates Z: 6 4.870 1.823 0.083 0.440 1.000 0.000 CB 1.175 6 residues pruned to eliminate duplicates Z: 22 8.098 1.869 0.197 0.254 0.714 0.238 CB 1.467 22 residues pruned to eliminate duplicates Z: 13 15.495 2.074 0.544 0.480 0.833 0.500 CB 1.710 13 residues pruned to eliminate duplicates Z: 24 10.463 1.864 0.354 0.429 0.739 0.261 CB 1.260 24 residues pruned to eliminate duplicates Z: 22 10.672 1.840 0.348 0.372 0.762 0.333 CB 1.413 22 residues pruned to eliminate duplicates Z: 24 12.968 1.772 0.542 0.428 0.826 0.391 CB 1.290 24 residues pruned to eliminate duplicates Z: 23 11.197 1.921 0.242 0.357 0.773 0.500 CB 1.511 23 residues pruned to eliminate duplicates Z: 19 12.207 1.942 0.439 0.410 0.778 0.389 CB 1.455 19 residues pruned to eliminate duplicates Z: 13 10.312 1.990 0.345 0.434 0.750 0.417 CB 1.587 13 residues pruned to eliminate duplicates Z: 14 13.483 2.010 0.477 0.513 0.769 0.538 O 1.617 14 residues pruned to eliminate duplicates Z: 9 6.373 1.745 0.340 0.392 0.750 0.625 CB 1.440 9 residues pruned to eliminate duplicates Z: 13 12.325 1.988 0.373 0.572 0.917 0.333 CB 1.326 13 residues pruned to eliminate duplicates Z: 13 13.331 1.994 0.471 0.539 0.833 0.583 CB 1.515 13 residues pruned to eliminate duplicates Z: 9 3.520 1.638 0.555 0.373 0.625 0.125 N 0.896 9 residues pruned to eliminate duplicates Z: 19 16.810 1.944 0.418 0.623 0.889 0.722 CB 1.440 19 residues pruned to eliminate duplicates Z: 13 7.142 1.648 0.543 0.513 0.667 0.500 N 1.201 13 residues pruned to eliminate duplicates Z: 20 21.906 1.889 0.626 0.603 1.000 0.632 CB 1.483 20 residues pruned to eliminate duplicates Z: 8 6.801 1.642 0.259 0.802 1.000 0.857 CB 0.955 7 residues pruned to eliminate duplicates Z: 15 14.698 1.775 0.360 0.857 0.929 0.857 CB 1.292 16 residues pruned to eliminate duplicates Z: 15 17.836 1.826 0.448 0.859 1.000 0.857 CB 1.327 15 residues pruned to eliminate duplicates Z: 6 8.799 1.813 0.529 0.798 1.000 0.400 CB 1.094 6 residues pruned to eliminate duplicates Z: 28 13.082 1.780 0.410 0.449 0.852 0.481 CB 1.241 28 residues pruned to eliminate duplicates Z: 10 6.905 1.682 0.102 0.494 1.000 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 16 10.751 1.687 0.734 0.391 0.867 0.400 CB 1.229 15 residues pruned to eliminate duplicates Z: 15 17.037 1.736 0.675 0.815 1.000 0.643 CB 1.191 14 residues pruned to eliminate duplicates Z: 14 14.760 1.717 0.399 0.810 1.000 0.846 CB 1.301 13 residues pruned to eliminate duplicates Z: 13 14.489 1.738 0.663 0.774 0.917 0.750 CB 1.238 13 residues pruned to eliminate duplicates Z: 13 8.609 1.847 0.128 0.601 0.917 0.583 CB 1.182 13 residues pruned to eliminate duplicates Z: 13 8.860 1.736 0.275 0.497 0.917 0.500 CB 1.265 13 residues pruned to eliminate duplicates Z: 9 14.203 2.034 0.474 0.642 1.000 0.500 CB 1.467 9 residues pruned to eliminate duplicates Z: 11 10.878 1.946 0.378 0.553 0.900 0.600 CB 1.354 11 residues pruned to eliminate duplicates Z: 11 12.522 1.926 0.646 0.534 0.900 0.700 N 1.342 12 residues pruned to eliminate duplicates Z: 11 20.760 1.953 0.729 0.889 0.900 0.800 N 1.554 11 residues pruned to eliminate duplicates Z: 9 18.083 2.102 0.734 0.847 1.000 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 10 14.048 2.060 0.474 0.687 0.889 0.667 CB 1.461 10 residues pruned to eliminate duplicates Z: 8 7.864 1.860 0.238 0.524 0.857 0.000 CB 1.470 Z: 14 8.153 1.644 0.238 0.712 0.846 0.615 CB 1.083 22 residues pruned to eliminate duplicates Z: 14 10.915 1.918 0.068 0.620 0.923 0.462 CB 1.430 11 residues pruned to eliminate duplicates Z: 11 14.389 1.976 0.303 0.815 1.000 0.800 CB 1.344 11 residues pruned to eliminate duplicates Z: 11 12.966 1.975 0.275 0.740 1.000 0.800 CB 1.313 11 residues pruned to eliminate duplicates Z: 14 12.126 1.941 0.190 0.653 0.846 0.615 N 1.492 13 residues pruned to eliminate duplicates Z: 12 17.932 1.868 0.579 0.825 1.000 0.636 CB 1.384 12 residues pruned to eliminate duplicates Z: 14 10.936 1.751 0.462 0.681 0.846 0.692 CB 1.186 14 residues pruned to eliminate duplicates Z: 13 9.661 1.928 0.316 0.380 0.833 0.500 CB 1.499 13 residues pruned to eliminate duplicates Z: 9 9.632 2.011 0.128 0.674 0.875 0.375 N 1.462 9 residues pruned to eliminate duplicates Z: 13 12.546 1.905 0.294 0.693 0.917 0.583 CB 1.344 13 residues pruned to eliminate duplicates Z: 10 11.123 1.957 0.415 0.711 0.778 0.778 N 1.422 10 residues pruned to eliminate duplicates Z: 6 3.843 1.985 0.357 0.321 0.800 0.200 CB 0.971 6 residues pruned to eliminate duplicates Z: 17 12.363 1.886 0.373 0.438 0.938 0.562 CB 1.358 26 residues pruned to eliminate duplicates Z: 16 23.938 2.056 0.358 0.838 1.000 0.800 CB 1.655 15 residues pruned to eliminate duplicates Z: 14 23.863 2.009 0.375 0.907 1.000 0.923 CB 1.703 14 residues pruned to eliminate duplicates Z: 15 21.328 1.901 0.535 0.879 0.929 0.857 N 1.525 15 residues pruned to eliminate duplicates Z: 16 18.546 1.876 0.376 0.769 0.933 0.667 O 1.567 16 residues pruned to eliminate duplicates Z: 23 23.159 2.044 0.441 0.681 0.909 0.682 CB 1.562 23 residues pruned to eliminate duplicates Z: 23 17.539 1.993 0.395 0.549 0.909 0.545 CB 1.410 23 residues pruned to eliminate duplicates Z: 22 24.405 2.097 0.404 0.653 1.000 0.714 CB 1.568 22 residues pruned to eliminate duplicates Z: 16 19.713 1.960 0.487 0.786 0.867 0.733 CB 1.566 16 residues pruned to eliminate duplicates Z: 23 22.103 2.067 0.353 0.720 0.955 0.682 CB 1.447 23 residues pruned to eliminate duplicates Z: 16 20.820 1.893 0.641 0.783 0.867 0.800 CB 1.556 16 residues pruned to eliminate duplicates Z: 25 25.234 2.007 0.534 0.664 1.000 0.708 CB 1.438 24 residues pruned to eliminate duplicates Z: 16 22.153 1.883 0.619 0.783 0.933 0.733 O 1.567 16 residues pruned to eliminate duplicates Z: 24 25.784 2.061 0.506 0.683 0.957 0.696 CB 1.531 25 residues pruned to eliminate duplicates Z: 14 18.402 1.927 0.407 0.847 0.923 0.769 CB 1.513 14 residues pruned to eliminate duplicates Z: 12 9.767 2.085 0.095 0.436 1.000 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 12 11.629 2.122 0.250 0.460 1.000 0.727 CB 1.377 12 residues pruned to eliminate duplicates Z: 7 6.582 1.595 0.580 0.276 1.000 0.667 O 1.374 7 residues pruned to eliminate duplicates Z: 12 10.586 2.128 0.110 0.458 1.000 0.636 CB 1.411 12 residues pruned to eliminate duplicates Z: 13 11.297 2.050 0.063 0.555 1.000 0.750 CB 1.418 13 residues pruned to eliminate duplicates Z: 12 13.184 2.067 0.208 0.501 1.000 0.636 CB 1.590 12 residues pruned to eliminate duplicates Z: 12 10.933 1.787 0.601 0.750 0.909 0.455 CB 1.014 11 residues pruned to eliminate duplicates Z: 8 7.852 1.992 0.092 0.723 1.000 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 8 8.731 1.989 0.170 0.651 0.857 0.429 CB 1.438 8 residues pruned to eliminate duplicates Z: 11 11.597 1.931 0.484 0.562 0.900 0.400 CB 1.339 11 residues pruned to eliminate duplicates Z: 14 10.025 1.827 0.285 0.692 0.846 0.692 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 11.236 1.846 0.282 0.832 1.000 0.636 CB 1.075 12 residues pruned to eliminate duplicates Z: 8 5.176 1.877 0.146 0.491 0.714 0.286 CB 1.285 8 residues pruned to eliminate duplicates Z: 8 3.266 1.796 0.274 0.482 0.714 0.429 CB 0.770 8 residues pruned to eliminate duplicates Z: 14 5.960 1.719 0.384 0.447 0.692 0.462 CB 1.059 14 residues pruned to eliminate duplicates Z: 7 5.558 1.790 0.521 0.541 0.833 0.833 CB 0.961 7 residues pruned to eliminate duplicates Z: 13 6.334 1.812 0.182 0.674 0.750 0.500 CB 0.969 13 residues pruned to eliminate duplicates Z: 7 10.137 1.761 0.369 0.755 1.000 0.333 CB 1.367 7 residues pruned to eliminate duplicates Z: 7 8.257 1.733 0.445 0.735 0.833 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 11 6.794 1.679 0.052 0.581 1.000 0.500 N 1.125 8 residues pruned to eliminate duplicates Z: 8 5.997 1.515 0.160 0.586 1.000 0.571 CB 1.188 8 residues pruned to eliminate duplicates Z: 11 3.997 1.631 0.380 0.303 0.800 0.500 CB 0.875 9 residues pruned to eliminate duplicates Z: 19 10.897 1.665 0.162 0.719 0.833 0.611 CB 1.306 19 residues pruned to eliminate duplicates Z: 13 14.256 1.926 0.426 0.498 1.000 0.417 CB 1.501 19 residues pruned to eliminate duplicates Z: 12 18.367 1.969 0.433 0.782 1.000 0.727 CB 1.531 13 residues pruned to eliminate duplicates Z: 14 12.295 1.666 0.411 0.766 0.923 0.692 O 1.241 14 residues pruned to eliminate duplicates Z: 12 14.162 2.001 0.397 0.611 0.909 0.727 CB 1.513 12 residues pruned to eliminate duplicates Z: 11 17.035 2.004 0.534 0.629 1.000 0.500 CB 1.553 11 residues pruned to eliminate duplicates Z: 13 13.901 1.958 0.564 0.557 0.833 0.583 CB 1.487 13 residues pruned to eliminate duplicates Z: 13 11.802 1.893 0.349 0.536 0.833 0.667 CB 1.545 13 residues pruned to eliminate duplicates Z: 17 9.560 1.865 0.135 0.466 0.812 0.438 CB 1.438 17 residues pruned to eliminate duplicates Z: 11 14.143 1.852 0.362 0.804 1.000 0.700 O 1.359 12 residues pruned to eliminate duplicates Z: 18 20.191 1.769 0.577 0.780 1.000 0.647 CB 1.371 16 residues pruned to eliminate duplicates Z: 18 18.833 1.738 0.505 0.803 0.941 0.706 CB 1.425 17 residues pruned to eliminate duplicates Z: 18 15.854 1.768 0.424 0.790 0.882 0.588 CB 1.341 18 residues pruned to eliminate duplicates Z: 6 6.423 1.415 0.789 0.605 1.000 0.600 N 1.026 6 residues pruned to eliminate duplicates Z: 14 11.320 1.705 0.559 0.703 0.769 0.538 O 1.277 14 residues pruned to eliminate duplicates Z: 6 2.416 1.758 0.579 0.131 0.600 0.000 N 1.028 6 residues pruned to eliminate duplicates Z: 8 4.156 1.932 -0.073 0.369 0.714 0.429 CB 1.413 Z: 13 13.931 1.827 0.486 0.724 0.917 0.500 CB 1.320 11 residues pruned to eliminate duplicates Z: 11 15.892 1.875 0.601 0.788 1.000 0.700 CB 1.299 11 residues pruned to eliminate duplicates Z: 15 13.495 1.861 0.419 0.656 0.929 0.714 N 1.272 15 residues pruned to eliminate duplicates Z: 11 11.260 1.928 0.759 0.640 0.800 0.400 CB 1.151 11 residues pruned to eliminate duplicates Z: 21 13.230 1.802 0.355 0.625 0.850 0.600 N 1.267 21 residues pruned to eliminate duplicates Z: 20 9.297 1.810 0.317 0.501 0.842 0.316 CB 1.061 20 residues pruned to eliminate duplicates Z: 11 13.786 2.043 0.475 0.836 0.900 0.500 CB 1.204 11 residues pruned to eliminate duplicates Z: 12 14.659 2.031 0.457 0.852 0.909 0.545 CB 1.216 12 residues pruned to eliminate duplicates Z: 11 13.605 1.921 0.586 0.783 0.900 0.700 CB 1.223 11 residues pruned to eliminate duplicates Z: 14 13.871 1.943 0.397 0.603 0.923 0.538 CB 1.393 14 residues pruned to eliminate duplicates Z: 16 9.873 1.861 0.291 0.442 0.733 0.400 N 1.537 16 residues pruned to eliminate duplicates Z: 25 11.459 1.819 0.427 0.554 0.708 0.292 CB 1.207 25 residues pruned to eliminate duplicates Z: 18 13.800 1.915 0.381 0.485 0.882 0.471 CB 1.456 26 residues pruned to eliminate duplicates Z: 7 3.058 1.418 0.280 0.407 0.833 0.333 CB 0.910 Z: 8 7.673 1.521 0.759 0.590 0.857 0.286 CB 1.160 Z: 16 11.072 1.662 0.293 0.685 0.933 0.667 CB 1.203 11 residues pruned to eliminate duplicates Z: 13 12.547 1.871 0.060 0.729 1.000 0.833 CB 1.486 13 residues pruned to eliminate duplicates Z: 7 5.678 1.877 0.323 0.379 0.833 0.667 N 1.275 7 residues pruned to eliminate duplicates Z: 7 6.774 1.818 0.143 0.544 1.000 0.667 CB 1.274 7 residues pruned to eliminate duplicates Z: 13 14.131 1.918 0.226 0.692 1.000 0.750 CB 1.454 13 residues pruned to eliminate duplicates Z: 12 11.577 1.960 0.178 0.670 0.909 0.727 CB 1.421 12 residues pruned to eliminate duplicates Z: 9 14.038 2.126 0.353 0.741 0.875 0.875 CB 1.589 9 residues pruned to eliminate duplicates Z: 13 9.861 1.654 0.315 0.608 0.917 0.583 CB 1.289 13 residues pruned to eliminate duplicates Z: 13 16.176 1.947 0.242 0.742 1.000 0.750 CB 1.554 13 residues pruned to eliminate duplicates Z: 7 3.897 1.721 0.363 0.425 0.833 0.667 CB 0.880 7 residues pruned to eliminate duplicates Z: 8 7.836 1.784 0.637 0.692 0.714 0.571 N 1.191 8 residues pruned to eliminate duplicates Z: 6 4.698 1.814 0.357 0.637 0.600 0.400 CB 1.251 6 residues pruned to eliminate duplicates Z: 12 7.996 1.585 0.694 0.454 0.818 0.364 N 1.150 19 residues pruned to eliminate duplicates Z: 8 12.982 1.722 0.623 0.831 1.000 0.714 N 1.319 12 residues pruned to eliminate duplicates Z: 12 17.468 1.763 0.723 0.772 1.000 0.727 CB 1.363 11 residues pruned to eliminate duplicates Z: 10 15.828 1.763 0.751 0.780 1.000 0.778 N 1.335 11 residues pruned to eliminate duplicates Z: 12 12.139 1.766 0.766 0.688 0.727 0.636 N 1.358 12 residues pruned to eliminate duplicates Z: 7 7.556 1.507 0.505 0.614 1.000 0.667 N 1.221 7 residues pruned to eliminate duplicates Z: 10 8.380 1.734 0.386 0.591 0.889 0.556 N 1.198 10 residues pruned to eliminate duplicates Z: 8 3.433 1.804 0.345 0.292 0.571 0.143 CB 1.182 Z: 7 4.263 1.742 0.596 0.371 0.500 0.500 CB 1.437 5 residues pruned to eliminate duplicates Z: 6 3.392 1.966 0.792 0.149 0.400 0.200 CB 1.659 6 residues pruned to eliminate duplicates Z: 8 5.047 1.915 0.194 0.339 0.714 0.143 CB 1.392 8 residues pruned to eliminate duplicates Z: 9 4.282 1.793 0.194 0.386 0.625 0.250 CB 1.277 9 residues pruned to eliminate duplicates Z: 9 5.502 1.732 0.405 0.354 0.750 0.375 CB 1.247 8 residues pruned to eliminate duplicates Z: 14 21.177 1.996 0.588 0.763 1.000 0.769 CB 1.467 14 residues pruned to eliminate duplicates Z: 15 15.428 1.915 0.576 0.626 0.857 0.429 CB 1.415 15 residues pruned to eliminate duplicates Z: 12 7.611 1.835 0.192 0.529 0.818 0.545 N 1.246 12 residues pruned to eliminate duplicates Z: 15 8.545 1.698 0.490 0.415 0.857 0.500 CB 1.151 15 residues pruned to eliminate duplicates Z: 23 11.006 1.641 0.463 0.411 0.909 0.364 CB 1.181 23 residues pruned to eliminate duplicates Z: 9 5.391 1.885 0.273 0.546 0.750 0.625 CB 1.013 9 residues pruned to eliminate duplicates Z: 12 10.837 1.955 0.366 0.585 0.818 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 15 8.660 1.812 0.351 0.539 0.643 0.429 O 1.415 15 residues pruned to eliminate duplicates Z: 13 16.417 2.007 0.447 0.705 0.917 0.583 CB 1.477 13 residues pruned to eliminate duplicates Z: 15 17.302 1.989 0.288 0.752 1.000 0.571 CB 1.442 15 residues pruned to eliminate duplicates Z: 13 9.876 1.809 0.438 0.474 0.833 0.250 O 1.350 13 residues pruned to eliminate duplicates Z: 12 17.881 2.045 0.346 0.882 1.000 0.545 CB 1.418 12 residues pruned to eliminate duplicates Z: 9 3.174 1.496 0.586 0.379 0.750 0.125 CB 0.717 Z: 8 7.742 2.044 0.476 0.796 0.857 0.571 CB 0.873 9 residues pruned to eliminate duplicates Z: 7 9.644 2.035 0.558 0.650 0.833 0.500 CB 1.295 7 residues pruned to eliminate duplicates Z: 9 8.941 2.052 0.439 0.655 0.750 0.500 CB 1.235 9 residues pruned to eliminate duplicates Z: 10 8.708 1.935 0.537 0.789 0.889 0.444 CB 0.852 9 residues pruned to eliminate duplicates Z: 10 6.969 1.890 0.506 0.725 0.667 0.444 CB 0.999 10 residues pruned to eliminate duplicates Z: 8 9.053 1.936 0.679 0.699 0.714 0.286 CB 1.229 8 residues pruned to eliminate duplicates Z: 9 11.111 1.935 0.522 0.877 1.000 0.750 CB 0.968 9 residues pruned to eliminate duplicates Z: 7 7.881 1.902 0.757 0.802 0.833 0.667 CB 0.887 7 residues pruned to eliminate duplicates Z: 11 5.495 1.752 0.824 0.649 0.600 0.500 CB 0.789 11 residues pruned to eliminate duplicates 525 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 8 F: 10 G: 6 H: 6 I: 7 J: 6 K: 9 L: 10 M: 6 N: 6 O: 6 P: 14 Q: 10 R: 9 S: 14 T: 7 U: 28 V: 20 W: 13 X: 21 Y: 27 Z: 17 Z: 39 Z: 15 Z: 15 Z: 24 Z: 13 Z: 14 Z: 6 Z: 19 Z: 24 Z: 15 Z: 11 Z: 11 Z: 14 Z: 9 Z: 10 CC for partial structure against native data = 18.45 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.523, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.638, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.633, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.626, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4260 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 916 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 20.808 2.040 0.519 0.897 1.000 1.000 O 1.699 B: 12 10.131 1.777 0.638 0.705 0.909 0.455 CB 0.958 C: 14 17.596 1.865 0.646 0.819 0.923 0.538 CB 1.306 D: 13 16.956 1.877 0.407 0.816 1.000 0.667 O 1.408 9 residues pruned to eliminate duplicates E: 7 6.435 1.844 0.452 0.852 0.833 0.833 CB 0.871 F: 8 13.666 2.032 0.386 0.920 1.000 1.000 CB 1.291 9 residues pruned to eliminate duplicates G: 13 13.658 1.833 0.457 0.898 0.917 0.750 CB 1.152 12 residues pruned to eliminate duplicates H: 15 18.236 1.927 0.497 0.865 1.000 0.929 CB 1.238 I: 12 22.940 1.971 0.658 0.909 1.000 1.000 O 1.501 12 residues pruned to eliminate duplicates J: 7 9.188 1.955 0.287 0.855 1.000 0.833 CB 1.100 K: 10 19.606 1.987 0.506 0.897 1.000 1.000 O 1.564 10 residues pruned to eliminate duplicates L: 12 16.883 1.903 0.529 0.872 1.000 0.727 CB 1.275 12 residues pruned to eliminate duplicates M: 16 10.680 1.839 0.458 0.474 0.800 0.400 CB 1.319 N: 6 2.939 1.649 0.281 0.634 0.600 0.400 CB 0.915 O: 13 19.958 1.881 0.402 0.862 1.000 0.833 CB 1.604 P: 8 5.085 1.647 0.332 0.349 0.857 0.571 CB 1.204 Q: 6 2.112 1.399 0.008 0.412 0.800 0.400 N 0.918 R: 7 10.980 2.019 0.353 0.787 1.000 0.667 CB 1.276 6 residues pruned to eliminate duplicates S: 7 4.312 1.685 0.659 0.638 0.667 0.333 O 0.830 T: 11 9.341 1.906 0.226 0.473 0.900 0.500 N 1.443 U: 14 17.695 1.900 0.784 0.852 1.000 0.615 CB 1.071 14 residues pruned to eliminate duplicates V: 6 2.203 1.413 0.375 0.582 0.800 0.600 CB 0.586 W: 12 6.004 1.880 -0.152 0.467 0.909 0.545 CB 1.291 X: 14 13.194 1.841 0.197 0.790 0.923 0.769 N 1.395 14 residues pruned to eliminate duplicates Y: 7 15.021 2.103 0.785 0.877 0.833 0.833 N 1.424 Z: 18 7.149 1.829 0.409 0.416 0.647 0.353 CB 1.135 Z: 12 23.006 1.948 0.668 0.896 1.000 1.000 CB 1.528 12 residues pruned to eliminate duplicates Z: 7 16.229 2.047 0.557 0.869 1.000 0.833 N 1.519 7 residues pruned to eliminate duplicates Z: 10 13.231 1.947 0.449 0.829 0.889 0.667 CB 1.324 10 residues pruned to eliminate duplicates Z: 8 5.774 1.669 0.397 0.821 0.857 0.714 CB 0.827 Z: 8 9.454 2.035 0.532 0.812 0.857 0.714 CB 1.019 8 residues pruned to eliminate duplicates Z: 9 5.365 1.943 0.279 0.299 0.750 0.625 CB 1.274 Z: 7 9.102 1.956 0.426 0.770 0.833 0.833 CB 1.259 Z: 7 4.351 1.804 -0.090 0.690 0.833 0.333 CB 1.091 Z: 6 3.452 1.903 -0.010 0.582 0.600 0.600 N 1.262 6 residues pruned to eliminate duplicates Z: 9 8.869 1.763 0.194 0.893 1.000 1.000 CB 1.069 Z: 8 9.600 1.811 0.275 0.812 1.000 0.714 CB 1.198 8 residues pruned to eliminate duplicates Z: 14 16.262 1.952 0.749 0.605 0.846 0.462 N 1.412 10 residues pruned to eliminate duplicates Z: 9 6.932 1.930 0.327 0.498 0.750 0.250 CB 1.278 Z: 13 7.461 1.810 0.498 0.440 0.833 0.417 CB 1.014 Z: 7 5.699 2.150 0.525 0.708 0.833 0.500 CB 0.705 6 residues pruned to eliminate duplicates Z: 13 5.222 1.805 0.307 0.371 0.750 0.583 CB 0.979 Z: 6 3.778 1.795 0.253 0.280 0.800 0.600 CB 1.204 Z: 6 7.754 1.780 0.850 0.698 0.800 0.600 CB 1.099 6 residues pruned to eliminate duplicates Z: 6 2.959 1.905 0.029 0.373 0.800 0.200 N 0.968 Z: 7 11.750 2.181 0.752 0.732 1.000 0.833 CB 1.019 7 residues pruned to eliminate duplicates Z: 8 7.595 1.745 0.418 0.869 0.857 0.714 CB 0.988 8 residues pruned to eliminate duplicates Z: 7 4.534 1.533 0.518 0.551 0.833 0.333 N 0.908 Z: 9 15.903 1.922 0.554 0.797 1.000 0.625 CB 1.452 Z: 6 3.715 1.818 0.131 0.647 0.800 0.600 CB 0.880 Z: 9 6.130 1.750 0.492 0.641 0.625 0.500 CB 1.164 Z: 9 16.197 1.968 0.467 0.774 1.000 0.750 CB 1.557 Z: 12 25.198 1.966 0.731 0.817 1.000 0.545 O 1.695 12 residues pruned to eliminate duplicates Z: 7 4.367 1.620 0.634 0.367 0.667 0.500 N 1.166 Z: 16 16.421 1.785 0.426 0.727 0.933 0.667 N 1.454 15 residues pruned to eliminate duplicates Z: 15 12.145 1.877 0.579 0.735 0.786 0.643 CB 1.129 11 residues pruned to eliminate duplicates Z: 7 9.965 1.920 0.624 0.809 0.833 0.667 CB 1.196 7 residues pruned to eliminate duplicates Z: 6 7.831 1.770 0.712 0.830 1.000 0.600 CB 0.868 Z: 7 12.099 1.991 0.184 0.774 1.000 0.833 CB 1.644 8 residues pruned to eliminate duplicates Z: 7 5.418 1.752 0.125 0.636 0.833 0.500 CB 1.185 4 residues pruned to eliminate duplicates Z: 13 14.922 1.890 0.440 0.838 0.917 0.750 N 1.290 13 residues pruned to eliminate duplicates Z: 7 12.392 1.945 0.398 0.866 1.000 0.833 CB 1.362 7 residues pruned to eliminate duplicates Z: 10 10.690 1.855 0.315 0.562 0.889 0.444 N 1.547 Z: 10 6.004 1.986 -0.160 0.521 0.889 0.444 N 1.323 10 residues pruned to eliminate duplicates Z: 12 9.237 1.942 0.585 0.250 0.818 0.455 CB 1.474 Z: 12 11.432 1.782 0.602 0.518 0.818 0.545 O 1.450 7 residues pruned to eliminate duplicates 6 1.517 1.394 0.062 0.475 0.800 0.600 CB 0.587 ? Z: 6 7.059 1.629 0.731 0.708 0.800 0.800 O 1.159 Z: 17 12.080 1.871 0.415 0.422 0.938 0.500 CB 1.320 16 residues pruned to eliminate duplicates Z: 6 9.173 1.908 0.568 0.857 1.000 0.800 CB 1.011 Z: 7 8.055 1.657 0.764 0.838 0.833 0.667 N 1.009 7 residues pruned to eliminate duplicates Z: 8 5.534 1.937 -0.024 0.502 1.000 0.429 CB 1.105 9 residues pruned to eliminate duplicates Z: 7 3.734 1.727 0.173 0.404 0.833 0.667 CB 0.998 Z: 15 8.160 1.844 0.395 0.882 1.000 0.786 CB 0.613 Z: 10 10.121 1.882 0.277 0.737 1.000 0.889 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 12.493 1.876 0.524 0.807 1.000 0.600 CB 1.057 7 1.412 1.553 -0.163 0.298 0.500 0.500 N 1.112 ? Z: 8 7.256 1.744 0.368 0.747 1.000 0.714 CB 0.922 Z: 8 9.681 1.924 0.621 0.675 0.857 0.429 CB 1.165 8 residues pruned to eliminate duplicates 7 1.989 1.454 0.465 0.821 1.000 0.833 CB 0.289 ? Z: 14 13.070 1.665 0.477 0.727 0.923 0.615 O 1.301 11 residues pruned to eliminate duplicates Z: 6 6.214 1.529 0.450 0.778 1.000 0.800 O 0.980 6 residues pruned to eliminate duplicates Z: 6 10.333 2.138 0.366 0.866 1.000 0.800 CB 1.158 Z: 13 5.407 1.708 0.353 0.283 0.667 0.250 N 1.295 Z: 19 15.406 1.970 0.264 0.647 0.944 0.778 CB 1.346 19 residues pruned to eliminate duplicates Z: 6 6.818 2.049 0.024 0.812 0.800 0.600 CB 1.384 6 residues pruned to eliminate duplicates Z: 8 8.111 1.879 0.521 0.852 0.857 0.714 CB 0.925 8 residues pruned to eliminate duplicates Z: 6 8.497 2.212 0.371 0.827 1.000 1.000 CB 0.944 7 residues pruned to eliminate duplicates Z: 8 6.315 1.966 0.111 0.797 1.000 0.714 CB 0.842 Z: 7 3.377 1.687 0.371 0.115 0.833 0.167 CB 1.164 Z: 7 3.455 1.515 0.257 0.501 0.667 0.500 N 1.110 Z: 18 16.520 2.020 0.417 0.549 0.882 0.529 CB 1.513 11 residues pruned to eliminate duplicates Z: 7 14.357 1.877 0.649 0.789 1.000 0.833 O 1.468 Z: 7 3.598 1.691 0.443 0.366 0.833 0.833 CB 0.834 Z: 7 6.150 1.608 0.900 0.410 0.833 0.500 N 1.084 Z: 11 8.651 1.829 0.305 0.684 1.000 0.800 CB 0.969 Z: 8 3.329 1.861 0.295 0.214 0.714 0.571 CB 1.025 Z: 10 3.164 1.605 0.266 0.295 0.778 0.444 CB 0.839 Z: 6 5.970 1.804 0.441 0.289 1.000 0.400 N 1.303 Z: 9 3.869 1.661 0.039 0.480 0.750 0.375 CB 1.079 Z: 8 4.893 1.610 0.250 0.406 0.857 0.571 CB 1.184 Z: 13 13.701 1.673 0.458 0.833 0.917 0.750 O 1.327 13 residues pruned to eliminate duplicates Z: 12 2.503 1.581 0.543 0.129 0.545 0.273 CB 0.901 Z: 7 13.579 1.816 0.730 0.808 1.000 0.333 O 1.350 7 residues pruned to eliminate duplicates Z: 10 7.109 1.693 0.311 0.751 0.778 0.778 CB 1.098 Z: 14 6.041 1.716 0.751 0.262 0.692 0.385 CB 1.056 14 residues pruned to eliminate duplicates Z: 12 14.774 2.082 0.544 0.474 0.909 0.364 CB 1.565 19 residues pruned to eliminate duplicates Z: 8 5.891 1.701 0.191 0.385 1.000 0.429 N 1.242 Z: 8 2.922 1.473 0.755 0.191 0.571 0.286 N 1.082 Z: 7 3.032 1.925 -0.013 0.344 0.500 0.333 CB 1.543 7 residues pruned to eliminate duplicates 6 1.530 1.643 0.239 0.350 0.600 0.400 CB 0.659 ? Z: 11 4.821 1.795 0.551 0.391 0.700 0.500 CB 0.878 11 residues pruned to eliminate duplicates Z: 6 3.786 1.646 0.721 0.463 0.600 0.400 CB 1.034 Z: 7 7.141 1.669 0.878 0.473 0.833 0.333 CB 1.147 Z: 7 6.201 1.951 -0.063 0.722 1.000 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 7 6.090 1.566 0.335 0.437 1.000 0.500 N 1.270 Z: 10 2.729 1.562 0.419 0.198 0.556 0.222 N 1.058 Z: 6 2.120 1.798 0.882 0.731 0.600 0.400 CB 0.379 Z: 13 8.722 1.826 0.085 0.692 0.750 0.583 CB 1.422 13 residues pruned to eliminate duplicates Z: 9 5.416 1.739 0.297 0.436 0.750 0.750 CB 1.209 9 residues pruned to eliminate duplicates Z: 13 16.363 1.807 0.711 0.766 0.917 0.583 O 1.316 14 residues pruned to eliminate duplicates Z: 7 4.021 1.783 -0.026 0.599 1.000 0.667 CB 0.861 Z: 14 14.896 1.836 0.497 0.709 0.846 0.538 CB 1.468 14 residues pruned to eliminate duplicates Z: 14 6.266 1.613 0.409 0.248 0.769 0.462 N 1.329 Z: 9 3.150 1.522 0.364 0.364 0.625 0.375 CB 0.993 Z: 7 4.540 1.363 0.542 0.529 0.833 0.500 N 1.029 Z: 6 2.030 1.913 0.339 0.837 1.000 0.600 CB 0.265 Z: 6 3.595 1.783 0.404 0.255 0.600 0.400 N 1.416 Z: 6 4.443 1.116 0.793 0.693 1.000 0.800 O 0.832 Z: 12 6.112 1.651 0.309 0.348 0.727 0.545 CB 1.383 Z: 6 2.301 1.392 0.440 0.299 0.600 0.400 CB 1.071 Z: 13 7.126 1.450 0.742 0.692 0.833 0.500 CB 0.820 12 residues pruned to eliminate duplicates Z: 10 5.561 1.650 0.072 0.382 0.889 0.556 N 1.338 10 residues pruned to eliminate duplicates Z: 6 7.052 1.647 0.668 0.582 0.800 0.600 CA 1.326 Z: 6 3.252 1.630 -0.051 0.399 0.800 0.400 O 1.308 5 residues pruned to eliminate duplicates Z: 6 4.971 1.454 0.357 0.790 0.800 0.800 N 1.092 Z: 8 2.667 1.392 0.570 0.264 0.714 0.286 CB 0.845 8 residues pruned to eliminate duplicates Z: 10 12.321 1.878 0.280 0.794 0.889 0.667 CB 1.485 10 residues pruned to eliminate duplicates Z: 10 9.151 1.748 0.543 0.624 0.889 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 9 7.910 1.922 0.093 0.708 0.875 0.750 CB 1.260 Z: 6 2.058 1.363 0.339 0.273 0.800 0.400 CB 0.815 Z: 8 2.749 1.518 -0.002 0.436 0.714 0.429 CB 1.026 Z: 8 4.419 1.243 0.350 0.756 1.000 1.000 CB 0.792 Z: 8 3.662 1.371 0.523 0.441 0.714 0.286 N 0.986 Z: 11 5.702 1.331 0.205 0.797 1.000 0.700 CB 0.867 8 residues pruned to eliminate duplicates Z: 12 7.329 1.774 0.475 0.280 0.818 0.727 CB 1.324 Z: 6 7.173 1.710 0.561 0.651 0.800 0.800 CB 1.305 Z: 12 7.422 1.768 0.724 0.463 0.909 0.364 CB 0.839 7 residues pruned to eliminate duplicates Z: 7 3.009 1.442 0.550 0.637 0.833 0.667 CB 0.580 Z: 6 6.326 1.654 0.604 0.481 0.800 0.600 CB 1.359 Z: 8 12.531 1.939 0.645 0.599 0.857 0.857 CB 1.576 8 residues pruned to eliminate duplicates 7 1.660 1.119 0.925 0.696 1.000 0.667 CB 0.263 ? Z: 6 7.474 1.717 0.678 0.809 0.800 0.800 CB 1.108 6 residues pruned to eliminate duplicates Z: 8 2.509 1.757 0.134 0.340 0.571 0.571 CB 0.992 Z: 7 4.055 1.628 0.587 0.359 0.667 0.500 CB 1.118 Z: 11 16.893 2.041 0.667 0.564 0.900 0.600 N 1.639 11 residues pruned to eliminate duplicates Z: 8 4.796 1.373 0.731 0.534 0.857 0.429 N 0.861 Z: 12 17.930 1.914 0.470 0.826 1.000 0.636 N 1.450 12 residues pruned to eliminate duplicates Z: 7 3.904 1.387 0.545 0.373 1.000 0.500 CB 0.852 Z: 8 6.937 1.762 0.320 0.463 0.857 0.571 C 1.365 7 1.577 1.571 0.177 0.083 0.500 0.167 O 1.194 ? Z: 14 17.233 1.972 0.359 0.814 1.000 0.923 CB 1.357 14 residues pruned to eliminate duplicates Z: 9 4.871 1.962 0.136 0.531 0.875 0.750 CB 0.857 7 1.674 1.370 0.396 0.243 0.500 0.333 O 0.962 ? Z: 8 12.867 1.907 0.463 0.846 0.857 0.857 CB 1.512 8 residues pruned to eliminate duplicates Z: 7 5.594 1.702 -0.015 0.860 1.000 1.000 O 1.002 7 residues pruned to eliminate duplicates Z: 12 4.510 1.595 0.500 0.192 0.727 0.455 N 1.130 Z: 15 10.587 1.926 0.283 0.552 0.929 0.500 CB 1.172 15 residues pruned to eliminate duplicates Z: 6 4.729 1.314 1.053 0.665 0.800 0.000 O 0.841 Z: 7 3.283 1.731 0.358 0.283 0.667 0.333 CB 1.093 7 residues pruned to eliminate duplicates Z: 7 3.845 1.862 0.165 0.399 0.667 0.333 CB 1.208 7 residues pruned to eliminate duplicates Z: 13 7.968 1.485 0.425 0.683 1.000 0.667 CB 0.919 Z: 9 9.817 1.823 0.412 0.816 1.000 0.875 CB 1.025 9 residues pruned to eliminate duplicates Z: 7 3.419 1.779 0.471 0.328 0.667 0.333 CB 0.967 Z: 9 7.723 1.884 0.166 0.448 0.875 0.375 O 1.498 Z: 6 6.523 1.865 0.619 0.494 0.800 0.800 CB 1.215 6 residues pruned to eliminate duplicates Z: 13 4.090 1.612 0.337 0.331 0.750 0.333 CB 0.879 22 residues pruned to eliminate duplicates Z: 9 4.056 1.555 0.232 0.372 0.875 0.500 CB 0.981 Z: 14 12.464 1.890 0.272 0.506 1.000 0.538 CB 1.429 14 residues pruned to eliminate duplicates Z: 10 6.460 1.640 0.455 0.817 0.889 0.889 CB 0.771 Z: 7 2.463 1.313 0.838 0.293 0.667 0.500 CB 0.788 Z: 8 4.170 1.401 0.491 0.432 0.714 0.429 N 1.133 11 residues pruned to eliminate duplicates Z: 12 15.125 1.895 0.541 0.775 0.909 0.636 CB 1.347 24 residues pruned to eliminate duplicates Z: 6 3.410 1.602 0.607 0.298 0.800 0.600 N 0.928 Z: 9 2.588 1.575 0.216 0.269 0.875 0.500 CB 0.710 Z: 7 5.762 1.330 0.583 0.659 1.000 0.667 CB 0.963 7 residues pruned to eliminate duplicates Z: 9 5.271 1.874 0.161 0.531 0.875 0.625 CB 0.949 8 residues pruned to eliminate duplicates Z: 6 4.478 1.645 0.333 0.578 1.000 0.800 CB 0.847 7 residues pruned to eliminate duplicates Z: 8 3.104 1.513 0.190 0.218 1.000 0.429 CA 0.907 7 1.925 1.450 0.177 0.656 0.833 0.667 CB 0.478 ? Z: 6 3.301 1.532 0.033 0.721 1.000 0.800 CB 0.764 Z: 6 4.612 1.821 0.400 0.360 0.800 0.400 O 1.175 Z: 11 14.456 1.899 0.484 0.743 0.900 0.900 CB 1.450 11 residues pruned to eliminate duplicates Z: 7 5.817 1.504 0.728 0.464 0.833 0.500 N 1.138 7 residues pruned to eliminate duplicates 6 1.915 1.706 0.389 0.771 0.600 0.600 CB 0.474 ? Z: 7 6.068 1.367 0.643 0.388 1.000 0.500 C 1.241 6 1.382 1.448 0.166 0.292 0.800 0.400 CB 0.578 ? Z: 6 3.458 1.384 0.172 0.825 0.800 0.600 CB 0.900 Z: 7 4.729 1.434 0.235 0.793 1.000 0.667 O 0.843 5 residues pruned to eliminate duplicates Z: 6 5.918 1.849 0.329 0.650 0.800 0.400 CB 1.170 Z: 10 2.215 1.522 0.272 0.230 0.556 0.333 O 0.941 Z: 11 3.089 1.346 0.898 0.275 0.600 0.300 N 0.822 6 1.702 1.533 0.419 0.278 0.600 0.400 CB 0.749 ? Z: 6 3.722 1.517 0.368 0.465 1.000 0.800 CB 0.832 Z: 15 10.377 1.715 0.670 0.513 0.786 0.500 CB 1.217 15 residues pruned to eliminate duplicates Z: 8 3.500 1.448 0.525 0.300 0.714 0.429 CB 1.049 Z: 8 3.099 1.540 0.278 0.335 0.714 0.571 CB 0.998 Z: 8 3.018 1.300 1.000 0.268 0.714 0.429 N 0.800 Z: 7 2.713 1.579 0.199 0.344 0.667 0.500 CB 1.039 Z: 6 4.896 1.955 0.183 0.839 1.000 0.800 CB 0.707 Z: 6 2.406 1.638 0.277 0.310 0.800 0.600 CB 0.794 Z: 6 2.920 1.625 -0.038 0.488 0.800 0.600 CB 1.056 Z: 8 2.197 1.832 0.130 0.135 0.857 0.429 CB 0.737 Z: 12 4.368 1.660 0.362 0.372 0.636 0.455 CB 1.050 Z: 7 2.244 1.935 -0.057 0.386 0.833 0.167 CB 0.679 Z: 9 4.015 1.292 0.516 0.722 0.875 0.625 CB 0.678 Z: 15 15.899 1.665 0.652 0.827 0.929 0.643 CB 1.254 7 residues pruned to eliminate duplicates Z: 10 6.025 1.701 0.572 0.781 0.778 0.444 CB 0.753 10 residues pruned to eliminate duplicates Z: 6 2.437 1.585 0.186 0.301 0.600 0.600 CB 1.207 7 1.319 0.980 0.445 0.228 0.833 0.333 N 0.626 ? Z: 9 5.445 1.711 0.143 0.558 0.750 0.625 O 1.241 7 residues pruned to eliminate duplicates Z: 9 3.859 1.427 0.464 0.275 0.875 0.750 CB 0.964 Z: 6 5.069 1.417 0.684 0.479 1.000 0.600 N 0.971 Z: 7 2.529 1.920 -0.080 0.568 0.500 0.167 N 1.096 Z: 6 2.282 1.441 0.906 0.216 0.800 0.800 O 0.648 Z: 7 3.205 1.558 0.181 0.448 0.833 0.333 CB 0.901 Z: 6 4.711 1.392 0.156 0.836 1.000 1.000 O 0.979 6 1.817 1.701 -0.089 0.327 1.000 0.400 CB 0.635 ? Z: 21 10.888 1.751 0.352 0.365 0.900 0.400 CB 1.322 17 residues pruned to eliminate duplicates 6 1.360 1.267 -0.081 0.287 1.000 0.600 CB 0.664 ? Z: 7 2.096 1.527 -0.168 0.259 0.833 0.500 CB 1.065 Z: 8 2.286 1.421 0.497 0.212 0.571 0.286 CB 0.998 6 1.515 1.387 0.403 0.297 0.600 0.400 CB 0.728 ? Z: 10 2.229 1.569 0.290 0.273 0.667 0.444 CB 0.713 5 residues pruned to eliminate duplicates Z: 7 2.574 1.279 0.407 0.230 0.833 0.167 O 0.959 Z: 10 5.842 1.803 0.217 0.389 0.778 0.333 CB 1.284 18 residues pruned to eliminate duplicates Z: 13 6.837 1.685 0.435 0.303 0.833 0.250 CB 1.220 13 residues pruned to eliminate duplicates Z: 10 4.324 1.645 0.574 0.254 0.778 0.444 CB 0.949 Z: 10 7.548 1.826 0.145 0.882 0.889 0.778 CB 0.980 7 1.876 1.430 0.210 0.089 0.667 0.167 N 1.128 ? Z: 10 6.797 1.658 0.335 0.586 0.889 0.556 CB 1.061 Z: 11 12.908 1.850 0.593 0.837 0.900 0.800 CB 1.150 12 residues pruned to eliminate duplicates Z: 7 4.610 1.583 0.516 0.499 0.667 0.333 CB 1.178 Z: 8 3.697 1.312 0.352 0.667 0.857 0.857 CB 0.788 Z: 13 5.697 1.639 0.190 0.427 0.833 0.250 N 1.091 Z: 29 13.566 1.841 0.299 0.452 0.786 0.429 CB 1.433 23 residues pruned to eliminate duplicates Z: 13 9.797 1.911 0.363 0.478 0.917 0.500 CB 1.211 13 residues pruned to eliminate duplicates Z: 6 4.167 1.898 0.682 0.473 0.800 0.800 CB 0.750 Z: 7 2.950 1.600 0.250 0.357 0.833 0.667 CB 0.844 7 1.634 1.493 -0.242 0.235 0.833 0.500 O 0.963 ? Z: 9 12.669 1.844 0.471 0.808 1.000 0.750 CB 1.262 15 residues pruned to eliminate duplicates Z: 7 4.404 1.432 0.266 0.472 1.000 0.667 N 1.020 Z: 8 7.451 1.754 0.560 0.678 0.714 0.429 N 1.224 8 residues pruned to eliminate duplicates 6 1.797 1.405 0.362 0.370 0.600 0.200 CB 0.805 ? Z: 17 7.410 1.902 0.302 0.409 0.875 0.375 CB 0.941 17 residues pruned to eliminate duplicates Z: 6 2.918 1.354 0.332 0.297 1.000 0.600 N 0.908 Using tripeptides from previous cycle as seeds Z: 6 2.580 1.482 0.548 0.208 0.600 0.600 CA 1.184 7 residues pruned to eliminate duplicates Z: 6 3.121 1.302 0.419 0.325 1.000 0.400 O 0.916 6 residues pruned to eliminate duplicates 6 1.137 1.257 0.764 0.206 0.800 0.000 CB 0.406 ? Z: 8 3.799 1.118 0.735 0.509 0.857 0.714 CB 0.856 Z: 9 9.481 1.640 0.422 0.664 1.000 0.625 CB 1.235 9 residues pruned to eliminate duplicates Z: 11 5.849 1.502 0.894 0.520 0.700 0.400 CB 0.911 9 residues pruned to eliminate duplicates Z: 7 6.756 1.616 0.755 0.635 0.833 0.833 CB 1.028 7 residues pruned to eliminate duplicates Z: 15 6.279 1.645 0.480 0.455 0.714 0.357 CB 1.010 12 residues pruned to eliminate duplicates Z: 7 6.519 1.744 0.543 0.746 0.833 0.833 CB 0.952 7 residues pruned to eliminate duplicates Z: 6 8.139 1.743 0.645 0.793 1.000 0.600 CB 0.982 6 residues pruned to eliminate duplicates Z: 9 6.461 1.683 0.518 0.546 0.750 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 9 3.367 1.317 0.510 0.310 0.750 0.375 O 0.986 Z: 10 5.089 1.507 0.226 0.567 0.889 0.556 CB 0.968 8 residues pruned to eliminate duplicates Z: 10 5.973 1.283 0.584 0.813 0.778 0.333 CB 0.959 10 residues pruned to eliminate duplicates Z: 10 5.152 1.514 0.310 0.587 0.778 0.556 CB 1.024 10 residues pruned to eliminate duplicates Z: 8 6.929 1.894 0.548 0.726 0.857 0.143 CB 0.850 8 residues pruned to eliminate duplicates Z: 12 12.651 1.868 0.370 0.779 1.000 0.545 CB 1.165 13 residues pruned to eliminate duplicates Z: 13 12.733 1.768 0.371 0.733 1.000 0.500 CB 1.230 12 residues pruned to eliminate duplicates Z: 7 6.649 1.925 0.075 0.710 1.000 0.333 CB 1.084 7 residues pruned to eliminate duplicates Z: 13 10.572 1.813 0.353 0.647 0.917 0.333 CB 1.183 13 residues pruned to eliminate duplicates Z: 8 8.997 1.942 0.180 0.608 1.000 0.571 CB 1.339 8 residues pruned to eliminate duplicates Z: 13 13.085 1.788 0.479 0.731 1.000 0.583 CB 1.160 13 residues pruned to eliminate duplicates Z: 11 11.423 1.827 0.411 0.786 0.900 0.600 CB 1.211 11 residues pruned to eliminate duplicates Z: 9 8.374 1.855 0.361 0.627 0.750 0.375 N 1.386 9 residues pruned to eliminate duplicates Z: 12 7.983 1.773 0.360 0.587 0.818 0.364 CB 1.122 12 residues pruned to eliminate duplicates Z: 12 8.467 1.799 0.331 0.632 0.909 0.545 CB 1.036 11 residues pruned to eliminate duplicates Z: 8 4.374 1.336 0.232 0.796 0.857 0.429 CB 0.904 Z: 7 5.739 1.446 0.439 0.767 1.000 0.667 CB 0.888 8 residues pruned to eliminate duplicates Z: 7 4.029 1.395 0.038 0.784 1.000 0.500 CB 0.885 7 residues pruned to eliminate duplicates Z: 6 2.872 1.219 0.212 0.572 0.800 0.400 N 1.014 3 residues pruned to eliminate duplicates Z: 12 16.794 1.945 0.425 0.883 1.000 0.818 CB 1.321 28 residues pruned to eliminate duplicates Z: 13 12.402 1.889 0.256 0.842 1.000 0.833 CB 1.124 12 residues pruned to eliminate duplicates Z: 8 9.871 1.961 -0.001 0.842 1.000 0.857 O 1.419 8 residues pruned to eliminate duplicates Z: 15 14.159 1.852 0.502 0.653 0.857 0.500 CB 1.376 15 residues pruned to eliminate duplicates Z: 19 14.247 1.736 0.376 0.791 0.889 0.722 CB 1.225 14 residues pruned to eliminate duplicates Z: 16 12.636 1.871 0.084 0.859 0.933 0.733 CB 1.269 16 residues pruned to eliminate duplicates Z: 12 11.682 1.979 0.346 0.803 0.727 0.545 CB 1.396 12 residues pruned to eliminate duplicates Z: 7 10.637 1.877 0.875 0.699 0.833 0.167 N 1.235 7 residues pruned to eliminate duplicates Z: 10 10.863 2.033 0.441 0.751 0.667 0.333 CB 1.482 10 residues pruned to eliminate duplicates Z: 15 16.051 1.909 0.509 0.753 0.929 0.643 CB 1.280 15 residues pruned to eliminate duplicates Z: 16 16.145 1.886 0.401 0.787 1.000 0.667 CB 1.226 16 residues pruned to eliminate duplicates Z: 14 17.578 1.995 0.466 0.878 1.000 0.769 CB 1.210 14 residues pruned to eliminate duplicates Z: 19 15.136 1.823 0.414 0.666 0.944 0.500 CB 1.257 20 residues pruned to eliminate duplicates Z: 17 14.921 1.874 0.416 0.742 0.938 0.875 CB 1.208 17 residues pruned to eliminate duplicates Z: 17 9.958 1.831 0.460 0.479 0.875 0.500 CB 1.087 16 residues pruned to eliminate duplicates Z: 9 6.237 1.465 0.433 0.529 0.875 0.625 N 1.167 7 residues pruned to eliminate duplicates Z: 6 5.484 1.521 0.611 0.702 1.000 0.600 N 0.833 6 residues pruned to eliminate duplicates Z: 12 5.233 1.946 -0.106 0.411 0.818 0.364 CB 1.218 12 residues pruned to eliminate duplicates Z: 11 3.892 1.850 0.230 0.353 0.700 0.400 CB 0.907 11 residues pruned to eliminate duplicates Z: 11 14.005 1.933 0.423 0.706 1.000 0.600 CB 1.336 11 residues pruned to eliminate duplicates Z: 9 4.958 1.662 0.113 0.510 0.875 0.375 CB 1.072 Z: 7 4.247 1.625 0.244 0.534 0.833 0.500 CB 0.995 6 residues pruned to eliminate duplicates Z: 6 2.536 1.800 0.113 0.391 1.000 0.600 CB 0.636 6 residues pruned to eliminate duplicates Z: 14 7.538 2.000 0.155 0.385 0.846 0.462 CB 1.209 14 residues pruned to eliminate duplicates Z: 15 7.994 1.961 0.314 0.426 0.786 0.357 CB 1.139 15 residues pruned to eliminate duplicates Z: 18 8.167 1.891 0.243 0.412 0.824 0.353 CB 1.122 18 residues pruned to eliminate duplicates Z: 20 9.298 2.005 0.196 0.544 0.895 0.421 CB 0.952 20 residues pruned to eliminate duplicates Z: 10 8.221 2.065 0.164 0.467 0.889 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 19 9.755 1.966 0.228 0.513 0.889 0.444 CB 1.058 19 residues pruned to eliminate duplicates Z: 16 9.612 1.894 0.310 0.401 0.867 0.333 CB 1.281 16 residues pruned to eliminate duplicates Z: 11 12.021 1.940 0.351 0.727 0.900 0.200 CB 1.314 11 residues pruned to eliminate duplicates Z: 8 6.715 2.002 0.163 0.660 0.714 0.143 CB 1.316 8 residues pruned to eliminate duplicates Z: 9 6.526 1.721 0.452 0.520 0.750 0.500 O 1.206 9 residues pruned to eliminate duplicates Z: 11 8.513 1.909 0.283 0.542 0.900 0.400 CB 1.172 11 residues pruned to eliminate duplicates Z: 10 10.947 1.904 0.274 0.710 1.000 0.556 CB 1.243 10 residues pruned to eliminate duplicates Z: 15 11.245 1.771 0.377 0.648 1.000 0.786 CB 1.074 13 residues pruned to eliminate duplicates Z: 10 9.905 1.900 0.497 0.701 0.889 0.556 CB 1.088 12 residues pruned to eliminate duplicates Z: 12 14.761 1.829 0.597 0.770 1.000 0.727 CB 1.199 10 residues pruned to eliminate duplicates Z: 12 10.528 1.786 0.255 0.737 1.000 0.727 CB 1.145 12 residues pruned to eliminate duplicates Z: 15 8.634 1.741 0.383 0.545 0.786 0.643 CB 1.167 15 residues pruned to eliminate duplicates Z: 14 8.616 1.760 0.324 0.587 0.846 0.385 CB 1.116 14 residues pruned to eliminate duplicates Z: 7 9.722 1.914 0.427 0.524 1.000 0.667 N 1.419 7 residues pruned to eliminate duplicates Z: 9 7.351 1.829 0.357 0.432 0.875 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 8 7.733 1.637 0.545 0.469 1.000 0.286 O 1.194 11 residues pruned to eliminate duplicates 6 1.915 1.551 0.563 0.292 0.600 0.200 CB 0.743 ? Z: 6 5.191 1.459 0.646 0.649 1.000 0.800 CB 0.841 Z: 13 22.551 2.029 0.603 0.842 1.000 0.750 CB 1.491 18 residues pruned to eliminate duplicates Z: 12 22.266 1.990 0.620 0.859 1.000 0.636 CB 1.532 12 residues pruned to eliminate duplicates Z: 12 16.683 1.969 0.781 0.754 0.818 0.636 CB 1.397 12 residues pruned to eliminate duplicates Z: 9 12.611 2.250 0.585 0.724 0.750 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 9 11.361 2.208 0.529 0.636 0.750 0.625 CB 1.397 9 residues pruned to eliminate duplicates Z: 10 11.862 1.991 0.417 0.648 0.889 0.667 N 1.373 10 residues pruned to eliminate duplicates Z: 13 15.073 1.957 0.733 0.615 0.833 0.583 N 1.381 11 residues pruned to eliminate duplicates Z: 12 17.827 1.999 0.665 0.792 0.909 0.727 CB 1.375 14 residues pruned to eliminate duplicates Z: 13 15.971 1.903 0.804 0.751 0.750 0.583 CB 1.430 12 residues pruned to eliminate duplicates Z: 11 18.592 2.092 0.789 0.729 0.800 0.600 N 1.597 11 residues pruned to eliminate duplicates Z: 13 6.193 1.978 0.403 0.327 0.667 0.250 CB 1.169 13 residues pruned to eliminate duplicates Z: 22 15.924 2.039 0.588 0.520 0.810 0.524 CB 1.299 31 residues pruned to eliminate duplicates Z: 7 3.436 1.697 0.017 0.292 0.833 0.167 CB 1.232 Z: 14 19.457 1.936 0.527 0.754 1.000 0.769 O 1.456 14 residues pruned to eliminate duplicates Z: 15 22.152 2.108 0.641 0.621 0.857 0.571 CB 1.782 15 residues pruned to eliminate duplicates Z: 25 17.421 1.939 0.465 0.519 0.875 0.542 CB 1.404 17 residues pruned to eliminate duplicates Z: 13 24.815 2.014 0.594 0.823 1.000 0.750 O 1.686 13 residues pruned to eliminate duplicates Z: 14 21.192 2.162 0.546 0.585 0.923 0.615 CB 1.756 14 residues pruned to eliminate duplicates Z: 15 22.177 2.068 0.670 0.589 0.929 0.500 CB 1.698 15 residues pruned to eliminate duplicates Z: 12 28.439 2.010 0.783 0.871 1.000 0.909 O 1.745 12 residues pruned to eliminate duplicates Z: 18 21.864 2.008 0.572 0.674 0.941 0.647 CB 1.521 18 residues pruned to eliminate duplicates Z: 16 25.156 2.124 0.559 0.682 0.933 0.733 CB 1.777 16 residues pruned to eliminate duplicates Z: 11 28.120 2.105 0.806 0.919 1.000 1.000 CB 1.648 19 residues pruned to eliminate duplicates Z: 14 20.523 1.844 0.804 0.787 1.000 0.769 CB 1.330 13 residues pruned to eliminate duplicates Z: 14 22.502 1.803 0.958 0.827 1.000 0.769 CB 1.333 14 residues pruned to eliminate duplicates Z: 10 5.946 1.682 0.446 0.375 0.778 0.444 N 1.198 10 residues pruned to eliminate duplicates Z: 8 8.777 1.948 0.295 0.521 0.857 0.429 O 1.502 8 residues pruned to eliminate duplicates Z: 13 5.280 1.748 0.507 0.328 0.750 0.417 CB 0.932 12 residues pruned to eliminate duplicates Z: 9 9.764 1.793 0.609 0.553 0.875 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 7 7.709 1.784 0.538 0.651 0.833 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 6 8.512 1.670 0.728 0.701 1.000 0.600 O 1.098 6 residues pruned to eliminate duplicates Z: 11 7.985 1.764 0.409 0.450 0.800 0.400 CB 1.337 11 residues pruned to eliminate duplicates Z: 14 8.832 1.672 0.684 0.393 0.923 0.385 CB 1.056 13 residues pruned to eliminate duplicates Z: 9 6.556 1.620 0.204 0.615 0.875 0.750 O 1.218 7 residues pruned to eliminate duplicates Z: 6 4.505 1.394 0.672 0.511 0.800 0.200 CB 1.069 3 residues pruned to eliminate duplicates Z: 6 4.049 1.847 0.331 0.425 0.600 0.600 N 1.327 6 residues pruned to eliminate duplicates Z: 18 12.172 1.983 0.475 0.368 0.765 0.529 CB 1.521 18 residues pruned to eliminate duplicates Z: 6 5.852 1.610 0.730 0.447 0.800 0.600 N 1.240 6 residues pruned to eliminate duplicates Z: 13 10.909 2.004 0.589 0.487 0.833 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 22 13.137 1.837 0.432 0.406 0.905 0.429 CB 1.329 22 residues pruned to eliminate duplicates Z: 14 14.715 2.037 0.526 0.460 0.923 0.385 CB 1.482 14 residues pruned to eliminate duplicates Z: 15 12.898 2.075 0.277 0.528 0.857 0.571 CB 1.476 15 residues pruned to eliminate duplicates Z: 12 14.115 2.194 0.339 0.576 0.818 0.455 CB 1.645 12 residues pruned to eliminate duplicates Z: 7 7.869 2.010 0.316 0.673 0.833 0.833 CB 1.243 7 residues pruned to eliminate duplicates Z: 21 12.929 1.861 0.524 0.459 0.800 0.450 CB 1.330 21 residues pruned to eliminate duplicates Z: 19 17.778 1.890 0.574 0.622 0.889 0.611 CB 1.412 19 residues pruned to eliminate duplicates Z: 19 16.033 1.950 0.441 0.596 0.833 0.556 N 1.471 19 residues pruned to eliminate duplicates Z: 19 18.976 1.944 0.496 0.624 0.944 0.611 CB 1.449 20 residues pruned to eliminate duplicates Z: 7 9.687 1.599 0.613 0.850 1.000 0.833 CB 1.136 8 residues pruned to eliminate duplicates Z: 14 12.961 1.848 0.308 0.822 0.923 0.846 CB 1.219 13 residues pruned to eliminate duplicates Z: 15 15.639 1.696 0.771 0.880 0.929 0.714 CB 1.086 15 residues pruned to eliminate duplicates Z: 13 10.097 1.820 0.623 0.513 0.833 0.417 CB 1.169 13 residues pruned to eliminate duplicates Z: 15 7.223 1.779 0.586 0.357 0.857 0.357 CB 0.932 15 residues pruned to eliminate duplicates Z: 15 8.229 1.792 0.631 0.404 0.857 0.429 CB 0.971 15 residues pruned to eliminate duplicates Z: 14 14.756 1.805 0.756 0.661 1.000 0.692 CB 1.112 25 residues pruned to eliminate duplicates Z: 11 13.163 1.743 0.822 0.808 0.900 0.900 CB 1.113 11 residues pruned to eliminate duplicates Z: 12 16.037 1.939 0.765 0.680 0.909 0.545 CB 1.317 12 residues pruned to eliminate duplicates Z: 12 12.591 1.814 0.504 0.758 0.909 0.455 CB 1.217 12 residues pruned to eliminate duplicates Z: 12 7.924 1.953 0.560 0.463 0.636 0.545 CB 1.280 12 residues pruned to eliminate duplicates Z: 9 16.976 2.054 1.158 0.525 0.875 0.500 CB 1.511 7 residues pruned to eliminate duplicates Z: 9 12.637 2.030 0.517 0.858 0.875 0.875 CB 1.222 9 residues pruned to eliminate duplicates Z: 10 11.340 1.910 0.482 0.674 0.778 0.556 CB 1.463 10 residues pruned to eliminate duplicates Z: 8 21.488 2.234 0.777 0.837 1.000 0.714 CB 1.531 10 residues pruned to eliminate duplicates Z: 8 11.838 2.089 0.806 0.790 0.714 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 9 4.460 1.770 0.315 0.427 0.625 0.375 CB 1.170 6 residues pruned to eliminate duplicates Z: 6 6.855 1.710 0.189 0.762 1.000 0.600 N 1.195 7 residues pruned to eliminate duplicates Z: 12 16.988 1.917 0.434 0.827 1.000 0.818 CB 1.404 15 residues pruned to eliminate duplicates Z: 11 17.449 1.817 0.794 0.818 0.900 0.800 CB 1.427 15 residues pruned to eliminate duplicates Z: 10 15.854 1.910 0.504 0.835 1.000 1.000 CB 1.378 9 residues pruned to eliminate duplicates Z: 11 15.780 1.917 0.756 0.837 1.000 0.800 CB 1.108 11 residues pruned to eliminate duplicates Z: 8 14.077 2.041 0.567 0.669 0.857 0.714 CB 1.660 8 residues pruned to eliminate duplicates Z: 11 10.306 1.981 0.206 0.470 0.900 0.600 CB 1.563 11 residues pruned to eliminate duplicates Z: 13 9.840 2.022 0.238 0.425 0.833 0.333 CB 1.471 13 residues pruned to eliminate duplicates Z: 13 9.390 2.002 0.374 0.419 0.750 0.500 N 1.429 13 residues pruned to eliminate duplicates Z: 12 12.226 2.040 0.364 0.534 0.909 0.455 CB 1.410 12 residues pruned to eliminate duplicates Z: 6 3.626 1.989 0.663 0.300 0.800 0.400 CB 0.766 6 residues pruned to eliminate duplicates Z: 24 11.752 1.759 0.313 0.419 0.913 0.435 CB 1.265 24 residues pruned to eliminate duplicates Z: 16 7.016 1.820 0.350 0.260 0.800 0.467 CB 1.213 16 residues pruned to eliminate duplicates Z: 20 17.701 2.034 0.288 0.583 0.947 0.526 CB 1.511 20 residues pruned to eliminate duplicates Z: 21 18.415 1.973 0.276 0.601 1.000 0.650 CB 1.485 21 residues pruned to eliminate duplicates Z: 14 8.771 1.886 0.171 0.391 0.923 0.385 CB 1.340 14 residues pruned to eliminate duplicates Z: 14 8.026 1.870 0.276 0.389 0.846 0.538 CB 1.240 14 residues pruned to eliminate duplicates Z: 13 9.852 1.866 0.541 0.380 0.917 0.500 CB 1.226 13 residues pruned to eliminate duplicates Z: 23 23.908 2.012 0.454 0.638 1.000 0.727 CB 1.531 25 residues pruned to eliminate duplicates Z: 14 22.583 1.941 0.497 0.891 1.000 0.846 N 1.549 12 residues pruned to eliminate duplicates Z: 13 23.603 2.007 0.541 0.889 1.000 0.833 N 1.587 14 residues pruned to eliminate duplicates Z: 15 15.721 1.852 0.387 0.754 0.857 0.571 O 1.523 15 residues pruned to eliminate duplicates Z: 28 22.180 1.880 0.494 0.662 0.926 0.630 CB 1.412 31 residues pruned to eliminate duplicates Z: 13 20.299 1.936 0.451 0.887 1.000 0.917 N 1.505 13 residues pruned to eliminate duplicates Z: 23 17.941 1.986 0.233 0.643 0.955 0.682 CB 1.431 23 residues pruned to eliminate duplicates Z: 22 23.559 2.045 0.394 0.694 1.000 0.667 CB 1.510 22 residues pruned to eliminate duplicates Z: 14 16.135 1.934 0.623 0.733 0.769 0.615 N 1.504 14 residues pruned to eliminate duplicates Z: 24 19.899 1.972 0.461 0.604 0.913 0.609 CB 1.428 24 residues pruned to eliminate duplicates Z: 24 22.865 1.962 0.532 0.708 1.000 0.609 CB 1.313 24 residues pruned to eliminate duplicates Z: 24 21.800 1.948 0.456 0.689 0.957 0.739 CB 1.410 24 residues pruned to eliminate duplicates Z: 22 23.742 1.993 0.483 0.701 0.952 0.571 N 1.532 22 residues pruned to eliminate duplicates Z: 28 17.288 1.918 0.339 0.576 0.852 0.519 CB 1.414 28 residues pruned to eliminate duplicates Z: 9 8.117 2.003 0.043 0.415 1.000 0.375 CB 1.501 18 residues pruned to eliminate duplicates Z: 6 4.368 1.952 0.135 0.278 0.800 0.600 CB 1.416 6 residues pruned to eliminate duplicates Z: 12 7.801 1.974 0.194 0.366 0.818 0.273 CB 1.408 12 residues pruned to eliminate duplicates Z: 8 8.651 1.965 0.004 0.741 1.000 0.571 CB 1.336 6 residues pruned to eliminate duplicates Z: 8 8.216 1.715 0.296 0.806 1.000 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 8 7.810 1.928 0.020 0.761 1.000 0.714 CB 1.190 8 residues pruned to eliminate duplicates Z: 22 8.413 1.658 0.284 0.443 0.714 0.429 N 1.280 12 residues pruned to eliminate duplicates Z: 8 9.057 1.969 0.066 0.765 1.000 0.714 CB 1.290 8 residues pruned to eliminate duplicates Z: 8 5.041 1.979 -0.098 0.736 0.714 0.571 CB 1.209 8 residues pruned to eliminate duplicates Z: 16 5.132 1.632 0.348 0.377 0.600 0.333 CB 1.145 23 residues pruned to eliminate duplicates Z: 6 7.012 1.630 0.721 0.784 0.800 0.600 CB 1.088 Z: 6 4.158 1.591 0.418 0.810 0.800 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 10 5.349 1.448 0.056 0.505 1.000 0.556 O 1.160 10 residues pruned to eliminate duplicates Z: 13 5.513 1.622 0.430 0.469 0.667 0.250 CB 1.062 13 residues pruned to eliminate duplicates Z: 9 4.518 1.503 0.126 0.450 1.000 0.625 N 0.994 9 residues pruned to eliminate duplicates Z: 12 17.719 1.866 0.501 0.774 1.000 0.545 O 1.497 12 residues pruned to eliminate duplicates Z: 12 18.096 1.865 0.691 0.753 0.909 0.455 O 1.519 12 residues pruned to eliminate duplicates Z: 12 14.623 1.876 0.389 0.724 0.909 0.455 O 1.520 12 residues pruned to eliminate duplicates Z: 15 9.936 1.804 0.450 0.418 0.786 0.357 CB 1.407 15 residues pruned to eliminate duplicates Z: 10 10.952 2.006 0.155 0.676 1.000 0.778 CB 1.340 10 residues pruned to eliminate duplicates Z: 13 13.660 1.986 0.484 0.619 0.917 0.667 CB 1.305 13 residues pruned to eliminate duplicates Z: 12 13.959 1.983 0.528 0.603 0.909 0.545 CB 1.385 12 residues pruned to eliminate duplicates Z: 12 9.028 1.982 0.078 0.574 0.818 0.273 CB 1.450 12 residues pruned to eliminate duplicates Z: 12 8.700 1.966 0.134 0.581 0.727 0.455 CB 1.497 12 residues pruned to eliminate duplicates Z: 13 10.882 1.891 0.375 0.500 0.833 0.417 CB 1.450 13 residues pruned to eliminate duplicates Z: 12 9.484 1.877 0.499 0.592 0.727 0.364 CB 1.280 12 residues pruned to eliminate duplicates Z: 17 13.412 1.799 0.588 0.630 0.875 0.438 CB 1.187 12 residues pruned to eliminate duplicates Z: 18 17.453 1.656 0.598 0.763 1.000 0.765 CB 1.266 18 residues pruned to eliminate duplicates Z: 18 14.995 1.674 0.360 0.742 1.000 0.588 O 1.286 17 residues pruned to eliminate duplicates Z: 18 17.034 1.718 0.550 0.730 0.941 0.529 CB 1.340 18 residues pruned to eliminate duplicates Z: 6 9.842 2.029 0.520 0.522 1.000 0.800 CB 1.397 Z: 12 11.480 1.832 0.405 0.710 0.818 0.636 CB 1.358 10 residues pruned to eliminate duplicates Z: 11 14.028 1.883 0.349 0.710 1.000 0.300 CB 1.443 26 residues pruned to eliminate duplicates Z: 12 12.112 1.841 0.437 0.766 0.909 0.727 CB 1.199 12 residues pruned to eliminate duplicates Z: 11 15.137 2.022 0.412 0.741 0.900 0.500 N 1.501 11 residues pruned to eliminate duplicates Z: 11 14.026 1.910 0.570 0.771 1.000 0.400 N 1.164 11 residues pruned to eliminate duplicates Z: 23 11.479 1.668 0.400 0.509 0.864 0.227 CB 1.203 19 residues pruned to eliminate duplicates Z: 16 13.817 1.871 0.438 0.756 0.933 0.467 CB 1.131 14 residues pruned to eliminate duplicates Z: 11 8.068 1.861 0.368 0.686 0.700 0.400 CB 1.207 11 residues pruned to eliminate duplicates Z: 15 12.960 1.956 0.478 0.672 0.857 0.357 CB 1.193 15 residues pruned to eliminate duplicates Z: 7 2.563 1.758 0.220 0.288 0.667 0.167 O 0.930 7 residues pruned to eliminate duplicates Z: 6 3.376 1.932 0.154 0.129 0.800 0.400 N 1.345 6 residues pruned to eliminate duplicates Z: 14 7.651 1.826 0.570 0.327 0.692 0.385 CB 1.294 14 residues pruned to eliminate duplicates Z: 15 8.316 1.905 0.682 0.220 0.714 0.214 CB 1.349 11 residues pruned to eliminate duplicates Z: 6 6.245 1.619 0.386 0.443 1.000 0.600 CB 1.321 Z: 12 14.668 1.840 0.394 0.818 1.000 1.000 CB 1.308 17 residues pruned to eliminate duplicates Z: 11 13.731 1.842 0.503 0.914 1.000 0.900 CB 1.110 11 residues pruned to eliminate duplicates Z: 7 3.072 1.474 0.516 0.251 0.833 0.500 CB 0.897 7 residues pruned to eliminate duplicates Z: 14 13.654 1.891 0.687 0.602 0.846 0.692 CB 1.273 14 residues pruned to eliminate duplicates Z: 11 12.847 1.795 0.514 0.709 0.900 0.700 N 1.374 20 residues pruned to eliminate duplicates Z: 9 16.706 1.960 0.482 0.924 1.000 1.000 CB 1.428 9 residues pruned to eliminate duplicates Z: 12 12.087 1.806 0.548 0.648 0.909 0.636 CB 1.249 12 residues pruned to eliminate duplicates Z: 11 11.396 1.883 0.741 0.538 0.800 0.500 N 1.323 11 residues pruned to eliminate duplicates Z: 8 19.612 2.043 1.133 0.850 0.857 0.571 N 1.470 8 residues pruned to eliminate duplicates Z: 10 13.979 1.803 0.962 0.787 0.778 0.778 N 1.316 10 residues pruned to eliminate duplicates Z: 8 11.734 1.733 0.729 0.791 0.857 0.429 CB 1.338 6 residues pruned to eliminate duplicates Z: 7 11.762 1.611 0.657 0.820 1.000 0.833 O 1.363 7 residues pruned to eliminate duplicates Z: 10 10.936 1.627 0.497 0.863 1.000 0.889 CB 1.098 10 residues pruned to eliminate duplicates Z: 10 9.572 1.856 0.462 0.597 0.778 0.444 N 1.378 10 residues pruned to eliminate duplicates Z: 10 7.685 1.832 0.337 0.620 0.667 0.444 N 1.401 10 residues pruned to eliminate duplicates Z: 11 7.791 1.716 0.556 0.693 0.700 0.400 N 1.105 11 residues pruned to eliminate duplicates Z: 11 13.514 1.808 0.803 0.643 0.900 0.400 N 1.274 12 residues pruned to eliminate duplicates Z: 7 4.838 1.746 0.530 0.333 0.667 0.333 N 1.332 Z: 8 3.966 1.408 0.536 0.414 0.714 0.571 CB 1.062 7 residues pruned to eliminate duplicates Z: 10 13.655 1.982 0.563 0.663 0.889 0.667 CB 1.421 10 residues pruned to eliminate duplicates Z: 10 14.425 1.902 0.461 0.682 1.000 0.444 CB 1.465 10 residues pruned to eliminate duplicates Z: 11 16.815 2.021 0.535 0.583 1.000 0.600 CB 1.582 11 residues pruned to eliminate duplicates Z: 13 14.429 1.940 0.576 0.519 0.917 0.667 N 1.458 13 residues pruned to eliminate duplicates Z: 10 8.353 1.915 0.326 0.555 0.778 0.667 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 17.743 2.052 0.522 0.566 1.000 0.600 CB 1.684 11 residues pruned to eliminate duplicates Z: 12 10.686 1.986 0.549 0.475 0.818 0.455 CB 1.313 12 residues pruned to eliminate duplicates Z: 13 9.838 1.956 0.479 0.619 0.750 0.417 CB 1.169 13 residues pruned to eliminate duplicates Z: 16 15.315 1.796 0.465 0.689 0.933 0.600 CB 1.354 15 residues pruned to eliminate duplicates Z: 14 16.107 1.938 0.482 0.729 0.846 0.462 O 1.496 14 residues pruned to eliminate duplicates Z: 14 15.802 1.874 0.405 0.715 1.000 0.615 CB 1.370 14 residues pruned to eliminate duplicates Z: 8 5.036 1.778 0.756 0.329 0.571 0.286 N 1.287 8 residues pruned to eliminate duplicates Z: 8 2.603 1.632 0.064 0.160 0.714 0.286 CB 1.203 Z: 10 7.812 1.883 0.295 0.677 0.889 0.222 CB 1.020 9 residues pruned to eliminate duplicates Z: 9 10.862 1.990 0.510 0.831 1.000 0.875 CB 0.961 11 residues pruned to eliminate duplicates Z: 10 10.125 2.008 0.348 0.770 0.889 0.556 CB 1.105 10 residues pruned to eliminate duplicates Z: 7 9.531 2.031 0.503 0.863 0.833 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 8 11.926 2.073 0.701 0.667 1.000 0.429 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 9.556 2.011 0.422 0.765 0.714 0.286 CB 1.398 7 residues pruned to eliminate duplicates Z: 11 11.121 1.865 0.360 0.821 1.000 0.500 CB 1.050 10 residues pruned to eliminate duplicates Z: 11 10.737 1.843 0.542 0.792 0.900 0.400 CB 1.027 11 residues pruned to eliminate duplicates 452 residues left after pruning, divided into chains as follows: A: 17 B: 6 C: 11 D: 9 E: 8 F: 13 G: 10 H: 7 I: 10 J: 11 K: 14 L: 10 M: 28 N: 13 O: 28 P: 17 Q: 14 R: 24 S: 14 T: 11 U: 12 V: 23 W: 18 X: 21 Y: 11 Z: 11 Z: 8 Z: 15 Z: 8 Z: 11 Z: 32 Z: 7 CC for partial structure against native data = 19.11 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.520, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.636, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4255 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 914 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.340 2.041 0.385 0.788 0.917 0.750 CB 1.586 B: 12 13.909 1.945 0.208 0.841 0.909 0.818 CB 1.465 C: 7 9.453 1.756 0.650 0.728 0.833 0.667 O 1.302 D: 13 25.184 1.990 0.700 0.819 1.000 0.833 O 1.630 E: 8 7.646 1.864 0.299 0.805 0.714 0.714 CB 1.280 F: 18 25.985 1.887 0.769 0.797 1.000 0.588 CB 1.456 G: 15 14.048 1.878 0.625 0.568 0.929 0.429 CB 1.241 9 residues pruned to eliminate duplicates H: 11 18.584 1.762 0.776 0.860 1.000 0.900 N 1.381 11 residues pruned to eliminate duplicates I: 16 16.122 1.916 0.321 0.873 0.933 0.867 CB 1.284 J: 14 21.174 2.150 0.662 0.581 0.923 0.615 N 1.646 10 residues pruned to eliminate duplicates K: 7 3.423 1.815 0.040 0.653 0.833 0.667 CB 0.771 L: 11 13.585 1.879 0.262 0.773 0.900 0.900 O 1.580 11 residues pruned to eliminate duplicates M: 11 7.221 2.082 0.309 0.412 0.700 0.600 CB 1.313 N: 12 8.061 2.045 -0.050 0.481 0.909 0.455 CB 1.402 O: 17 14.800 2.007 0.499 0.486 0.875 0.562 CB 1.425 17 residues pruned to eliminate duplicates P: 9 13.719 2.002 0.492 0.750 0.875 0.625 CB 1.485 8 residues pruned to eliminate duplicates Q: 7 14.154 2.138 0.557 0.863 0.833 0.833 CB 1.528 R: 13 14.278 1.685 0.489 0.748 1.000 0.667 CB 1.316 S: 14 19.146 1.884 0.776 0.701 0.846 0.615 CB 1.562 14 residues pruned to eliminate duplicates T: 17 10.989 1.955 0.150 0.435 0.938 0.625 CB 1.393 U: 11 6.967 1.910 0.633 0.312 0.700 0.400 CB 1.242 V: 12 12.088 1.625 0.726 0.645 0.909 0.545 N 1.248 7 residues pruned to eliminate duplicates W: 14 13.144 1.818 0.368 0.834 0.923 0.692 CB 1.191 11 residues pruned to eliminate duplicates X: 11 18.139 2.002 0.577 0.879 1.000 0.600 CB 1.317 11 residues pruned to eliminate duplicates Y: 10 6.738 1.996 0.214 0.698 0.667 0.556 CB 1.161 Z: 11 9.919 1.834 0.573 0.770 0.800 0.300 CB 1.070 11 residues pruned to eliminate duplicates Z: 12 9.767 2.012 0.074 0.331 1.000 0.182 CB 1.641 12 residues pruned to eliminate duplicates Z: 7 4.884 1.792 0.262 0.706 0.833 0.667 CB 0.878 Z: 7 12.402 1.956 0.328 0.853 1.000 1.000 CB 1.440 7 residues pruned to eliminate duplicates Z: 8 7.004 2.011 0.509 0.795 1.000 0.714 CB 0.673 Z: 9 6.746 2.022 -0.040 0.448 0.875 0.375 N 1.480 9 residues pruned to eliminate duplicates Z: 11 7.342 2.009 0.204 0.290 0.800 0.400 CB 1.519 11 residues pruned to eliminate duplicates Z: 20 6.944 1.745 0.214 0.288 0.737 0.421 CB 1.295 13 residues pruned to eliminate duplicates Z: 13 16.995 1.836 0.750 0.806 0.833 0.667 CB 1.402 13 residues pruned to eliminate duplicates Z: 6 3.216 1.396 0.187 0.453 0.800 0.600 N 1.138 Z: 11 19.561 2.084 0.236 0.867 1.000 0.800 CB 1.757 11 residues pruned to eliminate duplicates Z: 12 14.987 2.016 0.343 0.810 0.818 0.545 CB 1.556 12 residues pruned to eliminate duplicates Z: 16 10.247 1.819 0.342 0.715 0.867 0.733 CB 1.029 Z: 7 5.654 1.669 0.647 0.394 0.833 0.500 N 1.127 Z: 12 6.316 1.725 0.354 0.407 0.727 0.545 CB 1.236 Z: 10 5.901 1.776 0.392 0.598 0.778 0.556 CB 0.932 Z: 12 8.233 1.930 0.333 0.455 0.727 0.545 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 12.709 1.926 0.322 0.903 1.000 0.833 CB 1.027 12 residues pruned to eliminate duplicates Z: 12 15.204 1.881 0.466 0.873 1.000 0.909 CB 1.211 9 residues pruned to eliminate duplicates Z: 8 4.054 1.724 0.913 0.256 0.571 0.286 CB 1.076 Z: 13 7.550 1.910 0.264 0.439 0.750 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 13 15.979 1.905 0.325 0.886 1.000 0.750 CB 1.319 16 residues pruned to eliminate duplicates Z: 17 10.905 1.896 0.401 0.549 0.938 0.625 CB 1.044 11 residues pruned to eliminate duplicates Z: 17 19.540 1.772 0.667 0.786 1.000 0.750 CB 1.285 17 residues pruned to eliminate duplicates Z: 6 2.495 1.719 0.417 0.129 0.600 0.200 O 1.214 Z: 6 2.283 1.913 -0.023 0.255 0.600 0.400 CB 1.205 Z: 16 16.894 1.890 0.633 0.839 0.933 0.600 CB 1.131 16 residues pruned to eliminate duplicates Z: 11 6.412 1.874 0.242 0.344 0.800 0.200 CB 1.290 Z: 8 7.432 2.015 0.411 0.896 1.000 1.000 CB 0.708 Z: 12 15.234 2.148 0.319 0.752 0.909 0.455 CB 1.424 12 residues pruned to eliminate duplicates Z: 7 2.003 1.615 0.075 0.382 0.500 0.500 CB 1.068 Z: 12 20.840 2.058 0.539 0.890 1.000 0.636 CB 1.427 11 residues pruned to eliminate duplicates Z: 7 2.821 1.508 0.197 0.393 0.833 0.500 N 0.857 Z: 8 8.480 1.889 0.350 0.670 0.714 0.571 CB 1.504 8 residues pruned to eliminate duplicates Z: 9 8.005 1.738 0.456 0.826 1.000 0.750 CB 0.844 9 residues pruned to eliminate duplicates Z: 9 3.224 1.643 -0.098 0.405 0.750 0.375 N 1.133 Z: 7 10.894 1.785 0.991 0.810 0.833 0.667 N 1.146 7 residues pruned to eliminate duplicates Z: 8 6.000 1.516 0.103 0.655 1.000 0.571 O 1.174 Z: 8 7.861 1.853 0.382 0.837 1.000 0.857 CB 0.868 Z: 11 13.083 1.460 0.861 0.884 1.000 1.000 CB 1.101 11 residues pruned to eliminate duplicates Z: 9 9.468 1.822 0.670 0.825 0.875 0.750 N 0.949 7 residues pruned to eliminate duplicates Z: 9 5.556 1.755 0.613 0.411 0.625 0.500 O 1.219 9 residues pruned to eliminate duplicates Z: 11 4.209 1.717 0.371 0.186 0.700 0.300 N 1.177 10 residues pruned to eliminate duplicates Z: 8 8.435 1.731 0.523 0.761 1.000 0.714 CB 0.959 6 residues pruned to eliminate duplicates Z: 8 7.516 2.077 0.563 0.888 1.000 0.857 CB 0.631 8 residues pruned to eliminate duplicates Z: 13 17.655 1.953 0.336 0.895 1.000 0.917 CB 1.400 13 residues pruned to eliminate duplicates Z: 9 5.270 1.661 0.617 0.179 0.875 0.500 CB 1.169 Z: 12 3.174 1.532 0.522 0.296 0.636 0.182 CB 0.811 Z: 6 3.242 1.684 0.312 0.403 0.800 0.400 CB 0.908 6 residues pruned to eliminate duplicates Z: 10 8.137 1.898 0.159 0.656 0.889 0.778 CB 1.200 Z: 15 11.538 1.904 0.367 0.817 0.929 0.714 CB 0.969 16 residues pruned to eliminate duplicates Z: 15 6.668 1.797 0.251 0.269 0.786 0.429 CB 1.312 12 residues pruned to eliminate duplicates Z: 7 7.177 1.833 0.427 0.760 0.833 0.833 CB 1.067 Z: 6 7.092 1.855 0.312 0.710 0.800 0.400 CB 1.346 Z: 9 6.719 1.946 0.270 0.508 1.000 0.625 CB 0.953 Z: 17 12.750 1.753 0.285 0.709 0.938 0.625 CB 1.249 17 residues pruned to eliminate duplicates Z: 9 8.634 1.649 0.579 0.649 0.875 0.500 CB 1.166 Z: 6 3.015 1.717 0.285 0.391 0.600 0.200 N 1.144 Z: 7 6.641 1.650 0.523 0.499 0.833 0.500 CB 1.297 Z: 7 3.764 1.743 -0.054 0.492 0.833 0.333 CB 1.127 7 residues pruned to eliminate duplicates Z: 11 10.691 1.881 0.365 0.686 0.900 0.600 CB 1.233 Z: 7 4.716 1.287 0.787 0.450 0.833 0.500 O 1.057 Z: 7 4.829 1.747 0.408 0.404 0.667 0.333 N 1.330 Z: 7 2.479 1.558 0.162 0.314 0.833 0.667 N 0.824 Z: 8 8.499 2.110 -0.154 0.668 1.000 0.714 CB 1.540 8 residues pruned to eliminate duplicates Z: 6 3.247 1.760 0.318 0.706 0.800 0.400 CB 0.649 Z: 7 7.796 1.813 0.308 0.852 1.000 0.833 CB 0.993 Z: 6 5.870 1.891 0.188 0.669 1.000 0.800 CB 0.999 Z: 9 9.248 1.689 0.245 0.881 1.000 0.875 CB 1.126 7 residues pruned to eliminate duplicates Z: 17 6.804 1.789 0.134 0.406 0.812 0.438 CB 1.140 18 residues pruned to eliminate duplicates Z: 9 6.231 1.719 0.287 0.355 0.875 0.500 N 1.331 Z: 8 7.443 1.864 0.329 0.466 1.000 0.286 CB 1.176 8 residues pruned to eliminate duplicates Z: 20 11.950 1.719 0.759 0.605 0.789 0.316 CB 1.039 20 residues pruned to eliminate duplicates Z: 8 10.390 1.582 1.189 0.862 1.000 0.714 CB 0.833 8 residues pruned to eliminate duplicates Z: 6 2.120 1.429 0.404 0.425 0.800 0.800 N 0.638 Z: 9 2.782 1.438 0.022 0.275 0.750 0.625 O 1.151 8 residues pruned to eliminate duplicates Z: 11 3.535 1.626 0.083 0.258 0.700 0.400 CB 1.196 Z: 11 16.448 1.905 0.464 0.860 1.000 0.700 O 1.371 11 residues pruned to eliminate duplicates Z: 13 15.152 1.727 0.734 0.757 0.833 0.583 O 1.395 10 residues pruned to eliminate duplicates Z: 13 8.398 1.869 0.312 0.402 0.833 0.417 N 1.315 13 residues pruned to eliminate duplicates Z: 17 13.105 1.752 0.549 0.899 1.000 0.938 CB 0.863 Z: 8 7.541 1.983 0.621 0.815 0.571 0.571 CB 1.180 6 residues pruned to eliminate duplicates Z: 11 2.324 1.673 0.381 0.070 0.600 0.400 N 0.931 7 residues pruned to eliminate duplicates Z: 6 2.001 1.572 -0.007 0.100 0.800 0.800 N 1.195 Z: 11 5.839 1.712 0.244 0.436 0.800 0.300 CB 1.157 4 residues pruned to eliminate duplicates Z: 10 3.905 1.460 0.212 0.419 0.778 0.556 CB 1.029 Z: 8 6.128 1.900 0.489 0.584 0.571 0.429 CB 1.322 Z: 8 7.607 2.002 0.461 0.719 0.857 0.571 CB 0.941 7 residues pruned to eliminate duplicates Z: 9 9.719 1.792 0.506 0.719 1.000 0.500 CB 1.045 Z: 8 4.491 1.850 0.185 0.793 1.000 0.857 CB 0.599 7 residues pruned to eliminate duplicates Z: 7 4.258 1.845 1.287 0.612 0.667 0.500 CB 0.555 Z: 8 3.327 1.749 0.469 0.665 0.714 0.429 CB 0.588 Z: 9 7.431 1.795 0.619 0.555 0.875 0.375 CB 0.979 Z: 14 18.503 1.862 0.311 0.886 1.000 0.846 CB 1.516 14 residues pruned to eliminate duplicates Z: 14 7.608 1.626 0.450 0.351 0.846 0.538 CB 1.244 10 residues pruned to eliminate duplicates Z: 10 12.304 1.858 0.265 0.751 1.000 0.667 CB 1.396 6 residues pruned to eliminate duplicates Z: 9 5.450 1.735 -0.034 0.560 1.000 0.500 N 1.084 Z: 8 2.708 1.717 0.213 0.425 0.571 0.429 CB 0.930 Z: 6 3.272 1.583 0.567 0.437 0.600 0.400 N 1.050 Z: 8 5.298 1.656 0.313 0.734 0.571 0.429 CB 1.305 8 residues pruned to eliminate duplicates Z: 17 8.290 1.908 0.377 0.621 0.625 0.438 CB 1.126 9 residues pruned to eliminate duplicates Z: 14 14.574 1.814 0.570 0.787 0.846 0.769 CB 1.303 14 residues pruned to eliminate duplicates Z: 6 6.974 1.890 0.302 0.817 0.800 0.400 CB 1.203 Z: 6 7.626 1.764 0.805 0.604 0.800 0.600 CB 1.212 Z: 11 6.995 1.969 0.200 0.443 0.900 0.400 CB 1.104 12 residues pruned to eliminate duplicates Z: 10 5.970 1.928 0.087 0.757 1.000 0.556 CB 0.755 7 residues pruned to eliminate duplicates Z: 10 18.534 1.912 0.825 0.860 1.000 1.000 CB 1.301 10 residues pruned to eliminate duplicates Z: 7 4.012 1.516 0.118 0.460 0.833 0.667 CB 1.208 Z: 6 3.865 1.675 0.327 0.643 0.800 0.800 CB 0.851 Z: 6 3.727 1.533 0.172 0.433 0.800 0.400 N 1.243 Z: 12 16.308 1.778 0.653 0.840 0.909 0.818 CB 1.373 8 residues pruned to eliminate duplicates Z: 6 3.056 1.583 0.211 0.523 0.800 0.400 CB 0.871 Z: 6 9.056 1.904 0.733 0.511 0.800 0.600 N 1.519 Z: 7 3.311 1.702 0.283 0.181 0.667 0.167 C 1.363 Z: 6 4.946 1.770 0.985 0.284 0.600 0.400 CB 1.339 Z: 7 4.688 1.654 0.495 0.531 0.833 0.500 CB 0.901 7 residues pruned to eliminate duplicates Z: 7 2.030 1.482 0.301 0.361 0.667 0.667 CB 0.749 Z: 6 6.645 1.847 0.157 0.786 1.000 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 6 5.055 1.939 -0.125 0.550 1.000 0.600 CB 1.269 Z: 22 11.467 1.872 0.263 0.539 0.810 0.476 CB 1.258 10 residues pruned to eliminate duplicates Z: 7 3.981 1.592 -0.128 0.710 1.000 0.833 CB 0.968 Z: 6 4.162 1.427 0.261 0.580 1.000 0.400 CB 0.958 Z: 6 2.169 1.472 0.681 0.836 0.800 0.600 CB 0.367 Z: 6 8.319 1.698 0.519 0.828 1.000 0.800 N 1.086 6 residues pruned to eliminate duplicates Z: 7 5.555 1.758 0.579 0.455 0.833 0.500 CB 1.026 Z: 9 4.611 1.419 0.147 0.380 1.000 0.375 N 1.138 Z: 8 8.669 1.879 0.452 0.775 1.000 1.000 CB 0.942 Z: 8 5.697 1.579 0.209 0.495 0.857 0.857 CB 1.322 Z: 7 4.529 1.666 0.340 0.679 1.000 0.833 CB 0.703 7 residues pruned to eliminate duplicates Z: 21 7.278 1.701 0.489 0.312 0.800 0.450 CB 0.989 21 residues pruned to eliminate duplicates Z: 6 2.574 1.665 0.098 0.391 0.800 0.600 N 0.883 Z: 13 6.481 1.708 0.514 0.347 0.667 0.500 CB 1.282 9 residues pruned to eliminate duplicates Z: 15 6.610 1.551 0.376 0.484 0.857 0.429 CB 0.981 Z: 15 7.220 1.575 0.350 0.380 0.929 0.429 N 1.110 5 residues pruned to eliminate duplicates Z: 20 6.847 1.820 0.202 0.336 0.737 0.368 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 3.580 1.613 0.321 0.427 0.750 0.250 CB 0.855 Z: 6 2.630 1.614 0.042 0.486 0.800 0.800 N 0.886 Z: 6 2.222 1.308 0.518 0.375 0.800 0.600 CB 0.715 Z: 10 4.588 1.902 0.210 0.348 0.667 0.111 CB 1.175 Z: 19 9.880 1.735 0.151 0.442 0.889 0.500 CB 1.392 19 residues pruned to eliminate duplicates 6 1.505 1.239 0.781 0.293 0.600 0.400 CB 0.641 ? Z: 7 7.674 1.901 0.310 0.852 1.000 0.833 CB 0.930 7 residues pruned to eliminate duplicates Z: 7 3.644 1.801 -0.018 0.752 0.833 0.833 CB 0.806 Z: 13 21.454 1.935 0.741 0.839 0.917 0.750 N 1.497 13 residues pruned to eliminate duplicates Z: 8 4.055 1.457 0.481 0.314 0.714 0.286 N 1.222 Z: 6 3.344 1.498 0.055 0.758 1.000 0.800 N 0.752 Z: 11 4.547 1.578 1.047 0.139 0.700 0.500 CB 0.995 Z: 13 7.928 1.858 0.082 0.591 0.917 0.667 CB 1.139 Z: 8 5.838 1.829 0.411 0.532 0.714 0.571 CB 1.160 8 residues pruned to eliminate duplicates Z: 11 10.706 1.718 0.227 0.700 1.000 0.500 O 1.339 15 residues pruned to eliminate duplicates Z: 12 5.995 1.561 0.325 0.518 0.818 0.455 CB 1.049 Z: 6 4.590 1.895 0.532 0.296 0.600 0.400 CB 1.481 Z: 11 14.610 1.888 0.441 0.812 1.000 0.800 CB 1.294 12 residues pruned to eliminate duplicates Z: 10 6.833 2.061 -0.087 0.453 0.889 0.556 CB 1.429 9 residues pruned to eliminate duplicates Z: 6 2.294 1.408 0.560 0.481 0.600 0.600 CB 0.793 6 residues pruned to eliminate duplicates Z: 8 4.315 1.768 0.065 0.659 0.714 0.571 CB 1.047 8 residues pruned to eliminate duplicates Z: 11 7.507 2.027 -0.041 0.855 1.000 0.800 CB 0.901 6 residues pruned to eliminate duplicates Z: 9 11.636 1.855 0.299 0.787 0.875 0.750 CB 1.517 9 residues pruned to eliminate duplicates Z: 15 17.552 2.000 0.355 0.825 1.000 0.786 CB 1.306 14 residues pruned to eliminate duplicates Z: 8 4.794 1.460 0.689 0.336 0.714 0.286 N 1.230 Z: 7 4.150 1.545 0.409 0.406 0.833 0.333 N 1.031 Z: 14 9.326 1.984 0.307 0.394 0.846 0.385 CB 1.318 14 residues pruned to eliminate duplicates Z: 8 6.315 1.506 0.398 0.700 0.857 0.857 CB 1.102 7 residues pruned to eliminate duplicates Z: 6 3.864 1.367 0.714 0.461 0.800 0.400 N 0.960 Z: 7 17.773 2.076 0.643 0.736 1.000 0.833 CA 1.721 7 residues pruned to eliminate duplicates Z: 6 7.710 1.751 0.473 0.594 1.000 0.800 CB 1.221 6 residues pruned to eliminate duplicates Z: 6 7.175 1.711 0.274 0.680 1.000 0.600 O 1.248 Z: 8 2.588 1.443 0.081 0.592 1.000 0.714 CB 0.574 Z: 7 3.422 1.561 0.903 0.434 0.500 0.500 N 1.007 Z: 8 4.366 1.377 0.579 0.447 0.714 0.429 CB 1.122 Z: 6 3.620 1.370 0.705 0.489 0.800 0.800 CB 0.876 Z: 13 5.678 1.962 0.143 0.252 0.750 0.417 CB 1.296 13 residues pruned to eliminate duplicates Z: 6 3.996 1.757 0.359 0.261 0.800 0.600 CB 1.231 9 1.918 1.654 0.256 0.097 0.625 0.250 CB 0.875 ? Z: 14 17.482 1.813 0.545 0.855 0.923 0.769 CB 1.384 14 residues pruned to eliminate duplicates Z: 6 2.815 1.503 0.821 0.446 0.800 0.400 CB 0.608 Z: 6 6.816 1.278 0.995 0.566 1.000 0.200 N 1.122 Z: 11 9.005 1.619 0.666 0.819 0.800 0.400 CB 1.000 9 residues pruned to eliminate duplicates Z: 6 2.753 1.530 0.097 0.522 0.800 0.400 CB 0.897 Z: 6 4.279 0.959 1.196 0.753 1.000 0.200 C 0.725 Z: 10 3.509 1.402 0.372 0.335 0.667 0.333 N 1.091 Z: 6 4.024 1.827 0.224 0.621 1.000 0.400 CB 0.718 6 residues pruned to eliminate duplicates 7 1.941 1.158 0.298 0.340 1.000 0.333 CB 0.627 ? Z: 7 4.142 1.772 1.034 0.393 0.500 0.500 CB 1.051 Z: 6 3.317 1.583 0.237 0.612 0.800 0.400 O 0.852 Z: 8 5.733 1.852 0.205 0.743 0.714 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 10 9.821 1.761 0.458 0.715 0.889 0.556 CB 1.181 10 residues pruned to eliminate duplicates Z: 8 4.228 1.648 0.662 0.439 0.714 0.429 N 0.869 Z: 11 5.099 1.696 0.332 0.458 0.700 0.400 CB 1.065 11 residues pruned to eliminate duplicates Z: 8 2.095 1.504 0.463 0.247 0.571 0.571 CB 0.843 Z: 7 3.159 1.769 0.304 0.399 0.833 0.833 CB 0.747 15 residues pruned to eliminate duplicates Z: 6 4.297 1.524 0.280 0.541 0.800 0.600 N 1.183 6 residues pruned to eliminate duplicates 6 1.941 1.328 -0.017 0.356 0.800 0.400 C 0.971 ? Z: 6 2.403 1.307 0.461 0.261 0.800 0.600 O 0.925 Z: 9 4.338 1.496 0.589 0.305 0.750 0.500 CB 1.069 9 residues pruned to eliminate duplicates Z: 11 4.538 1.736 0.655 0.496 0.800 0.400 CB 0.627 Z: 6 4.413 1.340 0.535 0.652 0.800 0.400 O 1.041 Z: 6 3.233 1.459 0.163 0.441 0.800 0.600 CB 1.132 Z: 7 3.905 1.691 0.286 0.474 0.833 0.667 CB 0.903 Z: 6 5.009 1.395 0.344 0.612 1.000 0.600 N 1.074 5 residues pruned to eliminate duplicates Z: 7 3.604 2.017 0.066 0.305 0.667 0.500 CB 1.275 7 residues pruned to eliminate duplicates Z: 8 5.827 1.873 0.395 0.404 0.714 0.571 CB 1.306 8 residues pruned to eliminate duplicates Z: 6 6.121 1.530 0.585 0.596 1.000 0.800 CB 1.030 Z: 11 5.203 1.722 0.158 0.677 0.800 0.700 CB 0.877 11 residues pruned to eliminate duplicates Z: 7 5.432 1.551 0.552 0.431 1.000 0.500 CB 0.990 7 residues pruned to eliminate duplicates Z: 7 4.693 1.514 0.328 0.510 1.000 0.500 CB 0.943 Z: 6 6.768 1.614 0.524 0.353 1.000 0.600 CA 1.443 Z: 11 4.015 1.723 0.034 0.574 0.600 0.400 O 1.106 11 residues pruned to eliminate duplicates Z: 6 3.427 1.553 -0.103 0.780 1.000 0.800 CB 0.860 Z: 9 3.569 1.307 0.739 0.823 0.875 0.375 CB 0.480 6 residues pruned to eliminate duplicates Z: 11 3.575 1.525 0.270 0.197 0.700 0.500 CB 1.196 6 residues pruned to eliminate duplicates Z: 13 9.532 1.814 0.092 0.827 1.000 0.583 CB 1.047 13 residues pruned to eliminate duplicates Z: 15 6.593 1.607 0.236 0.500 0.857 0.500 CB 1.035 5 residues pruned to eliminate duplicates Z: 6 4.973 1.638 0.234 0.724 1.000 0.600 CB 0.899 6 residues pruned to eliminate duplicates Z: 6 3.798 1.701 0.777 0.470 0.600 0.400 CB 0.966 Z: 10 3.491 1.757 0.458 0.404 0.889 0.667 CB 0.565 Z: 10 3.807 1.384 0.384 0.334 0.778 0.333 N 1.021 Z: 6 3.894 1.395 0.858 0.755 0.800 0.600 CB 0.669 7 1.427 1.216 0.239 0.083 0.667 0.500 O 0.994 ? Z: 9 11.205 1.812 0.487 0.743 1.000 0.500 O 1.183 15 residues pruned to eliminate duplicates Z: 7 3.193 1.663 -0.083 0.480 1.000 0.667 CB 0.872 8 residues pruned to eliminate duplicates Z: 10 4.633 1.603 0.580 0.382 0.778 0.556 N 0.889 Z: 13 8.059 1.822 0.453 0.531 0.833 0.667 CB 1.023 13 residues pruned to eliminate duplicates Z: 6 3.211 1.563 -0.008 0.295 1.000 0.600 N 1.165 Z: 10 17.369 1.888 0.634 0.864 1.000 0.889 CB 1.376 10 residues pruned to eliminate duplicates Z: 15 5.028 1.716 0.337 0.286 0.714 0.357 CB 1.044 Z: 14 15.861 2.012 0.245 0.768 0.923 0.692 CB 1.500 14 residues pruned to eliminate duplicates Z: 12 5.517 1.577 0.342 0.313 0.818 0.455 CB 1.181 12 residues pruned to eliminate duplicates 6 1.526 1.370 0.024 0.292 0.600 0.400 N 1.023 ? Z: 7 2.019 1.422 0.349 0.299 0.833 0.500 CB 0.646 Z: 10 10.318 1.905 0.242 0.806 1.000 0.667 CB 1.113 10 residues pruned to eliminate duplicates Z: 8 3.859 1.447 0.419 0.638 0.714 0.571 CB 0.874 6 residues pruned to eliminate duplicates Z: 6 3.620 1.948 0.311 0.480 0.800 0.400 CB 0.808 Z: 7 7.086 1.745 0.248 0.808 0.833 0.667 CB 1.219 Z: 7 2.628 1.664 0.905 0.825 0.833 0.667 CB 0.306 Z: 12 5.230 1.612 0.660 0.669 0.727 0.364 CB 0.693 12 residues pruned to eliminate duplicates 6 1.310 1.509 0.501 0.397 0.600 0.600 CB 0.481 ? Z: 12 3.265 1.482 0.206 0.213 0.818 0.455 CB 0.945 Z: 6 4.751 1.632 0.421 0.661 1.000 0.600 CB 0.789 Z: 6 2.098 1.473 0.020 0.299 0.800 0.400 CB 0.977 7 1.167 1.272 0.401 0.401 0.667 0.333 CB 0.445 ? Z: 7 2.414 1.365 -0.138 0.512 0.833 0.833 O 0.993 6 1.565 1.547 0.502 0.310 0.600 0.400 CB 0.620 ? Z: 6 2.534 1.294 0.343 0.477 0.800 0.600 CB 0.834 6 1.361 1.481 0.038 0.307 0.600 0.400 CB 0.817 ? Z: 9 3.322 1.458 0.569 0.342 0.750 0.500 CB 0.813 Z: 8 2.114 1.516 0.340 0.269 0.571 0.143 CB 0.895 Z: 7 3.287 1.547 0.690 0.362 0.667 0.500 CB 0.893 6 1.508 1.402 0.282 0.309 0.600 0.400 CB 0.773 ? Z: 6 4.586 1.263 0.714 0.733 1.000 0.800 N 0.768 Z: 7 3.960 1.761 0.113 0.237 0.833 0.333 CB 1.344 Z: 18 13.589 2.003 0.509 0.603 0.824 0.529 CB 1.200 18 residues pruned to eliminate duplicates 9 1.970 1.317 0.722 0.177 0.500 0.250 N 0.906 ? Z: 11 4.989 1.557 0.599 0.369 0.700 0.600 O 1.041 11 residues pruned to eliminate duplicates Z: 7 2.573 1.458 0.274 0.249 0.667 0.333 N 1.134 6 1.971 1.544 0.395 0.298 0.600 0.400 CB 0.855 ? Z: 14 5.226 1.853 0.350 0.278 0.769 0.385 CB 0.968 14 residues pruned to eliminate duplicates Z: 6 6.461 1.722 0.469 0.674 0.800 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 2.791 1.701 0.243 0.135 0.800 0.800 CB 1.162 Z: 8 13.309 1.982 0.603 0.569 0.857 0.571 N 1.727 8 residues pruned to eliminate duplicates Z: 11 5.222 1.416 1.049 0.224 0.700 0.200 N 1.124 Z: 10 4.843 1.391 0.526 0.296 0.778 0.444 C 1.229 10 residues pruned to eliminate duplicates Z: 10 3.770 1.491 0.108 0.339 0.778 0.444 CB 1.165 Z: 7 2.771 1.742 0.007 0.560 0.833 0.333 CB 0.730 Z: 10 4.866 1.765 0.384 0.524 0.778 0.444 N 0.834 10 residues pruned to eliminate duplicates Z: 6 2.997 1.429 0.555 0.537 0.800 0.800 O 0.727 Z: 13 7.736 1.965 0.147 0.347 0.833 0.333 CB 1.404 13 residues pruned to eliminate duplicates Z: 16 10.775 1.783 0.304 0.551 0.867 0.467 CB 1.314 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.022 1.603 0.491 0.416 1.000 0.667 CB 0.750 7 residues pruned to eliminate duplicates Z: 14 7.501 1.774 0.463 0.392 0.846 0.308 N 1.061 14 residues pruned to eliminate duplicates Z: 13 10.631 1.994 0.607 0.277 0.917 0.500 CB 1.345 13 residues pruned to eliminate duplicates Z: 6 4.113 1.813 0.476 0.476 0.800 0.600 CB 0.880 6 residues pruned to eliminate duplicates Z: 16 9.991 1.902 0.324 0.376 0.867 0.533 CB 1.350 16 residues pruned to eliminate duplicates Z: 16 10.615 1.962 0.297 0.538 0.933 0.467 CB 1.112 15 residues pruned to eliminate duplicates 6 1.367 1.374 0.393 0.247 0.800 0.400 N 0.534 ? Z: 7 3.598 1.552 0.309 0.374 0.833 0.667 CA 0.992 7 residues pruned to eliminate duplicates Z: 18 8.931 1.914 0.355 0.413 0.824 0.529 CB 1.111 18 residues pruned to eliminate duplicates Z: 7 5.973 1.641 0.372 0.519 1.000 0.500 CB 1.064 8 residues pruned to eliminate duplicates Z: 7 6.234 1.590 0.186 0.638 1.000 0.667 CB 1.186 7 residues pruned to eliminate duplicates Z: 7 5.759 1.571 0.158 0.717 1.000 0.833 CB 1.062 7 residues pruned to eliminate duplicates Z: 8 3.363 1.263 0.685 0.466 0.714 0.571 CB 0.866 Z: 13 9.846 1.612 0.456 0.715 0.833 0.583 CB 1.197 7 residues pruned to eliminate duplicates Z: 8 4.478 1.551 0.389 0.674 0.857 0.286 CB 0.781 9 residues pruned to eliminate duplicates Z: 10 7.082 1.508 0.299 0.755 0.889 0.444 O 1.080 9 residues pruned to eliminate duplicates Z: 15 7.884 1.652 0.177 0.713 0.857 0.429 CB 1.042 14 residues pruned to eliminate duplicates Z: 14 9.759 1.522 0.433 0.827 0.923 0.692 CB 1.013 14 residues pruned to eliminate duplicates Z: 16 7.610 1.813 0.420 0.423 0.600 0.400 CB 1.379 16 residues pruned to eliminate duplicates Z: 9 3.226 1.768 0.183 0.390 0.500 0.250 CB 1.226 9 residues pruned to eliminate duplicates Z: 9 6.710 1.713 0.237 0.525 0.875 0.375 CB 1.249 9 residues pruned to eliminate duplicates Z: 7 7.907 1.825 0.370 0.546 0.833 0.333 N 1.482 7 residues pruned to eliminate duplicates Z: 13 6.263 1.700 0.374 0.439 0.833 0.417 CB 0.989 13 residues pruned to eliminate duplicates Z: 8 5.931 1.745 0.069 0.671 0.857 0.714 CB 1.197 8 residues pruned to eliminate duplicates Z: 6 5.457 1.521 0.949 0.425 0.800 0.400 N 1.112 6 1.029 1.684 0.378 0.310 0.400 0.400 CB 0.612 ? Z: 8 3.975 1.637 0.790 0.415 0.714 0.286 CB 0.785 Z: 6 2.354 1.634 0.647 0.517 0.400 0.400 CB 0.961 6 residues pruned to eliminate duplicates Z: 6 6.029 1.915 0.428 0.603 0.800 0.600 CB 1.117 14 residues pruned to eliminate duplicates Z: 7 8.976 1.776 0.498 0.566 1.000 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 8 7.716 1.888 0.462 0.682 0.857 0.714 CB 1.042 8 residues pruned to eliminate duplicates Z: 7 14.992 1.855 0.807 0.852 1.000 0.833 CB 1.351 11 residues pruned to eliminate duplicates Z: 10 6.938 1.718 0.217 0.548 0.778 0.444 CB 1.358 7 residues pruned to eliminate duplicates Z: 7 7.299 1.742 0.192 0.831 0.833 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 8 3.610 1.539 0.148 0.469 0.714 0.429 N 1.115 8 residues pruned to eliminate duplicates Z: 9 6.916 1.627 0.463 0.661 0.875 0.500 N 1.010 9 residues pruned to eliminate duplicates Z: 10 5.001 1.608 0.069 0.580 0.778 0.333 N 1.155 10 residues pruned to eliminate duplicates Z: 6 4.465 1.742 0.234 0.440 0.800 0.000 O 1.235 6 residues pruned to eliminate duplicates Z: 16 7.396 1.483 0.436 0.577 0.733 0.467 CB 1.135 9 residues pruned to eliminate duplicates Z: 10 7.938 1.509 0.494 0.718 0.778 0.667 O 1.239 10 residues pruned to eliminate duplicates Z: 8 5.300 1.774 0.312 0.510 0.714 0.143 N 1.193 8 residues pruned to eliminate duplicates Z: 13 12.539 1.936 0.384 0.680 1.000 0.417 CB 1.145 13 residues pruned to eliminate duplicates Z: 12 11.348 1.862 0.421 0.765 0.909 0.455 CB 1.125 13 residues pruned to eliminate duplicates Z: 12 12.037 1.898 0.643 0.736 0.909 0.545 CB 1.035 12 residues pruned to eliminate duplicates Z: 11 6.427 1.659 0.618 0.533 0.700 0.300 CB 1.047 11 residues pruned to eliminate duplicates Z: 14 11.462 1.873 0.345 0.778 0.923 0.462 CB 1.070 14 residues pruned to eliminate duplicates Z: 12 7.394 1.787 0.528 0.526 0.727 0.545 N 1.094 12 residues pruned to eliminate duplicates Z: 13 10.206 1.888 0.578 0.646 0.833 0.167 CB 1.036 13 residues pruned to eliminate duplicates Z: 12 13.264 1.895 0.652 0.660 0.909 0.364 N 1.211 12 residues pruned to eliminate duplicates Z: 14 7.793 1.837 0.476 0.595 0.846 0.385 CB 0.860 14 residues pruned to eliminate duplicates Z: 19 11.143 1.770 0.638 0.555 0.833 0.500 CB 1.031 19 residues pruned to eliminate duplicates Z: 16 10.885 1.773 0.661 0.565 0.867 0.333 CB 1.034 16 residues pruned to eliminate duplicates Z: 8 3.767 1.523 0.203 0.427 0.857 0.714 CB 0.979 Z: 9 6.756 1.307 0.431 0.854 1.000 0.625 CB 0.944 14 residues pruned to eliminate duplicates Z: 8 5.299 1.556 0.555 0.575 0.714 0.286 CB 1.078 8 residues pruned to eliminate duplicates Z: 9 5.294 1.535 0.326 0.468 0.750 0.625 CB 1.267 9 residues pruned to eliminate duplicates Z: 6 2.776 1.478 -0.045 0.521 0.800 0.400 N 1.076 5 residues pruned to eliminate duplicates Z: 8 4.121 1.302 0.474 0.604 0.714 0.286 N 1.029 8 residues pruned to eliminate duplicates Z: 10 9.292 1.912 0.241 0.741 0.778 0.556 O 1.351 10 residues pruned to eliminate duplicates Z: 17 14.243 1.840 0.232 0.737 0.938 0.625 O 1.354 17 residues pruned to eliminate duplicates Z: 18 13.627 1.903 0.351 0.575 0.824 0.412 CB 1.452 18 residues pruned to eliminate duplicates Z: 11 18.824 2.017 0.463 0.863 1.000 0.700 CB 1.480 12 residues pruned to eliminate duplicates Z: 16 14.998 1.845 0.434 0.769 0.933 0.867 CB 1.236 16 residues pruned to eliminate duplicates Z: 16 19.325 1.917 0.421 0.711 1.000 0.733 CB 1.513 15 residues pruned to eliminate duplicates Z: 13 17.749 1.981 0.526 0.874 1.000 0.917 CB 1.234 13 residues pruned to eliminate duplicates Z: 12 19.726 2.002 0.562 0.826 0.909 0.727 CB 1.577 12 residues pruned to eliminate duplicates Z: 11 7.035 1.789 0.541 0.478 0.700 0.500 CB 1.178 11 residues pruned to eliminate duplicates Z: 15 17.745 1.967 0.490 0.902 0.929 0.857 CB 1.243 15 residues pruned to eliminate duplicates Z: 14 22.214 2.016 0.596 0.899 1.000 0.846 CB 1.369 16 residues pruned to eliminate duplicates Z: 15 18.748 1.950 0.593 0.833 0.929 0.714 CB 1.303 15 residues pruned to eliminate duplicates Z: 20 15.765 1.895 0.402 0.610 0.947 0.579 CB 1.294 20 residues pruned to eliminate duplicates Z: 18 16.918 1.902 0.776 0.616 1.000 0.706 CB 1.089 18 residues pruned to eliminate duplicates Z: 26 16.362 1.925 0.446 0.634 0.920 0.560 CB 1.127 26 residues pruned to eliminate duplicates Z: 27 21.057 1.942 0.544 0.641 1.000 0.654 CB 1.207 27 residues pruned to eliminate duplicates Z: 7 6.784 1.462 0.207 0.801 1.000 0.667 N 1.206 7 residues pruned to eliminate duplicates Z: 27 17.712 1.944 0.554 0.630 0.962 0.654 CB 1.058 27 residues pruned to eliminate duplicates Z: 13 11.421 1.891 0.327 0.661 0.917 0.583 CB 1.235 11 residues pruned to eliminate duplicates Z: 8 4.554 1.768 0.154 0.443 1.000 0.143 CB 0.894 8 residues pruned to eliminate duplicates Z: 11 12.430 1.916 0.379 0.783 1.000 0.800 CB 1.160 12 residues pruned to eliminate duplicates Z: 6 2.452 1.163 0.582 0.334 1.000 0.600 O 0.715 6 residues pruned to eliminate duplicates Z: 11 12.281 2.035 0.288 0.730 1.000 0.800 CB 1.205 11 residues pruned to eliminate duplicates Z: 14 10.049 1.828 0.135 0.616 0.923 0.769 CB 1.304 14 residues pruned to eliminate duplicates Z: 14 8.057 1.834 0.219 0.533 0.923 0.308 CB 1.048 14 residues pruned to eliminate duplicates Z: 13 12.075 1.950 0.289 0.626 0.917 0.500 CB 1.343 13 residues pruned to eliminate duplicates Z: 12 6.879 1.926 0.082 0.622 0.636 0.364 CB 1.393 12 residues pruned to eliminate duplicates Z: 7 7.252 1.976 0.213 0.589 0.833 0.500 CB 1.361 7 residues pruned to eliminate duplicates Z: 13 12.409 1.915 0.304 0.584 0.917 0.333 CB 1.444 13 residues pruned to eliminate duplicates Z: 11 14.561 2.070 0.450 0.801 0.900 0.500 CB 1.310 11 residues pruned to eliminate duplicates Z: 13 11.092 1.823 0.694 0.532 0.750 0.333 CB 1.340 13 residues pruned to eliminate duplicates Z: 9 8.142 1.861 0.470 0.649 0.875 0.375 CB 1.046 9 residues pruned to eliminate duplicates Z: 12 8.517 1.819 0.466 0.534 0.818 0.455 CB 1.138 12 residues pruned to eliminate duplicates Z: 9 12.019 1.812 0.450 0.556 1.000 0.625 N 1.531 9 residues pruned to eliminate duplicates Z: 15 9.116 1.826 0.427 0.568 0.786 0.500 CB 1.113 15 residues pruned to eliminate duplicates Z: 11 8.277 1.786 0.469 0.691 0.800 0.500 CB 1.047 11 residues pruned to eliminate duplicates Z: 22 16.593 2.080 0.320 0.586 0.857 0.619 CB 1.417 30 residues pruned to eliminate duplicates Z: 13 19.922 2.112 0.433 0.852 1.000 0.917 CB 1.406 13 residues pruned to eliminate duplicates Z: 15 17.115 2.084 0.409 0.611 0.929 0.500 CB 1.510 15 residues pruned to eliminate duplicates Z: 12 15.765 2.192 0.533 0.754 0.727 0.545 CB 1.552 12 residues pruned to eliminate duplicates Z: 14 17.607 1.934 0.608 0.747 0.923 0.538 CB 1.364 14 residues pruned to eliminate duplicates Z: 14 17.910 2.027 0.633 0.619 0.846 0.692 CB 1.586 14 residues pruned to eliminate duplicates Z: 15 19.420 2.071 0.498 0.701 0.929 0.643 CB 1.499 15 residues pruned to eliminate duplicates Z: 25 18.450 2.054 0.517 0.523 0.833 0.375 CB 1.418 21 residues pruned to eliminate duplicates Z: 11 17.279 2.122 0.546 0.756 0.800 0.500 N 1.658 11 residues pruned to eliminate duplicates Z: 26 14.533 1.984 0.476 0.515 0.760 0.440 CB 1.286 26 residues pruned to eliminate duplicates Z: 16 11.632 1.958 0.647 0.518 0.733 0.400 N 1.247 16 residues pruned to eliminate duplicates Z: 22 15.132 2.128 0.381 0.540 0.762 0.524 CB 1.417 22 residues pruned to eliminate duplicates Z: 24 10.694 2.025 0.287 0.478 0.739 0.478 CB 1.184 24 residues pruned to eliminate duplicates Z: 21 17.637 2.066 0.595 0.545 0.800 0.600 CB 1.431 21 residues pruned to eliminate duplicates Z: 22 20.176 2.100 0.610 0.568 0.857 0.619 CB 1.423 26 residues pruned to eliminate duplicates Z: 6 5.971 1.914 0.872 0.331 0.800 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 13 11.087 2.007 0.337 0.545 0.833 0.333 CB 1.370 13 residues pruned to eliminate duplicates Z: 12 12.883 1.997 0.550 0.554 0.909 0.636 CB 1.310 9 residues pruned to eliminate duplicates Z: 6 4.020 1.418 0.328 0.366 1.000 0.600 O 1.102 6 residues pruned to eliminate duplicates Z: 7 4.496 1.355 0.512 0.533 1.000 0.500 CA 0.867 Z: 12 18.531 1.957 0.460 0.635 1.000 0.818 O 1.724 12 residues pruned to eliminate duplicates Z: 15 23.082 2.096 0.607 0.638 0.929 0.571 N 1.733 15 residues pruned to eliminate duplicates Z: 15 16.661 2.062 0.469 0.499 0.929 0.571 N 1.585 15 residues pruned to eliminate duplicates Z: 17 24.252 2.121 0.460 0.702 0.938 0.562 CB 1.738 17 residues pruned to eliminate duplicates Z: 12 24.113 1.987 0.762 0.797 1.000 0.545 O 1.601 12 residues pruned to eliminate duplicates Z: 16 20.789 2.105 0.567 0.659 0.867 0.600 CB 1.620 16 residues pruned to eliminate duplicates Z: 15 24.767 2.158 0.455 0.749 1.000 0.643 CB 1.687 16 residues pruned to eliminate duplicates Z: 14 23.146 1.926 0.748 0.861 1.000 0.769 CB 1.401 12 residues pruned to eliminate duplicates Z: 13 28.795 2.011 0.778 0.860 1.000 0.917 CB 1.709 14 residues pruned to eliminate duplicates Z: 13 21.985 1.964 0.818 0.833 0.917 0.917 CB 1.454 13 residues pruned to eliminate duplicates Z: 16 27.075 2.135 0.705 0.726 0.933 0.800 CB 1.679 16 residues pruned to eliminate duplicates Z: 16 26.778 2.139 0.769 0.701 0.933 0.667 CB 1.630 16 residues pruned to eliminate duplicates Z: 15 7.956 1.665 0.324 0.369 0.857 0.500 CB 1.296 18 residues pruned to eliminate duplicates Z: 7 5.055 1.560 0.863 0.228 0.833 0.167 N 1.170 7 residues pruned to eliminate duplicates Z: 10 7.750 1.840 0.271 0.326 0.889 0.222 CB 1.504 10 residues pruned to eliminate duplicates Z: 18 8.230 1.801 0.435 0.334 0.765 0.294 CB 1.211 20 residues pruned to eliminate duplicates Z: 8 10.069 1.898 0.571 0.544 0.857 0.571 CB 1.427 9 residues pruned to eliminate duplicates Z: 6 10.604 1.920 0.833 0.682 0.800 0.600 CB 1.425 6 residues pruned to eliminate duplicates Z: 9 7.584 1.834 0.676 0.428 0.750 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 11 5.251 1.829 0.630 0.267 0.700 0.400 CB 1.038 11 residues pruned to eliminate duplicates Z: 13 11.562 1.800 0.630 0.469 0.833 0.500 CB 1.408 13 residues pruned to eliminate duplicates Z: 8 7.149 1.802 0.443 0.545 0.857 0.571 CB 1.160 8 residues pruned to eliminate duplicates Z: 11 5.895 1.649 0.510 0.345 0.700 0.400 CB 1.265 11 residues pruned to eliminate duplicates Z: 8 6.158 1.717 0.549 0.387 0.714 0.286 N 1.381 8 residues pruned to eliminate duplicates 6 1.322 1.788 0.259 0.232 0.400 0.200 CB 0.897 ? Z: 7 3.319 1.639 0.064 0.325 0.833 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 9 4.597 1.854 0.304 0.279 0.750 0.250 CB 1.151 9 residues pruned to eliminate duplicates Z: 12 6.248 1.766 0.398 0.293 0.727 0.364 CB 1.323 12 residues pruned to eliminate duplicates Z: 21 10.627 1.904 0.356 0.373 0.800 0.250 CB 1.319 21 residues pruned to eliminate duplicates Z: 16 7.893 1.925 0.432 0.195 0.800 0.400 CB 1.329 16 residues pruned to eliminate duplicates Z: 19 11.467 1.874 0.589 0.352 0.833 0.389 CB 1.278 19 residues pruned to eliminate duplicates Z: 16 16.982 2.002 0.671 0.463 0.933 0.667 CB 1.458 16 residues pruned to eliminate duplicates Z: 13 14.736 1.997 0.591 0.576 0.833 0.750 CB 1.492 13 residues pruned to eliminate duplicates Z: 20 18.245 1.982 0.511 0.515 0.895 0.368 CB 1.538 20 residues pruned to eliminate duplicates Z: 17 12.765 2.067 0.455 0.452 0.750 0.438 CB 1.486 17 residues pruned to eliminate duplicates Z: 13 14.482 2.071 0.520 0.560 0.833 0.500 CB 1.504 13 residues pruned to eliminate duplicates Z: 19 11.524 2.009 0.355 0.370 0.778 0.389 CB 1.475 19 residues pruned to eliminate duplicates Z: 23 11.862 1.947 0.319 0.502 0.773 0.455 CB 1.273 23 residues pruned to eliminate duplicates Z: 18 13.801 1.999 0.575 0.441 0.824 0.588 CB 1.371 18 residues pruned to eliminate duplicates Z: 24 18.175 2.006 0.396 0.573 0.870 0.565 CB 1.450 24 residues pruned to eliminate duplicates Z: 19 18.153 2.047 0.400 0.582 0.944 0.722 CB 1.460 19 residues pruned to eliminate duplicates Z: 25 16.898 1.948 0.388 0.501 0.875 0.583 CB 1.456 25 residues pruned to eliminate duplicates Z: 25 16.622 1.950 0.455 0.568 0.833 0.542 CB 1.344 25 residues pruned to eliminate duplicates 6 1.548 1.694 0.007 0.343 0.600 0.400 CB 0.803 ? Z: 26 18.779 1.940 0.461 0.671 0.920 0.600 CB 1.230 25 residues pruned to eliminate duplicates Z: 13 18.278 1.948 0.653 0.806 0.917 0.750 CB 1.368 13 residues pruned to eliminate duplicates Z: 9 7.126 1.711 0.448 0.374 0.875 0.125 N 1.330 9 residues pruned to eliminate duplicates Z: 13 8.806 1.711 0.746 0.387 0.833 0.583 CB 1.151 13 residues pruned to eliminate duplicates Z: 13 8.884 1.646 0.348 0.542 0.833 0.333 N 1.331 10 residues pruned to eliminate duplicates Z: 14 14.641 1.769 0.411 0.810 1.000 0.615 CB 1.241 14 residues pruned to eliminate duplicates Z: 12 13.701 1.828 0.351 0.830 1.000 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 8 17.066 1.976 0.480 0.892 1.000 0.857 CB 1.585 9 residues pruned to eliminate duplicates Z: 11 16.159 1.847 0.522 0.877 0.900 0.700 CB 1.467 10 residues pruned to eliminate duplicates Z: 10 13.162 1.836 0.540 0.754 0.889 0.667 N 1.392 10 residues pruned to eliminate duplicates Z: 10 7.183 1.828 0.658 0.518 0.667 0.333 CB 1.163 10 residues pruned to eliminate duplicates Z: 15 7.218 1.958 0.425 0.431 0.714 0.357 CB 1.040 15 residues pruned to eliminate duplicates Z: 10 9.270 1.925 0.980 0.508 0.667 0.333 CB 1.206 8 residues pruned to eliminate duplicates Z: 11 11.177 1.860 0.562 0.741 0.700 0.500 CB 1.401 11 residues pruned to eliminate duplicates Z: 9 16.115 2.044 0.428 0.785 1.000 0.625 CB 1.519 7 residues pruned to eliminate duplicates Z: 10 17.288 1.930 0.716 0.715 1.000 0.556 CB 1.433 10 residues pruned to eliminate duplicates Z: 11 18.208 1.973 0.618 0.824 1.000 0.800 CB 1.362 11 residues pruned to eliminate duplicates Z: 11 16.676 1.985 0.601 0.787 1.000 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 7 16.949 2.253 0.565 0.797 1.000 1.000 CB 1.512 7 residues pruned to eliminate duplicates Z: 13 8.606 1.961 0.156 0.400 0.833 0.500 CB 1.461 13 residues pruned to eliminate duplicates Z: 11 9.202 2.041 0.107 0.477 0.900 0.700 CB 1.466 11 residues pruned to eliminate duplicates Z: 11 9.715 2.032 0.174 0.482 0.900 0.700 N 1.457 11 residues pruned to eliminate duplicates Z: 12 11.314 2.025 0.248 0.534 0.909 0.545 CB 1.436 12 residues pruned to eliminate duplicates Z: 13 10.257 2.028 0.272 0.360 1.000 0.500 CB 1.334 12 residues pruned to eliminate duplicates Z: 7 5.907 1.927 0.284 0.336 1.000 0.333 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 6.329 2.043 0.112 0.442 1.000 0.600 CB 1.323 6 residues pruned to eliminate duplicates Z: 14 9.697 2.017 -0.019 0.469 1.000 0.538 CB 1.402 12 residues pruned to eliminate duplicates Z: 7 6.002 1.792 0.184 0.383 1.000 0.333 CB 1.307 7 residues pruned to eliminate duplicates Z: 12 8.663 2.112 -0.009 0.449 1.000 0.455 CB 1.314 12 residues pruned to eliminate duplicates Z: 10 9.805 2.192 0.005 0.401 1.000 0.444 CB 1.647 10 residues pruned to eliminate duplicates Z: 11 9.586 2.163 0.113 0.391 0.900 0.300 N 1.571 11 residues pruned to eliminate duplicates Z: 12 7.883 2.131 -0.075 0.402 0.909 0.273 CB 1.471 12 residues pruned to eliminate duplicates Z: 12 9.468 2.171 0.072 0.409 0.909 0.273 CB 1.485 12 residues pruned to eliminate duplicates Z: 10 4.460 1.757 0.247 0.148 0.778 0.222 CB 1.346 Z: 14 11.361 1.746 0.440 0.695 0.923 0.769 CB 1.136 Z: 12 7.041 1.441 0.669 0.698 0.727 0.545 CB 1.013 12 residues pruned to eliminate duplicates Z: 13 11.519 2.007 0.200 0.519 0.833 0.500 CB 1.627 25 residues pruned to eliminate duplicates Z: 10 15.136 1.935 0.364 0.703 1.000 0.667 CB 1.589 12 residues pruned to eliminate duplicates Z: 11 10.015 1.886 0.069 0.839 0.900 0.800 CB 1.303 11 residues pruned to eliminate duplicates Z: 10 10.022 2.015 0.298 0.604 0.778 0.222 CB 1.487 10 residues pruned to eliminate duplicates Z: 15 10.505 1.783 0.274 0.520 0.857 0.214 CB 1.413 13 residues pruned to eliminate duplicates Z: 9 10.519 1.924 0.112 0.784 1.000 0.750 CB 1.354 9 residues pruned to eliminate duplicates Z: 20 6.030 1.786 0.274 0.283 0.579 0.158 N 1.341 20 residues pruned to eliminate duplicates Z: 18 9.661 1.792 0.290 0.402 0.882 0.294 N 1.273 18 residues pruned to eliminate duplicates Z: 8 2.677 1.432 0.268 0.352 0.857 0.429 N 0.763 8 residues pruned to eliminate duplicates Z: 11 8.264 1.712 0.142 0.553 1.000 0.400 N 1.269 11 residues pruned to eliminate duplicates Z: 18 13.838 1.819 0.427 0.682 0.824 0.588 CB 1.329 18 residues pruned to eliminate duplicates Z: 7 5.832 1.892 0.557 0.288 0.667 0.333 N 1.538 7 residues pruned to eliminate duplicates Z: 11 15.414 2.091 0.533 0.622 0.900 0.600 CB 1.506 11 residues pruned to eliminate duplicates Z: 14 11.862 2.003 0.516 0.472 0.769 0.615 CB 1.450 14 residues pruned to eliminate duplicates Z: 12 16.501 1.986 0.763 0.529 0.909 0.636 CB 1.519 12 residues pruned to eliminate duplicates Z: 11 18.353 2.050 0.559 0.599 1.000 0.500 CB 1.653 11 residues pruned to eliminate duplicates Z: 13 14.601 1.976 0.582 0.534 0.833 0.417 CB 1.566 13 residues pruned to eliminate duplicates Z: 12 13.911 1.988 0.629 0.527 0.818 0.455 CB 1.542 12 residues pruned to eliminate duplicates Z: 9 10.125 1.914 0.808 0.396 0.750 0.125 N 1.540 9 residues pruned to eliminate duplicates Z: 14 13.593 1.851 0.804 0.654 0.923 0.385 CB 1.060 14 residues pruned to eliminate duplicates Z: 15 17.892 1.938 0.342 0.768 1.000 0.714 CB 1.451 15 residues pruned to eliminate duplicates Z: 15 18.409 1.938 0.521 0.701 0.929 0.714 CB 1.497 15 residues pruned to eliminate duplicates Z: 17 20.083 1.870 0.577 0.786 0.938 0.625 CB 1.412 17 residues pruned to eliminate duplicates Z: 6 5.551 1.702 0.300 0.639 0.800 0.400 CB 1.231 6 residues pruned to eliminate duplicates Z: 15 14.756 1.827 0.625 0.519 0.929 0.500 CB 1.404 15 residues pruned to eliminate duplicates Z: 7 4.543 1.929 0.424 0.350 0.667 0.333 CB 1.191 7 residues pruned to eliminate duplicates Z: 7 5.840 1.920 0.284 0.425 1.000 0.500 CB 1.045 7 residues pruned to eliminate duplicates Z: 10 9.437 1.929 0.258 0.693 0.778 0.333 N 1.397 10 residues pruned to eliminate duplicates Z: 14 11.157 1.830 0.336 0.623 0.769 0.538 CB 1.466 14 residues pruned to eliminate duplicates Z: 14 13.025 1.786 0.543 0.631 0.923 0.538 N 1.255 14 residues pruned to eliminate duplicates Z: 10 8.326 1.892 0.301 0.647 0.778 0.333 N 1.264 10 residues pruned to eliminate duplicates Z: 17 12.949 1.925 0.501 0.593 0.750 0.250 CB 1.367 17 residues pruned to eliminate duplicates Z: 12 11.417 1.982 0.336 0.613 0.818 0.545 N 1.428 12 residues pruned to eliminate duplicates Z: 8 3.752 1.777 0.035 0.551 0.714 0.286 N 1.027 8 residues pruned to eliminate duplicates Z: 15 8.779 1.890 0.263 0.405 0.714 0.429 CB 1.522 19 residues pruned to eliminate duplicates Z: 15 14.134 1.969 0.485 0.776 0.929 0.643 CB 1.090 15 residues pruned to eliminate duplicates Z: 19 16.234 1.935 0.474 0.499 0.944 0.278 CB 1.423 19 residues pruned to eliminate duplicates Z: 18 10.414 1.929 0.250 0.448 0.824 0.353 CB 1.341 18 residues pruned to eliminate duplicates Z: 16 9.641 1.818 0.587 0.300 0.800 0.267 CB 1.348 16 residues pruned to eliminate duplicates Z: 17 7.429 1.905 0.450 0.288 0.625 0.312 CB 1.365 17 residues pruned to eliminate duplicates Z: 19 11.319 1.924 0.597 0.377 0.778 0.222 CB 1.274 19 residues pruned to eliminate duplicates Z: 17 7.738 1.795 0.531 0.225 0.688 0.188 CB 1.412 17 residues pruned to eliminate duplicates Z: 18 9.290 1.756 0.499 0.350 0.765 0.176 CB 1.316 18 residues pruned to eliminate duplicates Z: 15 13.699 1.914 0.585 0.408 0.857 0.214 O 1.551 15 residues pruned to eliminate duplicates Z: 6 3.186 2.008 0.511 0.129 0.600 0.200 CB 1.244 6 residues pruned to eliminate duplicates Z: 10 12.411 2.017 0.322 0.784 0.889 0.667 CB 1.359 10 residues pruned to eliminate duplicates Z: 12 12.480 1.924 0.299 0.722 0.909 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 13 12.642 1.834 0.555 0.718 0.917 0.583 CB 1.147 22 residues pruned to eliminate duplicates Z: 11 14.484 1.915 0.382 0.843 0.900 0.800 CB 1.432 11 residues pruned to eliminate duplicates Z: 7 9.157 2.041 0.293 0.566 0.833 0.667 CB 1.595 7 residues pruned to eliminate duplicates Z: 9 8.186 1.949 0.669 0.753 0.625 0.500 CB 1.136 9 residues pruned to eliminate duplicates Z: 7 6.220 1.759 0.619 0.575 0.667 0.667 CB 1.245 7 residues pruned to eliminate duplicates Z: 10 11.475 1.879 0.482 0.685 0.889 0.444 N 1.304 10 residues pruned to eliminate duplicates Z: 7 4.216 1.772 0.435 0.446 0.500 0.167 N 1.431 7 residues pruned to eliminate duplicates Z: 12 13.549 1.750 0.475 0.762 0.909 0.545 CB 1.379 19 residues pruned to eliminate duplicates Z: 8 8.035 1.687 0.611 0.753 0.857 0.571 CB 1.040 8 residues pruned to eliminate duplicates Z: 9 5.661 1.750 0.433 0.445 0.750 0.250 N 1.126 9 residues pruned to eliminate duplicates Z: 9 5.754 1.726 0.581 0.548 0.750 0.250 N 0.948 9 residues pruned to eliminate duplicates Z: 11 7.809 1.757 0.614 0.694 0.700 0.300 N 1.042 11 residues pruned to eliminate duplicates Z: 7 5.372 1.555 0.337 0.690 0.833 0.500 N 1.064 7 residues pruned to eliminate duplicates Z: 12 8.229 1.597 0.358 0.554 0.909 0.455 CB 1.195 12 residues pruned to eliminate duplicates Z: 10 8.512 1.686 0.586 0.563 0.778 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 7 3.256 1.989 0.269 0.166 0.500 0.000 CB 1.581 Z: 6 4.548 1.990 0.289 0.295 0.600 0.600 O 1.661 7 residues pruned to eliminate duplicates Z: 6 9.282 1.555 1.064 0.703 0.800 0.400 CB 1.344 4 residues pruned to eliminate duplicates Z: 8 4.373 1.353 0.636 0.389 0.857 0.143 O 0.980 14 residues pruned to eliminate duplicates Z: 13 19.606 2.044 0.612 0.650 1.000 0.417 O 1.494 15 residues pruned to eliminate duplicates Z: 15 20.169 1.904 0.715 0.689 1.000 0.714 CB 1.388 16 residues pruned to eliminate duplicates Z: 10 18.125 2.007 0.545 0.684 1.000 0.889 O 1.645 10 residues pruned to eliminate duplicates Z: 13 10.995 1.926 0.538 0.478 0.833 0.750 N 1.315 13 residues pruned to eliminate duplicates Z: 15 10.035 1.883 0.521 0.330 0.857 0.357 N 1.317 15 residues pruned to eliminate duplicates Z: 14 9.917 1.970 0.304 0.520 0.846 0.462 N 1.240 14 residues pruned to eliminate duplicates Z: 12 10.970 1.995 0.448 0.555 0.909 0.636 N 1.195 12 residues pruned to eliminate duplicates Z: 14 14.700 1.988 0.614 0.628 0.923 0.538 CB 1.220 14 residues pruned to eliminate duplicates Z: 16 21.669 1.966 0.626 0.679 1.000 0.600 CB 1.484 16 residues pruned to eliminate duplicates Z: 18 19.251 1.885 0.578 0.631 0.941 0.706 CB 1.474 18 residues pruned to eliminate duplicates Z: 15 22.435 1.990 0.642 0.684 1.000 0.500 CB 1.550 15 residues pruned to eliminate duplicates Z: 15 11.247 1.898 0.268 0.606 0.857 0.286 N 1.318 15 residues pruned to eliminate duplicates Z: 6 3.791 1.885 0.121 0.220 0.800 0.400 CB 1.392 6 residues pruned to eliminate duplicates Z: 7 2.558 1.830 0.057 0.278 0.500 0.500 CB 1.388 7 residues pruned to eliminate duplicates Z: 8 3.716 1.878 0.165 0.186 0.714 0.286 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 4.131 1.625 0.166 0.242 1.000 0.200 CB 1.314 Z: 6 2.247 1.712 0.150 0.178 0.600 0.400 CB 1.255 13 residues pruned to eliminate duplicates Z: 11 9.058 1.968 0.202 0.681 0.800 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 9 11.496 2.052 0.429 0.731 0.750 0.500 CB 1.501 9 residues pruned to eliminate duplicates Z: 10 12.163 2.008 0.456 0.809 0.889 0.667 CB 1.192 11 residues pruned to eliminate duplicates Z: 8 15.002 1.920 0.681 0.815 1.000 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 10 9.130 1.953 0.345 0.738 0.889 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 10 14.048 1.989 0.381 0.797 1.000 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 8 10.254 1.933 0.462 0.714 0.857 0.714 CB 1.318 8 residues pruned to eliminate duplicates Z: 11 12.299 1.926 0.402 0.779 1.000 0.400 CB 1.126 11 residues pruned to eliminate duplicates Z: 10 15.262 2.016 0.529 0.792 1.000 0.556 CB 1.277 10 residues pruned to eliminate duplicates Z: 9 3.290 1.744 0.460 0.187 0.500 0.125 CB 1.330 Z: 6 3.395 1.652 0.398 0.252 0.600 0.400 N 1.457 Z: 15 16.614 1.956 0.480 0.763 0.929 0.857 CB 1.308 25 residues pruned to eliminate duplicates Z: 13 18.610 2.005 0.500 0.831 1.000 1.000 CB 1.342 13 residues pruned to eliminate duplicates Z: 27 17.958 1.918 0.374 0.543 0.923 0.538 CB 1.389 20 residues pruned to eliminate duplicates Z: 15 16.656 1.874 0.561 0.775 0.929 0.714 CB 1.286 15 residues pruned to eliminate duplicates Z: 23 19.021 1.989 0.412 0.578 0.955 0.682 CB 1.403 23 residues pruned to eliminate duplicates Z: 29 16.382 1.894 0.395 0.584 0.893 0.536 CB 1.211 29 residues pruned to eliminate duplicates Z: 23 18.683 1.997 0.464 0.595 0.909 0.727 CB 1.368 23 residues pruned to eliminate duplicates Z: 11 11.772 1.982 0.443 0.625 0.900 0.700 CB 1.285 11 residues pruned to eliminate duplicates Z: 11 14.410 2.106 0.617 0.691 0.900 0.600 CB 1.248 11 residues pruned to eliminate duplicates Z: 28 20.499 1.965 0.552 0.633 0.852 0.593 CB 1.340 28 residues pruned to eliminate duplicates Z: 15 18.236 1.914 0.602 0.766 0.929 0.643 CB 1.352 15 residues pruned to eliminate duplicates Z: 28 17.684 1.938 0.498 0.592 0.778 0.630 CB 1.380 28 residues pruned to eliminate duplicates Z: 27 22.071 1.982 0.496 0.643 0.923 0.654 CB 1.384 27 residues pruned to eliminate duplicates Z: 6 3.515 1.451 0.397 0.302 1.000 0.400 N 0.967 6 residues pruned to eliminate duplicates 445 residues left after pruning, divided into chains as follows: A: 13 B: 12 C: 6 D: 6 E: 6 F: 10 G: 6 H: 7 I: 15 J: 6 K: 7 L: 17 M: 29 N: 12 O: 28 P: 25 Q: 17 R: 37 S: 19 T: 11 U: 15 V: 13 W: 6 X: 25 Y: 12 Z: 13 Z: 9 Z: 14 Z: 6 Z: 10 Z: 33 CC for partial structure against native data = 18.16 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.507, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.573, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.628, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.627, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4327 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 935 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 11.985 1.975 0.846 0.427 0.786 0.500 CB 1.206 B: 19 13.137 1.960 0.467 0.456 0.778 0.500 CB 1.449 15 residues pruned to eliminate duplicates C: 9 17.589 1.944 0.566 0.862 1.000 1.000 CB 1.501 D: 9 16.062 1.928 0.591 0.834 0.875 0.750 CB 1.586 E: 16 11.382 1.880 0.600 0.573 0.667 0.467 N 1.366 F: 11 16.547 2.051 0.468 0.793 1.000 0.700 CB 1.344 G: 20 13.416 2.066 0.458 0.506 0.789 0.421 CB 1.286 9 residues pruned to eliminate duplicates H: 10 19.314 1.908 0.715 0.837 1.000 0.778 O 1.472 15 residues pruned to eliminate duplicates I: 12 12.737 1.952 0.240 0.771 1.000 0.636 CB 1.249 7 residues pruned to eliminate duplicates J: 13 15.705 2.067 0.277 0.628 0.917 0.750 N 1.660 11 residues pruned to eliminate duplicates K: 13 9.705 1.850 0.514 0.746 0.917 0.750 CB 0.876 12 residues pruned to eliminate duplicates L: 7 3.989 1.884 0.302 0.405 0.667 0.333 CB 1.100 M: 15 8.459 1.890 0.076 0.464 0.786 0.571 CB 1.467 N: 11 8.390 1.738 0.395 0.848 0.800 0.600 CB 1.014 O: 6 8.579 2.021 0.556 0.818 0.800 0.800 CB 1.157 P: 8 13.251 1.920 0.436 0.878 1.000 0.714 CB 1.319 10 residues pruned to eliminate duplicates Q: 11 14.045 1.839 0.578 0.760 0.900 0.500 N 1.351 9 residues pruned to eliminate duplicates R: 9 17.644 2.014 0.702 0.835 0.875 0.875 N 1.558 10 residues pruned to eliminate duplicates S: 14 16.308 1.890 0.422 0.876 1.000 0.846 CB 1.224 T: 12 21.916 1.954 0.648 0.869 1.000 0.909 N 1.499 19 residues pruned to eliminate duplicates U: 14 14.169 1.899 0.308 0.913 1.000 0.923 CB 1.120 V: 11 13.998 1.860 0.587 0.815 0.800 0.700 O 1.425 W: 12 11.503 1.930 0.082 0.896 1.000 0.909 CB 1.190 X: 7 4.876 1.906 0.360 0.512 0.667 0.333 CB 1.139 Y: 10 12.026 1.886 0.422 0.648 0.889 0.556 N 1.465 10 residues pruned to eliminate duplicates Z: 9 8.206 1.896 0.217 0.689 0.875 0.625 CB 1.209 Z: 14 14.135 1.613 0.591 0.872 1.000 0.769 CB 1.113 13 residues pruned to eliminate duplicates Z: 13 6.055 1.951 0.045 0.325 0.833 0.333 CB 1.246 13 residues pruned to eliminate duplicates Z: 7 2.787 1.960 0.556 0.732 0.667 0.500 CB 0.454 7 residues pruned to eliminate duplicates Z: 6 4.029 1.986 -0.124 0.705 1.000 0.600 CB 0.859 Z: 10 2.603 1.613 -0.034 0.164 0.778 0.556 CB 1.078 Z: 8 6.741 1.898 0.453 0.677 0.714 0.429 N 1.099 Z: 8 8.313 1.668 0.630 0.741 1.000 0.571 CB 0.931 Z: 13 5.874 1.996 0.249 0.391 0.833 0.583 CB 0.915 13 residues pruned to eliminate duplicates Z: 18 12.931 1.688 0.251 0.780 0.941 0.647 O 1.233 11 residues pruned to eliminate duplicates Z: 8 9.421 1.735 0.156 0.835 1.000 0.714 O 1.330 8 residues pruned to eliminate duplicates Z: 10 6.810 1.806 0.307 0.413 0.778 0.556 CB 1.353 10 residues pruned to eliminate duplicates Z: 14 11.177 1.717 0.656 0.590 0.846 0.385 CB 1.182 12 residues pruned to eliminate duplicates Z: 6 3.366 1.688 0.086 0.801 0.800 0.600 N 0.789 6 residues pruned to eliminate duplicates Z: 14 18.252 1.879 0.354 0.839 1.000 0.692 CB 1.486 14 residues pruned to eliminate duplicates Z: 9 4.024 1.487 0.546 0.378 0.875 0.500 CB 0.806 Z: 14 13.649 1.893 0.568 0.898 0.769 0.692 CB 1.186 14 residues pruned to eliminate duplicates Z: 14 20.267 2.086 0.580 0.685 1.000 0.615 CB 1.440 Z: 6 11.219 2.260 0.066 0.856 1.000 1.000 CB 1.535 6 residues pruned to eliminate duplicates Z: 14 7.356 1.880 0.187 0.328 0.923 0.308 CB 1.196 Z: 10 9.161 2.074 0.054 0.560 1.000 0.667 CB 1.317 7 residues pruned to eliminate duplicates Z: 11 16.233 1.800 0.402 0.892 1.000 0.800 N 1.462 Z: 11 9.448 1.919 0.129 0.833 0.900 0.600 CB 1.149 Z: 8 4.027 1.669 0.658 0.321 0.571 0.571 N 1.173 Z: 9 8.301 1.878 0.547 0.843 0.750 0.625 CB 1.003 Z: 6 3.914 1.235 0.594 0.552 0.800 0.600 N 1.056 Z: 11 6.706 1.943 0.067 0.542 1.000 0.700 CB 0.982 9 residues pruned to eliminate duplicates Z: 7 6.045 1.465 0.356 0.700 1.000 0.833 CB 1.035 Z: 8 11.356 1.781 0.241 0.774 1.000 0.714 CB 1.525 8 residues pruned to eliminate duplicates Z: 16 6.662 1.796 0.019 0.373 0.867 0.333 CB 1.243 15 residues pruned to eliminate duplicates Z: 12 8.923 1.713 0.345 0.707 0.909 0.727 CB 1.064 12 residues pruned to eliminate duplicates Z: 7 6.060 1.857 0.018 0.820 1.000 0.833 CB 0.991 7 residues pruned to eliminate duplicates Z: 12 5.678 1.877 -0.005 0.397 0.818 0.455 CB 1.249 12 residues pruned to eliminate duplicates Z: 12 4.519 1.759 0.388 0.332 0.727 0.273 CB 0.923 Z: 10 15.767 1.935 0.757 0.840 0.889 0.444 CB 1.299 9 residues pruned to eliminate duplicates Z: 11 17.603 1.821 0.676 0.887 1.000 0.700 O 1.316 14 residues pruned to eliminate duplicates Z: 14 20.292 1.845 0.439 0.829 1.000 0.615 CB 1.594 14 residues pruned to eliminate duplicates Z: 14 9.325 1.898 0.439 0.856 1.000 0.846 CB 0.698 Z: 7 6.065 1.893 0.341 0.335 0.833 0.333 CB 1.401 8 residues pruned to eliminate duplicates Z: 9 7.210 1.609 0.434 0.584 0.750 0.500 CB 1.360 Z: 9 10.801 1.937 0.348 0.783 0.750 0.375 N 1.520 Z: 8 9.490 1.913 0.401 0.856 0.857 0.714 CB 1.151 8 residues pruned to eliminate duplicates Z: 17 18.545 1.951 0.415 0.785 1.000 0.812 CB 1.307 17 residues pruned to eliminate duplicates Z: 13 16.955 2.061 0.764 0.866 0.917 0.667 CB 1.075 11 residues pruned to eliminate duplicates Z: 7 4.157 1.643 0.244 0.455 0.833 0.333 CB 1.043 Z: 11 12.170 1.956 0.396 0.868 0.900 0.800 CB 1.145 17 residues pruned to eliminate duplicates Z: 6 12.025 2.076 0.643 0.865 1.000 0.800 CB 1.155 Z: 12 11.532 1.772 0.439 0.772 0.818 0.545 CB 1.310 10 residues pruned to eliminate duplicates Z: 6 6.231 1.657 0.566 0.441 0.800 0.400 CA 1.426 Z: 7 2.149 1.675 0.150 0.348 0.500 0.333 CB 1.074 Z: 6 5.733 2.003 0.421 0.732 0.800 0.600 CB 0.914 Z: 8 6.977 1.914 0.808 0.823 0.857 0.714 CB 0.672 6 residues pruned to eliminate duplicates Z: 6 5.454 1.828 0.327 0.524 0.800 0.800 CB 1.227 Z: 12 6.653 1.793 0.100 0.761 1.000 0.818 CB 0.807 Z: 11 9.662 1.701 0.270 0.801 1.000 0.600 CB 1.087 11 residues pruned to eliminate duplicates Z: 9 2.431 1.481 0.746 0.146 0.625 0.375 CB 0.824 Z: 7 4.871 1.563 0.114 0.482 0.833 0.333 CB 1.396 Z: 10 8.139 1.985 0.382 0.448 0.889 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 10 8.747 2.110 0.182 0.459 0.778 0.556 CB 1.569 10 residues pruned to eliminate duplicates Z: 8 6.420 1.770 0.450 0.564 0.714 0.714 N 1.243 Z: 7 6.832 1.896 0.309 0.394 1.000 0.500 CB 1.257 Z: 6 8.982 2.027 0.144 0.777 1.000 0.800 CB 1.356 6 residues pruned to eliminate duplicates Z: 13 14.409 1.921 0.210 0.907 1.000 0.833 CB 1.272 12 residues pruned to eliminate duplicates Z: 12 14.828 2.039 0.413 0.810 1.000 0.545 CB 1.184 12 residues pruned to eliminate duplicates Z: 11 11.947 1.864 0.594 0.757 0.900 0.500 CB 1.124 11 residues pruned to eliminate duplicates Z: 6 6.193 1.940 0.149 0.646 1.000 0.800 CB 1.084 Z: 7 4.033 1.782 -0.021 0.301 0.833 0.500 N 1.415 Z: 7 4.225 1.466 0.385 0.463 0.833 0.667 CB 1.058 Z: 7 10.120 1.979 0.525 0.719 0.833 0.667 CB 1.348 7 residues pruned to eliminate duplicates 7 1.895 1.563 0.177 0.244 0.500 0.500 CB 1.130 ? Z: 7 3.249 1.726 0.331 0.327 0.500 0.333 CB 1.397 Z: 10 13.109 2.018 0.714 0.864 0.889 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 6 3.227 1.812 0.374 0.213 0.600 0.400 CB 1.354 6 residues pruned to eliminate duplicates Z: 6 3.006 1.653 0.084 0.719 1.000 1.000 CB 0.616 Z: 21 12.782 2.031 0.342 0.499 0.850 0.550 CB 1.235 21 residues pruned to eliminate duplicates 6 1.807 1.609 0.392 0.286 0.600 0.400 CB 0.765 ? Z: 17 10.841 1.703 0.623 0.511 0.812 0.375 CB 1.194 17 residues pruned to eliminate duplicates Z: 8 9.880 1.902 0.682 0.666 0.714 0.571 CB 1.402 8 residues pruned to eliminate duplicates Z: 8 8.605 2.054 0.083 0.720 1.000 0.857 CB 1.198 12 1.770 1.494 0.777 0.104 0.545 0.182 CB 0.610 ? Z: 9 6.991 1.999 0.407 0.522 0.750 0.500 CB 1.147 9 residues pruned to eliminate duplicates 6 1.654 1.416 0.320 0.292 0.600 0.400 CB 0.832 ? Z: 13 8.240 1.839 0.579 0.553 0.583 0.417 CB 1.334 13 residues pruned to eliminate duplicates Z: 10 6.083 1.772 0.515 0.839 0.667 0.667 CB 0.846 Z: 13 8.506 1.700 0.638 0.510 0.917 0.667 CB 0.953 13 residues pruned to eliminate duplicates Z: 7 5.825 1.642 0.383 0.403 0.833 0.500 CA 1.391 7 residues pruned to eliminate duplicates Z: 6 2.288 1.769 -0.179 0.278 0.800 0.200 CB 1.131 6 residues pruned to eliminate duplicates Z: 8 9.947 1.916 0.479 0.815 0.857 0.714 N 1.177 8 residues pruned to eliminate duplicates 6 1.487 1.465 0.306 0.335 0.600 0.400 CB 0.693 ? Z: 6 8.347 1.828 0.650 0.747 1.000 0.400 CB 0.992 6 residues pruned to eliminate duplicates Z: 21 14.504 1.991 0.656 0.470 0.850 0.650 CB 1.193 25 residues pruned to eliminate duplicates Z: 7 3.408 1.469 0.215 0.374 0.833 0.500 O 1.070 Z: 8 3.736 1.602 0.419 0.554 0.571 0.429 N 1.032 8 residues pruned to eliminate duplicates Z: 7 2.152 1.385 0.657 0.247 0.667 0.500 CB 0.769 Z: 8 8.764 1.957 0.261 0.595 1.000 0.571 CB 1.226 8 residues pruned to eliminate duplicates Z: 10 4.897 1.680 -0.066 0.691 0.778 0.556 CB 1.123 Z: 7 3.055 1.607 0.195 0.424 1.000 0.333 N 0.703 Z: 10 3.374 1.836 -0.073 0.450 0.778 0.667 CB 0.894 10 residues pruned to eliminate duplicates Z: 6 5.269 1.469 0.323 0.628 1.000 0.600 CA 1.075 Z: 9 7.219 1.895 0.272 0.592 0.875 0.500 CB 1.109 Z: 27 12.708 1.932 0.411 0.364 0.769 0.269 CB 1.375 24 residues pruned to eliminate duplicates Z: 13 13.665 1.929 0.495 0.820 0.917 0.667 CB 1.131 13 residues pruned to eliminate duplicates Z: 14 14.652 1.776 0.668 0.772 0.846 0.692 N 1.274 14 residues pruned to eliminate duplicates Z: 12 18.989 1.801 0.675 0.844 1.000 0.909 CB 1.412 12 residues pruned to eliminate duplicates Z: 11 12.739 2.066 0.533 0.437 0.800 0.700 N 1.697 11 residues pruned to eliminate duplicates Z: 9 5.963 1.739 0.387 0.379 0.750 0.375 CB 1.326 Z: 7 13.730 1.959 0.529 0.884 1.000 1.000 CB 1.353 7 residues pruned to eliminate duplicates Z: 9 4.141 1.408 0.225 0.347 0.875 0.750 CB 1.146 Z: 12 8.774 1.645 0.434 0.512 0.909 0.545 CB 1.219 Z: 7 5.273 1.721 0.561 0.396 0.833 0.833 CB 1.074 Z: 18 8.892 1.742 0.481 0.537 0.824 0.647 CB 0.979 18 residues pruned to eliminate duplicates 8 1.867 1.580 -0.018 0.371 0.571 0.286 CB 0.914 ? Z: 7 4.432 1.427 0.934 0.296 0.833 0.667 N 0.990 Z: 9 4.843 1.676 0.635 0.243 0.625 0.375 C 1.346 Z: 12 12.105 1.933 0.431 0.806 1.000 0.818 CB 1.010 12 residues pruned to eliminate duplicates Z: 12 7.504 1.576 0.702 0.248 0.818 0.545 CB 1.378 12 residues pruned to eliminate duplicates Z: 9 4.567 1.791 0.301 0.326 0.750 0.500 CB 1.119 9 residues pruned to eliminate duplicates Z: 22 22.997 2.037 0.545 0.615 1.000 0.714 CB 1.430 22 residues pruned to eliminate duplicates Z: 6 4.717 1.828 0.163 0.402 0.800 0.600 CB 1.375 Z: 7 12.029 1.903 0.763 0.597 1.000 0.667 CB 1.334 Z: 6 4.713 1.597 0.468 0.436 0.800 0.400 N 1.201 Z: 17 18.123 1.774 0.377 0.758 1.000 0.688 O 1.474 17 residues pruned to eliminate duplicates Z: 8 9.796 1.893 1.171 0.774 0.857 0.571 CB 0.825 6 residues pruned to eliminate duplicates Z: 7 2.685 1.774 0.298 0.248 0.667 0.333 CB 0.954 Z: 11 5.383 1.677 0.226 0.381 0.700 0.400 CB 1.343 Z: 11 12.899 1.939 0.177 0.866 1.000 0.900 CB 1.308 12 residues pruned to eliminate duplicates Z: 6 2.988 1.077 0.523 0.728 1.000 0.800 CB 0.664 Z: 7 6.038 1.923 0.539 0.559 0.667 0.500 CB 1.179 Z: 6 6.245 1.644 0.334 0.812 0.800 0.800 N 1.214 Z: 10 4.957 1.569 0.760 0.177 0.667 0.444 CB 1.325 Z: 8 2.199 1.596 1.213 0.286 0.714 0.143 CB 0.419 8 residues pruned to eliminate duplicates Z: 6 5.613 1.506 0.300 0.576 1.000 0.800 CB 1.191 7 residues pruned to eliminate duplicates Z: 16 12.650 1.720 0.362 0.816 0.933 0.800 CB 1.136 9 residues pruned to eliminate duplicates Z: 10 6.637 1.750 0.440 0.416 0.778 0.667 N 1.231 6 residues pruned to eliminate duplicates Z: 7 7.572 1.936 -0.167 0.794 1.000 1.000 CB 1.481 7 residues pruned to eliminate duplicates Z: 9 2.629 1.713 -0.064 0.243 0.625 0.250 CB 1.249 9 residues pruned to eliminate duplicates Z: 9 4.493 1.702 -0.166 0.513 0.875 0.750 CB 1.263 Z: 6 4.608 1.597 0.396 0.462 0.800 0.600 CB 1.201 Z: 7 3.055 1.921 -0.007 0.631 0.833 0.500 CB 0.694 6 1.544 1.760 0.878 0.359 0.400 0.400 CB 0.608 ? Z: 7 8.094 1.477 0.726 0.596 1.000 0.500 CB 1.182 6 1.065 1.134 0.302 0.100 0.800 0.600 N 0.672 ? Z: 17 13.348 1.896 0.303 0.809 0.875 0.500 CB 1.179 17 residues pruned to eliminate duplicates Z: 13 9.911 1.852 0.287 0.675 0.917 0.667 CB 1.115 Z: 6 2.330 1.309 0.386 0.462 1.000 0.600 CB 0.597 Z: 8 6.890 1.834 0.905 0.678 0.857 0.571 CB 0.738 9 residues pruned to eliminate duplicates Z: 9 4.368 1.606 0.768 0.264 0.625 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 7 3.073 1.627 0.066 0.452 0.833 0.500 CB 0.912 Z: 12 4.258 1.760 0.318 0.248 0.727 0.364 CB 1.017 12 residues pruned to eliminate duplicates Z: 8 2.944 1.766 0.430 0.772 0.571 0.429 CB 0.606 8 residues pruned to eliminate duplicates Z: 9 5.046 1.840 0.478 0.398 0.875 0.250 CB 0.835 Z: 8 3.571 1.615 0.050 0.389 0.714 0.286 CB 1.253 Z: 13 5.174 1.590 0.469 0.268 0.833 0.417 CB 0.999 Z: 9 5.621 1.751 0.194 0.822 0.875 0.625 CB 0.822 Z: 10 4.729 1.350 0.670 0.663 0.778 0.667 N 0.773 Z: 15 11.396 1.805 0.581 0.846 0.929 0.643 CB 0.854 14 residues pruned to eliminate duplicates Z: 16 4.723 1.669 0.457 0.315 0.800 0.267 CB 0.769 10 residues pruned to eliminate duplicates 6 1.986 1.654 0.099 0.294 0.600 0.400 CA 1.025 ? Z: 10 6.215 1.835 0.249 0.404 0.778 0.222 CB 1.287 Z: 14 18.171 2.044 0.473 0.722 0.923 0.615 CB 1.483 14 residues pruned to eliminate duplicates Z: 8 4.224 1.783 0.623 0.725 0.571 0.429 CB 0.788 8 residues pruned to eliminate duplicates Z: 6 3.580 1.423 0.251 0.480 0.800 0.400 N 1.147 Z: 13 7.521 1.869 0.129 0.552 1.000 0.583 CB 0.978 Z: 7 4.357 1.614 0.258 0.518 0.833 0.667 N 1.033 6 1.987 1.547 0.308 0.100 0.600 0.600 CB 1.220 ? Z: 6 2.617 1.300 0.324 0.457 1.000 0.800 CB 0.710 Z: 7 8.026 1.786 0.576 0.404 0.833 0.500 N 1.546 7 residues pruned to eliminate duplicates Z: 7 4.334 1.485 0.048 0.502 1.000 0.500 CB 1.135 Z: 12 5.398 1.746 0.427 0.449 0.636 0.273 CB 1.081 12 residues pruned to eliminate duplicates 7 0.945 1.553 0.653 0.083 0.333 0.333 CB 0.773 ? Z: 6 14.276 1.853 0.734 0.796 1.000 0.800 CB 1.534 Z: 10 11.748 1.854 0.302 0.802 0.889 0.667 CB 1.402 10 residues pruned to eliminate duplicates Z: 6 2.359 1.422 0.155 0.321 0.800 0.600 CB 0.978 Z: 6 2.956 1.760 0.207 0.291 0.600 0.600 CB 1.312 Z: 9 2.178 1.727 0.192 0.365 0.625 0.250 CB 0.692 9 residues pruned to eliminate duplicates Z: 10 6.695 1.923 0.138 0.813 0.889 0.556 CB 0.874 10 residues pruned to eliminate duplicates Z: 10 9.778 1.890 0.442 0.581 0.889 0.889 CB 1.244 6 residues pruned to eliminate duplicates Z: 6 3.215 1.190 0.582 0.649 0.800 0.800 N 0.831 Z: 6 5.323 1.934 0.022 0.836 1.000 1.000 CB 0.901 6 residues pruned to eliminate duplicates Z: 13 17.793 1.871 0.545 0.836 1.000 0.750 CB 1.330 13 residues pruned to eliminate duplicates Z: 9 6.555 1.786 0.157 0.602 0.875 0.500 N 1.163 Z: 14 4.581 1.693 0.224 0.351 0.769 0.154 CB 0.937 Z: 7 2.554 1.458 0.375 0.266 0.667 0.333 N 1.018 Z: 6 2.853 1.225 0.617 0.418 1.000 0.600 CB 0.701 9 1.758 1.239 0.428 0.184 0.750 0.375 N 0.685 ? Z: 10 14.421 1.949 0.549 0.805 1.000 0.556 CB 1.220 7 residues pruned to eliminate duplicates Z: 8 2.871 1.373 0.201 0.337 0.857 0.571 CB 0.917 Z: 7 2.906 1.315 -0.164 0.658 1.000 0.833 CB 0.932 Z: 7 3.319 1.324 0.420 0.443 1.000 0.333 CB 0.764 Z: 8 2.930 1.364 0.600 0.255 0.714 0.286 CB 0.941 Z: 6 5.122 1.674 0.718 0.349 0.800 0.600 CB 1.172 Z: 12 7.212 1.754 0.403 0.663 0.727 0.545 CB 1.045 Z: 7 4.859 1.771 0.039 0.672 0.833 0.500 N 1.104 7 residues pruned to eliminate duplicates Z: 12 5.262 1.501 0.624 0.326 0.818 0.818 CB 0.963 7 residues pruned to eliminate duplicates Z: 13 8.498 1.798 0.388 0.507 0.750 0.500 CB 1.301 14 residues pruned to eliminate duplicates Z: 16 4.502 1.583 0.378 0.180 0.667 0.400 CB 1.177 Z: 12 5.918 1.938 -0.039 0.329 0.909 0.273 CB 1.272 Z: 6 2.679 1.485 0.458 0.242 0.800 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 14 6.210 1.653 0.254 0.775 0.692 0.462 CB 0.942 14 residues pruned to eliminate duplicates Z: 13 5.639 1.600 0.636 0.456 0.750 0.250 CB 0.867 Z: 9 4.788 1.602 0.168 0.462 1.000 0.500 CB 0.940 9 residues pruned to eliminate duplicates Z: 11 8.556 1.872 -0.135 0.865 1.000 0.800 CB 1.224 11 residues pruned to eliminate duplicates Z: 6 2.220 1.534 0.266 0.331 0.600 0.400 CB 1.026 Z: 12 4.548 1.641 0.322 0.369 0.636 0.545 N 1.144 12 residues pruned to eliminate duplicates Z: 10 3.577 1.872 0.151 0.425 0.889 0.444 CB 0.673 10 residues pruned to eliminate duplicates Z: 21 18.790 2.008 0.338 0.561 0.950 0.550 CB 1.553 21 residues pruned to eliminate duplicates Z: 6 3.357 1.398 0.985 0.388 0.600 0.400 O 1.015 Z: 7 3.633 1.400 0.624 0.347 0.833 0.167 N 0.924 Z: 8 6.076 1.867 0.019 0.797 0.857 0.571 CB 1.086 5 residues pruned to eliminate duplicates Z: 9 6.241 1.953 0.728 0.901 1.000 1.000 CB 0.467 9 residues pruned to eliminate duplicates Z: 10 3.960 1.662 0.354 0.423 0.667 0.444 CB 0.953 10 residues pruned to eliminate duplicates Z: 6 2.192 1.291 0.195 0.290 0.800 0.600 O 1.005 Z: 6 2.946 1.411 0.514 0.307 0.800 0.600 CB 0.956 Z: 8 5.260 1.931 -0.120 0.473 1.000 0.571 CB 1.203 8 residues pruned to eliminate duplicates Z: 17 13.804 1.761 0.519 0.713 0.875 0.625 CB 1.216 17 residues pruned to eliminate duplicates 8 1.481 1.297 0.306 0.213 0.714 0.714 CB 0.649 ? Z: 10 5.336 1.770 0.376 0.365 0.667 0.444 CB 1.267 10 residues pruned to eliminate duplicates 7 1.893 1.571 -0.011 0.366 0.667 0.333 CB 0.862 ? Z: 6 2.835 1.706 0.467 0.470 0.800 0.400 N 0.653 Z: 8 3.896 1.656 0.402 0.241 0.714 0.429 CB 1.197 Z: 8 5.746 1.693 0.284 0.374 0.857 0.286 CB 1.334 Z: 6 8.663 1.917 0.242 0.692 1.000 1.000 CB 1.365 6 residues pruned to eliminate duplicates 6 0.917 1.168 0.279 0.312 0.600 0.400 N 0.564 ? 7 1.146 1.425 0.249 0.249 0.500 0.500 CB 0.702 ? Z: 15 7.412 1.685 0.544 0.414 0.714 0.500 CB 1.166 Z: 6 3.360 1.627 0.263 0.540 1.000 0.400 O 0.703 Z: 14 4.567 1.655 0.248 0.243 0.769 0.462 CB 1.073 14 residues pruned to eliminate duplicates Z: 18 11.159 1.969 0.385 0.459 0.824 0.529 CB 1.257 18 residues pruned to eliminate duplicates Z: 6 2.804 1.312 0.609 0.282 0.800 0.400 CB 0.949 Z: 11 11.032 1.913 0.237 0.701 0.900 0.700 CB 1.364 11 residues pruned to eliminate duplicates Z: 7 7.859 1.412 1.052 0.640 1.000 0.333 N 0.972 6 1.525 1.542 0.258 0.100 0.600 0.400 CB 0.977 ? Z: 13 12.402 1.786 0.419 0.825 0.917 0.917 CB 1.163 13 residues pruned to eliminate duplicates Z: 6 4.998 1.634 0.071 0.586 1.000 0.400 CB 1.176 Z: 14 13.732 1.895 0.615 0.490 0.769 0.385 CB 1.635 19 residues pruned to eliminate duplicates Z: 7 2.088 1.184 0.441 0.439 0.833 0.500 CB 0.638 Z: 6 2.094 1.776 -0.163 0.395 0.600 0.600 CB 1.173 Z: 6 2.589 1.654 -0.171 0.471 0.800 0.400 N 1.087 Using tripeptides from previous cycle as seeds Z: 6 2.368 1.913 0.027 0.532 0.600 0.400 CB 0.871 Z: 13 14.343 1.997 0.301 0.824 1.000 0.500 CB 1.204 13 residues pruned to eliminate duplicates Z: 13 9.722 1.899 0.205 0.801 0.833 0.667 CB 1.131 13 residues pruned to eliminate duplicates Z: 14 9.742 1.928 0.123 0.648 0.846 0.615 CB 1.284 14 residues pruned to eliminate duplicates Z: 13 9.211 1.778 0.270 0.508 0.833 0.417 CB 1.403 9 residues pruned to eliminate duplicates Z: 9 8.458 1.978 0.167 0.794 1.000 0.625 CB 1.002 9 residues pruned to eliminate duplicates Z: 9 8.711 1.896 0.301 0.669 0.875 0.625 CB 1.221 9 residues pruned to eliminate duplicates Z: 8 11.396 1.957 0.402 0.672 1.000 0.857 CB 1.340 8 residues pruned to eliminate duplicates Z: 9 7.993 2.004 0.106 0.871 1.000 0.875 CB 0.930 9 residues pruned to eliminate duplicates Z: 12 7.247 1.803 0.080 0.658 1.000 0.636 CB 0.969 12 residues pruned to eliminate duplicates Z: 6 3.084 1.969 -0.169 0.495 0.800 0.400 CB 1.058 5 residues pruned to eliminate duplicates Z: 6 2.099 1.523 -0.126 0.435 1.000 0.800 CB 0.754 6 residues pruned to eliminate duplicates Z: 14 7.791 1.670 0.477 0.483 0.846 0.462 CB 1.053 Z: 6 4.058 1.598 1.143 0.460 0.800 0.800 CB 0.691 6 residues pruned to eliminate duplicates Z: 7 7.401 1.611 0.731 0.469 1.000 0.500 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 3.786 1.456 0.262 0.373 1.000 0.400 N 1.056 5 residues pruned to eliminate duplicates Z: 7 3.449 1.532 0.284 0.302 0.833 0.333 CA 1.071 Z: 8 6.260 1.623 0.108 0.488 1.000 0.714 CB 1.331 Z: 9 4.776 1.449 0.085 0.624 0.875 0.750 CB 1.092 8 residues pruned to eliminate duplicates Z: 9 6.686 1.499 0.195 0.610 1.000 0.625 N 1.189 9 residues pruned to eliminate duplicates Z: 8 5.143 1.633 0.179 0.532 0.857 0.571 N 1.141 9 residues pruned to eliminate duplicates Z: 8 6.237 1.596 0.072 0.691 1.000 0.857 CB 1.157 9 residues pruned to eliminate duplicates Z: 16 11.581 1.729 0.385 0.727 0.867 0.667 CB 1.174 16 residues pruned to eliminate duplicates Z: 15 8.846 1.785 0.520 0.558 0.643 0.357 CB 1.281 15 residues pruned to eliminate duplicates Z: 10 5.342 1.836 0.385 0.543 0.667 0.556 CB 1.007 10 residues pruned to eliminate duplicates Z: 12 9.463 1.904 0.354 0.573 0.818 0.455 CB 1.261 12 residues pruned to eliminate duplicates Z: 14 10.235 1.804 0.328 0.630 0.846 0.308 CB 1.239 14 residues pruned to eliminate duplicates Z: 15 13.645 1.804 0.491 0.674 0.929 0.571 CB 1.244 13 residues pruned to eliminate duplicates Z: 16 13.503 1.794 0.395 0.703 0.933 0.533 CB 1.240 17 residues pruned to eliminate duplicates Z: 16 11.033 1.749 0.355 0.727 0.867 0.533 CB 1.131 16 residues pruned to eliminate duplicates Z: 17 5.690 1.799 0.058 0.387 0.688 0.312 CB 1.226 17 residues pruned to eliminate duplicates Z: 16 8.358 1.799 0.419 0.551 0.667 0.267 CB 1.207 16 residues pruned to eliminate duplicates Z: 17 12.406 1.741 0.610 0.573 0.812 0.438 CB 1.269 17 residues pruned to eliminate duplicates Z: 15 8.034 1.822 0.371 0.581 0.714 0.500 CB 1.114 15 residues pruned to eliminate duplicates Z: 12 7.401 1.697 0.308 0.560 0.727 0.455 CB 1.305 12 residues pruned to eliminate duplicates 8 1.937 1.675 0.795 0.358 0.286 0.143 CB 0.993 ? Z: 6 9.569 1.852 0.392 0.731 1.000 0.600 CB 1.349 6 residues pruned to eliminate duplicates Z: 6 10.229 1.919 0.402 0.816 1.000 0.800 CB 1.292 6 residues pruned to eliminate duplicates Z: 6 10.920 1.865 0.496 0.827 1.000 0.800 CB 1.318 6 residues pruned to eliminate duplicates Z: 7 6.229 1.786 0.406 0.767 0.833 0.667 CB 0.959 7 residues pruned to eliminate duplicates Z: 7 6.405 1.809 0.078 0.429 1.000 0.500 N 1.444 Z: 7 7.345 1.611 0.442 0.708 0.833 0.833 CB 1.282 7 residues pruned to eliminate duplicates Z: 7 7.860 1.603 0.497 0.642 0.833 0.833 CB 1.405 7 residues pruned to eliminate duplicates Z: 7 5.379 1.773 0.544 0.637 0.667 0.500 CB 1.059 6 residues pruned to eliminate duplicates Z: 8 6.868 1.819 0.541 0.508 0.714 0.571 CB 1.287 6 residues pruned to eliminate duplicates Z: 9 5.833 1.710 0.311 0.745 0.625 0.500 O 1.182 9 residues pruned to eliminate duplicates Z: 10 9.169 1.777 0.604 0.672 0.667 0.556 O 1.373 10 residues pruned to eliminate duplicates Z: 10 6.187 1.635 0.389 0.759 0.556 0.556 CB 1.298 10 residues pruned to eliminate duplicates Z: 9 3.744 1.577 0.655 0.496 0.625 0.125 CB 0.814 6 residues pruned to eliminate duplicates 6 1.420 1.469 1.075 0.366 0.600 0.200 CB 0.401 ? Z: 11 4.492 1.599 0.426 0.479 0.600 0.300 CB 1.061 11 residues pruned to eliminate duplicates Z: 16 8.724 1.725 0.460 0.489 0.733 0.400 CB 1.233 12 residues pruned to eliminate duplicates Z: 6 3.675 1.506 0.272 0.421 0.800 0.400 CB 1.165 6 residues pruned to eliminate duplicates Z: 7 3.591 1.810 -0.087 0.372 1.000 0.667 CB 1.017 7 residues pruned to eliminate duplicates Z: 7 4.333 1.639 0.492 0.574 0.500 0.333 N 1.347 6 residues pruned to eliminate duplicates Z: 9 14.338 2.057 0.740 0.771 0.875 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 13 9.110 1.893 0.446 0.561 0.833 0.417 CB 1.086 13 residues pruned to eliminate duplicates Z: 12 13.364 2.030 0.428 0.639 0.909 0.364 CB 1.342 11 residues pruned to eliminate duplicates Z: 9 10.374 2.050 0.382 0.585 0.875 0.375 CB 1.364 9 residues pruned to eliminate duplicates Z: 13 13.756 1.977 0.545 0.636 0.917 0.333 CB 1.248 12 residues pruned to eliminate duplicates Z: 12 16.128 2.027 0.519 0.735 1.000 0.364 CB 1.279 13 residues pruned to eliminate duplicates Z: 11 14.357 2.017 0.453 0.731 0.900 0.500 CB 1.398 11 residues pruned to eliminate duplicates Z: 12 10.833 1.982 0.359 0.617 0.818 0.545 CB 1.326 12 residues pruned to eliminate duplicates Z: 14 11.250 1.908 0.494 0.578 0.923 0.385 CB 1.100 14 residues pruned to eliminate duplicates Z: 14 10.054 1.888 0.612 0.518 0.846 0.462 CB 1.064 14 residues pruned to eliminate duplicates Z: 16 6.603 1.876 0.335 0.425 0.667 0.333 CB 1.104 10 residues pruned to eliminate duplicates Z: 13 11.738 1.958 0.421 0.430 0.833 0.500 CB 1.572 21 residues pruned to eliminate duplicates Z: 13 18.469 1.884 0.795 0.841 0.917 0.750 CB 1.282 15 residues pruned to eliminate duplicates Z: 18 14.831 1.764 0.472 0.858 0.824 0.765 CB 1.239 18 residues pruned to eliminate duplicates Z: 14 16.683 2.000 0.347 0.670 0.923 0.615 N 1.592 14 residues pruned to eliminate duplicates Z: 24 16.529 1.944 0.477 0.513 0.913 0.783 CB 1.297 24 residues pruned to eliminate duplicates Z: 13 15.849 2.035 0.674 0.533 0.833 0.667 CB 1.560 13 residues pruned to eliminate duplicates Z: 12 19.815 1.954 0.808 0.765 0.909 0.636 CB 1.471 12 residues pruned to eliminate duplicates Z: 14 16.281 1.880 0.991 0.580 0.923 0.692 CB 1.210 14 residues pruned to eliminate duplicates Z: 12 6.964 1.605 0.593 0.540 0.909 0.364 CB 0.869 12 residues pruned to eliminate duplicates Z: 10 7.024 1.609 0.781 0.693 0.778 0.333 CB 0.881 9 residues pruned to eliminate duplicates Z: 18 14.842 1.800 0.798 0.726 0.765 0.412 CB 1.187 18 residues pruned to eliminate duplicates Z: 6 7.049 1.789 0.769 0.492 0.800 0.400 CB 1.255 6 residues pruned to eliminate duplicates Z: 16 10.635 1.948 0.255 0.492 0.933 0.467 CB 1.214 16 residues pruned to eliminate duplicates Z: 14 5.794 1.790 0.537 0.117 0.769 0.308 CB 1.232 14 residues pruned to eliminate duplicates Z: 11 5.049 1.596 0.425 0.407 0.800 0.400 CB 0.969 7 residues pruned to eliminate duplicates Z: 9 9.150 1.521 0.493 0.735 1.000 0.625 O 1.153 10 residues pruned to eliminate duplicates Z: 9 8.467 1.449 0.444 0.776 1.000 0.625 O 1.121 9 residues pruned to eliminate duplicates Z: 9 8.645 1.392 0.666 0.838 1.000 1.000 N 0.986 9 residues pruned to eliminate duplicates Z: 7 4.044 1.723 0.053 0.558 0.667 0.667 CB 1.290 7 residues pruned to eliminate duplicates Z: 6 4.268 1.738 0.319 0.459 0.800 0.400 CB 1.085 6 residues pruned to eliminate duplicates Z: 10 4.547 1.633 0.376 0.411 0.667 0.444 CB 1.110 10 residues pruned to eliminate duplicates Z: 7 3.144 1.321 0.580 0.336 0.833 0.167 CB 0.883 Z: 6 3.562 1.437 0.106 0.639 1.000 0.400 N 0.880 13 residues pruned to eliminate duplicates Z: 12 20.408 2.023 0.764 0.677 0.909 0.455 CB 1.612 12 residues pruned to eliminate duplicates Z: 11 13.768 1.940 0.407 0.772 0.900 0.500 CB 1.393 11 residues pruned to eliminate duplicates Z: 16 15.281 1.794 0.447 0.702 1.000 0.533 CB 1.264 16 residues pruned to eliminate duplicates Z: 23 11.412 1.717 0.482 0.533 0.773 0.455 CB 1.198 23 residues pruned to eliminate duplicates Z: 14 16.645 1.905 0.537 0.719 1.000 0.462 CB 1.293 13 residues pruned to eliminate duplicates Z: 10 14.798 2.079 0.714 0.879 1.000 0.889 CB 1.004 10 residues pruned to eliminate duplicates Z: 24 13.583 1.959 0.389 0.625 0.826 0.522 CB 1.120 24 residues pruned to eliminate duplicates Z: 14 14.404 1.971 0.738 0.651 1.000 0.769 CB 1.013 14 residues pruned to eliminate duplicates Z: 17 16.755 1.979 0.586 0.705 0.938 0.688 CB 1.182 17 residues pruned to eliminate duplicates Z: 17 14.889 1.920 0.587 0.732 0.875 0.562 CB 1.133 17 residues pruned to eliminate duplicates Z: 23 12.008 1.916 0.414 0.576 0.955 0.591 CB 0.920 20 residues pruned to eliminate duplicates Z: 14 16.393 1.925 0.744 0.749 0.923 0.462 CB 1.174 14 residues pruned to eliminate duplicates Z: 27 19.638 1.997 0.468 0.690 1.000 0.654 CB 1.104 28 residues pruned to eliminate duplicates Z: 7 7.834 1.745 0.354 0.559 1.000 0.667 CB 1.278 7 residues pruned to eliminate duplicates Z: 19 10.813 1.911 0.343 0.506 0.889 0.611 CB 1.111 19 residues pruned to eliminate duplicates Z: 15 8.425 1.876 0.124 0.552 0.857 0.429 CB 1.184 15 residues pruned to eliminate duplicates Z: 27 16.556 1.963 0.579 0.666 0.885 0.462 CB 1.016 27 residues pruned to eliminate duplicates Z: 27 19.410 2.024 0.596 0.687 0.962 0.577 CB 1.033 27 residues pruned to eliminate duplicates Z: 6 4.019 1.811 0.281 0.541 1.000 0.600 CB 0.744 6 residues pruned to eliminate duplicates Z: 12 14.921 2.097 0.498 0.754 1.000 0.636 CB 1.141 12 residues pruned to eliminate duplicates Z: 13 14.379 2.035 0.479 0.709 1.000 0.750 CB 1.141 13 residues pruned to eliminate duplicates Z: 27 19.410 2.013 0.607 0.685 0.962 0.731 CB 1.033 27 residues pruned to eliminate duplicates Z: 10 13.942 2.042 0.504 0.764 1.000 0.778 CB 1.197 10 residues pruned to eliminate duplicates Z: 28 19.857 1.985 0.506 0.693 1.000 0.815 CB 1.072 28 residues pruned to eliminate duplicates Z: 26 16.190 2.001 0.594 0.686 0.920 0.560 CB 0.930 26 residues pruned to eliminate duplicates Z: 6 5.178 2.094 0.311 0.636 0.600 0.600 CB 1.237 6 residues pruned to eliminate duplicates Z: 8 15.674 2.078 0.846 0.829 0.857 0.714 N 1.356 8 residues pruned to eliminate duplicates Z: 7 7.256 2.074 0.900 0.580 0.667 0.167 N 1.044 7 residues pruned to eliminate duplicates Z: 20 13.073 1.984 0.586 0.531 0.737 0.368 CB 1.255 20 residues pruned to eliminate duplicates Z: 16 7.036 1.869 0.424 0.436 0.667 0.400 CB 1.094 16 residues pruned to eliminate duplicates Z: 12 13.441 2.020 0.781 0.619 0.727 0.455 N 1.384 12 residues pruned to eliminate duplicates Z: 11 10.335 1.999 0.575 0.675 0.800 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 11 9.883 2.045 0.330 0.609 0.800 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 12 10.733 1.892 0.601 0.597 0.818 0.455 CB 1.189 12 residues pruned to eliminate duplicates Z: 10 11.309 2.055 0.794 0.678 0.667 0.556 N 1.302 10 residues pruned to eliminate duplicates Z: 19 11.590 2.008 0.284 0.465 0.833 0.389 CB 1.318 19 residues pruned to eliminate duplicates Z: 10 6.110 2.084 0.116 0.386 1.000 0.222 CB 0.988 10 residues pruned to eliminate duplicates Z: 10 6.813 2.047 0.332 0.347 0.778 0.333 CB 1.264 10 residues pruned to eliminate duplicates Z: 13 9.780 2.018 0.371 0.425 0.833 0.417 CB 1.324 13 residues pruned to eliminate duplicates Z: 9 8.967 2.098 0.407 0.395 0.750 0.500 CB 1.600 9 residues pruned to eliminate duplicates Z: 19 13.677 2.040 0.557 0.504 0.778 0.500 CB 1.300 19 residues pruned to eliminate duplicates Z: 13 8.161 2.004 0.438 0.453 0.667 0.333 CB 1.286 13 residues pruned to eliminate duplicates Z: 23 18.534 2.035 0.471 0.541 0.909 0.455 CB 1.395 23 residues pruned to eliminate duplicates Z: 12 12.263 2.120 0.417 0.460 0.909 0.545 CB 1.410 13 residues pruned to eliminate duplicates Z: 6 5.255 1.616 0.459 0.571 0.800 0.000 CB 1.164 6 residues pruned to eliminate duplicates Z: 12 14.512 2.111 0.636 0.531 0.818 0.364 N 1.502 12 residues pruned to eliminate duplicates Z: 10 18.134 2.118 0.511 0.641 0.889 0.556 CB 1.862 10 residues pruned to eliminate duplicates Z: 11 21.032 2.233 0.704 0.562 0.900 0.500 N 1.829 11 residues pruned to eliminate duplicates Z: 11 21.951 2.079 0.451 0.900 1.000 0.900 CB 1.643 11 residues pruned to eliminate duplicates Z: 15 23.327 2.085 0.510 0.683 0.929 0.571 O 1.802 15 residues pruned to eliminate duplicates Z: 15 23.035 2.095 0.641 0.559 1.000 0.500 N 1.691 15 residues pruned to eliminate duplicates Z: 13 24.342 1.959 0.606 0.839 1.000 0.750 CB 1.667 12 residues pruned to eliminate duplicates Z: 10 20.743 2.001 0.710 0.801 0.889 0.889 O 1.747 10 residues pruned to eliminate duplicates Z: 18 23.122 1.974 0.707 0.631 0.941 0.647 CB 1.563 19 residues pruned to eliminate duplicates Z: 12 26.677 2.009 0.701 0.844 1.000 0.909 O 1.752 12 residues pruned to eliminate duplicates Z: 17 25.226 2.079 0.643 0.740 0.938 0.812 CB 1.588 16 residues pruned to eliminate duplicates Z: 13 21.367 1.967 0.567 0.765 1.000 0.583 CB 1.582 13 residues pruned to eliminate duplicates Z: 12 25.595 1.984 0.850 0.848 1.000 0.818 CB 1.560 12 residues pruned to eliminate duplicates Z: 8 2.721 1.807 0.213 0.142 0.571 0.000 N 1.279 4 residues pruned to eliminate duplicates Z: 9 13.661 1.807 0.723 0.591 0.875 0.500 O 1.625 11 residues pruned to eliminate duplicates Z: 6 8.598 1.955 0.699 0.630 0.800 0.600 CB 1.280 13 residues pruned to eliminate duplicates Z: 6 11.128 1.987 0.691 0.688 0.800 0.600 CB 1.559 6 residues pruned to eliminate duplicates Z: 6 10.041 1.970 0.538 0.807 0.800 0.600 O 1.418 6 residues pruned to eliminate duplicates Z: 10 4.013 1.733 0.282 0.326 0.889 0.556 CB 0.819 7 residues pruned to eliminate duplicates Z: 7 11.386 1.957 0.834 0.551 0.833 0.500 CB 1.479 9 residues pruned to eliminate duplicates Z: 9 8.460 1.763 0.510 0.435 0.875 0.375 O 1.374 7 residues pruned to eliminate duplicates Z: 8 5.250 1.550 0.334 0.568 0.714 0.286 O 1.257 8 residues pruned to eliminate duplicates Z: 6 4.735 1.810 0.269 0.492 0.800 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 14 5.921 1.909 0.221 0.444 0.769 0.231 CB 0.970 14 residues pruned to eliminate duplicates Z: 19 7.307 1.849 0.363 0.345 0.667 0.389 CB 1.213 19 residues pruned to eliminate duplicates Z: 24 10.006 1.851 0.303 0.440 0.696 0.304 CB 1.323 24 residues pruned to eliminate duplicates Z: 10 12.355 2.144 0.588 0.573 0.778 0.667 CB 1.450 10 residues pruned to eliminate duplicates Z: 14 10.476 1.955 0.565 0.526 0.769 0.385 CB 1.204 14 residues pruned to eliminate duplicates Z: 24 14.188 1.928 0.472 0.524 0.870 0.565 CB 1.170 24 residues pruned to eliminate duplicates Z: 26 14.114 1.865 0.577 0.506 0.760 0.440 CB 1.255 26 residues pruned to eliminate duplicates Z: 18 14.564 2.008 0.412 0.479 0.941 0.647 CB 1.351 18 residues pruned to eliminate duplicates Z: 18 11.998 2.021 0.300 0.460 0.824 0.471 CB 1.401 18 residues pruned to eliminate duplicates Z: 22 11.792 1.978 0.334 0.493 0.857 0.476 CB 1.146 22 residues pruned to eliminate duplicates Z: 16 14.736 1.903 0.434 0.566 0.933 0.333 CB 1.401 16 residues pruned to eliminate duplicates Z: 25 14.704 1.968 0.275 0.568 0.792 0.417 CB 1.414 25 residues pruned to eliminate duplicates Z: 19 18.536 2.004 0.563 0.647 0.889 0.778 CB 1.367 19 residues pruned to eliminate duplicates Z: 20 20.012 2.008 0.599 0.661 0.947 0.684 CB 1.300 20 residues pruned to eliminate duplicates Z: 14 10.918 1.885 0.519 0.811 0.692 0.538 CB 1.165 14 residues pruned to eliminate duplicates Z: 13 19.512 1.961 0.514 0.869 1.000 0.833 CB 1.386 14 residues pruned to eliminate duplicates Z: 14 17.922 1.924 0.800 0.783 0.923 0.538 CB 1.211 13 residues pruned to eliminate duplicates Z: 13 15.135 2.004 0.370 0.753 0.917 0.667 CB 1.386 13 residues pruned to eliminate duplicates Z: 17 7.366 1.792 0.413 0.304 0.750 0.375 CB 1.206 17 residues pruned to eliminate duplicates Z: 11 4.895 1.699 0.359 0.246 0.700 0.300 CB 1.283 Z: 13 14.136 1.775 0.390 0.798 1.000 0.667 CB 1.274 18 residues pruned to eliminate duplicates Z: 12 9.864 1.707 0.259 0.755 0.909 0.455 O 1.213 12 residues pruned to eliminate duplicates Z: 14 12.010 1.799 0.635 0.480 0.923 0.462 CB 1.252 14 residues pruned to eliminate duplicates Z: 18 8.181 1.737 0.458 0.421 0.647 0.471 CB 1.315 18 residues pruned to eliminate duplicates Z: 12 11.860 1.803 0.489 0.596 0.909 0.636 N 1.337 12 residues pruned to eliminate duplicates Z: 17 9.776 1.780 0.426 0.459 0.750 0.500 CB 1.339 17 residues pruned to eliminate duplicates Z: 9 6.042 1.865 0.380 0.659 0.625 0.500 N 1.146 9 residues pruned to eliminate duplicates Z: 13 14.413 1.864 0.755 0.569 0.833 0.583 N 1.428 13 residues pruned to eliminate duplicates Z: 16 10.382 1.806 0.851 0.346 0.667 0.400 CB 1.422 16 residues pruned to eliminate duplicates Z: 15 7.304 1.748 0.609 0.374 0.714 0.357 CB 1.112 15 residues pruned to eliminate duplicates Z: 15 9.089 1.861 0.519 0.352 0.786 0.357 CB 1.283 15 residues pruned to eliminate duplicates Z: 11 10.574 2.078 0.465 0.461 0.800 0.500 CB 1.430 9 residues pruned to eliminate duplicates Z: 11 11.473 1.836 0.625 0.661 0.800 0.400 CB 1.310 11 residues pruned to eliminate duplicates Z: 15 9.557 1.916 0.808 0.355 0.643 0.214 N 1.341 15 residues pruned to eliminate duplicates Z: 13 8.714 1.973 0.497 0.357 0.667 0.333 CB 1.491 13 residues pruned to eliminate duplicates Z: 15 10.251 1.865 0.339 0.490 0.929 0.571 CB 1.194 15 residues pruned to eliminate duplicates Z: 15 12.257 1.919 0.457 0.527 0.857 0.571 CB 1.331 15 residues pruned to eliminate duplicates Z: 11 12.788 2.027 0.337 0.669 0.900 0.600 CB 1.419 10 residues pruned to eliminate duplicates Z: 11 17.240 2.085 0.347 0.796 1.000 0.700 CB 1.498 22 residues pruned to eliminate duplicates Z: 11 16.876 2.038 0.404 0.792 1.000 0.400 CB 1.443 11 residues pruned to eliminate duplicates Z: 10 8.668 2.090 -0.085 0.623 0.889 0.556 CB 1.514 10 residues pruned to eliminate duplicates Z: 12 9.350 1.974 0.065 0.558 0.909 0.545 CB 1.395 12 residues pruned to eliminate duplicates Z: 12 9.740 1.947 0.181 0.487 0.909 0.636 N 1.423 12 residues pruned to eliminate duplicates Z: 13 11.230 1.966 0.135 0.512 1.000 0.500 CB 1.437 13 residues pruned to eliminate duplicates Z: 27 8.837 1.639 0.265 0.388 0.846 0.500 CB 1.113 16 residues pruned to eliminate duplicates Z: 7 8.260 1.843 0.489 0.638 0.833 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 15 8.154 1.891 0.119 0.366 0.929 0.571 CB 1.280 15 residues pruned to eliminate duplicates Z: 17 9.253 1.880 0.039 0.429 0.938 0.312 CB 1.360 17 residues pruned to eliminate duplicates Z: 13 9.504 2.091 -0.047 0.466 0.917 0.417 CB 1.556 13 residues pruned to eliminate duplicates Z: 24 9.820 1.801 0.117 0.443 0.870 0.391 CB 1.242 37 residues pruned to eliminate duplicates Z: 6 3.075 1.603 0.295 0.260 0.800 0.400 CB 1.090 6 residues pruned to eliminate duplicates Z: 13 9.438 1.970 0.274 0.416 0.833 0.500 CB 1.422 13 residues pruned to eliminate duplicates Z: 15 9.306 1.972 0.156 0.413 0.857 0.286 CB 1.395 15 residues pruned to eliminate duplicates Z: 16 10.526 1.904 0.077 0.475 1.000 0.400 CB 1.359 16 residues pruned to eliminate duplicates Z: 18 6.841 1.836 -0.002 0.424 0.824 0.235 CB 1.191 18 residues pruned to eliminate duplicates Z: 18 11.019 1.816 0.149 0.477 0.941 0.353 CB 1.394 18 residues pruned to eliminate duplicates Z: 26 8.987 1.745 0.024 0.444 0.920 0.400 CB 1.157 24 residues pruned to eliminate duplicates Z: 9 10.932 1.919 0.241 0.771 1.000 0.750 CB 1.277 9 residues pruned to eliminate duplicates Z: 14 11.000 1.882 0.393 0.458 0.846 0.385 CB 1.436 10 residues pruned to eliminate duplicates Z: 11 10.236 1.841 0.620 0.660 0.800 0.500 CB 1.170 15 residues pruned to eliminate duplicates Z: 9 10.867 2.004 0.198 0.688 1.000 0.500 CB 1.347 9 residues pruned to eliminate duplicates Z: 15 9.104 1.885 0.200 0.505 0.786 0.500 CB 1.362 15 residues pruned to eliminate duplicates Z: 13 11.017 1.885 0.328 0.537 1.000 0.500 CB 1.226 21 residues pruned to eliminate duplicates Z: 9 12.010 2.002 0.360 0.697 1.000 0.875 CB 1.303 9 residues pruned to eliminate duplicates Z: 10 4.532 1.916 0.049 0.476 0.667 0.000 N 1.156 10 residues pruned to eliminate duplicates Z: 14 6.520 1.871 0.109 0.323 0.769 0.154 CB 1.376 14 residues pruned to eliminate duplicates Z: 12 5.445 1.907 0.136 0.300 0.727 0.091 CB 1.302 12 residues pruned to eliminate duplicates Z: 13 5.785 1.885 0.077 0.334 0.667 0.167 CB 1.480 13 residues pruned to eliminate duplicates Z: 11 5.823 1.708 0.315 0.416 0.900 0.500 N 0.995 9 residues pruned to eliminate duplicates Z: 15 19.660 2.013 0.490 0.859 0.929 0.786 CB 1.388 17 residues pruned to eliminate duplicates Z: 10 17.848 1.937 0.708 0.847 0.889 0.667 CB 1.502 10 residues pruned to eliminate duplicates Z: 14 11.670 1.817 0.770 0.596 0.692 0.615 N 1.326 14 residues pruned to eliminate duplicates Z: 13 12.568 1.904 0.547 0.663 0.750 0.583 CB 1.413 13 residues pruned to eliminate duplicates Z: 19 11.946 1.822 0.381 0.641 0.833 0.667 CB 1.177 19 residues pruned to eliminate duplicates Z: 20 10.885 1.894 0.310 0.556 0.789 0.526 CB 1.207 20 residues pruned to eliminate duplicates Z: 17 14.136 1.918 0.492 0.684 0.750 0.375 CB 1.391 17 residues pruned to eliminate duplicates Z: 16 14.972 1.909 0.462 0.575 0.867 0.533 CB 1.486 16 residues pruned to eliminate duplicates Z: 18 13.431 1.925 0.265 0.617 0.882 0.471 N 1.357 18 residues pruned to eliminate duplicates Z: 15 16.213 2.040 0.428 0.817 0.786 0.286 CB 1.437 15 residues pruned to eliminate duplicates Z: 18 16.341 1.964 0.513 0.563 0.882 0.294 CB 1.422 18 residues pruned to eliminate duplicates Z: 14 17.293 2.017 0.512 0.784 0.923 0.538 CB 1.327 14 residues pruned to eliminate duplicates Z: 23 18.117 1.952 0.515 0.584 0.818 0.409 CB 1.472 23 residues pruned to eliminate duplicates Z: 16 13.182 1.995 0.216 0.551 0.867 0.267 CB 1.540 16 residues pruned to eliminate duplicates Z: 15 10.338 1.915 0.223 0.421 0.857 0.500 N 1.494 15 residues pruned to eliminate duplicates Z: 20 12.246 1.783 0.503 0.363 0.842 0.368 CB 1.443 14 residues pruned to eliminate duplicates Z: 6 6.089 1.476 0.553 0.477 1.000 0.600 N 1.216 6 residues pruned to eliminate duplicates Z: 15 5.967 1.690 0.181 0.279 0.786 0.214 O 1.304 15 residues pruned to eliminate duplicates Z: 22 11.210 1.906 0.434 0.493 0.762 0.381 CB 1.184 22 residues pruned to eliminate duplicates Z: 7 4.949 1.753 0.044 0.645 0.833 0.500 N 1.158 7 residues pruned to eliminate duplicates Z: 14 2.954 1.798 0.001 0.148 0.692 0.308 CB 1.014 14 residues pruned to eliminate duplicates Z: 8 3.897 1.861 0.755 0.184 0.571 0.143 N 1.153 Z: 11 12.394 1.980 0.362 0.824 0.900 0.800 CB 1.219 19 residues pruned to eliminate duplicates Z: 9 14.311 2.064 0.376 0.894 1.000 1.000 CB 1.277 11 residues pruned to eliminate duplicates Z: 10 14.871 1.984 0.535 0.885 1.000 1.000 CB 1.175 10 residues pruned to eliminate duplicates Z: 10 9.334 1.757 0.433 0.826 1.000 0.889 CB 0.932 10 residues pruned to eliminate duplicates Z: 11 9.461 2.010 0.384 0.394 0.800 0.400 CB 1.504 11 residues pruned to eliminate duplicates Z: 11 9.573 2.007 0.377 0.683 0.700 0.500 CB 1.323 10 residues pruned to eliminate duplicates Z: 8 11.389 1.988 0.462 0.834 0.857 0.857 CB 1.295 8 residues pruned to eliminate duplicates Z: 10 9.618 1.926 0.409 0.833 0.889 0.778 CB 0.997 10 residues pruned to eliminate duplicates Z: 6 11.140 1.819 0.549 0.788 1.000 0.600 N 1.373 6 residues pruned to eliminate duplicates Z: 11 13.596 1.811 0.381 0.754 0.900 0.800 N 1.523 11 residues pruned to eliminate duplicates Z: 10 10.278 1.760 0.806 0.599 0.778 0.444 N 1.261 10 residues pruned to eliminate duplicates Z: 11 14.270 1.804 0.374 0.791 1.000 0.800 N 1.411 11 residues pruned to eliminate duplicates Z: 13 14.032 1.735 0.481 0.639 1.000 0.667 N 1.385 12 residues pruned to eliminate duplicates Z: 12 17.181 1.839 0.574 0.755 1.000 0.636 N 1.426 13 residues pruned to eliminate duplicates Z: 11 14.046 1.829 0.478 0.740 1.000 0.700 N 1.325 11 residues pruned to eliminate duplicates Z: 9 8.287 1.750 0.397 0.605 1.000 0.625 N 1.084 9 residues pruned to eliminate duplicates Z: 19 10.127 1.631 0.569 0.554 0.778 0.333 CB 1.139 19 residues pruned to eliminate duplicates Z: 8 5.840 1.761 0.427 0.700 0.714 0.286 N 1.025 8 residues pruned to eliminate duplicates Z: 12 19.142 1.839 0.827 0.695 1.000 0.455 N 1.438 12 residues pruned to eliminate duplicates Z: 8 7.005 1.527 1.080 0.484 0.714 0.429 O 1.186 Z: 8 7.775 1.415 0.865 0.720 1.000 0.571 O 0.913 Z: 6 9.522 1.699 0.539 0.609 1.000 0.200 O 1.468 6 residues pruned to eliminate duplicates Z: 9 2.584 1.842 0.304 0.279 0.375 0.000 CB 1.302 9 residues pruned to eliminate duplicates Z: 8 3.797 1.859 0.239 0.294 0.571 0.286 CB 1.373 8 residues pruned to eliminate duplicates Z: 9 3.130 1.405 0.857 0.211 0.625 0.250 CB 0.955 Z: 14 26.463 2.091 0.825 0.757 1.000 0.692 CB 1.531 14 residues pruned to eliminate duplicates Z: 10 12.958 1.972 0.604 0.562 0.889 0.667 N 1.447 10 residues pruned to eliminate duplicates Z: 13 14.040 1.998 0.520 0.488 0.917 0.583 CB 1.475 13 residues pruned to eliminate duplicates Z: 12 9.425 2.050 0.510 0.460 0.727 0.545 N 1.316 12 residues pruned to eliminate duplicates Z: 13 13.760 2.016 0.552 0.508 0.917 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 12 15.928 2.135 0.553 0.415 1.000 0.455 CB 1.584 12 residues pruned to eliminate duplicates Z: 13 16.394 2.062 0.587 0.609 0.917 0.583 N 1.422 13 residues pruned to eliminate duplicates Z: 15 22.186 2.052 0.658 0.691 1.000 0.500 CB 1.464 15 residues pruned to eliminate duplicates Z: 19 20.269 1.883 0.665 0.660 0.944 0.722 CB 1.392 19 residues pruned to eliminate duplicates Z: 17 19.470 1.963 0.582 0.718 0.938 0.562 CB 1.373 17 residues pruned to eliminate duplicates Z: 14 19.830 2.108 0.641 0.748 0.923 0.538 CB 1.380 14 residues pruned to eliminate duplicates Z: 21 16.890 1.808 0.661 0.610 0.950 0.400 CB 1.192 21 residues pruned to eliminate duplicates Z: 8 3.618 1.886 -0.095 0.245 0.857 0.286 CB 1.255 Z: 8 8.741 2.112 -0.034 0.801 0.857 0.857 CB 1.452 10 residues pruned to eliminate duplicates Z: 11 10.025 1.858 0.414 0.792 0.900 0.700 CB 1.038 10 residues pruned to eliminate duplicates Z: 11 8.020 1.898 0.285 0.757 0.700 0.500 CB 1.183 11 residues pruned to eliminate duplicates Z: 9 10.898 2.011 0.371 0.645 1.000 0.375 CB 1.220 9 residues pruned to eliminate duplicates Z: 9 10.641 2.021 0.355 0.858 0.875 0.750 CB 1.156 9 residues pruned to eliminate duplicates Z: 8 14.615 2.031 0.680 0.874 1.000 0.571 CB 1.178 8 residues pruned to eliminate duplicates Z: 10 14.587 2.050 0.405 0.848 0.889 0.667 CB 1.409 9 residues pruned to eliminate duplicates Z: 9 15.247 2.033 0.555 0.861 0.875 0.750 CB 1.432 9 residues pruned to eliminate duplicates Z: 9 3.469 1.857 0.337 0.220 0.500 0.125 CB 1.373 Z: 14 16.879 1.969 0.588 0.590 0.923 0.692 CB 1.488 14 residues pruned to eliminate duplicates Z: 26 14.863 1.922 0.343 0.472 0.880 0.520 CB 1.346 26 residues pruned to eliminate duplicates Z: 21 17.736 2.021 0.399 0.614 0.950 0.700 CB 1.326 21 residues pruned to eliminate duplicates Z: 21 18.039 1.984 0.529 0.545 0.900 0.500 CB 1.414 21 residues pruned to eliminate duplicates Z: 21 19.622 2.036 0.370 0.634 1.000 0.650 CB 1.386 21 residues pruned to eliminate duplicates Z: 13 10.155 1.862 0.376 0.547 0.833 0.500 CB 1.311 13 residues pruned to eliminate duplicates Z: 23 13.377 1.720 0.595 0.513 0.864 0.682 CB 1.188 23 residues pruned to eliminate duplicates Z: 26 19.114 1.994 0.606 0.506 0.880 0.480 CB 1.348 26 residues pruned to eliminate duplicates Z: 23 20.928 1.998 0.473 0.620 1.000 0.636 CB 1.353 23 residues pruned to eliminate duplicates Z: 24 16.500 1.925 0.317 0.590 0.957 0.783 CB 1.302 24 residues pruned to eliminate duplicates Z: 29 18.975 1.917 0.552 0.573 0.821 0.536 CB 1.367 29 residues pruned to eliminate duplicates Z: 26 20.056 1.886 0.640 0.593 0.920 0.600 CB 1.290 26 residues pruned to eliminate duplicates Z: 14 10.317 1.794 0.395 0.687 0.923 0.846 CB 1.043 14 residues pruned to eliminate duplicates Z: 14 17.593 1.949 0.588 0.753 1.000 0.769 CB 1.258 14 residues pruned to eliminate duplicates 462 residues left after pruning, divided into chains as follows: A: 8 B: 31 C: 6 D: 8 E: 6 F: 8 G: 7 H: 15 I: 13 J: 11 K: 7 L: 16 M: 6 N: 17 O: 29 P: 29 Q: 25 R: 17 S: 38 T: 20 U: 12 V: 23 W: 13 X: 8 Y: 28 Z: 10 Z: 13 Z: 8 Z: 14 Z: 6 Z: 10 CC for partial structure against native data = 17.54 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.496, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.564, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.624, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.625, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4239 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 919 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 14.322 2.051 0.422 0.487 0.842 0.474 CB 1.356 B: 9 9.841 2.114 0.502 0.427 0.875 0.625 CB 1.351 9 residues pruned to eliminate duplicates C: 14 8.139 1.916 0.468 0.354 0.692 0.308 CB 1.357 D: 6 14.772 1.932 0.862 0.800 1.000 0.800 O 1.412 9 residues pruned to eliminate duplicates E: 10 14.579 1.906 0.678 0.813 0.889 0.667 CB 1.302 F: 11 14.925 2.067 0.252 0.829 1.000 0.700 CB 1.372 10 residues pruned to eliminate duplicates G: 12 14.271 1.991 0.389 0.762 0.909 0.636 CB 1.356 H: 8 5.987 1.923 0.268 0.207 0.857 0.571 CB 1.531 I: 13 16.691 1.922 0.343 0.803 1.000 0.833 CB 1.433 J: 12 17.705 1.922 0.401 0.879 1.000 0.909 CB 1.438 12 residues pruned to eliminate duplicates K: 11 11.257 2.012 0.364 0.810 1.000 0.800 CB 0.990 L: 14 11.913 1.722 0.463 0.787 0.923 0.692 CB 1.105 M: 15 10.918 1.979 0.498 0.430 0.714 0.500 CB 1.481 15 residues pruned to eliminate duplicates N: 6 11.648 2.286 0.184 0.815 0.800 0.800 CB 1.829 6 residues pruned to eliminate duplicates O: 6 13.245 2.282 0.214 0.859 1.000 1.000 CB 1.574 P: 25 8.509 1.869 -0.080 0.419 0.917 0.542 CB 1.199 Q: 14 10.431 1.977 0.280 0.483 0.846 0.462 CB 1.375 14 residues pruned to eliminate duplicates R: 7 9.761 1.861 0.149 0.791 1.000 0.667 CB 1.444 S: 8 5.976 1.794 0.416 0.341 0.714 0.571 CB 1.481 T: 6 7.274 1.932 -0.056 0.843 1.000 1.000 O 1.328 U: 9 7.986 1.842 0.375 0.716 0.750 0.500 CB 1.223 V: 6 5.067 1.811 0.272 0.634 0.800 0.600 CB 1.084 W: 11 9.810 1.789 0.402 0.855 0.900 0.700 CB 1.014 X: 22 9.782 1.850 -0.008 0.456 0.952 0.476 CB 1.278 23 residues pruned to eliminate duplicates Y: 10 4.290 1.655 0.088 0.613 0.778 0.444 CB 0.917 Z: 12 19.509 1.974 0.457 0.863 1.000 0.818 O 1.501 13 residues pruned to eliminate duplicates Z: 13 12.691 1.849 0.762 0.831 0.750 0.500 CB 1.126 10 residues pruned to eliminate duplicates Z: 9 9.366 1.549 0.838 0.541 0.875 0.500 O 1.276 Z: 12 5.207 1.565 0.880 0.218 0.727 0.182 CB 1.022 Z: 10 7.492 1.873 0.179 0.776 1.000 0.889 CB 0.886 6 1.839 1.912 0.364 0.685 0.600 0.600 CB 0.443 ? Z: 7 6.958 1.599 0.608 0.782 0.667 0.667 CB 1.293 Z: 7 9.018 1.977 0.670 0.762 1.000 1.000 CB 0.883 6 residues pruned to eliminate duplicates Z: 17 14.610 1.769 0.510 0.719 0.875 0.750 CB 1.283 11 residues pruned to eliminate duplicates Z: 12 10.189 1.926 0.356 0.780 0.818 0.545 CB 1.124 Z: 14 14.496 1.882 0.526 0.832 0.923 0.692 CB 1.139 6 residues pruned to eliminate duplicates Z: 6 3.342 2.113 0.152 0.666 0.600 0.600 CB 0.878 Z: 13 10.099 1.956 0.380 0.706 0.833 0.667 CB 1.075 13 residues pruned to eliminate duplicates Z: 6 4.674 1.643 0.465 0.614 0.800 0.800 CB 0.974 6 residues pruned to eliminate duplicates Z: 12 16.418 1.728 0.836 0.727 1.000 0.545 CB 1.272 Z: 15 16.541 1.959 0.518 0.853 0.929 0.786 CB 1.183 14 residues pruned to eliminate duplicates Z: 8 2.703 1.688 0.398 0.458 0.571 0.286 CB 0.791 Z: 13 18.993 1.885 0.625 0.790 0.917 0.833 N 1.513 17 residues pruned to eliminate duplicates Z: 13 11.223 1.851 0.376 0.846 1.000 0.667 CB 0.945 13 residues pruned to eliminate duplicates Z: 12 17.130 1.711 0.796 0.775 1.000 0.636 CB 1.319 19 residues pruned to eliminate duplicates Z: 14 21.046 1.950 0.460 0.854 1.000 0.846 CB 1.515 14 residues pruned to eliminate duplicates Z: 9 14.334 1.762 0.994 0.830 1.000 0.625 CB 1.084 Z: 12 13.206 1.993 0.273 0.898 1.000 0.909 CB 1.122 12 residues pruned to eliminate duplicates Z: 8 8.251 2.058 -0.044 0.575 1.000 0.714 CB 1.476 Z: 12 15.030 1.760 0.630 0.781 0.909 0.818 CB 1.356 12 residues pruned to eliminate duplicates Z: 7 6.169 1.871 0.130 0.498 1.000 0.333 CB 1.194 10 1.871 1.579 0.275 0.231 0.556 0.444 CB 0.762 ? Z: 9 13.866 1.946 0.472 0.842 0.875 0.750 CB 1.457 9 residues pruned to eliminate duplicates Z: 13 4.156 1.749 0.295 0.311 0.667 0.250 N 0.979 Z: 9 5.306 1.848 0.085 0.705 1.000 0.750 CB 0.776 Z: 8 8.543 1.947 0.343 0.509 0.857 0.429 CB 1.428 Z: 9 12.315 1.743 0.569 0.845 1.000 0.875 CB 1.184 8 residues pruned to eliminate duplicates Z: 14 12.552 1.846 0.547 0.716 0.769 0.692 CB 1.303 9 residues pruned to eliminate duplicates Z: 7 6.275 1.554 0.408 0.602 0.833 0.667 O 1.275 7 residues pruned to eliminate duplicates Z: 7 7.845 1.985 -0.013 0.618 1.000 0.667 CB 1.462 7 residues pruned to eliminate duplicates Z: 13 8.741 1.964 0.177 0.586 0.917 0.583 CB 1.096 Z: 6 5.994 1.692 0.358 0.733 0.800 0.600 O 1.183 Z: 14 18.715 1.987 0.550 0.893 1.000 0.846 CB 1.209 13 residues pruned to eliminate duplicates Z: 8 3.654 1.816 0.589 0.486 0.857 0.571 CB 0.566 Z: 11 16.157 1.785 0.543 0.857 1.000 0.800 CB 1.366 11 residues pruned to eliminate duplicates Z: 9 14.091 1.892 0.669 0.879 1.000 0.500 CB 1.144 Z: 9 15.254 1.955 0.705 0.846 1.000 0.875 CB 1.202 9 residues pruned to eliminate duplicates Z: 7 6.998 1.864 0.120 0.522 0.833 0.500 N 1.607 7 residues pruned to eliminate duplicates Z: 10 6.782 1.890 0.059 0.676 1.000 0.556 CB 0.961 9 residues pruned to eliminate duplicates Z: 10 6.514 1.879 0.081 0.516 0.778 0.667 N 1.353 6 residues pruned to eliminate duplicates Z: 10 7.453 1.724 0.616 0.475 0.667 0.444 N 1.372 Z: 7 5.202 1.739 0.080 0.595 0.833 0.500 CB 1.239 8 residues pruned to eliminate duplicates Z: 15 5.614 1.844 0.417 0.222 0.643 0.429 CB 1.238 7 residues pruned to eliminate duplicates Z: 6 2.467 1.241 0.232 0.584 0.800 0.600 CB 0.832 Z: 7 4.931 1.768 0.434 0.248 0.833 0.333 CB 1.274 Z: 10 9.436 1.651 0.540 0.750 0.889 0.667 CB 1.113 Z: 7 7.219 1.861 -0.034 0.747 0.833 0.833 CB 1.577 7 residues pruned to eliminate duplicates Z: 8 4.414 1.880 0.122 0.401 0.714 0.429 CB 1.229 8 residues pruned to eliminate duplicates Z: 8 6.907 1.673 0.182 0.796 0.857 0.714 N 1.188 Z: 11 10.268 1.855 0.344 0.752 0.900 0.600 CB 1.156 11 residues pruned to eliminate duplicates Z: 8 7.298 1.756 0.191 0.784 1.000 1.000 CB 1.027 Z: 6 7.276 1.827 0.653 0.777 0.600 0.600 CB 1.406 5 residues pruned to eliminate duplicates Z: 9 6.432 1.716 0.199 0.379 1.000 0.750 CB 1.257 Z: 10 15.381 1.972 0.370 0.838 0.889 0.889 N 1.596 10 residues pruned to eliminate duplicates Z: 16 5.555 1.746 0.301 0.231 0.733 0.467 CB 1.178 Z: 9 4.868 1.582 0.137 0.446 0.750 0.375 N 1.348 Z: 15 18.006 1.829 0.526 0.783 0.929 0.571 CB 1.447 14 residues pruned to eliminate duplicates Z: 12 18.819 2.005 0.365 0.814 1.000 0.727 CB 1.578 11 residues pruned to eliminate duplicates Z: 8 3.866 1.795 0.058 0.576 0.857 0.429 CB 0.834 8 residues pruned to eliminate duplicates Z: 8 9.539 1.932 0.898 0.686 0.714 0.571 CB 1.160 8 residues pruned to eliminate duplicates Z: 6 3.165 1.993 0.344 0.748 1.000 0.800 CB 0.423 Z: 9 3.288 1.649 0.421 0.226 0.500 0.375 N 1.367 Z: 11 8.589 1.943 0.150 0.651 0.900 0.700 CB 1.174 Z: 6 7.048 1.719 0.766 0.450 1.000 0.400 CB 1.093 Z: 11 18.423 2.021 0.353 0.862 1.000 0.700 CB 1.565 11 residues pruned to eliminate duplicates Z: 10 7.888 1.885 0.307 0.633 0.778 0.556 CB 1.211 11 residues pruned to eliminate duplicates Z: 8 8.345 1.885 0.048 0.824 0.857 0.857 O 1.406 8 residues pruned to eliminate duplicates Z: 12 9.810 1.724 0.847 0.598 0.818 0.545 CB 1.034 7 residues pruned to eliminate duplicates Z: 6 4.714 1.699 -0.237 0.770 1.000 1.000 N 1.280 Z: 6 5.590 1.750 -0.161 0.734 1.000 0.800 N 1.380 6 residues pruned to eliminate duplicates Z: 7 4.458 1.630 0.243 0.408 0.833 0.667 CB 1.187 Z: 11 7.461 1.796 0.569 0.685 0.700 0.600 CB 1.009 Z: 8 7.908 2.060 0.165 0.606 0.857 0.714 CB 1.314 8 residues pruned to eliminate duplicates Z: 8 11.664 2.108 -0.016 0.897 1.000 1.000 CB 1.523 7 residues pruned to eliminate duplicates Z: 7 5.674 1.802 -0.040 0.447 1.000 0.833 N 1.413 Z: 12 8.791 1.651 0.474 0.624 0.818 0.364 CB 1.184 12 residues pruned to eliminate duplicates Z: 16 14.759 1.753 0.670 0.730 0.800 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 11 9.169 1.931 0.191 0.886 1.000 0.900 CB 0.909 Z: 14 20.576 1.906 0.749 0.790 1.000 0.769 CB 1.327 13 residues pruned to eliminate duplicates Z: 12 8.881 1.869 0.361 0.484 0.909 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 13 6.560 1.534 0.241 0.541 0.833 0.667 CB 1.148 Z: 28 7.585 1.839 0.019 0.406 0.852 0.444 CB 1.010 25 residues pruned to eliminate duplicates Z: 7 3.248 1.551 0.025 0.381 0.833 0.667 CB 1.137 Z: 6 3.350 1.622 0.684 0.317 0.600 0.400 N 1.119 Z: 14 9.109 1.957 0.182 0.585 0.923 0.692 CB 1.090 14 residues pruned to eliminate duplicates Z: 10 10.958 1.610 0.476 0.813 1.000 0.889 O 1.171 Z: 7 5.654 1.515 0.770 0.636 0.833 0.667 N 0.909 Z: 12 13.550 1.873 0.351 0.848 1.000 0.818 O 1.198 Z: 6 8.796 1.871 0.985 0.717 1.000 1.000 CB 0.870 6 residues pruned to eliminate duplicates Z: 14 13.485 1.750 0.457 0.626 0.923 0.538 N 1.411 9 residues pruned to eliminate duplicates Z: 11 5.141 1.805 0.191 0.327 0.700 0.300 CB 1.306 Z: 10 4.502 1.751 0.357 0.421 0.778 0.556 CB 0.882 Z: 12 10.140 2.049 0.103 0.478 0.818 0.545 CB 1.690 12 residues pruned to eliminate duplicates Z: 6 2.686 1.678 0.278 0.443 0.600 0.400 N 0.991 Z: 16 5.771 1.915 0.142 0.272 0.733 0.333 CB 1.204 7 residues pruned to eliminate duplicates Z: 7 4.771 1.747 0.353 0.679 1.000 0.667 CB 0.699 7 residues pruned to eliminate duplicates Z: 13 15.258 1.995 0.425 0.854 0.833 0.667 CB 1.373 19 residues pruned to eliminate duplicates Z: 10 12.649 1.874 0.926 0.753 0.889 0.556 CB 1.049 9 residues pruned to eliminate duplicates Z: 6 3.025 1.731 -0.098 0.324 0.800 0.400 O 1.314 5 residues pruned to eliminate duplicates Z: 6 3.224 1.646 0.627 0.295 0.600 0.400 O 1.129 6 1.801 1.372 0.695 0.240 0.600 0.600 CB 0.781 ? 6 1.535 1.410 0.556 0.280 0.600 0.400 N 0.669 ? Z: 15 12.268 1.923 0.409 0.740 0.857 0.500 CB 1.139 15 residues pruned to eliminate duplicates Z: 6 15.143 2.201 0.479 0.852 1.000 0.400 CB 1.539 6 residues pruned to eliminate duplicates Z: 6 9.489 1.842 0.621 0.756 1.000 0.600 CB 1.132 Z: 6 5.704 1.669 0.196 0.481 1.000 0.600 O 1.302 6 residues pruned to eliminate duplicates Z: 6 4.025 1.900 0.014 0.429 0.800 0.400 CB 1.257 6 residues pruned to eliminate duplicates Z: 6 2.415 1.696 0.166 0.319 0.600 0.600 CB 1.112 Z: 9 2.882 1.686 0.591 0.270 0.500 0.250 CB 0.987 Z: 13 4.488 1.959 -0.131 0.355 0.667 0.500 CB 1.335 12 residues pruned to eliminate duplicates Z: 22 14.003 2.004 0.434 0.499 0.905 0.333 CB 1.176 20 residues pruned to eliminate duplicates Z: 9 5.427 1.841 0.186 0.338 0.750 0.375 CB 1.398 Z: 7 5.576 1.694 0.183 0.816 1.000 0.667 CB 0.863 6 residues pruned to eliminate duplicates Z: 14 17.105 1.837 0.450 0.829 0.923 0.846 CB 1.452 14 residues pruned to eliminate duplicates Z: 16 10.388 1.600 0.392 0.679 0.867 0.600 CB 1.178 12 residues pruned to eliminate duplicates Z: 15 21.910 1.805 0.915 0.860 0.857 0.786 N 1.453 15 residues pruned to eliminate duplicates Z: 30 11.940 1.836 0.470 0.496 0.897 0.552 CB 0.920 28 residues pruned to eliminate duplicates Z: 11 4.826 1.735 0.290 0.301 0.700 0.200 CB 1.216 10 residues pruned to eliminate duplicates Z: 6 7.588 1.794 0.406 0.613 0.800 0.600 CB 1.511 6 residues pruned to eliminate duplicates Z: 6 2.276 1.629 0.308 0.300 0.600 0.600 CB 0.996 Z: 8 3.874 1.462 0.662 0.380 0.714 0.286 N 0.959 Z: 9 9.462 2.047 0.623 0.555 0.750 0.500 CB 1.272 10 residues pruned to eliminate duplicates Z: 8 3.251 1.850 0.463 0.352 0.571 0.429 N 0.932 8 residues pruned to eliminate duplicates Z: 7 4.321 1.853 0.453 0.771 0.667 0.667 CB 0.773 7 residues pruned to eliminate duplicates Z: 9 4.122 1.634 0.260 0.409 0.875 0.625 CB 0.891 Z: 13 9.102 1.626 0.181 0.687 0.917 0.667 CB 1.258 19 residues pruned to eliminate duplicates Z: 13 6.351 1.737 0.355 0.471 0.750 0.500 CB 1.069 Z: 7 2.629 1.633 1.010 0.859 0.833 0.833 CB 0.289 Z: 8 7.636 2.028 0.313 0.601 0.857 0.143 CB 1.148 Z: 9 2.971 1.973 0.245 0.105 0.500 0.125 CB 1.413 Z: 11 9.816 1.941 0.815 0.568 0.800 0.700 CB 1.032 11 residues pruned to eliminate duplicates Z: 9 6.386 1.854 0.547 0.431 0.750 0.500 CB 1.128 Z: 6 4.766 1.177 0.528 0.785 1.000 0.600 O 0.922 Z: 8 3.447 1.421 0.395 0.490 0.714 0.429 CB 0.930 Z: 9 4.531 1.554 0.487 0.459 0.750 0.500 N 0.964 Z: 8 4.363 1.764 0.410 0.334 0.714 0.429 N 1.113 8 residues pruned to eliminate duplicates Z: 9 4.368 1.383 0.244 0.582 0.875 0.500 CB 0.948 Z: 15 16.018 1.757 0.700 0.851 0.929 0.643 CB 1.142 14 residues pruned to eliminate duplicates Z: 8 3.294 1.414 0.252 0.351 0.714 0.429 N 1.156 Z: 14 15.303 1.956 0.297 0.793 1.000 0.692 CB 1.293 Z: 10 8.138 1.956 0.705 0.595 0.667 0.556 CB 1.115 10 residues pruned to eliminate duplicates Z: 7 5.289 1.632 0.111 0.518 1.000 0.500 CB 1.170 7 residues pruned to eliminate duplicates 7 1.634 1.596 0.300 0.229 0.667 0.167 CB 0.661 ? Z: 9 16.196 1.824 0.543 0.761 1.000 0.750 CA 1.613 Z: 11 8.320 1.843 0.195 0.586 1.000 0.700 CB 1.100 11 residues pruned to eliminate duplicates 8 1.873 1.631 -0.001 0.281 0.571 0.429 CB 0.974 ? Z: 6 3.209 1.418 0.214 0.459 0.800 0.400 N 1.087 Z: 6 5.336 1.592 0.371 0.662 0.800 0.800 CB 1.176 Z: 12 8.653 1.882 0.417 0.608 0.909 0.545 CB 0.971 13 residues pruned to eliminate duplicates Z: 12 4.421 1.709 0.602 0.167 0.636 0.455 CB 1.146 Z: 10 5.731 1.733 0.153 0.840 0.778 0.556 CB 0.917 6 residues pruned to eliminate duplicates Z: 7 3.744 1.559 0.766 0.208 0.667 0.500 N 1.177 7 residues pruned to eliminate duplicates Z: 7 2.422 1.185 0.622 0.289 0.833 0.667 CB 0.783 Z: 7 4.216 1.848 0.059 0.647 0.667 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 10 4.327 1.568 0.659 0.305 0.667 0.556 CB 1.033 Z: 14 6.954 1.646 0.333 0.329 0.923 0.308 CB 1.150 14 residues pruned to eliminate duplicates Z: 11 7.618 1.918 0.497 0.654 0.800 0.400 CB 0.909 20 residues pruned to eliminate duplicates Z: 8 4.436 1.767 0.478 0.107 0.714 0.429 N 1.482 5 residues pruned to eliminate duplicates Z: 12 6.904 1.576 0.730 0.453 0.727 0.545 CB 1.101 12 residues pruned to eliminate duplicates Z: 14 11.064 1.909 0.304 0.697 1.000 0.615 CB 1.030 20 residues pruned to eliminate duplicates Z: 11 4.297 1.715 0.152 0.238 0.700 0.500 CB 1.331 10 residues pruned to eliminate duplicates Z: 26 13.501 1.891 0.402 0.461 0.920 0.440 CB 1.152 31 residues pruned to eliminate duplicates Z: 6 3.757 1.441 0.494 0.576 1.000 0.600 CB 0.725 Z: 12 8.851 1.943 0.206 0.514 0.909 0.455 CB 1.235 9 residues pruned to eliminate duplicates Z: 8 2.995 1.598 0.353 0.261 0.571 0.429 CB 1.205 Z: 12 4.401 1.642 0.415 0.344 0.636 0.364 CB 1.063 Z: 9 8.761 1.901 0.430 0.668 0.750 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 17 14.184 1.763 0.495 0.852 1.000 0.812 CB 0.995 18 residues pruned to eliminate duplicates Z: 15 9.028 1.904 0.323 0.479 0.857 0.500 CB 1.141 16 residues pruned to eliminate duplicates Z: 8 4.875 1.829 0.055 0.783 0.857 0.857 CB 0.868 8 residues pruned to eliminate duplicates Z: 15 7.146 1.702 0.490 0.421 0.714 0.286 CB 1.145 10 residues pruned to eliminate duplicates Z: 13 13.767 1.938 0.342 0.726 0.917 0.583 CB 1.359 13 residues pruned to eliminate duplicates Z: 12 3.976 1.593 0.236 0.203 0.727 0.273 CB 1.190 Z: 8 10.654 1.935 0.371 0.746 1.000 0.714 CB 1.219 8 residues pruned to eliminate duplicates Z: 7 3.933 1.731 0.227 0.387 0.833 0.667 CB 1.023 Z: 7 9.056 1.967 0.476 0.540 0.833 0.500 N 1.470 7 residues pruned to eliminate duplicates Z: 19 5.944 1.735 0.167 0.260 0.833 0.556 CB 1.092 16 residues pruned to eliminate duplicates Z: 6 3.061 1.609 0.290 0.300 0.800 0.400 N 1.031 Z: 14 15.576 1.934 0.460 0.795 1.000 0.538 CB 1.182 14 residues pruned to eliminate duplicates Z: 11 3.612 1.570 0.418 0.296 0.700 0.400 N 0.920 11 residues pruned to eliminate duplicates Z: 8 3.304 1.651 0.029 0.402 0.857 0.571 CB 0.951 Z: 8 2.997 1.668 0.336 0.280 0.571 0.429 CB 1.141 9 residues pruned to eliminate duplicates Z: 9 7.345 1.678 0.473 0.413 1.000 0.500 N 1.150 Z: 13 8.335 1.775 0.225 0.613 0.917 0.583 CB 1.085 13 residues pruned to eliminate duplicates Z: 7 2.431 1.508 0.405 0.241 0.667 0.500 CB 0.948 Z: 7 11.074 1.875 0.819 0.855 1.000 1.000 CB 0.978 6 residues pruned to eliminate duplicates Z: 17 6.388 1.752 0.206 0.357 0.750 0.250 CB 1.176 9 residues pruned to eliminate duplicates 6 1.699 1.270 0.212 0.416 0.600 0.400 CB 0.899 ? Z: 12 6.146 1.683 0.104 0.589 0.727 0.545 O 1.259 12 residues pruned to eliminate duplicates 7 1.100 1.477 0.422 0.791 1.000 0.667 CB 0.166 ? Z: 6 5.561 1.605 0.465 0.536 0.800 0.400 O 1.277 Z: 11 4.082 1.628 0.189 0.391 0.700 0.200 CB 1.069 Z: 6 2.819 1.460 0.260 0.319 1.000 0.400 CB 0.837 Z: 14 11.844 1.761 0.467 0.621 0.923 0.538 CB 1.229 11 residues pruned to eliminate duplicates Z: 11 9.952 1.844 0.405 0.517 0.900 0.500 CB 1.326 10 residues pruned to eliminate duplicates Z: 16 10.025 1.738 0.259 0.751 0.800 0.600 CB 1.182 17 residues pruned to eliminate duplicates Z: 6 2.315 1.342 0.291 0.300 0.800 0.600 CB 0.934 Z: 12 4.482 1.905 0.094 0.221 0.727 0.273 CB 1.237 12 residues pruned to eliminate duplicates Z: 8 3.556 1.670 0.496 0.711 0.714 0.571 CB 0.622 8 residues pruned to eliminate duplicates Z: 13 5.820 1.643 0.390 0.481 0.667 0.583 CB 1.125 13 residues pruned to eliminate duplicates Z: 14 11.458 1.759 0.439 0.593 0.846 0.385 CB 1.358 14 residues pruned to eliminate duplicates Z: 10 17.074 1.594 0.849 0.879 1.000 0.889 N 1.401 10 residues pruned to eliminate duplicates Z: 9 3.001 1.525 0.453 0.343 0.750 0.500 CB 0.758 Z: 15 13.547 1.731 0.608 0.774 0.786 0.643 CB 1.300 15 residues pruned to eliminate duplicates Z: 12 10.583 1.956 0.431 0.500 0.909 0.455 CB 1.255 12 residues pruned to eliminate duplicates 9 1.911 1.391 0.314 0.186 0.500 0.375 CB 1.078 ? Z: 14 5.899 1.644 0.445 0.405 0.846 0.308 N 0.899 6 residues pruned to eliminate duplicates Z: 7 3.003 1.487 0.106 0.296 0.833 0.667 N 1.124 Z: 13 4.570 1.766 0.011 0.282 0.833 0.333 CB 1.134 13 residues pruned to eliminate duplicates Z: 6 2.016 1.354 0.315 0.293 0.800 0.400 CB 0.798 Z: 16 12.140 1.787 0.676 0.673 0.800 0.533 CB 1.115 16 residues pruned to eliminate duplicates Z: 10 2.813 1.454 0.495 0.263 0.667 0.333 N 0.848 Z: 7 4.103 1.721 0.406 0.592 0.833 0.667 CB 0.760 7 residues pruned to eliminate duplicates Z: 7 3.956 1.865 -0.021 0.540 0.833 0.667 CB 1.020 Z: 7 4.066 1.387 0.118 0.818 0.833 0.833 CB 0.974 7 residues pruned to eliminate duplicates Z: 22 17.023 2.017 0.499 0.598 0.905 0.571 CB 1.236 22 residues pruned to eliminate duplicates 7 1.550 1.375 0.695 0.279 0.667 0.333 CB 0.523 ? Z: 12 12.713 1.992 0.545 0.525 0.818 0.818 CB 1.485 12 residues pruned to eliminate duplicates Z: 7 4.554 1.644 0.195 0.442 0.833 0.500 CB 1.206 Z: 10 4.790 1.659 0.153 0.392 0.778 0.444 CB 1.203 10 residues pruned to eliminate duplicates Z: 9 4.959 1.561 0.424 0.539 0.750 0.250 CB 1.012 8 residues pruned to eliminate duplicates Z: 8 4.517 1.547 0.821 0.405 0.571 0.286 O 1.172 Z: 8 2.368 1.281 0.398 0.231 0.714 0.429 N 0.958 Z: 13 2.635 1.501 0.025 0.250 0.750 0.417 CB 0.879 Z: 10 4.115 1.604 0.099 0.430 0.778 0.444 CB 1.075 Z: 9 3.620 1.622 0.553 0.260 0.750 0.375 CB 0.891 Z: 14 10.878 1.749 0.614 0.792 0.846 0.769 CB 0.977 22 residues pruned to eliminate duplicates Z: 6 3.701 1.857 0.457 0.289 0.600 0.400 CB 1.292 Z: 9 6.428 1.499 0.441 0.311 1.000 0.125 O 1.297 8 residues pruned to eliminate duplicates Z: 6 3.775 1.367 0.827 0.259 0.800 0.600 N 1.113 Z: 9 15.058 1.762 0.659 0.790 1.000 0.750 CB 1.412 9 residues pruned to eliminate duplicates Z: 10 7.612 1.752 0.358 0.750 1.000 0.778 CB 0.853 10 residues pruned to eliminate duplicates 6 1.335 1.129 0.384 0.290 0.600 0.600 CB 0.806 ? Z: 13 9.306 1.787 0.680 0.768 0.750 0.583 CB 0.941 15 residues pruned to eliminate duplicates 6 1.754 1.273 0.134 0.295 0.800 0.600 O 0.854 ? Z: 15 12.731 1.889 0.632 0.533 0.714 0.500 O 1.496 15 residues pruned to eliminate duplicates Z: 15 6.548 1.833 -0.070 0.405 0.857 0.571 CB 1.323 15 residues pruned to eliminate duplicates Z: 6 2.362 1.299 0.802 0.447 0.600 0.400 N 0.794 Z: 7 4.526 1.170 0.434 0.824 1.000 0.833 CB 0.832 Z: 16 6.357 1.700 0.324 0.301 0.867 0.467 CB 1.051 9 residues pruned to eliminate duplicates Z: 7 3.134 1.742 0.071 0.386 0.667 0.667 CB 1.161 7 residues pruned to eliminate duplicates Z: 9 6.599 1.646 0.314 0.522 1.000 0.500 CB 1.056 9 residues pruned to eliminate duplicates Z: 10 2.222 1.312 0.868 0.204 0.667 0.667 CB 0.644 Z: 6 4.326 1.645 -0.020 0.849 1.000 1.000 CB 0.889 Z: 6 3.514 1.327 0.519 0.621 1.000 0.600 CB 0.695 Z: 6 12.983 2.075 0.742 0.785 1.000 1.000 CB 1.251 6 residues pruned to eliminate duplicates Z: 12 12.762 1.945 0.592 0.526 1.000 0.636 CB 1.212 12 residues pruned to eliminate duplicates Z: 9 5.500 1.578 0.918 0.514 0.625 0.250 N 1.014 6 1.758 1.398 0.003 0.229 0.800 0.400 N 0.962 ? Z: 6 4.755 1.847 0.184 0.469 0.800 0.600 CB 1.254 Z: 7 4.770 1.584 0.350 0.357 1.000 0.667 CB 1.063 Z: 11 3.965 1.612 0.210 0.324 0.700 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 6 2.687 1.593 0.012 0.232 0.800 0.600 CB 1.273 Z: 6 2.450 1.387 0.105 0.398 0.800 0.800 CB 0.995 Z: 6 4.842 1.251 0.473 0.847 1.000 1.000 N 0.872 Z: 9 4.804 1.647 0.317 0.554 0.875 0.750 CB 0.849 Z: 15 15.477 1.673 0.713 0.811 0.857 0.857 CB 1.284 17 residues pruned to eliminate duplicates Z: 13 3.319 1.511 0.389 0.685 0.833 0.583 CB 0.462 11 residues pruned to eliminate duplicates Z: 6 5.351 1.688 0.551 0.498 1.000 0.400 CB 0.916 Z: 7 3.658 1.601 0.596 0.181 0.667 0.167 N 1.288 7 residues pruned to eliminate duplicates Z: 13 10.054 1.778 0.483 0.567 0.917 0.583 CB 1.125 13 residues pruned to eliminate duplicates Z: 9 7.783 1.917 0.084 0.618 1.000 0.750 CB 1.185 9 residues pruned to eliminate duplicates Z: 18 10.470 1.770 0.420 0.385 0.941 0.706 CB 1.213 32 residues pruned to eliminate duplicates Z: 9 2.299 1.855 0.156 0.481 1.000 0.625 CB 0.386 9 residues pruned to eliminate duplicates Z: 11 17.481 1.972 0.737 0.751 1.000 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 11 3.262 1.563 0.326 0.282 0.700 0.300 CB 0.909 Z: 8 2.069 1.553 0.427 0.101 0.571 0.429 CB 1.028 Z: 15 6.588 1.739 0.372 0.521 0.786 0.571 CB 0.920 15 residues pruned to eliminate duplicates Z: 13 8.830 1.816 0.039 0.639 1.000 0.500 CB 1.186 13 residues pruned to eliminate duplicates Z: 11 3.689 1.627 0.048 0.396 0.700 0.400 CB 1.091 Z: 13 12.125 1.742 0.219 0.920 1.000 0.917 CB 1.161 13 residues pruned to eliminate duplicates Z: 7 5.397 1.682 0.419 0.314 0.833 0.667 N 1.362 Z: 7 3.974 1.259 0.453 0.714 1.000 0.833 CB 0.731 Z: 7 2.397 1.591 0.354 0.260 0.667 0.333 N 0.897 7 residues pruned to eliminate duplicates Z: 11 6.164 1.799 0.261 0.635 0.900 0.700 CB 0.842 11 residues pruned to eliminate duplicates Z: 8 2.402 1.776 0.460 0.918 1.000 1.000 CB 0.247 Z: 7 3.590 1.645 0.977 0.291 0.500 0.333 CB 1.140 Z: 11 3.931 1.539 0.430 0.315 0.800 0.700 CB 0.866 Z: 8 2.887 1.343 0.498 0.215 0.714 0.286 C 1.062 Z: 10 7.853 1.992 0.110 0.454 1.000 0.667 CB 1.240 10 residues pruned to eliminate duplicates Z: 9 2.711 1.577 0.387 0.184 0.500 0.375 N 1.282 Z: 15 6.251 1.786 0.523 0.474 0.643 0.429 CB 0.981 15 residues pruned to eliminate duplicates Z: 11 9.977 1.906 0.596 0.773 0.900 0.500 CB 0.905 11 residues pruned to eliminate duplicates 6 1.426 1.434 -0.033 0.289 0.600 0.200 CB 0.971 ? Z: 11 4.671 1.774 -0.130 0.504 0.900 0.500 CB 1.059 11 residues pruned to eliminate duplicates Z: 6 2.259 1.234 0.300 0.536 1.000 1.000 CB 0.608 Z: 9 7.957 1.709 0.170 0.781 1.000 0.750 CB 1.098 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.135 2.032 0.419 0.418 0.778 0.444 CB 1.317 10 residues pruned to eliminate duplicates Z: 8 12.593 2.060 0.297 0.822 1.000 1.000 CB 1.348 9 residues pruned to eliminate duplicates 6 1.666 1.725 0.286 0.267 0.600 0.400 CB 0.730 ? Z: 8 3.447 1.320 0.634 0.295 0.857 0.571 CB 0.886 8 residues pruned to eliminate duplicates Z: 12 8.878 2.009 0.325 0.487 1.000 0.455 CB 1.019 12 residues pruned to eliminate duplicates Z: 25 19.847 2.056 0.595 0.501 0.917 0.458 CB 1.347 25 residues pruned to eliminate duplicates Z: 24 18.306 2.046 0.421 0.536 0.957 0.522 CB 1.325 24 residues pruned to eliminate duplicates Z: 21 15.054 2.033 0.376 0.525 0.900 0.650 CB 1.304 21 residues pruned to eliminate duplicates Z: 22 14.720 2.038 0.463 0.546 0.810 0.476 CB 1.272 22 residues pruned to eliminate duplicates Z: 23 18.973 1.992 0.557 0.526 1.000 0.500 CB 1.270 23 residues pruned to eliminate duplicates Z: 23 18.601 2.003 0.576 0.526 0.909 0.500 CB 1.346 23 residues pruned to eliminate duplicates Z: 19 21.052 2.060 0.634 0.570 1.000 0.611 CB 1.377 19 residues pruned to eliminate duplicates Z: 20 18.118 2.068 0.538 0.529 0.842 0.737 CB 1.507 20 residues pruned to eliminate duplicates Z: 23 15.014 1.924 0.408 0.618 0.909 0.591 CB 1.162 23 residues pruned to eliminate duplicates Z: 25 18.172 1.944 0.304 0.630 1.000 0.458 CB 1.295 25 residues pruned to eliminate duplicates Z: 29 18.594 1.926 0.485 0.592 0.964 0.500 CB 1.167 30 residues pruned to eliminate duplicates Z: 15 21.598 1.996 0.580 0.808 0.929 0.857 CB 1.508 15 residues pruned to eliminate duplicates Z: 16 18.605 1.848 0.501 0.704 1.000 0.600 CB 1.438 16 residues pruned to eliminate duplicates Z: 16 22.247 1.986 0.711 0.816 1.000 0.867 CB 1.284 16 residues pruned to eliminate duplicates Z: 6 3.446 1.223 0.646 0.584 0.800 0.600 CB 0.882 6 residues pruned to eliminate duplicates Z: 6 4.412 1.710 0.331 0.426 0.800 0.800 CB 1.171 6 residues pruned to eliminate duplicates Z: 13 6.920 1.652 0.586 0.333 0.750 0.583 CB 1.221 Z: 7 2.975 1.391 0.296 0.402 0.833 0.500 CB 0.897 Z: 13 12.200 1.893 0.183 0.763 0.917 0.583 CB 1.358 13 residues pruned to eliminate duplicates Z: 12 11.002 1.903 0.149 0.750 0.818 0.545 CB 1.483 12 residues pruned to eliminate duplicates Z: 15 12.303 1.857 0.255 0.665 0.929 0.500 CB 1.305 14 residues pruned to eliminate duplicates Z: 9 12.881 2.003 0.076 0.843 1.000 0.625 CB 1.574 9 residues pruned to eliminate duplicates Z: 11 7.389 1.910 0.265 0.679 0.600 0.500 N 1.367 11 residues pruned to eliminate duplicates Z: 9 15.533 1.999 0.432 0.660 1.000 0.500 CB 1.654 9 residues pruned to eliminate duplicates Z: 12 11.384 1.985 0.078 0.865 1.000 0.636 CB 1.175 12 residues pruned to eliminate duplicates Z: 12 8.741 1.922 0.128 0.679 0.909 0.273 CB 1.134 12 residues pruned to eliminate duplicates Z: 20 9.924 1.903 0.387 0.500 0.789 0.474 CB 1.093 14 residues pruned to eliminate duplicates Z: 12 10.476 1.946 0.271 0.774 0.909 0.727 CB 1.103 12 residues pruned to eliminate duplicates Z: 22 11.530 1.874 0.271 0.517 0.952 0.571 CB 1.091 21 residues pruned to eliminate duplicates Z: 14 11.543 1.908 0.280 0.609 0.923 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 19 10.108 1.813 0.196 0.531 0.889 0.333 CB 1.200 19 residues pruned to eliminate duplicates Z: 10 8.461 1.769 0.385 0.424 0.889 0.556 CB 1.401 6 residues pruned to eliminate duplicates Z: 6 3.494 1.495 0.547 0.486 0.800 0.600 CB 0.857 Z: 11 7.700 1.762 0.507 0.293 0.900 0.700 CB 1.285 17 residues pruned to eliminate duplicates Z: 10 5.937 1.778 0.181 0.460 0.778 0.444 CB 1.262 10 residues pruned to eliminate duplicates Z: 14 8.422 1.697 0.369 0.459 0.846 0.538 CB 1.239 16 residues pruned to eliminate duplicates Z: 7 4.797 1.523 0.647 0.292 1.000 0.000 CB 0.987 5 residues pruned to eliminate duplicates Z: 7 6.984 1.861 0.145 0.515 0.833 0.667 N 1.582 7 residues pruned to eliminate duplicates Z: 6 3.263 1.731 0.210 0.288 0.800 0.400 CB 1.105 6 residues pruned to eliminate duplicates Z: 13 8.466 1.789 0.591 0.381 0.750 0.250 N 1.299 13 residues pruned to eliminate duplicates Z: 13 7.307 1.744 0.594 0.389 0.667 0.333 N 1.280 13 residues pruned to eliminate duplicates Z: 7 2.742 1.568 0.874 0.253 0.667 0.167 N 0.759 5 residues pruned to eliminate duplicates Z: 16 16.514 1.814 0.589 0.765 0.933 0.600 CB 1.252 17 residues pruned to eliminate duplicates Z: 10 8.848 1.784 0.703 0.668 0.778 0.333 CB 1.068 10 residues pruned to eliminate duplicates Z: 12 8.991 1.863 0.394 0.710 0.727 0.364 CB 1.186 12 residues pruned to eliminate duplicates Z: 13 11.394 1.875 0.577 0.656 0.750 0.500 CB 1.284 13 residues pruned to eliminate duplicates Z: 13 9.063 1.843 0.179 0.603 0.833 0.417 CB 1.310 13 residues pruned to eliminate duplicates Z: 14 7.639 1.774 0.485 0.437 0.769 0.538 CB 1.115 14 residues pruned to eliminate duplicates Z: 13 14.925 1.861 0.611 0.715 0.833 0.417 CB 1.419 13 residues pruned to eliminate duplicates Z: 15 11.056 1.751 0.538 0.646 0.714 0.357 N 1.340 15 residues pruned to eliminate duplicates Z: 15 10.751 1.834 0.477 0.566 0.786 0.286 CB 1.266 15 residues pruned to eliminate duplicates Z: 14 11.555 1.864 0.487 0.696 0.692 0.385 CB 1.397 14 residues pruned to eliminate duplicates Z: 14 12.154 1.912 0.316 0.613 0.923 0.538 CB 1.304 14 residues pruned to eliminate duplicates Z: 16 12.010 1.795 0.513 0.632 0.733 0.467 CB 1.375 16 residues pruned to eliminate duplicates Z: 16 11.288 1.847 0.572 0.618 0.733 0.400 CB 1.224 16 residues pruned to eliminate duplicates Z: 7 7.459 1.638 0.390 0.703 0.833 0.833 N 1.335 9 residues pruned to eliminate duplicates Z: 6 11.926 1.799 0.655 0.805 1.000 0.800 CA 1.373 7 residues pruned to eliminate duplicates Z: 8 6.098 1.598 0.520 0.843 0.857 0.571 CB 0.824 7 residues pruned to eliminate duplicates Z: 10 7.841 1.708 0.293 0.725 0.667 0.444 CB 1.449 Z: 7 5.595 1.822 0.121 0.617 0.833 0.333 CB 1.202 7 residues pruned to eliminate duplicates Z: 16 6.823 1.810 0.219 0.383 0.733 0.333 CB 1.233 19 residues pruned to eliminate duplicates Z: 6 5.302 1.835 0.104 0.711 0.800 0.600 CB 1.209 6 residues pruned to eliminate duplicates Z: 16 7.795 1.781 0.253 0.480 0.733 0.333 CB 1.255 14 residues pruned to eliminate duplicates Z: 10 7.414 1.675 0.397 0.754 0.667 0.222 N 1.263 10 residues pruned to eliminate duplicates Z: 17 8.146 1.775 0.386 0.461 0.688 0.500 CB 1.252 14 residues pruned to eliminate duplicates Z: 13 7.073 1.711 0.448 0.477 0.667 0.417 CB 1.265 13 residues pruned to eliminate duplicates Z: 17 7.788 1.748 0.347 0.315 0.812 0.375 CB 1.248 17 residues pruned to eliminate duplicates Z: 14 9.835 1.861 0.576 0.345 0.769 0.538 CB 1.431 14 residues pruned to eliminate duplicates Z: 14 7.678 1.700 0.571 0.320 0.769 0.308 CB 1.265 14 residues pruned to eliminate duplicates Z: 8 3.743 1.914 -0.129 0.294 0.857 0.429 CB 1.246 8 residues pruned to eliminate duplicates Z: 14 6.363 1.772 0.065 0.305 0.846 0.154 CB 1.373 14 residues pruned to eliminate duplicates Z: 15 5.205 1.696 0.030 0.384 0.786 0.571 CB 1.146 9 residues pruned to eliminate duplicates Z: 11 12.565 1.824 0.218 0.750 1.000 0.500 CB 1.432 10 residues pruned to eliminate duplicates Z: 10 13.624 1.941 0.683 0.790 1.000 0.556 CB 1.077 10 residues pruned to eliminate duplicates Z: 13 10.694 1.752 0.428 0.595 1.000 0.167 CB 1.126 13 residues pruned to eliminate duplicates Z: 13 9.864 1.805 0.448 0.566 0.917 0.333 CB 1.115 13 residues pruned to eliminate duplicates Z: 12 10.262 1.955 0.465 0.576 0.818 0.364 CB 1.228 12 residues pruned to eliminate duplicates Z: 11 13.861 1.959 0.615 0.661 1.000 0.300 CB 1.194 11 residues pruned to eliminate duplicates Z: 7 4.837 1.956 0.523 0.539 0.667 0.333 CB 0.957 7 residues pruned to eliminate duplicates Z: 7 4.481 1.873 0.308 0.599 0.667 0.333 CB 1.020 7 residues pruned to eliminate duplicates Z: 25 10.620 1.823 0.340 0.456 0.792 0.375 CB 1.173 25 residues pruned to eliminate duplicates Z: 19 11.868 1.945 0.303 0.513 0.889 0.444 CB 1.226 19 residues pruned to eliminate duplicates Z: 20 11.961 1.800 0.352 0.466 0.947 0.368 CB 1.232 20 residues pruned to eliminate duplicates Z: 6 2.501 1.992 -0.189 0.240 0.800 0.400 CB 1.169 Z: 11 12.041 1.879 0.656 0.728 0.800 0.600 O 1.245 11 residues pruned to eliminate duplicates Z: 16 10.292 1.848 0.400 0.428 0.800 0.600 CB 1.384 16 residues pruned to eliminate duplicates Z: 15 9.393 1.739 0.563 0.510 0.786 0.571 CB 1.164 16 residues pruned to eliminate duplicates Z: 18 18.431 1.817 0.598 0.817 1.000 0.824 CB 1.169 20 residues pruned to eliminate duplicates Z: 13 16.202 1.803 0.554 0.828 0.917 0.750 CB 1.371 12 residues pruned to eliminate duplicates Z: 18 15.138 1.787 0.405 0.765 1.000 0.529 CB 1.156 18 residues pruned to eliminate duplicates Z: 16 12.164 1.858 0.596 0.512 0.933 0.667 CB 1.121 16 residues pruned to eliminate duplicates Z: 15 13.156 1.930 0.619 0.557 0.857 0.643 CB 1.243 15 residues pruned to eliminate duplicates Z: 9 7.215 1.756 0.430 0.617 0.875 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 9 5.304 1.748 0.305 0.581 0.750 0.500 CB 1.013 9 residues pruned to eliminate duplicates Z: 17 17.402 1.950 0.472 0.712 0.938 0.688 CB 1.334 17 residues pruned to eliminate duplicates Z: 11 9.316 1.725 0.538 0.650 0.900 0.400 CB 1.073 11 residues pruned to eliminate duplicates Z: 22 5.219 1.673 0.270 0.198 0.667 0.095 CB 1.151 22 residues pruned to eliminate duplicates Z: 18 14.511 1.896 0.390 0.501 0.941 0.529 CB 1.417 18 residues pruned to eliminate duplicates Z: 10 8.214 1.833 0.174 0.674 0.889 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 13.921 1.987 0.349 0.701 0.900 0.500 CB 1.520 11 residues pruned to eliminate duplicates Z: 13 7.460 1.905 0.408 0.566 0.667 0.333 CB 1.129 13 residues pruned to eliminate duplicates Z: 17 12.228 1.804 0.624 0.535 0.812 0.250 CB 1.242 17 residues pruned to eliminate duplicates Z: 23 13.800 1.906 0.350 0.577 0.909 0.682 CB 1.168 22 residues pruned to eliminate duplicates Z: 19 8.373 1.825 0.340 0.561 0.667 0.389 CB 1.141 18 residues pruned to eliminate duplicates Z: 18 11.268 1.835 0.596 0.586 0.824 0.235 CB 1.043 18 residues pruned to eliminate duplicates Z: 14 10.373 1.933 0.476 0.574 0.769 0.385 CB 1.221 16 residues pruned to eliminate duplicates Z: 20 10.065 1.886 0.537 0.574 0.789 0.526 CB 0.939 20 residues pruned to eliminate duplicates Z: 16 13.717 2.030 0.714 0.627 0.933 0.533 CB 0.968 16 residues pruned to eliminate duplicates Z: 18 13.304 2.023 0.541 0.577 0.941 0.471 CB 1.021 18 residues pruned to eliminate duplicates Z: 24 16.796 2.042 0.331 0.642 1.000 0.522 CB 1.128 24 residues pruned to eliminate duplicates Z: 25 12.898 1.918 0.457 0.481 0.833 0.625 CB 1.153 25 residues pruned to eliminate duplicates Z: 29 15.958 1.982 0.296 0.578 0.964 0.500 CB 1.130 29 residues pruned to eliminate duplicates Z: 29 13.377 1.936 0.397 0.551 0.893 0.357 CB 0.997 29 residues pruned to eliminate duplicates Z: 17 12.892 1.979 0.755 0.593 0.938 0.438 CB 0.906 17 residues pruned to eliminate duplicates Z: 29 13.862 1.938 0.334 0.545 0.929 0.536 CB 1.044 29 residues pruned to eliminate duplicates Z: 27 17.478 2.030 0.513 0.650 0.923 0.615 CB 1.051 27 residues pruned to eliminate duplicates Z: 28 16.246 2.002 0.471 0.637 0.926 0.593 CB 1.008 28 residues pruned to eliminate duplicates Z: 28 16.362 1.994 0.419 0.632 0.926 0.519 CB 1.062 28 residues pruned to eliminate duplicates Z: 28 15.460 1.962 0.532 0.634 0.889 0.444 CB 0.982 28 residues pruned to eliminate duplicates Z: 29 18.374 1.992 0.479 0.656 0.964 0.679 CB 1.057 29 residues pruned to eliminate duplicates Z: 28 17.464 2.015 0.476 0.684 0.926 0.704 CB 1.030 28 residues pruned to eliminate duplicates Z: 29 16.196 1.970 0.426 0.614 0.929 0.536 CB 1.054 29 residues pruned to eliminate duplicates Z: 13 12.334 2.021 0.231 0.682 1.000 0.667 CB 1.210 13 residues pruned to eliminate duplicates Z: 14 12.177 1.960 0.371 0.713 0.923 0.769 CB 1.122 14 residues pruned to eliminate duplicates Z: 29 17.462 1.956 0.451 0.676 0.964 0.679 CB 1.026 29 residues pruned to eliminate duplicates Z: 12 12.793 1.875 0.492 0.812 0.818 0.727 CB 1.285 12 residues pruned to eliminate duplicates Z: 9 3.715 1.764 0.276 0.337 0.625 0.375 CB 1.115 Z: 9 15.251 2.097 0.515 0.738 0.875 0.500 CB 1.567 18 residues pruned to eliminate duplicates Z: 22 14.532 2.080 0.277 0.495 0.857 0.381 CB 1.400 22 residues pruned to eliminate duplicates Z: 10 14.594 2.122 0.457 0.700 0.889 0.556 CB 1.475 10 residues pruned to eliminate duplicates Z: 11 12.608 1.929 0.811 0.499 0.900 0.600 CB 1.270 11 residues pruned to eliminate duplicates Z: 13 11.164 1.980 0.464 0.469 0.833 0.583 N 1.377 13 residues pruned to eliminate duplicates Z: 10 14.176 2.070 0.829 0.515 1.000 0.333 CB 1.230 10 residues pruned to eliminate duplicates Z: 23 16.871 1.955 0.567 0.447 0.864 0.409 CB 1.436 24 residues pruned to eliminate duplicates Z: 12 8.945 1.834 0.422 0.591 0.818 0.364 CB 1.159 12 residues pruned to eliminate duplicates Z: 15 11.124 1.910 0.582 0.448 0.857 0.357 CB 1.211 15 residues pruned to eliminate duplicates Z: 22 16.536 2.119 0.484 0.512 0.810 0.429 CB 1.400 22 residues pruned to eliminate duplicates Z: 24 17.053 2.074 0.418 0.510 0.826 0.348 CB 1.449 24 residues pruned to eliminate duplicates Z: 23 17.754 2.117 0.367 0.518 0.909 0.500 CB 1.412 30 residues pruned to eliminate duplicates Z: 8 7.006 1.497 0.740 0.383 0.857 0.714 CB 1.343 8 residues pruned to eliminate duplicates Z: 25 15.241 1.958 0.639 0.372 0.833 0.417 CB 1.335 23 residues pruned to eliminate duplicates Z: 6 8.806 1.705 0.687 0.486 1.000 0.800 O 1.388 6 residues pruned to eliminate duplicates Z: 24 12.632 1.936 0.440 0.480 0.783 0.478 CB 1.233 24 residues pruned to eliminate duplicates Z: 25 13.555 1.959 0.383 0.456 0.833 0.417 CB 1.281 25 residues pruned to eliminate duplicates Z: 22 14.033 2.053 0.419 0.456 0.810 0.524 CB 1.359 23 residues pruned to eliminate duplicates Z: 7 2.400 1.532 0.316 0.335 0.500 0.000 CB 1.165 7 residues pruned to eliminate duplicates Z: 24 11.183 2.004 0.259 0.434 0.739 0.391 CB 1.338 24 residues pruned to eliminate duplicates Z: 13 7.825 1.819 0.317 0.323 0.917 0.167 N 1.249 Z: 14 19.531 2.099 0.273 0.786 1.000 0.923 CB 1.577 17 residues pruned to eliminate duplicates Z: 14 18.910 2.003 0.349 0.778 0.923 0.846 CB 1.646 15 residues pruned to eliminate duplicates Z: 10 17.901 2.039 0.406 0.794 1.000 0.556 O 1.608 10 residues pruned to eliminate duplicates Z: 15 21.671 2.076 0.418 0.637 1.000 0.571 CB 1.730 12 residues pruned to eliminate duplicates Z: 11 19.280 2.000 0.469 0.868 1.000 0.800 O 1.518 11 residues pruned to eliminate duplicates Z: 15 22.147 2.081 0.384 0.708 1.000 0.786 N 1.703 16 residues pruned to eliminate duplicates Z: 12 27.100 2.008 0.734 0.872 1.000 0.909 N 1.710 12 residues pruned to eliminate duplicates Z: 12 24.545 2.017 0.663 0.794 1.000 0.818 CB 1.705 12 residues pruned to eliminate duplicates Z: 16 24.980 2.070 0.586 0.664 1.000 0.600 CB 1.688 49 residues pruned to eliminate duplicates Z: 11 20.821 2.054 0.597 0.860 1.000 0.800 CB 1.476 11 residues pruned to eliminate duplicates Z: 12 24.029 1.995 0.684 0.837 1.000 0.727 N 1.614 12 residues pruned to eliminate duplicates Z: 15 17.642 2.054 0.534 0.686 0.857 0.714 CB 1.472 15 residues pruned to eliminate duplicates Z: 9 4.146 1.809 0.022 0.437 0.750 0.500 CB 1.128 Z: 11 11.038 1.671 0.711 0.560 0.900 0.300 CB 1.280 9 residues pruned to eliminate duplicates Z: 19 12.181 1.765 0.474 0.449 0.833 0.333 O 1.394 27 residues pruned to eliminate duplicates Z: 11 12.113 1.781 0.753 0.625 0.900 0.600 CB 1.212 12 residues pruned to eliminate duplicates Z: 7 10.583 1.759 0.673 0.697 0.833 0.667 O 1.472 7 residues pruned to eliminate duplicates Z: 6 3.612 1.831 0.450 0.405 0.600 0.200 O 1.120 6 residues pruned to eliminate duplicates Z: 20 9.486 1.733 0.472 0.385 0.737 0.263 CB 1.308 20 residues pruned to eliminate duplicates Z: 18 9.855 1.813 0.376 0.467 0.706 0.294 CB 1.403 18 residues pruned to eliminate duplicates Z: 16 11.470 1.787 0.407 0.501 0.933 0.200 CB 1.261 16 residues pruned to eliminate duplicates Z: 13 6.411 1.714 0.432 0.368 0.833 0.167 N 1.043 13 residues pruned to eliminate duplicates Z: 12 8.508 1.841 0.324 0.385 0.818 0.273 CB 1.452 12 residues pruned to eliminate duplicates Z: 12 8.701 1.813 0.317 0.494 0.909 0.182 CB 1.217 12 residues pruned to eliminate duplicates Z: 6 4.193 1.924 0.064 0.433 0.800 0.200 CB 1.227 6 residues pruned to eliminate duplicates Z: 8 3.782 1.805 0.091 0.391 0.714 0.000 CB 1.141 8 residues pruned to eliminate duplicates Z: 14 9.675 1.740 0.628 0.485 0.923 0.231 N 1.042 14 residues pruned to eliminate duplicates Z: 18 9.327 1.925 0.454 0.371 0.765 0.471 CB 1.214 18 residues pruned to eliminate duplicates Z: 21 13.268 2.016 0.302 0.478 0.850 0.550 CB 1.360 21 residues pruned to eliminate duplicates Z: 31 18.334 1.878 0.496 0.498 0.900 0.433 CB 1.326 31 residues pruned to eliminate duplicates Z: 15 15.108 1.973 0.505 0.597 0.929 0.643 CB 1.336 15 residues pruned to eliminate duplicates Z: 20 20.740 2.033 0.395 0.731 0.947 0.737 CB 1.439 29 residues pruned to eliminate duplicates Z: 6 8.336 1.803 1.137 0.375 0.800 0.600 CA 1.382 6 residues pruned to eliminate duplicates Z: 20 14.859 1.987 0.531 0.423 0.842 0.474 CB 1.442 20 residues pruned to eliminate duplicates Z: 24 16.431 2.011 0.402 0.603 0.870 0.565 CB 1.267 24 residues pruned to eliminate duplicates Z: 23 14.235 1.965 0.492 0.436 0.864 0.409 CB 1.281 23 residues pruned to eliminate duplicates Z: 14 16.856 2.100 0.644 0.566 0.923 0.615 CB 1.375 14 residues pruned to eliminate duplicates Z: 15 14.639 1.973 0.603 0.577 0.857 0.571 CB 1.341 15 residues pruned to eliminate duplicates Z: 26 19.144 1.988 0.554 0.567 0.920 0.600 CB 1.263 26 residues pruned to eliminate duplicates Z: 26 19.943 1.961 0.455 0.638 0.960 0.680 CB 1.280 28 residues pruned to eliminate duplicates Z: 13 16.568 1.945 0.530 0.822 1.000 0.833 CB 1.216 13 residues pruned to eliminate duplicates Z: 25 18.632 1.998 0.555 0.543 0.917 0.583 CB 1.281 25 residues pruned to eliminate duplicates Z: 19 17.000 2.070 0.633 0.641 0.833 0.722 CB 1.246 19 residues pruned to eliminate duplicates Z: 30 16.027 1.955 0.511 0.534 0.793 0.483 CB 1.228 30 residues pruned to eliminate duplicates Z: 19 19.812 2.089 0.627 0.739 0.944 0.889 CB 1.174 19 residues pruned to eliminate duplicates Z: 18 22.104 2.105 0.669 0.720 0.941 0.824 CB 1.329 18 residues pruned to eliminate duplicates Z: 8 3.891 1.473 0.455 0.351 0.857 0.286 N 0.940 Z: 14 13.395 1.689 0.607 0.648 0.923 0.538 CB 1.292 22 residues pruned to eliminate duplicates Z: 12 14.586 1.803 0.413 0.895 1.000 0.909 CB 1.238 12 residues pruned to eliminate duplicates Z: 14 5.775 1.743 0.266 0.303 0.769 0.538 CB 1.174 13 residues pruned to eliminate duplicates Z: 16 15.584 1.756 0.435 0.795 0.933 0.667 CB 1.321 16 residues pruned to eliminate duplicates Z: 10 6.699 1.496 0.403 0.618 0.889 0.667 CB 1.070 10 residues pruned to eliminate duplicates Z: 13 10.073 1.882 0.299 0.425 0.917 0.333 CB 1.403 13 residues pruned to eliminate duplicates Z: 14 10.584 1.799 0.581 0.525 1.000 0.846 CB 1.007 14 residues pruned to eliminate duplicates Z: 17 10.761 1.761 0.441 0.466 0.875 0.438 CB 1.255 17 residues pruned to eliminate duplicates Z: 11 10.074 1.936 0.623 0.333 0.900 0.300 CB 1.353 Z: 11 15.834 1.804 0.332 0.903 1.000 0.900 CB 1.486 21 residues pruned to eliminate duplicates Z: 10 9.573 1.943 0.500 0.593 0.667 0.556 CB 1.503 10 residues pruned to eliminate duplicates Z: 11 13.252 2.015 0.774 0.494 0.800 0.600 CB 1.475 7 residues pruned to eliminate duplicates Z: 12 10.510 1.813 0.743 0.660 0.818 0.545 CB 1.057 12 residues pruned to eliminate duplicates Z: 16 7.053 1.868 0.473 0.376 0.667 0.400 CB 1.133 16 residues pruned to eliminate duplicates Z: 9 4.186 1.929 0.100 0.201 0.750 0.000 CB 1.326 9 residues pruned to eliminate duplicates Z: 13 11.610 1.863 0.166 0.635 0.917 0.750 CB 1.484 13 residues pruned to eliminate duplicates Z: 12 13.238 2.032 0.312 0.715 0.909 0.545 CB 1.355 12 residues pruned to eliminate duplicates Z: 11 13.998 2.041 0.350 0.653 0.900 0.500 CB 1.548 11 residues pruned to eliminate duplicates Z: 13 9.878 1.924 0.492 0.609 0.750 0.500 CB 1.194 13 residues pruned to eliminate duplicates Z: 11 15.366 2.073 0.410 0.733 0.900 0.600 CB 1.498 11 residues pruned to eliminate duplicates Z: 12 8.412 1.922 0.289 0.409 0.909 0.545 CB 1.238 12 residues pruned to eliminate duplicates Z: 11 10.009 2.048 0.187 0.564 0.900 0.400 CB 1.359 11 residues pruned to eliminate duplicates Z: 13 8.943 1.868 0.383 0.490 0.750 0.417 CB 1.346 13 residues pruned to eliminate duplicates Z: 12 8.474 1.972 0.094 0.443 0.909 0.727 N 1.381 12 residues pruned to eliminate duplicates Z: 18 7.834 1.729 0.279 0.376 0.824 0.412 N 1.191 14 residues pruned to eliminate duplicates Z: 6 4.033 1.783 0.235 0.372 0.800 0.200 O 1.174 6 residues pruned to eliminate duplicates Z: 21 8.630 1.945 -0.092 0.432 0.900 0.400 CB 1.302 21 residues pruned to eliminate duplicates Z: 22 8.445 1.888 -0.006 0.406 0.905 0.238 CB 1.199 22 residues pruned to eliminate duplicates Z: 25 9.144 1.905 0.010 0.371 0.917 0.417 CB 1.215 25 residues pruned to eliminate duplicates Z: 23 9.734 1.934 -0.086 0.472 0.955 0.500 CB 1.265 23 residues pruned to eliminate duplicates Z: 22 9.353 1.910 -0.097 0.437 0.905 0.429 CB 1.396 22 residues pruned to eliminate duplicates Z: 24 8.009 1.774 0.027 0.353 0.826 0.261 CB 1.300 24 residues pruned to eliminate duplicates Z: 20 8.580 1.966 -0.065 0.426 0.842 0.368 CB 1.373 20 residues pruned to eliminate duplicates Z: 22 10.908 1.920 0.003 0.470 1.000 0.429 CB 1.275 22 residues pruned to eliminate duplicates Z: 24 8.433 1.902 -0.099 0.434 0.913 0.391 CB 1.203 24 residues pruned to eliminate duplicates Z: 24 10.382 1.920 0.003 0.420 0.913 0.478 CB 1.339 44 residues pruned to eliminate duplicates Z: 8 9.654 1.802 0.263 0.642 1.000 0.571 CB 1.405 8 residues pruned to eliminate duplicates Z: 12 5.692 1.751 0.444 0.380 0.636 0.636 CB 1.212 12 residues pruned to eliminate duplicates Z: 19 8.237 1.742 0.242 0.366 0.833 0.444 CB 1.244 19 residues pruned to eliminate duplicates Z: 20 9.354 1.792 0.174 0.380 0.947 0.421 CB 1.224 20 residues pruned to eliminate duplicates Z: 12 9.263 2.007 0.122 0.601 0.818 0.364 CB 1.377 12 residues pruned to eliminate duplicates Z: 15 9.429 1.875 0.233 0.498 0.857 0.714 CB 1.273 14 residues pruned to eliminate duplicates Z: 9 7.400 1.974 0.046 0.633 1.000 0.375 CB 1.118 9 residues pruned to eliminate duplicates Z: 13 6.012 1.846 0.214 0.321 0.750 0.250 N 1.258 13 residues pruned to eliminate duplicates Z: 7 8.540 2.016 0.338 0.792 0.833 0.667 CB 1.200 7 residues pruned to eliminate duplicates Z: 14 17.618 1.962 0.666 0.668 0.923 0.692 CB 1.386 14 residues pruned to eliminate duplicates Z: 14 23.644 2.051 0.492 0.893 1.000 0.923 O 1.538 15 residues pruned to eliminate duplicates Z: 12 17.451 1.946 0.487 0.882 1.000 1.000 CB 1.315 12 residues pruned to eliminate duplicates Z: 14 15.672 1.883 0.622 0.698 0.923 0.769 CB 1.287 14 residues pruned to eliminate duplicates Z: 17 12.713 2.033 0.256 0.662 0.750 0.562 CB 1.427 17 residues pruned to eliminate duplicates Z: 16 19.244 1.854 0.656 0.706 0.933 0.733 CB 1.437 16 residues pruned to eliminate duplicates Z: 21 16.188 1.914 0.574 0.564 0.800 0.450 CB 1.411 21 residues pruned to eliminate duplicates Z: 7 9.490 2.005 0.420 0.671 0.833 0.667 O 1.395 7 residues pruned to eliminate duplicates Z: 18 11.094 1.862 0.505 0.490 0.706 0.529 N 1.374 18 residues pruned to eliminate duplicates Z: 22 17.669 2.024 0.502 0.641 0.762 0.524 CB 1.459 22 residues pruned to eliminate duplicates Z: 19 20.942 2.013 0.672 0.637 0.944 0.556 CB 1.366 19 residues pruned to eliminate duplicates Z: 17 12.337 1.967 0.702 0.422 0.688 0.438 CB 1.453 17 residues pruned to eliminate duplicates Z: 25 13.529 1.930 0.582 0.488 0.625 0.375 CB 1.464 25 residues pruned to eliminate duplicates Z: 18 11.126 2.016 0.487 0.463 0.706 0.529 CB 1.325 18 residues pruned to eliminate duplicates Z: 19 8.275 1.871 0.499 0.316 0.667 0.500 CB 1.278 19 residues pruned to eliminate duplicates Z: 20 11.685 1.954 0.598 0.440 0.684 0.316 CB 1.336 20 residues pruned to eliminate duplicates Z: 29 19.593 1.967 0.632 0.499 0.821 0.500 CB 1.406 29 residues pruned to eliminate duplicates Z: 20 23.240 2.053 0.760 0.711 0.842 0.421 CB 1.446 20 residues pruned to eliminate duplicates Z: 14 5.888 1.914 0.328 0.203 0.615 0.385 CB 1.485 14 residues pruned to eliminate duplicates Z: 16 4.497 1.685 0.155 0.235 0.667 0.133 CB 1.218 16 residues pruned to eliminate duplicates Z: 11 4.617 1.745 0.435 0.129 0.700 0.400 CB 1.324 11 residues pruned to eliminate duplicates Z: 29 15.794 1.922 0.602 0.500 0.714 0.357 CB 1.357 29 residues pruned to eliminate duplicates Z: 7 4.145 1.651 0.669 0.220 0.667 0.167 CB 1.280 Z: 7 5.453 1.493 0.887 0.287 0.833 0.167 O 1.204 7 residues pruned to eliminate duplicates Z: 10 14.306 1.997 0.552 0.838 0.889 0.889 CB 1.294 8 residues pruned to eliminate duplicates Z: 9 14.447 2.105 0.312 0.892 1.000 1.000 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 11.801 2.024 0.423 0.881 1.000 1.000 CB 1.049 9 residues pruned to eliminate duplicates Z: 12 11.202 1.944 0.170 0.707 0.909 0.727 CB 1.353 12 residues pruned to eliminate duplicates Z: 17 5.465 1.682 0.210 0.338 0.688 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 12 11.872 1.762 0.142 0.883 1.000 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 8 11.216 2.165 0.499 0.446 1.000 0.571 CB 1.381 8 residues pruned to eliminate duplicates Z: 9 7.594 1.660 0.338 0.654 0.875 0.500 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 11.665 1.730 0.415 0.794 1.000 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 7 7.746 1.835 0.585 0.619 0.833 0.667 CB 1.165 Z: 13 15.355 1.818 0.675 0.700 0.917 0.500 CB 1.323 20 residues pruned to eliminate duplicates Z: 13 17.493 1.750 0.652 0.747 1.000 0.750 CB 1.401 14 residues pruned to eliminate duplicates Z: 13 18.637 1.850 0.750 0.769 1.000 0.583 CB 1.310 12 residues pruned to eliminate duplicates Z: 13 13.853 1.765 0.708 0.766 0.750 0.667 CB 1.397 13 residues pruned to eliminate duplicates Z: 13 15.227 1.719 0.784 0.813 0.833 0.583 CB 1.310 20 residues pruned to eliminate duplicates Z: 12 19.501 1.830 0.712 0.727 1.000 0.364 CB 1.529 12 residues pruned to eliminate duplicates Z: 12 9.933 1.696 0.323 0.434 1.000 0.273 CB 1.428 12 residues pruned to eliminate duplicates Z: 14 17.574 1.741 0.732 0.665 1.000 0.462 CB 1.387 14 residues pruned to eliminate duplicates Z: 8 7.363 1.745 0.755 0.704 0.714 0.571 CB 1.057 8 residues pruned to eliminate duplicates Z: 6 5.976 1.716 1.011 0.427 0.600 0.000 CB 1.392 Z: 7 8.567 1.611 0.517 0.631 1.000 0.333 CB 1.266 Z: 7 7.487 1.632 0.624 0.648 0.833 0.500 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 4.983 1.641 0.603 0.607 0.500 0.167 CB 1.397 Z: 10 13.603 1.916 0.682 0.701 1.000 0.667 CB 1.171 10 residues pruned to eliminate duplicates Z: 12 8.343 2.006 0.349 0.492 0.818 0.545 CB 1.146 12 residues pruned to eliminate duplicates Z: 15 13.147 1.891 0.492 0.565 0.857 0.429 CB 1.365 15 residues pruned to eliminate duplicates Z: 12 18.248 2.020 0.542 0.895 1.000 0.727 CB 1.266 11 residues pruned to eliminate duplicates Z: 12 18.462 2.047 0.424 0.903 1.000 0.636 CB 1.362 12 residues pruned to eliminate duplicates Z: 9 13.456 1.970 0.571 0.890 0.875 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 18 14.829 1.782 0.684 0.467 0.941 0.412 N 1.316 14 residues pruned to eliminate duplicates Z: 12 18.283 2.023 0.599 0.831 1.000 0.455 CB 1.280 12 residues pruned to eliminate duplicates Z: 14 21.324 2.128 0.518 0.721 1.000 0.538 CB 1.499 14 residues pruned to eliminate duplicates Z: 15 18.120 2.034 0.551 0.735 0.929 0.786 CB 1.338 15 residues pruned to eliminate duplicates Z: 13 15.796 1.969 0.703 0.788 0.917 0.667 CB 1.152 13 residues pruned to eliminate duplicates Z: 15 19.381 2.075 0.634 0.688 0.929 0.500 CB 1.385 15 residues pruned to eliminate duplicates Z: 8 3.479 1.619 0.144 0.408 0.857 0.000 CB 0.911 Z: 11 15.320 2.006 0.547 0.793 0.900 0.700 CB 1.342 14 residues pruned to eliminate duplicates Z: 11 19.054 1.980 0.775 0.811 1.000 0.600 CB 1.308 11 residues pruned to eliminate duplicates Z: 9 19.399 2.127 0.676 0.822 1.000 0.625 CB 1.455 9 residues pruned to eliminate duplicates Z: 9 14.463 2.156 0.314 0.777 1.000 0.500 CB 1.414 9 residues pruned to eliminate duplicates Z: 11 14.796 2.020 0.515 0.681 0.900 0.500 CB 1.438 11 residues pruned to eliminate duplicates Z: 10 18.124 2.035 0.573 0.786 1.000 0.667 CB 1.468 10 residues pruned to eliminate duplicates Z: 10 20.358 2.101 0.521 0.853 1.000 0.667 CB 1.569 11 residues pruned to eliminate duplicates Z: 11 11.713 1.978 0.337 0.776 0.800 0.400 CB 1.372 11 residues pruned to eliminate duplicates 470 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 6 E: 13 F: 7 G: 6 H: 11 I: 28 J: 11 K: 7 L: 15 M: 12 N: 16 O: 7 P: 18 Q: 12 R: 19 S: 30 T: 27 U: 16 V: 37 W: 21 X: 12 Y: 66 Z: 13 Z: 7 Z: 19 Z: 10 CC for partial structure against native data = 16.71 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.490, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.623, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4235 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 927 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 32 15.621 1.857 0.494 0.489 0.839 0.548 CB 1.219 B: 25 15.084 2.008 0.238 0.580 0.833 0.625 CB 1.376 28 residues pruned to eliminate duplicates C: 6 7.838 1.970 0.176 0.871 1.000 1.000 O 1.104 D: 10 18.340 1.924 0.464 0.832 1.000 0.778 O 1.629 5 residues pruned to eliminate duplicates E: 16 17.602 1.979 0.475 0.653 0.867 0.667 N 1.558 11 residues pruned to eliminate duplicates F: 21 16.523 1.981 0.331 0.638 0.900 0.700 CB 1.368 G: 14 13.828 1.703 0.474 0.856 0.923 0.769 CB 1.220 H: 16 9.726 1.942 0.637 0.411 0.667 0.467 CB 1.301 I: 11 9.925 2.007 0.408 0.430 0.700 0.400 N 1.706 11 residues pruned to eliminate duplicates J: 24 14.312 2.064 0.478 0.471 0.739 0.522 CB 1.364 16 residues pruned to eliminate duplicates K: 9 9.138 1.887 0.438 0.717 1.000 0.500 CB 0.978 L: 8 9.302 1.787 0.670 0.712 0.857 0.857 CB 1.134 8 residues pruned to eliminate duplicates M: 12 11.762 1.773 0.512 0.710 0.909 0.636 CB 1.203 N: 17 13.779 1.798 0.412 0.829 0.938 0.750 CB 1.089 O: 14 5.797 1.933 -0.146 0.452 0.846 0.462 CB 1.209 P: 22 13.504 1.917 0.347 0.560 0.952 0.667 CB 1.130 9 residues pruned to eliminate duplicates Q: 32 17.507 1.979 0.358 0.610 0.935 0.548 CB 1.127 32 residues pruned to eliminate duplicates R: 10 11.564 1.838 0.381 0.760 0.889 0.667 CB 1.356 10 residues pruned to eliminate duplicates S: 9 6.994 1.871 0.566 0.559 0.625 0.500 CB 1.275 T: 8 14.642 2.004 0.642 0.712 0.857 0.429 CB 1.619 8 residues pruned to eliminate duplicates U: 7 5.362 1.824 0.557 0.430 0.667 0.333 CB 1.244 V: 8 8.981 1.988 0.150 0.828 1.000 1.000 CB 1.118 W: 6 11.144 1.993 0.739 0.634 1.000 0.800 N 1.268 X: 7 3.369 1.744 0.726 0.253 0.500 0.333 N 1.213 7 residues pruned to eliminate duplicates Y: 36 11.159 1.971 0.001 0.373 0.857 0.429 CB 1.279 14 residues pruned to eliminate duplicates Z: 14 6.849 1.960 0.099 0.375 0.846 0.538 CB 1.191 Z: 18 6.429 1.893 0.335 0.277 0.647 0.471 N 1.227 16 residues pruned to eliminate duplicates Z: 15 8.172 1.901 0.181 0.286 0.929 0.286 CB 1.332 9 residues pruned to eliminate duplicates Z: 9 8.045 1.738 0.276 0.469 1.000 0.750 CB 1.324 Z: 19 14.289 1.768 0.336 0.794 0.944 0.778 CB 1.167 Z: 12 6.112 1.615 0.451 0.335 0.727 0.364 O 1.296 11 residues pruned to eliminate duplicates 7 1.272 1.730 0.227 0.242 0.500 0.500 CB 0.660 ? Z: 6 3.005 1.758 -0.026 0.605 0.600 0.600 CB 1.184 6 residues pruned to eliminate duplicates Z: 11 4.728 1.819 0.142 0.587 0.800 0.600 CB 0.827 Z: 12 15.958 1.869 0.284 0.822 1.000 0.818 CB 1.516 12 residues pruned to eliminate duplicates Z: 12 12.142 1.984 0.753 0.858 0.818 0.364 CB 0.947 12 residues pruned to eliminate duplicates Z: 25 15.195 2.023 0.165 0.566 0.917 0.667 CB 1.347 25 residues pruned to eliminate duplicates Z: 22 13.836 1.995 0.429 0.475 0.762 0.524 CB 1.426 22 residues pruned to eliminate duplicates Z: 12 9.944 1.858 0.483 0.546 0.818 0.545 CB 1.271 Z: 11 8.684 1.871 0.169 0.456 0.900 0.500 CB 1.459 Z: 8 5.399 1.820 0.028 0.480 1.000 0.571 CB 1.113 Z: 7 3.585 1.497 0.318 0.397 1.000 0.833 N 0.826 Z: 10 13.124 1.794 0.646 0.768 1.000 0.778 N 1.168 Z: 13 12.971 1.911 0.373 0.801 0.917 0.833 CB 1.197 13 residues pruned to eliminate duplicates Z: 13 19.879 1.958 0.467 0.828 1.000 0.750 CB 1.504 12 residues pruned to eliminate duplicates Z: 9 11.496 1.713 0.719 0.789 0.875 0.875 CB 1.223 9 residues pruned to eliminate duplicates Z: 14 4.983 1.773 0.239 0.386 0.769 0.308 CB 0.923 14 residues pruned to eliminate duplicates Z: 7 5.016 1.817 0.285 0.426 0.833 0.500 CB 1.137 Z: 7 4.636 1.850 0.282 0.651 0.833 0.667 CB 0.832 Z: 9 10.705 1.924 0.244 0.772 0.875 0.500 CB 1.421 9 residues pruned to eliminate duplicates Z: 9 12.192 2.048 0.275 0.831 0.875 0.750 CB 1.417 Z: 12 12.771 1.814 0.665 0.712 0.818 0.545 CB 1.286 12 residues pruned to eliminate duplicates Z: 6 4.640 1.814 0.182 0.541 0.800 0.400 CB 1.161 Z: 22 17.529 2.063 0.631 0.490 0.810 0.524 CB 1.418 23 residues pruned to eliminate duplicates Z: 7 4.409 1.942 0.213 0.515 0.667 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 10 6.364 1.809 0.086 0.652 0.889 0.556 CB 1.055 10 residues pruned to eliminate duplicates Z: 11 6.038 1.804 0.238 0.435 0.800 0.400 CB 1.143 Z: 7 2.799 1.634 -0.148 0.248 0.833 0.667 O 1.316 Z: 12 11.280 1.808 0.326 0.716 1.000 0.636 CB 1.166 Z: 13 6.623 1.750 0.247 0.287 0.750 0.583 O 1.484 Z: 14 17.119 1.821 0.387 0.809 1.000 0.769 CB 1.437 14 residues pruned to eliminate duplicates Z: 6 5.485 1.321 0.749 0.720 0.800 0.400 N 1.088 5 residues pruned to eliminate duplicates Z: 12 5.780 1.903 0.001 0.356 0.727 0.455 CB 1.469 8 residues pruned to eliminate duplicates Z: 6 6.458 1.549 0.651 0.751 0.800 0.600 CB 1.128 Z: 10 14.584 2.020 0.252 0.872 0.889 0.778 CB 1.575 9 residues pruned to eliminate duplicates Z: 8 7.566 1.777 0.638 0.816 0.714 0.429 CB 1.045 8 residues pruned to eliminate duplicates Z: 12 15.172 2.006 0.369 0.630 1.000 0.545 CB 1.475 11 residues pruned to eliminate duplicates Z: 10 13.963 1.965 0.237 0.894 1.000 1.000 CB 1.373 9 residues pruned to eliminate duplicates Z: 7 3.897 1.660 -0.053 0.443 0.833 0.333 CB 1.287 Z: 12 5.362 1.661 0.238 0.513 0.727 0.545 CB 1.067 Z: 20 8.815 1.925 0.006 0.450 0.947 0.316 CB 1.161 20 residues pruned to eliminate duplicates Z: 8 4.642 1.843 -0.192 0.839 0.857 0.714 CB 1.026 8 residues pruned to eliminate duplicates Z: 8 10.695 1.768 0.957 0.660 0.714 0.571 O 1.411 Z: 14 8.977 1.987 0.101 0.481 0.923 0.308 CB 1.258 16 residues pruned to eliminate duplicates Z: 11 6.793 1.943 0.023 0.800 1.000 0.600 CB 0.831 Z: 18 18.534 1.696 0.591 0.869 1.000 0.706 CB 1.217 18 residues pruned to eliminate duplicates Z: 19 19.444 1.835 0.527 0.834 0.944 0.889 CB 1.298 19 residues pruned to eliminate duplicates Z: 9 7.831 1.833 0.357 0.334 0.875 0.500 CB 1.524 Z: 6 6.782 1.678 0.546 0.799 0.800 0.800 O 1.125 Z: 28 16.392 2.013 0.389 0.646 1.000 0.704 CB 0.984 28 residues pruned to eliminate duplicates Z: 12 19.040 1.990 0.432 0.883 0.909 0.909 CB 1.602 12 residues pruned to eliminate duplicates Z: 7 2.364 1.715 0.746 0.603 0.667 0.667 CB 0.438 Z: 21 14.622 1.877 0.623 0.620 0.800 0.350 CB 1.198 21 residues pruned to eliminate duplicates Z: 11 8.017 1.775 0.574 0.706 1.000 0.600 CB 0.753 Z: 10 22.022 2.025 0.674 0.846 1.000 0.778 CB 1.609 Z: 9 9.240 1.818 0.409 0.884 1.000 1.000 CB 0.922 8 residues pruned to eliminate duplicates Z: 6 6.673 1.864 0.323 0.613 0.800 0.600 CB 1.360 Z: 7 8.904 2.012 0.278 0.796 0.833 0.833 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 2.434 1.658 0.125 0.287 0.714 0.429 CB 0.877 8 residues pruned to eliminate duplicates Z: 9 10.301 1.721 0.555 0.704 0.875 0.375 O 1.292 Z: 7 3.355 1.567 0.363 0.368 0.833 0.500 CB 0.887 Z: 25 9.700 1.924 0.110 0.400 0.833 0.458 CB 1.236 16 residues pruned to eliminate duplicates Z: 6 4.572 1.666 0.682 0.732 1.000 0.800 CB 0.592 Z: 9 8.745 1.802 0.121 0.818 1.000 0.750 N 1.161 9 residues pruned to eliminate duplicates 6 1.505 1.573 0.583 0.364 0.600 0.600 CB 0.521 ? Z: 14 12.490 1.868 0.479 0.791 0.923 0.692 CB 1.052 14 residues pruned to eliminate duplicates Z: 10 5.449 1.703 0.449 0.466 0.667 0.333 N 1.142 10 residues pruned to eliminate duplicates Z: 7 6.497 1.678 0.392 0.738 0.833 0.667 N 1.101 Z: 9 4.245 1.940 -0.070 0.341 0.750 0.625 CB 1.318 9 residues pruned to eliminate duplicates Z: 12 4.727 1.761 0.763 0.431 0.545 0.273 CB 0.904 9 residues pruned to eliminate duplicates Z: 6 5.886 1.378 0.726 0.629 1.000 0.600 CB 0.980 Z: 7 12.350 1.964 0.383 0.759 1.000 0.833 CB 1.475 7 residues pruned to eliminate duplicates Z: 12 11.793 1.893 0.290 0.760 0.909 0.636 CB 1.271 12 residues pruned to eliminate duplicates Z: 14 3.380 1.677 0.066 0.368 0.615 0.308 N 0.982 Z: 9 8.286 1.779 0.150 0.714 0.875 0.625 O 1.348 Z: 6 8.199 1.896 0.465 0.804 0.600 0.600 CA 1.687 Z: 16 6.318 1.756 0.219 0.315 0.800 0.467 CB 1.169 Z: 15 12.870 1.726 0.659 0.850 0.857 0.714 CB 1.038 13 residues pruned to eliminate duplicates Z: 10 2.908 1.649 0.470 0.520 0.556 0.444 CB 0.705 4 residues pruned to eliminate duplicates Z: 6 4.816 1.583 0.566 0.663 0.600 0.400 N 1.245 Z: 14 6.561 1.947 0.201 0.306 0.769 0.385 CB 1.256 14 residues pruned to eliminate duplicates Z: 10 8.406 1.791 0.705 0.536 0.667 0.667 CB 1.329 12 residues pruned to eliminate duplicates Z: 9 12.450 2.021 0.455 0.807 0.875 0.500 CB 1.309 9 residues pruned to eliminate duplicates Z: 10 5.866 1.945 0.415 0.309 0.778 0.556 CB 1.129 Z: 12 7.909 1.818 0.182 0.664 0.727 0.727 O 1.311 12 residues pruned to eliminate duplicates Z: 9 3.847 1.417 0.775 0.452 0.625 0.625 N 0.909 Z: 9 4.178 1.785 -0.063 0.448 0.875 0.250 CB 1.064 9 residues pruned to eliminate duplicates Z: 8 9.905 1.872 0.608 0.800 0.857 0.857 CB 1.116 8 residues pruned to eliminate duplicates Z: 8 5.333 1.725 0.403 0.851 0.857 0.571 CB 0.719 8 residues pruned to eliminate duplicates Z: 6 5.606 1.927 -0.040 0.859 1.000 1.000 CB 0.997 6 residues pruned to eliminate duplicates Z: 8 5.617 1.779 0.379 0.306 0.857 0.286 CB 1.253 Z: 14 13.423 1.917 0.478 0.817 0.846 0.615 CB 1.179 14 residues pruned to eliminate duplicates Z: 8 2.784 1.513 0.492 0.483 0.714 0.429 CB 0.664 Z: 10 8.213 1.745 0.571 0.561 0.889 0.333 CB 1.059 8 residues pruned to eliminate duplicates Z: 20 17.216 1.791 0.439 0.815 0.947 0.737 CB 1.230 20 residues pruned to eliminate duplicates Z: 9 12.091 1.864 0.632 0.789 0.875 0.375 CB 1.246 9 residues pruned to eliminate duplicates Z: 11 9.173 1.858 0.329 0.607 0.800 0.700 CB 1.327 9 residues pruned to eliminate duplicates Z: 7 3.619 1.501 0.728 0.249 0.667 0.333 C 1.141 Z: 17 5.518 1.617 0.177 0.454 0.812 0.625 CB 0.935 Z: 8 7.923 1.899 0.287 0.846 1.000 0.571 CB 0.910 Z: 16 20.709 1.978 0.727 0.803 0.933 0.533 CB 1.287 16 residues pruned to eliminate duplicates Z: 8 10.443 1.415 0.763 0.715 1.000 0.286 N 1.302 Z: 13 9.383 1.710 0.351 0.713 0.750 0.583 O 1.289 11 residues pruned to eliminate duplicates Z: 13 9.744 1.893 0.346 0.610 0.833 0.583 CB 1.193 17 residues pruned to eliminate duplicates Z: 6 5.646 1.698 0.106 0.581 1.000 0.800 CB 1.243 Z: 7 4.460 1.786 0.132 0.454 0.667 0.667 CB 1.416 7 residues pruned to eliminate duplicates Z: 7 3.771 1.757 0.525 0.871 1.000 0.833 CB 0.419 7 residues pruned to eliminate duplicates Z: 14 20.901 1.989 0.446 0.725 1.000 0.538 N 1.645 13 residues pruned to eliminate duplicates 7 1.873 1.567 0.129 0.333 0.500 0.333 CB 1.038 ? Z: 11 10.478 1.921 0.513 0.647 0.800 0.700 CB 1.242 Z: 10 17.633 2.077 0.322 0.827 1.000 0.556 CB 1.612 10 residues pruned to eliminate duplicates Z: 31 13.950 1.946 0.528 0.529 0.833 0.400 CB 0.999 31 residues pruned to eliminate duplicates Z: 8 5.736 1.570 0.377 0.568 0.857 0.286 O 1.095 6 residues pruned to eliminate duplicates Z: 9 5.948 1.782 0.320 0.305 0.875 0.375 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 11.984 1.974 0.222 0.898 1.000 0.875 CB 1.256 7 residues pruned to eliminate duplicates Z: 10 4.324 1.924 0.040 0.306 0.778 0.667 CB 1.149 26 residues pruned to eliminate duplicates 6 1.884 1.569 0.798 0.276 0.400 0.400 CB 0.961 ? Z: 20 17.330 1.727 0.687 0.821 0.842 0.579 CB 1.226 19 residues pruned to eliminate duplicates 6 1.618 1.874 0.390 0.145 0.400 0.200 CB 1.078 ? Z: 7 5.119 1.760 0.726 0.695 0.500 0.333 CB 1.151 7 residues pruned to eliminate duplicates Z: 7 8.397 1.585 0.361 0.786 1.000 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 6 7.680 1.754 0.245 0.751 1.000 0.400 N 1.258 6 residues pruned to eliminate duplicates Z: 15 12.186 1.816 0.386 0.816 1.000 0.714 CB 0.983 15 residues pruned to eliminate duplicates Z: 13 14.301 1.922 0.708 0.883 0.917 0.417 CB 0.992 13 residues pruned to eliminate duplicates Z: 6 2.336 1.506 0.067 0.465 0.800 0.600 CB 0.842 Z: 6 3.382 1.676 0.038 0.470 0.800 0.800 CB 1.121 Z: 21 9.720 1.997 0.163 0.486 0.950 0.400 CB 0.999 21 residues pruned to eliminate duplicates Z: 9 5.714 1.916 0.332 0.909 1.000 0.875 CB 0.562 9 residues pruned to eliminate duplicates Z: 7 4.380 1.468 0.517 0.477 0.833 0.333 CB 0.986 7 1.850 1.599 0.009 0.337 0.667 0.333 CB 0.839 ? Z: 11 16.135 1.981 0.261 0.839 1.000 0.800 CB 1.525 12 residues pruned to eliminate duplicates Z: 33 11.468 1.899 0.155 0.364 0.844 0.562 CB 1.267 36 residues pruned to eliminate duplicates Z: 18 7.148 1.964 -0.052 0.525 0.706 0.471 CB 1.287 18 residues pruned to eliminate duplicates Z: 9 4.859 1.869 0.274 0.263 0.625 0.250 N 1.513 Z: 9 3.132 1.666 0.048 0.259 0.750 0.375 CB 1.114 Z: 6 3.547 1.367 0.785 0.453 1.000 0.600 N 0.682 Z: 8 4.948 1.741 0.424 0.529 0.714 0.429 CB 1.027 Z: 9 2.328 1.462 0.267 0.178 0.750 0.500 CB 0.874 Z: 10 12.012 1.900 0.549 0.745 0.889 0.889 CB 1.229 10 residues pruned to eliminate duplicates Z: 9 4.104 1.483 0.429 0.291 0.875 0.250 CB 0.989 9 residues pruned to eliminate duplicates Z: 8 11.344 1.911 0.663 0.791 1.000 0.286 CB 1.045 9 residues pruned to eliminate duplicates Z: 10 8.222 1.883 0.064 0.640 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 13 7.341 1.873 0.214 0.449 0.917 0.500 CB 1.071 11 residues pruned to eliminate duplicates Z: 8 3.529 1.502 0.750 0.288 0.571 0.286 CB 1.126 Z: 11 7.903 1.837 0.107 0.576 0.900 0.500 CB 1.269 Z: 8 9.837 1.953 0.189 0.782 0.857 0.857 CB 1.457 8 residues pruned to eliminate duplicates Z: 6 2.945 1.446 -0.048 0.376 1.000 0.600 O 1.093 Z: 6 2.671 1.462 -0.094 0.459 0.800 0.400 CB 1.174 Z: 6 4.141 1.799 0.107 0.495 0.800 0.400 CB 1.169 6 1.042 1.602 -0.231 0.130 0.800 0.200 CB 0.751 ? Z: 10 6.126 1.858 0.042 0.628 0.889 0.556 CB 1.052 10 residues pruned to eliminate duplicates Z: 10 3.958 1.684 0.384 0.342 0.778 0.333 CB 0.864 Z: 10 3.902 1.529 0.741 0.272 0.556 0.222 CB 1.140 Z: 13 15.683 1.820 0.575 0.776 0.917 0.667 CB 1.350 13 residues pruned to eliminate duplicates Z: 10 8.902 1.867 0.182 0.618 0.889 0.333 N 1.354 7 residues pruned to eliminate duplicates Z: 10 15.158 1.985 0.390 0.820 1.000 0.556 O 1.388 10 residues pruned to eliminate duplicates Z: 10 3.788 1.561 0.010 0.862 0.889 0.889 CB 0.661 Z: 7 3.518 1.379 -0.016 0.614 0.833 0.500 N 1.140 6 1.504 1.276 0.561 0.398 0.600 0.400 CB 0.626 ? Z: 7 8.176 1.823 0.884 0.798 0.833 0.333 CB 0.898 8 residues pruned to eliminate duplicates Z: 7 5.767 1.529 0.134 0.649 1.000 0.500 CB 1.182 Z: 15 6.434 1.732 0.241 0.574 0.714 0.429 CB 1.043 15 residues pruned to eliminate duplicates Z: 6 5.225 1.699 0.121 0.595 1.000 1.000 CB 1.121 Z: 6 3.600 1.771 0.309 0.493 0.600 0.400 CB 1.166 Z: 8 6.057 1.719 0.396 0.516 0.714 0.429 CB 1.315 Z: 7 4.411 1.777 0.315 0.537 0.667 0.333 CB 1.114 7 residues pruned to eliminate duplicates Z: 12 4.031 1.684 0.419 0.314 0.727 0.364 CB 0.859 Z: 12 10.102 1.784 0.367 0.619 0.818 0.455 O 1.364 12 residues pruned to eliminate duplicates Z: 6 5.737 1.691 0.550 0.416 0.800 0.800 CB 1.336 Z: 9 4.675 1.458 0.366 0.524 1.000 0.750 N 0.810 Z: 11 10.577 2.012 0.334 0.634 1.000 0.800 CB 1.099 12 residues pruned to eliminate duplicates Z: 7 3.174 1.678 0.147 0.281 0.667 0.500 N 1.294 Z: 8 9.873 1.952 0.341 0.861 1.000 0.857 CB 1.047 8 residues pruned to eliminate duplicates Z: 9 4.018 1.659 -0.017 0.504 0.875 0.500 N 0.992 4 residues pruned to eliminate duplicates Z: 7 3.690 1.321 0.493 0.510 0.833 0.667 CB 0.907 Z: 9 6.264 1.712 0.413 0.457 0.875 0.500 CB 1.094 Z: 6 2.303 1.411 0.318 0.285 0.800 0.400 CB 0.882 Z: 6 2.863 1.311 -0.074 0.479 1.000 0.600 N 1.076 Z: 9 5.272 1.687 0.352 0.442 0.750 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 6 3.773 1.808 -0.089 0.380 1.000 0.600 CB 1.164 Z: 6 2.750 1.692 0.656 0.481 0.400 0.400 N 1.118 Z: 9 6.174 1.812 0.225 0.533 1.000 0.500 N 0.952 9 residues pruned to eliminate duplicates Z: 8 4.154 1.580 0.535 0.278 0.857 0.571 CB 0.971 Z: 8 15.656 2.043 0.531 0.904 1.000 1.000 CB 1.348 8 residues pruned to eliminate duplicates Z: 13 5.639 1.681 0.210 0.465 0.750 0.500 CB 1.105 8 residues pruned to eliminate duplicates Z: 6 2.657 1.827 -0.152 0.314 0.800 0.200 CB 1.178 6 residues pruned to eliminate duplicates Z: 7 4.578 1.858 0.501 0.309 0.667 0.333 CB 1.243 Z: 6 3.202 1.547 0.143 0.709 0.800 0.600 N 0.837 6 residues pruned to eliminate duplicates Z: 9 6.181 1.532 0.363 0.484 1.000 0.625 N 1.064 6 0.313 1.203 0.267 0.301 0.600 0.400 CB 0.191 ? Z: 7 11.456 1.857 1.130 0.793 1.000 0.667 CB 0.914 7 residues pruned to eliminate duplicates Z: 14 16.664 1.835 0.598 0.892 1.000 0.769 CB 1.132 13 residues pruned to eliminate duplicates Z: 6 2.059 1.632 -0.134 0.489 0.800 0.400 CB 0.824 Z: 10 2.037 1.560 -0.010 0.190 0.778 0.556 CB 0.820 Z: 12 6.920 1.972 0.078 0.432 0.818 0.727 CB 1.287 12 residues pruned to eliminate duplicates Z: 30 16.683 1.879 0.522 0.623 0.897 0.552 CB 1.076 28 residues pruned to eliminate duplicates Z: 8 5.389 1.915 0.343 0.854 0.714 0.571 CB 0.819 8 residues pruned to eliminate duplicates Z: 8 3.953 1.356 0.560 0.441 0.714 0.286 N 1.051 8 residues pruned to eliminate duplicates Z: 11 5.910 1.683 0.331 0.423 0.700 0.400 CB 1.291 Z: 6 7.441 1.761 0.236 0.637 1.000 1.000 CB 1.345 Z: 8 5.183 1.565 0.528 0.451 0.714 0.429 C 1.206 Z: 8 7.128 1.975 -0.040 0.773 1.000 0.571 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 5.449 1.704 0.012 0.585 1.000 0.600 CB 1.303 Z: 12 12.382 1.918 0.646 0.822 0.818 0.545 CB 1.093 12 residues pruned to eliminate duplicates Z: 14 10.640 1.770 0.561 0.676 0.769 0.692 CB 1.180 14 residues pruned to eliminate duplicates Z: 13 7.029 1.681 0.513 0.500 0.750 0.250 CB 1.063 Z: 10 4.676 1.899 0.080 0.405 0.778 0.222 N 1.080 10 residues pruned to eliminate duplicates Z: 10 5.383 1.658 0.532 0.372 0.889 0.556 CB 0.911 4 residues pruned to eliminate duplicates Z: 7 3.422 1.821 -0.003 0.779 1.000 0.667 CB 0.602 Z: 11 9.000 1.780 0.255 0.725 1.000 0.500 CB 1.040 24 residues pruned to eliminate duplicates Z: 10 7.655 1.659 0.312 0.523 0.778 0.556 CB 1.473 9 residues pruned to eliminate duplicates Z: 11 5.196 1.785 0.122 0.394 0.700 0.400 N 1.310 11 residues pruned to eliminate duplicates Z: 11 3.852 1.395 0.402 0.240 0.800 0.300 CB 1.052 6 1.025 1.465 0.651 0.180 0.600 0.400 N 0.464 ? Z: 10 10.592 1.854 0.183 0.871 1.000 0.889 CB 1.174 13 residues pruned to eliminate duplicates Z: 11 8.823 1.700 0.498 0.822 0.900 0.900 CB 0.921 14 residues pruned to eliminate duplicates Z: 8 8.192 1.920 0.555 0.745 0.857 0.571 CB 0.972 8 residues pruned to eliminate duplicates Z: 6 2.837 1.431 0.571 0.403 0.600 0.400 CB 1.042 6 1.842 1.473 0.367 0.412 1.000 0.600 CB 0.449 ? Z: 7 3.596 1.478 0.439 0.453 0.667 0.333 O 1.086 Z: 6 5.248 1.399 0.353 0.742 1.000 0.400 N 0.999 Z: 11 8.708 1.645 0.655 0.614 0.900 0.500 CB 1.009 Z: 9 6.641 1.718 0.285 0.835 0.875 0.875 CB 0.911 Z: 21 8.343 1.874 0.328 0.376 0.650 0.400 CB 1.316 35 residues pruned to eliminate duplicates Z: 26 13.917 1.928 0.551 0.572 0.840 0.640 CB 1.033 30 residues pruned to eliminate duplicates Z: 8 5.679 1.482 0.159 0.881 1.000 0.857 CB 0.905 8 residues pruned to eliminate duplicates Z: 8 3.554 1.699 0.206 0.288 0.857 0.571 CB 0.971 Z: 6 5.656 1.825 0.397 0.688 1.000 0.800 CB 0.835 Z: 12 3.104 1.703 0.202 0.260 0.727 0.636 CB 0.827 12 residues pruned to eliminate duplicates Z: 14 9.747 1.827 0.484 0.766 0.846 0.692 CB 0.931 14 residues pruned to eliminate duplicates Z: 8 5.901 1.253 0.879 0.519 0.857 0.429 O 1.084 Z: 15 9.370 1.909 0.135 0.463 0.857 0.500 CB 1.401 15 residues pruned to eliminate duplicates Z: 8 6.140 1.508 0.206 0.719 0.857 0.857 N 1.221 8 residues pruned to eliminate duplicates Z: 11 3.712 1.475 0.652 0.391 0.800 0.600 CB 0.676 11 residues pruned to eliminate duplicates Z: 10 4.816 1.823 0.606 0.260 0.667 0.222 CB 1.081 10 residues pruned to eliminate duplicates 6 1.453 1.324 0.115 0.322 0.600 0.400 CB 0.892 ? Z: 8 8.754 1.934 0.485 0.800 0.857 0.714 CB 1.033 8 residues pruned to eliminate duplicates Z: 7 2.453 1.813 0.236 0.858 1.000 0.833 CB 0.329 7 residues pruned to eliminate duplicates Z: 19 15.337 1.757 0.773 0.660 0.944 0.556 CB 1.060 18 residues pruned to eliminate duplicates Z: 7 10.361 1.494 1.100 0.602 1.000 0.667 O 1.223 Z: 8 4.899 1.440 0.833 0.566 0.714 0.429 CB 0.921 Z: 12 4.565 1.747 0.719 0.245 0.727 0.273 CB 0.845 12 residues pruned to eliminate duplicates Z: 10 7.190 1.680 0.583 0.552 0.667 0.556 CB 1.284 Z: 6 3.437 1.479 0.944 0.315 0.800 0.600 CB 0.820 6 residues pruned to eliminate duplicates Z: 9 3.846 1.688 0.297 0.436 0.875 0.625 CB 0.759 Z: 12 4.176 1.524 0.369 0.183 0.727 0.727 CB 1.215 Z: 12 7.116 1.764 0.419 0.442 0.727 0.455 CB 1.251 12 residues pruned to eliminate duplicates Z: 7 6.092 1.768 -0.010 0.636 1.000 0.667 CB 1.252 7 residues pruned to eliminate duplicates Z: 11 2.591 1.326 0.420 0.164 0.700 0.200 N 0.936 11 residues pruned to eliminate duplicates Z: 6 4.635 1.727 0.223 0.634 0.800 0.400 N 1.082 Z: 7 3.402 1.613 0.052 0.403 0.833 0.500 CB 1.088 Z: 6 2.223 1.318 0.371 0.481 0.600 0.400 O 0.935 Z: 15 10.806 1.834 0.442 0.728 0.714 0.429 CB 1.245 14 residues pruned to eliminate duplicates Z: 6 2.153 1.391 0.064 0.298 0.800 0.600 CB 1.018 Z: 9 7.191 1.993 0.346 0.507 0.750 0.250 N 1.255 12 residues pruned to eliminate duplicates Z: 6 11.263 1.836 0.368 0.794 1.000 1.000 N 1.550 6 residues pruned to eliminate duplicates 6 1.518 1.240 0.396 0.534 0.800 0.600 CB 0.474 ? Z: 12 16.537 1.976 0.270 0.877 1.000 0.636 CB 1.444 11 residues pruned to eliminate duplicates Z: 9 2.890 1.644 0.020 0.143 0.750 0.375 CB 1.263 Z: 20 6.597 1.844 0.476 0.337 0.737 0.316 CB 0.902 16 residues pruned to eliminate duplicates Z: 10 4.138 1.914 0.234 0.436 0.778 0.556 CB 0.802 10 residues pruned to eliminate duplicates Z: 7 3.711 1.747 0.572 0.218 0.667 0.500 CB 1.153 Z: 7 3.477 1.513 0.612 0.385 0.833 0.500 N 0.789 Z: 10 18.131 2.058 0.473 0.781 1.000 0.889 CB 1.556 10 residues pruned to eliminate duplicates Z: 13 8.919 1.795 0.297 0.567 0.833 0.667 CB 1.244 13 residues pruned to eliminate duplicates 6 1.676 1.305 0.203 0.280 0.600 0.600 N 1.020 ? Z: 24 15.884 1.971 0.487 0.458 0.870 0.522 CB 1.357 24 residues pruned to eliminate duplicates Z: 6 2.646 1.083 0.586 0.477 1.000 0.800 CA 0.705 Z: 8 2.897 1.362 0.490 0.240 0.857 0.286 CB 0.851 Z: 13 7.751 1.785 0.091 0.664 0.917 0.750 CB 1.077 13 residues pruned to eliminate duplicates Z: 7 7.923 1.616 0.656 0.511 0.833 0.500 O 1.435 Z: 13 10.410 1.579 0.458 0.838 1.000 0.500 CB 0.975 9 residues pruned to eliminate duplicates Z: 9 7.282 1.791 0.302 0.508 0.750 0.500 O 1.460 Z: 6 2.256 1.337 0.698 0.256 0.800 0.800 CB 0.734 Using tripeptides from previous cycle as seeds Z: 9 9.242 1.658 0.690 0.498 0.875 0.500 O 1.336 Z: 6 3.415 1.180 0.845 0.395 1.000 0.600 N 0.784 Z: 7 5.502 1.783 0.188 0.505 0.833 0.833 CB 1.266 7 residues pruned to eliminate duplicates Z: 7 3.908 1.651 0.426 0.416 0.833 0.500 N 0.889 7 residues pruned to eliminate duplicates Z: 11 5.460 1.680 0.500 0.306 0.800 0.200 CB 1.062 10 residues pruned to eliminate duplicates Z: 9 8.280 1.732 0.112 0.566 1.000 0.500 CB 1.425 8 residues pruned to eliminate duplicates Z: 8 8.087 1.745 0.180 0.540 1.000 0.429 CB 1.427 8 residues pruned to eliminate duplicates Z: 9 7.626 1.709 0.255 0.556 0.875 0.750 CB 1.359 9 residues pruned to eliminate duplicates Z: 10 3.399 1.655 0.188 0.413 0.667 0.222 CB 0.947 10 residues pruned to eliminate duplicates Z: 11 6.310 1.973 -0.010 0.423 0.900 0.300 CB 1.230 Z: 12 15.511 1.962 0.308 0.787 1.000 0.545 CB 1.416 23 residues pruned to eliminate duplicates Z: 11 15.526 2.024 0.378 0.841 0.900 0.700 CB 1.458 11 residues pruned to eliminate duplicates Z: 7 7.799 1.946 0.457 0.729 0.667 0.500 CB 1.371 7 residues pruned to eliminate duplicates Z: 10 11.895 2.073 0.321 0.794 0.778 0.667 CB 1.439 10 residues pruned to eliminate duplicates Z: 15 9.878 1.911 0.132 0.536 0.857 0.571 CB 1.374 15 residues pruned to eliminate duplicates Z: 10 9.254 2.006 0.334 0.591 0.778 0.667 N 1.358 Z: 10 13.724 2.019 0.435 0.850 1.000 0.778 CB 1.169 20 residues pruned to eliminate duplicates Z: 11 9.086 2.020 -0.008 0.724 1.000 0.900 CB 1.172 11 residues pruned to eliminate duplicates Z: 10 14.518 2.022 0.301 0.752 1.000 0.444 CB 1.469 10 residues pruned to eliminate duplicates Z: 23 13.066 1.842 0.264 0.470 0.955 0.727 CB 1.293 18 residues pruned to eliminate duplicates Z: 9 8.227 1.325 0.748 0.738 1.000 0.500 N 1.014 8 residues pruned to eliminate duplicates Z: 7 8.075 1.494 0.747 0.797 1.000 0.833 N 0.974 8 residues pruned to eliminate duplicates Z: 9 7.930 1.336 0.822 0.672 0.875 0.500 CB 1.123 9 residues pruned to eliminate duplicates Z: 7 6.572 1.695 0.162 0.528 1.000 0.333 CB 1.326 7 residues pruned to eliminate duplicates Z: 8 9.104 2.027 0.313 0.677 0.857 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 11 8.690 1.986 0.335 0.574 0.800 0.500 CB 1.206 11 residues pruned to eliminate duplicates Z: 11 10.671 2.038 0.462 0.526 0.800 0.600 CB 1.380 11 residues pruned to eliminate duplicates Z: 11 11.939 2.046 0.384 0.589 0.900 0.800 CB 1.360 11 residues pruned to eliminate duplicates Z: 13 9.904 1.945 0.344 0.476 0.917 0.667 CB 1.223 13 residues pruned to eliminate duplicates Z: 9 8.935 1.953 0.545 0.526 0.875 0.500 CB 1.167 20 residues pruned to eliminate duplicates Z: 12 9.092 1.920 0.480 0.539 0.818 0.545 CB 1.135 13 residues pruned to eliminate duplicates Z: 6 3.829 1.662 0.802 0.310 0.800 0.800 N 0.882 6 residues pruned to eliminate duplicates Z: 28 13.527 1.968 0.285 0.427 0.889 0.481 CB 1.250 28 residues pruned to eliminate duplicates Z: 28 15.300 1.985 0.489 0.455 0.852 0.444 CB 1.225 50 residues pruned to eliminate duplicates Z: 16 19.848 1.902 0.500 0.713 1.000 0.600 CB 1.480 16 residues pruned to eliminate duplicates Z: 22 20.016 2.063 0.511 0.532 0.952 0.524 CB 1.426 27 residues pruned to eliminate duplicates Z: 9 20.695 2.150 0.538 0.843 1.000 0.625 CB 1.647 9 residues pruned to eliminate duplicates Z: 17 16.129 2.057 0.506 0.529 0.938 0.625 CB 1.349 17 residues pruned to eliminate duplicates Z: 22 13.352 2.054 0.343 0.484 0.810 0.571 CB 1.326 22 residues pruned to eliminate duplicates Z: 26 16.741 2.049 0.317 0.515 0.920 0.480 CB 1.329 22 residues pruned to eliminate duplicates Z: 12 20.851 1.948 0.797 0.764 0.909 0.455 CB 1.563 12 residues pruned to eliminate duplicates Z: 29 18.427 1.968 0.491 0.535 0.893 0.643 CB 1.284 28 residues pruned to eliminate duplicates Z: 14 24.227 1.978 0.541 0.861 1.000 0.692 CB 1.620 14 residues pruned to eliminate duplicates Z: 13 20.713 1.975 0.389 0.890 1.000 0.833 CB 1.568 13 residues pruned to eliminate duplicates Z: 24 10.788 1.738 0.401 0.458 0.870 0.478 CB 1.110 24 residues pruned to eliminate duplicates Z: 23 21.377 1.991 0.537 0.663 0.955 0.727 CB 1.342 23 residues pruned to eliminate duplicates Z: 6 4.776 1.623 0.299 0.464 1.000 1.000 N 1.051 Z: 16 5.027 1.764 0.384 0.215 0.667 0.267 CB 1.116 23 residues pruned to eliminate duplicates 6 1.351 1.604 -0.159 0.100 0.800 0.400 CB 0.933 ? Z: 15 11.553 1.647 0.359 0.739 0.929 0.714 CB 1.199 15 residues pruned to eliminate duplicates Z: 11 13.186 2.037 0.118 0.778 0.900 0.800 CB 1.593 11 residues pruned to eliminate duplicates Z: 10 14.098 1.959 0.245 0.801 1.000 0.667 N 1.480 10 residues pruned to eliminate duplicates Z: 9 14.122 2.027 0.338 0.839 0.875 0.500 CB 1.570 9 residues pruned to eliminate duplicates Z: 8 10.705 2.051 0.416 0.707 0.714 0.571 CB 1.617 8 residues pruned to eliminate duplicates Z: 14 9.424 1.846 0.329 0.626 0.769 0.538 CB 1.230 14 residues pruned to eliminate duplicates Z: 12 9.388 2.006 0.291 0.648 0.818 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 20 11.127 1.937 0.476 0.441 0.895 0.263 CB 1.060 15 residues pruned to eliminate duplicates Z: 12 8.127 1.877 0.279 0.694 0.909 0.636 CB 0.940 12 residues pruned to eliminate duplicates Z: 19 10.734 1.838 0.412 0.539 0.778 0.444 CB 1.206 19 residues pruned to eliminate duplicates Z: 17 9.774 1.911 0.218 0.563 0.875 0.438 CB 1.129 17 residues pruned to eliminate duplicates Z: 14 3.599 1.546 0.476 0.106 0.692 0.385 CB 1.043 7 residues pruned to eliminate duplicates Z: 8 3.555 1.551 0.228 0.360 0.714 0.429 N 1.149 8 residues pruned to eliminate duplicates Z: 9 8.088 1.920 0.160 0.524 1.000 0.625 CB 1.254 10 residues pruned to eliminate duplicates Z: 8 3.599 1.387 0.454 0.498 0.857 0.286 CB 0.788 8 residues pruned to eliminate duplicates Z: 7 4.158 1.944 0.202 0.341 0.667 0.333 CB 1.296 7 residues pruned to eliminate duplicates Z: 10 7.721 1.750 0.135 0.474 1.000 0.222 CB 1.331 10 residues pruned to eliminate duplicates Z: 8 6.042 1.879 0.225 0.365 1.000 0.143 CB 1.147 8 residues pruned to eliminate duplicates Z: 14 7.816 1.625 0.396 0.431 0.846 0.308 CB 1.213 14 residues pruned to eliminate duplicates Z: 11 8.787 1.924 0.523 0.576 0.700 0.500 CB 1.259 11 residues pruned to eliminate duplicates Z: 21 11.930 1.739 0.499 0.565 0.850 0.400 CB 1.130 20 residues pruned to eliminate duplicates Z: 15 14.579 1.879 0.608 0.640 0.786 0.429 CB 1.440 15 residues pruned to eliminate duplicates Z: 16 11.295 1.838 0.493 0.671 0.800 0.467 CB 1.134 16 residues pruned to eliminate duplicates Z: 17 10.614 1.750 0.348 0.485 0.875 0.438 CB 1.305 17 residues pruned to eliminate duplicates Z: 10 10.486 1.903 0.319 0.701 0.889 0.556 CB 1.305 10 residues pruned to eliminate duplicates Z: 12 11.524 1.900 0.336 0.689 0.909 0.636 CB 1.267 12 residues pruned to eliminate duplicates Z: 12 9.703 1.670 0.412 0.673 0.909 0.455 CB 1.163 10 residues pruned to eliminate duplicates Z: 16 14.403 1.833 0.356 0.799 0.867 0.667 CB 1.330 18 residues pruned to eliminate duplicates Z: 17 10.169 1.708 0.409 0.596 0.750 0.438 CB 1.285 17 residues pruned to eliminate duplicates Z: 12 9.558 1.890 0.496 0.467 0.727 0.364 CB 1.449 12 residues pruned to eliminate duplicates Z: 16 7.624 1.815 0.501 0.487 0.600 0.400 CB 1.220 16 residues pruned to eliminate duplicates Z: 18 11.828 1.803 0.398 0.660 0.824 0.471 CB 1.191 18 residues pruned to eliminate duplicates Z: 9 5.204 1.693 0.504 0.366 0.625 0.375 N 1.335 Z: 7 9.611 1.776 0.725 0.650 1.000 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 6 11.359 1.712 0.949 0.829 1.000 0.600 CB 1.145 6 residues pruned to eliminate duplicates Z: 6 10.141 1.779 0.928 0.827 0.800 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 12 9.202 1.715 0.485 0.576 0.818 0.455 CB 1.238 15 residues pruned to eliminate duplicates Z: 7 5.355 1.621 0.349 0.720 0.833 0.667 CB 0.984 6 residues pruned to eliminate duplicates Z: 8 7.012 1.840 0.223 0.586 0.714 0.143 N 1.519 8 residues pruned to eliminate duplicates Z: 8 6.806 1.899 0.344 0.534 0.714 0.286 CB 1.364 8 residues pruned to eliminate duplicates Z: 9 7.440 1.791 0.375 0.692 0.625 0.500 CB 1.435 9 residues pruned to eliminate duplicates Z: 8 2.902 1.844 0.351 0.612 0.286 0.143 O 1.387 Z: 19 10.627 1.819 0.490 0.501 0.722 0.556 CB 1.278 19 residues pruned to eliminate duplicates Z: 11 9.720 1.848 0.439 0.618 0.700 0.500 CB 1.477 13 residues pruned to eliminate duplicates Z: 8 6.160 1.831 0.538 0.400 0.714 0.286 CB 1.286 8 residues pruned to eliminate duplicates Z: 20 9.598 1.832 0.302 0.441 0.789 0.421 CB 1.242 20 residues pruned to eliminate duplicates Z: 13 8.700 1.878 0.166 0.428 0.917 0.500 CB 1.349 13 residues pruned to eliminate duplicates Z: 9 4.284 1.845 0.025 0.239 0.875 0.500 CB 1.238 7 residues pruned to eliminate duplicates Z: 11 11.826 1.874 0.404 0.657 0.900 0.500 CB 1.364 10 residues pruned to eliminate duplicates Z: 11 17.806 1.939 0.592 0.803 1.000 0.600 CB 1.400 13 residues pruned to eliminate duplicates Z: 11 7.789 1.707 0.495 0.470 0.800 0.500 N 1.243 11 residues pruned to eliminate duplicates Z: 12 11.239 1.833 0.498 0.602 0.909 0.364 CB 1.231 25 residues pruned to eliminate duplicates Z: 11 6.981 1.812 0.417 0.535 0.600 0.300 CB 1.385 11 residues pruned to eliminate duplicates Z: 9 10.144 1.942 0.662 0.485 0.875 0.000 CB 1.290 9 residues pruned to eliminate duplicates Z: 15 14.947 1.830 0.688 0.586 1.000 0.286 CB 1.190 14 residues pruned to eliminate duplicates Z: 13 13.790 1.857 0.767 0.764 0.917 0.417 CB 1.047 11 residues pruned to eliminate duplicates Z: 12 18.403 2.007 0.641 0.764 1.000 0.727 CB 1.334 13 residues pruned to eliminate duplicates Z: 11 17.464 2.043 0.672 0.783 1.000 0.700 CB 1.260 11 residues pruned to eliminate duplicates Z: 19 16.025 1.913 0.228 0.760 0.944 0.722 CB 1.351 19 residues pruned to eliminate duplicates Z: 18 14.930 1.937 0.149 0.741 0.941 0.588 CB 1.393 18 residues pruned to eliminate duplicates Z: 14 13.651 1.889 0.517 0.537 0.923 0.615 CB 1.381 14 residues pruned to eliminate duplicates Z: 10 12.391 2.059 0.221 0.608 1.000 0.333 CB 1.484 10 residues pruned to eliminate duplicates Z: 18 14.946 1.808 0.471 0.646 0.882 0.647 CB 1.348 18 residues pruned to eliminate duplicates Z: 14 16.909 1.886 0.478 0.733 0.923 0.538 CB 1.478 14 residues pruned to eliminate duplicates Z: 18 16.275 1.933 0.515 0.755 0.882 0.529 CB 1.217 18 residues pruned to eliminate duplicates Z: 20 16.214 1.899 0.317 0.710 0.947 0.526 CB 1.298 21 residues pruned to eliminate duplicates Z: 20 17.702 1.844 0.454 0.786 0.895 0.632 CB 1.317 20 residues pruned to eliminate duplicates Z: 19 19.792 1.839 0.546 0.813 1.000 0.722 CB 1.250 20 residues pruned to eliminate duplicates Z: 19 17.022 1.877 0.482 0.794 0.889 0.611 CB 1.255 18 residues pruned to eliminate duplicates Z: 19 20.287 1.861 0.546 0.788 1.000 0.611 CB 1.290 18 residues pruned to eliminate duplicates Z: 18 18.175 1.962 0.474 0.785 0.882 0.647 CB 1.344 18 residues pruned to eliminate duplicates Z: 18 17.857 1.931 0.602 0.717 0.882 0.471 CB 1.304 19 residues pruned to eliminate duplicates Z: 20 20.308 1.840 0.584 0.813 0.947 0.737 CB 1.284 20 residues pruned to eliminate duplicates Z: 16 12.413 1.793 0.395 0.663 0.867 0.467 CB 1.272 16 residues pruned to eliminate duplicates Z: 10 11.874 1.907 0.400 0.711 0.889 0.556 CB 1.378 10 residues pruned to eliminate duplicates Z: 15 15.278 1.917 0.488 0.848 0.929 0.786 CB 1.143 15 residues pruned to eliminate duplicates Z: 14 14.480 1.907 0.630 0.850 0.923 0.692 CB 1.037 14 residues pruned to eliminate duplicates Z: 11 11.700 1.892 0.558 0.635 0.800 0.600 CB 1.382 10 residues pruned to eliminate duplicates Z: 15 15.145 1.858 0.710 0.865 1.000 0.929 CB 0.934 15 residues pruned to eliminate duplicates Z: 19 17.405 1.953 0.600 0.651 1.000 0.667 CB 1.141 19 residues pruned to eliminate duplicates Z: 16 16.573 2.076 0.742 0.612 1.000 0.600 CB 1.064 16 residues pruned to eliminate duplicates Z: 19 18.535 1.939 0.800 0.685 0.944 0.556 CB 1.118 19 residues pruned to eliminate duplicates Z: 16 13.047 2.041 0.676 0.575 0.867 0.600 CB 1.058 16 residues pruned to eliminate duplicates Z: 20 13.276 1.929 0.450 0.594 0.947 0.421 CB 1.051 20 residues pruned to eliminate duplicates Z: 29 19.255 2.006 0.424 0.631 0.964 0.571 CB 1.169 29 residues pruned to eliminate duplicates Z: 19 14.654 1.999 0.498 0.632 0.944 0.556 CB 1.080 19 residues pruned to eliminate duplicates Z: 21 15.881 1.937 0.606 0.595 0.950 0.600 CB 1.098 21 residues pruned to eliminate duplicates Z: 28 17.201 2.011 0.412 0.627 0.889 0.519 CB 1.164 28 residues pruned to eliminate duplicates Z: 21 12.576 1.984 0.231 0.547 0.950 0.650 CB 1.157 21 residues pruned to eliminate duplicates Z: 29 18.135 1.986 0.498 0.638 0.929 0.500 CB 1.090 29 residues pruned to eliminate duplicates Z: 9 5.624 1.344 0.078 0.846 1.000 0.750 CB 1.020 9 residues pruned to eliminate duplicates Z: 26 14.819 1.973 0.371 0.577 0.920 0.680 CB 1.106 26 residues pruned to eliminate duplicates Z: 29 21.179 2.022 0.429 0.708 1.000 0.643 CB 1.147 29 residues pruned to eliminate duplicates Z: 27 18.833 2.061 0.544 0.663 0.923 0.692 CB 1.081 27 residues pruned to eliminate duplicates Z: 30 19.230 1.984 0.385 0.683 0.966 0.759 CB 1.137 30 residues pruned to eliminate duplicates Z: 30 22.073 2.005 0.484 0.721 1.000 0.690 CB 1.129 31 residues pruned to eliminate duplicates Z: 6 5.403 1.557 0.518 0.371 1.000 1.000 CB 1.173 6 residues pruned to eliminate duplicates Z: 31 21.883 1.996 0.556 0.684 0.933 0.600 CB 1.165 31 residues pruned to eliminate duplicates Z: 27 18.926 2.033 0.593 0.677 0.962 0.615 CB 1.013 27 residues pruned to eliminate duplicates Z: 29 16.351 2.002 0.424 0.633 0.857 0.500 CB 1.117 29 residues pruned to eliminate duplicates Z: 27 20.998 2.058 0.547 0.662 1.000 0.615 CB 1.113 27 residues pruned to eliminate duplicates Z: 10 8.920 2.075 0.066 0.752 1.000 0.444 CB 1.074 9 residues pruned to eliminate duplicates Z: 11 16.856 2.015 0.556 0.728 0.900 0.500 CB 1.538 9 residues pruned to eliminate duplicates Z: 12 12.104 1.812 0.286 0.707 0.909 0.545 CB 1.427 12 residues pruned to eliminate duplicates Z: 14 11.779 1.892 0.542 0.611 0.769 0.462 N 1.310 14 residues pruned to eliminate duplicates Z: 11 18.857 1.994 0.637 0.769 0.900 0.500 CB 1.598 11 residues pruned to eliminate duplicates Z: 11 16.900 1.990 0.406 0.793 0.900 0.500 N 1.641 11 residues pruned to eliminate duplicates Z: 11 10.576 1.987 0.337 0.672 0.700 0.500 N 1.534 11 residues pruned to eliminate duplicates Z: 10 12.408 2.006 0.612 0.616 1.000 0.444 CB 1.147 10 residues pruned to eliminate duplicates Z: 23 18.312 2.076 0.593 0.443 0.909 0.455 CB 1.377 23 residues pruned to eliminate duplicates Z: 10 12.003 1.910 0.726 0.665 0.778 0.556 CB 1.339 10 residues pruned to eliminate duplicates Z: 11 11.674 2.072 0.522 0.568 0.800 0.500 CB 1.370 11 residues pruned to eliminate duplicates Z: 22 16.365 2.075 0.358 0.504 0.905 0.619 CB 1.395 22 residues pruned to eliminate duplicates Z: 24 17.724 2.084 0.401 0.465 0.913 0.478 CB 1.436 24 residues pruned to eliminate duplicates Z: 6 6.341 2.201 0.819 0.233 0.600 0.200 CB 1.610 6 residues pruned to eliminate duplicates Z: 13 14.741 2.113 0.420 0.514 0.917 0.417 CB 1.526 13 residues pruned to eliminate duplicates Z: 14 13.821 2.133 0.321 0.473 0.846 0.385 CB 1.651 14 residues pruned to eliminate duplicates Z: 13 8.792 2.031 0.266 0.384 0.750 0.250 CB 1.488 13 residues pruned to eliminate duplicates Z: 23 23.178 2.095 0.549 0.517 0.955 0.500 CB 1.569 23 residues pruned to eliminate duplicates Z: 13 16.263 1.933 0.374 0.705 1.000 0.833 O 1.467 13 residues pruned to eliminate duplicates Z: 17 20.055 1.939 0.504 0.616 1.000 0.562 CB 1.540 20 residues pruned to eliminate duplicates Z: 9 16.415 2.033 0.482 0.825 1.000 0.625 O 1.453 9 residues pruned to eliminate duplicates Z: 14 23.924 2.063 0.615 0.660 1.000 0.692 N 1.716 14 residues pruned to eliminate duplicates Z: 14 17.794 1.724 0.533 0.823 1.000 0.846 N 1.411 14 residues pruned to eliminate duplicates Z: 15 22.445 2.034 0.554 0.703 0.929 0.786 CB 1.700 15 residues pruned to eliminate duplicates Z: 15 23.299 2.078 0.596 0.619 1.000 0.643 CB 1.678 14 residues pruned to eliminate duplicates Z: 12 22.570 1.944 0.714 0.813 1.000 0.727 CB 1.555 12 residues pruned to eliminate duplicates Z: 12 16.485 1.925 0.629 0.745 0.818 0.727 N 1.557 12 residues pruned to eliminate duplicates Z: 15 20.833 2.030 0.491 0.708 0.929 0.643 N 1.640 15 residues pruned to eliminate duplicates Z: 16 22.181 2.038 0.638 0.720 0.933 0.667 CB 1.507 16 residues pruned to eliminate duplicates Z: 12 3.927 1.755 0.347 0.266 0.636 0.364 CB 1.028 Z: 9 9.773 1.818 0.832 0.533 0.875 0.500 CB 1.148 19 residues pruned to eliminate duplicates Z: 8 7.132 1.817 0.710 0.549 0.714 0.571 CB 1.158 8 residues pruned to eliminate duplicates Z: 10 8.019 1.763 0.830 0.491 0.778 0.222 CB 1.074 10 residues pruned to eliminate duplicates Z: 13 6.661 1.787 0.406 0.377 0.750 0.250 CB 1.163 13 residues pruned to eliminate duplicates Z: 19 9.084 1.844 0.438 0.370 0.722 0.278 CB 1.285 26 residues pruned to eliminate duplicates Z: 6 11.803 1.934 0.810 0.688 0.800 0.400 O 1.587 6 residues pruned to eliminate duplicates Z: 11 8.748 1.804 0.715 0.417 0.800 0.400 CB 1.218 11 residues pruned to eliminate duplicates Z: 10 6.237 1.581 0.767 0.511 0.778 0.444 CB 0.947 10 residues pruned to eliminate duplicates Z: 9 7.197 1.640 0.511 0.377 0.875 0.375 CB 1.337 9 residues pruned to eliminate duplicates Z: 18 9.423 1.821 0.425 0.352 0.824 0.294 CB 1.256 18 residues pruned to eliminate duplicates Z: 17 9.047 1.797 0.579 0.365 0.750 0.312 CB 1.228 17 residues pruned to eliminate duplicates Z: 7 4.546 1.804 0.203 0.482 0.667 0.000 CB 1.306 7 residues pruned to eliminate duplicates Z: 11 3.122 1.683 -0.014 0.333 0.600 0.200 O 1.190 11 residues pruned to eliminate duplicates Z: 18 7.415 1.778 0.171 0.366 0.824 0.353 N 1.211 18 residues pruned to eliminate duplicates Z: 7 6.183 1.843 0.173 0.547 1.000 0.333 N 1.115 7 residues pruned to eliminate duplicates Z: 31 11.472 1.818 0.369 0.347 0.833 0.367 CB 1.192 29 residues pruned to eliminate duplicates Z: 8 5.553 1.530 0.685 0.447 0.714 0.143 CB 1.203 8 residues pruned to eliminate duplicates Z: 23 13.246 1.932 0.322 0.430 0.864 0.545 CB 1.375 23 residues pruned to eliminate duplicates Z: 18 12.178 1.859 0.383 0.546 0.824 0.471 CB 1.333 18 residues pruned to eliminate duplicates Z: 31 16.268 1.888 0.428 0.573 0.833 0.533 CB 1.232 31 residues pruned to eliminate duplicates Z: 19 14.893 2.028 0.493 0.625 0.833 0.667 CB 1.236 19 residues pruned to eliminate duplicates Z: 33 13.283 1.824 0.431 0.380 0.812 0.406 CB 1.258 36 residues pruned to eliminate duplicates Z: 14 17.743 1.981 0.462 0.772 1.000 0.923 CB 1.336 16 residues pruned to eliminate duplicates Z: 11 13.346 1.885 0.429 0.820 1.000 0.800 CB 1.187 11 residues pruned to eliminate duplicates Z: 17 13.607 1.947 0.621 0.548 0.875 0.500 CB 1.176 17 residues pruned to eliminate duplicates Z: 25 13.874 1.964 0.389 0.544 0.875 0.583 CB 1.136 25 residues pruned to eliminate duplicates Z: 31 16.706 1.932 0.477 0.468 0.867 0.667 CB 1.274 31 residues pruned to eliminate duplicates Z: 27 15.825 1.969 0.569 0.496 0.885 0.462 CB 1.141 26 residues pruned to eliminate duplicates Z: 13 15.953 1.946 0.571 0.811 1.000 0.833 CB 1.149 14 residues pruned to eliminate duplicates Z: 17 14.722 1.663 0.436 0.820 1.000 0.562 CB 1.167 15 residues pruned to eliminate duplicates Z: 14 12.809 1.917 0.414 0.828 1.000 0.846 CB 0.987 14 residues pruned to eliminate duplicates Z: 35 16.573 1.903 0.589 0.451 0.853 0.529 CB 1.158 35 residues pruned to eliminate duplicates Z: 26 16.101 1.969 0.507 0.606 0.800 0.640 CB 1.226 26 residues pruned to eliminate duplicates Z: 8 3.643 1.703 0.311 0.243 0.714 0.571 CB 1.164 Z: 8 5.056 1.478 0.138 0.496 0.857 0.571 CB 1.330 8 residues pruned to eliminate duplicates Z: 16 15.576 1.697 0.490 0.755 1.000 0.600 CB 1.267 17 residues pruned to eliminate duplicates Z: 15 14.527 1.646 0.528 0.752 0.929 0.643 CB 1.327 15 residues pruned to eliminate duplicates Z: 14 7.974 1.630 0.396 0.427 0.769 0.462 N 1.362 14 residues pruned to eliminate duplicates Z: 17 16.508 1.830 0.622 0.583 0.875 0.438 CB 1.466 20 residues pruned to eliminate duplicates Z: 16 14.000 1.758 0.466 0.675 0.867 0.467 CB 1.378 16 residues pruned to eliminate duplicates Z: 13 7.655 1.763 0.545 0.530 0.667 0.417 N 1.181 13 residues pruned to eliminate duplicates Z: 12 7.935 1.836 0.470 0.360 0.727 0.273 N 1.417 12 residues pruned to eliminate duplicates Z: 7 11.456 2.066 0.760 0.602 1.000 0.833 CB 1.167 Z: 10 9.419 1.911 0.579 0.523 0.778 0.556 CB 1.307 17 residues pruned to eliminate duplicates Z: 12 6.987 1.863 0.448 0.338 0.818 0.545 CB 1.139 12 residues pruned to eliminate duplicates Z: 12 9.802 1.994 0.569 0.422 0.727 0.545 CB 1.408 8 residues pruned to eliminate duplicates Z: 10 8.455 1.784 0.502 0.591 0.778 0.444 CB 1.240 10 residues pruned to eliminate duplicates Z: 14 7.305 1.939 0.379 0.406 0.692 0.538 CB 1.208 14 residues pruned to eliminate duplicates Z: 11 8.745 2.066 0.672 0.502 0.700 0.400 CB 1.142 11 residues pruned to eliminate duplicates Z: 16 6.969 1.871 0.635 0.335 0.600 0.267 CB 1.174 16 residues pruned to eliminate duplicates 6 0.890 1.729 0.265 0.194 0.600 0.200 CB 0.437 ? Z: 12 5.807 1.722 0.251 0.451 0.727 0.273 N 1.176 12 residues pruned to eliminate duplicates Z: 10 14.911 2.085 0.213 0.665 1.000 0.667 CB 1.687 10 residues pruned to eliminate duplicates Z: 14 15.232 1.951 0.302 0.651 0.923 0.462 CB 1.566 14 residues pruned to eliminate duplicates Z: 11 15.872 2.062 0.285 0.673 1.000 0.500 CB 1.615 11 residues pruned to eliminate duplicates Z: 16 12.465 1.825 0.301 0.624 0.867 0.400 N 1.391 16 residues pruned to eliminate duplicates Z: 15 14.802 1.911 0.299 0.656 0.929 0.429 CB 1.484 15 residues pruned to eliminate duplicates Z: 16 14.665 1.785 0.471 0.606 1.000 0.467 N 1.304 16 residues pruned to eliminate duplicates Z: 9 13.636 2.110 0.351 0.690 1.000 0.625 CB 1.421 9 residues pruned to eliminate duplicates Z: 12 15.561 1.953 0.364 0.786 0.909 0.818 CB 1.506 12 residues pruned to eliminate duplicates Z: 9 10.159 1.834 0.302 0.792 0.875 0.750 N 1.331 8 residues pruned to eliminate duplicates Z: 10 19.939 2.149 0.461 0.892 1.000 0.889 CB 1.521 Z: 12 11.798 1.948 0.399 0.656 0.909 0.545 CB 1.242 12 residues pruned to eliminate duplicates Z: 11 14.500 2.071 0.736 0.685 0.900 0.900 CB 1.195 11 residues pruned to eliminate duplicates Z: 16 15.641 1.983 0.336 0.685 0.933 0.667 CB 1.378 15 residues pruned to eliminate duplicates Z: 14 17.927 2.021 0.520 0.781 0.923 0.692 CB 1.369 11 residues pruned to eliminate duplicates Z: 19 16.541 1.995 0.612 0.510 0.833 0.611 CB 1.441 14 residues pruned to eliminate duplicates Z: 12 23.645 2.082 0.640 0.885 1.000 0.818 CB 1.508 11 residues pruned to eliminate duplicates Z: 13 20.110 2.046 0.526 0.884 1.000 1.000 CB 1.343 13 residues pruned to eliminate duplicates Z: 20 13.947 2.036 0.401 0.602 0.737 0.368 CB 1.381 20 residues pruned to eliminate duplicates Z: 20 15.205 2.047 0.449 0.565 0.789 0.474 N 1.400 20 residues pruned to eliminate duplicates Z: 15 8.009 1.954 0.487 0.381 0.714 0.500 CB 1.170 31 residues pruned to eliminate duplicates Z: 15 10.744 1.926 0.454 0.757 0.643 0.214 CB 1.269 13 residues pruned to eliminate duplicates Z: 16 16.436 2.036 0.548 0.658 0.933 0.600 CB 1.245 16 residues pruned to eliminate duplicates Z: 18 16.416 1.971 0.364 0.730 0.882 0.529 CB 1.365 17 residues pruned to eliminate duplicates Z: 6 4.234 1.803 0.479 0.151 1.000 0.400 CB 1.090 6 1.376 1.377 0.506 0.260 0.400 0.200 N 0.976 ? Z: 6 8.914 1.732 0.471 0.494 1.000 1.000 CA 1.575 6 residues pruned to eliminate duplicates Z: 39 11.589 1.888 0.140 0.363 0.868 0.526 CB 1.166 39 residues pruned to eliminate duplicates Z: 27 9.053 1.939 0.059 0.358 0.846 0.500 CB 1.191 27 residues pruned to eliminate duplicates Z: 12 5.149 1.891 -0.018 0.344 0.909 0.455 CB 1.090 12 residues pruned to eliminate duplicates Z: 10 2.175 1.632 0.146 0.280 0.778 0.222 CB 0.639 10 residues pruned to eliminate duplicates Z: 8 3.849 1.879 0.009 0.391 0.857 0.571 CB 1.005 8 residues pruned to eliminate duplicates Z: 32 9.956 1.902 0.197 0.367 0.774 0.290 CB 1.171 32 residues pruned to eliminate duplicates Z: 12 4.319 1.886 0.047 0.350 0.818 0.364 CB 0.948 12 residues pruned to eliminate duplicates Z: 19 8.915 1.999 0.154 0.439 0.833 0.611 CB 1.164 19 residues pruned to eliminate duplicates Z: 11 10.236 2.058 0.029 0.567 1.000 0.600 CB 1.433 11 residues pruned to eliminate duplicates Z: 10 6.680 2.108 -0.115 0.406 0.889 0.444 CB 1.482 10 residues pruned to eliminate duplicates Z: 20 8.469 1.924 -0.069 0.423 0.947 0.316 CB 1.241 20 residues pruned to eliminate duplicates Z: 24 10.510 1.943 0.012 0.418 1.000 0.609 CB 1.214 24 residues pruned to eliminate duplicates Z: 27 8.950 1.880 0.094 0.376 0.769 0.423 CB 1.267 27 residues pruned to eliminate duplicates Z: 21 8.527 1.948 -0.059 0.479 0.850 0.500 CB 1.249 21 residues pruned to eliminate duplicates Z: 23 11.114 1.864 0.059 0.437 0.955 0.545 CB 1.343 23 residues pruned to eliminate duplicates Z: 28 9.882 1.953 0.079 0.366 0.852 0.556 CB 1.223 28 residues pruned to eliminate duplicates Z: 22 9.177 1.930 -0.024 0.413 0.952 0.381 CB 1.223 22 residues pruned to eliminate duplicates Z: 20 9.122 1.973 -0.044 0.477 0.842 0.421 CB 1.349 20 residues pruned to eliminate duplicates Z: 24 11.958 1.968 0.091 0.437 0.957 0.435 CB 1.297 24 residues pruned to eliminate duplicates Z: 31 10.405 1.939 0.081 0.374 0.900 0.533 CB 1.152 31 residues pruned to eliminate duplicates Z: 23 10.448 1.985 0.031 0.411 0.955 0.455 CB 1.252 23 residues pruned to eliminate duplicates Z: 32 9.999 1.966 0.070 0.391 0.742 0.484 CB 1.292 32 residues pruned to eliminate duplicates Z: 22 9.666 1.978 -0.083 0.499 0.952 0.524 CB 1.223 22 residues pruned to eliminate duplicates Z: 6 3.117 1.699 0.422 0.281 0.800 0.600 CB 0.923 6 residues pruned to eliminate duplicates Z: 12 10.268 1.883 0.460 0.429 0.909 0.545 CB 1.333 14 residues pruned to eliminate duplicates Z: 7 2.518 1.555 0.206 0.170 0.833 0.333 O 0.983 Z: 8 7.272 1.723 0.869 0.427 0.857 0.429 CB 1.074 8 residues pruned to eliminate duplicates Z: 10 7.796 1.901 0.232 0.449 0.889 0.444 CB 1.316 10 residues pruned to eliminate duplicates Z: 17 11.009 1.848 0.333 0.513 0.938 0.562 CB 1.176 17 residues pruned to eliminate duplicates Z: 8 4.365 1.867 0.080 0.639 1.000 0.571 CB 0.719 8 residues pruned to eliminate duplicates Z: 12 4.999 1.857 0.127 0.387 0.636 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 18 7.680 1.904 0.114 0.407 0.765 0.471 CB 1.266 18 residues pruned to eliminate duplicates Z: 12 10.863 1.957 0.305 0.608 0.909 0.545 CB 1.274 12 residues pruned to eliminate duplicates Z: 7 6.766 1.949 0.297 0.390 1.000 0.333 N 1.227 7 residues pruned to eliminate duplicates Z: 17 8.615 1.915 0.294 0.301 0.812 0.375 CB 1.336 17 residues pruned to eliminate duplicates Z: 8 4.176 1.897 0.165 0.310 0.857 0.286 N 1.029 8 residues pruned to eliminate duplicates Z: 18 8.298 1.886 0.390 0.243 0.824 0.294 CB 1.254 18 residues pruned to eliminate duplicates Z: 37 12.765 1.943 0.120 0.380 0.889 0.500 CB 1.250 37 residues pruned to eliminate duplicates Z: 13 10.251 1.799 0.265 0.738 0.917 0.833 CB 1.146 13 residues pruned to eliminate duplicates Z: 12 16.921 1.797 0.946 0.784 1.000 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 8 9.655 1.878 0.530 0.829 0.714 0.143 CB 1.337 9 residues pruned to eliminate duplicates Z: 12 15.603 1.899 0.618 0.822 0.909 0.636 CB 1.274 13 residues pruned to eliminate duplicates Z: 13 15.919 1.849 0.764 0.822 1.000 0.583 CB 1.065 12 residues pruned to eliminate duplicates Z: 15 14.067 1.739 0.573 0.742 0.857 0.643 CB 1.291 12 residues pruned to eliminate duplicates Z: 11 16.197 1.872 0.792 0.858 1.000 0.800 CB 1.124 11 residues pruned to eliminate duplicates Z: 8 8.321 1.538 0.577 0.606 1.000 0.857 N 1.173 8 residues pruned to eliminate duplicates Z: 11 10.670 1.750 0.534 0.587 0.800 0.500 CB 1.445 11 residues pruned to eliminate duplicates Z: 13 9.730 1.646 0.536 0.461 0.833 0.333 N 1.387 13 residues pruned to eliminate duplicates Z: 10 14.073 1.834 0.734 0.662 1.000 0.667 CB 1.270 12 residues pruned to eliminate duplicates Z: 7 9.040 1.744 0.437 0.609 1.000 0.333 O 1.328 7 residues pruned to eliminate duplicates Z: 8 2.141 1.592 0.087 0.327 0.857 0.571 CB 0.659 8 residues pruned to eliminate duplicates Z: 17 12.370 2.030 0.117 0.551 0.875 0.375 CB 1.483 26 residues pruned to eliminate duplicates Z: 16 12.505 1.981 0.187 0.505 0.933 0.467 CB 1.463 16 residues pruned to eliminate duplicates Z: 17 13.688 2.013 0.237 0.501 0.938 0.312 CB 1.464 17 residues pruned to eliminate duplicates Z: 12 12.948 2.024 0.381 0.556 1.000 0.636 CB 1.323 12 residues pruned to eliminate duplicates Z: 17 13.698 2.027 0.263 0.494 0.875 0.438 CB 1.537 17 residues pruned to eliminate duplicates Z: 15 10.422 1.914 0.411 0.432 0.857 0.500 N 1.291 15 residues pruned to eliminate duplicates Z: 19 13.289 1.913 0.337 0.481 0.889 0.333 CB 1.404 16 residues pruned to eliminate duplicates Z: 16 10.937 1.944 0.282 0.703 0.867 0.667 CB 1.088 Z: 14 23.592 2.174 0.585 0.760 1.000 0.615 CB 1.507 16 residues pruned to eliminate duplicates Z: 13 11.151 1.996 0.243 0.823 0.917 0.750 CB 1.069 13 residues pruned to eliminate duplicates Z: 18 17.307 2.001 0.351 0.714 0.941 0.647 CB 1.359 18 residues pruned to eliminate duplicates Z: 17 16.853 2.042 0.242 0.686 1.000 0.625 CB 1.400 17 residues pruned to eliminate duplicates Z: 19 17.156 2.001 0.341 0.697 0.944 0.667 CB 1.333 19 residues pruned to eliminate duplicates Z: 22 14.757 1.874 0.421 0.558 0.952 0.381 CB 1.200 22 residues pruned to eliminate duplicates Z: 19 16.956 1.999 0.352 0.629 0.944 0.444 CB 1.387 38 residues pruned to eliminate duplicates Z: 16 13.656 1.913 0.418 0.724 0.933 0.533 CB 1.137 16 residues pruned to eliminate duplicates Z: 8 10.523 2.102 0.294 0.517 1.000 0.429 N 1.438 8 residues pruned to eliminate duplicates Z: 11 14.718 1.935 0.429 0.785 1.000 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 10 15.805 2.119 0.591 0.813 0.778 0.556 CB 1.530 10 residues pruned to eliminate duplicates Z: 10 17.167 2.068 0.367 0.774 1.000 0.667 CB 1.588 10 residues pruned to eliminate duplicates Z: 8 16.007 2.096 0.632 0.877 1.000 0.857 CB 1.284 8 residues pruned to eliminate duplicates Z: 10 14.526 1.909 0.606 0.767 0.889 0.778 CB 1.403 10 residues pruned to eliminate duplicates Z: 10 17.688 2.080 0.594 0.765 0.889 0.556 CB 1.581 10 residues pruned to eliminate duplicates Z: 10 15.947 2.094 0.477 0.817 0.889 0.667 CB 1.468 10 residues pruned to eliminate duplicates 479 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 12 D: 6 E: 6 F: 6 G: 9 H: 9 I: 8 J: 11 K: 29 L: 16 M: 12 N: 7 O: 17 P: 13 Q: 19 R: 30 S: 26 T: 38 U: 21 V: 12 W: 72 X: 13 Y: 21 Z: 10 Z: 16 Z: 26 CC for partial structure against native data = 18.73 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.510, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.575, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.628, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.627, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4210 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 900 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 4.718 1.838 0.645 0.674 0.667 0.556 CB 0.665 B: 20 12.241 1.856 0.392 0.458 0.842 0.368 CB 1.347 C: 9 19.112 2.113 0.603 0.778 1.000 0.750 CB 1.562 D: 19 10.165 1.807 0.333 0.401 0.833 0.500 N 1.324 16 residues pruned to eliminate duplicates E: 10 15.319 1.816 0.506 0.802 1.000 0.778 N 1.434 10 residues pruned to eliminate duplicates F: 16 11.643 1.960 0.365 0.448 0.733 0.333 CB 1.617 G: 12 21.262 1.951 1.200 0.915 1.000 0.818 CB 1.056 H: 6 2.901 1.733 0.499 0.598 0.600 0.400 CB 0.758 I: 10 7.217 1.686 0.524 0.666 0.667 0.333 CB 1.204 J: 9 11.860 1.969 0.521 0.837 0.750 0.625 CB 1.396 K: 13 11.107 1.841 0.493 0.756 0.917 0.667 CB 1.013 13 residues pruned to eliminate duplicates L: 9 11.171 1.992 0.458 0.841 0.750 0.750 CB 1.352 M: 12 17.720 1.937 0.654 0.780 0.909 0.636 CB 1.432 9 residues pruned to eliminate duplicates N: 10 8.631 2.056 0.574 0.441 0.778 0.333 CB 1.214 10 residues pruned to eliminate duplicates O: 7 13.604 2.047 0.623 0.856 1.000 1.000 O 1.233 7 residues pruned to eliminate duplicates P: 8 13.584 1.988 0.581 0.753 1.000 0.571 CB 1.303 8 residues pruned to eliminate duplicates Q: 28 8.651 1.817 0.051 0.351 0.852 0.444 CB 1.203 R: 12 14.899 1.858 0.448 0.892 1.000 0.909 CB 1.199 9 residues pruned to eliminate duplicates S: 20 17.714 1.790 0.507 0.812 0.895 0.632 CB 1.283 T: 18 15.097 1.741 0.966 0.813 1.000 0.765 CB 0.814 13 residues pruned to eliminate duplicates U: 32 8.686 1.862 -0.030 0.306 0.839 0.355 CB 1.277 28 residues pruned to eliminate duplicates V: 13 12.110 1.836 0.496 0.767 0.833 0.667 CB 1.205 W: 9 4.186 1.985 0.000 0.192 0.750 0.500 CB 1.436 X: 13 7.371 1.975 0.261 0.336 0.750 0.250 CB 1.363 Y: 8 8.979 2.051 0.339 0.715 0.857 0.714 CB 1.186 Z: 9 7.698 1.758 0.322 0.775 1.000 0.500 CB 0.919 Z: 14 14.797 1.869 0.364 0.833 0.923 0.769 CB 1.308 Z: 9 12.316 1.904 0.419 0.830 0.875 0.750 CB 1.384 Z: 6 9.014 1.986 0.461 0.713 0.800 0.800 O 1.432 6 residues pruned to eliminate duplicates Z: 6 4.734 1.825 0.413 0.568 0.800 0.200 CB 0.960 Z: 7 3.634 1.594 0.223 0.771 0.833 0.500 CB 0.719 Z: 8 14.127 2.079 0.450 0.778 1.000 0.857 CB 1.386 8 residues pruned to eliminate duplicates Z: 6 6.794 1.554 0.564 0.759 1.000 0.800 CB 0.993 6 residues pruned to eliminate duplicates Z: 16 9.684 1.885 0.237 0.511 0.867 0.533 CB 1.225 Z: 17 4.991 1.887 0.204 0.190 0.688 0.438 CB 1.158 Z: 9 11.177 1.682 0.436 0.810 1.000 0.750 CB 1.249 Z: 6 5.254 1.784 0.445 0.350 0.800 0.600 O 1.340 Z: 8 4.468 1.649 0.299 0.212 0.857 0.571 CB 1.291 Z: 19 19.570 1.913 0.489 0.822 0.944 0.722 CB 1.297 19 residues pruned to eliminate duplicates Z: 8 5.225 1.775 0.420 0.411 0.714 0.429 CB 1.205 9 residues pruned to eliminate duplicates Z: 10 11.977 2.088 0.303 0.848 0.889 0.778 CB 1.225 Z: 13 11.026 1.927 0.284 0.766 0.917 0.667 CB 1.108 Z: 7 4.754 1.515 0.454 0.458 0.833 0.500 CB 1.104 Z: 15 7.323 1.801 0.347 0.430 0.857 0.500 CB 1.012 Z: 7 5.915 1.616 0.325 0.513 0.833 0.333 CB 1.336 Z: 17 13.484 1.697 0.464 0.775 0.812 0.500 CB 1.309 Z: 11 11.423 1.829 0.292 0.859 0.900 0.800 CB 1.250 12 residues pruned to eliminate duplicates Z: 13 12.600 1.945 0.473 0.730 0.917 0.417 O 1.126 10 residues pruned to eliminate duplicates Z: 7 6.071 1.837 0.639 0.805 1.000 0.833 CB 0.631 7 residues pruned to eliminate duplicates Z: 9 4.717 1.591 0.446 0.578 0.625 0.500 O 1.076 9 residues pruned to eliminate duplicates Z: 11 13.194 1.721 0.648 0.811 1.000 0.700 CB 1.122 Z: 6 3.498 1.811 0.205 0.517 0.800 0.600 CB 0.881 Z: 6 4.942 1.679 0.286 0.738 1.000 0.800 CB 0.826 5 residues pruned to eliminate duplicates Z: 8 8.416 1.935 0.447 0.604 1.000 0.571 CB 1.029 Z: 6 7.428 1.780 0.323 0.601 0.800 0.600 N 1.602 7 residues pruned to eliminate duplicates Z: 11 14.811 1.761 0.844 0.795 1.000 0.800 CB 1.114 11 residues pruned to eliminate duplicates Z: 7 4.377 1.793 0.230 0.735 0.667 0.500 CB 0.984 Z: 9 3.852 1.681 0.216 0.284 0.875 0.375 O 0.971 Z: 6 4.348 1.493 0.218 0.725 1.000 0.800 CB 0.873 Z: 6 5.852 1.773 0.806 0.625 0.600 0.600 CB 1.211 Z: 19 15.637 1.954 0.414 0.599 1.000 0.833 CB 1.213 25 residues pruned to eliminate duplicates Z: 6 6.584 1.747 -0.005 0.809 1.000 0.800 CB 1.294 6 residues pruned to eliminate duplicates Z: 11 8.725 1.728 0.487 0.707 0.900 0.700 CB 0.989 11 residues pruned to eliminate duplicates Z: 19 15.236 1.852 0.451 0.700 0.833 0.556 CB 1.336 19 residues pruned to eliminate duplicates Z: 18 14.241 1.771 0.418 0.726 0.765 0.529 CB 1.467 18 residues pruned to eliminate duplicates Z: 10 7.479 1.875 0.149 0.707 1.000 0.667 CB 0.960 Z: 7 3.701 1.783 0.155 0.338 0.833 0.167 N 1.051 6 residues pruned to eliminate duplicates Z: 8 6.509 1.881 0.531 0.466 0.714 0.286 N 1.238 6 1.846 1.887 0.384 0.851 0.800 0.800 CB 0.292 ? Z: 7 7.732 1.956 0.273 0.818 0.833 0.833 O 1.154 7 residues pruned to eliminate duplicates Z: 10 4.999 1.807 0.148 0.244 0.778 0.333 N 1.389 6 1.759 1.534 0.264 0.360 0.800 0.600 N 0.590 ? Z: 16 8.098 1.674 0.857 0.844 0.867 0.667 CB 0.578 Z: 8 8.681 1.832 0.482 0.589 1.000 0.429 CB 1.110 Z: 6 5.975 1.868 0.026 0.599 0.800 0.400 CB 1.584 Z: 9 4.437 1.781 0.153 0.468 0.750 0.250 CB 1.052 Z: 8 3.790 1.725 0.345 0.586 0.571 0.286 CB 0.995 Z: 10 10.756 1.689 0.315 0.842 1.000 0.889 O 1.203 10 residues pruned to eliminate duplicates 6 1.449 1.241 0.747 0.335 0.600 0.600 CB 0.597 ? Z: 7 2.623 1.455 0.184 0.288 0.667 0.667 N 1.183 Z: 12 10.736 1.726 0.244 0.767 0.909 0.727 CB 1.308 12 residues pruned to eliminate duplicates Z: 13 7.972 1.590 0.933 0.364 0.833 0.417 N 1.040 Z: 9 2.796 1.673 0.331 0.263 0.500 0.500 CB 1.164 Z: 13 11.743 1.842 0.381 0.767 0.833 0.500 CB 1.262 13 residues pruned to eliminate duplicates Z: 29 11.437 1.818 0.413 0.392 0.786 0.357 CB 1.200 29 residues pruned to eliminate duplicates Z: 11 7.011 1.747 0.407 0.770 0.900 0.900 CB 0.790 Z: 10 10.979 1.755 0.705 0.742 0.778 0.556 CB 1.266 9 residues pruned to eliminate duplicates Z: 11 5.213 1.724 0.213 0.303 0.900 0.700 CB 1.090 8 residues pruned to eliminate duplicates Z: 11 3.876 1.508 0.320 0.201 0.800 0.500 CB 1.097 Z: 11 11.207 2.002 0.456 0.501 0.800 0.500 N 1.519 Z: 7 3.572 1.617 0.552 0.348 0.667 0.500 CB 1.028 Z: 9 4.872 1.686 0.215 0.469 0.875 0.500 CB 0.992 Z: 10 6.497 1.909 0.198 0.320 0.778 0.444 CB 1.485 Z: 12 4.417 1.685 0.318 0.270 0.727 0.455 N 1.071 12 residues pruned to eliminate duplicates Z: 20 14.749 1.859 0.568 0.639 0.895 0.684 CB 1.139 20 residues pruned to eliminate duplicates Z: 7 3.118 1.668 0.186 0.606 0.667 0.500 CB 0.873 Z: 11 15.191 1.989 0.366 0.878 1.000 1.000 CB 1.283 11 residues pruned to eliminate duplicates Z: 11 6.812 1.893 0.128 0.569 1.000 0.700 CB 0.943 11 residues pruned to eliminate duplicates Z: 11 12.868 1.972 0.793 0.547 0.900 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 22 8.408 1.942 -0.078 0.408 0.905 0.429 CB 1.247 22 residues pruned to eliminate duplicates Z: 7 5.337 2.045 0.145 0.371 0.833 0.500 CB 1.282 Z: 7 3.613 1.746 0.207 0.522 0.833 0.667 N 0.822 7 residues pruned to eliminate duplicates Z: 6 2.477 1.532 0.582 0.274 0.600 0.400 CB 0.984 Z: 8 4.790 1.326 0.608 0.760 0.714 0.571 O 0.943 Z: 14 13.266 1.944 0.353 0.590 1.000 0.692 CB 1.284 Z: 10 12.882 1.842 0.438 0.865 0.889 0.667 CB 1.337 11 residues pruned to eliminate duplicates Z: 6 3.494 1.519 0.669 0.203 0.800 0.400 CB 1.095 Z: 8 10.144 1.903 0.713 0.786 0.857 0.571 CB 1.067 Z: 15 11.026 1.674 0.176 0.750 0.929 0.714 CB 1.289 15 residues pruned to eliminate duplicates Z: 8 9.884 2.036 0.362 0.680 0.714 0.429 CB 1.598 8 residues pruned to eliminate duplicates Z: 17 12.880 1.782 0.359 0.684 0.875 0.625 CB 1.283 17 residues pruned to eliminate duplicates Z: 7 12.228 1.773 0.675 0.848 1.000 0.667 CB 1.246 Z: 9 6.860 1.374 0.718 0.732 1.000 0.625 CB 0.834 9 residues pruned to eliminate duplicates Z: 6 6.404 1.723 0.707 0.445 0.800 0.400 N 1.289 Z: 7 4.688 1.576 1.338 0.614 0.667 0.333 CB 0.700 Z: 17 11.914 1.721 0.182 0.780 0.938 0.562 CB 1.220 16 residues pruned to eliminate duplicates Z: 20 6.946 1.892 0.258 0.364 0.632 0.316 N 1.227 37 residues pruned to eliminate duplicates Z: 26 15.417 1.821 0.491 0.518 0.840 0.520 CB 1.328 18 residues pruned to eliminate duplicates Z: 6 4.042 1.311 0.540 0.458 1.000 0.600 N 0.935 Z: 6 5.370 1.498 0.791 0.355 0.800 0.400 CA 1.309 Z: 8 12.927 1.639 0.671 0.872 1.000 0.857 CB 1.300 8 residues pruned to eliminate duplicates Z: 8 5.432 1.447 0.717 0.676 0.714 0.429 N 0.984 8 residues pruned to eliminate duplicates Z: 9 10.600 1.894 0.465 0.789 0.875 0.625 CB 1.198 8 residues pruned to eliminate duplicates Z: 10 6.347 1.812 0.214 0.506 0.778 0.444 CB 1.229 23 residues pruned to eliminate duplicates Z: 8 13.187 2.007 0.612 0.792 0.857 0.143 CB 1.390 8 residues pruned to eliminate duplicates Z: 16 13.073 1.861 0.240 0.690 0.933 0.533 CB 1.317 16 residues pruned to eliminate duplicates Z: 6 4.963 1.445 0.818 0.605 0.800 0.800 N 0.956 Z: 9 7.589 1.905 0.117 0.796 1.000 0.750 CB 0.973 Z: 13 13.621 1.912 0.387 0.800 0.833 0.750 CB 1.368 13 residues pruned to eliminate duplicates Z: 6 2.843 1.458 -0.308 0.725 1.000 0.800 CB 1.029 Z: 13 6.700 1.496 0.339 0.734 0.750 0.333 CB 1.043 Z: 13 6.611 1.749 0.131 0.646 0.917 0.500 CB 0.918 6 residues pruned to eliminate duplicates Z: 7 9.201 1.716 0.291 0.772 1.000 0.500 N 1.333 13 residues pruned to eliminate duplicates Z: 7 6.274 1.674 0.897 0.837 0.667 0.500 CB 0.905 5 residues pruned to eliminate duplicates 6 0.867 1.220 0.099 0.288 0.600 0.200 N 0.612 ? Z: 7 2.307 1.454 0.448 0.286 0.500 0.333 CB 1.138 Z: 11 7.397 1.683 0.556 0.440 0.800 0.500 O 1.189 20 residues pruned to eliminate duplicates Z: 26 8.628 1.946 -0.102 0.391 0.840 0.520 CB 1.320 35 residues pruned to eliminate duplicates Z: 12 11.710 1.801 0.409 0.833 0.909 0.818 CB 1.148 6 1.860 1.734 -0.226 0.328 0.600 0.600 N 1.248 ? Z: 11 7.675 1.908 0.235 0.493 0.800 0.600 CB 1.296 10 residues pruned to eliminate duplicates Z: 10 11.051 1.793 0.230 0.883 1.000 1.000 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 13.291 1.923 0.445 0.857 1.000 0.889 CB 1.175 10 residues pruned to eliminate duplicates Z: 7 2.805 1.516 0.036 0.247 0.833 0.333 CB 1.171 Z: 6 3.274 1.545 0.499 0.459 0.600 0.400 N 1.099 Z: 6 4.038 1.786 0.359 0.446 0.600 0.400 N 1.311 Z: 6 2.620 1.582 0.537 0.512 0.600 0.200 CB 0.794 Z: 6 3.147 1.682 -0.190 0.647 0.800 0.600 N 1.125 6 residues pruned to eliminate duplicates Z: 10 3.227 1.667 0.183 0.215 0.778 0.444 CB 0.981 12 residues pruned to eliminate duplicates Z: 9 6.899 1.825 0.402 0.662 0.750 0.500 CB 1.094 11 residues pruned to eliminate duplicates Z: 8 4.984 1.638 0.296 0.564 0.857 0.714 CB 0.973 Z: 10 9.901 1.715 0.776 0.485 0.778 0.556 CB 1.414 Z: 6 6.442 1.607 0.527 0.534 1.000 0.600 O 1.135 Z: 8 4.335 1.669 0.643 0.368 0.571 0.429 CB 1.204 Z: 18 7.902 1.766 0.178 0.289 0.882 0.412 CB 1.322 11 residues pruned to eliminate duplicates Z: 10 4.127 1.725 0.671 0.587 0.444 0.222 CB 0.988 Z: 9 8.253 1.801 0.032 0.744 1.000 0.750 CB 1.262 9 residues pruned to eliminate duplicates 6 1.641 1.537 0.709 0.263 0.400 0.200 CB 0.915 ? Z: 15 6.752 1.655 0.594 0.391 0.786 0.571 CB 0.977 Z: 15 6.594 1.647 0.584 0.720 0.786 0.357 CB 0.705 15 residues pruned to eliminate duplicates Z: 6 2.733 1.441 -0.009 0.486 1.000 0.400 N 0.868 Z: 15 15.447 1.963 0.543 0.758 1.000 0.786 CB 1.084 23 residues pruned to eliminate duplicates Z: 6 5.846 1.540 0.261 0.594 1.000 0.400 O 1.231 6 residues pruned to eliminate duplicates Z: 11 3.005 1.509 0.001 0.359 0.800 0.400 CB 0.915 4 residues pruned to eliminate duplicates Z: 10 5.814 1.747 0.433 0.185 0.889 0.333 CB 1.271 Z: 16 14.293 1.868 0.521 0.851 0.800 0.467 N 1.201 17 residues pruned to eliminate duplicates Z: 10 6.323 1.550 0.457 0.417 0.778 0.556 CB 1.309 Z: 7 3.066 1.781 -0.071 0.353 0.667 0.500 CB 1.330 7 residues pruned to eliminate duplicates Z: 10 4.126 1.429 0.509 0.485 0.889 0.667 N 0.729 Z: 14 8.760 1.738 0.459 0.814 1.000 0.769 CB 0.729 16 residues pruned to eliminate duplicates Z: 10 2.265 1.745 0.231 0.170 0.556 0.333 CB 0.945 Z: 14 7.394 1.539 0.491 0.745 0.846 0.538 CB 0.849 12 residues pruned to eliminate duplicates 7 1.820 1.445 0.642 0.212 0.500 0.167 CB 0.880 ? Z: 11 6.863 1.756 0.285 0.473 0.900 0.700 CB 1.099 11 residues pruned to eliminate duplicates Z: 13 11.511 1.956 0.270 0.533 0.917 0.667 CB 1.412 13 residues pruned to eliminate duplicates Z: 10 17.281 1.966 0.669 0.756 1.000 0.556 CB 1.397 10 residues pruned to eliminate duplicates Z: 8 3.576 1.196 0.107 0.732 1.000 0.714 O 0.829 Z: 17 3.883 1.739 0.097 0.355 0.688 0.375 CB 0.865 15 residues pruned to eliminate duplicates Z: 9 4.877 1.389 0.419 0.623 1.000 0.500 CB 0.779 Z: 7 3.169 1.544 0.550 0.256 0.833 0.500 N 0.857 6 0.790 1.646 0.510 0.330 0.400 0.400 CB 0.428 ? Z: 6 3.148 1.435 0.483 0.444 0.600 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 16 8.077 1.818 0.402 0.333 0.733 0.400 CB 1.340 23 residues pruned to eliminate duplicates Z: 7 3.778 1.485 0.084 0.391 1.000 0.500 N 1.075 Z: 8 4.558 1.645 0.169 0.449 0.857 0.429 CB 1.101 6 residues pruned to eliminate duplicates Z: 7 4.527 1.889 0.049 0.490 0.833 0.667 CB 1.131 Z: 7 4.812 1.506 0.053 0.520 1.000 0.667 N 1.215 Z: 7 4.385 1.408 0.127 0.488 1.000 0.333 CB 1.142 Z: 8 5.786 1.812 0.011 0.872 1.000 0.714 CB 0.870 Z: 6 3.171 1.244 0.786 0.281 0.800 0.600 CA 1.023 Z: 12 3.783 1.789 0.130 0.350 0.545 0.364 CB 1.217 12 residues pruned to eliminate duplicates Z: 12 9.381 1.905 0.492 0.506 0.818 0.636 CB 1.210 14 residues pruned to eliminate duplicates Z: 7 4.395 1.622 0.286 0.241 1.000 0.500 CB 1.160 Z: 6 2.200 1.273 0.314 0.324 0.800 0.400 CB 0.892 Z: 6 3.410 1.287 0.916 0.778 0.600 0.600 N 0.807 Z: 6 3.354 1.641 0.065 0.550 0.800 0.400 CB 1.021 Z: 7 4.982 1.711 0.837 0.648 0.833 0.667 N 0.676 7 residues pruned to eliminate duplicates Z: 6 9.851 1.687 0.657 0.832 1.000 0.800 CB 1.183 7 residues pruned to eliminate duplicates Z: 8 4.069 1.936 0.319 0.886 1.000 1.000 CB 0.434 8 residues pruned to eliminate duplicates Z: 16 4.157 1.554 0.338 0.178 0.667 0.333 CB 1.141 8 1.293 1.608 0.019 0.370 0.857 0.571 CB 0.400 ? Z: 6 6.449 1.696 0.536 0.722 0.800 0.400 CB 1.132 6 residues pruned to eliminate duplicates 6 1.376 1.573 0.859 0.106 0.600 0.200 CB 0.579 ? 8 1.816 1.422 0.175 0.071 0.714 0.429 N 1.006 ? 7 1.588 1.371 -0.191 0.405 0.667 0.667 CB 0.970 ? Z: 16 7.204 1.741 0.354 0.401 0.733 0.467 CB 1.195 25 residues pruned to eliminate duplicates Z: 10 14.180 1.888 0.639 0.900 1.000 1.000 CB 1.091 10 residues pruned to eliminate duplicates Z: 8 5.297 1.682 0.576 0.268 0.857 0.571 N 1.147 Z: 9 3.390 1.384 0.490 0.354 0.750 0.500 CB 0.907 Z: 7 2.571 1.223 0.482 0.271 0.833 0.500 N 0.901 Z: 11 10.411 1.798 0.319 0.803 0.900 0.700 CB 1.184 11 residues pruned to eliminate duplicates Z: 6 2.741 1.345 0.497 0.629 0.600 0.600 CB 0.899 6 residues pruned to eliminate duplicates 7 1.760 1.239 0.292 0.233 0.833 0.500 O 0.736 ? Z: 7 3.492 1.530 0.192 0.289 0.833 0.333 CB 1.189 Z: 15 13.485 1.760 0.563 0.812 1.000 0.786 CB 0.999 15 residues pruned to eliminate duplicates Z: 7 4.019 1.328 0.556 0.763 0.667 0.500 N 0.943 Z: 7 6.170 1.895 0.196 0.558 0.833 0.333 CB 1.261 7 residues pruned to eliminate duplicates Z: 11 12.156 1.996 0.143 0.903 1.000 1.000 CB 1.201 11 residues pruned to eliminate duplicates Z: 14 11.616 1.729 0.452 0.737 1.000 0.615 CB 1.037 Z: 7 8.879 1.768 0.802 0.402 0.833 0.667 CB 1.513 Z: 7 7.243 1.817 0.460 0.362 0.833 0.500 O 1.553 8 residues pruned to eliminate duplicates Z: 7 4.633 1.324 0.570 0.426 1.000 0.500 N 0.983 Z: 13 5.726 1.625 0.226 0.362 0.833 0.333 CB 1.155 Z: 9 6.007 1.865 0.632 0.902 1.000 0.875 CB 0.498 6 residues pruned to eliminate duplicates Z: 11 4.102 1.672 0.020 0.510 0.700 0.300 CB 1.075 Z: 11 8.964 1.681 0.399 0.592 1.000 0.600 CB 1.104 9 residues pruned to eliminate duplicates Z: 11 10.749 1.775 0.378 0.756 0.800 0.500 N 1.382 11 residues pruned to eliminate duplicates Z: 15 7.660 1.708 0.671 0.416 0.714 0.357 CB 1.097 15 residues pruned to eliminate duplicates Z: 19 9.060 1.848 0.453 0.373 0.722 0.278 CB 1.262 19 residues pruned to eliminate duplicates Z: 6 3.278 1.370 0.481 0.429 0.800 0.600 CB 0.973 Z: 12 15.767 2.019 0.440 0.717 0.909 0.727 CB 1.477 12 residues pruned to eliminate duplicates Z: 18 16.444 1.819 0.391 0.739 0.941 0.824 CB 1.352 18 residues pruned to eliminate duplicates Z: 10 4.880 1.504 0.342 0.619 0.889 0.556 CB 0.810 Z: 7 2.883 1.339 0.062 0.483 0.833 0.500 CB 1.011 Z: 13 4.368 1.826 0.314 0.300 0.667 0.500 CB 0.985 13 residues pruned to eliminate duplicates Z: 6 2.549 1.343 0.758 0.387 0.800 0.400 CB 0.680 Z: 6 3.065 1.623 1.064 0.361 0.600 0.400 CB 0.792 6 1.490 1.418 0.025 0.568 0.600 0.400 CB 0.715 ? Z: 8 4.221 1.567 0.391 0.261 0.857 0.571 N 1.122 8 residues pruned to eliminate duplicates Z: 6 2.501 1.501 0.398 0.300 0.600 0.400 O 1.110 6 1.912 1.553 0.184 0.322 0.600 0.600 CB 0.943 ? Z: 14 6.686 1.630 0.888 0.337 0.769 0.385 CB 0.936 12 residues pruned to eliminate duplicates Z: 7 8.129 1.961 0.440 0.674 1.000 0.833 CB 1.001 6 residues pruned to eliminate duplicates Z: 6 2.662 1.687 -0.006 0.379 0.800 0.400 CB 1.010 Z: 15 5.561 1.683 0.065 0.376 0.857 0.643 CB 1.104 17 residues pruned to eliminate duplicates Z: 7 2.607 1.720 0.283 0.402 0.500 0.500 CB 1.069 6 1.669 1.641 -0.319 0.563 0.800 0.600 CB 0.786 ? Z: 7 5.934 1.482 0.718 0.739 1.000 0.833 CB 0.768 Z: 11 12.832 2.001 0.303 0.629 0.900 0.500 CB 1.531 11 residues pruned to eliminate duplicates Z: 7 2.755 1.690 -0.306 0.718 1.000 0.500 CB 0.788 6 residues pruned to eliminate duplicates Z: 13 4.511 1.712 0.333 0.127 0.667 0.500 O 1.365 Z: 9 10.715 1.892 0.658 0.845 0.875 0.625 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 7.799 2.001 0.355 0.865 1.000 0.875 CB 0.745 8 residues pruned to eliminate duplicates Z: 25 13.716 2.010 0.292 0.478 0.875 0.583 CB 1.260 32 residues pruned to eliminate duplicates Z: 7 3.891 1.680 0.456 0.500 0.833 0.667 N 0.779 7 residues pruned to eliminate duplicates Z: 7 4.497 1.382 0.475 0.574 0.833 0.500 N 1.007 Z: 10 4.758 1.631 0.430 0.516 0.778 0.444 CB 0.861 Z: 6 3.545 1.244 0.602 0.854 0.800 0.800 CB 0.734 Z: 6 2.328 1.494 0.440 0.462 0.800 0.400 CB 0.629 Z: 9 3.125 1.509 0.504 0.157 0.625 0.250 CB 1.185 Z: 7 6.278 1.812 -0.009 0.650 1.000 0.833 CB 1.241 Z: 21 9.727 1.774 0.539 0.336 0.750 0.400 CB 1.270 21 residues pruned to eliminate duplicates Z: 9 5.125 1.625 0.495 0.272 0.750 0.500 O 1.288 Z: 11 5.613 1.641 0.374 0.343 0.800 0.500 N 1.167 11 residues pruned to eliminate duplicates Z: 12 3.684 1.724 -0.095 0.419 0.909 0.636 CB 0.852 12 residues pruned to eliminate duplicates Z: 7 2.329 1.292 0.098 0.381 0.833 0.500 CB 0.913 Z: 6 2.347 1.416 0.594 0.145 0.600 0.400 CB 1.201 Z: 6 4.597 1.751 0.858 0.618 0.600 0.400 CB 0.942 6 residues pruned to eliminate duplicates Z: 6 3.369 1.727 0.445 0.370 0.800 0.600 N 0.867 Z: 6 3.977 1.293 0.407 0.434 1.000 0.400 N 1.046 5 residues pruned to eliminate duplicates 7 1.562 1.577 0.206 0.255 0.500 0.500 CB 0.888 ? Z: 8 3.087 1.876 0.412 0.774 1.000 0.571 CB 0.346 8 residues pruned to eliminate duplicates Z: 7 5.637 1.573 0.573 0.670 0.833 0.500 N 0.955 Z: 8 4.784 1.526 0.233 0.557 0.857 0.286 CB 1.060 8 residues pruned to eliminate duplicates Z: 8 8.947 1.758 0.693 0.674 0.857 0.286 N 1.129 10 residues pruned to eliminate duplicates Z: 6 2.335 1.400 0.269 0.295 0.800 0.400 N 0.924 Z: 6 2.458 1.271 0.323 0.353 0.800 0.600 CB 0.958 Z: 19 11.660 1.960 0.183 0.581 0.889 0.500 CB 1.233 19 residues pruned to eliminate duplicates Z: 7 6.019 1.826 0.060 0.653 0.833 0.667 CB 1.321 Z: 6 2.131 1.447 0.529 0.443 0.600 0.600 CB 0.761 Z: 10 6.109 2.024 0.718 0.486 0.556 0.333 CB 1.069 8 residues pruned to eliminate duplicates Z: 11 5.322 1.506 0.238 0.434 0.900 0.500 N 1.074 Z: 6 11.080 1.592 0.819 0.880 1.000 1.000 CB 1.240 Z: 21 5.788 1.696 0.114 0.283 0.800 0.400 CB 1.094 9 residues pruned to eliminate duplicates Z: 6 4.204 1.440 0.103 0.459 1.000 0.800 CA 1.233 Z: 9 4.332 1.520 0.454 0.481 0.625 0.250 CB 1.130 Z: 13 15.751 1.898 0.314 0.782 0.917 0.750 CB 1.552 14 residues pruned to eliminate duplicates Z: 17 8.269 1.796 0.452 0.322 0.750 0.375 CB 1.287 17 residues pruned to eliminate duplicates Z: 7 6.183 1.984 0.391 0.623 0.667 0.333 N 1.222 6 1.861 1.156 0.266 0.282 0.800 0.800 N 0.909 ? Z: 11 4.382 1.447 0.770 0.235 0.600 0.300 CB 1.226 Z: 14 10.868 1.768 0.663 0.795 0.846 0.769 CB 0.935 36 residues pruned to eliminate duplicates Z: 11 5.183 1.831 0.189 0.538 0.800 0.400 CB 0.907 11 residues pruned to eliminate duplicates Z: 6 2.287 1.531 -0.002 0.300 0.800 0.400 CB 1.046 Z: 8 4.387 1.707 0.529 0.344 0.857 0.714 N 0.878 Z: 6 2.201 1.333 0.843 0.630 1.000 0.600 CB 0.355 Z: 6 3.171 1.287 0.002 0.561 1.000 0.400 CB 1.036 Using tripeptides from previous cycle as seeds Z: 11 9.134 1.983 -0.007 0.888 1.000 0.900 CB 1.057 11 residues pruned to eliminate duplicates Z: 6 2.129 1.500 -0.250 0.522 0.800 0.200 N 1.034 6 residues pruned to eliminate duplicates Z: 15 11.947 1.843 0.164 0.699 0.929 0.714 CB 1.337 15 residues pruned to eliminate duplicates Z: 7 2.655 1.581 0.037 0.513 0.667 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 9 13.086 2.139 0.138 0.907 1.000 1.000 CB 1.351 9 residues pruned to eliminate duplicates Z: 12 11.290 1.882 0.172 0.791 0.909 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 7 9.221 2.031 0.392 0.817 1.000 0.833 CB 1.011 7 residues pruned to eliminate duplicates Z: 9 9.491 2.091 0.208 0.550 0.875 0.625 CB 1.446 9 residues pruned to eliminate duplicates Z: 11 7.315 1.803 0.222 0.513 0.700 0.500 CB 1.481 11 residues pruned to eliminate duplicates Z: 8 9.401 2.063 0.134 0.634 1.000 0.571 CB 1.339 8 residues pruned to eliminate duplicates Z: 6 4.948 1.797 0.429 0.397 0.800 0.400 CB 1.200 Z: 6 4.829 1.478 0.145 0.400 1.000 0.400 C 1.418 Z: 7 8.196 1.884 0.307 0.551 1.000 0.500 CB 1.293 Z: 8 7.627 1.740 0.455 0.573 0.857 0.429 N 1.238 13 residues pruned to eliminate duplicates Z: 8 9.423 1.750 0.354 0.573 1.000 0.429 N 1.400 8 residues pruned to eliminate duplicates Z: 7 7.738 1.869 0.178 0.576 1.000 0.500 CB 1.333 7 residues pruned to eliminate duplicates Z: 7 6.991 1.899 0.002 0.597 1.000 0.333 CB 1.368 7 residues pruned to eliminate duplicates Z: 13 5.531 1.692 0.345 0.309 0.750 0.583 N 1.156 13 residues pruned to eliminate duplicates Z: 8 4.987 1.685 -0.015 0.473 0.857 0.429 CB 1.362 8 residues pruned to eliminate duplicates Z: 8 12.330 1.650 0.742 0.671 1.000 0.571 N 1.385 Z: 9 9.032 1.463 0.637 0.657 0.875 0.500 N 1.317 9 residues pruned to eliminate duplicates Z: 8 6.484 1.431 0.445 0.756 0.857 0.714 N 1.102 8 residues pruned to eliminate duplicates Z: 8 7.242 1.643 0.287 0.718 0.857 0.857 N 1.239 8 residues pruned to eliminate duplicates Z: 6 6.120 1.657 0.278 0.803 0.800 0.800 N 1.240 6 residues pruned to eliminate duplicates Z: 6 7.275 1.625 0.320 0.732 1.000 0.200 N 1.231 6 residues pruned to eliminate duplicates Z: 11 10.870 2.045 0.292 0.519 0.900 0.700 CB 1.419 11 residues pruned to eliminate duplicates Z: 10 9.188 2.020 0.243 0.560 0.889 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 11 8.004 1.954 0.362 0.492 0.800 0.500 CB 1.199 11 residues pruned to eliminate duplicates Z: 11 10.902 2.059 0.441 0.519 0.800 0.500 CB 1.425 11 residues pruned to eliminate duplicates Z: 6 2.309 1.392 0.159 0.304 1.000 0.200 N 0.795 6 residues pruned to eliminate duplicates Z: 13 10.674 1.973 0.314 0.487 0.917 0.500 CB 1.314 11 residues pruned to eliminate duplicates Z: 6 2.157 1.444 0.781 0.134 0.600 0.000 CB 0.986 6 residues pruned to eliminate duplicates Z: 25 13.629 1.968 0.315 0.429 0.917 0.333 CB 1.262 26 residues pruned to eliminate duplicates 6 1.555 1.898 0.196 0.308 0.800 0.400 CB 0.474 ? Z: 12 18.317 2.054 0.647 0.741 1.000 0.636 CB 1.315 12 residues pruned to eliminate duplicates Z: 12 15.571 1.958 0.716 0.598 0.909 0.818 CB 1.399 12 residues pruned to eliminate duplicates Z: 17 9.268 1.895 0.313 0.281 0.812 0.438 CB 1.468 17 residues pruned to eliminate duplicates Z: 27 15.186 2.035 0.354 0.482 0.846 0.462 CB 1.300 27 residues pruned to eliminate duplicates Z: 15 14.805 1.966 0.604 0.615 0.857 0.571 CB 1.313 15 residues pruned to eliminate duplicates Z: 27 13.839 1.994 0.378 0.430 0.846 0.462 CB 1.256 27 residues pruned to eliminate duplicates Z: 27 10.014 1.971 0.251 0.452 0.731 0.423 CB 1.145 27 residues pruned to eliminate duplicates Z: 27 15.946 2.002 0.377 0.457 0.923 0.462 CB 1.284 28 residues pruned to eliminate duplicates Z: 14 15.520 1.933 0.352 0.810 0.923 0.769 CB 1.363 12 residues pruned to eliminate duplicates Z: 14 18.274 1.956 0.369 0.809 1.000 0.769 CB 1.447 14 residues pruned to eliminate duplicates Z: 14 22.548 1.933 0.627 0.883 1.000 0.769 CB 1.437 14 residues pruned to eliminate duplicates Z: 16 18.656 1.846 0.475 0.787 0.933 0.800 CB 1.473 16 residues pruned to eliminate duplicates Z: 15 18.659 1.834 0.488 0.847 0.929 0.714 CB 1.460 15 residues pruned to eliminate duplicates Z: 20 17.751 1.971 0.530 0.715 0.947 0.737 CB 1.174 20 residues pruned to eliminate duplicates Z: 6 4.491 1.633 0.289 0.434 1.000 0.800 N 1.022 6 residues pruned to eliminate duplicates Z: 6 4.185 1.711 0.326 0.318 0.800 0.200 N 1.261 5 residues pruned to eliminate duplicates 6 1.452 1.199 0.260 0.333 0.600 0.200 O 0.860 ? Z: 6 3.903 1.644 0.479 0.401 0.800 0.200 O 0.996 Z: 6 4.240 1.455 1.006 0.286 0.800 0.600 N 1.033 6 residues pruned to eliminate duplicates Z: 8 5.532 1.941 0.415 0.454 0.714 0.429 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 9.657 1.907 0.293 0.527 1.000 0.429 CB 1.442 20 residues pruned to eliminate duplicates Z: 6 9.332 1.713 0.798 0.728 1.000 0.400 CB 1.103 Z: 10 7.136 1.471 0.467 0.744 0.889 0.667 CB 0.996 6 residues pruned to eliminate duplicates Z: 8 7.325 1.728 0.874 0.724 0.714 0.714 CB 0.977 8 residues pruned to eliminate duplicates Z: 6 9.277 1.839 0.752 0.650 0.800 0.600 CB 1.400 6 residues pruned to eliminate duplicates Z: 7 14.055 1.650 1.069 0.840 1.000 0.667 CB 1.254 8 residues pruned to eliminate duplicates Z: 8 6.986 1.802 0.224 0.636 0.714 0.429 O 1.474 8 residues pruned to eliminate duplicates Z: 9 6.821 1.769 0.512 0.794 0.500 0.250 O 1.393 9 residues pruned to eliminate duplicates Z: 14 4.468 1.636 0.393 0.294 0.615 0.154 N 1.113 14 residues pruned to eliminate duplicates Z: 15 8.601 1.753 0.363 0.492 0.786 0.429 CB 1.235 10 residues pruned to eliminate duplicates Z: 11 8.943 1.585 0.424 0.769 0.800 0.600 CB 1.234 10 residues pruned to eliminate duplicates Z: 8 2.998 1.616 0.595 0.298 0.571 0.143 N 0.964 Z: 17 10.128 1.861 0.250 0.580 0.812 0.625 CB 1.241 26 residues pruned to eliminate duplicates 6 1.590 1.742 0.067 0.246 0.800 0.400 CB 0.641 ? Z: 7 6.273 1.690 0.458 0.717 0.667 0.500 N 1.281 7 residues pruned to eliminate duplicates Z: 9 5.390 1.732 0.570 0.478 0.750 0.250 N 0.956 9 residues pruned to eliminate duplicates Z: 11 12.821 1.783 0.557 0.642 0.900 0.300 CB 1.420 33 residues pruned to eliminate duplicates Z: 8 12.564 1.851 0.783 0.611 1.000 0.571 CB 1.295 8 residues pruned to eliminate duplicates Z: 13 11.640 1.831 0.556 0.580 0.917 0.417 CB 1.191 13 residues pruned to eliminate duplicates Z: 8 7.176 1.933 0.542 0.663 0.571 0.429 CB 1.370 8 residues pruned to eliminate duplicates Z: 11 8.117 1.901 0.392 0.653 0.800 0.300 CB 1.052 16 residues pruned to eliminate duplicates Z: 13 15.225 1.936 0.401 0.834 1.000 0.750 CB 1.214 13 residues pruned to eliminate duplicates Z: 13 14.691 1.979 0.296 0.784 1.000 0.667 CB 1.288 13 residues pruned to eliminate duplicates Z: 7 5.182 1.860 0.394 0.587 0.833 0.667 CB 0.900 6 residues pruned to eliminate duplicates Z: 13 9.762 1.832 0.402 0.621 0.917 0.667 CB 1.067 13 residues pruned to eliminate duplicates Z: 16 17.933 1.941 0.359 0.590 1.000 0.667 CB 1.610 16 residues pruned to eliminate duplicates Z: 15 18.069 1.874 0.335 0.702 1.000 0.714 CB 1.605 15 residues pruned to eliminate duplicates Z: 9 6.893 1.950 0.171 0.265 0.875 0.375 CB 1.593 9 residues pruned to eliminate duplicates Z: 15 19.823 1.923 0.651 0.604 1.000 0.500 CB 1.512 15 residues pruned to eliminate duplicates Z: 12 18.398 2.031 0.442 0.630 1.000 0.545 O 1.676 12 residues pruned to eliminate duplicates Z: 15 18.170 1.985 0.456 0.630 0.929 0.643 CB 1.602 15 residues pruned to eliminate duplicates Z: 14 17.882 1.947 0.503 0.693 0.923 0.462 CB 1.538 14 residues pruned to eliminate duplicates Z: 11 17.144 2.176 0.330 0.680 0.900 0.700 CB 1.763 11 residues pruned to eliminate duplicates Z: 16 14.649 1.962 0.357 0.602 0.800 0.667 CB 1.612 16 residues pruned to eliminate duplicates Z: 19 23.594 1.936 0.561 0.787 1.000 0.611 CB 1.430 20 residues pruned to eliminate duplicates Z: 19 22.854 1.911 0.722 0.792 0.944 0.500 CB 1.341 19 residues pruned to eliminate duplicates Z: 20 22.324 1.848 0.763 0.785 0.947 0.421 CB 1.291 19 residues pruned to eliminate duplicates Z: 19 17.926 1.852 0.613 0.801 0.889 0.778 CB 1.223 19 residues pruned to eliminate duplicates Z: 10 16.204 1.817 0.882 0.796 1.000 0.556 CB 1.218 11 residues pruned to eliminate duplicates Z: 21 16.054 1.741 0.781 0.793 0.850 0.550 CB 1.054 21 residues pruned to eliminate duplicates Z: 15 14.678 1.920 0.665 0.578 0.786 0.357 N 1.449 15 residues pruned to eliminate duplicates Z: 10 7.610 1.655 0.734 0.660 0.778 0.444 CB 0.980 10 residues pruned to eliminate duplicates Z: 19 16.853 1.870 0.821 0.644 0.833 0.611 N 1.224 17 residues pruned to eliminate duplicates Z: 15 11.508 1.697 0.577 0.603 0.857 0.500 CB 1.215 13 residues pruned to eliminate duplicates Z: 13 18.520 1.957 0.520 0.868 1.000 0.583 CB 1.313 13 residues pruned to eliminate duplicates Z: 20 13.956 1.993 0.437 0.571 0.842 0.368 CB 1.239 20 residues pruned to eliminate duplicates Z: 11 14.853 1.965 0.807 0.680 0.900 0.600 CB 1.246 11 residues pruned to eliminate duplicates Z: 12 12.622 1.923 0.984 0.593 0.818 0.455 CB 1.116 12 residues pruned to eliminate duplicates Z: 15 12.867 1.970 0.671 0.572 0.929 0.500 CB 1.049 15 residues pruned to eliminate duplicates Z: 12 17.110 2.074 0.892 0.720 0.909 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 13 17.565 1.996 0.812 0.747 1.000 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 18 16.461 1.918 0.830 0.617 0.941 0.529 CB 1.082 18 residues pruned to eliminate duplicates Z: 22 13.610 1.963 0.232 0.528 0.952 0.571 CB 1.254 22 residues pruned to eliminate duplicates Z: 13 16.640 2.012 1.006 0.742 0.917 0.583 CB 1.046 13 residues pruned to eliminate duplicates Z: 27 15.823 1.941 0.327 0.563 0.923 0.538 CB 1.228 26 residues pruned to eliminate duplicates Z: 30 19.142 1.946 0.427 0.675 0.931 0.586 CB 1.171 30 residues pruned to eliminate duplicates Z: 30 20.621 1.995 0.452 0.662 0.931 0.621 CB 1.222 30 residues pruned to eliminate duplicates Z: 26 18.679 2.013 0.603 0.660 0.920 0.600 CB 1.084 26 residues pruned to eliminate duplicates Z: 23 10.336 1.901 0.311 0.437 0.773 0.636 CB 1.221 23 residues pruned to eliminate duplicates Z: 22 13.320 1.966 0.613 0.454 0.857 0.571 CB 1.122 22 residues pruned to eliminate duplicates Z: 24 13.320 1.971 0.531 0.526 0.826 0.565 CB 1.087 24 residues pruned to eliminate duplicates Z: 20 15.812 1.998 0.388 0.579 1.000 0.632 CB 1.212 20 residues pruned to eliminate duplicates Z: 12 14.169 2.088 0.223 0.798 1.000 0.909 CB 1.289 12 residues pruned to eliminate duplicates Z: 13 14.782 2.062 0.293 0.759 1.000 0.917 CB 1.272 13 residues pruned to eliminate duplicates Z: 24 12.102 1.897 0.476 0.446 0.913 0.435 CB 1.044 24 residues pruned to eliminate duplicates Z: 28 13.884 1.926 0.324 0.560 0.889 0.593 CB 1.112 28 residues pruned to eliminate duplicates Z: 21 15.290 1.985 0.458 0.510 0.950 0.650 CB 1.231 21 residues pruned to eliminate duplicates Z: 27 19.127 1.971 0.563 0.661 0.885 0.654 CB 1.185 27 residues pruned to eliminate duplicates Z: 14 10.908 1.751 0.407 0.574 1.000 0.692 CB 1.144 13 residues pruned to eliminate duplicates Z: 11 12.831 1.926 0.396 0.696 0.800 0.500 O 1.577 11 residues pruned to eliminate duplicates Z: 14 12.741 1.984 0.589 0.599 0.769 0.538 CB 1.327 14 residues pruned to eliminate duplicates Z: 26 15.163 2.003 0.438 0.526 0.800 0.440 CB 1.283 26 residues pruned to eliminate duplicates Z: 13 9.454 1.954 0.093 0.659 0.833 0.500 CB 1.324 Z: 12 15.079 1.945 0.567 0.793 0.909 0.545 CB 1.269 25 residues pruned to eliminate duplicates Z: 24 14.880 2.041 0.367 0.480 0.826 0.435 CB 1.373 24 residues pruned to eliminate duplicates Z: 10 8.878 1.888 0.440 0.565 0.889 0.556 CB 1.150 10 residues pruned to eliminate duplicates Z: 18 11.914 2.080 0.599 0.536 0.706 0.529 CB 1.188 18 residues pruned to eliminate duplicates Z: 22 14.749 2.042 0.472 0.438 0.905 0.429 CB 1.263 22 residues pruned to eliminate duplicates Z: 14 7.510 1.936 0.208 0.387 0.846 0.385 CB 1.186 14 residues pruned to eliminate duplicates Z: 24 19.865 2.048 0.444 0.577 0.870 0.391 CB 1.495 25 residues pruned to eliminate duplicates Z: 6 2.724 1.801 0.509 0.375 0.400 0.400 N 1.280 6 residues pruned to eliminate duplicates Z: 24 14.241 2.049 0.374 0.492 0.826 0.652 CB 1.287 24 residues pruned to eliminate duplicates Z: 25 11.948 1.897 0.394 0.428 0.792 0.375 CB 1.255 25 residues pruned to eliminate duplicates Z: 13 14.168 2.089 0.630 0.582 0.833 0.500 CB 1.332 13 residues pruned to eliminate duplicates Z: 15 11.650 2.051 0.489 0.435 0.714 0.429 CB 1.527 15 residues pruned to eliminate duplicates Z: 26 12.198 1.965 0.292 0.444 0.760 0.440 CB 1.339 26 residues pruned to eliminate duplicates Z: 23 13.675 1.998 0.535 0.522 0.773 0.545 CB 1.204 23 residues pruned to eliminate duplicates Z: 13 11.750 2.103 0.458 0.440 0.750 0.500 CB 1.569 13 residues pruned to eliminate duplicates Z: 25 13.029 2.036 0.469 0.330 0.792 0.375 CB 1.352 25 residues pruned to eliminate duplicates Z: 17 11.009 1.902 0.348 0.368 0.875 0.312 CB 1.413 17 residues pruned to eliminate duplicates Z: 14 15.538 2.085 0.378 0.512 0.923 0.462 CB 1.605 14 residues pruned to eliminate duplicates Z: 6 7.384 1.682 0.531 0.456 1.000 0.200 N 1.342 6 residues pruned to eliminate duplicates Z: 13 8.898 2.039 0.367 0.392 0.750 0.417 CB 1.378 13 residues pruned to eliminate duplicates Z: 8 9.191 1.699 0.829 0.563 0.857 0.571 CB 1.227 11 residues pruned to eliminate duplicates Z: 10 7.705 1.624 0.581 0.498 0.778 0.444 CB 1.288 10 residues pruned to eliminate duplicates Z: 7 5.457 1.758 0.507 0.400 0.667 0.000 N 1.401 7 residues pruned to eliminate duplicates Z: 10 7.075 1.723 0.562 0.384 0.778 0.444 N 1.274 10 residues pruned to eliminate duplicates Z: 11 6.419 1.693 0.396 0.387 0.800 0.300 O 1.210 10 residues pruned to eliminate duplicates Z: 6 7.206 1.744 0.739 0.635 0.800 0.200 O 1.170 6 residues pruned to eliminate duplicates Z: 6 5.102 1.787 0.372 0.579 0.800 0.600 CB 1.078 6 residues pruned to eliminate duplicates 6 0.639 1.485 0.505 0.186 0.600 0.600 CB 0.311 ? Z: 11 3.648 1.703 0.325 0.338 0.600 0.200 CB 1.017 Z: 9 5.893 1.351 0.312 0.576 1.000 0.250 CB 1.092 9 residues pruned to eliminate duplicates Z: 8 2.373 1.419 0.341 0.441 0.571 0.286 O 0.877 Z: 7 2.677 1.513 0.478 0.351 0.500 0.000 O 1.150 8 residues pruned to eliminate duplicates Z: 7 6.687 1.783 0.545 0.440 0.833 0.333 CB 1.266 5 residues pruned to eliminate duplicates Z: 15 17.090 1.878 0.412 0.788 0.929 0.857 CB 1.441 14 residues pruned to eliminate duplicates Z: 9 8.036 1.755 0.391 0.583 0.875 0.875 CB 1.228 9 residues pruned to eliminate duplicates Z: 20 12.345 1.901 0.527 0.408 0.789 0.474 N 1.361 26 residues pruned to eliminate duplicates Z: 13 10.561 1.847 0.391 0.801 0.917 0.833 CB 0.995 13 residues pruned to eliminate duplicates Z: 20 10.547 1.919 0.284 0.541 0.789 0.579 CB 1.195 20 residues pruned to eliminate duplicates Z: 27 13.686 1.822 0.518 0.441 0.769 0.346 CB 1.340 27 residues pruned to eliminate duplicates Z: 25 13.712 1.957 0.227 0.543 0.875 0.458 CB 1.278 25 residues pruned to eliminate duplicates Z: 24 18.924 1.991 0.413 0.621 0.913 0.565 CB 1.370 29 residues pruned to eliminate duplicates Z: 15 14.425 1.771 0.540 0.846 1.000 0.857 CB 1.050 14 residues pruned to eliminate duplicates Z: 15 15.204 1.809 0.512 0.818 1.000 0.786 CB 1.127 14 residues pruned to eliminate duplicates Z: 14 12.148 1.864 0.538 0.791 1.000 0.615 CB 0.910 14 residues pruned to eliminate duplicates Z: 7 2.886 1.706 0.362 0.387 0.667 0.333 CB 0.857 7 residues pruned to eliminate duplicates Z: 19 15.188 1.876 0.539 0.667 0.944 0.556 CB 1.125 19 residues pruned to eliminate duplicates Z: 20 15.356 1.878 0.551 0.652 0.895 0.526 CB 1.173 20 residues pruned to eliminate duplicates Z: 6 2.284 1.510 0.282 0.285 0.800 0.400 CB 0.840 Z: 6 3.468 1.514 0.424 0.351 0.800 0.400 O 1.057 6 residues pruned to eliminate duplicates Z: 15 12.930 1.658 0.563 0.677 0.857 0.571 N 1.321 14 residues pruned to eliminate duplicates Z: 9 5.110 1.407 0.536 0.581 0.625 0.250 O 1.237 9 residues pruned to eliminate duplicates Z: 10 4.835 1.527 0.469 0.298 0.778 0.222 N 1.157 6 residues pruned to eliminate duplicates Z: 11 11.246 1.643 0.402 0.796 1.000 0.800 O 1.191 11 residues pruned to eliminate duplicates Z: 12 13.132 1.863 0.576 0.572 1.000 0.545 CB 1.259 12 residues pruned to eliminate duplicates Z: 13 13.536 1.768 0.702 0.703 0.833 0.500 O 1.295 11 residues pruned to eliminate duplicates Z: 11 12.334 1.656 0.617 0.775 0.900 0.600 CB 1.269 11 residues pruned to eliminate duplicates Z: 15 12.481 1.832 0.500 0.454 0.929 0.643 CB 1.371 15 residues pruned to eliminate duplicates Z: 12 9.842 1.814 1.031 0.340 0.727 0.364 N 1.319 12 residues pruned to eliminate duplicates Z: 9 14.035 1.873 1.038 0.632 0.875 0.750 CB 1.312 11 residues pruned to eliminate duplicates Z: 8 17.348 1.936 0.828 0.851 1.000 1.000 N 1.371 8 residues pruned to eliminate duplicates Z: 14 9.758 1.746 1.016 0.392 0.692 0.615 N 1.244 14 residues pruned to eliminate duplicates Z: 15 9.080 1.824 0.480 0.389 0.857 0.357 CB 1.180 15 residues pruned to eliminate duplicates Z: 10 3.261 1.658 0.691 0.152 0.667 0.222 N 0.892 Z: 6 3.111 1.605 0.073 0.319 1.000 0.600 CB 0.987 4 residues pruned to eliminate duplicates Z: 11 7.664 1.479 0.385 0.787 1.000 0.800 N 0.919 16 residues pruned to eliminate duplicates Z: 11 21.229 2.023 0.748 0.788 1.000 0.700 CB 1.474 11 residues pruned to eliminate duplicates Z: 12 18.887 1.845 0.560 0.805 1.000 0.727 CB 1.517 12 residues pruned to eliminate duplicates Z: 13 14.492 1.927 0.812 0.663 0.833 0.583 CB 1.236 13 residues pruned to eliminate duplicates Z: 18 12.202 1.729 0.536 0.566 0.882 0.529 CB 1.185 18 residues pruned to eliminate duplicates Z: 10 9.195 2.013 0.487 0.551 0.889 0.667 CB 1.097 10 residues pruned to eliminate duplicates Z: 9 10.504 2.072 0.442 0.641 0.875 0.750 CB 1.245 8 residues pruned to eliminate duplicates Z: 8 14.275 2.202 0.348 0.737 1.000 0.857 CB 1.469 9 residues pruned to eliminate duplicates Z: 12 15.584 1.997 0.385 0.751 0.909 0.545 CB 1.494 12 residues pruned to eliminate duplicates Z: 9 15.065 1.989 0.422 0.757 1.000 0.875 N 1.498 8 residues pruned to eliminate duplicates Z: 7 9.652 2.162 0.169 0.821 1.000 0.833 CB 1.180 7 residues pruned to eliminate duplicates Z: 9 10.128 1.970 0.390 0.598 0.875 0.500 CB 1.361 9 residues pruned to eliminate duplicates Z: 15 14.840 2.016 0.468 0.711 0.857 0.714 CB 1.291 15 residues pruned to eliminate duplicates Z: 13 18.084 2.035 0.514 0.794 0.917 0.667 CB 1.428 13 residues pruned to eliminate duplicates Z: 17 13.434 1.948 0.555 0.611 0.812 0.438 N 1.228 17 residues pruned to eliminate duplicates Z: 14 16.833 1.945 0.591 0.670 0.923 0.385 N 1.397 18 residues pruned to eliminate duplicates Z: 15 15.925 2.012 0.523 0.835 0.857 0.429 CB 1.214 15 residues pruned to eliminate duplicates Z: 16 6.617 1.787 0.458 0.318 0.667 0.267 CB 1.203 16 residues pruned to eliminate duplicates Z: 16 11.774 1.884 0.568 0.651 0.800 0.333 CB 1.117 16 residues pruned to eliminate duplicates Z: 7 3.511 2.126 0.022 0.257 0.667 0.333 CB 1.308 9 1.805 1.478 0.439 0.381 0.500 0.250 CB 0.681 ? Z: 15 14.106 1.984 0.527 0.727 0.857 0.429 N 1.182 17 residues pruned to eliminate duplicates Z: 7 4.279 1.854 0.209 0.506 0.667 0.667 N 1.163 8 residues pruned to eliminate duplicates Z: 20 14.182 1.981 0.590 0.663 0.789 0.632 CB 1.125 17 residues pruned to eliminate duplicates Z: 6 4.640 1.678 0.140 0.407 0.800 0.600 O 1.494 6 residues pruned to eliminate duplicates Z: 11 5.979 1.772 0.187 0.409 0.900 0.700 CB 1.098 11 residues pruned to eliminate duplicates Z: 12 6.732 1.820 0.278 0.354 0.818 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 27 10.130 1.952 0.022 0.357 0.846 0.462 CB 1.373 32 residues pruned to eliminate duplicates Z: 7 6.019 1.913 0.161 0.539 0.833 0.333 CB 1.278 7 residues pruned to eliminate duplicates Z: 21 8.375 1.970 -0.108 0.389 0.900 0.300 CB 1.333 21 residues pruned to eliminate duplicates Z: 28 9.688 1.956 0.082 0.350 0.889 0.407 CB 1.166 28 residues pruned to eliminate duplicates Z: 21 9.318 1.933 0.021 0.375 0.900 0.350 CB 1.341 21 residues pruned to eliminate duplicates Z: 32 8.317 1.818 0.083 0.279 0.839 0.419 CB 1.162 32 residues pruned to eliminate duplicates Z: 21 8.981 2.000 -0.104 0.371 0.950 0.300 CB 1.354 21 residues pruned to eliminate duplicates Z: 29 9.843 1.916 -0.035 0.390 0.893 0.571 CB 1.266 29 residues pruned to eliminate duplicates Z: 25 10.152 1.920 -0.002 0.395 0.917 0.417 CB 1.319 25 residues pruned to eliminate duplicates Z: 25 8.062 1.899 -0.147 0.411 0.958 0.458 CB 1.163 25 residues pruned to eliminate duplicates Z: 31 8.733 1.878 0.064 0.326 0.800 0.433 CB 1.208 44 residues pruned to eliminate duplicates Z: 6 2.776 1.590 0.024 0.310 0.800 0.600 CB 1.177 6 residues pruned to eliminate duplicates Z: 13 10.050 1.919 0.334 0.473 0.750 0.500 CB 1.553 14 residues pruned to eliminate duplicates Z: 10 6.361 1.745 0.447 0.575 0.889 0.667 CB 0.879 10 residues pruned to eliminate duplicates Z: 13 6.187 1.800 0.441 0.345 0.750 0.500 CB 1.087 13 residues pruned to eliminate duplicates Z: 10 7.100 1.932 0.301 0.333 0.778 0.667 N 1.453 10 residues pruned to eliminate duplicates Z: 37 10.079 1.878 0.102 0.354 0.750 0.417 CB 1.267 37 residues pruned to eliminate duplicates Z: 9 4.334 1.813 0.444 0.472 0.750 0.375 CB 0.803 9 residues pruned to eliminate duplicates Z: 18 9.039 1.858 0.175 0.451 0.882 0.412 CB 1.197 18 residues pruned to eliminate duplicates Z: 11 8.852 1.905 0.253 0.647 0.800 0.500 CB 1.279 19 residues pruned to eliminate duplicates Z: 9 5.625 1.813 0.452 0.608 1.000 0.500 CB 0.682 9 residues pruned to eliminate duplicates Z: 12 6.700 1.826 0.190 0.522 0.818 0.364 CB 1.112 12 residues pruned to eliminate duplicates Z: 6 5.406 1.652 0.573 0.444 1.000 0.200 CB 0.985 6 residues pruned to eliminate duplicates Z: 16 5.562 1.794 0.004 0.453 0.800 0.267 N 1.046 28 residues pruned to eliminate duplicates 6 1.782 1.544 -0.009 0.289 0.800 0.600 N 0.826 ? Z: 7 9.519 1.916 0.323 0.692 0.833 0.333 CB 1.544 5 residues pruned to eliminate duplicates Z: 13 11.699 1.800 0.502 0.720 0.917 0.500 CB 1.118 13 residues pruned to eliminate duplicates Z: 9 7.696 1.820 0.248 0.654 0.750 0.625 CB 1.385 9 residues pruned to eliminate duplicates Z: 7 5.859 1.916 0.363 0.806 0.667 0.333 CB 1.052 7 residues pruned to eliminate duplicates Z: 12 15.577 1.759 0.682 0.820 1.000 0.727 CB 1.203 12 residues pruned to eliminate duplicates Z: 10 13.168 1.767 0.683 0.769 0.889 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 12 13.642 1.796 0.597 0.723 0.909 0.455 CB 1.290 12 residues pruned to eliminate duplicates Z: 9 8.909 1.724 0.562 0.785 0.875 0.500 CB 1.040 9 residues pruned to eliminate duplicates Z: 10 13.107 1.763 0.517 0.599 1.000 0.444 CB 1.487 10 residues pruned to eliminate duplicates Z: 11 12.166 1.753 0.777 0.758 0.900 0.600 CB 1.091 11 residues pruned to eliminate duplicates Z: 10 9.913 1.719 0.873 0.707 0.778 0.556 CB 1.093 10 residues pruned to eliminate duplicates Z: 20 10.264 1.947 0.339 0.374 0.737 0.368 CB 1.403 22 residues pruned to eliminate duplicates Z: 17 16.503 1.966 0.475 0.734 0.938 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 12 11.317 1.869 0.485 0.537 0.818 0.636 O 1.450 12 residues pruned to eliminate duplicates Z: 14 9.122 2.000 0.493 0.423 0.692 0.308 CB 1.326 14 residues pruned to eliminate duplicates Z: 21 10.846 1.844 0.362 0.429 0.850 0.500 CB 1.222 19 residues pruned to eliminate duplicates Z: 15 13.538 1.946 0.455 0.722 0.857 0.571 CB 1.220 15 residues pruned to eliminate duplicates Z: 18 12.651 1.955 0.374 0.400 0.882 0.412 CB 1.438 18 residues pruned to eliminate duplicates Z: 11 17.733 2.125 0.710 0.512 1.000 0.500 CB 1.525 11 residues pruned to eliminate duplicates Z: 16 15.002 2.038 0.526 0.434 0.933 0.533 CB 1.429 16 residues pruned to eliminate duplicates Z: 17 15.208 1.979 0.478 0.503 0.938 0.625 CB 1.382 17 residues pruned to eliminate duplicates Z: 31 12.447 1.748 0.666 0.459 0.833 0.400 CB 0.976 31 residues pruned to eliminate duplicates Z: 14 16.051 2.062 0.750 0.753 0.923 0.538 CB 1.067 14 residues pruned to eliminate duplicates Z: 18 12.156 1.938 0.592 0.630 0.882 0.529 CB 0.958 18 residues pruned to eliminate duplicates Z: 20 13.947 1.986 0.502 0.569 0.895 0.526 CB 1.122 21 residues pruned to eliminate duplicates Z: 15 18.461 1.985 0.520 0.772 0.929 0.571 CB 1.385 15 residues pruned to eliminate duplicates Z: 9 15.910 2.115 0.261 0.795 1.000 0.625 N 1.630 9 residues pruned to eliminate duplicates Z: 9 14.434 2.074 0.454 0.785 0.875 0.625 CB 1.504 9 residues pruned to eliminate duplicates Z: 10 8.572 1.925 0.521 0.605 0.667 0.444 CB 1.325 10 residues pruned to eliminate duplicates Z: 10 13.791 2.000 0.573 0.855 0.778 0.333 CB 1.386 10 residues pruned to eliminate duplicates Z: 9 17.708 2.115 0.616 0.881 0.875 0.750 CB 1.515 10 residues pruned to eliminate duplicates Z: 10 18.264 2.017 0.415 0.868 1.000 0.667 CB 1.560 9 residues pruned to eliminate duplicates Z: 9 19.078 2.112 0.674 0.834 0.875 0.750 CB 1.635 9 residues pruned to eliminate duplicates Z: 11 14.395 1.994 0.472 0.662 0.900 0.500 CB 1.484 11 residues pruned to eliminate duplicates Z: 18 12.939 1.721 0.701 0.689 0.765 0.471 CB 1.180 18 residues pruned to eliminate duplicates Z: 17 11.968 1.803 0.474 0.748 0.750 0.625 CB 1.204 17 residues pruned to eliminate duplicates Z: 9 5.710 1.602 0.390 0.538 0.750 0.375 N 1.165 9 residues pruned to eliminate duplicates Z: 18 9.744 1.859 0.287 0.614 0.824 0.294 CB 1.076 31 residues pruned to eliminate duplicates Z: 8 4.854 1.847 -0.041 0.493 0.857 0.571 CB 1.217 8 residues pruned to eliminate duplicates Z: 14 11.898 1.853 0.456 0.633 0.846 0.385 CB 1.277 14 residues pruned to eliminate duplicates Z: 16 11.952 1.797 0.503 0.549 0.800 0.467 CB 1.361 16 residues pruned to eliminate duplicates Z: 14 14.200 1.865 0.582 0.550 0.923 0.615 CB 1.378 14 residues pruned to eliminate duplicates Z: 14 10.556 1.823 0.520 0.494 0.846 0.462 CB 1.256 14 residues pruned to eliminate duplicates Z: 14 8.185 1.876 0.306 0.511 0.692 0.231 CB 1.323 14 residues pruned to eliminate duplicates Z: 7 7.732 1.961 0.342 0.532 0.833 0.333 CB 1.396 Z: 11 9.918 1.724 0.587 0.558 0.900 0.400 CB 1.204 18 residues pruned to eliminate duplicates Z: 11 9.220 1.892 0.233 0.506 0.800 0.500 CB 1.553 Z: 16 15.413 1.927 0.489 0.688 0.867 0.400 CB 1.347 27 residues pruned to eliminate duplicates Z: 22 12.239 1.921 0.259 0.495 0.762 0.429 CB 1.455 17 residues pruned to eliminate duplicates Z: 14 13.458 1.728 0.520 0.742 0.923 0.462 CB 1.240 15 residues pruned to eliminate duplicates Z: 10 13.612 1.737 0.608 0.913 1.000 0.778 N 1.149 10 residues pruned to eliminate duplicates Z: 11 15.155 2.000 0.305 0.845 0.900 0.800 CB 1.516 10 residues pruned to eliminate duplicates Z: 14 12.366 1.912 0.225 0.672 1.000 0.538 CB 1.250 14 residues pruned to eliminate duplicates Z: 10 14.965 2.013 0.205 0.840 1.000 0.556 CB 1.535 10 residues pruned to eliminate duplicates Z: 10 10.029 1.937 0.400 0.635 0.778 0.444 O 1.396 10 residues pruned to eliminate duplicates Z: 15 9.707 1.923 0.234 0.615 0.714 0.571 CB 1.372 15 residues pruned to eliminate duplicates Z: 15 9.398 1.810 0.345 0.697 0.786 0.714 CB 1.097 15 residues pruned to eliminate duplicates Z: 21 11.344 1.933 0.316 0.485 0.850 0.600 CB 1.190 21 residues pruned to eliminate duplicates Z: 16 9.980 1.805 0.348 0.471 0.800 0.467 CB 1.363 16 residues pruned to eliminate duplicates Z: 18 13.919 1.963 0.409 0.500 0.882 0.529 CB 1.384 27 residues pruned to eliminate duplicates Z: 8 5.129 1.428 0.301 0.545 1.000 0.571 N 0.998 8 residues pruned to eliminate duplicates Z: 17 7.410 1.835 0.437 0.369 0.625 0.312 CB 1.293 17 residues pruned to eliminate duplicates Z: 20 8.965 1.769 0.332 0.443 0.789 0.474 CB 1.172 20 residues pruned to eliminate duplicates Z: 12 6.429 1.863 0.250 0.359 0.727 0.273 N 1.333 12 residues pruned to eliminate duplicates Z: 7 2.044 1.501 0.072 0.355 0.833 0.500 N 0.728 6 residues pruned to eliminate duplicates 501 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 8 D: 10 E: 7 F: 6 G: 6 H: 6 I: 8 J: 8 K: 13 L: 30 M: 8 N: 6 O: 10 P: 9 Q: 17 R: 14 S: 19 T: 33 U: 11 V: 26 W: 18 X: 16 Y: 21 Z: 51 Z: 13 Z: 23 Z: 10 Z: 41 Z: 21 Z: 9 CC for partial structure against native data = 18.79 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.518, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.630, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.629, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4297 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 909 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.100 1.892 0.478 0.798 1.000 0.700 CB 1.315 B: 12 14.007 2.007 0.278 0.884 0.909 0.818 O 1.308 C: 12 12.150 1.881 0.290 0.636 1.000 0.636 CB 1.330 D: 8 16.456 1.989 0.591 0.829 1.000 0.857 CB 1.479 E: 9 8.403 1.760 0.082 0.832 1.000 0.625 CB 1.172 9 residues pruned to eliminate duplicates F: 6 7.526 1.725 0.082 0.783 1.000 0.600 CB 1.405 G: 12 14.741 2.022 0.697 0.807 0.818 0.545 CB 1.211 11 residues pruned to eliminate duplicates H: 8 11.041 1.779 0.535 0.841 0.857 0.571 N 1.330 I: 14 18.944 1.918 0.646 0.855 0.923 0.615 CB 1.330 13 residues pruned to eliminate duplicates J: 6 10.213 2.153 0.290 0.807 0.800 0.800 CB 1.573 6 residues pruned to eliminate duplicates K: 16 7.060 1.765 0.635 0.372 0.733 0.333 CB 0.989 L: 14 7.815 2.006 0.491 0.369 0.769 0.308 CB 1.083 M: 15 10.671 1.808 0.193 0.782 0.929 0.643 CB 1.111 N: 8 2.852 1.732 0.216 0.305 0.714 0.429 CB 0.890 O: 7 2.983 1.456 0.695 0.295 0.667 0.500 CB 0.931 P: 25 7.611 1.813 0.008 0.388 0.792 0.417 CB 1.210 Q: 31 10.260 1.852 0.008 0.394 0.833 0.467 CB 1.346 25 residues pruned to eliminate duplicates R: 11 6.648 1.815 0.263 0.669 0.900 0.600 CB 0.872 S: 14 4.154 1.603 0.029 0.250 0.769 0.385 CB 1.210 T: 7 11.180 1.716 0.376 0.845 1.000 0.667 N 1.437 7 residues pruned to eliminate duplicates U: 7 4.689 1.792 0.290 0.582 0.667 0.500 O 1.148 7 residues pruned to eliminate duplicates V: 9 16.754 2.108 0.680 0.827 0.875 0.625 CB 1.440 W: 9 9.956 1.736 0.662 0.873 1.000 0.750 CB 0.889 X: 21 5.546 1.671 0.288 0.243 0.750 0.250 CB 1.034 18 residues pruned to eliminate duplicates Y: 13 8.382 1.833 0.239 0.486 0.833 0.417 CB 1.297 Z: 11 4.977 1.739 0.387 0.535 0.800 0.500 CB 0.788 Z: 10 7.357 1.891 0.158 0.530 0.889 0.556 CB 1.224 9 residues pruned to eliminate duplicates Z: 10 18.685 2.136 0.282 0.888 1.000 0.667 CB 1.639 9 residues pruned to eliminate duplicates Z: 6 4.822 1.911 0.148 0.865 1.000 0.800 CB 0.720 6 residues pruned to eliminate duplicates Z: 9 14.593 1.962 0.847 0.740 0.875 0.375 CB 1.312 9 residues pruned to eliminate duplicates Z: 6 14.053 1.946 1.398 0.836 1.000 0.600 CB 1.008 Z: 10 11.361 2.155 0.267 0.808 0.778 0.667 CB 1.363 10 residues pruned to eliminate duplicates Z: 12 10.223 1.885 0.078 0.833 0.909 0.636 CB 1.251 Z: 9 5.999 1.881 0.129 0.714 0.875 0.625 CB 0.940 Z: 19 19.785 1.883 0.587 0.805 0.889 0.778 CB 1.345 Z: 6 6.673 2.044 0.371 0.808 1.000 0.600 CB 0.814 4 residues pruned to eliminate duplicates Z: 11 5.684 1.593 0.371 0.476 0.900 0.400 N 0.937 Z: 7 2.922 1.887 -0.305 0.707 0.667 0.333 CB 1.130 Z: 13 16.234 1.875 0.693 0.789 0.833 0.833 CB 1.373 14 residues pruned to eliminate duplicates Z: 8 10.653 2.055 0.484 0.830 0.857 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 8 10.042 1.784 0.627 0.774 0.857 0.714 CB 1.197 Z: 9 2.106 1.637 0.689 0.224 0.500 0.250 CB 0.744 Z: 11 9.335 1.798 0.367 0.829 0.900 0.700 CB 1.004 Z: 18 20.323 1.870 0.687 0.847 0.941 0.765 CB 1.232 18 residues pruned to eliminate duplicates Z: 8 7.035 1.680 0.291 0.680 0.857 0.571 CB 1.212 Z: 7 2.817 1.802 0.459 0.400 0.667 0.667 CB 0.729 Z: 14 10.703 1.833 0.504 0.867 1.000 0.615 CB 0.788 Z: 6 5.267 1.633 0.719 0.798 1.000 0.800 CB 0.647 Z: 19 6.013 1.802 0.324 0.218 0.667 0.167 CB 1.241 Z: 13 14.310 1.716 0.681 0.753 0.917 0.667 CB 1.247 13 residues pruned to eliminate duplicates Z: 7 12.469 1.849 0.511 0.850 1.000 0.833 N 1.350 8 residues pruned to eliminate duplicates Z: 10 5.549 1.734 0.265 0.449 0.778 0.333 CB 1.143 Z: 6 2.926 1.964 0.123 0.296 0.800 0.600 CB 0.931 6 residues pruned to eliminate duplicates Z: 7 8.839 1.897 0.354 0.642 1.000 0.500 CB 1.230 Z: 6 5.997 1.943 0.951 0.771 1.000 0.800 CB 0.556 Z: 10 3.532 1.785 0.231 0.273 0.667 0.333 CB 1.040 10 residues pruned to eliminate duplicates Z: 19 18.860 1.872 0.391 0.842 0.944 0.833 CB 1.347 19 residues pruned to eliminate duplicates Z: 11 9.756 1.672 0.214 0.751 0.900 0.600 N 1.350 8 residues pruned to eliminate duplicates Z: 7 5.800 1.955 0.695 0.696 0.667 0.667 CB 0.896 Z: 14 12.624 1.876 0.227 0.804 0.923 0.692 CB 1.263 12 residues pruned to eliminate duplicates 6 1.361 1.347 0.565 0.320 0.600 0.600 N 0.587 ? Z: 8 2.688 1.524 0.746 0.259 0.714 0.429 CB 0.704 Z: 11 16.445 1.935 0.518 0.888 1.000 0.800 CB 1.275 Z: 26 14.577 1.891 0.361 0.516 0.840 0.640 CB 1.327 22 residues pruned to eliminate duplicates Z: 6 12.029 2.212 0.443 0.803 0.800 0.800 CB 1.617 6 residues pruned to eliminate duplicates Z: 6 2.584 1.632 0.105 0.414 1.000 0.600 CB 0.701 Z: 12 4.317 1.803 0.167 0.406 0.636 0.273 CB 1.074 Z: 7 7.825 1.992 0.616 0.660 0.667 0.333 CB 1.283 7 residues pruned to eliminate duplicates Z: 12 5.183 1.699 0.441 0.298 0.636 0.364 CB 1.257 5 residues pruned to eliminate duplicates Z: 7 4.486 1.701 0.232 0.582 0.833 0.667 CB 0.969 Z: 6 4.507 1.655 0.340 0.462 0.800 0.400 CB 1.181 Z: 7 13.422 1.765 0.650 0.827 1.000 0.667 CB 1.418 6 residues pruned to eliminate duplicates Z: 13 4.596 2.029 -0.041 0.328 0.750 0.417 CB 1.098 13 residues pruned to eliminate duplicates Z: 8 4.755 1.925 0.105 0.382 0.714 0.429 N 1.342 6 residues pruned to eliminate duplicates Z: 8 10.777 2.175 0.234 0.674 0.857 0.571 CB 1.508 7 residues pruned to eliminate duplicates Z: 12 9.714 1.619 0.227 0.694 0.909 0.545 CB 1.358 11 residues pruned to eliminate duplicates Z: 15 17.478 1.745 0.507 0.779 1.000 0.571 N 1.389 11 residues pruned to eliminate duplicates Z: 7 4.490 1.731 0.411 0.393 0.833 0.833 CB 1.008 6 residues pruned to eliminate duplicates Z: 14 16.661 1.852 0.586 0.833 0.923 0.769 CB 1.278 13 residues pruned to eliminate duplicates Z: 6 6.849 1.868 0.212 0.578 1.000 0.800 CB 1.255 Z: 9 12.030 1.991 0.573 0.781 0.750 0.625 CB 1.415 Z: 14 7.128 1.701 0.403 0.352 0.769 0.462 CB 1.264 14 residues pruned to eliminate duplicates Z: 16 14.928 1.704 0.471 0.798 0.933 0.533 CB 1.269 15 residues pruned to eliminate duplicates Z: 7 4.414 2.006 0.659 0.806 0.833 0.833 CB 0.498 Z: 6 9.192 1.565 0.888 0.481 1.000 0.800 N 1.418 Z: 8 2.603 1.266 0.145 0.674 0.857 0.571 CB 0.675 Z: 6 3.176 1.852 0.167 0.791 0.400 0.400 CB 1.273 Z: 7 9.296 1.968 0.002 0.845 1.000 0.500 CB 1.431 7 residues pruned to eliminate duplicates Z: 7 4.566 1.588 0.328 0.284 1.000 0.667 N 1.127 Z: 9 20.456 2.163 0.602 0.889 1.000 1.000 CB 1.502 16 residues pruned to eliminate duplicates Z: 6 4.474 1.707 0.007 0.419 1.000 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 7 3.673 1.679 -0.165 0.592 0.833 0.500 CB 1.175 Z: 20 9.355 1.919 0.021 0.438 0.895 0.474 CB 1.305 23 residues pruned to eliminate duplicates Z: 10 6.144 1.958 0.368 0.571 0.667 0.667 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 3.148 1.784 0.375 0.338 0.625 0.375 N 0.866 Z: 10 9.890 1.729 0.366 0.730 0.889 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 10 10.302 1.768 0.324 0.812 1.000 0.778 CB 1.118 11 residues pruned to eliminate duplicates Z: 9 2.623 1.308 0.820 0.250 0.625 0.500 CB 0.832 Z: 15 9.892 2.052 0.552 0.704 0.857 0.786 CB 0.804 15 residues pruned to eliminate duplicates Z: 6 13.795 2.003 0.837 0.845 1.000 0.800 CB 1.246 6 residues pruned to eliminate duplicates Z: 13 11.595 1.840 0.552 0.779 0.917 0.833 CB 1.000 13 residues pruned to eliminate duplicates Z: 13 9.684 1.680 0.585 0.764 0.833 0.583 CB 0.996 7 residues pruned to eliminate duplicates Z: 11 13.082 1.908 0.592 0.725 1.000 0.900 CB 1.112 12 residues pruned to eliminate duplicates Z: 8 5.998 1.834 0.340 0.410 0.857 0.429 CB 1.183 Z: 10 4.294 1.708 0.510 0.288 0.556 0.556 CB 1.267 Z: 9 4.041 1.559 0.251 0.472 0.750 0.500 CB 1.005 6 residues pruned to eliminate duplicates Z: 6 8.150 1.811 1.105 0.853 0.800 0.600 N 0.883 Z: 9 2.853 1.462 0.282 0.301 0.750 0.375 CB 0.896 Z: 9 2.317 1.423 0.354 0.231 0.625 0.375 CB 0.931 Z: 14 15.316 1.954 0.490 0.916 1.000 0.923 CB 1.030 15 residues pruned to eliminate duplicates Z: 8 4.776 1.287 0.243 0.831 0.857 0.857 CB 0.989 Z: 10 9.759 2.002 0.403 0.548 1.000 0.889 CB 1.105 10 residues pruned to eliminate duplicates Z: 8 9.386 1.630 0.618 0.559 1.000 0.571 N 1.270 Z: 7 5.324 1.642 0.251 0.471 1.000 0.500 C 1.089 9 1.894 1.596 -0.103 0.439 0.750 0.500 CB 0.665 ? Z: 6 2.846 1.388 0.390 0.601 0.800 0.600 N 0.749 Z: 11 14.429 2.003 0.688 0.861 0.900 0.700 CB 1.101 11 residues pruned to eliminate duplicates Z: 9 4.922 1.702 0.050 0.489 0.750 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 8 14.897 1.895 1.152 0.836 1.000 0.571 CB 1.033 Z: 7 7.687 1.904 0.004 0.748 1.000 0.667 CB 1.315 5 residues pruned to eliminate duplicates Z: 13 5.092 1.793 0.201 0.315 0.667 0.583 CB 1.257 13 residues pruned to eliminate duplicates Z: 7 5.868 1.706 0.726 0.310 0.667 0.333 N 1.507 Z: 14 13.891 1.685 0.481 0.785 1.000 0.692 CB 1.202 14 residues pruned to eliminate duplicates Z: 8 2.427 1.329 0.547 0.289 0.571 0.571 N 0.989 Z: 6 5.072 1.602 0.233 0.414 1.000 0.600 CB 1.256 Z: 10 3.867 1.547 -0.039 0.324 0.889 0.556 CB 1.185 9 residues pruned to eliminate duplicates Z: 12 12.383 1.829 0.558 0.806 1.000 0.818 CB 1.004 24 residues pruned to eliminate duplicates Z: 10 6.465 1.766 0.853 0.355 0.778 0.333 CB 0.991 Z: 14 4.553 1.808 0.244 0.385 0.769 0.538 CB 0.825 Z: 11 5.602 1.801 0.108 0.565 0.900 0.500 CB 0.927 Z: 9 4.870 1.691 0.235 0.325 0.750 0.625 O 1.332 9 residues pruned to eliminate duplicates Z: 11 5.084 1.927 0.297 0.383 0.700 0.600 CB 1.042 11 residues pruned to eliminate duplicates Z: 8 5.639 1.475 0.652 0.400 0.857 0.429 N 1.134 Z: 9 4.806 1.819 0.040 0.342 0.750 0.375 CB 1.423 9 residues pruned to eliminate duplicates Z: 7 5.085 1.548 0.198 0.554 0.833 0.500 CB 1.275 Z: 7 5.711 1.544 0.208 0.429 1.000 0.333 CB 1.346 Z: 9 3.782 1.700 0.448 0.271 0.500 0.250 CB 1.408 9 residues pruned to eliminate duplicates Z: 15 9.126 2.051 0.328 0.624 0.714 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 14 7.395 1.774 0.660 0.475 0.769 0.308 CB 0.929 14 residues pruned to eliminate duplicates Z: 6 2.978 1.390 0.087 0.804 1.000 0.600 O 0.676 5 residues pruned to eliminate duplicates Z: 7 7.288 1.916 0.308 0.577 0.833 0.500 CB 1.322 9 residues pruned to eliminate duplicates Z: 16 5.098 1.718 0.349 0.305 0.600 0.400 CB 1.176 Z: 11 4.093 1.486 0.343 0.159 0.900 0.500 N 1.094 8 1.940 1.212 0.591 0.435 0.571 0.429 N 0.712 ? Z: 13 13.206 1.953 0.307 0.838 0.917 0.917 CB 1.218 8 residues pruned to eliminate duplicates Z: 7 10.747 1.881 0.278 0.819 1.000 1.000 CB 1.384 8 residues pruned to eliminate duplicates Z: 14 10.253 1.885 0.222 0.497 0.923 0.462 CB 1.342 25 residues pruned to eliminate duplicates Z: 6 11.355 1.860 1.171 0.826 0.800 0.600 CB 1.186 6 residues pruned to eliminate duplicates Z: 13 9.353 1.828 0.200 0.793 0.750 0.583 CB 1.269 13 residues pruned to eliminate duplicates Z: 7 5.142 1.548 0.149 0.501 1.000 0.333 CB 1.179 Z: 12 13.104 1.891 0.316 0.800 0.909 0.727 CB 1.344 12 residues pruned to eliminate duplicates Z: 11 4.663 1.645 0.435 0.365 0.800 0.400 N 0.903 Z: 12 9.760 1.560 0.413 0.751 0.909 0.818 CB 1.174 Z: 6 2.197 1.877 -0.129 0.181 0.800 0.200 CB 1.104 Z: 11 4.014 1.659 0.346 0.556 0.600 0.600 N 0.898 11 residues pruned to eliminate duplicates Z: 6 2.018 1.264 0.325 0.510 0.600 0.400 O 0.889 6 1.739 1.092 0.291 0.547 0.800 0.200 CB 0.659 ? Z: 8 6.694 1.923 0.479 0.452 0.857 0.429 CB 1.090 Z: 13 7.700 1.724 0.410 0.756 0.917 0.667 CB 0.795 13 residues pruned to eliminate duplicates Z: 10 8.722 1.781 0.364 0.713 0.778 0.444 N 1.269 10 residues pruned to eliminate duplicates Z: 10 5.388 1.617 0.239 0.687 0.778 0.444 CB 0.971 10 residues pruned to eliminate duplicates Z: 11 4.935 1.859 0.398 0.486 0.500 0.300 CB 1.218 7 1.934 1.320 0.249 0.284 0.667 0.333 N 0.916 ? Z: 10 3.749 1.861 0.399 0.280 0.667 0.333 CB 0.924 8 residues pruned to eliminate duplicates Z: 7 2.355 1.423 0.704 0.312 0.500 0.500 N 0.977 Z: 6 5.348 1.726 0.306 0.622 0.800 0.600 CB 1.182 6 residues pruned to eliminate duplicates Z: 6 7.039 1.775 1.186 0.277 0.800 0.600 N 1.305 Z: 10 6.005 1.789 0.361 0.662 0.667 0.333 CB 1.061 10 residues pruned to eliminate duplicates 10 1.522 1.488 -0.138 0.478 0.889 0.667 CB 0.455 ? Z: 6 5.185 1.781 0.250 0.180 1.000 0.200 CB 1.532 Z: 13 7.431 1.793 0.569 0.587 0.750 0.333 CB 0.935 13 residues pruned to eliminate duplicates Z: 6 3.688 1.410 0.462 0.526 0.800 0.600 N 0.975 Z: 9 9.543 1.754 0.172 0.770 1.000 0.500 O 1.293 9 residues pruned to eliminate duplicates Z: 10 8.906 1.711 0.895 0.561 0.778 0.333 CB 1.110 6 1.999 1.398 0.886 0.226 0.600 0.200 C 0.778 ? Z: 10 2.945 1.694 0.016 0.452 0.556 0.333 CB 1.079 6 residues pruned to eliminate duplicates Z: 6 6.744 2.002 0.044 0.845 1.000 1.000 CB 1.073 Z: 7 4.597 1.391 0.628 0.409 0.833 0.500 CB 1.095 Z: 6 8.733 1.654 0.559 0.844 1.000 0.800 N 1.127 6 residues pruned to eliminate duplicates Z: 14 7.208 1.829 0.449 0.427 0.692 0.462 CB 1.175 14 residues pruned to eliminate duplicates Z: 6 6.672 1.434 0.683 0.788 1.000 0.800 CB 0.960 Z: 11 12.406 1.840 0.433 0.781 0.900 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 9 3.558 1.728 0.625 0.455 0.500 0.375 CB 0.938 Z: 25 11.530 1.849 0.336 0.483 0.833 0.500 CB 1.162 27 residues pruned to eliminate duplicates Z: 11 4.813 1.584 0.381 0.507 0.600 0.400 O 1.152 Z: 6 4.485 1.598 0.486 0.400 0.800 0.800 C 1.172 Z: 8 7.256 1.937 0.378 0.555 0.714 0.429 N 1.364 8 residues pruned to eliminate duplicates Z: 8 4.172 1.513 0.480 0.293 0.714 0.429 CB 1.244 Z: 6 5.398 1.453 0.759 0.421 1.000 0.600 N 1.025 Z: 6 2.794 1.527 0.246 0.745 1.000 0.600 CB 0.528 Z: 6 8.545 1.732 0.312 0.862 1.000 0.600 CB 1.235 Z: 11 5.256 1.764 0.212 0.395 0.800 0.500 CB 1.086 12 residues pruned to eliminate duplicates Z: 15 12.815 1.791 0.387 0.736 0.857 0.571 CB 1.301 15 residues pruned to eliminate duplicates Z: 9 5.045 1.754 0.050 0.713 0.875 0.750 CB 0.913 8 residues pruned to eliminate duplicates 6 1.505 1.599 0.719 0.436 0.400 0.400 CB 0.654 ? Z: 6 6.063 1.585 0.693 0.882 1.000 1.000 CB 0.731 Z: 8 6.707 1.878 0.595 0.786 1.000 0.714 CB 0.658 Z: 6 2.955 1.097 0.812 0.623 1.000 0.400 O 0.592 Z: 9 5.028 1.740 0.336 0.344 0.875 0.875 CB 1.035 9 residues pruned to eliminate duplicates Z: 10 3.773 1.529 0.571 0.201 0.667 0.556 N 1.121 7 1.917 1.540 0.360 0.098 0.500 0.167 CB 1.249 ? Z: 7 4.104 1.953 0.601 0.836 1.000 0.833 CB 0.401 7 residues pruned to eliminate duplicates Z: 12 5.973 1.488 0.365 0.337 0.818 0.455 CB 1.295 Z: 9 7.988 1.666 0.600 0.876 0.750 0.625 CB 1.027 10 residues pruned to eliminate duplicates Z: 6 7.138 1.785 0.160 0.699 1.000 0.600 CB 1.286 Z: 20 7.786 1.878 0.005 0.388 0.895 0.579 CB 1.192 20 residues pruned to eliminate duplicates Z: 12 6.631 1.779 0.562 0.476 0.818 0.273 CB 0.901 11 residues pruned to eliminate duplicates 6 1.638 1.470 0.467 0.243 0.600 0.200 CB 0.762 ? Z: 11 2.639 1.578 0.105 0.238 0.600 0.300 CB 1.081 Z: 18 5.561 1.524 0.514 0.363 0.706 0.118 CB 0.960 Z: 6 4.429 1.542 0.310 0.242 1.000 0.600 C 1.322 Z: 13 10.412 1.687 0.400 0.863 1.000 0.667 CB 0.933 Z: 7 2.881 1.824 0.451 0.453 0.667 0.333 CB 0.700 Z: 10 4.857 1.687 0.661 0.270 0.667 0.333 O 1.126 9 residues pruned to eliminate duplicates Z: 9 2.649 1.483 -0.012 0.494 0.750 0.375 CB 0.857 Z: 6 4.507 1.528 0.701 0.535 0.800 0.400 CB 0.937 Z: 10 6.393 1.714 0.182 0.506 0.889 0.556 CB 1.176 11 residues pruned to eliminate duplicates Z: 7 6.998 1.664 0.617 0.623 0.833 0.500 N 1.135 Z: 7 2.314 1.595 0.265 0.083 0.833 0.333 CB 0.964 Z: 11 2.826 1.615 0.321 0.409 0.600 0.300 N 0.768 Z: 9 3.855 1.538 0.460 0.377 0.625 0.500 CB 1.107 Z: 10 3.603 1.838 0.016 0.318 0.667 0.333 CB 1.179 10 residues pruned to eliminate duplicates Z: 6 3.498 1.419 0.197 0.724 0.800 0.800 N 0.940 Z: 6 3.560 1.229 0.408 0.642 0.800 0.600 CB 1.007 Z: 15 5.466 1.700 0.493 0.266 0.643 0.357 CB 1.168 15 residues pruned to eliminate duplicates Z: 6 4.731 1.771 0.226 0.525 0.800 0.400 N 1.188 6 residues pruned to eliminate duplicates Z: 6 2.695 1.575 0.209 0.468 0.800 0.600 CB 0.818 Z: 8 3.743 1.443 0.299 0.370 0.714 0.429 O 1.214 Z: 6 3.288 1.636 0.295 0.278 0.800 0.400 CB 1.115 Z: 6 3.447 1.669 -0.249 0.761 1.000 0.400 CB 0.975 Z: 12 7.032 1.818 0.290 0.427 1.000 0.455 CB 0.975 12 residues pruned to eliminate duplicates Z: 6 2.181 1.525 0.577 0.550 0.600 0.600 CB 0.643 Z: 13 5.197 1.815 0.043 0.384 0.833 0.583 CB 1.075 6 residues pruned to eliminate duplicates Z: 6 5.468 1.673 0.461 0.355 1.000 0.400 CB 1.170 Z: 7 3.954 1.609 0.252 0.358 0.833 0.333 N 1.121 Z: 7 3.914 1.529 0.758 0.361 0.667 0.500 N 1.036 7 1.331 1.017 0.672 0.456 0.833 0.500 N 0.401 ? Z: 12 4.490 1.404 0.617 0.233 0.727 0.182 O 1.118 Z: 7 6.362 1.563 0.808 0.604 0.833 0.500 CB 1.000 Z: 11 2.851 1.646 0.384 0.352 0.600 0.300 CB 0.774 Z: 13 6.421 1.925 0.020 0.461 0.833 0.583 CB 1.179 14 residues pruned to eliminate duplicates Z: 6 2.318 1.263 0.289 0.525 0.800 0.800 CB 0.776 Z: 9 3.636 1.590 0.000 0.437 0.750 0.625 CB 1.151 9 residues pruned to eliminate duplicates 9 1.936 1.431 0.195 0.262 0.625 0.375 CB 0.841 ? Z: 14 10.068 1.837 0.397 0.626 0.846 0.615 CB 1.142 16 residues pruned to eliminate duplicates Z: 11 4.787 1.664 0.519 0.344 0.700 0.500 N 1.014 6 residues pruned to eliminate duplicates Z: 6 8.065 1.432 0.791 0.812 1.000 1.000 N 1.072 Z: 9 2.375 1.436 0.410 0.210 0.625 0.250 N 0.934 Z: 10 4.661 1.293 0.182 0.543 1.000 0.778 N 0.974 10 residues pruned to eliminate duplicates Z: 9 2.507 1.438 0.157 0.251 0.875 0.375 N 0.811 Z: 6 2.039 1.725 0.371 0.233 0.600 0.400 N 0.877 Z: 8 3.283 1.487 0.436 0.417 0.571 0.429 O 1.109 8 residues pruned to eliminate duplicates Z: 9 6.559 1.889 0.263 0.611 0.750 0.500 CB 1.167 9 residues pruned to eliminate duplicates Z: 6 2.810 1.124 0.556 0.585 0.800 0.600 CB 0.828 Z: 9 2.908 1.289 0.346 0.221 0.750 0.375 N 1.096 7 1.610 1.331 0.448 0.335 0.500 0.500 N 0.817 ? Z: 8 2.740 1.439 0.669 0.271 0.571 0.286 N 0.979 Z: 11 8.500 1.712 0.336 0.736 0.900 0.500 CB 1.056 15 residues pruned to eliminate duplicates Z: 9 4.446 1.825 0.250 0.238 0.750 0.750 CB 1.245 6 residues pruned to eliminate duplicates Z: 8 3.697 1.681 0.271 0.429 0.857 0.571 CB 0.821 Z: 6 3.369 1.319 0.491 0.380 0.800 0.400 O 1.088 Z: 7 2.854 1.540 0.055 0.397 0.833 0.667 CB 0.960 Z: 6 3.240 1.331 0.518 0.378 0.800 0.400 CB 1.021 Using tripeptides from previous cycle as seeds Z: 6 3.814 1.618 0.336 0.266 0.800 0.200 CB 1.288 6 residues pruned to eliminate duplicates Z: 10 3.940 1.653 0.133 0.188 0.778 0.667 N 1.311 10 residues pruned to eliminate duplicates Z: 8 3.832 1.688 0.195 0.088 0.857 0.429 N 1.424 8 residues pruned to eliminate duplicates Z: 7 2.633 1.529 0.045 0.374 0.667 0.500 CB 1.154 6 residues pruned to eliminate duplicates Z: 12 11.895 1.811 0.382 0.751 0.909 0.727 CB 1.260 10 residues pruned to eliminate duplicates Z: 9 12.152 2.096 0.400 0.886 1.000 1.000 CB 1.057 9 residues pruned to eliminate duplicates Z: 12 10.773 1.924 0.408 0.730 0.818 0.636 CB 1.192 13 residues pruned to eliminate duplicates Z: 9 12.274 2.080 0.419 0.830 1.000 0.875 CB 1.105 9 residues pruned to eliminate duplicates Z: 7 8.984 2.094 0.190 0.742 0.833 0.833 CB 1.422 Z: 10 13.774 2.013 0.870 0.839 0.889 0.778 CB 1.024 15 residues pruned to eliminate duplicates Z: 7 14.990 2.164 0.722 0.872 1.000 1.000 CB 1.197 7 residues pruned to eliminate duplicates Z: 16 6.367 1.737 0.519 0.426 0.800 0.400 CB 0.841 16 residues pruned to eliminate duplicates Z: 9 7.680 1.746 0.383 0.639 0.875 0.625 CB 1.129 9 residues pruned to eliminate duplicates Z: 7 2.493 1.465 0.640 0.107 0.667 0.333 N 1.047 Z: 6 3.058 1.414 0.534 0.460 0.600 0.400 CB 1.095 7 residues pruned to eliminate duplicates Z: 6 4.159 1.610 0.103 0.622 0.800 0.600 CB 1.167 8 residues pruned to eliminate duplicates Z: 6 4.672 1.453 0.951 0.293 0.800 0.600 N 1.161 6 residues pruned to eliminate duplicates Z: 10 6.708 1.690 0.448 0.275 0.889 0.444 CB 1.326 12 residues pruned to eliminate duplicates Z: 8 7.693 1.950 0.137 0.585 0.857 0.286 CB 1.411 8 residues pruned to eliminate duplicates Z: 9 7.766 1.810 0.446 0.517 0.875 0.375 N 1.179 9 residues pruned to eliminate duplicates Z: 8 6.742 1.704 0.700 0.395 0.857 0.286 N 1.147 8 residues pruned to eliminate duplicates Z: 8 6.922 1.805 0.323 0.499 1.000 0.143 CB 1.096 7 residues pruned to eliminate duplicates Z: 8 8.631 1.868 0.086 0.638 1.000 0.714 CB 1.413 7 residues pruned to eliminate duplicates Z: 10 6.025 1.641 0.212 0.734 0.889 0.667 CB 0.921 9 residues pruned to eliminate duplicates Z: 9 7.106 1.392 0.484 0.623 1.000 0.625 CB 1.084 Z: 11 6.050 1.289 0.526 0.499 0.900 0.400 N 1.082 11 residues pruned to eliminate duplicates Z: 8 5.322 1.349 0.407 0.733 0.714 0.714 N 1.203 8 residues pruned to eliminate duplicates Z: 7 4.916 1.413 0.528 0.573 0.833 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 8 7.959 1.390 0.577 0.592 1.000 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 8 6.673 1.311 0.401 0.791 1.000 1.000 N 1.064 9 residues pruned to eliminate duplicates Z: 13 6.634 1.912 0.226 0.434 0.667 0.583 CB 1.312 13 residues pruned to eliminate duplicates 6 1.008 1.162 0.419 0.277 1.000 0.400 N 0.352 ? Z: 8 2.679 1.464 0.654 0.244 0.571 0.429 O 0.983 8 residues pruned to eliminate duplicates 6 1.931 2.045 0.202 0.282 0.400 0.200 CB 1.123 ? Z: 20 7.080 1.854 0.203 0.295 0.842 0.263 CB 1.088 20 residues pruned to eliminate duplicates Z: 17 5.979 1.840 0.210 0.337 0.688 0.312 CB 1.166 17 residues pruned to eliminate duplicates Z: 19 9.383 1.965 0.092 0.343 0.889 0.333 CB 1.374 19 residues pruned to eliminate duplicates Z: 10 4.384 2.109 0.028 0.382 0.667 0.222 CB 1.145 10 residues pruned to eliminate duplicates Z: 26 10.836 1.925 0.228 0.403 0.840 0.360 CB 1.209 26 residues pruned to eliminate duplicates Z: 29 11.662 1.865 0.474 0.308 0.786 0.393 CB 1.263 29 residues pruned to eliminate duplicates Z: 16 7.072 1.857 0.208 0.435 0.667 0.267 CB 1.306 16 residues pruned to eliminate duplicates Z: 18 7.853 1.825 0.124 0.321 0.824 0.353 CB 1.373 18 residues pruned to eliminate duplicates Z: 16 12.542 1.929 0.355 0.567 1.000 0.400 CB 1.161 16 residues pruned to eliminate duplicates Z: 14 12.456 1.994 0.327 0.585 1.000 0.538 CB 1.204 14 residues pruned to eliminate duplicates Z: 14 11.399 1.919 0.366 0.642 0.923 0.615 CB 1.145 14 residues pruned to eliminate duplicates Z: 17 12.026 1.938 0.484 0.505 0.938 0.500 CB 1.110 17 residues pruned to eliminate duplicates Z: 20 12.538 1.906 0.286 0.487 0.947 0.474 CB 1.255 20 residues pruned to eliminate duplicates Z: 28 11.270 1.885 0.270 0.412 0.852 0.370 CB 1.167 28 residues pruned to eliminate duplicates Z: 20 13.074 1.927 0.452 0.440 0.947 0.579 CB 1.205 20 residues pruned to eliminate duplicates Z: 9 4.806 1.850 0.127 0.426 0.750 0.625 CB 1.174 9 residues pruned to eliminate duplicates Z: 7 4.533 1.956 0.319 0.526 0.667 0.500 CB 1.049 7 residues pruned to eliminate duplicates Z: 11 8.434 1.748 0.259 0.703 0.900 0.600 CB 1.119 11 residues pruned to eliminate duplicates Z: 24 15.280 1.970 0.238 0.655 0.913 0.696 CB 1.239 24 residues pruned to eliminate duplicates Z: 17 10.448 1.801 0.380 0.661 0.750 0.562 CB 1.206 17 residues pruned to eliminate duplicates Z: 24 15.588 1.929 0.393 0.629 0.870 0.565 CB 1.232 24 residues pruned to eliminate duplicates Z: 29 16.712 1.916 0.347 0.569 0.964 0.536 CB 1.187 28 residues pruned to eliminate duplicates Z: 7 6.586 1.394 0.802 0.502 1.000 0.500 O 1.068 Z: 7 2.249 1.365 0.359 0.509 0.667 0.333 O 0.736 7 residues pruned to eliminate duplicates Z: 9 5.493 1.859 0.228 0.382 0.875 0.625 CB 1.103 8 residues pruned to eliminate duplicates Z: 9 4.668 1.492 0.108 0.541 1.000 0.500 CB 0.959 4 residues pruned to eliminate duplicates Z: 8 4.930 1.552 0.445 0.677 0.857 0.714 CB 0.823 Z: 6 8.773 1.774 0.561 0.667 1.000 0.800 CB 1.214 6 residues pruned to eliminate duplicates Z: 7 6.188 1.612 0.711 0.537 0.833 0.333 N 1.060 7 residues pruned to eliminate duplicates Z: 6 6.999 1.763 0.628 0.639 0.800 0.600 CB 1.197 6 residues pruned to eliminate duplicates Z: 6 8.426 1.734 0.690 0.844 0.800 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 16 5.311 1.595 0.240 0.292 0.733 0.400 CB 1.193 Z: 9 8.193 1.618 0.291 0.750 0.875 0.500 CB 1.269 8 residues pruned to eliminate duplicates Z: 7 4.513 1.750 0.034 0.711 0.667 0.333 O 1.262 7 residues pruned to eliminate duplicates Z: 15 6.196 1.755 0.193 0.506 0.714 0.571 CB 1.100 16 residues pruned to eliminate duplicates Z: 9 7.016 1.653 0.595 0.779 0.625 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 7 4.759 1.721 0.513 0.788 0.500 0.333 CB 1.159 7 residues pruned to eliminate duplicates Z: 8 4.845 1.749 0.779 0.352 0.571 0.143 CB 1.209 Z: 9 6.051 1.705 0.555 0.518 0.750 0.250 CB 1.057 9 residues pruned to eliminate duplicates Z: 10 4.442 1.821 0.165 0.402 0.889 0.444 CB 0.870 Z: 13 5.662 1.855 0.111 0.490 0.750 0.500 CB 1.068 35 residues pruned to eliminate duplicates Z: 7 4.756 2.034 -0.142 0.443 1.000 1.000 CB 1.181 7 residues pruned to eliminate duplicates Z: 10 11.914 1.895 0.340 0.746 0.889 0.444 CB 1.411 10 residues pruned to eliminate duplicates Z: 14 10.816 1.901 0.255 0.623 0.846 0.538 CB 1.323 24 residues pruned to eliminate duplicates Z: 19 8.160 1.653 0.321 0.483 0.833 0.667 CB 1.075 19 residues pruned to eliminate duplicates Z: 13 9.889 1.753 0.458 0.573 0.833 0.667 N 1.249 13 residues pruned to eliminate duplicates Z: 14 13.164 1.800 0.446 0.652 0.846 0.615 CB 1.439 14 residues pruned to eliminate duplicates Z: 8 14.023 2.008 0.354 0.840 1.000 0.857 CB 1.455 8 residues pruned to eliminate duplicates Z: 11 12.615 1.966 0.648 0.788 0.900 0.600 CB 1.062 11 residues pruned to eliminate duplicates Z: 13 12.342 1.943 0.314 0.785 0.917 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 8 9.433 2.063 -0.012 0.772 1.000 0.286 CB 1.374 8 residues pruned to eliminate duplicates Z: 13 11.266 1.853 0.309 0.744 0.917 0.667 CB 1.176 13 residues pruned to eliminate duplicates Z: 15 12.800 1.827 0.220 0.751 1.000 0.714 CB 1.227 13 residues pruned to eliminate duplicates Z: 6 3.362 1.792 0.052 0.487 1.000 0.600 CB 0.808 6 residues pruned to eliminate duplicates Z: 14 18.773 1.944 0.290 0.805 1.000 0.692 N 1.591 14 residues pruned to eliminate duplicates Z: 18 19.265 1.934 0.385 0.671 0.941 0.529 CB 1.582 18 residues pruned to eliminate duplicates Z: 16 13.844 1.904 0.568 0.552 0.933 0.533 CB 1.220 16 residues pruned to eliminate duplicates Z: 19 14.867 1.801 0.506 0.543 0.944 0.556 CB 1.311 19 residues pruned to eliminate duplicates Z: 17 21.152 1.900 0.833 0.630 0.938 0.375 CB 1.432 17 residues pruned to eliminate duplicates Z: 14 20.739 2.023 0.712 0.647 1.000 0.538 CB 1.448 14 residues pruned to eliminate duplicates Z: 13 20.191 2.045 0.832 0.726 0.833 0.417 CB 1.523 13 residues pruned to eliminate duplicates Z: 18 15.931 1.883 0.514 0.594 0.941 0.412 CB 1.316 18 residues pruned to eliminate duplicates Z: 14 16.896 1.913 0.642 0.606 0.923 0.462 CB 1.462 14 residues pruned to eliminate duplicates Z: 15 15.916 1.929 0.656 0.588 0.929 0.500 CB 1.318 15 residues pruned to eliminate duplicates Z: 16 13.370 1.924 0.559 0.511 0.800 0.533 CB 1.422 16 residues pruned to eliminate duplicates Z: 9 6.105 1.776 0.122 0.734 0.875 0.500 CB 1.004 9 residues pruned to eliminate duplicates Z: 20 11.494 1.753 0.332 0.681 0.842 0.579 CB 1.135 20 residues pruned to eliminate duplicates Z: 9 8.983 1.740 0.449 0.699 1.000 0.500 CB 1.051 9 residues pruned to eliminate duplicates Z: 10 10.188 1.779 0.397 0.770 1.000 0.667 CB 1.075 10 residues pruned to eliminate duplicates Z: 8 3.410 1.515 0.287 0.383 0.857 0.429 CB 0.874 8 residues pruned to eliminate duplicates Z: 15 10.511 1.984 0.536 0.584 0.714 0.286 CB 1.191 15 residues pruned to eliminate duplicates Z: 17 17.394 1.938 0.402 0.691 1.000 0.750 CB 1.344 22 residues pruned to eliminate duplicates Z: 15 13.278 1.835 0.585 0.701 0.929 0.857 CB 1.095 13 residues pruned to eliminate duplicates Z: 17 16.478 1.943 0.543 0.698 0.875 0.500 CB 1.311 17 residues pruned to eliminate duplicates Z: 13 10.373 1.854 0.633 0.657 0.750 0.583 CB 1.140 13 residues pruned to eliminate duplicates Z: 14 11.684 1.887 0.543 0.538 0.769 0.538 CB 1.394 16 residues pruned to eliminate duplicates Z: 11 10.524 2.021 0.735 0.703 0.800 0.400 CB 0.987 11 residues pruned to eliminate duplicates Z: 14 15.201 1.987 0.594 0.695 0.846 0.615 CB 1.316 14 residues pruned to eliminate duplicates Z: 17 11.782 1.788 0.580 0.509 0.875 0.312 CB 1.180 14 residues pruned to eliminate duplicates Z: 12 19.701 2.038 0.828 0.684 1.000 0.636 CB 1.346 12 residues pruned to eliminate duplicates Z: 19 12.619 1.812 0.471 0.640 0.889 0.500 CB 1.101 19 residues pruned to eliminate duplicates Z: 18 14.576 1.916 0.697 0.639 0.824 0.471 CB 1.159 19 residues pruned to eliminate duplicates Z: 13 16.230 1.978 0.939 0.670 0.833 0.667 CB 1.253 13 residues pruned to eliminate duplicates Z: 15 16.565 2.021 0.484 0.743 0.857 0.571 CB 1.385 15 residues pruned to eliminate duplicates Z: 6 6.068 2.043 0.182 0.810 1.000 0.600 CB 0.858 Z: 13 18.964 2.054 0.690 0.796 1.000 0.750 CB 1.216 19 residues pruned to eliminate duplicates Z: 18 17.272 1.895 0.744 0.707 0.882 0.588 CB 1.190 16 residues pruned to eliminate duplicates Z: 7 9.152 1.473 0.670 0.870 1.000 0.833 CB 1.109 7 residues pruned to eliminate duplicates Z: 14 10.680 1.838 0.385 0.682 0.923 0.769 CB 1.066 14 residues pruned to eliminate duplicates Z: 12 15.044 1.993 0.336 0.798 1.000 0.909 CB 1.313 12 residues pruned to eliminate duplicates Z: 7 6.281 1.900 0.222 0.547 1.000 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 11 13.788 1.957 0.436 0.792 1.000 0.900 CB 1.201 11 residues pruned to eliminate duplicates Z: 6 5.002 1.539 0.733 0.337 0.800 0.400 N 1.253 6 residues pruned to eliminate duplicates Z: 14 11.317 1.824 0.340 0.646 0.923 0.769 CB 1.214 14 residues pruned to eliminate duplicates Z: 10 14.080 1.996 0.439 0.802 1.000 0.889 CB 1.255 11 residues pruned to eliminate duplicates Z: 7 2.759 1.713 0.083 0.268 0.667 0.167 O 1.186 Z: 9 10.679 1.784 0.558 0.579 0.875 0.625 CB 1.440 7 residues pruned to eliminate duplicates Z: 8 7.803 1.723 0.466 0.469 0.857 0.429 N 1.405 8 residues pruned to eliminate duplicates Z: 9 5.650 1.722 0.391 0.290 0.750 0.125 N 1.408 9 residues pruned to eliminate duplicates Z: 9 5.354 1.590 0.745 0.315 0.750 0.375 N 1.116 9 residues pruned to eliminate duplicates Z: 8 6.258 1.750 0.743 0.378 0.714 0.429 N 1.236 Z: 6 2.377 0.999 0.843 0.465 1.000 0.200 CB 0.599 6 residues pruned to eliminate duplicates Z: 6 6.065 1.762 0.129 0.517 1.000 0.000 CB 1.340 6 residues pruned to eliminate duplicates Z: 17 10.159 1.873 0.465 0.393 0.750 0.375 CB 1.382 19 residues pruned to eliminate duplicates Z: 24 10.038 1.797 0.351 0.345 0.826 0.174 CB 1.235 29 residues pruned to eliminate duplicates Z: 8 10.436 1.951 0.403 0.610 0.857 0.429 CB 1.515 8 residues pruned to eliminate duplicates Z: 30 10.296 1.732 0.542 0.355 0.759 0.552 CB 1.104 23 residues pruned to eliminate duplicates Z: 12 9.011 1.447 0.670 0.682 0.909 0.455 CB 1.046 12 residues pruned to eliminate duplicates Z: 15 12.322 1.899 0.451 0.533 0.857 0.643 CB 1.349 15 residues pruned to eliminate duplicates Z: 25 12.857 1.826 0.434 0.436 0.833 0.625 CB 1.285 25 residues pruned to eliminate duplicates Z: 22 11.765 1.888 0.327 0.470 0.857 0.571 CB 1.232 22 residues pruned to eliminate duplicates Z: 19 15.654 1.913 0.483 0.634 0.944 0.667 CB 1.214 19 residues pruned to eliminate duplicates Z: 10 9.325 1.721 0.459 0.692 0.889 0.556 CB 1.169 10 residues pruned to eliminate duplicates Z: 27 15.634 1.849 0.419 0.598 0.885 0.615 CB 1.203 25 residues pruned to eliminate duplicates Z: 12 12.127 1.761 0.536 0.779 0.909 0.727 CB 1.162 12 residues pruned to eliminate duplicates Z: 19 13.077 1.857 0.670 0.557 0.889 0.556 CB 1.058 19 residues pruned to eliminate duplicates Z: 18 15.677 1.933 0.343 0.667 0.941 0.765 CB 1.334 18 residues pruned to eliminate duplicates Z: 16 9.446 1.868 0.475 0.378 0.867 0.467 CB 1.164 16 residues pruned to eliminate duplicates Z: 20 13.462 1.896 0.214 0.690 0.947 0.579 CB 1.190 20 residues pruned to eliminate duplicates 6 1.235 1.620 0.349 0.100 0.600 0.000 CB 0.702 ? 6 0.990 1.528 0.628 0.100 0.400 0.000 CB 0.742 ? Z: 14 4.341 1.645 0.218 0.220 0.692 0.231 CB 1.206 Z: 12 9.266 1.498 0.483 0.756 1.000 0.818 O 1.001 Z: 10 8.108 1.641 0.397 0.751 0.889 0.778 CB 1.060 10 residues pruned to eliminate duplicates Z: 9 3.755 1.522 0.287 0.342 0.750 0.125 CB 1.073 8 residues pruned to eliminate duplicates Z: 10 9.270 1.676 0.336 0.819 0.889 0.556 O 1.177 10 residues pruned to eliminate duplicates Z: 8 5.699 1.745 0.492 0.504 0.857 0.143 N 0.961 8 residues pruned to eliminate duplicates Z: 10 8.627 1.812 0.499 0.459 0.889 0.222 N 1.242 10 residues pruned to eliminate duplicates Z: 9 7.516 1.765 0.479 0.556 0.750 0.375 O 1.285 9 residues pruned to eliminate duplicates Z: 9 6.402 1.941 0.799 0.406 0.875 0.625 CB 0.817 Z: 8 12.634 1.867 0.940 0.848 0.857 0.714 CB 1.141 9 residues pruned to eliminate duplicates Z: 9 8.766 1.981 0.916 0.461 0.875 0.625 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 11.597 2.050 1.124 0.529 0.857 0.714 CB 1.142 8 residues pruned to eliminate duplicates Z: 8 9.050 2.011 0.931 0.596 0.857 0.429 CB 0.937 8 residues pruned to eliminate duplicates Z: 14 12.243 1.683 0.592 0.702 0.846 0.538 CB 1.247 13 residues pruned to eliminate duplicates Z: 6 4.063 1.287 0.319 0.695 1.000 1.000 N 0.895 5 residues pruned to eliminate duplicates Z: 6 3.818 1.275 0.562 0.675 1.000 0.600 N 0.730 6 residues pruned to eliminate duplicates Z: 11 15.576 1.847 0.512 0.764 1.000 0.700 CB 1.396 14 residues pruned to eliminate duplicates Z: 12 18.744 1.840 0.778 0.748 0.909 0.636 CB 1.522 11 residues pruned to eliminate duplicates Z: 10 15.515 1.941 0.784 0.759 0.778 0.667 CB 1.525 10 residues pruned to eliminate duplicates Z: 21 13.517 1.721 0.407 0.509 0.900 0.500 CB 1.375 21 residues pruned to eliminate duplicates Z: 9 18.047 1.909 0.865 0.727 1.000 0.500 CB 1.460 9 residues pruned to eliminate duplicates Z: 7 7.141 2.078 0.402 0.612 0.667 0.333 N 1.350 7 residues pruned to eliminate duplicates Z: 7 8.857 2.101 0.558 0.632 0.833 0.500 N 1.172 7 residues pruned to eliminate duplicates Z: 9 10.044 1.969 0.449 0.647 1.000 0.875 CB 1.085 9 residues pruned to eliminate duplicates Z: 10 9.390 1.846 0.318 0.683 1.000 0.889 CB 1.088 9 residues pruned to eliminate duplicates Z: 7 14.446 2.072 0.613 0.822 1.000 0.833 CB 1.334 8 residues pruned to eliminate duplicates Z: 12 18.226 1.875 0.684 0.754 1.000 0.636 O 1.388 32 residues pruned to eliminate duplicates Z: 9 11.282 2.060 0.119 0.875 1.000 0.875 CB 1.258 9 residues pruned to eliminate duplicates Z: 13 9.544 2.031 0.601 0.564 0.750 0.583 CB 1.062 12 residues pruned to eliminate duplicates Z: 15 17.795 2.051 0.549 0.771 0.929 0.714 CB 1.268 12 residues pruned to eliminate duplicates Z: 13 15.404 2.009 0.408 0.865 0.917 0.833 CB 1.257 15 residues pruned to eliminate duplicates Z: 15 17.521 2.045 0.341 0.881 0.929 0.643 CB 1.332 15 residues pruned to eliminate duplicates Z: 14 14.193 2.043 0.522 0.761 0.846 0.538 CB 1.186 14 residues pruned to eliminate duplicates Z: 16 14.344 2.019 0.379 0.726 0.800 0.333 CB 1.356 16 residues pruned to eliminate duplicates Z: 16 11.406 1.979 0.347 0.670 0.733 0.400 CB 1.288 16 residues pruned to eliminate duplicates Z: 16 14.711 1.978 0.512 0.615 0.867 0.467 N 1.314 16 residues pruned to eliminate duplicates Z: 9 5.218 1.892 0.310 0.458 0.625 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 15 6.052 1.901 0.502 0.368 0.643 0.286 CB 1.015 15 residues pruned to eliminate duplicates Z: 10 3.415 1.901 0.432 0.205 0.444 0.444 N 1.336 6 residues pruned to eliminate duplicates Z: 13 14.188 2.013 0.797 0.728 0.750 0.333 N 1.230 13 residues pruned to eliminate duplicates Z: 22 6.218 1.781 0.390 0.238 0.667 0.238 CB 1.114 18 residues pruned to eliminate duplicates Z: 15 12.881 2.004 0.492 0.710 0.714 0.500 N 1.332 20 residues pruned to eliminate duplicates Z: 7 4.279 1.600 0.392 0.348 0.667 0.667 O 1.387 7 residues pruned to eliminate duplicates Z: 11 4.118 1.736 0.041 0.405 0.700 0.600 CB 1.137 11 residues pruned to eliminate duplicates Z: 12 5.629 1.789 0.185 0.359 0.818 0.727 CB 1.140 18 residues pruned to eliminate duplicates Z: 8 3.697 1.607 0.158 0.618 0.714 0.286 CB 0.941 8 residues pruned to eliminate duplicates Z: 24 10.120 1.928 0.067 0.379 0.870 0.478 CB 1.342 26 residues pruned to eliminate duplicates Z: 6 5.640 1.804 0.391 0.576 1.000 0.400 CB 0.935 6 residues pruned to eliminate duplicates Z: 15 8.540 1.987 0.123 0.505 0.857 0.571 CB 1.187 15 residues pruned to eliminate duplicates Z: 26 9.134 1.903 0.092 0.375 0.760 0.440 CB 1.321 26 residues pruned to eliminate duplicates Z: 27 8.689 1.882 0.024 0.414 0.808 0.423 CB 1.198 27 residues pruned to eliminate duplicates Z: 19 7.888 1.946 0.025 0.311 0.778 0.333 CB 1.478 18 residues pruned to eliminate duplicates Z: 6 5.531 1.613 0.157 0.441 1.000 0.400 N 1.408 6 residues pruned to eliminate duplicates Z: 20 8.899 1.922 -0.088 0.495 0.947 0.526 CB 1.236 20 residues pruned to eliminate duplicates Z: 15 9.499 2.010 0.003 0.510 0.929 0.429 CB 1.342 19 residues pruned to eliminate duplicates Z: 9 6.211 1.811 0.520 0.419 0.750 0.375 CB 1.157 9 residues pruned to eliminate duplicates Z: 9 3.219 1.832 0.457 0.162 0.500 0.500 N 1.288 7 residues pruned to eliminate duplicates Z: 8 7.383 1.776 0.435 0.724 0.857 0.571 CB 1.044 8 residues pruned to eliminate duplicates Z: 16 7.924 1.860 0.258 0.453 0.733 0.400 CB 1.251 16 residues pruned to eliminate duplicates Z: 14 7.859 1.705 0.185 0.548 0.846 0.385 N 1.216 20 residues pruned to eliminate duplicates Z: 8 4.464 1.794 0.401 0.688 0.857 0.571 CB 0.660 8 residues pruned to eliminate duplicates Z: 13 9.680 1.775 0.151 0.650 1.000 0.667 CB 1.190 13 residues pruned to eliminate duplicates Z: 12 6.213 1.653 0.377 0.619 0.818 0.455 CB 0.898 12 residues pruned to eliminate duplicates Z: 11 2.847 1.728 -0.011 0.394 0.700 0.300 N 0.842 11 residues pruned to eliminate duplicates Z: 27 7.891 1.673 0.224 0.370 0.808 0.462 CB 1.075 19 residues pruned to eliminate duplicates Z: 7 2.714 1.396 0.275 0.311 0.833 0.167 N 0.921 7 residues pruned to eliminate duplicates Z: 8 3.887 1.616 0.144 0.398 0.857 0.571 CB 1.032 8 residues pruned to eliminate duplicates Z: 6 3.459 1.913 0.104 0.529 0.600 0.200 CB 1.186 5 residues pruned to eliminate duplicates Z: 12 10.261 1.578 0.461 0.783 0.818 0.455 N 1.278 12 residues pruned to eliminate duplicates Z: 8 6.765 1.841 0.542 0.654 0.571 0.286 CB 1.365 8 residues pruned to eliminate duplicates Z: 11 8.830 1.725 0.447 0.671 0.900 0.400 N 1.062 11 residues pruned to eliminate duplicates Z: 11 11.922 1.598 0.555 0.804 1.000 1.000 CB 1.163 11 residues pruned to eliminate duplicates Z: 12 8.630 1.690 0.662 0.687 0.909 0.364 CB 0.858 12 residues pruned to eliminate duplicates Z: 14 7.866 1.558 0.440 0.487 0.846 0.385 N 1.164 14 residues pruned to eliminate duplicates Z: 6 3.494 1.463 0.265 0.569 1.000 0.600 CB 0.790 6 residues pruned to eliminate duplicates Z: 8 8.514 1.710 0.238 0.656 1.000 0.429 CB 1.315 14 residues pruned to eliminate duplicates Z: 9 5.706 1.699 0.238 0.482 0.750 0.375 N 1.303 9 residues pruned to eliminate duplicates Z: 18 6.192 1.520 0.442 0.430 0.824 0.529 CB 0.895 18 residues pruned to eliminate duplicates Z: 16 7.184 1.933 0.026 0.364 0.800 0.400 CB 1.353 9 residues pruned to eliminate duplicates Z: 6 3.049 1.430 0.372 0.215 0.800 0.000 N 1.215 6 residues pruned to eliminate duplicates Z: 14 10.190 1.915 0.071 0.492 0.923 0.538 CB 1.505 15 residues pruned to eliminate duplicates Z: 16 12.890 2.025 0.380 0.696 1.000 0.600 CB 0.996 21 residues pruned to eliminate duplicates Z: 11 14.983 2.081 0.399 0.600 1.000 0.700 CB 1.480 11 residues pruned to eliminate duplicates Z: 17 9.080 1.919 0.300 0.346 0.938 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 13 9.901 1.905 0.643 0.441 0.750 0.500 CB 1.294 13 residues pruned to eliminate duplicates Z: 13 11.953 2.096 0.331 0.548 0.833 0.417 CB 1.417 13 residues pruned to eliminate duplicates Z: 14 14.302 2.051 0.348 0.515 1.000 0.538 CB 1.413 20 residues pruned to eliminate duplicates Z: 14 13.220 2.071 0.621 0.696 0.846 0.538 CB 1.079 15 residues pruned to eliminate duplicates Z: 14 12.352 2.057 0.476 0.640 0.846 0.462 CB 1.170 14 residues pruned to eliminate duplicates Z: 13 12.444 2.122 0.544 0.600 0.833 0.500 CB 1.196 13 residues pruned to eliminate duplicates Z: 19 9.364 1.892 0.529 0.473 0.778 0.556 CB 1.008 19 residues pruned to eliminate duplicates Z: 14 12.147 2.017 0.563 0.636 0.923 0.615 CB 1.019 13 residues pruned to eliminate duplicates Z: 14 11.906 2.124 0.500 0.743 0.923 0.538 CB 0.903 14 residues pruned to eliminate duplicates Z: 23 8.882 1.862 0.329 0.379 0.773 0.500 CB 1.126 18 residues pruned to eliminate duplicates Z: 9 15.422 2.091 0.188 0.815 1.000 0.625 CB 1.669 9 residues pruned to eliminate duplicates Z: 9 13.374 2.156 0.355 0.704 0.875 0.625 CB 1.536 9 residues pruned to eliminate duplicates Z: 9 13.959 2.152 0.523 0.628 0.750 0.250 CB 1.780 9 residues pruned to eliminate duplicates Z: 9 18.350 2.208 0.492 0.837 1.000 0.750 CB 1.472 9 residues pruned to eliminate duplicates Z: 9 16.424 2.215 0.596 0.761 0.875 0.625 CB 1.489 9 residues pruned to eliminate duplicates Z: 11 13.864 2.075 0.430 0.742 0.800 0.400 CB 1.487 11 residues pruned to eliminate duplicates Z: 10 17.323 2.179 0.434 0.843 0.889 0.667 CB 1.548 10 residues pruned to eliminate duplicates Z: 10 13.713 2.091 0.488 0.754 0.889 0.667 CB 1.318 10 residues pruned to eliminate duplicates Z: 12 10.900 1.874 0.394 0.406 0.909 0.364 N 1.527 12 residues pruned to eliminate duplicates Z: 14 8.983 1.929 0.416 0.410 0.692 0.462 CB 1.447 14 residues pruned to eliminate duplicates Z: 15 10.811 1.889 0.393 0.519 0.929 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 15 11.355 1.898 0.285 0.527 0.929 0.429 CB 1.305 15 residues pruned to eliminate duplicates Z: 15 13.101 1.839 0.316 0.714 1.000 0.500 CB 1.191 15 residues pruned to eliminate duplicates Z: 13 11.563 1.969 0.257 0.591 0.917 0.583 CB 1.349 13 residues pruned to eliminate duplicates Z: 16 9.801 1.842 0.287 0.443 0.933 0.467 CB 1.213 15 residues pruned to eliminate duplicates Z: 12 10.313 1.904 0.413 0.622 0.818 0.455 CB 1.259 13 residues pruned to eliminate duplicates Z: 14 10.305 1.754 0.271 0.596 0.846 0.385 O 1.383 13 residues pruned to eliminate duplicates Z: 10 8.248 1.767 0.434 0.519 0.889 0.667 CB 1.199 10 residues pruned to eliminate duplicates Z: 7 2.358 1.571 0.502 0.320 0.667 0.167 CB 0.746 Z: 8 9.349 1.725 0.636 0.619 0.857 0.571 N 1.306 8 residues pruned to eliminate duplicates Z: 16 9.944 1.655 0.843 0.460 0.800 0.600 N 1.096 Z: 6 9.000 1.885 0.555 0.671 0.800 0.400 N 1.465 6 residues pruned to eliminate duplicates Z: 17 10.873 2.016 0.327 0.350 0.812 0.500 CB 1.470 35 residues pruned to eliminate duplicates Z: 7 11.102 1.906 0.410 0.675 1.000 0.833 CB 1.436 7 residues pruned to eliminate duplicates Z: 11 9.971 1.813 0.352 0.571 0.900 0.400 N 1.335 11 residues pruned to eliminate duplicates Z: 23 16.366 1.915 0.447 0.469 0.909 0.455 CB 1.430 25 residues pruned to eliminate duplicates Z: 7 2.651 1.617 0.066 0.520 0.833 0.167 N 0.738 7 residues pruned to eliminate duplicates Z: 16 17.543 2.090 0.434 0.540 0.933 0.600 CB 1.556 16 residues pruned to eliminate duplicates Z: 20 13.810 1.983 0.425 0.535 0.789 0.579 CB 1.372 20 residues pruned to eliminate duplicates Z: 15 8.322 1.939 0.066 0.439 0.786 0.286 O 1.458 15 residues pruned to eliminate duplicates Z: 8 7.865 2.252 0.193 0.273 0.857 0.429 CB 1.671 8 residues pruned to eliminate duplicates Z: 7 7.674 2.113 0.610 0.346 0.833 0.667 CB 1.306 7 residues pruned to eliminate duplicates Z: 16 15.745 2.023 0.312 0.598 0.933 0.533 CB 1.496 19 residues pruned to eliminate duplicates Z: 6 4.183 1.687 0.641 0.418 0.600 0.000 O 1.227 Z: 7 9.158 1.606 0.764 0.589 0.833 0.000 CA 1.454 6 residues pruned to eliminate duplicates Z: 14 9.426 1.943 0.121 0.680 0.769 0.538 CB 1.323 14 residues pruned to eliminate duplicates Z: 15 10.504 1.938 0.109 0.659 0.786 0.429 CB 1.435 15 residues pruned to eliminate duplicates Z: 13 12.605 1.952 0.211 0.741 0.917 0.500 CB 1.353 11 residues pruned to eliminate duplicates Z: 11 10.549 1.820 0.267 0.735 0.900 0.400 CB 1.302 11 residues pruned to eliminate duplicates Z: 7 8.246 1.952 0.192 0.732 0.833 0.500 CB 1.409 7 residues pruned to eliminate duplicates Z: 12 9.464 1.975 0.251 0.622 0.727 0.364 CB 1.415 12 residues pruned to eliminate duplicates Z: 9 6.688 1.989 0.231 0.653 0.625 0.500 CB 1.340 9 residues pruned to eliminate duplicates Z: 21 14.140 1.933 0.221 0.578 0.900 0.300 CB 1.382 15 residues pruned to eliminate duplicates Z: 12 11.027 1.873 0.244 0.576 1.000 0.455 CB 1.326 12 residues pruned to eliminate duplicates Z: 14 11.926 1.938 0.140 0.700 0.923 0.615 CB 1.351 14 residues pruned to eliminate duplicates Z: 22 13.512 1.915 0.249 0.558 0.857 0.476 CB 1.360 28 residues pruned to eliminate duplicates Z: 10 10.775 1.934 0.153 0.662 1.000 0.889 CB 1.386 10 residues pruned to eliminate duplicates Z: 27 11.749 1.745 0.255 0.487 0.846 0.462 CB 1.259 26 residues pruned to eliminate duplicates Z: 7 5.536 1.848 0.074 0.635 0.833 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 16 13.433 1.936 0.377 0.561 0.867 0.467 CB 1.415 16 residues pruned to eliminate duplicates Z: 11 5.471 1.861 0.037 0.317 0.900 0.300 CB 1.219 11 residues pruned to eliminate duplicates Z: 21 11.661 1.834 0.390 0.625 0.750 0.600 CB 1.212 21 residues pruned to eliminate duplicates Z: 10 6.293 1.656 0.489 0.655 0.778 0.444 CB 0.947 10 residues pruned to eliminate duplicates Z: 9 7.077 1.611 0.693 0.407 0.750 0.625 O 1.349 10 residues pruned to eliminate duplicates Z: 6 4.167 1.771 0.015 0.364 1.000 0.400 N 1.200 7 residues pruned to eliminate duplicates 466 residues left after pruning, divided into chains as follows: A: 14 B: 19 C: 6 D: 9 E: 8 F: 10 G: 6 H: 6 I: 6 J: 10 K: 10 L: 8 M: 14 N: 32 O: 7 P: 12 Q: 14 R: 15 S: 19 T: 11 U: 35 V: 12 W: 17 X: 25 Y: 27 Z: 13 Z: 23 Z: 10 Z: 17 Z: 20 Z: 24 Z: 7 CC for partial structure against native data = 18.78 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.520, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.639, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4294 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 926 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.529 2.278 -0.028 0.840 0.800 0.800 N 1.984 B: 13 10.955 1.876 0.345 0.732 0.917 0.750 CB 1.109 C: 7 11.304 1.847 0.238 0.857 1.000 1.000 N 1.487 D: 8 13.432 1.977 0.544 0.731 1.000 0.714 CB 1.351 6 residues pruned to eliminate duplicates E: 10 17.863 1.870 0.793 0.857 1.000 0.889 CB 1.309 F: 6 4.971 1.755 0.028 0.801 1.000 0.600 CB 0.947 G: 6 5.032 1.692 -0.149 0.804 1.000 1.000 CB 1.199 H: 6 2.138 1.587 0.551 0.288 0.600 0.600 N 0.821 I: 12 7.946 1.850 0.906 0.349 0.818 0.545 CB 0.978 J: 7 2.403 1.991 0.000 0.701 0.833 0.500 CB 0.492 K: 10 13.710 1.935 0.539 0.707 1.000 0.667 CB 1.271 L: 11 3.687 1.629 0.413 0.663 0.700 0.400 CB 0.623 M: 7 6.438 1.914 0.184 0.792 1.000 0.667 CB 0.897 N: 10 12.760 1.790 0.556 0.789 0.889 0.889 O 1.332 10 residues pruned to eliminate duplicates O: 8 8.058 1.869 0.366 0.414 1.000 0.571 CB 1.306 P: 6 4.013 1.547 0.278 0.539 0.800 0.400 CB 1.092 Q: 6 5.650 1.675 0.064 0.733 1.000 0.600 O 1.150 R: 9 11.058 1.924 0.590 0.735 0.875 0.500 CB 1.183 S: 7 6.307 2.044 0.230 0.532 0.833 0.333 CB 1.192 T: 17 8.277 1.884 -0.040 0.483 0.938 0.562 CB 1.241 U: 6 2.842 1.782 0.544 0.806 0.800 0.800 CB 0.442 6 residues pruned to eliminate duplicates V: 12 18.697 1.828 0.635 0.867 1.000 0.636 CB 1.379 W: 13 12.509 1.918 0.234 0.852 0.917 0.833 CB 1.230 13 residues pruned to eliminate duplicates X: 7 10.650 2.066 0.664 0.828 1.000 0.667 CB 0.953 Y: 17 17.957 1.972 0.649 0.790 0.812 0.562 CB 1.318 Z: 12 5.235 1.829 0.064 0.242 0.727 0.182 N 1.502 10 residues pruned to eliminate duplicates Z: 8 5.171 1.820 0.462 0.622 0.714 0.429 CB 0.917 7 residues pruned to eliminate duplicates Z: 22 8.465 1.834 0.304 0.362 0.762 0.524 CB 1.176 Z: 7 2.847 1.347 0.474 0.398 0.833 0.500 CB 0.783 Z: 8 4.568 1.767 0.140 0.703 0.714 0.429 CB 0.998 Z: 6 3.784 1.874 -0.124 0.368 0.800 0.600 CB 1.483 6 residues pruned to eliminate duplicates Z: 18 18.567 1.949 0.482 0.755 0.882 0.706 CB 1.407 17 residues pruned to eliminate duplicates Z: 7 2.502 1.581 0.144 0.244 0.667 0.500 N 1.138 Z: 11 13.666 1.892 0.412 0.778 1.000 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 6 10.143 2.195 -0.130 0.856 1.000 0.600 CA 1.751 6 residues pruned to eliminate duplicates Z: 10 10.900 2.074 0.502 0.820 0.778 0.667 CB 1.136 Z: 7 5.832 1.644 0.468 0.614 1.000 0.500 CB 0.886 Z: 11 7.326 1.964 0.496 0.659 0.800 0.600 CB 0.851 11 residues pruned to eliminate duplicates Z: 17 9.769 1.942 0.131 0.489 0.812 0.562 CB 1.384 6 residues pruned to eliminate duplicates Z: 17 9.086 1.829 0.075 0.459 0.875 0.500 CB 1.376 17 residues pruned to eliminate duplicates Z: 10 10.354 1.828 0.217 0.819 0.889 0.556 CB 1.323 Z: 12 13.005 1.908 0.343 0.735 0.909 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 6 10.299 1.939 0.256 0.891 1.000 1.000 CB 1.360 6 residues pruned to eliminate duplicates Z: 14 8.469 1.874 0.287 0.463 0.769 0.462 CB 1.315 Z: 10 3.200 1.804 0.417 0.180 0.556 0.222 CB 1.104 10 residues pruned to eliminate duplicates Z: 6 10.714 2.033 0.339 0.829 1.000 0.800 CB 1.324 6 residues pruned to eliminate duplicates Z: 10 3.909 1.664 0.417 0.639 0.556 0.333 CB 0.873 9 residues pruned to eliminate duplicates Z: 8 5.964 2.056 0.162 0.837 0.857 0.571 CB 0.823 7 residues pruned to eliminate duplicates Z: 8 4.053 1.893 0.274 0.376 0.714 0.286 CB 1.014 Z: 8 5.403 1.867 0.453 0.774 0.857 0.429 CB 0.689 8 residues pruned to eliminate duplicates Z: 7 4.966 1.459 0.419 0.624 0.833 0.667 CB 1.046 4 residues pruned to eliminate duplicates Z: 18 3.625 1.683 0.531 0.108 0.471 0.412 CB 1.192 Z: 15 11.184 1.767 0.223 0.803 0.857 0.714 CB 1.238 10 residues pruned to eliminate duplicates Z: 11 13.908 1.988 0.525 0.854 0.900 0.800 O 1.190 9 residues pruned to eliminate duplicates Z: 9 6.554 1.906 0.411 0.649 0.875 0.750 CB 0.857 Z: 7 5.404 1.638 0.471 0.570 0.833 0.333 CB 1.027 Z: 23 17.237 1.912 0.610 0.666 0.909 0.409 CB 1.126 21 residues pruned to eliminate duplicates 6 1.931 1.571 -0.043 0.419 0.800 0.600 CB 0.782 ? Z: 10 3.924 1.783 0.666 0.293 0.556 0.444 N 0.999 10 residues pruned to eliminate duplicates Z: 14 11.379 1.794 0.108 0.753 0.923 0.615 CB 1.373 Z: 6 2.892 1.562 0.379 0.700 0.800 0.800 CB 0.626 Z: 7 5.862 1.763 0.339 0.696 0.833 0.833 CB 1.017 7 residues pruned to eliminate duplicates Z: 6 6.120 1.628 0.287 0.715 1.000 0.800 N 1.075 Z: 19 19.536 1.918 0.575 0.798 0.889 0.667 CB 1.320 19 residues pruned to eliminate duplicates Z: 8 7.361 1.973 0.581 0.494 0.714 0.714 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 5.414 1.736 0.583 0.409 0.667 0.667 CB 1.328 Z: 6 7.567 1.828 0.857 0.864 1.000 0.800 CB 0.730 Z: 14 7.360 1.987 0.285 0.448 0.769 0.462 CB 1.097 14 residues pruned to eliminate duplicates Z: 13 23.659 2.006 0.941 0.913 1.000 0.750 CB 1.241 17 residues pruned to eliminate duplicates Z: 6 3.151 1.480 0.467 0.325 0.800 0.400 CB 0.984 Z: 7 6.348 2.052 0.015 0.493 1.000 0.667 CB 1.253 Z: 11 5.084 1.755 0.391 0.863 0.900 0.600 CB 0.537 Z: 7 4.861 1.738 0.515 0.466 0.667 0.333 CB 1.170 Z: 11 2.775 1.683 0.446 0.187 0.500 0.100 CB 1.050 11 residues pruned to eliminate duplicates Z: 6 5.338 1.742 0.541 0.265 1.000 0.400 CB 1.163 Z: 8 5.055 1.903 0.131 0.318 0.714 0.429 CB 1.518 5 residues pruned to eliminate duplicates Z: 11 9.183 1.717 0.540 0.762 0.800 0.700 CB 1.088 Z: 14 8.388 1.826 0.358 0.646 0.846 0.538 CB 0.968 14 residues pruned to eliminate duplicates Z: 8 7.108 1.871 0.532 0.399 0.714 0.714 N 1.460 Z: 11 10.800 1.963 -0.011 0.843 1.000 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 14 14.930 1.757 0.657 0.698 0.846 0.692 CB 1.403 Z: 7 3.730 1.798 0.735 0.259 0.667 0.333 CB 0.964 Z: 11 7.567 1.959 0.509 0.375 0.700 0.500 CB 1.321 11 residues pruned to eliminate duplicates Z: 15 9.086 1.594 0.502 0.646 0.786 0.357 CB 1.126 14 residues pruned to eliminate duplicates Z: 8 12.593 2.090 0.336 0.748 0.857 0.714 O 1.593 8 residues pruned to eliminate duplicates Z: 17 19.444 1.790 0.521 0.791 1.000 0.688 CB 1.384 14 residues pruned to eliminate duplicates Z: 6 3.654 1.681 0.134 0.653 0.800 0.400 CB 0.929 Z: 9 2.122 1.624 -0.044 0.422 0.750 0.500 N 0.699 Z: 6 6.094 1.766 0.391 0.746 0.800 0.600 CB 1.113 Z: 6 3.085 1.390 0.859 0.477 0.600 0.400 N 0.911 Z: 8 8.010 1.824 0.693 0.462 0.857 0.286 CB 1.189 6 residues pruned to eliminate duplicates Z: 7 6.031 1.665 0.551 0.476 0.833 0.667 N 1.172 Z: 13 11.759 1.947 0.300 0.811 0.917 0.750 CB 1.116 13 residues pruned to eliminate duplicates Z: 7 12.423 1.973 0.398 0.816 0.833 0.667 CB 1.677 7 residues pruned to eliminate duplicates Z: 6 7.811 1.745 0.598 0.635 1.000 0.600 CB 1.104 Z: 6 9.179 1.754 0.458 0.862 1.000 1.000 N 1.178 9 residues pruned to eliminate duplicates Z: 14 5.596 1.839 0.219 0.457 0.769 0.538 CB 0.941 14 residues pruned to eliminate duplicates Z: 8 7.894 1.852 0.307 0.730 1.000 1.000 CB 1.002 7 residues pruned to eliminate duplicates Z: 22 7.983 1.790 0.171 0.644 0.857 0.714 CB 0.847 Z: 8 6.993 1.578 0.338 0.810 1.000 0.714 CB 0.955 Z: 12 12.573 1.582 0.313 0.845 1.000 0.818 CB 1.357 12 residues pruned to eliminate duplicates Z: 17 14.551 1.739 0.499 0.715 0.812 0.500 CB 1.414 17 residues pruned to eliminate duplicates Z: 8 4.280 1.845 0.279 0.308 0.714 0.429 CB 1.188 8 residues pruned to eliminate duplicates Z: 11 6.462 1.745 0.471 0.632 0.800 0.400 CB 0.879 8 residues pruned to eliminate duplicates Z: 7 5.719 1.652 0.468 0.632 0.833 0.667 CB 1.020 Z: 6 4.616 1.672 0.070 0.684 1.000 0.600 CB 0.974 Z: 6 2.317 1.617 0.315 0.731 0.600 0.600 O 0.660 4 residues pruned to eliminate duplicates Z: 9 11.870 1.970 0.553 0.832 0.875 0.875 CB 1.177 10 residues pruned to eliminate duplicates Z: 10 6.953 1.851 0.442 0.284 0.889 0.333 N 1.246 Z: 9 6.019 1.917 0.255 0.718 0.875 0.500 CB 0.830 Z: 13 5.203 1.651 0.601 0.317 0.667 0.417 CB 1.043 9 residues pruned to eliminate duplicates Z: 11 15.657 2.048 0.465 0.823 1.000 0.600 CB 1.247 12 residues pruned to eliminate duplicates Z: 8 5.055 1.780 0.509 0.551 0.571 0.286 CB 1.184 8 residues pruned to eliminate duplicates Z: 18 19.968 1.881 0.669 0.761 1.000 0.647 CB 1.224 18 residues pruned to eliminate duplicates Z: 6 4.442 1.622 0.456 0.556 1.000 0.600 N 0.796 Z: 6 3.763 1.904 0.197 0.381 0.800 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 14 4.544 1.618 0.488 0.263 0.615 0.538 CB 1.114 9 residues pruned to eliminate duplicates Z: 13 5.946 1.529 0.435 0.404 0.917 0.667 CB 0.944 Z: 8 6.477 1.845 0.235 0.426 0.857 0.571 CB 1.353 4 residues pruned to eliminate duplicates Z: 7 9.030 1.731 0.594 0.775 1.000 0.333 CB 1.048 Z: 8 2.443 1.587 -0.166 0.331 0.714 0.429 CB 1.175 Z: 11 8.190 2.087 0.041 0.405 0.900 0.400 CB 1.464 11 residues pruned to eliminate duplicates Z: 9 10.155 1.824 0.092 0.889 0.875 0.750 CB 1.483 11 residues pruned to eliminate duplicates Z: 9 3.224 1.648 0.275 0.107 0.625 0.250 N 1.430 Z: 14 8.218 2.030 0.370 0.741 0.769 0.615 CB 0.859 Z: 13 6.287 1.736 0.281 0.503 0.750 0.417 CB 1.085 Z: 10 4.026 1.670 0.268 0.237 0.889 0.667 CB 0.968 Z: 6 6.015 1.533 0.519 0.823 1.000 0.800 N 0.873 9 residues pruned to eliminate duplicates Z: 6 3.381 1.441 0.314 0.441 0.800 0.600 N 1.061 Z: 6 3.053 1.672 0.342 0.390 0.800 0.600 CB 0.854 Z: 10 3.507 1.712 0.097 0.355 0.556 0.556 N 1.311 10 residues pruned to eliminate duplicates Z: 7 2.091 1.671 0.555 0.138 0.500 0.167 CB 1.030 Z: 8 3.586 1.604 0.335 0.319 0.857 0.571 CB 0.901 Z: 10 3.769 1.558 0.395 0.401 0.667 0.333 CB 0.962 Z: 8 3.228 1.550 0.109 0.311 0.714 0.571 CB 1.225 Z: 10 4.409 1.575 0.279 0.272 0.778 0.444 CB 1.215 Z: 7 7.184 1.350 0.920 0.760 1.000 0.500 CB 0.898 Z: 6 2.286 1.597 -0.342 0.457 0.800 0.400 N 1.270 Z: 12 9.544 2.044 0.423 0.615 0.818 0.545 CB 1.084 12 residues pruned to eliminate duplicates Z: 10 4.685 1.507 0.374 0.357 0.778 0.333 O 1.131 Z: 6 4.755 1.551 0.467 0.581 1.000 0.400 CB 0.865 Z: 10 7.631 1.793 -0.007 0.784 1.000 0.667 CB 1.113 8 residues pruned to eliminate duplicates Z: 8 4.176 1.620 0.403 0.408 0.571 0.571 O 1.338 Z: 6 4.249 1.582 0.717 0.463 0.800 0.400 N 0.908 Z: 13 6.386 1.975 -0.015 0.326 0.833 0.417 CB 1.377 13 residues pruned to eliminate duplicates Z: 7 4.511 1.484 0.223 0.383 1.000 0.500 N 1.148 Z: 15 5.344 1.657 0.052 0.338 0.857 0.643 CB 1.141 Z: 11 5.800 1.679 0.347 0.811 1.000 0.700 CB 0.618 11 residues pruned to eliminate duplicates Z: 9 7.882 1.630 0.477 0.642 0.875 0.500 CB 1.159 9 residues pruned to eliminate duplicates Z: 9 10.421 1.840 0.348 0.850 1.000 0.750 O 1.100 14 residues pruned to eliminate duplicates Z: 9 5.314 1.618 0.218 0.716 0.875 0.875 CB 0.897 9 residues pruned to eliminate duplicates Z: 10 12.940 1.735 0.433 0.838 1.000 0.667 CB 1.296 10 residues pruned to eliminate duplicates Z: 7 11.278 1.789 0.207 0.904 1.000 1.000 N 1.519 7 residues pruned to eliminate duplicates Z: 8 5.576 1.825 0.235 0.660 0.857 0.714 CB 0.941 14 residues pruned to eliminate duplicates Z: 6 2.348 1.415 0.545 0.384 0.600 0.400 CB 0.906 Z: 11 13.062 1.861 0.332 0.822 1.000 0.600 CB 1.260 Z: 8 6.255 1.821 0.243 0.491 0.857 0.714 CB 1.229 8 residues pruned to eliminate duplicates Z: 7 2.885 1.322 1.114 0.242 0.667 0.333 CB 0.851 Z: 11 9.869 1.625 0.661 0.441 0.900 0.400 CB 1.366 Z: 7 3.458 1.587 1.036 0.430 0.667 0.500 CB 0.705 Z: 8 4.400 1.832 0.359 0.265 0.714 0.143 CB 1.222 Z: 9 4.938 1.600 0.649 0.331 0.750 0.375 CB 1.062 Z: 11 5.697 1.831 0.157 0.674 0.800 0.500 CB 0.906 11 residues pruned to eliminate duplicates Z: 7 5.080 1.445 0.827 0.544 0.667 0.333 N 1.129 Z: 17 19.144 1.925 0.628 0.779 0.875 0.500 CB 1.365 17 residues pruned to eliminate duplicates Z: 10 4.063 1.749 0.734 0.317 0.667 0.444 CB 0.820 10 residues pruned to eliminate duplicates Z: 12 3.273 1.573 0.100 0.464 0.636 0.545 CB 0.930 17 residues pruned to eliminate duplicates Z: 6 6.543 1.891 0.037 0.868 1.000 1.000 CB 1.091 7 residues pruned to eliminate duplicates Z: 8 9.443 1.643 0.683 0.709 1.000 0.857 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 9.216 1.763 0.391 0.858 1.000 0.833 CB 1.130 7 residues pruned to eliminate duplicates Z: 8 3.549 1.547 0.527 0.745 0.714 0.429 CB 0.639 Z: 9 5.054 1.554 0.435 0.496 0.750 0.625 CB 1.073 9 residues pruned to eliminate duplicates Z: 7 2.259 1.516 0.278 0.129 0.833 0.500 O 0.908 Z: 8 11.905 2.039 0.537 0.750 0.714 0.714 CB 1.609 7 residues pruned to eliminate duplicates Z: 11 9.015 1.829 0.377 0.540 1.000 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 9 7.114 1.822 0.586 0.594 0.750 0.500 CB 1.061 Z: 15 17.386 1.875 0.373 0.792 1.000 0.714 CB 1.397 15 residues pruned to eliminate duplicates Z: 13 9.758 1.880 0.012 0.853 1.000 0.750 CB 1.095 13 residues pruned to eliminate duplicates Z: 10 3.654 1.502 0.321 0.457 0.778 0.444 CB 0.825 Z: 15 7.950 1.809 0.366 0.421 0.857 0.571 CB 1.090 14 residues pruned to eliminate duplicates Z: 7 2.887 1.617 0.379 0.396 0.833 0.667 CB 0.708 Z: 10 12.913 1.481 0.878 0.831 1.000 0.889 N 1.163 11 residues pruned to eliminate duplicates Z: 6 3.133 1.527 0.203 0.431 0.800 0.400 N 1.024 Z: 7 8.637 1.926 0.766 0.634 0.833 0.667 CB 1.096 7 residues pruned to eliminate duplicates Z: 14 9.476 1.729 0.390 0.760 0.923 0.692 CB 0.940 13 residues pruned to eliminate duplicates 6 1.527 1.276 0.472 0.306 0.600 0.600 CB 0.751 ? Z: 6 3.775 1.547 -0.165 0.492 1.000 0.600 CB 1.318 Z: 30 19.758 1.872 0.751 0.728 0.862 0.448 CB 1.057 27 residues pruned to eliminate duplicates Z: 11 8.794 1.740 0.212 0.688 0.900 0.600 CB 1.233 11 residues pruned to eliminate duplicates Z: 8 7.353 1.664 0.272 0.725 1.000 0.714 CB 1.072 8 residues pruned to eliminate duplicates 7 1.427 1.564 -0.039 0.565 0.833 0.833 CB 0.437 ? Z: 6 5.546 1.534 0.101 0.694 1.000 0.800 O 1.230 Z: 13 9.639 1.927 0.360 0.579 0.833 0.583 CB 1.180 15 residues pruned to eliminate duplicates Z: 8 2.941 1.591 0.087 0.478 0.571 0.429 CB 1.150 Z: 6 3.524 1.512 0.420 0.626 1.000 0.800 CB 0.652 6 residues pruned to eliminate duplicates Z: 9 4.320 1.363 0.352 0.478 0.875 0.500 C 0.968 Z: 14 6.313 1.774 -0.002 0.902 1.000 1.000 CB 0.705 14 residues pruned to eliminate duplicates Z: 7 4.484 1.763 0.385 0.477 0.833 0.500 CB 0.921 Z: 8 4.491 1.772 0.120 0.384 0.857 0.714 CB 1.129 8 residues pruned to eliminate duplicates Z: 6 9.122 2.122 0.228 0.660 1.000 0.600 CB 1.350 8 residues pruned to eliminate duplicates Z: 8 6.778 1.566 0.473 0.457 0.857 0.714 N 1.355 5 residues pruned to eliminate duplicates Z: 8 7.273 1.819 0.514 0.465 0.714 0.429 N 1.447 8 residues pruned to eliminate duplicates Z: 7 6.292 1.622 0.333 0.643 1.000 0.500 CB 1.040 Z: 9 2.785 1.782 0.334 0.184 0.500 0.375 CB 1.210 6 1.872 1.393 0.641 0.378 0.600 0.400 CB 0.696 ? Z: 9 3.225 1.658 -0.057 0.266 0.875 0.250 CB 1.088 Z: 7 3.883 1.803 0.229 0.225 0.667 0.333 N 1.481 Z: 6 5.795 1.565 0.125 0.797 1.000 0.800 O 1.135 Z: 18 8.326 1.798 0.464 0.366 0.765 0.588 CB 1.159 18 residues pruned to eliminate duplicates Z: 17 16.890 2.040 0.476 0.787 0.875 0.562 CB 1.245 18 residues pruned to eliminate duplicates Z: 6 3.959 1.584 0.439 0.486 0.600 0.400 N 1.313 Z: 7 6.520 2.068 -0.112 0.666 1.000 0.667 CB 1.242 7 residues pruned to eliminate duplicates Z: 6 2.946 1.678 -0.048 0.805 0.800 0.600 N 0.790 6 residues pruned to eliminate duplicates Z: 7 5.131 1.717 0.019 0.507 1.000 0.667 CB 1.189 11 residues pruned to eliminate duplicates Z: 7 2.762 1.347 0.234 0.333 0.833 0.500 CB 0.977 Z: 14 7.105 1.755 0.698 0.367 0.615 0.385 N 1.239 15 residues pruned to eliminate duplicates Z: 6 3.750 1.479 0.240 0.630 1.000 0.600 CB 0.809 6 residues pruned to eliminate duplicates Z: 7 3.843 1.416 0.554 0.582 0.833 0.500 CB 0.791 Z: 6 2.151 1.356 0.796 0.372 0.600 0.600 CB 0.755 Z: 6 2.828 1.476 0.389 0.796 1.000 0.600 CB 0.476 Z: 11 4.516 1.442 0.793 0.231 0.800 0.400 N 0.945 Z: 7 4.289 1.548 0.546 0.407 1.000 0.667 N 0.807 Z: 8 7.192 1.628 0.697 0.656 0.714 0.571 N 1.191 8 residues pruned to eliminate duplicates Z: 8 7.390 1.509 0.020 0.804 1.000 0.857 N 1.391 Z: 6 3.164 1.445 0.386 0.392 0.800 0.600 O 0.990 Z: 8 3.984 1.631 0.487 0.210 0.714 0.571 O 1.224 8 residues pruned to eliminate duplicates Z: 11 7.506 1.697 0.140 0.567 1.000 0.600 CB 1.150 Z: 6 11.042 1.912 0.468 0.829 1.000 1.000 CB 1.323 Z: 6 5.367 1.424 0.593 0.458 1.000 0.400 CB 1.105 Z: 13 10.035 1.760 0.388 0.549 0.833 0.500 CB 1.356 11 residues pruned to eliminate duplicates Z: 6 4.863 1.285 0.697 0.790 1.000 1.000 O 0.773 Z: 7 2.961 1.887 0.379 0.282 0.667 0.333 N 0.891 Z: 6 2.204 1.787 0.226 0.370 0.800 0.000 CB 0.646 4 residues pruned to eliminate duplicates Z: 12 4.350 1.836 0.322 0.833 0.818 0.727 CB 0.496 12 residues pruned to eliminate duplicates Z: 9 7.530 1.629 0.620 0.417 0.875 0.375 CB 1.258 5 residues pruned to eliminate duplicates 9 1.849 1.660 0.254 0.407 0.875 0.750 CB 0.396 ? Z: 12 7.455 1.605 0.349 0.396 0.818 0.364 CB 1.417 12 residues pruned to eliminate duplicates Z: 6 3.762 1.427 0.810 0.257 0.800 0.400 C 1.076 Z: 11 4.928 1.590 0.550 0.319 0.700 0.200 CB 1.102 9 residues pruned to eliminate duplicates Z: 9 2.921 1.513 0.362 0.300 0.500 0.250 CB 1.253 6 residues pruned to eliminate duplicates Z: 7 2.120 1.618 0.969 0.112 0.500 0.167 CB 0.888 Z: 8 9.551 1.763 0.567 0.502 1.000 0.714 N 1.304 8 residues pruned to eliminate duplicates Z: 17 14.347 1.780 0.378 0.793 0.875 0.688 CB 1.292 17 residues pruned to eliminate duplicates 6 1.918 1.399 0.525 0.254 0.800 0.600 CB 0.667 ? Z: 6 3.492 1.482 0.664 0.291 0.600 0.600 CA 1.333 6 residues pruned to eliminate duplicates Z: 13 7.679 2.120 0.243 0.615 0.750 0.667 CB 1.006 14 residues pruned to eliminate duplicates Z: 7 3.228 1.807 0.204 0.083 0.833 0.333 CB 1.247 7 residues pruned to eliminate duplicates Z: 7 4.856 1.896 -0.119 0.480 1.000 0.167 N 1.210 7 residues pruned to eliminate duplicates Z: 8 6.532 1.645 0.364 0.642 0.857 0.571 N 1.124 8 residues pruned to eliminate duplicates Z: 6 4.944 1.827 0.786 0.295 0.800 0.400 CB 1.065 6 residues pruned to eliminate duplicates Z: 9 9.913 1.759 0.422 0.668 1.000 0.750 N 1.199 9 residues pruned to eliminate duplicates Z: 9 7.665 1.706 0.842 0.753 0.875 0.625 CB 0.787 Z: 8 3.891 1.473 0.232 0.389 0.857 0.429 O 1.062 Z: 7 4.585 1.458 0.440 0.377 1.000 0.667 N 1.018 Z: 12 5.312 1.939 0.086 0.357 0.818 0.455 CB 1.085 8 residues pruned to eliminate duplicates Z: 9 4.150 1.393 0.341 0.702 0.750 0.625 CB 0.871 Z: 6 3.075 1.303 0.922 0.382 0.600 0.600 C 1.038 7 residues pruned to eliminate duplicates 6 1.232 1.575 0.190 0.334 0.600 0.400 O 0.588 ? Z: 12 7.536 2.048 -0.062 0.375 1.000 0.455 CB 1.351 12 residues pruned to eliminate duplicates Z: 6 3.865 1.205 0.498 0.595 1.000 0.400 N 0.875 6 1.350 1.363 0.492 0.459 0.600 0.600 O 0.516 ? Z: 6 3.057 1.634 0.410 0.294 0.600 0.400 N 1.246 Z: 11 3.155 1.392 0.079 0.338 0.800 0.200 CB 0.990 Z: 7 2.772 1.178 0.538 0.756 0.667 0.667 CB 0.746 Z: 8 7.876 1.873 0.110 0.508 0.857 0.714 O 1.658 8 residues pruned to eliminate duplicates Z: 6 3.442 1.592 0.145 0.449 0.800 0.400 N 1.112 Z: 7 7.262 1.605 0.501 0.508 1.000 0.833 CB 1.221 6 1.778 1.484 -0.214 0.182 1.000 0.600 O 0.999 ? Z: 16 7.680 1.843 0.479 0.372 0.800 0.400 CB 1.042 22 residues pruned to eliminate duplicates Z: 6 5.780 1.479 0.357 0.731 1.000 0.600 N 1.047 Z: 17 9.269 1.875 0.319 0.345 0.812 0.500 CB 1.364 17 residues pruned to eliminate duplicates 6 1.798 1.344 -0.047 0.476 0.800 0.400 CB 0.804 ? Z: 13 12.783 1.664 0.383 0.817 1.000 0.833 CB 1.217 11 residues pruned to eliminate duplicates Z: 9 3.916 1.476 0.532 0.167 0.875 0.625 N 1.048 Z: 6 2.490 1.664 0.394 0.129 0.600 0.400 CB 1.273 Z: 6 3.736 1.153 0.710 0.676 1.000 1.000 CB 0.721 7 1.783 1.569 0.368 0.199 0.500 0.167 CB 0.971 ? Z: 9 3.014 1.380 0.403 0.247 0.750 0.750 CB 0.983 Z: 15 6.521 1.484 0.412 0.456 0.714 0.286 N 1.218 10 residues pruned to eliminate duplicates Z: 14 4.070 1.631 0.405 0.260 0.615 0.308 N 1.053 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.948 1.581 0.030 0.233 0.833 0.333 N 1.211 10 residues pruned to eliminate duplicates Z: 6 2.814 1.728 0.366 0.289 0.600 0.400 CB 1.126 Z: 18 12.626 1.896 0.323 0.728 0.882 0.353 CB 1.127 18 residues pruned to eliminate duplicates Z: 20 16.806 1.883 0.326 0.727 0.947 0.526 CB 1.329 19 residues pruned to eliminate duplicates Z: 13 14.153 1.962 0.315 0.734 0.833 0.500 O 1.540 13 residues pruned to eliminate duplicates Z: 18 16.829 1.990 0.444 0.625 0.882 0.529 CB 1.431 18 residues pruned to eliminate duplicates Z: 16 15.742 1.943 0.436 0.586 1.000 0.533 CB 1.341 16 residues pruned to eliminate duplicates Z: 12 19.353 2.022 0.580 0.762 0.909 0.636 N 1.592 12 residues pruned to eliminate duplicates Z: 12 16.698 2.074 0.493 0.681 0.909 0.455 N 1.514 12 residues pruned to eliminate duplicates Z: 14 15.236 2.070 0.397 0.525 0.923 0.538 CB 1.545 14 residues pruned to eliminate duplicates Z: 17 14.200 1.959 0.553 0.512 0.812 0.625 CB 1.419 17 residues pruned to eliminate duplicates Z: 19 13.056 1.835 0.353 0.550 0.889 0.500 CB 1.328 19 residues pruned to eliminate duplicates Z: 15 15.930 1.919 0.477 0.712 0.857 0.571 CB 1.446 15 residues pruned to eliminate duplicates Z: 20 18.047 1.943 0.609 0.688 0.842 0.526 CB 1.324 20 residues pruned to eliminate duplicates Z: 18 19.545 1.941 0.557 0.831 0.941 0.765 CB 1.252 18 residues pruned to eliminate duplicates Z: 17 16.532 1.974 0.524 0.710 0.875 0.688 CB 1.297 17 residues pruned to eliminate duplicates Z: 17 20.402 1.981 0.738 0.764 0.938 0.375 CB 1.250 17 residues pruned to eliminate duplicates Z: 8 4.432 1.756 0.333 0.400 0.714 0.286 CB 1.114 8 residues pruned to eliminate duplicates Z: 11 9.445 1.815 0.570 0.682 0.800 0.600 CB 1.108 11 residues pruned to eliminate duplicates Z: 10 7.061 1.877 0.720 0.666 0.889 0.556 CB 0.703 6 residues pruned to eliminate duplicates Z: 10 8.565 1.786 0.932 0.883 0.889 0.778 CB 0.673 10 residues pruned to eliminate duplicates Z: 7 10.728 1.936 0.748 0.829 1.000 0.500 CB 0.974 10 residues pruned to eliminate duplicates Z: 9 12.013 1.787 0.702 0.865 1.000 0.750 CB 1.023 5 residues pruned to eliminate duplicates Z: 6 2.889 1.741 -0.179 0.493 1.000 0.600 CB 0.910 Z: 8 2.389 1.184 1.094 0.341 0.571 0.571 O 0.757 Z: 6 4.868 1.651 0.348 0.458 0.800 0.800 CB 1.276 Z: 9 4.347 1.482 0.769 0.685 0.625 0.625 CB 0.792 4 residues pruned to eliminate duplicates Z: 6 5.585 1.628 0.267 0.821 1.000 0.600 CB 0.917 5 residues pruned to eliminate duplicates Z: 9 9.749 2.052 0.682 0.825 0.750 0.500 CB 1.006 11 residues pruned to eliminate duplicates Z: 8 12.073 2.183 0.477 0.872 0.857 0.571 CB 1.203 8 residues pruned to eliminate duplicates Z: 8 16.353 2.124 0.823 0.846 1.000 0.714 CB 1.185 7 residues pruned to eliminate duplicates Z: 7 14.426 2.130 0.743 0.837 1.000 1.000 CB 1.187 7 residues pruned to eliminate duplicates Z: 8 7.141 1.818 0.448 0.649 0.857 0.429 CB 1.041 8 residues pruned to eliminate duplicates Z: 7 7.911 2.043 0.602 0.744 0.833 0.833 CB 0.952 7 residues pruned to eliminate duplicates Z: 10 12.844 2.016 0.559 0.775 0.889 0.667 CB 1.202 10 residues pruned to eliminate duplicates Z: 7 14.970 2.117 0.655 0.867 1.000 0.833 CB 1.276 8 residues pruned to eliminate duplicates Z: 8 5.416 1.676 0.338 0.418 0.857 0.286 N 1.160 7 residues pruned to eliminate duplicates Z: 6 5.892 1.680 0.126 0.705 1.000 0.400 N 1.155 6 residues pruned to eliminate duplicates Z: 6 6.220 1.962 0.421 0.473 0.800 0.400 CB 1.281 6 residues pruned to eliminate duplicates Z: 9 5.503 1.772 0.108 0.628 0.875 0.375 CB 1.004 7 residues pruned to eliminate duplicates Z: 8 6.128 1.659 0.024 0.673 1.000 0.857 CB 1.163 8 residues pruned to eliminate duplicates Z: 13 4.847 1.597 0.517 0.320 0.750 0.333 CB 0.939 13 residues pruned to eliminate duplicates Z: 8 2.790 1.480 0.677 0.266 0.571 0.143 CB 0.971 7 residues pruned to eliminate duplicates Z: 9 6.907 1.486 0.359 0.667 0.875 0.750 CB 1.184 9 residues pruned to eliminate duplicates Z: 8 5.228 1.451 0.492 0.687 0.714 0.571 CB 1.076 8 residues pruned to eliminate duplicates Z: 8 7.914 1.512 0.472 0.614 1.000 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 8 6.937 1.438 0.263 0.734 1.000 0.429 N 1.170 8 residues pruned to eliminate duplicates Z: 6 6.136 1.566 0.449 0.797 1.000 1.000 CB 0.932 7 residues pruned to eliminate duplicates Z: 9 3.876 1.372 0.466 0.440 0.875 0.500 CB 0.828 7 1.931 1.713 0.047 0.386 0.833 0.167 CB 0.595 ? Z: 13 10.848 1.934 0.059 0.672 1.000 0.833 CB 1.305 16 residues pruned to eliminate duplicates Z: 14 12.646 1.839 0.251 0.761 1.000 0.769 CB 1.208 11 residues pruned to eliminate duplicates Z: 12 10.548 1.860 0.593 0.704 0.727 0.455 CB 1.225 12 residues pruned to eliminate duplicates Z: 25 7.928 1.862 0.192 0.336 0.667 0.375 CB 1.309 25 residues pruned to eliminate duplicates Z: 10 12.187 1.932 0.402 0.630 0.889 0.333 CB 1.493 10 residues pruned to eliminate duplicates Z: 12 8.623 1.839 0.579 0.369 0.818 0.455 CB 1.259 12 residues pruned to eliminate duplicates Z: 20 12.430 1.994 0.329 0.545 0.895 0.421 CB 1.151 20 residues pruned to eliminate duplicates Z: 25 8.568 1.914 0.260 0.439 0.750 0.375 CB 1.030 22 residues pruned to eliminate duplicates Z: 15 12.595 1.674 0.505 0.717 0.929 0.500 CB 1.182 15 residues pruned to eliminate duplicates Z: 17 13.350 1.714 0.467 0.759 0.875 0.562 CB 1.204 16 residues pruned to eliminate duplicates Z: 14 13.388 1.811 0.398 0.802 0.923 0.615 CB 1.220 14 residues pruned to eliminate duplicates Z: 14 12.824 1.783 0.380 0.811 0.923 0.615 CB 1.194 14 residues pruned to eliminate duplicates Z: 10 7.842 1.830 0.448 0.810 0.889 0.778 CB 0.847 10 residues pruned to eliminate duplicates Z: 7 3.473 1.531 0.427 0.498 0.833 0.500 CB 0.781 7 residues pruned to eliminate duplicates Z: 6 3.087 1.339 0.527 0.483 1.000 0.600 O 0.687 Z: 6 2.870 1.251 0.854 0.459 1.000 0.800 O 0.577 6 residues pruned to eliminate duplicates Z: 7 5.657 1.391 0.735 0.560 1.000 0.667 O 0.903 6 residues pruned to eliminate duplicates Z: 7 3.620 1.369 0.563 0.513 0.667 0.167 N 1.023 7 residues pruned to eliminate duplicates Z: 9 6.008 1.786 0.344 0.445 0.875 0.125 CB 1.070 8 residues pruned to eliminate duplicates Z: 7 3.175 1.513 0.570 0.281 0.667 0.167 CB 1.049 7 residues pruned to eliminate duplicates Z: 8 5.608 1.790 0.446 0.560 0.857 0.286 CB 0.901 8 residues pruned to eliminate duplicates Z: 6 4.966 1.821 0.481 0.266 0.800 0.400 CB 1.343 6 residues pruned to eliminate duplicates Z: 6 6.427 1.870 0.648 0.290 0.800 0.400 N 1.476 6 residues pruned to eliminate duplicates Z: 11 8.691 1.641 0.607 0.337 1.000 0.500 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 4.621 1.492 0.069 0.605 1.000 0.333 O 1.070 7 residues pruned to eliminate duplicates Z: 14 6.102 1.611 0.269 0.313 0.846 0.385 CB 1.203 13 residues pruned to eliminate duplicates Z: 7 5.937 1.579 0.639 0.729 0.667 0.000 O 1.143 Z: 8 6.493 1.601 0.515 0.486 0.857 0.286 N 1.197 5 residues pruned to eliminate duplicates Z: 6 3.334 1.558 0.818 0.481 0.600 0.400 N 0.894 6 residues pruned to eliminate duplicates Z: 15 7.631 1.739 0.316 0.440 0.786 0.429 CB 1.207 18 residues pruned to eliminate duplicates Z: 6 3.400 1.613 -0.318 0.460 1.000 0.400 N 1.440 6 residues pruned to eliminate duplicates Z: 8 4.995 1.851 0.010 0.432 1.000 1.000 CB 1.084 8 residues pruned to eliminate duplicates Z: 7 5.549 2.051 -0.131 0.435 1.000 1.000 CB 1.360 7 residues pruned to eliminate duplicates Z: 9 6.589 1.839 -0.033 0.541 1.000 0.750 CB 1.259 9 residues pruned to eliminate duplicates Z: 9 7.364 1.843 0.632 0.466 0.625 0.250 N 1.434 16 residues pruned to eliminate duplicates Z: 12 15.451 1.999 0.388 0.843 1.000 0.727 CB 1.249 13 residues pruned to eliminate duplicates Z: 12 11.244 1.889 0.488 0.761 0.909 0.727 CB 1.052 12 residues pruned to eliminate duplicates Z: 11 11.762 1.935 0.402 0.750 0.900 0.600 CB 1.220 11 residues pruned to eliminate duplicates Z: 12 14.851 1.732 0.588 0.763 1.000 0.727 CB 1.289 12 residues pruned to eliminate duplicates Z: 14 13.681 1.950 0.401 0.759 0.923 0.769 CB 1.195 14 residues pruned to eliminate duplicates Z: 17 12.433 1.861 0.339 0.670 0.938 0.625 CB 1.137 17 residues pruned to eliminate duplicates Z: 16 13.074 1.882 0.425 0.689 0.933 0.600 CB 1.134 14 residues pruned to eliminate duplicates Z: 12 17.964 2.032 0.421 0.822 1.000 0.727 CB 1.418 12 residues pruned to eliminate duplicates Z: 14 18.136 2.026 0.502 0.787 1.000 0.769 CB 1.285 16 residues pruned to eliminate duplicates Z: 16 8.484 1.763 0.376 0.486 0.867 0.467 CB 1.057 16 residues pruned to eliminate duplicates Z: 16 13.129 1.912 0.385 0.693 1.000 0.800 CB 1.073 16 residues pruned to eliminate duplicates Z: 15 15.283 1.890 0.571 0.759 1.000 0.857 CB 1.092 15 residues pruned to eliminate duplicates 6 0.879 1.436 0.591 0.226 0.800 0.000 N 0.296 ? Z: 20 14.217 1.798 0.511 0.597 0.895 0.684 CB 1.222 19 residues pruned to eliminate duplicates Z: 13 17.739 1.878 0.873 0.813 1.000 0.417 CB 1.109 13 residues pruned to eliminate duplicates Z: 18 10.255 1.871 0.467 0.562 0.706 0.647 CB 1.208 18 residues pruned to eliminate duplicates Z: 12 9.199 1.925 0.404 0.602 0.818 0.636 CB 1.138 15 residues pruned to eliminate duplicates Z: 12 14.465 1.828 0.852 0.771 0.909 0.727 CB 1.115 12 residues pruned to eliminate duplicates Z: 19 16.382 1.879 0.473 0.732 0.833 0.500 CB 1.358 17 residues pruned to eliminate duplicates Z: 13 16.149 1.988 0.341 0.885 1.000 0.917 CB 1.262 13 residues pruned to eliminate duplicates Z: 29 18.952 1.873 0.429 0.657 0.929 0.714 CB 1.245 29 residues pruned to eliminate duplicates Z: 13 18.132 2.022 0.665 0.749 0.917 0.667 CB 1.358 13 residues pruned to eliminate duplicates Z: 14 17.606 1.940 0.909 0.765 0.769 0.692 CB 1.355 14 residues pruned to eliminate duplicates Z: 18 11.640 1.807 0.719 0.494 0.765 0.294 CB 1.195 18 residues pruned to eliminate duplicates Z: 20 14.818 1.878 0.552 0.666 0.842 0.421 CB 1.188 20 residues pruned to eliminate duplicates Z: 23 13.892 1.821 0.602 0.564 0.864 0.455 CB 1.105 23 residues pruned to eliminate duplicates Z: 22 17.840 1.815 0.813 0.566 0.857 0.476 CB 1.295 22 residues pruned to eliminate duplicates Z: 8 2.983 1.682 0.430 0.202 0.714 0.429 O 0.934 8 residues pruned to eliminate duplicates Z: 15 17.645 1.845 1.000 0.625 0.857 0.429 CB 1.326 15 residues pruned to eliminate duplicates Z: 16 6.675 1.748 0.340 0.582 0.800 0.533 CB 0.850 16 residues pruned to eliminate duplicates Z: 12 10.784 1.865 0.554 0.629 0.818 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 9 7.533 1.677 0.455 0.579 1.000 0.750 CB 1.012 9 residues pruned to eliminate duplicates Z: 12 12.992 1.872 0.494 0.697 0.909 0.545 CB 1.286 11 residues pruned to eliminate duplicates Z: 7 4.338 1.305 0.705 0.404 0.833 0.500 N 1.056 7 residues pruned to eliminate duplicates Z: 11 14.453 1.889 0.465 0.747 1.000 0.800 CB 1.324 11 residues pruned to eliminate duplicates Z: 15 10.316 1.733 0.629 0.607 0.786 0.714 CB 1.122 15 residues pruned to eliminate duplicates Z: 11 12.690 1.954 0.542 0.690 0.900 0.800 CB 1.244 11 residues pruned to eliminate duplicates Z: 24 11.164 1.719 0.586 0.397 0.783 0.565 CB 1.216 24 residues pruned to eliminate duplicates Z: 10 5.131 1.593 0.155 0.405 0.889 0.556 CB 1.156 Z: 6 2.312 1.339 0.544 0.240 0.800 0.600 N 0.845 6 residues pruned to eliminate duplicates Z: 13 8.088 1.708 0.275 0.410 0.917 0.417 CB 1.285 7 residues pruned to eliminate duplicates Z: 6 3.100 1.561 0.232 0.499 0.800 0.400 CB 0.901 6 residues pruned to eliminate duplicates Z: 12 6.103 1.735 0.104 0.386 0.818 0.364 CB 1.326 12 residues pruned to eliminate duplicates Z: 12 7.362 1.760 0.209 0.408 0.818 0.182 CB 1.405 12 residues pruned to eliminate duplicates Z: 26 9.016 1.724 0.258 0.315 0.760 0.480 N 1.343 30 residues pruned to eliminate duplicates Z: 7 3.332 1.722 0.563 0.219 0.833 0.500 CB 0.843 7 residues pruned to eliminate duplicates Z: 9 12.766 2.086 0.521 0.538 0.875 0.625 CB 1.566 39 residues pruned to eliminate duplicates Z: 7 5.447 1.587 0.495 0.487 1.000 0.833 O 0.949 7 residues pruned to eliminate duplicates Z: 20 8.953 1.807 0.425 0.384 0.789 0.421 CB 1.143 20 residues pruned to eliminate duplicates Z: 6 5.926 1.768 -0.123 0.773 1.000 0.800 CB 1.343 Z: 8 8.074 1.625 0.418 0.728 0.857 0.714 CB 1.258 6 residues pruned to eliminate duplicates Z: 8 13.061 1.650 0.730 0.764 1.000 0.571 O 1.368 8 residues pruned to eliminate duplicates Z: 13 13.843 1.744 0.346 0.843 1.000 0.667 CB 1.267 6 residues pruned to eliminate duplicates Z: 16 12.008 1.744 0.323 0.812 1.000 0.733 CB 1.024 16 residues pruned to eliminate duplicates Z: 19 13.838 1.925 0.450 0.591 0.889 0.556 CB 1.205 32 residues pruned to eliminate duplicates Z: 8 8.871 1.755 0.543 0.871 1.000 0.857 CB 0.904 8 residues pruned to eliminate duplicates Z: 9 5.339 1.707 0.173 0.559 0.750 0.750 CB 1.186 7 residues pruned to eliminate duplicates Z: 10 6.738 1.715 0.272 0.847 0.889 0.667 CB 0.860 10 residues pruned to eliminate duplicates Z: 7 3.070 1.832 -0.036 0.436 0.667 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 6 5.235 2.028 -0.008 0.568 0.800 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 10 4.414 1.751 0.400 0.410 0.667 0.333 CB 0.990 8 residues pruned to eliminate duplicates Z: 16 11.619 1.761 0.408 0.702 0.933 0.400 CB 1.078 18 residues pruned to eliminate duplicates Z: 11 12.637 1.803 0.324 0.748 0.900 0.700 N 1.490 7 residues pruned to eliminate duplicates Z: 12 16.770 1.839 0.393 0.803 1.000 0.636 CB 1.514 19 residues pruned to eliminate duplicates Z: 9 15.642 1.840 0.492 0.810 1.000 0.875 O 1.538 9 residues pruned to eliminate duplicates Z: 10 15.583 1.873 0.476 0.743 1.000 0.667 N 1.511 11 residues pruned to eliminate duplicates Z: 11 9.650 1.800 0.240 0.711 0.800 0.500 N 1.412 11 residues pruned to eliminate duplicates Z: 8 11.138 2.069 0.189 0.683 1.000 0.571 CB 1.447 8 residues pruned to eliminate duplicates Z: 9 10.992 1.999 0.572 0.606 0.750 0.375 N 1.492 9 residues pruned to eliminate duplicates Z: 8 10.986 2.081 0.159 0.664 1.000 0.571 CB 1.479 8 residues pruned to eliminate duplicates Z: 9 13.831 1.848 0.661 0.701 1.000 0.500 N 1.327 9 residues pruned to eliminate duplicates Z: 11 8.711 1.885 0.518 0.457 0.900 0.500 N 1.117 11 residues pruned to eliminate duplicates Z: 8 7.037 1.957 0.502 0.624 1.000 0.286 CB 0.805 8 residues pruned to eliminate duplicates Z: 15 9.774 2.003 0.269 0.466 0.786 0.643 CB 1.354 15 residues pruned to eliminate duplicates Z: 10 11.318 2.004 0.596 0.854 0.889 0.778 CB 0.980 10 residues pruned to eliminate duplicates Z: 15 12.822 2.026 0.376 0.690 0.786 0.500 CB 1.314 11 residues pruned to eliminate duplicates Z: 12 17.020 2.085 0.603 0.857 0.909 0.545 CB 1.244 15 residues pruned to eliminate duplicates Z: 14 17.375 2.063 0.522 0.838 0.923 0.538 CB 1.243 14 residues pruned to eliminate duplicates Z: 14 11.828 2.014 0.486 0.843 0.692 0.538 CB 1.179 14 residues pruned to eliminate duplicates Z: 15 12.899 2.098 0.547 0.597 0.786 0.571 CB 1.233 15 residues pruned to eliminate duplicates Z: 11 5.923 2.000 0.577 0.425 0.600 0.300 CB 1.070 10 residues pruned to eliminate duplicates Z: 15 17.534 2.093 0.658 0.779 0.786 0.571 CB 1.344 14 residues pruned to eliminate duplicates Z: 15 14.480 2.100 0.441 0.733 0.786 0.500 CB 1.320 15 residues pruned to eliminate duplicates Z: 21 8.968 1.963 0.089 0.475 0.750 0.450 CB 1.282 20 residues pruned to eliminate duplicates Z: 6 4.455 1.481 0.803 0.458 0.800 0.400 CB 0.974 6 residues pruned to eliminate duplicates Z: 9 4.266 1.820 0.471 0.306 0.625 0.500 CB 1.119 9 residues pruned to eliminate duplicates Z: 6 4.092 1.877 0.574 0.394 0.600 0.400 CB 1.155 6 residues pruned to eliminate duplicates Z: 9 4.530 1.799 0.232 0.347 0.750 0.625 CB 1.138 11 residues pruned to eliminate duplicates Z: 9 4.387 1.567 0.430 0.429 0.625 0.375 CB 1.192 9 residues pruned to eliminate duplicates Z: 16 7.928 1.922 0.017 0.427 0.867 0.467 CB 1.304 16 residues pruned to eliminate duplicates Z: 12 9.190 2.115 -0.012 0.449 0.909 0.364 CB 1.537 12 residues pruned to eliminate duplicates Z: 15 10.071 1.958 0.022 0.485 1.000 0.571 CB 1.365 19 residues pruned to eliminate duplicates Z: 6 5.501 2.015 -0.128 0.396 1.000 0.600 CB 1.564 6 residues pruned to eliminate duplicates Z: 13 8.014 2.010 0.002 0.366 0.833 0.333 CB 1.593 13 residues pruned to eliminate duplicates Z: 9 9.895 2.150 -0.050 0.493 1.000 0.625 CB 1.726 9 residues pruned to eliminate duplicates Z: 13 9.863 2.022 0.073 0.442 0.917 0.417 CB 1.520 13 residues pruned to eliminate duplicates Z: 13 8.560 1.980 -0.023 0.503 0.917 0.583 CB 1.389 12 residues pruned to eliminate duplicates Z: 8 10.458 1.957 0.620 0.441 0.857 0.571 N 1.547 9 residues pruned to eliminate duplicates Z: 6 10.260 1.972 0.637 0.649 0.800 0.600 CB 1.546 19 residues pruned to eliminate duplicates Z: 8 8.920 1.730 0.341 0.824 0.857 0.857 CB 1.281 8 residues pruned to eliminate duplicates Z: 7 5.363 1.892 0.363 0.770 0.667 0.500 CB 1.003 7 residues pruned to eliminate duplicates Z: 11 8.539 1.949 0.635 0.508 0.800 0.500 CB 1.050 11 residues pruned to eliminate duplicates Z: 8 10.410 1.799 0.359 0.849 1.000 0.714 CB 1.194 15 residues pruned to eliminate duplicates Z: 9 11.750 1.779 0.548 0.808 1.000 0.875 CB 1.154 9 residues pruned to eliminate duplicates Z: 11 9.073 1.783 0.233 0.680 0.900 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 16 8.185 1.760 0.366 0.441 0.800 0.400 CB 1.168 16 residues pruned to eliminate duplicates Z: 13 4.377 1.583 0.252 0.326 0.833 0.333 CB 0.927 Z: 8 2.136 1.272 0.310 0.316 0.714 0.286 N 0.831 5 residues pruned to eliminate duplicates Z: 6 2.004 1.782 -0.371 0.489 0.800 0.600 CB 1.010 5 residues pruned to eliminate duplicates Z: 6 5.063 1.583 0.083 0.611 0.800 0.200 C 1.486 4 residues pruned to eliminate duplicates Z: 9 7.337 1.787 0.355 0.383 0.875 0.375 CB 1.386 9 residues pruned to eliminate duplicates Z: 8 3.928 1.562 0.211 0.441 0.857 0.286 CB 0.973 8 residues pruned to eliminate duplicates Z: 7 3.161 1.559 0.371 0.247 0.833 0.167 CB 0.970 7 residues pruned to eliminate duplicates Z: 7 5.136 1.628 0.526 0.477 0.667 0.667 CB 1.296 Z: 10 9.808 1.667 0.447 0.730 1.000 0.556 CB 1.102 17 residues pruned to eliminate duplicates Z: 12 11.395 1.650 0.550 0.691 1.000 0.636 CB 1.128 11 residues pruned to eliminate duplicates Z: 9 10.246 1.631 0.671 0.732 1.000 0.625 CB 1.078 9 residues pruned to eliminate duplicates Z: 10 10.247 1.644 0.678 0.650 0.889 0.556 N 1.212 11 residues pruned to eliminate duplicates Z: 12 7.154 1.512 0.742 0.567 0.727 0.455 N 1.055 12 residues pruned to eliminate duplicates Z: 11 8.999 1.702 0.487 0.551 0.800 0.700 CB 1.338 11 residues pruned to eliminate duplicates Z: 11 12.880 1.725 0.668 0.603 0.900 0.500 CB 1.427 10 residues pruned to eliminate duplicates Z: 16 14.841 2.047 0.505 0.634 0.867 0.467 CB 1.265 18 residues pruned to eliminate duplicates Z: 16 9.952 1.900 0.415 0.737 0.800 0.600 CB 0.966 16 residues pruned to eliminate duplicates Z: 11 12.016 2.186 0.365 0.489 0.800 0.200 CB 1.609 11 residues pruned to eliminate duplicates Z: 14 12.468 2.061 0.266 0.528 0.923 0.538 CB 1.396 14 residues pruned to eliminate duplicates Z: 12 14.057 2.143 0.423 0.479 1.000 0.455 CB 1.420 13 residues pruned to eliminate duplicates Z: 16 15.454 2.030 0.566 0.684 0.933 0.667 CB 1.136 16 residues pruned to eliminate duplicates Z: 11 11.821 2.067 0.606 0.788 0.900 0.600 CB 0.971 11 residues pruned to eliminate duplicates Z: 16 17.489 1.960 0.822 0.755 0.933 0.667 CB 1.080 16 residues pruned to eliminate duplicates Z: 15 12.380 2.036 0.468 0.709 0.929 0.714 CB 0.986 15 residues pruned to eliminate duplicates Z: 16 16.543 2.136 0.391 0.675 1.000 0.667 CB 1.223 16 residues pruned to eliminate duplicates Z: 18 13.817 2.054 0.487 0.606 0.882 0.647 CB 1.124 18 residues pruned to eliminate duplicates Z: 15 16.369 2.047 0.595 0.756 1.000 0.643 CB 1.067 15 residues pruned to eliminate duplicates Z: 17 14.402 2.021 0.651 0.633 0.875 0.438 CB 1.088 17 residues pruned to eliminate duplicates Z: 12 4.858 1.647 0.242 0.264 0.727 0.273 N 1.288 9 residues pruned to eliminate duplicates Z: 12 13.182 1.904 0.335 0.802 1.000 0.636 CB 1.200 13 residues pruned to eliminate duplicates Z: 10 19.117 2.192 0.606 0.840 0.889 0.778 CB 1.520 11 residues pruned to eliminate duplicates Z: 7 12.145 2.105 0.479 0.878 0.833 0.500 CB 1.387 7 residues pruned to eliminate duplicates Z: 11 13.055 2.017 0.373 0.693 0.900 0.700 CB 1.388 11 residues pruned to eliminate duplicates Z: 10 12.971 1.993 0.660 0.790 0.889 0.778 CB 1.140 10 residues pruned to eliminate duplicates Z: 12 15.760 2.014 0.664 0.702 0.909 0.545 CB 1.297 12 residues pruned to eliminate duplicates Z: 10 18.799 2.175 0.549 0.850 1.000 0.778 CB 1.378 11 residues pruned to eliminate duplicates Z: 10 8.434 1.809 0.162 0.691 0.889 0.444 CB 1.263 10 residues pruned to eliminate duplicates Z: 18 19.177 1.830 0.461 0.776 0.941 0.588 CB 1.449 17 residues pruned to eliminate duplicates Z: 16 18.341 1.977 0.303 0.766 1.000 0.600 CB 1.452 16 residues pruned to eliminate duplicates Z: 16 16.878 1.860 0.580 0.540 0.933 0.400 CB 1.527 16 residues pruned to eliminate duplicates Z: 17 19.355 1.799 0.687 0.782 0.875 0.688 CB 1.421 17 residues pruned to eliminate duplicates Z: 10 6.512 1.695 0.248 0.530 0.778 0.222 N 1.281 10 residues pruned to eliminate duplicates Z: 16 16.487 1.880 0.414 0.760 0.867 0.400 CB 1.467 16 residues pruned to eliminate duplicates Z: 17 18.766 1.838 0.527 0.738 0.938 0.750 CB 1.440 17 residues pruned to eliminate duplicates Z: 22 18.229 1.851 0.457 0.651 0.905 0.524 CB 1.417 22 residues pruned to eliminate duplicates Z: 12 11.137 1.853 0.357 0.591 0.818 0.636 CB 1.495 13 residues pruned to eliminate duplicates Z: 16 11.962 1.668 0.428 0.738 0.800 0.333 N 1.310 16 residues pruned to eliminate duplicates Z: 19 15.680 1.839 0.644 0.603 0.889 0.389 CB 1.247 19 residues pruned to eliminate duplicates Z: 17 17.219 1.890 0.552 0.707 0.875 0.562 CB 1.389 17 residues pruned to eliminate duplicates Z: 12 11.560 1.679 0.663 0.621 0.909 0.636 N 1.225 12 residues pruned to eliminate duplicates Z: 18 15.525 1.888 0.437 0.699 0.882 0.647 CB 1.311 18 residues pruned to eliminate duplicates Z: 11 8.353 1.886 0.380 0.562 0.800 0.400 N 1.195 11 residues pruned to eliminate duplicates Z: 11 8.565 1.683 0.846 0.483 0.900 0.100 N 0.986 Z: 8 9.142 1.874 0.742 0.763 0.714 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 11 8.969 1.870 0.767 0.434 0.800 0.500 N 1.149 11 residues pruned to eliminate duplicates Z: 7 13.667 1.894 0.728 0.701 1.000 0.833 CB 1.420 7 residues pruned to eliminate duplicates Z: 21 14.913 1.988 0.360 0.473 0.900 0.600 CB 1.409 42 residues pruned to eliminate duplicates Z: 12 9.782 1.790 0.634 0.660 0.909 0.545 CB 0.956 12 residues pruned to eliminate duplicates Z: 12 7.469 1.918 0.348 0.517 0.818 0.636 N 1.047 12 residues pruned to eliminate duplicates Z: 7 2.327 1.768 -0.240 0.319 0.833 0.167 N 1.036 7 residues pruned to eliminate duplicates Z: 22 10.437 1.966 0.390 0.399 0.762 0.429 CB 1.217 22 residues pruned to eliminate duplicates Z: 11 7.984 2.057 0.344 0.331 0.900 0.500 CB 1.221 11 residues pruned to eliminate duplicates Z: 10 8.982 2.009 0.385 0.378 0.889 0.444 CB 1.380 10 residues pruned to eliminate duplicates Z: 13 6.249 2.016 0.429 0.242 0.583 0.167 CB 1.447 13 residues pruned to eliminate duplicates Z: 9 9.229 1.818 0.588 0.393 0.875 0.625 CB 1.447 9 residues pruned to eliminate duplicates Z: 8 15.237 2.204 0.545 0.698 1.000 0.857 CB 1.412 8 residues pruned to eliminate duplicates Z: 15 9.628 1.968 0.268 0.514 0.786 0.500 CB 1.295 15 residues pruned to eliminate duplicates Z: 14 13.276 2.046 0.396 0.496 0.923 0.615 CB 1.401 14 residues pruned to eliminate duplicates Z: 8 12.213 2.177 0.449 0.641 0.857 0.714 CB 1.496 8 residues pruned to eliminate duplicates Z: 8 4.389 1.813 0.206 0.422 0.714 0.143 CB 1.151 Z: 13 10.293 1.932 0.013 0.834 0.917 0.833 CB 1.241 21 residues pruned to eliminate duplicates Z: 18 10.500 1.855 0.138 0.595 0.882 0.529 CB 1.249 13 residues pruned to eliminate duplicates Z: 12 10.064 1.893 -0.001 0.794 0.909 0.727 CB 1.365 12 residues pruned to eliminate duplicates Z: 24 14.109 1.866 0.277 0.618 0.913 0.391 CB 1.209 23 residues pruned to eliminate duplicates Z: 12 10.184 2.001 -0.045 0.875 1.000 0.818 CB 1.168 12 residues pruned to eliminate duplicates Z: 12 12.005 1.955 0.381 0.586 0.818 0.545 N 1.508 12 residues pruned to eliminate duplicates Z: 19 14.220 1.944 0.497 0.554 0.778 0.444 N 1.405 19 residues pruned to eliminate duplicates Z: 14 7.161 1.760 0.359 0.460 0.769 0.308 CB 1.125 14 residues pruned to eliminate duplicates Z: 10 12.147 1.889 0.303 0.675 1.000 0.556 CB 1.400 10 residues pruned to eliminate duplicates Z: 14 10.174 1.706 0.531 0.579 0.846 0.462 N 1.183 14 residues pruned to eliminate duplicates Z: 12 9.637 1.787 0.398 0.588 0.818 0.364 CB 1.306 12 residues pruned to eliminate duplicates Z: 11 7.181 1.764 0.320 0.537 0.900 0.300 N 1.045 11 residues pruned to eliminate duplicates Z: 17 16.723 1.979 0.438 0.567 0.938 0.625 CB 1.469 17 residues pruned to eliminate duplicates Z: 15 9.819 1.816 0.209 0.487 0.857 0.571 N 1.414 15 residues pruned to eliminate duplicates Z: 23 14.719 1.885 0.254 0.594 0.955 0.500 CB 1.272 23 residues pruned to eliminate duplicates Z: 7 6.910 1.857 0.145 0.640 0.833 0.667 CB 1.396 6 residues pruned to eliminate duplicates Z: 6 11.846 1.830 0.629 0.867 1.000 0.800 CB 1.300 6 residues pruned to eliminate duplicates Z: 10 6.154 1.671 0.602 0.548 0.667 0.444 CB 1.097 8 residues pruned to eliminate duplicates Z: 7 7.361 1.813 0.347 0.809 1.000 0.833 CB 0.940 7 residues pruned to eliminate duplicates Z: 16 8.613 1.729 0.783 0.400 0.600 0.333 N 1.336 16 residues pruned to eliminate duplicates Z: 10 5.384 1.645 0.556 0.476 0.667 0.444 CB 1.077 7 residues pruned to eliminate duplicates 460 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 13 E: 8 F: 6 G: 6 H: 8 I: 6 J: 19 K: 11 L: 6 M: 13 N: 8 O: 9 P: 8 Q: 28 R: 7 S: 13 T: 18 U: 13 V: 31 W: 32 X: 11 Y: 15 Z: 8 Z: 16 Z: 12 Z: 9 Z: 13 Z: 15 Z: 10 Z: 17 Z: 24 Z: 28 CC for partial structure against native data = 17.63 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.496, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.619, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4273 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 920 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.542 1.749 0.674 0.785 0.900 0.600 O 1.358 B: 9 4.667 1.857 0.132 0.378 0.750 0.250 CB 1.192 C: 8 9.639 1.919 0.374 0.835 1.000 0.857 CB 1.035 D: 9 9.445 1.707 0.124 0.867 1.000 1.000 CB 1.274 9 residues pruned to eliminate duplicates E: 11 11.952 1.981 0.457 0.532 0.700 0.500 N 1.812 F: 8 16.836 2.065 0.352 0.814 1.000 0.714 N 1.735 8 residues pruned to eliminate duplicates G: 33 13.623 1.856 0.396 0.393 0.844 0.344 CB 1.234 11 residues pruned to eliminate duplicates H: 10 17.618 1.764 0.797 0.818 1.000 0.556 CB 1.405 11 residues pruned to eliminate duplicates I: 18 12.109 1.915 0.443 0.393 0.882 0.412 CB 1.349 18 residues pruned to eliminate duplicates J: 18 21.250 1.988 0.460 0.825 0.941 0.706 CB 1.424 K: 6 4.283 1.852 0.138 0.483 0.800 0.600 CB 1.156 L: 9 9.197 1.971 0.569 0.874 0.875 0.875 CB 0.875 M: 8 11.967 1.755 0.681 0.793 1.000 0.429 CB 1.186 N: 9 14.595 1.844 0.621 0.721 1.000 0.500 CB 1.414 9 residues pruned to eliminate duplicates O: 12 23.504 2.013 0.672 0.887 1.000 0.818 O 1.517 P: 10 7.336 1.827 0.268 0.683 0.889 0.778 CB 1.004 Q: 11 10.027 1.953 0.008 0.787 0.900 0.700 O 1.389 11 residues pruned to eliminate duplicates R: 19 19.974 1.834 0.564 0.776 1.000 0.667 CB 1.287 17 residues pruned to eliminate duplicates S: 9 15.093 1.912 0.832 0.860 1.000 0.875 CB 1.120 9 residues pruned to eliminate duplicates T: 15 18.749 1.924 0.567 0.766 0.857 0.643 CB 1.532 15 residues pruned to eliminate duplicates U: 7 6.617 1.939 0.549 0.554 0.667 0.500 N 1.281 V: 23 12.556 1.785 0.576 0.444 0.818 0.409 CB 1.233 W: 8 3.382 1.633 0.399 0.464 0.857 0.571 CB 0.677 7 residues pruned to eliminate duplicates X: 25 14.577 1.983 0.322 0.531 0.792 0.500 CB 1.390 7 residues pruned to eliminate duplicates Y: 9 9.543 2.150 -0.008 0.493 1.000 0.625 CB 1.594 Z: 14 11.978 1.916 0.454 0.561 0.846 0.385 CB 1.328 13 residues pruned to eliminate duplicates Z: 11 6.694 1.824 0.054 0.820 0.900 0.600 CB 0.927 Z: 8 4.053 1.592 0.188 0.403 0.714 0.429 C 1.257 Z: 11 7.612 1.558 0.963 0.597 0.600 0.400 N 1.196 Z: 7 12.690 1.915 0.552 0.862 0.833 0.500 N 1.535 Z: 17 21.741 2.020 0.453 0.790 1.000 0.625 CB 1.436 18 residues pruned to eliminate duplicates Z: 6 7.627 1.777 0.516 0.557 1.000 0.600 N 1.198 Z: 6 10.423 1.914 0.318 0.825 1.000 0.800 CB 1.395 Z: 9 9.757 1.651 0.444 0.773 0.875 0.625 CB 1.300 Z: 17 19.959 1.898 0.453 0.793 1.000 0.625 CB 1.400 16 residues pruned to eliminate duplicates Z: 11 3.126 1.863 0.174 0.245 0.700 0.400 CB 0.866 Z: 14 12.232 1.854 0.073 0.807 0.923 0.538 CB 1.414 11 residues pruned to eliminate duplicates Z: 12 9.289 1.827 0.848 0.640 0.727 0.545 CB 1.000 8 residues pruned to eliminate duplicates Z: 11 14.414 1.942 0.323 0.870 1.000 0.900 CB 1.295 11 residues pruned to eliminate duplicates Z: 6 7.713 2.066 0.564 0.793 0.800 0.800 CB 1.031 6 residues pruned to eliminate duplicates Z: 11 4.117 1.490 0.237 0.385 0.900 0.400 CB 0.887 Z: 11 3.857 1.443 0.613 0.302 0.700 0.400 CB 0.934 2 residues pruned to eliminate duplicates Z: 11 2.586 1.690 0.300 0.293 0.700 0.700 CB 0.671 Z: 11 12.456 1.892 0.234 0.875 1.000 0.900 CB 1.227 5 residues pruned to eliminate duplicates Z: 8 7.306 1.617 0.350 0.769 1.000 0.571 N 0.997 Z: 8 7.863 1.678 0.926 0.811 0.857 0.429 N 0.818 8 residues pruned to eliminate duplicates Z: 8 8.777 1.759 0.532 0.543 0.857 0.571 CB 1.378 Z: 7 5.303 1.718 0.851 0.368 0.667 0.667 CB 1.176 Z: 15 12.269 1.650 0.454 0.806 0.929 0.500 CB 1.126 12 residues pruned to eliminate duplicates Z: 6 7.198 1.809 0.531 0.472 0.800 0.600 CB 1.495 7 residues pruned to eliminate duplicates Z: 7 5.993 1.485 0.430 0.586 0.833 0.667 O 1.274 Z: 8 5.853 1.568 0.648 0.741 0.571 0.571 O 1.207 Z: 7 7.337 1.724 0.559 0.641 1.000 0.500 CB 0.977 Z: 11 6.489 1.647 0.629 0.779 0.900 0.500 CB 0.665 Z: 10 13.402 1.835 0.393 0.764 0.889 0.556 N 1.556 8 residues pruned to eliminate duplicates Z: 6 4.983 1.863 0.170 0.698 1.000 0.400 CB 0.854 Z: 7 4.078 1.995 0.400 0.870 1.000 0.667 CB 0.435 Z: 9 9.094 1.682 1.072 0.634 0.750 0.500 CB 1.085 Z: 7 3.393 1.585 0.362 0.400 1.000 0.500 CB 0.712 Z: 8 6.734 1.704 0.837 0.706 0.714 0.571 CB 0.943 8 residues pruned to eliminate duplicates Z: 8 3.436 1.756 0.091 0.709 0.571 0.571 CB 0.981 Z: 8 6.049 1.669 0.189 0.823 0.857 0.571 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 5.090 1.716 0.154 0.359 1.000 0.400 CB 1.338 Z: 10 8.176 1.904 0.101 0.815 0.778 0.667 CB 1.271 19 residues pruned to eliminate duplicates Z: 12 7.994 1.748 0.301 0.665 0.636 0.545 O 1.429 12 residues pruned to eliminate duplicates Z: 10 6.280 1.836 0.179 0.753 1.000 0.444 CB 0.771 Z: 8 11.227 2.064 0.508 0.843 0.857 0.857 CB 1.184 9 residues pruned to eliminate duplicates Z: 7 2.429 1.352 0.403 0.405 0.833 0.333 O 0.693 Z: 12 14.209 2.003 0.094 0.915 1.000 0.818 CB 1.382 13 residues pruned to eliminate duplicates 7 1.888 1.217 0.549 0.369 0.667 0.333 N 0.706 ? Z: 9 4.141 1.691 0.164 0.345 0.750 0.375 CB 1.174 Z: 11 9.036 1.825 0.577 0.809 1.000 0.900 CB 0.758 Z: 6 4.400 1.740 0.365 0.515 0.800 0.600 CB 1.020 6 residues pruned to eliminate duplicates Z: 16 9.297 1.848 0.354 0.400 0.867 0.533 CB 1.230 Z: 8 11.147 1.864 0.505 0.678 0.857 0.714 CB 1.486 8 residues pruned to eliminate duplicates Z: 6 2.705 1.719 0.226 0.297 0.600 0.200 CB 1.201 Z: 8 7.175 1.722 0.470 0.761 0.714 0.571 CB 1.190 Z: 15 8.592 1.777 0.473 0.819 0.857 0.786 CB 0.776 Z: 10 4.171 1.573 0.473 0.372 0.667 0.444 N 1.033 Z: 16 6.928 1.588 0.494 0.729 0.800 0.533 CB 0.767 11 residues pruned to eliminate duplicates Z: 10 7.035 2.034 0.354 0.784 0.667 0.667 CB 0.994 Z: 6 2.830 1.375 0.609 0.295 1.000 0.600 CB 0.720 Z: 17 15.929 1.866 0.346 0.803 0.938 0.688 CB 1.298 Z: 6 5.049 1.593 0.572 0.331 1.000 0.400 CB 1.086 Z: 9 7.427 1.894 0.526 0.377 0.875 0.625 CB 1.185 8 residues pruned to eliminate duplicates Z: 13 13.653 1.925 0.336 0.835 1.000 0.583 CB 1.147 Z: 10 4.084 1.870 0.360 0.488 0.667 0.556 CB 0.813 Z: 9 9.567 2.019 0.350 0.838 0.875 0.875 CB 1.060 Z: 13 11.079 1.972 0.154 0.755 0.833 0.750 CB 1.343 13 residues pruned to eliminate duplicates Z: 9 5.409 1.741 0.487 0.689 0.625 0.500 CB 0.994 9 residues pruned to eliminate duplicates Z: 12 5.786 1.792 0.238 0.377 0.727 0.455 CB 1.233 Z: 13 16.251 1.994 0.530 0.883 1.000 0.833 CB 1.112 13 residues pruned to eliminate duplicates Z: 6 6.908 1.712 0.249 0.662 1.000 0.800 CB 1.244 Z: 12 7.639 1.995 -0.093 0.596 0.909 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 17 15.998 1.874 0.492 0.756 0.938 0.688 CB 1.215 17 residues pruned to eliminate duplicates Z: 15 13.188 1.777 0.119 0.837 1.000 0.714 CB 1.326 10 residues pruned to eliminate duplicates Z: 6 8.306 1.549 0.473 0.768 1.000 0.600 O 1.284 Z: 6 10.485 2.101 0.344 0.796 0.800 0.600 N 1.601 6 residues pruned to eliminate duplicates Z: 6 2.841 1.883 -0.128 0.635 1.000 1.000 CB 0.682 Z: 7 5.812 1.516 0.290 0.726 1.000 0.667 O 0.989 Z: 8 13.762 2.213 0.378 0.829 0.857 0.714 CB 1.497 Z: 6 2.675 1.668 -0.046 0.511 0.800 0.600 CB 0.929 2 residues pruned to eliminate duplicates Z: 15 6.433 1.774 -0.009 0.326 1.000 0.571 CB 1.184 Z: 9 3.429 1.751 -0.320 0.767 0.875 0.750 CB 0.918 Z: 12 7.544 1.631 0.537 0.430 0.727 0.273 N 1.341 11 residues pruned to eliminate duplicates Z: 9 9.780 1.860 0.433 0.732 0.750 0.500 CB 1.404 9 residues pruned to eliminate duplicates Z: 10 4.544 1.785 0.358 0.332 0.667 0.444 CB 1.126 10 residues pruned to eliminate duplicates Z: 6 7.719 1.642 0.518 0.641 0.800 0.600 N 1.518 Z: 6 8.401 1.859 0.450 0.785 1.000 1.000 CB 1.085 Z: 6 2.677 1.774 0.054 0.281 0.800 0.400 CB 1.025 6 residues pruned to eliminate duplicates Z: 9 3.307 1.394 0.790 0.247 0.750 0.250 N 0.836 Z: 7 5.831 1.643 0.463 0.636 1.000 0.500 CB 0.872 Z: 12 3.755 1.810 -0.056 0.276 0.636 0.455 CB 1.342 Z: 12 9.789 1.923 0.649 0.481 0.727 0.636 CB 1.305 12 residues pruned to eliminate duplicates Z: 7 4.413 1.495 0.394 0.432 0.833 0.500 O 1.112 Z: 12 6.715 1.953 0.927 0.863 1.000 0.909 CB 0.394 9 residues pruned to eliminate duplicates Z: 9 3.600 1.472 0.704 0.312 0.750 0.375 CB 0.833 Z: 8 6.687 1.512 0.591 0.758 1.000 0.714 N 0.835 Z: 13 5.205 1.626 0.466 0.244 0.667 0.250 CB 1.270 Z: 6 2.283 1.417 -0.185 0.655 0.800 0.800 O 0.957 Z: 8 5.764 1.955 -0.053 0.490 1.000 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 8 5.788 1.747 0.361 0.369 0.857 0.429 N 1.236 Z: 10 8.060 1.710 0.067 0.705 1.000 0.444 O 1.222 10 residues pruned to eliminate duplicates Z: 8 10.164 1.822 0.372 0.823 1.000 0.571 CB 1.162 11 residues pruned to eliminate duplicates Z: 7 7.703 1.716 0.690 0.800 0.833 0.667 CB 1.001 Z: 10 6.230 1.665 0.004 0.828 0.778 0.556 O 1.203 10 residues pruned to eliminate duplicates Z: 13 12.407 1.947 0.323 0.822 0.917 0.750 CB 1.148 13 residues pruned to eliminate duplicates Z: 8 11.838 1.702 0.773 0.778 0.857 0.714 O 1.353 9 residues pruned to eliminate duplicates Z: 11 5.797 1.720 0.530 0.338 0.600 0.600 CB 1.384 Z: 7 5.721 1.664 0.247 0.749 0.833 0.667 N 1.081 Z: 8 4.705 1.714 0.371 0.464 0.857 0.571 CB 0.916 Z: 13 14.816 1.844 0.554 0.891 1.000 0.833 CB 1.072 20 residues pruned to eliminate duplicates Z: 6 2.170 1.404 0.603 0.292 0.800 0.600 CB 0.681 Z: 6 4.479 1.575 0.272 0.556 0.800 0.400 N 1.183 Z: 9 6.783 1.587 0.620 0.586 1.000 0.250 CB 0.859 Z: 7 5.213 1.790 0.231 0.708 1.000 0.667 CB 0.800 Z: 10 4.842 1.462 0.487 0.375 0.889 0.444 CB 0.955 Z: 7 4.054 1.860 0.213 0.622 0.667 0.667 CB 0.980 7 residues pruned to eliminate duplicates Z: 10 3.437 1.497 0.329 0.587 1.000 0.556 CB 0.530 Z: 8 3.437 1.638 0.079 0.380 0.857 0.714 CB 0.974 4 residues pruned to eliminate duplicates Z: 6 3.796 1.706 0.692 0.789 1.000 0.800 CB 0.456 Z: 14 9.197 1.791 0.300 0.851 0.923 0.769 CB 0.879 14 residues pruned to eliminate duplicates Z: 10 9.941 2.055 0.348 0.738 0.778 0.778 CB 1.242 10 residues pruned to eliminate duplicates Z: 6 6.518 1.687 0.332 0.713 1.000 0.800 CB 1.069 7 residues pruned to eliminate duplicates Z: 8 6.359 2.054 0.489 0.666 0.857 0.429 CB 0.786 8 residues pruned to eliminate duplicates Z: 22 10.663 1.864 0.325 0.556 0.810 0.429 CB 1.102 16 residues pruned to eliminate duplicates Z: 11 6.472 1.532 0.406 0.590 0.900 0.700 CB 0.968 Z: 6 2.146 1.662 0.385 0.100 0.600 0.200 N 1.158 Z: 6 3.559 1.696 0.524 0.674 0.800 0.600 CB 0.655 Z: 12 6.612 1.796 0.146 0.758 0.727 0.455 CB 1.058 21 residues pruned to eliminate duplicates Z: 6 6.241 1.588 0.562 0.701 0.800 0.400 CB 1.171 Z: 7 5.492 1.507 0.319 0.703 1.000 0.833 CB 0.937 7 residues pruned to eliminate duplicates Z: 10 10.014 1.872 0.263 0.659 0.889 0.667 N 1.371 10 residues pruned to eliminate duplicates Z: 8 2.327 1.461 -0.009 0.196 1.000 0.571 CB 0.872 Z: 15 10.392 1.818 0.333 0.732 0.857 0.571 CB 1.085 15 residues pruned to eliminate duplicates Z: 6 12.768 2.004 0.813 0.874 1.000 0.600 CB 1.144 6 residues pruned to eliminate duplicates Z: 10 6.133 1.557 0.593 0.307 0.889 0.556 CB 1.149 Z: 8 5.068 1.763 0.216 0.616 0.714 0.429 CB 1.120 8 residues pruned to eliminate duplicates Z: 6 4.213 1.688 -0.052 0.840 1.000 1.000 CB 0.878 Z: 8 8.386 1.939 0.250 0.641 0.857 0.571 CB 1.337 8 residues pruned to eliminate duplicates Z: 7 3.509 1.248 0.845 0.338 0.833 0.500 O 0.891 Z: 7 6.523 1.821 0.425 0.760 0.833 0.833 CB 0.977 6 residues pruned to eliminate duplicates Z: 19 16.864 1.966 0.276 0.791 0.944 0.722 CB 1.299 19 residues pruned to eliminate duplicates Z: 6 2.006 1.635 0.037 0.277 0.600 0.400 CB 1.135 Z: 9 3.737 1.671 0.346 0.170 0.625 0.250 N 1.402 Z: 8 2.517 1.473 0.160 0.439 0.714 0.714 CB 0.830 Z: 8 4.859 1.489 0.506 0.494 0.857 0.714 CB 0.961 Z: 14 4.920 1.605 0.507 0.316 0.692 0.385 CB 0.999 Z: 8 4.033 1.589 0.153 0.286 0.857 0.429 CB 1.235 8 residues pruned to eliminate duplicates Z: 6 2.104 1.585 -0.041 0.293 0.600 0.600 CA 1.301 Z: 9 8.096 1.813 -0.009 0.726 1.000 0.750 CB 1.299 17 residues pruned to eliminate duplicates Z: 10 12.170 1.891 0.528 0.808 1.000 0.889 CB 1.073 10 residues pruned to eliminate duplicates Z: 10 2.277 1.328 0.500 0.259 0.667 0.333 CB 0.753 Z: 7 4.985 1.345 0.317 0.878 0.833 0.833 N 1.000 Z: 8 3.387 1.686 -0.044 0.461 0.857 0.571 CB 0.964 Z: 7 8.464 1.721 0.644 0.732 0.667 0.500 O 1.487 Z: 6 3.547 1.708 0.225 0.856 1.000 0.800 CB 0.559 Z: 8 8.798 2.026 0.262 0.725 0.857 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 17 15.152 1.901 0.362 0.717 0.938 0.688 CB 1.283 17 residues pruned to eliminate duplicates Z: 9 2.384 1.593 0.171 0.446 0.750 0.250 CB 0.637 Z: 22 8.767 1.888 0.310 0.370 0.810 0.476 CB 1.099 15 residues pruned to eliminate duplicates 7 1.992 1.605 0.225 0.456 0.500 0.333 CB 0.866 ? Z: 7 3.539 1.398 0.281 0.475 0.833 0.500 O 0.993 Z: 9 8.049 1.598 0.523 0.482 0.875 0.500 O 1.361 6 residues pruned to eliminate duplicates Z: 9 3.172 1.595 0.472 0.193 0.750 0.500 CB 0.919 Z: 7 3.737 1.739 0.111 0.360 0.667 0.500 CB 1.377 Z: 10 20.455 2.187 0.919 0.866 0.889 0.778 CB 1.338 8 residues pruned to eliminate duplicates Z: 7 2.810 1.380 0.415 0.367 0.667 0.500 N 1.017 Z: 28 16.273 1.899 0.497 0.605 0.815 0.519 CB 1.223 46 residues pruned to eliminate duplicates Z: 9 3.696 1.454 0.568 0.294 0.750 0.500 N 0.962 Z: 12 4.789 1.567 0.398 0.412 0.727 0.273 CB 0.993 12 residues pruned to eliminate duplicates Z: 12 3.588 1.394 0.296 0.367 0.727 0.273 CB 0.949 Z: 16 18.763 2.017 0.657 0.748 0.867 0.667 CB 1.340 16 residues pruned to eliminate duplicates Z: 9 5.149 1.713 0.722 0.592 0.750 0.625 CB 0.754 Z: 8 3.357 1.742 0.452 0.253 0.714 0.429 CB 0.932 Z: 8 2.542 1.688 0.263 0.151 0.571 0.286 O 1.211 8 residues pruned to eliminate duplicates Z: 7 2.998 1.354 0.253 0.458 0.667 0.667 N 1.130 Z: 8 4.137 1.769 -0.199 0.688 0.857 0.429 CB 1.083 5 residues pruned to eliminate duplicates Z: 9 7.640 1.822 0.481 0.881 1.000 0.875 CB 0.725 9 residues pruned to eliminate duplicates Z: 8 2.292 1.450 0.403 0.228 0.714 0.571 N 0.819 8 residues pruned to eliminate duplicates Z: 6 3.757 1.209 0.738 0.601 0.800 0.600 CA 0.908 Z: 17 16.238 1.883 0.452 0.675 0.875 0.625 CB 1.444 17 residues pruned to eliminate duplicates Z: 14 6.685 1.588 0.690 0.276 0.846 0.538 N 1.051 6 residues pruned to eliminate duplicates Z: 10 5.001 1.716 0.323 0.274 1.000 0.444 CB 0.949 10 residues pruned to eliminate duplicates Z: 8 2.505 1.711 0.238 0.503 0.714 0.286 N 0.623 Z: 6 5.988 1.724 0.649 0.405 0.800 0.600 CB 1.300 6 residues pruned to eliminate duplicates Z: 8 9.998 1.692 0.270 0.732 1.000 0.857 CB 1.428 7 residues pruned to eliminate duplicates 7 1.981 1.560 0.652 0.249 0.500 0.333 CB 0.838 ? Z: 8 2.922 1.307 0.208 0.353 0.714 0.286 CB 1.148 Z: 17 10.861 1.578 1.005 0.525 0.750 0.688 N 1.117 17 residues pruned to eliminate duplicates Z: 9 4.948 1.729 0.185 0.488 0.750 0.625 CB 1.152 Z: 6 3.217 1.549 0.437 0.540 0.600 0.600 CB 1.035 Z: 7 5.508 1.648 0.907 0.734 0.833 0.833 CB 0.696 7 residues pruned to eliminate duplicates Z: 8 2.655 1.647 0.220 0.210 0.714 0.714 O 0.985 Z: 8 2.954 1.381 0.706 0.682 0.714 0.286 CB 0.561 Z: 9 4.894 1.964 -0.051 0.363 0.750 0.500 CB 1.435 9 residues pruned to eliminate duplicates Z: 9 4.506 1.589 0.870 0.267 0.625 0.375 N 1.119 Z: 25 14.676 1.824 0.435 0.623 0.875 0.542 CB 1.164 25 residues pruned to eliminate duplicates Z: 6 4.966 1.351 0.837 0.565 0.800 0.400 O 1.050 Z: 6 4.877 1.336 0.668 0.544 1.000 0.400 N 0.938 Z: 6 3.319 1.897 0.344 0.644 0.600 0.600 CB 0.848 6 residues pruned to eliminate duplicates Z: 9 4.678 1.573 0.191 0.434 0.750 0.500 O 1.260 Z: 7 2.679 1.713 0.007 0.224 0.833 0.500 CB 1.050 Z: 6 5.849 1.710 0.493 0.516 0.800 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 10 10.942 1.934 0.235 0.771 1.000 0.556 O 1.201 Z: 6 4.881 1.727 0.481 0.342 0.800 0.600 O 1.266 6 residues pruned to eliminate duplicates Z: 9 3.730 1.841 -0.142 0.472 0.750 0.375 CB 1.145 3 residues pruned to eliminate duplicates Z: 7 3.554 1.599 0.685 0.261 0.833 0.667 N 0.848 Z: 7 6.251 1.446 0.487 0.655 0.833 0.667 CB 1.233 7 residues pruned to eliminate duplicates Z: 8 10.845 1.735 0.861 0.572 0.857 0.571 N 1.382 7 residues pruned to eliminate duplicates Z: 8 7.227 1.462 0.481 0.477 1.000 0.429 N 1.292 Z: 15 12.915 1.850 0.683 0.916 0.857 0.786 CB 0.913 22 residues pruned to eliminate duplicates Z: 9 3.001 1.537 0.495 0.264 0.500 0.250 CB 1.208 Z: 8 7.428 1.900 0.632 0.860 0.714 0.714 CB 0.932 8 residues pruned to eliminate duplicates Z: 11 8.545 1.767 0.106 0.772 0.800 0.800 CB 1.359 16 residues pruned to eliminate duplicates Z: 11 3.289 1.397 0.603 0.359 0.800 0.400 CB 0.676 11 residues pruned to eliminate duplicates Z: 10 3.682 1.727 0.101 0.192 0.778 0.333 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 3.662 1.646 0.794 0.284 0.625 0.375 CB 0.895 Z: 10 3.848 1.708 -0.128 0.486 0.778 0.333 CB 1.123 Z: 15 3.760 1.626 0.339 0.200 0.571 0.357 CB 1.154 15 residues pruned to eliminate duplicates Z: 10 5.616 1.709 0.182 0.332 0.889 0.444 O 1.253 6 0.990 1.317 0.502 0.350 0.600 0.400 CB 0.439 ? Z: 15 21.459 2.077 0.713 0.822 0.929 0.786 CB 1.313 18 residues pruned to eliminate duplicates Z: 11 13.604 1.998 0.444 0.838 1.000 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 9 3.686 1.799 0.400 0.192 0.625 0.500 CB 1.196 Z: 8 7.791 1.546 0.298 0.776 0.857 0.857 CB 1.342 Z: 9 5.198 1.681 0.625 0.418 0.750 0.500 N 0.977 Z: 9 3.575 1.406 0.257 0.316 0.875 0.500 N 1.002 Z: 10 5.208 1.675 0.578 0.623 0.667 0.444 CB 0.877 Z: 7 2.399 1.648 -0.188 0.385 0.833 0.667 CB 0.992 Z: 6 2.148 1.369 0.482 0.338 0.600 0.400 CB 0.942 Z: 17 16.732 1.944 0.399 0.756 0.875 0.562 CB 1.399 15 residues pruned to eliminate duplicates Z: 6 4.282 1.344 0.437 0.576 0.800 0.600 C 1.152 Z: 6 4.453 1.007 1.011 0.745 1.000 0.200 N 0.790 Z: 10 3.176 1.409 0.548 0.206 0.667 0.222 CB 1.031 Z: 11 4.385 1.736 0.233 0.786 0.900 0.800 CB 0.560 11 residues pruned to eliminate duplicates Z: 10 5.985 1.975 -0.019 0.356 0.889 0.556 CB 1.353 10 residues pruned to eliminate duplicates Z: 7 4.329 1.952 0.057 0.326 0.833 0.500 N 1.245 Z: 9 2.871 1.650 0.342 0.272 0.625 0.375 CB 0.951 Z: 8 4.293 1.700 0.387 0.192 0.857 0.429 N 1.161 Z: 6 3.028 1.801 0.271 0.718 0.800 0.600 CB 0.607 Z: 6 4.437 1.469 0.814 0.431 0.800 0.400 N 1.000 Z: 16 18.212 1.912 0.528 0.765 0.867 0.667 CB 1.468 16 residues pruned to eliminate duplicates Z: 7 4.671 1.657 0.708 0.194 0.667 0.333 N 1.457 Z: 23 10.462 1.893 0.243 0.518 0.818 0.455 CB 1.139 23 residues pruned to eliminate duplicates Z: 13 5.157 1.774 0.305 0.373 0.667 0.500 N 1.105 13 residues pruned to eliminate duplicates Z: 9 5.921 1.855 0.411 0.281 0.875 0.500 N 1.170 10 residues pruned to eliminate duplicates Z: 12 6.120 1.640 0.609 0.417 0.727 0.455 N 1.048 Z: 12 14.942 1.921 0.234 0.778 1.000 0.636 CB 1.487 12 residues pruned to eliminate duplicates 6 1.239 1.397 -0.196 0.282 0.600 0.400 CB 1.052 ? Z: 9 3.470 1.746 0.034 0.310 0.750 0.625 CB 1.119 7 residues pruned to eliminate duplicates Z: 9 5.809 1.756 0.473 0.420 0.750 0.500 N 1.150 Z: 6 4.277 1.637 0.804 0.587 0.800 0.400 CB 0.745 Z: 8 6.258 1.543 0.378 0.474 0.857 0.571 N 1.332 8 residues pruned to eliminate duplicates Z: 6 5.802 1.172 0.993 0.713 1.000 0.600 CA 0.916 Z: 6 3.042 1.728 0.148 0.135 0.800 0.200 O 1.350 6 1.962 1.356 0.321 0.398 1.000 0.600 CB 0.546 ? Z: 12 4.564 1.794 0.337 0.203 0.727 0.273 CB 1.122 12 residues pruned to eliminate duplicates Z: 8 2.726 1.582 0.294 0.309 0.857 0.857 CB 0.726 Z: 13 4.837 1.516 0.095 0.286 0.917 0.417 CB 1.167 Z: 9 6.171 1.693 0.312 0.753 1.000 0.750 CB 0.784 8 1.497 1.559 -0.100 0.152 0.571 0.286 CB 1.083 ? Z: 14 7.485 1.786 0.449 0.358 0.846 0.692 CB 1.105 14 residues pruned to eliminate duplicates Z: 13 15.384 1.702 0.561 0.738 1.000 0.500 N 1.350 8 residues pruned to eliminate duplicates Z: 17 7.314 1.836 0.350 0.441 0.812 0.438 CB 0.966 17 residues pruned to eliminate duplicates Z: 6 2.128 1.738 0.845 0.200 0.400 0.200 CB 1.060 Z: 8 3.910 1.571 0.462 0.280 0.857 0.429 CB 0.962 Z: 11 15.084 1.770 0.458 0.759 1.000 0.800 CB 1.467 12 residues pruned to eliminate duplicates Z: 6 8.761 2.220 0.352 0.635 1.000 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 10 3.275 1.652 0.628 0.234 0.556 0.333 CB 0.996 Z: 9 4.896 1.748 0.048 0.780 0.875 0.500 CB 0.844 7 residues pruned to eliminate duplicates Z: 6 2.906 1.578 0.584 0.571 0.600 0.400 CB 0.809 Z: 6 3.402 1.342 0.323 0.444 1.000 1.000 CB 0.908 Z: 8 6.085 1.731 0.383 0.584 0.714 0.714 CB 1.241 8 residues pruned to eliminate duplicates Z: 10 6.227 1.706 0.892 0.580 0.556 0.444 N 1.072 10 residues pruned to eliminate duplicates Z: 7 3.196 1.714 0.022 0.429 0.667 0.500 CB 1.203 7 residues pruned to eliminate duplicates Z: 9 5.310 1.599 0.495 0.449 0.625 0.500 N 1.324 Z: 13 7.660 1.986 -0.030 0.498 1.000 0.500 CB 1.150 13 residues pruned to eliminate duplicates Z: 6 3.367 1.286 0.571 0.517 0.800 0.400 CB 0.916 Using tripeptides from previous cycle as seeds Z: 8 5.542 1.806 0.498 0.450 0.857 0.571 CB 0.951 6 residues pruned to eliminate duplicates Z: 7 5.794 1.373 0.799 0.556 0.833 0.500 N 1.088 Z: 6 9.796 1.695 0.588 0.763 1.000 0.800 O 1.288 6 residues pruned to eliminate duplicates Z: 7 6.899 1.645 0.615 0.599 0.833 0.667 CB 1.158 7 residues pruned to eliminate duplicates Z: 6 10.245 1.716 0.554 0.798 1.000 0.600 O 1.323 6 residues pruned to eliminate duplicates Z: 7 5.770 1.633 0.462 0.677 0.833 0.833 CB 1.006 7 residues pruned to eliminate duplicates Z: 9 2.798 1.722 0.134 0.228 0.625 0.500 CB 1.113 9 residues pruned to eliminate duplicates Z: 9 2.694 1.662 0.185 0.243 0.625 0.500 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 3.880 1.610 0.185 0.347 0.833 0.167 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 2.517 1.946 0.085 0.100 0.600 0.400 CB 1.481 Z: 8 4.585 1.378 0.779 0.494 0.714 0.429 O 0.996 6 residues pruned to eliminate duplicates Z: 6 4.658 1.793 0.595 0.238 0.800 0.800 N 1.234 Z: 6 3.129 1.410 0.416 0.484 1.000 0.600 CB 0.712 Z: 20 21.416 1.882 0.492 0.788 0.947 0.632 CB 1.434 19 residues pruned to eliminate duplicates Z: 19 25.281 1.984 0.612 0.781 0.944 0.722 CB 1.540 19 residues pruned to eliminate duplicates Z: 11 18.074 2.020 0.551 0.740 0.900 0.600 CB 1.635 11 residues pruned to eliminate duplicates Z: 13 20.606 1.960 0.746 0.657 0.917 0.583 N 1.639 13 residues pruned to eliminate duplicates Z: 16 15.105 2.000 0.442 0.584 0.867 0.733 CB 1.439 16 residues pruned to eliminate duplicates Z: 15 15.653 1.928 0.562 0.605 0.857 0.500 CB 1.467 15 residues pruned to eliminate duplicates Z: 13 19.567 1.987 0.495 0.813 0.917 0.667 CB 1.580 13 residues pruned to eliminate duplicates Z: 18 18.753 2.009 0.432 0.729 0.941 0.588 CB 1.366 18 residues pruned to eliminate duplicates Z: 16 13.587 1.962 0.392 0.569 0.933 0.600 CB 1.288 16 residues pruned to eliminate duplicates Z: 20 19.720 1.948 0.609 0.699 1.000 0.526 CB 1.204 20 residues pruned to eliminate duplicates Z: 17 20.400 2.065 0.505 0.811 0.938 0.688 CB 1.335 17 residues pruned to eliminate duplicates Z: 18 22.143 2.029 0.528 0.799 0.941 0.706 CB 1.417 18 residues pruned to eliminate duplicates Z: 17 22.679 2.057 0.526 0.826 0.938 0.688 CB 1.452 17 residues pruned to eliminate duplicates Z: 18 23.969 2.015 0.507 0.839 1.000 0.647 CB 1.429 18 residues pruned to eliminate duplicates Z: 18 24.766 2.039 0.610 0.799 0.941 0.588 CB 1.497 18 residues pruned to eliminate duplicates Z: 19 18.419 1.861 0.691 0.691 0.833 0.556 CB 1.389 19 residues pruned to eliminate duplicates Z: 16 13.392 1.944 0.373 0.647 0.733 0.333 N 1.541 16 residues pruned to eliminate duplicates Z: 15 11.946 1.822 0.541 0.718 0.929 0.500 CB 1.005 25 residues pruned to eliminate duplicates Z: 14 13.626 1.824 0.650 0.838 0.769 0.615 CB 1.219 14 residues pruned to eliminate duplicates Z: 14 11.789 1.851 0.583 0.761 1.000 0.538 CB 0.884 14 residues pruned to eliminate duplicates Z: 12 8.463 1.765 0.796 0.531 0.727 0.455 CB 1.073 12 residues pruned to eliminate duplicates Z: 13 8.590 1.912 0.619 0.463 0.750 0.417 CB 1.109 13 residues pruned to eliminate duplicates Z: 12 13.755 1.909 0.373 0.779 1.000 0.727 CB 1.238 12 residues pruned to eliminate duplicates Z: 11 7.619 1.919 0.436 0.763 0.600 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 13 15.544 1.876 0.652 0.791 1.000 0.250 CB 1.121 13 residues pruned to eliminate duplicates Z: 14 8.054 1.822 0.416 0.773 0.769 0.462 CB 0.884 14 residues pruned to eliminate duplicates Z: 6 5.625 1.677 0.536 0.547 0.800 0.600 N 1.166 6 residues pruned to eliminate duplicates Z: 14 8.791 1.563 0.496 0.734 0.846 0.538 CB 0.999 8 residues pruned to eliminate duplicates Z: 7 6.778 1.587 0.883 0.725 0.667 0.667 N 1.134 7 residues pruned to eliminate duplicates Z: 9 2.656 1.456 0.416 0.417 0.500 0.125 N 0.994 9 residues pruned to eliminate duplicates Z: 8 3.814 1.570 0.214 0.440 0.857 0.571 CB 0.938 8 residues pruned to eliminate duplicates Z: 7 4.236 1.618 0.662 0.424 0.667 0.333 CB 1.044 7 residues pruned to eliminate duplicates Z: 10 7.238 1.660 0.961 0.501 0.667 0.556 CB 1.111 10 residues pruned to eliminate duplicates Z: 13 7.049 1.604 0.477 0.567 0.917 0.333 CB 0.879 11 residues pruned to eliminate duplicates Z: 16 8.266 1.447 0.450 0.721 0.933 0.600 CB 0.893 14 residues pruned to eliminate duplicates Z: 11 6.343 1.634 0.426 0.714 0.800 0.400 CB 0.887 11 residues pruned to eliminate duplicates Z: 6 7.357 1.723 0.521 0.816 1.000 0.600 CB 0.954 7 residues pruned to eliminate duplicates Z: 8 16.294 1.976 0.783 0.782 1.000 0.714 CB 1.363 8 residues pruned to eliminate duplicates Z: 7 10.838 2.104 0.399 0.794 0.833 0.500 CB 1.394 7 residues pruned to eliminate duplicates Z: 11 10.629 1.908 0.733 0.645 0.800 0.600 CB 1.110 9 residues pruned to eliminate duplicates Z: 8 10.864 1.991 0.404 0.824 0.857 0.714 CB 1.294 8 residues pruned to eliminate duplicates Z: 9 17.459 2.131 0.800 0.861 0.875 0.625 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 10.848 1.851 0.449 0.819 1.000 0.889 CB 1.023 10 residues pruned to eliminate duplicates Z: 8 6.649 1.783 0.128 0.557 1.000 0.286 CB 1.182 15 residues pruned to eliminate duplicates Z: 8 9.702 1.854 0.245 0.675 1.000 0.857 CB 1.351 9 residues pruned to eliminate duplicates Z: 8 5.808 1.750 0.207 0.552 1.000 0.571 CB 0.988 8 residues pruned to eliminate duplicates Z: 11 5.868 1.661 0.470 0.324 0.800 0.400 N 1.153 11 residues pruned to eliminate duplicates Z: 9 7.402 1.891 0.323 0.572 0.875 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 9 9.181 1.911 0.201 0.710 0.875 0.625 CB 1.336 8 residues pruned to eliminate duplicates Z: 9 9.536 1.879 0.389 0.700 0.875 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 10 5.670 1.506 0.357 0.585 0.889 0.556 CB 0.960 10 residues pruned to eliminate duplicates Z: 7 3.713 1.547 0.303 0.231 1.000 0.667 CB 1.029 4 residues pruned to eliminate duplicates Z: 7 8.030 1.668 0.867 0.666 0.833 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 8 7.970 1.699 0.425 0.626 0.857 0.714 CB 1.289 11 residues pruned to eliminate duplicates Z: 8 9.620 1.550 0.672 0.696 1.000 0.714 N 1.173 8 residues pruned to eliminate duplicates Z: 8 6.193 1.551 0.395 0.655 0.714 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 9 4.161 1.751 0.513 0.190 0.750 0.500 O 1.073 2 residues pruned to eliminate duplicates Z: 6 2.312 1.870 -0.084 0.244 0.800 0.400 CB 1.014 Z: 12 17.209 1.943 0.572 0.743 1.000 0.727 CB 1.366 12 residues pruned to eliminate duplicates Z: 18 11.306 1.963 0.120 0.447 0.882 0.529 CB 1.493 18 residues pruned to eliminate duplicates Z: 10 9.776 1.928 0.093 0.714 1.000 0.778 CB 1.273 10 residues pruned to eliminate duplicates Z: 20 9.636 1.983 0.011 0.460 0.789 0.474 CB 1.454 20 residues pruned to eliminate duplicates Z: 17 10.738 1.887 0.173 0.435 0.938 0.312 N 1.384 17 residues pruned to eliminate duplicates Z: 29 13.178 1.893 0.278 0.487 0.821 0.429 CB 1.271 29 residues pruned to eliminate duplicates Z: 13 15.766 1.889 0.429 0.848 1.000 0.750 CB 1.251 13 residues pruned to eliminate duplicates Z: 15 10.080 1.845 0.377 0.598 0.857 0.357 CB 1.127 15 residues pruned to eliminate duplicates Z: 30 13.837 1.850 0.298 0.539 0.828 0.483 CB 1.244 28 residues pruned to eliminate duplicates Z: 13 13.922 1.886 0.525 0.794 0.917 0.667 CB 1.178 16 residues pruned to eliminate duplicates Z: 12 14.579 1.939 0.531 0.864 1.000 0.727 CB 1.086 12 residues pruned to eliminate duplicates Z: 27 10.301 1.860 0.379 0.340 0.846 0.423 CB 1.109 26 residues pruned to eliminate duplicates Z: 13 15.141 1.917 0.301 0.895 1.000 0.917 CB 1.256 13 residues pruned to eliminate duplicates Z: 20 14.297 1.906 0.367 0.709 0.947 0.737 CB 1.099 20 residues pruned to eliminate duplicates Z: 7 7.664 1.859 0.604 0.404 0.833 0.333 N 1.394 7 residues pruned to eliminate duplicates Z: 6 5.351 1.936 0.460 0.311 0.800 0.400 N 1.304 6 residues pruned to eliminate duplicates Z: 6 6.471 1.975 0.422 0.321 1.000 0.600 CB 1.255 6 residues pruned to eliminate duplicates Z: 11 8.120 1.751 0.489 0.323 1.000 0.500 CB 1.197 16 residues pruned to eliminate duplicates Z: 6 3.840 1.660 0.231 0.448 0.800 0.400 CB 1.109 6 residues pruned to eliminate duplicates Z: 17 9.886 1.832 0.172 0.474 0.875 0.438 CB 1.351 15 residues pruned to eliminate duplicates Z: 9 7.926 1.750 0.273 0.511 0.875 0.125 N 1.422 9 residues pruned to eliminate duplicates Z: 6 4.186 1.505 0.461 0.849 0.600 0.200 N 1.052 6 residues pruned to eliminate duplicates Z: 17 9.795 1.835 0.269 0.474 0.812 0.375 CB 1.329 16 residues pruned to eliminate duplicates Z: 6 6.011 1.923 0.164 0.530 0.800 0.000 N 1.458 6 residues pruned to eliminate duplicates Z: 17 8.132 1.834 0.176 0.419 0.750 0.438 CB 1.368 17 residues pruned to eliminate duplicates Z: 18 8.677 1.787 0.308 0.334 0.824 0.529 CB 1.310 18 residues pruned to eliminate duplicates Z: 16 9.585 1.790 0.357 0.469 0.800 0.400 CB 1.314 17 residues pruned to eliminate duplicates Z: 6 6.164 1.758 0.152 0.372 1.000 0.400 O 1.561 6 residues pruned to eliminate duplicates Z: 19 9.108 1.750 0.246 0.391 0.889 0.333 CB 1.242 18 residues pruned to eliminate duplicates Z: 14 16.410 1.928 0.660 0.854 1.000 0.846 CB 1.050 13 residues pruned to eliminate duplicates Z: 13 15.347 2.003 0.404 0.823 1.000 0.833 CB 1.190 13 residues pruned to eliminate duplicates Z: 12 11.116 1.822 0.590 0.717 0.818 0.727 CB 1.162 12 residues pruned to eliminate duplicates Z: 13 13.262 1.947 0.457 0.770 0.917 0.667 CB 1.159 13 residues pruned to eliminate duplicates Z: 13 10.624 1.767 0.537 0.673 0.750 0.583 CB 1.283 13 residues pruned to eliminate duplicates Z: 18 13.059 1.903 0.643 0.634 0.882 0.529 CB 1.013 19 residues pruned to eliminate duplicates Z: 14 14.629 1.979 0.329 0.781 1.000 0.615 CB 1.205 14 residues pruned to eliminate duplicates Z: 14 11.482 1.890 0.284 0.714 0.923 0.769 CB 1.171 14 residues pruned to eliminate duplicates Z: 16 11.446 1.843 0.389 0.692 0.933 0.800 CB 1.038 16 residues pruned to eliminate duplicates Z: 17 11.945 1.939 0.421 0.613 0.875 0.562 CB 1.113 17 residues pruned to eliminate duplicates Z: 16 12.206 1.847 0.548 0.675 0.933 0.667 CB 1.005 16 residues pruned to eliminate duplicates Z: 10 5.538 1.732 0.580 0.134 0.778 0.333 N 1.368 Z: 12 13.434 1.965 0.406 0.680 0.909 0.545 CB 1.367 20 residues pruned to eliminate duplicates Z: 15 13.600 1.873 0.395 0.659 0.857 0.429 CB 1.400 15 residues pruned to eliminate duplicates Z: 13 17.054 2.029 0.370 0.847 1.000 0.667 CB 1.315 13 residues pruned to eliminate duplicates Z: 29 19.734 1.893 0.345 0.686 0.929 0.750 CB 1.330 29 residues pruned to eliminate duplicates Z: 21 15.112 1.904 0.314 0.657 0.850 0.700 CB 1.374 21 residues pruned to eliminate duplicates Z: 22 15.975 1.841 0.419 0.658 0.952 0.524 CB 1.210 22 residues pruned to eliminate duplicates Z: 12 9.040 2.014 0.188 0.835 0.909 0.818 CB 0.939 12 residues pruned to eliminate duplicates Z: 12 11.752 1.933 0.514 0.673 0.909 0.364 CB 1.136 12 residues pruned to eliminate duplicates Z: 21 12.277 1.783 0.485 0.641 0.800 0.300 CB 1.136 21 residues pruned to eliminate duplicates Z: 11 15.035 2.056 0.588 0.761 1.000 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 13 18.590 1.997 0.979 0.733 0.917 0.333 CB 1.202 18 residues pruned to eliminate duplicates Z: 13 14.458 2.006 0.877 0.885 0.833 0.333 CB 0.961 13 residues pruned to eliminate duplicates Z: 19 7.542 1.724 0.488 0.428 0.778 0.444 CB 0.960 19 residues pruned to eliminate duplicates Z: 27 14.063 1.811 0.369 0.661 0.808 0.538 CB 1.186 27 residues pruned to eliminate duplicates Z: 18 9.865 1.898 0.540 0.512 0.824 0.412 CB 0.982 18 residues pruned to eliminate duplicates Z: 31 17.516 1.903 0.409 0.681 0.867 0.500 CB 1.165 31 residues pruned to eliminate duplicates Z: 20 15.550 1.918 0.394 0.620 0.895 0.632 CB 1.331 20 residues pruned to eliminate duplicates Z: 29 16.506 1.849 0.450 0.671 0.893 0.679 CB 1.112 29 residues pruned to eliminate duplicates Z: 22 17.165 1.927 0.502 0.609 0.905 0.619 CB 1.290 23 residues pruned to eliminate duplicates Z: 7 8.848 1.917 0.431 0.541 1.000 0.667 CB 1.265 7 residues pruned to eliminate duplicates Z: 28 18.843 1.908 0.508 0.731 0.889 0.593 CB 1.152 28 residues pruned to eliminate duplicates Z: 13 13.252 1.877 0.325 0.692 0.917 0.750 CB 1.408 13 residues pruned to eliminate duplicates Z: 27 13.872 1.770 0.428 0.512 0.885 0.500 CB 1.203 27 residues pruned to eliminate duplicates Z: 12 17.064 1.948 0.427 0.786 1.000 0.909 CB 1.439 12 residues pruned to eliminate duplicates Z: 8 3.587 1.238 0.557 0.376 0.857 0.714 CB 0.937 Z: 7 4.927 1.518 0.451 0.507 1.000 0.167 CB 0.907 7 residues pruned to eliminate duplicates Z: 22 10.302 1.930 0.457 0.268 0.857 0.238 CB 1.214 33 residues pruned to eliminate duplicates Z: 6 2.763 1.474 0.207 0.343 1.000 0.400 CB 0.824 6 residues pruned to eliminate duplicates Z: 30 14.751 1.859 0.490 0.394 0.862 0.448 CB 1.282 31 residues pruned to eliminate duplicates Z: 7 14.679 2.123 0.913 0.656 0.833 0.833 CB 1.532 7 residues pruned to eliminate duplicates Z: 9 13.643 2.189 0.756 0.642 0.875 0.875 CB 1.256 9 residues pruned to eliminate duplicates Z: 11 11.086 1.954 0.722 0.424 0.800 0.500 CB 1.410 11 residues pruned to eliminate duplicates Z: 36 14.842 1.862 0.316 0.395 0.886 0.343 CB 1.292 31 residues pruned to eliminate duplicates Z: 14 14.510 1.836 0.338 0.767 0.923 0.615 CB 1.401 21 residues pruned to eliminate duplicates Z: 13 17.206 1.909 0.495 0.889 1.000 0.917 CB 1.253 13 residues pruned to eliminate duplicates Z: 16 14.529 1.816 0.652 0.769 0.933 0.600 CB 1.056 16 residues pruned to eliminate duplicates Z: 34 12.282 1.858 0.430 0.454 0.788 0.394 CB 1.070 31 residues pruned to eliminate duplicates Z: 12 17.362 1.744 0.767 0.852 1.000 0.818 CB 1.256 12 residues pruned to eliminate duplicates Z: 40 17.157 1.819 0.507 0.485 0.897 0.538 CB 1.134 33 residues pruned to eliminate duplicates Z: 6 2.013 1.636 0.652 0.293 0.600 0.400 CB 0.701 6 residues pruned to eliminate duplicates Z: 16 10.665 1.910 0.388 0.531 0.800 0.533 N 1.259 16 residues pruned to eliminate duplicates Z: 10 8.304 1.902 0.314 0.405 0.889 0.444 CB 1.377 10 residues pruned to eliminate duplicates Z: 17 15.608 2.045 0.571 0.478 0.938 0.562 CB 1.324 17 residues pruned to eliminate duplicates Z: 22 18.410 1.977 0.493 0.610 1.000 0.667 CB 1.226 22 residues pruned to eliminate duplicates Z: 11 13.047 1.882 0.366 0.774 0.900 0.800 CB 1.400 11 residues pruned to eliminate duplicates Z: 10 20.123 1.982 0.425 0.813 1.000 0.889 CB 1.809 11 residues pruned to eliminate duplicates Z: 11 14.890 1.999 0.286 0.698 0.900 0.500 N 1.698 10 residues pruned to eliminate duplicates Z: 9 11.962 2.001 0.238 0.670 0.875 0.375 O 1.668 9 residues pruned to eliminate duplicates Z: 9 12.100 1.862 0.610 0.618 0.875 0.750 O 1.459 9 residues pruned to eliminate duplicates Z: 9 17.762 2.111 0.455 0.674 1.000 0.625 O 1.741 9 residues pruned to eliminate duplicates Z: 10 18.476 2.028 0.450 0.716 1.000 0.556 O 1.722 10 residues pruned to eliminate duplicates Z: 9 19.962 1.947 0.882 0.770 1.000 0.750 O 1.517 8 residues pruned to eliminate duplicates Z: 9 19.190 2.055 0.780 0.739 0.875 0.750 O 1.711 9 residues pruned to eliminate duplicates Z: 7 10.245 1.944 0.561 0.569 0.833 0.667 N 1.547 7 residues pruned to eliminate duplicates Z: 10 12.538 2.008 0.679 0.762 0.778 0.556 CB 1.263 10 residues pruned to eliminate duplicates Z: 14 12.440 2.018 0.361 0.718 0.846 0.615 CB 1.219 14 residues pruned to eliminate duplicates Z: 13 12.104 1.900 0.562 0.582 0.833 0.583 N 1.305 13 residues pruned to eliminate duplicates Z: 12 18.117 2.085 0.656 0.808 0.909 0.636 CB 1.330 12 residues pruned to eliminate duplicates Z: 11 11.289 1.939 0.562 0.736 0.800 0.500 CB 1.192 11 residues pruned to eliminate duplicates Z: 9 11.766 2.046 0.509 0.771 0.750 0.625 CB 1.413 9 residues pruned to eliminate duplicates Z: 14 16.251 2.009 0.665 0.658 0.769 0.615 CB 1.514 14 residues pruned to eliminate duplicates Z: 14 17.292 2.099 0.679 0.721 0.846 0.615 CB 1.317 13 residues pruned to eliminate duplicates Z: 17 14.995 1.896 0.684 0.863 0.750 0.500 CB 1.148 14 residues pruned to eliminate duplicates Z: 15 16.483 2.067 0.577 0.779 0.857 0.500 CB 1.232 15 residues pruned to eliminate duplicates Z: 16 8.627 1.899 0.418 0.412 0.733 0.600 CB 1.237 16 residues pruned to eliminate duplicates Z: 7 4.114 1.906 0.289 0.403 0.667 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 10 3.209 1.730 0.245 0.249 0.889 0.222 CB 0.745 10 residues pruned to eliminate duplicates Z: 10 3.632 1.774 -0.008 0.243 0.889 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 8 5.571 1.976 0.116 0.311 0.857 0.714 CB 1.375 8 residues pruned to eliminate duplicates Z: 6 4.873 1.988 0.371 0.445 0.800 0.800 CB 1.058 6 residues pruned to eliminate duplicates Z: 14 7.449 1.935 -0.049 0.386 0.923 0.385 CB 1.373 13 residues pruned to eliminate duplicates Z: 6 4.925 2.020 -0.333 0.495 1.000 0.400 CB 1.645 6 residues pruned to eliminate duplicates Z: 6 4.097 1.820 0.403 0.245 0.800 0.400 CB 1.204 6 residues pruned to eliminate duplicates Z: 16 8.450 1.934 -0.068 0.448 1.000 0.400 CB 1.277 16 residues pruned to eliminate duplicates Z: 15 10.143 1.925 0.053 0.436 1.000 0.500 CB 1.428 18 residues pruned to eliminate duplicates Z: 6 12.545 1.915 0.563 0.740 1.000 0.600 CB 1.512 6 residues pruned to eliminate duplicates Z: 9 6.549 1.931 0.278 0.331 0.750 0.500 CB 1.506 9 residues pruned to eliminate duplicates Z: 12 10.828 1.836 0.292 0.699 0.909 0.545 CB 1.263 7 residues pruned to eliminate duplicates Z: 7 12.352 1.949 0.572 0.795 1.000 0.833 CB 1.271 13 residues pruned to eliminate duplicates Z: 8 10.120 1.924 0.584 0.808 0.857 0.857 CB 1.119 8 residues pruned to eliminate duplicates Z: 11 7.984 1.866 0.206 0.666 0.900 0.700 CB 1.069 11 residues pruned to eliminate duplicates Z: 15 10.104 1.865 0.250 0.498 0.857 0.571 CB 1.354 15 residues pruned to eliminate duplicates Z: 12 8.649 1.794 0.051 0.629 0.909 0.636 CB 1.348 12 residues pruned to eliminate duplicates Z: 6 3.141 1.820 -0.153 0.523 0.800 0.800 CB 1.113 6 residues pruned to eliminate duplicates Z: 6 5.447 1.709 0.407 0.557 0.800 0.400 CB 1.198 5 residues pruned to eliminate duplicates Z: 7 3.489 1.584 0.379 0.485 0.833 0.167 CB 0.795 5 residues pruned to eliminate duplicates Z: 6 7.486 1.730 0.322 0.752 0.800 0.600 O 1.461 6 residues pruned to eliminate duplicates Z: 6 7.702 1.867 0.477 0.597 0.800 0.400 N 1.423 5 residues pruned to eliminate duplicates Z: 13 15.522 1.766 0.511 0.806 1.000 0.750 CB 1.285 6 residues pruned to eliminate duplicates Z: 10 10.205 1.759 0.601 0.794 0.889 0.667 CB 1.051 10 residues pruned to eliminate duplicates Z: 13 12.802 1.741 0.607 0.629 0.917 0.500 CB 1.276 13 residues pruned to eliminate duplicates Z: 9 3.920 1.558 0.387 0.433 0.875 0.375 CB 0.786 9 residues pruned to eliminate duplicates Z: 15 6.610 1.603 0.574 0.381 0.714 0.286 CB 1.112 15 residues pruned to eliminate duplicates Z: 13 8.989 1.704 0.549 0.522 0.833 0.417 CB 1.155 13 residues pruned to eliminate duplicates Z: 12 11.644 1.760 0.557 0.567 0.909 0.455 CB 1.320 18 residues pruned to eliminate duplicates Z: 13 9.254 1.776 0.416 0.603 0.833 0.417 CB 1.156 14 residues pruned to eliminate duplicates Z: 17 15.577 1.878 0.369 0.778 1.000 0.625 CB 1.185 21 residues pruned to eliminate duplicates Z: 12 12.690 1.902 0.430 0.682 0.909 0.455 CB 1.309 12 residues pruned to eliminate duplicates Z: 10 16.010 2.138 0.481 0.601 1.000 0.444 CB 1.531 10 residues pruned to eliminate duplicates Z: 11 13.376 2.107 0.333 0.531 1.000 0.400 N 1.461 11 residues pruned to eliminate duplicates Z: 16 12.060 2.080 0.208 0.487 0.933 0.533 CB 1.345 16 residues pruned to eliminate duplicates Z: 16 9.515 2.047 0.195 0.422 0.800 0.600 CB 1.362 16 residues pruned to eliminate duplicates Z: 15 11.722 2.035 0.374 0.447 0.857 0.500 CB 1.380 32 residues pruned to eliminate duplicates Z: 14 17.916 2.134 0.434 0.651 0.923 0.692 N 1.529 17 residues pruned to eliminate duplicates Z: 17 13.380 2.035 0.401 0.621 0.938 0.562 CB 1.116 16 residues pruned to eliminate duplicates Z: 11 11.772 2.159 0.596 0.761 1.000 0.600 CB 0.856 10 residues pruned to eliminate duplicates Z: 14 17.036 2.131 0.573 0.723 1.000 0.692 CB 1.153 14 residues pruned to eliminate duplicates Z: 16 15.369 2.051 0.539 0.665 0.933 0.600 CB 1.156 16 residues pruned to eliminate duplicates Z: 17 16.580 2.071 0.620 0.631 1.000 0.562 CB 1.092 17 residues pruned to eliminate duplicates Z: 11 15.056 2.044 0.308 0.876 1.000 0.600 CB 1.294 11 residues pruned to eliminate duplicates Z: 13 11.353 1.994 0.491 0.588 0.833 0.583 CB 1.216 13 residues pruned to eliminate duplicates Z: 10 16.590 2.273 0.572 0.835 0.778 0.667 CB 1.490 10 residues pruned to eliminate duplicates Z: 10 17.901 2.187 0.531 0.807 1.000 0.444 CB 1.363 10 residues pruned to eliminate duplicates Z: 11 11.319 2.099 0.475 0.647 0.800 0.400 CB 1.260 11 residues pruned to eliminate duplicates Z: 10 16.281 2.216 0.516 0.813 0.889 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 10 18.628 2.175 0.457 0.821 1.000 0.667 CB 1.483 10 residues pruned to eliminate duplicates Z: 9 18.646 2.258 0.641 0.801 1.000 0.625 CB 1.368 9 residues pruned to eliminate duplicates Z: 6 4.276 1.940 0.182 0.480 0.800 0.400 O 1.064 5 residues pruned to eliminate duplicates Z: 17 15.938 1.887 0.474 0.747 0.938 0.812 CB 1.226 17 residues pruned to eliminate duplicates Z: 18 14.669 1.838 0.236 0.775 0.941 0.706 CB 1.305 18 residues pruned to eliminate duplicates Z: 17 15.796 1.877 0.536 0.762 0.875 0.625 CB 1.241 17 residues pruned to eliminate duplicates Z: 17 14.614 1.952 0.545 0.648 0.812 0.562 CB 1.299 17 residues pruned to eliminate duplicates Z: 16 20.263 2.042 0.527 0.794 0.933 0.667 CB 1.390 18 residues pruned to eliminate duplicates Z: 17 17.060 1.857 0.515 0.822 0.938 0.688 CB 1.223 17 residues pruned to eliminate duplicates Z: 16 17.988 2.030 0.407 0.795 0.933 0.667 CB 1.346 16 residues pruned to eliminate duplicates Z: 18 17.866 1.932 0.562 0.671 0.941 0.588 CB 1.303 18 residues pruned to eliminate duplicates Z: 17 14.721 1.961 0.396 0.744 0.812 0.750 CB 1.329 17 residues pruned to eliminate duplicates Z: 21 17.009 1.870 0.518 0.635 0.950 0.700 CB 1.242 21 residues pruned to eliminate duplicates Z: 16 18.764 2.041 0.419 0.781 0.933 0.667 CB 1.399 16 residues pruned to eliminate duplicates Z: 16 15.946 1.922 0.322 0.770 0.933 0.733 CB 1.368 16 residues pruned to eliminate duplicates Z: 13 13.233 1.794 0.833 0.585 0.833 0.417 CB 1.285 13 residues pruned to eliminate duplicates Z: 18 15.175 1.914 0.444 0.729 0.882 0.588 CB 1.228 18 residues pruned to eliminate duplicates Z: 6 2.773 1.931 -0.032 0.529 0.800 0.200 N 0.806 6 residues pruned to eliminate duplicates Z: 24 17.330 2.041 0.419 0.492 0.826 0.348 CB 1.523 32 residues pruned to eliminate duplicates Z: 7 10.763 1.986 0.634 0.697 0.833 0.833 N 1.358 7 residues pruned to eliminate duplicates Z: 22 17.112 2.050 0.556 0.484 0.905 0.571 CB 1.314 22 residues pruned to eliminate duplicates Z: 20 15.093 2.068 0.434 0.430 0.789 0.474 CB 1.589 20 residues pruned to eliminate duplicates Z: 25 15.739 2.015 0.456 0.464 0.792 0.417 CB 1.435 25 residues pruned to eliminate duplicates Z: 15 9.038 2.018 0.320 0.393 0.714 0.429 CB 1.421 15 residues pruned to eliminate duplicates Z: 25 17.355 2.021 0.378 0.450 0.917 0.417 CB 1.462 25 residues pruned to eliminate duplicates Z: 9 12.961 1.987 0.374 0.642 1.000 0.625 CB 1.470 9 residues pruned to eliminate duplicates Z: 16 9.264 1.935 0.496 0.425 0.733 0.400 CB 1.219 16 residues pruned to eliminate duplicates Z: 9 5.770 2.069 0.122 0.444 0.750 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 20 12.563 1.978 0.356 0.480 0.842 0.579 CB 1.302 20 residues pruned to eliminate duplicates Z: 13 9.732 2.028 0.099 0.566 0.833 0.500 CB 1.419 13 residues pruned to eliminate duplicates Z: 20 13.034 1.958 0.308 0.487 0.842 0.368 CB 1.405 20 residues pruned to eliminate duplicates Z: 10 7.565 2.034 0.143 0.412 0.778 0.333 CB 1.529 10 residues pruned to eliminate duplicates Z: 25 13.093 1.931 0.484 0.475 0.792 0.375 CB 1.209 25 residues pruned to eliminate duplicates Z: 18 9.553 1.989 0.163 0.448 0.824 0.412 CB 1.283 18 residues pruned to eliminate duplicates Z: 6 6.471 1.915 0.283 0.454 0.800 0.200 O 1.545 Z: 6 2.254 1.566 0.530 0.128 0.600 0.200 O 1.117 6 residues pruned to eliminate duplicates Z: 15 10.207 2.034 0.067 0.545 0.857 0.571 CB 1.405 21 residues pruned to eliminate duplicates Z: 18 11.700 2.046 0.216 0.489 0.824 0.529 CB 1.400 18 residues pruned to eliminate duplicates Z: 7 2.383 1.696 0.220 0.429 0.667 0.333 CB 0.759 Z: 15 9.856 1.907 0.113 0.745 0.857 0.429 CB 1.163 15 residues pruned to eliminate duplicates Z: 8 2.536 1.633 0.186 0.315 0.857 0.143 CB 0.708 21 residues pruned to eliminate duplicates Z: 11 11.450 2.099 0.114 0.772 1.000 0.800 CB 1.217 11 residues pruned to eliminate duplicates Z: 21 13.333 1.884 0.483 0.608 0.800 0.500 CB 1.204 23 residues pruned to eliminate duplicates Z: 16 13.497 1.846 0.389 0.697 0.933 0.667 CB 1.217 18 residues pruned to eliminate duplicates Z: 12 13.747 2.035 0.166 0.855 1.000 0.636 CB 1.290 12 residues pruned to eliminate duplicates Z: 13 7.304 1.665 0.599 0.495 0.750 0.500 CB 1.062 13 residues pruned to eliminate duplicates Z: 21 8.943 1.858 0.458 0.540 0.700 0.400 CB 1.014 13 residues pruned to eliminate duplicates Z: 12 12.526 2.068 0.139 0.861 1.000 1.000 CB 1.178 12 residues pruned to eliminate duplicates Z: 22 11.482 1.869 0.412 0.564 0.810 0.429 CB 1.102 23 residues pruned to eliminate duplicates Z: 9 9.862 2.073 0.009 0.844 1.000 0.750 CB 1.240 9 residues pruned to eliminate duplicates Z: 15 8.049 1.886 0.202 0.600 0.786 0.571 CB 1.098 15 residues pruned to eliminate duplicates Z: 16 9.472 1.868 0.202 0.452 0.933 0.533 CB 1.225 16 residues pruned to eliminate duplicates Z: 16 14.803 2.008 0.326 0.527 0.933 0.600 CB 1.498 29 residues pruned to eliminate duplicates Z: 14 11.527 1.928 0.337 0.488 0.846 0.385 CB 1.484 14 residues pruned to eliminate duplicates Z: 15 15.402 2.035 0.394 0.555 0.929 0.571 CB 1.481 15 residues pruned to eliminate duplicates Z: 26 15.407 1.893 0.309 0.561 0.880 0.480 CB 1.332 26 residues pruned to eliminate duplicates Z: 12 10.200 1.793 0.679 0.502 0.818 0.455 CB 1.246 9 residues pruned to eliminate duplicates Z: 27 12.413 1.895 0.193 0.600 0.885 0.423 CB 1.106 33 residues pruned to eliminate duplicates Z: 6 7.228 1.932 0.534 0.719 0.800 0.800 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 5.738 1.681 0.333 0.794 0.857 0.714 CB 0.873 7 residues pruned to eliminate duplicates Z: 6 12.156 2.081 0.703 0.656 1.000 0.600 CB 1.326 6 residues pruned to eliminate duplicates 454 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 12 E: 6 F: 6 G: 8 H: 9 I: 13 J: 6 K: 20 L: 13 M: 17 N: 9 O: 9 P: 8 Q: 28 R: 14 S: 13 T: 26 U: 39 V: 12 W: 16 X: 16 Y: 12 Z: 9 Z: 13 Z: 17 Z: 10 Z: 16 Z: 26 Z: 25 Z: 8 CC for partial structure against native data = 16.88 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.489, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.559, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.617, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.617, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4222 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 901 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.976 2.052 -0.099 0.863 1.000 1.000 CB 1.593 B: 11 3.558 1.551 0.573 0.282 0.600 0.300 O 0.983 C: 11 9.753 1.811 0.416 0.865 0.900 0.900 CB 0.979 D: 8 13.161 1.993 0.432 0.864 1.000 0.714 CB 1.278 E: 24 15.338 1.837 0.624 0.400 0.870 0.435 N 1.369 F: 16 8.080 1.887 0.168 0.416 0.733 0.333 CB 1.409 G: 9 9.870 1.656 0.262 0.846 1.000 0.750 O 1.241 6 residues pruned to eliminate duplicates H: 23 11.591 1.981 0.410 0.469 0.864 0.500 CB 1.057 I: 11 12.151 2.073 0.619 0.735 0.700 0.700 CB 1.324 J: 8 10.297 1.869 0.785 0.788 0.857 0.286 CB 1.057 K: 12 6.705 1.933 0.335 0.415 0.727 0.455 CB 1.178 12 residues pruned to eliminate duplicates L: 9 7.731 1.795 0.636 0.736 0.875 0.500 CB 0.861 8 residues pruned to eliminate duplicates M: 6 5.485 1.762 0.184 0.675 1.000 0.800 CB 1.000 N: 7 4.974 1.606 0.372 0.347 1.000 0.667 CB 1.088 O: 9 15.688 2.033 0.426 0.739 1.000 0.500 CB 1.544 8 residues pruned to eliminate duplicates P: 9 3.597 1.843 0.147 0.380 0.625 0.625 CB 1.094 Q: 10 2.167 1.841 0.161 0.139 0.556 0.111 CB 0.951 R: 12 7.457 1.930 -0.051 0.456 0.909 0.636 CB 1.413 12 residues pruned to eliminate duplicates S: 6 9.190 1.634 0.720 0.653 1.000 0.600 CB 1.269 T: 15 8.328 1.644 0.450 0.392 0.857 0.357 CB 1.221 U: 6 8.122 1.894 1.090 0.456 0.800 0.600 CB 1.199 V: 9 4.044 1.511 0.514 0.731 0.625 0.375 CB 0.813 W: 25 9.031 1.836 0.140 0.425 0.792 0.500 CB 1.202 10 residues pruned to eliminate duplicates X: 18 15.374 1.803 0.463 0.780 0.882 0.647 CB 1.251 Y: 9 8.141 1.884 0.000 0.765 0.875 0.750 CB 1.380 9 residues pruned to eliminate duplicates Z: 12 3.156 1.748 0.470 0.250 0.636 0.273 CB 0.776 Z: 8 4.782 1.887 0.062 0.377 0.857 0.571 CB 1.201 Z: 12 6.047 1.648 0.271 0.454 0.727 0.455 CB 1.255 Z: 24 9.803 1.850 0.249 0.381 0.783 0.435 CB 1.284 24 residues pruned to eliminate duplicates Z: 6 6.748 1.910 0.394 0.629 0.800 0.600 CB 1.254 Z: 14 8.509 1.897 0.106 0.750 0.769 0.692 CB 1.170 Z: 12 7.536 1.863 0.024 0.855 1.000 0.909 CB 0.879 12 residues pruned to eliminate duplicates Z: 11 16.990 2.056 0.556 0.848 1.000 0.600 CB 1.246 9 residues pruned to eliminate duplicates Z: 9 3.272 1.709 0.258 0.220 0.750 0.625 CB 0.996 9 residues pruned to eliminate duplicates Z: 8 3.085 1.780 0.591 0.189 0.429 0.286 CB 1.396 7 residues pruned to eliminate duplicates Z: 10 13.331 2.099 0.756 0.729 0.778 0.667 CB 1.262 10 residues pruned to eliminate duplicates Z: 19 11.881 1.893 0.417 0.560 0.944 0.611 CB 1.043 Z: 8 4.207 1.599 0.243 0.761 1.000 0.714 CB 0.635 Z: 20 22.772 1.912 0.553 0.747 1.000 0.474 CB 1.412 15 residues pruned to eliminate duplicates Z: 7 10.991 2.034 0.187 0.845 1.000 1.000 CB 1.382 7 residues pruned to eliminate duplicates Z: 11 8.314 1.827 0.261 0.741 0.800 0.500 CB 1.150 Z: 8 9.039 1.755 0.298 0.762 0.857 0.857 CB 1.386 6 residues pruned to eliminate duplicates Z: 8 6.330 1.879 0.632 0.384 0.857 0.571 CB 1.030 Z: 22 15.871 1.936 0.306 0.629 0.857 0.429 CB 1.415 18 residues pruned to eliminate duplicates Z: 6 2.251 1.652 0.037 0.517 0.800 0.400 CB 0.723 Z: 26 19.380 1.979 0.565 0.678 0.920 0.720 CB 1.155 24 residues pruned to eliminate duplicates Z: 14 18.687 2.115 0.471 0.851 0.846 0.692 CB 1.457 13 residues pruned to eliminate duplicates Z: 8 5.885 1.734 0.576 0.686 0.571 0.571 O 1.201 13 residues pruned to eliminate duplicates Z: 7 12.428 1.937 0.432 0.709 1.000 0.500 CB 1.513 Z: 9 9.881 1.863 0.423 0.888 1.000 0.625 CB 0.949 8 residues pruned to eliminate duplicates Z: 9 5.154 1.795 -0.041 0.681 0.750 0.500 CB 1.195 Z: 6 6.682 1.875 0.496 0.840 1.000 0.800 CB 0.795 5 residues pruned to eliminate duplicates Z: 6 6.583 1.902 0.472 0.751 0.800 0.400 N 1.050 6 residues pruned to eliminate duplicates Z: 11 9.593 1.758 0.287 0.752 0.900 0.700 CB 1.190 Z: 8 7.070 1.771 0.078 0.631 1.000 0.571 CB 1.238 Z: 10 3.391 1.770 0.168 0.363 0.667 0.667 CB 0.951 Z: 7 5.884 1.558 0.703 0.822 0.833 0.833 CB 0.822 Z: 8 13.253 2.018 0.614 0.865 0.857 0.857 CB 1.315 Z: 8 2.838 1.691 0.121 0.328 0.571 0.286 CB 1.196 Z: 9 8.740 1.821 0.468 0.773 0.875 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 8 2.236 1.665 0.164 0.409 0.714 0.571 CB 0.672 Z: 10 4.348 1.571 0.284 0.537 0.778 0.444 CB 0.892 Z: 7 7.102 1.529 0.688 0.764 0.833 0.333 O 1.066 Z: 11 12.494 1.928 0.853 0.851 0.900 0.400 CB 0.910 11 residues pruned to eliminate duplicates Z: 8 5.530 1.717 0.234 0.787 1.000 0.857 CB 0.767 Z: 13 5.977 1.699 0.466 0.367 0.667 0.417 N 1.198 5 residues pruned to eliminate duplicates Z: 15 5.505 1.695 0.227 0.299 0.714 0.429 CB 1.238 Z: 12 8.546 1.756 0.604 0.875 0.909 0.818 CB 0.732 9 residues pruned to eliminate duplicates Z: 10 10.959 1.735 1.531 0.693 0.778 0.444 CB 0.896 10 residues pruned to eliminate duplicates Z: 13 14.492 1.883 0.418 0.878 0.917 0.667 CB 1.240 Z: 15 10.264 1.979 0.096 0.384 0.929 0.571 CB 1.542 16 residues pruned to eliminate duplicates Z: 11 6.491 1.665 0.400 0.425 0.800 0.500 O 1.190 11 residues pruned to eliminate duplicates Z: 8 4.435 1.437 0.282 0.341 1.000 0.429 N 1.082 Z: 9 2.994 1.826 0.135 0.399 0.750 0.625 CB 0.757 4 residues pruned to eliminate duplicates Z: 9 12.404 2.032 0.525 0.888 1.000 0.750 CB 1.020 Z: 24 12.760 1.951 0.084 0.441 0.913 0.478 CB 1.464 29 residues pruned to eliminate duplicates Z: 10 10.112 1.956 0.329 0.885 1.000 0.889 CB 0.936 10 residues pruned to eliminate duplicates Z: 17 17.963 1.848 0.254 0.869 1.000 0.688 CB 1.416 22 residues pruned to eliminate duplicates Z: 6 8.459 1.718 0.918 0.658 0.800 0.800 CB 1.240 Z: 12 5.619 1.896 -0.101 0.359 0.818 0.455 CB 1.415 12 residues pruned to eliminate duplicates Z: 13 19.892 1.959 0.571 0.795 0.917 0.667 N 1.571 13 residues pruned to eliminate duplicates Z: 24 14.425 1.981 0.353 0.443 0.826 0.435 CB 1.440 25 residues pruned to eliminate duplicates Z: 10 7.941 1.785 0.497 0.484 0.778 0.444 CB 1.294 9 residues pruned to eliminate duplicates Z: 8 15.033 1.996 0.364 0.832 1.000 0.429 CB 1.567 6 1.412 1.289 0.573 0.292 0.600 0.400 N 0.656 ? Z: 6 7.490 1.510 0.724 0.819 1.000 0.600 N 0.975 Z: 6 3.117 1.269 0.223 0.440 1.000 0.400 N 0.956 Z: 22 6.580 1.543 0.609 0.224 0.714 0.286 N 1.119 Z: 6 4.986 1.364 0.452 0.567 1.000 0.600 O 1.055 Z: 13 11.026 1.641 0.454 0.877 0.833 0.667 N 1.162 26 residues pruned to eliminate duplicates Z: 6 6.086 1.658 0.647 0.504 0.800 0.600 N 1.241 Z: 10 12.173 1.959 0.478 0.732 0.889 0.667 CB 1.280 10 residues pruned to eliminate duplicates Z: 8 8.745 1.709 0.502 0.745 0.857 0.714 CB 1.207 8 residues pruned to eliminate duplicates Z: 17 18.207 1.915 0.254 0.796 1.000 0.688 CB 1.463 17 residues pruned to eliminate duplicates Z: 7 2.035 1.587 0.367 0.291 0.667 0.333 CB 0.726 Z: 26 15.473 1.900 0.351 0.559 0.920 0.440 CB 1.237 26 residues pruned to eliminate duplicates Z: 6 7.178 1.644 0.546 0.470 1.000 0.600 O 1.303 Z: 17 19.364 1.919 0.484 0.792 0.938 0.562 CB 1.403 17 residues pruned to eliminate duplicates Z: 10 6.355 1.609 0.619 0.305 0.778 0.556 O 1.298 Z: 10 16.914 2.205 0.472 0.852 1.000 0.778 CB 1.284 11 residues pruned to eliminate duplicates Z: 11 6.542 1.664 0.082 0.777 1.000 0.700 CB 0.900 Z: 9 3.240 1.631 0.382 0.815 0.875 0.625 CB 0.442 Z: 6 4.634 1.541 0.160 0.620 1.000 0.600 CB 1.035 Z: 10 16.959 2.198 0.313 0.812 1.000 0.667 CB 1.492 10 residues pruned to eliminate duplicates Z: 7 5.408 1.856 0.003 0.490 0.833 0.333 CB 1.438 8 residues pruned to eliminate duplicates Z: 21 14.316 2.022 0.375 0.523 0.900 0.600 CB 1.250 21 residues pruned to eliminate duplicates Z: 12 6.283 1.708 0.320 0.352 0.727 0.455 N 1.355 7 residues pruned to eliminate duplicates Z: 17 9.177 1.920 0.217 0.411 0.875 0.375 CB 1.232 17 residues pruned to eliminate duplicates Z: 7 5.357 1.894 0.328 0.812 1.000 1.000 CB 0.663 Z: 13 15.643 1.978 0.341 0.724 0.917 0.417 CB 1.517 13 residues pruned to eliminate duplicates Z: 10 8.750 1.756 0.328 0.581 0.889 0.667 CB 1.302 Z: 16 19.777 1.981 0.339 0.809 1.000 0.667 CB 1.471 17 residues pruned to eliminate duplicates Z: 13 11.069 1.728 0.299 0.787 0.917 0.667 CB 1.207 11 residues pruned to eliminate duplicates Z: 17 13.477 1.752 0.503 0.760 0.812 0.312 CB 1.250 17 residues pruned to eliminate duplicates Z: 10 4.319 1.731 0.171 0.708 0.667 0.333 O 0.882 10 residues pruned to eliminate duplicates Z: 12 16.117 1.926 0.401 0.845 1.000 0.909 CB 1.339 Z: 8 9.262 1.664 0.683 0.610 1.000 0.857 N 1.126 10 residues pruned to eliminate duplicates Z: 15 8.175 1.896 0.504 0.837 0.857 0.643 CB 0.669 9 residues pruned to eliminate duplicates Z: 28 10.185 1.822 0.307 0.401 0.778 0.407 CB 1.175 28 residues pruned to eliminate duplicates Z: 13 4.852 1.625 -0.090 0.736 0.917 0.750 CB 0.835 Z: 9 7.984 1.874 0.129 0.531 0.875 0.625 CB 1.479 8 residues pruned to eliminate duplicates Z: 8 5.144 1.901 0.085 0.368 0.857 0.429 CB 1.267 6 residues pruned to eliminate duplicates Z: 15 4.040 1.594 0.229 0.233 0.714 0.357 CB 1.053 Z: 12 6.339 1.816 0.288 0.348 0.909 0.636 CB 1.060 10 residues pruned to eliminate duplicates Z: 6 2.945 1.694 0.285 0.353 0.600 0.400 CB 1.182 6 residues pruned to eliminate duplicates Z: 19 14.820 1.954 0.264 0.766 0.944 0.611 CB 1.183 19 residues pruned to eliminate duplicates Z: 9 12.135 1.901 0.619 0.745 0.750 0.625 CB 1.493 7 residues pruned to eliminate duplicates 6 1.623 1.712 -0.207 0.493 1.000 0.600 CB 0.539 ? Z: 12 8.505 1.752 0.417 0.578 0.727 0.455 N 1.318 12 residues pruned to eliminate duplicates Z: 12 7.107 1.802 0.402 0.866 0.909 0.636 CB 0.683 9 residues pruned to eliminate duplicates Z: 25 20.640 1.953 0.650 0.650 0.917 0.500 CB 1.241 25 residues pruned to eliminate duplicates Z: 8 9.349 1.712 0.450 0.769 0.857 0.714 CB 1.309 Z: 17 11.081 2.030 0.182 0.485 0.812 0.625 CB 1.444 17 residues pruned to eliminate duplicates Z: 6 4.611 1.806 -0.109 0.717 1.000 0.600 CB 1.053 Z: 7 4.518 1.568 0.389 0.443 0.833 0.333 CB 1.078 Z: 9 10.386 2.075 0.327 0.818 0.750 0.625 CB 1.349 8 residues pruned to eliminate duplicates Z: 10 2.679 1.810 0.023 0.348 0.667 0.667 CB 0.852 10 residues pruned to eliminate duplicates Z: 7 5.745 1.717 0.280 0.611 0.833 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 10 5.659 1.683 0.259 0.545 0.778 0.333 CB 1.095 Z: 14 20.128 1.950 0.500 0.756 0.923 0.692 N 1.646 14 residues pruned to eliminate duplicates Z: 14 10.433 1.849 0.593 0.506 0.692 0.538 CB 1.410 14 residues pruned to eliminate duplicates Z: 14 8.571 1.814 0.433 0.849 0.923 0.615 CB 0.735 14 residues pruned to eliminate duplicates Z: 17 8.014 1.738 0.656 0.463 0.688 0.250 CB 1.052 17 residues pruned to eliminate duplicates Z: 13 9.352 1.871 0.538 0.483 0.833 0.333 CB 1.145 13 residues pruned to eliminate duplicates Z: 14 7.107 1.785 0.359 0.378 0.769 0.538 CB 1.203 Z: 11 5.461 1.495 0.202 0.454 1.000 0.500 CB 1.008 14 residues pruned to eliminate duplicates Z: 9 6.621 1.846 0.569 0.271 0.875 0.500 O 1.198 Z: 8 4.386 1.548 0.426 0.853 0.857 0.714 CB 0.648 Z: 6 7.278 1.659 0.347 0.727 1.000 0.800 CB 1.188 Z: 6 2.788 1.776 -0.014 0.389 1.000 0.800 CB 0.801 Z: 16 19.771 1.977 0.320 0.827 1.000 0.733 CB 1.474 16 residues pruned to eliminate duplicates Z: 7 10.403 1.991 0.443 0.850 0.833 0.500 CB 1.314 7 residues pruned to eliminate duplicates Z: 8 10.688 1.751 0.229 0.739 1.000 0.857 CB 1.515 8 residues pruned to eliminate duplicates Z: 14 7.464 1.864 0.139 0.777 1.000 0.846 CB 0.763 Z: 12 17.085 1.717 0.686 0.789 1.000 0.909 CB 1.381 11 residues pruned to eliminate duplicates Z: 8 3.959 1.737 0.182 0.598 0.571 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 11 14.258 1.934 0.573 0.817 0.900 0.600 CB 1.251 12 residues pruned to eliminate duplicates Z: 9 4.621 1.351 0.161 0.679 0.875 0.500 CB 1.009 Z: 6 3.189 1.597 -0.093 0.569 0.800 0.600 N 1.151 Z: 26 17.724 1.914 0.511 0.575 0.920 0.480 CB 1.239 26 residues pruned to eliminate duplicates Z: 8 2.463 1.602 0.695 0.213 0.571 0.429 CB 0.842 Z: 14 12.945 1.803 0.236 0.853 1.000 0.846 CB 1.191 14 residues pruned to eliminate duplicates Z: 13 4.456 1.495 0.456 0.278 0.750 0.417 N 1.012 13 residues pruned to eliminate duplicates Z: 6 4.086 1.718 0.471 0.612 0.800 0.400 CB 0.812 Z: 15 12.598 1.798 0.455 0.837 1.000 0.714 CB 0.963 14 residues pruned to eliminate duplicates Z: 20 21.976 1.901 0.471 0.838 0.947 0.789 CB 1.423 20 residues pruned to eliminate duplicates Z: 16 12.101 1.835 0.369 0.522 0.933 0.467 CB 1.303 12 residues pruned to eliminate duplicates Z: 7 9.393 1.677 0.441 0.683 1.000 0.500 CB 1.342 22 residues pruned to eliminate duplicates Z: 9 11.170 1.932 0.539 0.860 1.000 0.875 CB 0.977 8 residues pruned to eliminate duplicates Z: 8 4.266 1.638 0.208 0.615 1.000 0.714 CB 0.731 Z: 10 8.709 1.675 0.400 0.640 0.889 0.667 N 1.222 7 residues pruned to eliminate duplicates Z: 7 5.206 1.650 0.551 0.700 0.667 0.333 N 1.039 9 residues pruned to eliminate duplicates Z: 6 4.449 1.642 0.531 0.265 0.800 0.600 N 1.293 6 1.583 1.719 0.132 0.803 0.800 0.800 CB 0.349 ? Z: 15 12.409 1.749 0.319 0.729 1.000 0.643 CB 1.170 Z: 9 10.055 1.954 0.869 0.878 1.000 0.750 CB 0.706 10 residues pruned to eliminate duplicates Z: 11 5.309 1.665 0.161 0.535 0.900 0.400 N 0.932 Z: 6 2.419 1.240 0.505 0.282 0.800 0.600 CB 0.927 Z: 21 13.471 1.919 0.243 0.621 0.950 0.550 CB 1.185 27 residues pruned to eliminate duplicates Z: 12 5.569 1.824 0.495 0.626 0.636 0.364 CB 0.859 12 residues pruned to eliminate duplicates Z: 10 5.368 1.701 0.233 0.691 0.889 0.333 CB 0.806 10 residues pruned to eliminate duplicates Z: 7 11.977 1.970 0.274 0.837 1.000 0.833 CB 1.456 7 residues pruned to eliminate duplicates Z: 12 11.090 1.796 0.428 0.804 0.909 0.545 CB 1.099 12 residues pruned to eliminate duplicates Z: 14 5.175 1.530 0.611 0.197 0.692 0.154 CB 1.207 Z: 20 22.323 1.882 0.685 0.723 0.947 0.263 CB 1.394 20 residues pruned to eliminate duplicates Z: 7 5.177 2.066 0.283 0.878 0.833 0.667 CB 0.694 7 residues pruned to eliminate duplicates Z: 11 7.673 1.832 0.289 0.666 0.800 0.500 CB 1.102 Z: 10 6.159 1.717 0.284 0.429 0.889 0.556 CB 1.127 5 residues pruned to eliminate duplicates Z: 8 9.298 1.743 0.333 0.853 1.000 1.000 CB 1.118 Z: 6 3.564 1.443 0.917 0.573 0.600 0.400 CB 0.896 Z: 9 8.912 1.875 0.396 0.810 1.000 0.750 CB 0.919 Z: 8 7.052 1.544 0.463 0.667 0.857 0.571 CB 1.180 7 residues pruned to eliminate duplicates Z: 6 6.012 1.683 0.181 0.761 1.000 0.800 CB 1.073 6 residues pruned to eliminate duplicates Z: 6 2.807 1.566 0.460 0.359 0.800 0.600 CB 0.799 Z: 12 4.810 1.651 -0.164 0.381 1.000 0.727 CB 1.193 10 residues pruned to eliminate duplicates Z: 8 2.598 1.547 0.445 0.386 0.571 0.286 N 0.868 Z: 9 6.295 1.961 0.271 0.356 0.875 0.625 CB 1.192 Z: 7 4.488 1.800 0.725 0.244 0.667 0.500 N 1.190 Z: 10 13.230 1.968 0.280 0.699 1.000 0.778 CB 1.460 10 residues pruned to eliminate duplicates Z: 6 6.818 1.453 1.059 0.599 0.800 0.400 N 1.160 Z: 7 6.006 1.701 0.120 0.753 1.000 0.667 O 1.027 5 residues pruned to eliminate duplicates Z: 6 7.691 1.918 0.363 0.575 0.800 0.600 N 1.530 6 residues pruned to eliminate duplicates Z: 13 5.044 1.643 0.495 0.351 0.583 0.250 CB 1.194 Z: 6 4.713 1.491 0.212 0.423 1.000 0.800 N 1.264 Z: 9 2.880 1.337 0.288 0.164 0.875 0.250 CB 1.017 Z: 12 9.572 1.967 0.174 0.780 0.909 0.727 CB 1.074 12 residues pruned to eliminate duplicates Z: 12 7.575 1.682 0.386 0.557 0.909 0.545 CB 1.020 Z: 10 3.264 1.488 0.253 0.266 0.667 0.111 N 1.142 Z: 7 3.620 1.801 -0.149 0.452 1.000 0.833 CB 1.013 6 residues pruned to eliminate duplicates Z: 12 8.370 2.074 -0.070 0.526 0.818 0.545 CB 1.558 12 residues pruned to eliminate duplicates 6 0.822 1.122 0.197 0.399 0.800 0.600 CB 0.381 ? Z: 13 13.460 1.941 0.521 0.846 0.917 0.667 CB 1.066 13 residues pruned to eliminate duplicates Z: 12 5.955 1.727 0.005 0.378 0.818 0.455 CB 1.439 12 residues pruned to eliminate duplicates Z: 15 4.380 1.705 0.326 0.327 0.714 0.357 CB 0.876 6 1.931 1.501 0.640 0.449 0.600 0.400 CB 0.616 ? Z: 12 8.415 1.770 0.564 0.638 0.727 0.545 CB 1.107 12 residues pruned to eliminate duplicates Z: 6 4.781 1.780 0.052 0.654 1.000 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 12 5.958 1.790 0.241 0.478 0.818 0.636 CB 1.011 12 residues pruned to eliminate duplicates Z: 17 14.564 1.871 0.160 0.818 1.000 0.938 CB 1.274 17 residues pruned to eliminate duplicates Z: 15 13.472 1.860 0.500 0.644 0.786 0.500 CB 1.435 12 residues pruned to eliminate duplicates Z: 9 3.634 1.523 0.440 0.196 0.750 0.625 CB 1.122 Z: 10 2.568 1.531 0.185 0.165 0.778 0.333 N 0.911 Z: 13 4.969 1.533 0.545 0.466 0.833 0.417 CB 0.752 Z: 11 7.528 1.570 0.548 0.401 0.900 0.300 N 1.208 Z: 14 11.607 1.799 0.349 0.567 0.846 0.615 CB 1.469 13 residues pruned to eliminate duplicates Z: 9 3.760 1.680 0.479 0.320 0.625 0.375 CB 1.043 Z: 10 5.162 1.625 0.289 0.557 0.778 0.444 N 0.999 10 residues pruned to eliminate duplicates Z: 10 2.509 1.695 0.404 0.225 0.444 0.333 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 5.631 1.629 0.690 0.236 0.875 0.375 N 1.123 Z: 14 7.951 1.519 0.330 0.719 0.923 0.615 CB 0.970 Z: 18 19.662 1.849 0.673 0.854 0.941 0.588 CB 1.210 18 residues pruned to eliminate duplicates Z: 13 5.648 1.727 0.545 0.224 0.750 0.250 CB 1.126 Z: 7 7.204 1.881 0.146 0.826 1.000 0.833 CB 1.029 7 residues pruned to eliminate duplicates Z: 6 5.715 1.662 0.218 0.865 1.000 0.800 CB 0.924 Z: 12 5.337 1.505 0.532 0.283 0.727 0.273 CB 1.226 13 residues pruned to eliminate duplicates Z: 9 4.163 1.620 0.806 0.241 0.750 0.375 CB 0.905 Z: 7 3.326 1.408 0.257 0.322 0.833 0.667 C 1.120 Z: 7 4.083 1.604 0.319 0.336 0.833 0.500 CB 1.131 Z: 8 8.533 1.845 0.429 0.809 0.857 0.571 CB 1.090 8 residues pruned to eliminate duplicates Z: 9 5.811 1.647 0.870 0.470 0.750 0.375 CB 0.917 9 residues pruned to eliminate duplicates Z: 7 5.067 1.664 -0.049 0.602 1.000 0.333 O 1.185 Z: 9 6.484 1.538 0.330 0.793 0.875 0.625 N 0.991 9 residues pruned to eliminate duplicates Z: 15 9.135 1.593 0.719 0.748 0.786 0.571 CB 0.909 11 residues pruned to eliminate duplicates Z: 9 7.746 1.776 0.420 0.501 0.875 0.500 N 1.240 13 residues pruned to eliminate duplicates Z: 6 7.247 1.805 0.328 0.673 1.000 0.800 CB 1.152 6 residues pruned to eliminate duplicates Z: 8 9.572 1.790 0.347 0.699 0.857 0.714 O 1.460 8 residues pruned to eliminate duplicates 6 1.640 1.063 0.460 0.427 0.800 0.400 N 0.637 ? Z: 15 5.372 1.531 0.689 0.257 0.786 0.429 CB 0.934 Z: 6 2.538 1.479 0.109 0.371 0.600 0.600 O 1.324 Z: 11 6.307 1.750 0.779 0.594 0.800 0.500 CB 0.732 11 residues pruned to eliminate duplicates Z: 11 3.846 1.547 0.116 0.394 0.800 0.400 CB 0.985 Z: 17 8.557 1.737 0.558 0.352 0.875 0.500 CB 1.061 32 residues pruned to eliminate duplicates Z: 6 3.228 1.861 0.842 0.673 0.800 0.400 CB 0.449 Z: 17 16.217 1.930 0.798 0.626 0.938 0.688 CB 1.107 33 residues pruned to eliminate duplicates Z: 16 8.277 1.813 0.158 0.417 1.000 0.533 CB 1.110 16 residues pruned to eliminate duplicates Z: 20 6.785 1.827 0.149 0.339 0.789 0.263 CB 1.119 12 residues pruned to eliminate duplicates Z: 8 8.213 1.847 0.463 0.572 1.000 0.286 CB 1.072 5 residues pruned to eliminate duplicates Z: 11 6.418 1.573 0.163 0.510 1.000 0.400 CB 1.099 Z: 6 2.390 1.566 0.620 0.294 0.800 0.400 CB 0.663 Z: 8 5.986 1.496 0.409 0.505 0.857 0.571 N 1.247 Z: 11 8.093 1.496 0.480 0.575 0.900 0.500 N 1.195 11 residues pruned to eliminate duplicates Z: 13 6.630 1.643 0.366 0.457 0.833 0.500 CB 1.069 13 residues pruned to eliminate duplicates Z: 10 5.029 1.787 0.309 0.272 0.667 0.556 CB 1.392 10 residues pruned to eliminate duplicates Z: 6 2.650 2.028 0.613 0.303 0.600 0.600 CB 0.752 Z: 6 2.784 1.655 0.529 0.878 1.000 1.000 CB 0.357 7 residues pruned to eliminate duplicates Z: 6 4.304 1.566 0.462 0.502 0.800 0.600 CB 1.050 Z: 7 7.362 1.868 0.482 0.812 1.000 1.000 CB 0.828 7 residues pruned to eliminate duplicates Z: 8 4.919 1.510 0.508 0.576 0.714 0.714 CB 1.062 Z: 22 9.607 1.917 0.160 0.349 0.810 0.286 CB 1.371 22 residues pruned to eliminate duplicates 8 1.978 1.357 0.262 0.320 0.857 0.571 CB 0.621 ? Z: 7 3.587 1.424 0.478 0.376 1.000 0.833 O 0.794 Z: 12 4.432 1.464 0.624 0.309 0.636 0.182 CB 1.091 Z: 12 11.313 1.873 0.401 0.662 0.909 0.636 CB 1.231 11 residues pruned to eliminate duplicates Z: 7 3.333 1.600 0.061 0.369 0.833 0.333 CB 1.107 7 residues pruned to eliminate duplicates Z: 18 8.033 1.808 0.500 0.271 0.824 0.412 N 1.131 18 residues pruned to eliminate duplicates Z: 13 13.444 1.857 0.610 0.810 0.917 0.417 CB 1.081 13 residues pruned to eliminate duplicates Z: 8 4.100 1.901 0.205 0.469 0.714 0.714 CB 0.977 8 residues pruned to eliminate duplicates Z: 11 8.357 1.732 0.713 0.623 0.800 0.500 CB 0.991 11 residues pruned to eliminate duplicates Z: 9 6.032 1.728 0.623 0.602 0.750 0.250 CB 0.920 9 residues pruned to eliminate duplicates Z: 7 2.920 1.685 0.098 0.384 0.667 0.333 CB 1.094 Z: 10 4.789 1.681 0.031 0.535 0.889 0.333 CB 1.001 10 residues pruned to eliminate duplicates Z: 8 6.267 1.686 0.160 0.651 1.000 0.714 CB 1.052 8 residues pruned to eliminate duplicates Z: 16 20.070 1.988 0.288 0.842 1.000 0.867 CB 1.508 16 residues pruned to eliminate duplicates Z: 9 5.766 1.763 0.650 0.608 0.625 0.500 CB 1.012 9 residues pruned to eliminate duplicates 7 1.094 1.174 0.007 0.349 0.833 0.667 O 0.534 ? Z: 6 4.005 1.440 0.436 0.503 0.800 0.400 N 1.079 Z: 9 5.641 1.636 0.642 0.402 0.750 0.250 CB 1.098 9 residues pruned to eliminate duplicates Z: 16 6.705 1.907 0.043 0.548 0.733 0.333 N 1.133 16 residues pruned to eliminate duplicates Z: 12 16.158 1.840 0.498 0.847 1.000 1.000 CB 1.312 11 residues pruned to eliminate duplicates Z: 10 5.102 1.591 0.360 0.435 0.667 0.222 CB 1.261 Z: 8 3.247 1.617 0.182 0.325 0.714 0.429 CB 1.090 Z: 9 6.015 1.618 0.358 0.421 0.875 0.250 CB 1.202 10 residues pruned to eliminate duplicates Z: 7 3.859 1.495 0.273 0.495 1.000 0.333 CB 0.832 Z: 11 7.802 1.884 0.460 0.425 0.800 0.400 N 1.212 12 residues pruned to eliminate duplicates 6 1.983 1.154 0.057 0.625 1.000 0.600 CB 0.647 ? Z: 9 5.430 1.636 0.736 0.394 0.750 0.500 CB 1.009 6 residues pruned to eliminate duplicates Z: 7 4.066 1.660 0.350 0.350 0.667 0.500 N 1.307 6 1.092 1.427 0.106 0.266 0.600 0.200 N 0.673 ? Z: 7 3.490 1.503 0.213 0.337 0.833 0.500 N 1.120 Z: 10 6.308 1.742 0.617 0.514 0.778 0.444 CB 0.946 9 residues pruned to eliminate duplicates Z: 12 6.484 1.617 0.654 0.489 0.727 0.455 N 1.016 Z: 10 10.187 1.891 0.464 0.401 0.889 0.444 N 1.531 10 residues pruned to eliminate duplicates Z: 7 4.848 1.498 0.581 0.785 1.000 1.000 CB 0.650 Z: 7 2.793 1.535 0.737 0.555 0.833 0.667 CB 0.486 Z: 8 6.434 1.170 0.998 0.833 1.000 0.857 CB 0.781 Z: 8 3.351 1.590 0.443 0.231 0.714 0.286 CB 1.058 6 1.648 1.394 0.683 0.242 0.600 0.400 O 0.705 ? Z: 38 16.286 1.827 0.437 0.466 0.865 0.432 CB 1.220 39 residues pruned to eliminate duplicates Z: 6 3.458 1.630 0.601 0.768 0.800 0.600 CB 0.584 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.669 1.887 0.365 0.302 0.875 0.625 O 1.500 Z: 6 2.743 1.667 0.006 0.314 0.800 0.600 CB 1.123 Z: 6 4.786 1.495 0.619 0.464 1.000 0.600 CB 0.917 Z: 6 6.516 1.639 0.226 0.718 1.000 0.600 N 1.191 Z: 7 5.416 1.306 0.422 0.812 1.000 0.833 O 0.908 6 residues pruned to eliminate duplicates 6 1.353 1.703 0.314 0.375 0.800 0.800 CB 0.386 ? Z: 6 3.776 1.519 0.685 0.343 0.800 0.200 CB 0.978 6 residues pruned to eliminate duplicates Z: 10 7.084 1.850 0.247 0.364 0.778 0.444 N 1.524 10 residues pruned to eliminate duplicates Z: 18 5.293 1.722 0.431 0.334 0.706 0.412 CB 0.885 13 residues pruned to eliminate duplicates Z: 9 3.047 1.378 0.491 0.281 0.875 0.625 CB 0.767 Z: 6 5.432 1.415 0.714 0.357 1.000 0.600 CB 1.169 6 residues pruned to eliminate duplicates Z: 6 4.421 1.651 0.434 0.450 0.800 0.200 N 1.099 Z: 6 3.717 1.292 0.833 0.415 1.000 0.600 N 0.767 Z: 8 4.107 1.611 0.440 0.488 0.571 0.143 N 1.185 8 residues pruned to eliminate duplicates Z: 12 9.063 1.919 0.195 0.586 0.818 0.364 N 1.342 12 residues pruned to eliminate duplicates Z: 11 10.219 1.873 0.425 0.504 0.900 0.100 N 1.340 10 residues pruned to eliminate duplicates Z: 7 7.393 1.639 0.772 0.618 0.833 0.667 CB 1.116 7 residues pruned to eliminate duplicates Z: 7 9.103 1.501 0.743 0.829 1.000 0.667 CB 1.069 7 residues pruned to eliminate duplicates Z: 6 10.170 1.768 0.653 0.633 1.000 1.000 O 1.375 6 residues pruned to eliminate duplicates Z: 9 6.661 1.582 0.542 0.567 0.875 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 15 21.373 1.938 0.599 0.678 1.000 0.571 CB 1.564 15 residues pruned to eliminate duplicates Z: 13 23.695 2.006 0.567 0.830 1.000 0.667 CB 1.636 13 residues pruned to eliminate duplicates Z: 19 21.356 1.951 0.408 0.777 1.000 0.611 CB 1.435 19 residues pruned to eliminate duplicates Z: 20 14.331 1.906 0.205 0.638 0.895 0.474 CB 1.406 20 residues pruned to eliminate duplicates Z: 22 14.817 1.863 0.307 0.635 0.905 0.571 CB 1.292 22 residues pruned to eliminate duplicates Z: 16 17.070 1.975 0.596 0.588 0.867 0.600 CB 1.483 16 residues pruned to eliminate duplicates Z: 23 16.208 1.843 0.446 0.615 0.909 0.591 CB 1.279 23 residues pruned to eliminate duplicates Z: 18 22.038 1.972 0.671 0.816 1.000 0.647 CB 1.233 18 residues pruned to eliminate duplicates Z: 14 16.944 2.007 0.281 0.837 0.923 0.846 CB 1.481 14 residues pruned to eliminate duplicates Z: 15 21.405 2.043 0.466 0.799 1.000 0.714 CB 1.470 15 residues pruned to eliminate duplicates Z: 19 17.654 1.988 0.533 0.717 0.833 0.556 CB 1.347 19 residues pruned to eliminate duplicates Z: 19 22.178 1.996 0.487 0.784 0.944 0.611 CB 1.452 19 residues pruned to eliminate duplicates Z: 20 23.854 1.973 0.453 0.756 1.000 0.737 CB 1.520 20 residues pruned to eliminate duplicates Z: 18 18.352 2.009 0.624 0.722 0.824 0.647 CB 1.355 18 residues pruned to eliminate duplicates Z: 21 16.968 1.818 0.628 0.650 0.850 0.450 CB 1.311 21 residues pruned to eliminate duplicates Z: 21 19.045 1.868 0.573 0.664 0.900 0.550 CB 1.382 21 residues pruned to eliminate duplicates Z: 18 18.517 1.971 0.545 0.748 0.882 0.647 CB 1.340 18 residues pruned to eliminate duplicates Z: 8 7.067 1.624 0.527 0.618 1.000 0.429 CB 0.963 8 residues pruned to eliminate duplicates Z: 17 7.684 1.723 0.352 0.421 0.750 0.312 CB 1.194 17 residues pruned to eliminate duplicates Z: 15 16.300 1.956 0.471 0.679 1.000 0.500 CB 1.284 13 residues pruned to eliminate duplicates Z: 16 13.686 1.800 0.555 0.781 0.933 0.600 CB 1.055 16 residues pruned to eliminate duplicates Z: 14 16.930 1.925 0.486 0.730 1.000 0.615 CB 1.335 15 residues pruned to eliminate duplicates Z: 14 17.636 1.835 0.525 0.846 1.000 0.615 CB 1.298 13 residues pruned to eliminate duplicates Z: 14 11.565 1.841 0.654 0.799 0.769 0.462 CB 1.054 14 residues pruned to eliminate duplicates Z: 10 7.291 1.914 0.569 0.648 0.778 0.444 CB 0.906 10 residues pruned to eliminate duplicates Z: 10 10.789 1.932 0.705 0.696 0.889 0.444 CB 1.028 9 residues pruned to eliminate duplicates Z: 8 9.244 1.919 0.668 0.742 1.000 0.571 CB 0.879 8 residues pruned to eliminate duplicates Z: 9 6.495 1.979 0.659 0.654 0.750 0.625 CB 0.808 9 residues pruned to eliminate duplicates Z: 11 10.939 1.997 0.684 0.561 0.800 0.600 CB 1.213 11 residues pruned to eliminate duplicates Z: 8 7.123 1.400 0.887 0.601 0.857 0.286 CB 1.080 Z: 15 9.652 1.582 0.662 0.759 0.857 0.429 CB 0.909 21 residues pruned to eliminate duplicates Z: 8 9.351 1.672 0.759 0.705 0.857 0.714 CB 1.164 8 residues pruned to eliminate duplicates Z: 15 9.193 1.596 0.740 0.502 0.786 0.357 CB 1.124 15 residues pruned to eliminate duplicates Z: 7 3.804 1.545 0.314 0.404 0.833 0.500 CB 1.016 7 residues pruned to eliminate duplicates Z: 7 5.313 1.701 0.065 0.396 1.000 0.667 C 1.336 7 residues pruned to eliminate duplicates Z: 6 2.531 1.831 0.176 0.637 0.800 0.400 CB 0.578 6 residues pruned to eliminate duplicates Z: 7 3.094 1.592 0.025 0.380 0.833 0.167 CB 1.056 7 residues pruned to eliminate duplicates Z: 10 4.903 1.659 0.454 0.429 0.778 0.556 CB 0.938 10 residues pruned to eliminate duplicates Z: 11 5.063 1.749 0.444 0.639 0.900 0.400 CB 0.618 11 residues pruned to eliminate duplicates Z: 9 5.723 1.727 0.321 0.657 1.000 0.750 CB 0.766 9 residues pruned to eliminate duplicates Z: 7 3.736 1.700 0.788 0.843 0.833 0.667 CB 0.448 7 residues pruned to eliminate duplicates Z: 10 8.687 1.819 0.650 0.712 0.778 0.667 CB 1.023 10 residues pruned to eliminate duplicates Z: 10 10.375 1.989 0.399 0.743 0.778 0.333 CB 1.286 9 residues pruned to eliminate duplicates Z: 8 12.359 2.134 0.720 0.862 0.857 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 15 10.431 1.812 0.566 0.525 0.857 0.357 CB 1.119 15 residues pruned to eliminate duplicates Z: 13 8.669 1.795 0.723 0.562 0.833 0.583 CB 0.914 13 residues pruned to eliminate duplicates Z: 10 11.834 2.018 0.532 0.728 0.778 0.444 CB 1.336 10 residues pruned to eliminate duplicates Z: 10 10.466 1.890 0.634 0.657 0.778 0.667 CB 1.255 10 residues pruned to eliminate duplicates Z: 14 8.792 1.773 0.558 0.536 0.692 0.385 CB 1.230 11 residues pruned to eliminate duplicates Z: 8 9.398 1.849 0.247 0.703 1.000 0.571 CB 1.281 Z: 7 4.940 1.903 -0.035 0.631 0.833 0.667 CB 1.166 13 residues pruned to eliminate duplicates Z: 9 9.051 1.889 0.201 0.702 1.000 0.500 CB 1.173 9 residues pruned to eliminate duplicates Z: 10 9.031 1.768 0.449 0.742 0.889 0.889 CB 1.064 8 residues pruned to eliminate duplicates Z: 9 7.612 1.758 0.328 0.685 1.000 0.500 CB 0.972 9 residues pruned to eliminate duplicates Z: 17 6.732 1.744 0.236 0.444 0.688 0.500 N 1.203 17 residues pruned to eliminate duplicates Z: 9 7.263 1.731 0.633 0.456 0.750 0.625 N 1.266 9 residues pruned to eliminate duplicates 7 1.706 1.607 0.001 0.227 0.667 0.500 CB 0.893 ? Z: 8 8.833 1.804 0.473 0.600 0.857 0.571 CB 1.333 8 residues pruned to eliminate duplicates Z: 8 11.035 1.722 0.537 0.652 1.000 0.714 CB 1.368 8 residues pruned to eliminate duplicates Z: 8 9.059 1.686 0.348 0.613 1.000 0.714 CB 1.353 8 residues pruned to eliminate duplicates Z: 9 7.472 1.800 0.259 0.610 0.750 0.750 CB 1.400 9 residues pruned to eliminate duplicates Z: 10 9.894 1.629 0.548 0.630 0.889 0.667 CB 1.303 9 residues pruned to eliminate duplicates Z: 6 3.541 2.118 -0.209 0.519 0.800 0.400 CB 1.159 6 residues pruned to eliminate duplicates Z: 17 8.682 1.894 0.148 0.483 0.812 0.438 CB 1.250 17 residues pruned to eliminate duplicates Z: 25 8.196 1.898 0.242 0.341 0.792 0.292 CB 1.066 25 residues pruned to eliminate duplicates Z: 19 6.631 1.936 0.160 0.374 0.667 0.333 CB 1.194 19 residues pruned to eliminate duplicates Z: 15 14.218 2.030 0.354 0.471 0.929 0.643 CB 1.533 15 residues pruned to eliminate duplicates Z: 15 13.176 1.938 0.495 0.601 0.857 0.500 CB 1.288 18 residues pruned to eliminate duplicates Z: 13 16.879 1.731 0.735 0.835 0.917 0.500 N 1.325 10 residues pruned to eliminate duplicates Z: 9 7.948 1.765 0.482 0.620 0.750 0.375 CB 1.278 9 residues pruned to eliminate duplicates Z: 22 9.897 1.950 0.335 0.533 0.810 0.476 CB 0.992 22 residues pruned to eliminate duplicates Z: 14 12.405 1.879 0.495 0.582 0.846 0.385 CB 1.338 14 residues pruned to eliminate duplicates Z: 14 12.847 1.865 0.512 0.634 0.846 0.385 CB 1.317 14 residues pruned to eliminate duplicates Z: 27 12.466 1.957 0.162 0.479 0.885 0.423 CB 1.241 27 residues pruned to eliminate duplicates Z: 28 11.555 1.906 0.285 0.510 0.815 0.444 CB 1.103 28 residues pruned to eliminate duplicates Z: 27 15.486 1.959 0.424 0.593 0.846 0.538 CB 1.177 26 residues pruned to eliminate duplicates Z: 14 17.746 1.877 0.504 0.869 1.000 0.692 CB 1.273 14 residues pruned to eliminate duplicates Z: 14 19.375 1.838 0.664 0.893 1.000 0.846 CB 1.262 14 residues pruned to eliminate duplicates Z: 6 7.753 1.803 0.224 0.855 1.000 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 12 13.984 1.917 0.332 0.818 1.000 0.636 CB 1.253 12 residues pruned to eliminate duplicates Z: 14 5.491 1.763 0.124 0.374 0.769 0.462 CB 1.143 21 residues pruned to eliminate duplicates Z: 6 2.501 1.624 0.649 0.154 0.600 0.000 N 1.063 6 residues pruned to eliminate duplicates Z: 13 5.654 1.811 0.321 0.211 0.750 0.250 CB 1.279 13 residues pruned to eliminate duplicates Z: 11 6.321 1.805 0.307 0.257 0.800 0.600 N 1.399 11 residues pruned to eliminate duplicates Z: 11 7.835 1.800 0.474 0.270 0.900 0.500 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 5.249 1.573 0.362 0.597 0.800 0.200 CB 1.248 7 residues pruned to eliminate duplicates Z: 8 6.645 1.835 0.298 0.176 1.000 0.429 CB 1.561 8 residues pruned to eliminate duplicates Z: 8 6.685 1.713 0.230 0.500 1.000 0.857 CB 1.200 6 residues pruned to eliminate duplicates Z: 13 12.773 1.992 0.415 0.719 0.917 0.750 CB 1.171 13 residues pruned to eliminate duplicates Z: 11 18.887 1.984 0.633 0.839 1.000 0.800 CB 1.377 11 residues pruned to eliminate duplicates Z: 11 15.065 1.991 0.508 0.822 1.000 1.000 CB 1.200 11 residues pruned to eliminate duplicates Z: 14 14.279 1.931 0.419 0.750 1.000 0.615 CB 1.157 34 residues pruned to eliminate duplicates Z: 11 17.675 2.009 0.541 0.822 1.000 0.700 CB 1.366 14 residues pruned to eliminate duplicates Z: 14 16.036 1.923 0.543 0.868 1.000 0.923 CB 1.096 11 residues pruned to eliminate duplicates Z: 15 15.972 1.903 0.629 0.730 1.000 0.571 CB 1.120 14 residues pruned to eliminate duplicates Z: 14 15.274 1.937 0.587 0.755 1.000 0.769 CB 1.098 14 residues pruned to eliminate duplicates Z: 14 16.640 1.925 0.582 0.788 1.000 0.846 CB 1.177 16 residues pruned to eliminate duplicates Z: 13 16.620 2.024 0.392 0.827 1.000 0.667 CB 1.283 13 residues pruned to eliminate duplicates Z: 14 15.092 1.991 0.500 0.787 0.923 0.692 CB 1.180 14 residues pruned to eliminate duplicates Z: 26 18.425 1.899 0.529 0.671 0.880 0.520 CB 1.232 26 residues pruned to eliminate duplicates Z: 16 13.305 1.878 0.554 0.586 0.800 0.333 N 1.355 16 residues pruned to eliminate duplicates Z: 12 14.039 1.899 0.700 0.666 0.909 0.364 CB 1.237 12 residues pruned to eliminate duplicates Z: 10 12.896 2.032 0.750 0.889 0.889 0.333 CB 0.979 10 residues pruned to eliminate duplicates Z: 12 13.454 1.994 0.385 0.808 1.000 0.545 CB 1.123 12 residues pruned to eliminate duplicates Z: 13 17.313 1.986 0.606 0.720 1.000 0.333 CB 1.284 13 residues pruned to eliminate duplicates Z: 14 15.452 1.917 0.740 0.789 0.923 0.692 CB 1.080 14 residues pruned to eliminate duplicates Z: 24 12.289 1.843 0.580 0.583 0.739 0.435 CB 1.099 24 residues pruned to eliminate duplicates Z: 15 13.472 1.971 0.564 0.668 0.857 0.286 CB 1.167 15 residues pruned to eliminate duplicates Z: 17 13.742 1.877 0.696 0.539 1.000 0.188 CB 1.039 17 residues pruned to eliminate duplicates Z: 21 14.776 1.963 0.497 0.531 0.850 0.600 CB 1.283 21 residues pruned to eliminate duplicates Z: 18 10.868 1.890 0.541 0.575 0.941 0.353 CB 0.894 18 residues pruned to eliminate duplicates Z: 25 19.527 1.939 0.659 0.606 0.958 0.458 CB 1.169 25 residues pruned to eliminate duplicates Z: 26 17.041 1.941 0.619 0.582 0.920 0.520 CB 1.089 26 residues pruned to eliminate duplicates Z: 26 21.900 1.981 0.585 0.689 0.920 0.600 CB 1.276 27 residues pruned to eliminate duplicates Z: 6 8.029 1.680 0.705 0.565 1.000 0.800 N 1.177 6 residues pruned to eliminate duplicates Z: 25 11.056 1.843 0.474 0.437 0.875 0.500 CB 1.013 25 residues pruned to eliminate duplicates Z: 15 10.691 1.861 0.308 0.654 0.929 0.571 CB 1.096 15 residues pruned to eliminate duplicates Z: 12 14.480 1.938 0.403 0.761 0.909 0.727 CB 1.401 12 residues pruned to eliminate duplicates Z: 17 9.989 1.782 0.348 0.473 0.875 0.438 CB 1.221 17 residues pruned to eliminate duplicates Z: 22 16.286 1.828 0.671 0.619 0.810 0.381 CB 1.284 22 residues pruned to eliminate duplicates Z: 26 20.270 1.953 0.712 0.678 0.880 0.560 CB 1.170 33 residues pruned to eliminate duplicates Z: 6 4.111 1.571 0.328 0.394 0.800 0.200 CB 1.232 Z: 8 3.138 1.292 0.608 0.325 0.714 0.571 N 0.969 4 residues pruned to eliminate duplicates Z: 7 5.344 1.498 0.518 0.455 0.833 0.500 N 1.205 7 residues pruned to eliminate duplicates Z: 13 8.487 1.774 0.408 0.359 0.917 0.417 CB 1.245 13 residues pruned to eliminate duplicates Z: 13 7.670 1.859 0.404 0.306 0.833 0.417 CB 1.263 23 residues pruned to eliminate duplicates Z: 10 7.456 1.885 0.385 0.434 0.889 0.333 CB 1.147 10 residues pruned to eliminate duplicates Z: 26 13.957 1.844 0.639 0.379 0.800 0.320 CB 1.313 24 residues pruned to eliminate duplicates Z: 7 6.143 1.692 0.811 0.384 0.833 0.167 CB 1.111 7 residues pruned to eliminate duplicates Z: 24 13.959 1.889 0.604 0.304 0.913 0.435 CB 1.308 24 residues pruned to eliminate duplicates Z: 24 14.637 1.979 0.432 0.376 0.870 0.391 CB 1.414 24 residues pruned to eliminate duplicates Z: 32 15.131 1.916 0.573 0.355 0.806 0.419 CB 1.307 32 residues pruned to eliminate duplicates Z: 29 12.045 1.860 0.470 0.322 0.821 0.357 CB 1.233 29 residues pruned to eliminate duplicates Z: 12 7.697 1.810 0.642 0.358 0.727 0.545 N 1.251 12 residues pruned to eliminate duplicates Z: 12 9.130 1.911 0.619 0.381 0.727 0.545 CB 1.389 12 residues pruned to eliminate duplicates Z: 13 17.890 1.971 0.700 0.510 1.000 0.500 CB 1.525 13 residues pruned to eliminate duplicates Z: 18 10.086 1.867 0.373 0.391 0.765 0.412 N 1.401 18 residues pruned to eliminate duplicates Z: 27 12.225 1.894 0.400 0.368 0.808 0.500 CB 1.290 27 residues pruned to eliminate duplicates Z: 27 11.454 1.960 0.517 0.393 0.692 0.385 CB 1.223 27 residues pruned to eliminate duplicates Z: 17 16.617 2.016 0.504 0.536 0.938 0.625 CB 1.410 17 residues pruned to eliminate duplicates Z: 17 16.115 2.042 0.429 0.717 0.938 0.688 CB 1.209 17 residues pruned to eliminate duplicates Z: 32 17.432 1.925 0.473 0.534 0.935 0.581 CB 1.142 32 residues pruned to eliminate duplicates Z: 12 11.063 1.955 0.273 0.690 1.000 0.818 CB 1.126 12 residues pruned to eliminate duplicates Z: 29 14.371 1.812 0.493 0.490 0.821 0.464 CB 1.235 33 residues pruned to eliminate duplicates Z: 14 12.054 1.894 0.468 0.791 0.923 0.615 CB 1.009 14 residues pruned to eliminate duplicates Z: 32 14.063 1.780 0.404 0.477 0.935 0.516 CB 1.105 32 residues pruned to eliminate duplicates Z: 33 17.093 1.943 0.440 0.538 0.906 0.656 CB 1.148 33 residues pruned to eliminate duplicates Z: 19 13.434 1.992 0.533 0.602 0.833 0.556 CB 1.129 19 residues pruned to eliminate duplicates Z: 39 12.985 1.852 0.255 0.406 0.842 0.395 CB 1.188 39 residues pruned to eliminate duplicates Z: 17 6.402 1.714 0.159 0.432 0.812 0.375 CB 1.064 17 residues pruned to eliminate duplicates Z: 19 5.677 1.597 0.248 0.230 0.778 0.222 CB 1.182 8 residues pruned to eliminate duplicates Z: 6 3.973 1.449 0.760 0.246 0.800 0.000 CA 1.167 6 residues pruned to eliminate duplicates Z: 10 3.977 1.448 0.563 0.346 0.667 0.222 N 1.038 10 residues pruned to eliminate duplicates Z: 11 14.181 1.981 0.185 0.701 1.000 0.700 CB 1.591 17 residues pruned to eliminate duplicates Z: 10 13.409 1.989 0.162 0.771 0.889 0.667 CB 1.711 10 residues pruned to eliminate duplicates Z: 12 13.615 1.887 0.243 0.663 1.000 0.636 CB 1.506 11 residues pruned to eliminate duplicates Z: 11 12.682 1.840 0.189 0.790 0.900 0.800 O 1.579 11 residues pruned to eliminate duplicates Z: 14 13.126 1.782 0.465 0.563 0.923 0.692 CB 1.421 13 residues pruned to eliminate duplicates Z: 9 14.812 1.968 0.303 0.768 1.000 0.750 O 1.611 9 residues pruned to eliminate duplicates Z: 8 11.975 2.130 0.252 0.532 1.000 0.571 N 1.645 8 residues pruned to eliminate duplicates Z: 11 10.953 1.900 0.213 0.573 0.900 0.800 CB 1.556 11 residues pruned to eliminate duplicates Z: 7 13.630 2.252 0.344 0.657 1.000 0.833 N 1.588 7 residues pruned to eliminate duplicates Z: 14 7.614 1.693 0.242 0.517 0.846 0.538 N 1.167 14 residues pruned to eliminate duplicates Z: 9 9.233 1.878 0.968 0.560 0.750 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 12 16.911 1.975 0.600 0.877 1.000 0.818 CB 1.172 12 residues pruned to eliminate duplicates Z: 16 22.807 2.003 0.523 0.891 1.000 0.800 CB 1.388 18 residues pruned to eliminate duplicates Z: 12 18.075 1.895 0.701 0.842 1.000 0.818 CB 1.260 12 residues pruned to eliminate duplicates Z: 14 12.324 1.898 0.718 0.591 0.692 0.538 CB 1.388 14 residues pruned to eliminate duplicates Z: 10 11.462 1.978 0.176 0.794 0.889 0.889 N 1.428 10 residues pruned to eliminate duplicates Z: 14 8.204 1.892 0.431 0.565 0.769 0.308 CB 1.026 14 residues pruned to eliminate duplicates Z: 15 11.852 1.838 0.671 0.641 0.786 0.286 CB 1.150 15 residues pruned to eliminate duplicates Z: 11 12.227 2.055 0.689 0.615 0.800 0.500 N 1.249 11 residues pruned to eliminate duplicates Z: 9 3.644 1.831 0.159 0.500 0.625 0.500 N 0.971 9 residues pruned to eliminate duplicates Z: 13 11.821 1.955 0.644 0.518 0.750 0.500 N 1.390 13 residues pruned to eliminate duplicates Z: 9 6.501 1.901 0.480 0.539 0.625 0.375 N 1.258 9 residues pruned to eliminate duplicates Z: 12 12.658 1.958 0.618 0.594 0.818 0.364 N 1.345 12 residues pruned to eliminate duplicates Z: 8 13.273 1.941 0.519 0.792 0.857 0.571 CB 1.536 7 residues pruned to eliminate duplicates Z: 6 2.532 1.811 -0.032 0.337 0.600 0.200 CB 1.287 6 residues pruned to eliminate duplicates Z: 19 6.145 1.856 0.073 0.304 0.722 0.444 CB 1.252 19 residues pruned to eliminate duplicates Z: 14 5.587 1.948 -0.142 0.375 0.846 0.462 CB 1.251 14 residues pruned to eliminate duplicates Z: 15 8.171 2.030 0.071 0.394 0.786 0.429 CB 1.430 15 residues pruned to eliminate duplicates Z: 13 8.698 2.076 -0.060 0.353 0.917 0.583 CB 1.645 15 residues pruned to eliminate duplicates Z: 6 2.540 1.408 0.037 0.285 1.000 0.400 O 0.991 6 residues pruned to eliminate duplicates Z: 16 8.770 1.938 0.030 0.444 0.933 0.400 CB 1.287 16 residues pruned to eliminate duplicates Z: 15 9.947 2.018 0.005 0.416 0.929 0.357 CB 1.540 14 residues pruned to eliminate duplicates Z: 8 8.396 1.716 0.563 0.812 0.714 0.714 CB 1.262 8 residues pruned to eliminate duplicates Z: 18 9.515 1.678 0.599 0.390 0.765 0.353 CB 1.264 18 residues pruned to eliminate duplicates Z: 7 9.295 1.964 0.405 0.779 0.833 0.500 CB 1.291 7 residues pruned to eliminate duplicates Z: 10 7.997 1.962 0.115 0.704 0.778 0.444 CB 1.301 28 residues pruned to eliminate duplicates Z: 9 10.386 1.913 0.416 0.774 0.875 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 9 3.054 1.672 0.424 0.082 0.750 0.375 CB 1.039 9 residues pruned to eliminate duplicates Z: 11 4.559 1.723 0.400 0.211 0.700 0.500 N 1.201 11 residues pruned to eliminate duplicates Z: 10 4.645 1.729 0.096 0.351 0.778 0.222 N 1.234 10 residues pruned to eliminate duplicates Z: 10 3.443 1.655 0.102 0.334 0.667 0.333 CB 1.132 10 residues pruned to eliminate duplicates Z: 10 4.429 1.755 0.202 0.296 0.889 0.556 CB 0.989 Z: 6 2.479 1.697 0.404 0.410 0.600 0.400 CB 0.852 6 residues pruned to eliminate duplicates Z: 6 3.174 1.907 0.307 0.343 0.800 0.000 CB 0.844 6 residues pruned to eliminate duplicates Z: 7 5.428 1.914 0.473 0.358 0.833 0.333 CB 1.100 7 residues pruned to eliminate duplicates Z: 6 5.112 1.685 0.320 0.762 0.800 0.800 CA 1.019 6 residues pruned to eliminate duplicates Z: 9 5.977 1.700 0.477 0.450 0.750 0.500 N 1.181 9 residues pruned to eliminate duplicates Z: 14 11.823 1.716 0.779 0.622 0.846 0.462 N 1.132 14 residues pruned to eliminate duplicates Z: 13 16.919 1.704 0.516 0.790 1.000 0.833 N 1.466 14 residues pruned to eliminate duplicates Z: 13 13.086 1.744 0.409 0.751 0.917 0.667 CB 1.341 13 residues pruned to eliminate duplicates Z: 9 10.832 1.668 0.707 0.690 1.000 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 11 7.007 1.743 0.895 0.390 0.700 0.500 CB 1.077 12 residues pruned to eliminate duplicates Z: 8 8.867 1.765 0.450 0.864 0.857 0.857 CB 1.121 8 residues pruned to eliminate duplicates Z: 7 7.739 1.551 0.208 0.772 1.000 0.833 O 1.325 6 residues pruned to eliminate duplicates Z: 9 7.511 1.556 0.188 0.807 0.875 0.625 CB 1.256 9 residues pruned to eliminate duplicates Z: 7 9.946 1.795 0.462 0.734 1.000 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 15 12.420 1.755 0.625 0.499 0.857 0.286 CB 1.359 Z: 12 19.208 1.858 0.694 0.748 1.000 0.636 CB 1.474 25 residues pruned to eliminate duplicates Z: 14 14.793 1.859 0.289 0.740 1.000 0.615 CB 1.381 14 residues pruned to eliminate duplicates Z: 19 10.896 1.886 0.316 0.398 0.833 0.278 CB 1.382 19 residues pruned to eliminate duplicates Z: 18 12.341 1.920 0.393 0.439 0.882 0.412 CB 1.351 18 residues pruned to eliminate duplicates Z: 15 8.994 1.980 0.323 0.447 0.857 0.429 CB 1.130 15 residues pruned to eliminate duplicates Z: 15 11.777 1.942 0.370 0.417 0.929 0.429 CB 1.389 15 residues pruned to eliminate duplicates Z: 17 10.347 1.860 0.326 0.390 0.875 0.375 N 1.347 17 residues pruned to eliminate duplicates Z: 15 11.388 1.882 0.457 0.464 0.857 0.357 CB 1.344 15 residues pruned to eliminate duplicates Z: 15 18.891 2.086 0.505 0.683 1.000 0.500 CB 1.359 15 residues pruned to eliminate duplicates Z: 18 14.521 2.012 0.606 0.593 0.882 0.471 CB 1.130 18 residues pruned to eliminate duplicates Z: 15 18.745 2.096 0.546 0.652 1.000 0.571 CB 1.342 15 residues pruned to eliminate duplicates Z: 20 13.564 1.958 0.505 0.572 0.842 0.526 CB 1.169 19 residues pruned to eliminate duplicates Z: 15 16.511 2.051 0.609 0.716 0.929 0.643 CB 1.184 15 residues pruned to eliminate duplicates Z: 15 12.335 2.073 0.447 0.632 0.786 0.643 CB 1.235 15 residues pruned to eliminate duplicates Z: 11 17.993 2.147 0.622 0.814 0.900 0.600 CB 1.382 12 residues pruned to eliminate duplicates Z: 11 17.653 2.083 0.672 0.804 0.900 0.600 CB 1.365 11 residues pruned to eliminate duplicates Z: 10 15.447 2.192 0.499 0.702 0.889 0.444 CB 1.466 10 residues pruned to eliminate duplicates Z: 12 13.077 2.018 0.582 0.658 0.818 0.455 CB 1.303 12 residues pruned to eliminate duplicates Z: 11 17.538 2.072 0.471 0.773 1.000 0.500 CB 1.429 10 residues pruned to eliminate duplicates Z: 11 15.563 2.129 0.337 0.817 1.000 0.700 CB 1.312 11 residues pruned to eliminate duplicates Z: 12 10.537 1.986 0.364 0.702 0.909 0.545 CB 1.073 12 residues pruned to eliminate duplicates Z: 9 19.263 2.255 0.536 0.864 1.000 0.625 CB 1.441 10 residues pruned to eliminate duplicates Z: 17 18.153 1.931 0.496 0.738 0.938 0.375 CB 1.354 17 residues pruned to eliminate duplicates Z: 17 15.302 1.978 0.220 0.708 1.000 0.625 CB 1.313 17 residues pruned to eliminate duplicates Z: 24 16.293 1.941 0.323 0.658 0.913 0.391 CB 1.252 24 residues pruned to eliminate duplicates Z: 26 15.641 1.841 0.499 0.535 0.840 0.520 CB 1.304 26 residues pruned to eliminate duplicates Z: 23 16.945 1.865 0.541 0.544 0.864 0.409 CB 1.394 18 residues pruned to eliminate duplicates Z: 16 17.042 2.025 0.460 0.728 0.867 0.533 CB 1.399 16 residues pruned to eliminate duplicates Z: 21 14.730 1.934 0.245 0.604 0.900 0.600 CB 1.377 21 residues pruned to eliminate duplicates Z: 18 18.630 1.927 0.649 0.727 0.882 0.647 CB 1.313 21 residues pruned to eliminate duplicates Z: 17 19.409 1.982 0.385 0.802 0.938 0.750 CB 1.448 17 residues pruned to eliminate duplicates Z: 17 18.209 1.991 0.518 0.666 0.938 0.438 CB 1.378 17 residues pruned to eliminate duplicates Z: 18 19.506 1.965 0.455 0.722 0.941 0.706 CB 1.439 18 residues pruned to eliminate duplicates Z: 17 20.702 1.962 0.451 0.769 1.000 0.625 CB 1.432 18 residues pruned to eliminate duplicates Z: 17 20.122 1.893 0.578 0.800 0.938 0.625 CB 1.382 17 residues pruned to eliminate duplicates Z: 17 18.754 1.874 0.510 0.772 0.938 0.625 CB 1.390 17 residues pruned to eliminate duplicates Z: 25 19.883 2.013 0.410 0.493 0.917 0.458 CB 1.571 29 residues pruned to eliminate duplicates Z: 10 11.210 1.856 0.638 0.556 0.889 0.556 N 1.310 10 residues pruned to eliminate duplicates Z: 21 17.399 1.967 0.434 0.528 0.900 0.500 CB 1.491 21 residues pruned to eliminate duplicates Z: 20 12.276 2.048 0.296 0.418 0.737 0.421 CB 1.570 20 residues pruned to eliminate duplicates Z: 20 14.486 2.072 0.514 0.505 0.842 0.526 CB 1.251 20 residues pruned to eliminate duplicates Z: 24 16.159 2.034 0.348 0.476 0.913 0.391 CB 1.379 24 residues pruned to eliminate duplicates Z: 20 15.828 2.105 0.263 0.503 0.842 0.579 CB 1.617 20 residues pruned to eliminate duplicates Z: 20 15.109 2.094 0.293 0.456 0.895 0.526 CB 1.497 20 residues pruned to eliminate duplicates Z: 23 16.531 2.089 0.327 0.501 0.864 0.591 CB 1.471 23 residues pruned to eliminate duplicates Z: 25 14.862 2.024 0.520 0.375 0.792 0.500 CB 1.424 25 residues pruned to eliminate duplicates Z: 23 12.893 2.074 0.264 0.448 0.773 0.545 CB 1.430 23 residues pruned to eliminate duplicates Z: 21 16.027 2.025 0.302 0.533 0.900 0.550 CB 1.462 21 residues pruned to eliminate duplicates Z: 25 15.993 2.010 0.323 0.449 0.917 0.500 CB 1.411 25 residues pruned to eliminate duplicates Z: 22 10.315 1.999 0.152 0.454 0.810 0.524 CB 1.266 22 residues pruned to eliminate duplicates Z: 18 6.620 1.931 0.106 0.433 0.706 0.412 CB 1.142 18 residues pruned to eliminate duplicates Z: 12 12.858 2.017 0.413 0.583 0.909 0.545 CB 1.381 12 residues pruned to eliminate duplicates Z: 6 2.047 1.537 0.414 0.307 0.400 0.000 O 1.305 Z: 13 11.819 2.048 0.165 0.793 1.000 0.667 CB 1.106 12 residues pruned to eliminate duplicates Z: 12 14.563 2.051 0.208 0.845 1.000 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 24 11.545 1.876 0.522 0.470 0.696 0.348 CB 1.249 21 residues pruned to eliminate duplicates Z: 13 14.699 1.983 0.395 0.876 0.917 0.833 CB 1.216 13 residues pruned to eliminate duplicates Z: 26 11.303 1.893 0.455 0.481 0.760 0.480 CB 1.102 26 residues pruned to eliminate duplicates Z: 25 11.825 1.898 0.363 0.501 0.792 0.375 CB 1.177 19 residues pruned to eliminate duplicates Z: 16 11.316 1.845 0.225 0.738 0.933 0.800 CB 1.118 16 residues pruned to eliminate duplicates Z: 18 10.761 1.917 0.340 0.488 0.824 0.471 CB 1.249 18 residues pruned to eliminate duplicates Z: 24 13.220 1.846 0.454 0.501 0.826 0.391 CB 1.242 24 residues pruned to eliminate duplicates Z: 11 8.221 1.918 0.175 0.773 0.800 0.500 CB 1.133 11 residues pruned to eliminate duplicates Z: 17 10.023 1.947 0.270 0.548 0.875 0.500 CB 1.105 18 residues pruned to eliminate duplicates Z: 12 7.809 1.886 0.229 0.640 0.909 0.455 CB 0.981 12 residues pruned to eliminate duplicates Z: 18 12.779 1.949 0.225 0.542 0.941 0.588 CB 1.323 18 residues pruned to eliminate duplicates Z: 14 12.574 1.958 0.175 0.642 1.000 0.769 CB 1.328 14 residues pruned to eliminate duplicates Z: 15 9.589 1.810 0.321 0.540 0.857 0.500 N 1.203 15 residues pruned to eliminate duplicates Z: 25 13.859 2.011 0.266 0.559 0.833 0.500 CB 1.259 25 residues pruned to eliminate duplicates Z: 26 15.268 1.981 0.356 0.601 0.840 0.480 CB 1.230 24 residues pruned to eliminate duplicates Z: 7 5.071 1.925 0.034 0.811 1.000 1.000 CB 0.793 7 residues pruned to eliminate duplicates Z: 9 2.462 1.763 -0.001 0.114 0.875 0.125 CB 0.920 494 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 8 E: 6 F: 12 G: 9 H: 7 I: 16 J: 14 K: 6 L: 20 M: 16 N: 18 O: 12 P: 10 Q: 9 R: 31 S: 15 T: 13 U: 29 V: 36 W: 10 X: 13 Y: 17 Z: 7 Z: 18 Z: 9 Z: 13 Z: 20 Z: 11 Z: 17 Z: 25 Z: 26 CC for partial structure against native data = 18.40 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 9 used as input for final density modification = 0.300, Contrast = 0.491, Connect. = 0.679 for dens.mod. cycle 1 = 0.305, Contrast = 0.559, Connect. = 0.699 for dens.mod. cycle 2 = 0.306, Contrast = 0.628, Connect. = 0.737 for dens.mod. cycle 3 = 0.306, Contrast = 0.627, Connect. = 0.741 for dens.mod. cycle 4 = 0.306, Contrast = 0.631, Connect. = 0.745 for dens.mod. cycle 5 = 0.306, Contrast = 0.631, Connect. = 0.747 for dens.mod. cycle 6 = 0.306, Contrast = 0.632, Connect. = 0.750 for dens.mod. cycle 7 = 0.306, Contrast = 0.632, Connect. = 0.751 for dens.mod. cycle 8 = 0.306, Contrast = 0.632, Connect. = 0.753 for dens.mod. cycle 9 = 0.306, Contrast = 0.631, Connect. = 0.754 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.76 - 4.58 - 4.01 - 3.64 - 3.39 - 3.19 - 3.03 - 2.90 - 2.79 - 2.69 0.719 0.724 0.710 0.675 0.676 0.651 0.606 0.554 0.485 0.453 0.886 0.874 0.856 0.827 0.837 0.818 0.778 0.722 0.648 0.613 N 4891 4875 4876 5010 4744 4974 4967 4891 4893 4626 Estimated mean FOM = 0.626 Pseudo-free CC = 63.84 % Best trace (cycle 9 with CC 20.95%) was saved as ./2awa-2.7-parrot-mrncs/2awa-2.7-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 33.7 - FFTs and peak-searches 119.8 - Sphere of influence 3.5 - Rest of density modification 0.0 - Alpha-helix search 6535.1 - Tripeptide search 24679.6 - Chain tracing 0.0 - NCS analysis 266.2 - B-value refinement for trace 1.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 05:40:33 Total time: 31639.50 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 533.89 Used memory is bytes: 62804088