null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:51:28 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-hancs/2awa-2.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2awa-2.7-parrot-hancs/2awa-2.7-parrot-hancs.ins Phases from ./2awa-2.7-parrot-hancs/2awa-2.7-parrot-hancs.phi Native data from ./2awa-2.7-parrot-hancs/2awa-2.7-parrot-hancs.hkl Listing output to ./2awa-2.7-parrot-hancs/2awa-2.7-parrot-hancs.lst Phases output to ./2awa-2.7-parrot-hancs/2awa-2.7-parrot-hancs.phs Poly-Ala trace output to ./2awa-2.7-parrot-hancs/2awa-2.7-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 48747 Reflections read from file ./2awa-2.7-parrot-hancs/2awa-2.7-parrot-hancs.phi 48747 Reflections read from file ./2awa-2.7-parrot-hancs/2awa-2.7-parrot-hancs.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 = 0.289, Contrast = 0.251, Connect. = 0.645 for dens.mod. cycle 1 = 0.292, Contrast = 0.326, Connect. = 0.651 for dens.mod. cycle 2 = 0.295, Contrast = 0.397, Connect. = 0.690 for dens.mod. cycle 3 = 0.298, Contrast = 0.435, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.460, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.479, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.497, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.510, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.519, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.527, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4107 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 9.237 1.644 0.897 0.759 0.833 0.667 CB 1.153 B: 6 4.177 1.609 0.452 0.469 0.600 0.600 N 1.375 C: 10 8.682 1.669 0.757 0.583 0.889 0.778 CB 1.025 D: 14 8.017 1.439 0.661 0.553 0.923 0.462 CB 0.957 E: 6 5.516 1.547 0.333 0.812 0.800 0.400 CB 1.139 F: 8 2.747 1.502 -0.108 0.426 0.857 0.429 CB 0.977 G: 7 5.614 1.559 0.252 0.624 1.000 0.667 N 1.045 6 residues pruned to eliminate duplicates H: 8 5.450 1.655 0.489 0.477 0.714 0.429 CB 1.198 I: 7 3.810 1.461 0.504 0.420 0.833 0.500 CB 0.923 7 residues pruned to eliminate duplicates J: 10 10.379 1.838 0.459 0.655 0.889 0.667 CB 1.256 10 residues pruned to eliminate duplicates K: 6 5.836 1.473 0.284 0.826 1.000 0.600 CB 1.040 L: 6 14.391 1.712 1.107 0.842 1.000 0.600 O 1.330 M: 7 4.983 1.588 0.382 0.357 0.833 0.500 CA 1.298 N: 6 3.945 1.425 -0.051 0.643 1.000 0.600 N 1.142 O: 6 2.710 1.474 0.476 0.550 0.800 0.600 CB 0.663 P: 10 4.110 1.284 0.734 0.259 0.778 0.444 N 1.043 Q: 8 4.523 1.620 0.134 0.475 0.714 0.571 O 1.336 R: 7 3.720 1.535 0.552 0.314 0.833 0.667 CB 0.940 S: 11 4.074 1.399 0.519 0.278 0.800 0.300 N 0.974 T: 6 6.822 1.585 0.483 0.466 1.000 0.800 CB 1.344 U: 12 7.982 1.522 0.341 0.466 0.909 0.545 N 1.343 V: 7 4.968 1.565 0.979 0.585 0.667 0.500 CB 0.905 W: 9 6.775 1.588 0.145 0.682 0.875 0.875 CB 1.273 8 residues pruned to eliminate duplicates X: 6 2.068 1.277 0.358 0.313 0.800 0.600 CB 0.820 6 1.620 1.494 0.392 0.278 0.400 0.400 CB 1.119 ? Y: 13 6.853 1.760 0.276 0.520 0.917 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 6 3.856 1.695 -0.127 0.582 1.000 0.600 CB 1.077 Z: 9 5.488 1.751 0.343 0.540 0.750 0.625 CB 1.058 9 residues pruned to eliminate duplicates Z: 16 5.917 1.500 0.675 0.229 0.667 0.467 N 1.252 Z: 7 4.576 1.685 0.448 0.362 0.667 0.667 N 1.333 Z: 9 4.447 1.565 0.581 0.389 0.750 0.500 N 0.953 7 1.981 1.274 0.134 0.248 1.000 0.500 CB 0.748 ? Z: 8 2.815 1.453 0.664 0.216 0.571 0.429 N 1.076 6 1.795 1.181 0.564 0.311 0.600 0.600 CB 0.893 ? Z: 13 5.518 1.573 0.452 0.354 0.750 0.333 CB 1.089 Z: 12 4.156 1.559 0.152 0.462 0.818 0.455 CB 0.887 Z: 7 2.637 1.502 0.606 0.270 0.667 0.500 CB 0.870 Z: 10 6.517 1.635 0.625 0.629 0.667 0.444 CB 1.086 11 residues pruned to eliminate duplicates Z: 6 3.232 1.591 0.227 0.452 0.800 0.400 N 0.972 Z: 7 3.244 1.459 0.715 0.247 0.667 0.333 CB 1.063 Z: 6 5.386 1.608 0.877 0.296 0.800 0.600 CB 1.253 Z: 6 4.494 1.434 0.729 0.510 0.800 0.600 CB 1.003 Z: 6 5.928 1.582 0.753 0.683 0.800 0.800 CB 1.010 Z: 7 3.847 1.405 0.544 0.363 0.833 0.500 CB 1.007 Z: 7 4.297 1.590 0.255 0.832 1.000 1.000 CB 0.660 5 residues pruned to eliminate duplicates Z: 16 9.256 1.515 0.568 0.595 0.933 0.467 CB 0.984 Z: 9 2.498 1.327 0.628 0.305 0.625 0.500 N 0.813 Z: 6 3.867 1.460 0.371 0.715 0.600 0.400 N 1.184 Z: 6 2.291 1.295 0.740 0.297 0.600 0.600 CB 0.951 Z: 6 2.276 1.333 0.504 0.327 0.600 0.200 O 1.023 Z: 6 2.673 1.485 0.813 0.283 0.600 0.600 N 0.945 Z: 7 3.928 1.246 0.878 0.559 0.833 0.500 CB 0.777 Z: 7 2.968 1.254 0.545 0.426 0.833 0.333 CB 0.810 Z: 12 3.297 1.474 0.456 0.166 0.727 0.364 CB 0.956 Z: 8 4.559 1.475 0.835 0.343 0.714 0.571 N 1.057 Z: 14 3.403 1.359 0.460 0.216 0.615 0.462 CB 1.079 6 1.211 1.465 0.470 0.291 0.600 0.400 CB 0.530 ? Z: 8 2.035 1.341 0.058 0.234 0.714 0.429 O 1.034 Z: 6 2.307 1.421 -0.032 0.299 0.800 0.400 CB 1.174 Z: 6 2.670 1.355 0.106 0.445 1.000 0.800 N 0.843 Z: 8 4.191 1.472 0.585 0.444 0.857 0.429 CB 0.839 Z: 8 3.131 1.584 0.734 0.144 0.571 0.000 N 1.170 Z: 6 2.588 1.349 -0.028 0.477 1.000 0.800 CB 0.904 Z: 7 4.590 1.546 0.138 0.438 0.833 0.167 C 1.362 Z: 8 2.695 1.561 0.103 0.604 0.714 0.429 CB 0.750 Z: 7 2.895 1.450 0.402 0.290 0.833 0.333 CB 0.883 Z: 7 3.496 1.447 0.575 0.428 0.833 0.500 CB 0.810 Z: 8 4.985 1.397 0.650 0.377 0.857 0.286 CB 1.087 Z: 8 3.671 1.538 0.541 0.286 0.571 0.429 C 1.304 Z: 8 8.753 1.667 0.487 0.548 1.000 0.714 N 1.274 8 residues pruned to eliminate duplicates Z: 8 2.245 1.323 0.620 0.182 0.571 0.429 N 1.017 Z: 12 3.736 1.402 0.188 0.489 0.909 0.727 CB 0.752 Z: 6 6.492 1.653 0.454 0.829 1.000 0.600 CB 0.909 7 residues pruned to eliminate duplicates Z: 10 3.167 1.406 0.229 0.234 0.889 0.333 CB 0.937 Z: 10 3.314 1.384 0.292 0.394 0.667 0.556 N 1.035 Z: 21 6.530 1.477 0.416 0.402 0.700 0.250 CB 1.106 6 1.760 1.382 0.349 0.223 0.600 0.400 CB 0.973 ? Z: 6 4.292 1.392 0.717 0.469 0.800 0.400 N 1.036 Z: 10 2.374 1.439 0.471 0.348 0.667 0.333 N 0.661 Z: 8 4.295 1.416 0.381 0.347 0.714 0.571 O 1.373 Z: 6 4.283 1.589 0.473 0.593 0.800 0.800 N 0.936 Z: 10 3.775 1.447 0.222 0.444 0.889 0.556 CB 0.848 10 residues pruned to eliminate duplicates Z: 7 5.454 1.462 0.404 0.768 0.833 0.667 CB 1.027 Z: 6 2.425 1.391 0.148 0.391 0.800 0.800 N 0.953 Z: 6 4.093 1.513 0.328 0.490 0.800 0.800 O 1.150 Z: 6 4.297 1.636 0.553 0.294 0.800 0.600 CB 1.191 Z: 7 5.124 1.583 0.686 0.517 0.667 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 8 2.389 1.273 0.296 0.339 0.857 0.571 CB 0.761 Z: 11 5.256 1.436 0.750 0.344 0.600 0.500 CA 1.307 Z: 8 2.311 1.316 0.503 0.204 0.714 0.429 N 0.878 6 1.266 1.278 -0.025 0.329 0.600 0.400 CB 0.914 ? Z: 9 4.638 1.295 0.459 0.444 0.875 0.375 CB 1.050 Z: 13 8.888 1.633 0.526 0.450 0.833 0.500 N 1.301 13 residues pruned to eliminate duplicates Z: 6 2.945 1.297 0.600 0.519 0.800 0.800 N 0.779 Z: 13 7.421 1.540 0.814 0.473 0.750 0.500 CB 1.051 6 residues pruned to eliminate duplicates Z: 10 7.274 1.351 0.360 0.803 0.889 0.667 O 1.139 Z: 8 3.158 1.659 0.352 0.429 0.857 0.571 CB 0.669 4 residues pruned to eliminate duplicates Z: 6 4.694 1.353 0.736 0.678 0.800 0.400 CB 0.949 Z: 9 3.871 1.468 0.447 0.357 0.875 0.250 CB 0.859 5 residues pruned to eliminate duplicates Z: 8 2.809 1.376 0.228 0.346 0.714 0.571 CB 1.040 Z: 6 2.128 1.497 0.108 0.330 0.600 0.600 CB 1.152 6 1.919 1.221 0.219 0.544 0.800 0.400 CA 0.690 ? Z: 6 4.422 1.135 0.701 0.486 1.000 0.600 C 1.039 Z: 17 6.444 1.394 0.454 0.341 0.875 0.438 N 1.080 16 residues pruned to eliminate duplicates Z: 7 3.042 1.345 0.150 0.396 0.833 0.667 CB 1.075 Z: 9 4.040 1.397 0.826 0.383 0.625 0.500 C 1.014 Z: 8 5.842 1.606 0.135 0.562 1.000 0.714 CB 1.141 Z: 9 4.004 1.173 0.689 0.550 0.875 0.375 CB 0.778 Z: 6 3.657 1.492 0.654 0.460 0.800 0.400 CB 0.863 Z: 7 4.825 1.328 0.654 0.486 1.000 0.500 N 0.909 Z: 6 3.583 1.349 0.340 0.439 1.000 0.600 CB 0.944 7 1.239 1.262 0.512 0.252 0.500 0.500 N 0.705 ? Z: 7 5.464 1.463 0.954 0.480 0.667 0.500 O 1.194 Z: 10 4.301 1.435 0.309 0.292 0.778 0.333 N 1.238 Z: 9 8.151 1.423 0.615 0.847 1.000 0.750 O 0.931 6 residues pruned to eliminate duplicates Z: 8 8.175 1.347 0.753 0.719 1.000 0.714 N 1.073 Z: 8 4.627 1.149 0.701 0.818 0.857 0.571 O 0.792 Z: 7 3.382 1.278 0.522 0.588 0.833 0.333 CB 0.783 Z: 6 3.975 1.200 0.408 0.619 1.000 0.200 CA 0.940 Z: 10 4.711 1.407 0.355 0.313 0.889 0.444 N 1.141 Z: 12 3.310 1.342 0.652 0.251 0.636 0.364 CB 0.943 Z: 7 6.070 1.325 0.503 0.774 1.000 0.667 CB 0.977 5 residues pruned to eliminate duplicates Z: 9 2.098 1.215 0.450 0.298 0.750 0.250 CB 0.703 Z: 7 3.631 1.545 0.472 0.560 0.833 0.500 CB 0.738 Z: 7 2.391 1.326 0.232 0.582 0.833 0.500 CB 0.663 Z: 6 3.281 1.456 0.166 0.428 0.800 0.400 N 1.164 Z: 8 3.579 1.444 0.539 0.327 0.714 0.286 CB 1.031 Z: 6 2.820 1.450 0.251 0.461 0.800 0.600 CB 0.904 Z: 8 2.484 1.424 0.461 0.466 0.714 0.429 CB 0.654 Z: 6 2.100 1.555 -0.005 0.310 0.600 0.400 CB 1.250 Z: 10 3.199 1.565 0.325 0.221 0.667 0.444 CB 1.069 Z: 6 3.002 1.361 0.173 0.393 0.800 0.600 N 1.178 7 1.560 1.249 -0.028 0.279 0.833 0.500 CB 0.807 ? Z: 8 9.088 1.500 0.959 0.475 1.000 0.714 O 1.199 Z: 7 3.980 1.374 0.286 0.331 1.000 0.667 CB 1.106 8 residues pruned to eliminate duplicates Z: 14 4.343 1.564 0.362 0.247 0.769 0.308 CB 0.984 9 residues pruned to eliminate duplicates Z: 9 4.227 1.575 0.192 0.433 0.750 0.500 N 1.137 Z: 6 5.240 1.542 0.314 0.623 1.000 0.800 CB 1.030 6 residues pruned to eliminate duplicates Z: 10 2.596 1.363 0.332 0.209 0.778 0.444 CB 0.864 Z: 6 2.687 1.232 0.430 0.597 0.800 0.600 CB 0.777 Z: 6 2.197 1.490 0.322 0.366 0.600 0.400 CB 0.960 Z: 11 6.426 1.533 0.415 0.602 0.700 0.600 CB 1.214 Z: 7 5.472 1.461 0.144 0.854 1.000 0.833 O 0.987 7 residues pruned to eliminate duplicates Z: 10 4.272 1.320 0.679 0.304 0.889 0.222 N 0.899 Z: 6 2.753 1.287 0.524 0.285 0.800 0.400 CA 0.999 Z: 10 4.241 1.342 0.362 0.432 0.889 0.667 CB 0.934 6 residues pruned to eliminate duplicates Z: 7 2.714 1.201 0.190 0.364 1.000 0.333 CB 0.897 6 1.732 1.209 0.857 0.421 0.600 0.600 N 0.625 ? Z: 6 2.640 1.464 0.057 0.300 0.800 0.600 N 1.192 6 1.285 1.096 0.193 0.439 1.000 0.400 N 0.468 ? 6 1.628 1.364 0.271 0.264 0.800 0.600 N 0.687 ? Z: 7 4.543 1.417 0.589 0.686 0.667 0.500 CB 1.042 Z: 6 4.230 1.512 0.187 0.539 0.800 0.800 O 1.268 6 residues pruned to eliminate duplicates Z: 8 2.647 1.359 0.370 0.224 0.857 0.571 N 0.866 Z: 6 4.283 1.290 0.824 0.699 0.800 0.600 CB 0.849 Z: 6 5.043 1.680 0.294 0.716 0.800 0.600 CB 1.065 6 residues pruned to eliminate duplicates 6 1.517 1.419 0.253 0.238 0.800 0.400 CB 0.646 ? Z: 6 3.026 1.409 0.530 0.299 0.800 0.600 CB 0.982 Z: 8 2.982 1.483 0.294 0.277 0.714 0.429 N 1.058 5 residues pruned to eliminate duplicates Z: 11 3.071 1.264 0.472 0.241 0.700 0.400 C 1.005 Z: 7 3.473 1.380 0.841 0.321 0.833 0.500 CB 0.816 Z: 6 3.401 1.470 0.467 0.446 0.600 0.600 CB 1.243 8 1.656 1.209 0.273 0.280 0.571 0.429 O 0.914 ? Z: 7 5.643 1.410 0.814 0.446 0.833 0.500 N 1.142 Z: 8 3.284 1.472 0.224 0.346 0.714 0.571 CB 1.140 Z: 6 3.927 1.625 0.237 0.401 0.800 0.200 O 1.212 7 1.468 1.463 0.181 0.261 0.500 0.500 CB 0.912 ? Z: 7 2.342 1.612 0.494 0.387 0.833 0.667 CB 0.537 6 0.987 1.321 0.613 0.298 0.600 0.400 CB 0.433 ? Z: 9 2.388 1.540 0.091 0.310 0.625 0.500 CB 0.993 Z: 8 2.480 1.377 0.043 0.360 0.714 0.429 N 1.062 Z: 6 2.437 1.270 1.114 0.346 0.600 0.400 N 0.800 7 1.097 1.299 -0.053 0.334 0.667 0.333 CB 0.655 ? 6 1.037 1.372 0.440 0.298 0.400 0.400 CB 0.735 ? Z: 8 3.147 1.398 0.392 0.257 0.857 0.429 O 0.942 Z: 8 2.505 1.433 0.320 0.282 0.857 0.857 CB 0.747 Z: 7 2.783 1.266 0.357 0.459 0.667 0.667 CB 1.035 Z: 11 3.333 1.414 0.331 0.294 0.700 0.400 CB 1.007 Z: 7 5.195 1.627 0.269 0.741 0.833 0.500 CB 0.993 7 residues pruned to eliminate duplicates 6 1.594 1.365 0.153 0.289 0.600 0.400 N 0.957 ? Z: 7 3.983 1.225 0.828 0.510 0.833 0.667 CA 0.862 Z: 7 3.880 1.547 0.339 0.619 0.833 0.333 N 0.820 Z: 6 3.235 1.053 0.751 0.606 1.000 0.600 O 0.709 Z: 6 3.841 1.295 0.594 0.587 1.000 0.400 CB 0.765 7 1.855 1.213 0.460 0.518 1.000 0.500 CB 0.420 ? Z: 7 3.801 1.277 0.367 0.564 1.000 0.500 N 0.836 Z: 7 3.038 1.436 -0.107 0.525 1.000 0.500 N 0.944 Z: 10 4.300 1.431 0.251 0.687 0.889 0.889 CB 0.759 Z: 7 2.867 1.306 0.396 0.504 0.833 0.500 N 0.767 Z: 13 4.290 1.452 0.132 0.396 0.750 0.583 CB 1.121 8 residues pruned to eliminate duplicates 6 1.567 1.295 0.615 0.385 0.600 0.400 O 0.631 ? Z: 8 6.868 1.678 0.576 0.272 1.000 0.571 CB 1.271 Z: 6 4.407 1.216 0.426 0.655 1.000 0.800 N 0.984 Z: 7 3.031 1.392 0.281 0.280 0.833 0.333 CB 1.068 8 residues pruned to eliminate duplicates Z: 7 4.488 1.440 0.434 0.507 0.833 0.333 CB 1.057 Z: 8 3.095 1.467 0.019 0.484 0.857 0.429 N 0.928 Z: 6 2.476 1.339 0.908 0.479 0.600 0.600 CB 0.738 Z: 6 2.501 1.355 0.435 0.300 0.800 0.800 CB 0.899 6 residues pruned to eliminate duplicates Z: 6 2.154 1.456 0.797 0.215 0.600 0.400 CB 0.859 Z: 8 3.558 1.367 0.367 0.526 0.857 0.429 CB 0.818 Z: 10 5.732 1.529 0.240 0.727 0.889 0.667 CB 0.924 7 residues pruned to eliminate duplicates 7 1.675 1.374 0.339 0.356 0.667 0.333 CB 0.651 ? Z: 7 3.745 1.173 0.841 0.600 0.833 0.500 CB 0.772 Z: 8 3.160 1.223 0.973 0.227 0.714 0.286 CB 0.953 Z: 6 2.576 1.280 0.794 0.364 0.600 0.400 CB 0.967 Z: 16 6.858 1.507 0.276 0.405 0.867 0.600 N 1.174 11 residues pruned to eliminate duplicates 409 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 9 F: 14 G: 16 H: 7 I: 7 J: 7 K: 16 L: 9 M: 13 N: 10 O: 6 P: 6 Q: 14 R: 8 S: 9 T: 8 U: 6 V: 10 W: 6 X: 6 Y: 8 Z: 7 Z: 14 Z: 11 Z: 10 Z: 7 Z: 11 Z: 7 Z: 6 Z: 10 Z: 26 Z: 8 Z: 7 Z: 10 Z: 20 Z: 16 Z: 18 CC for partial structure against native data = 11.51 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.404, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.585, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4258 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 1028 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.644 1.812 0.934 0.605 0.889 0.889 CB 0.934 B: 6 7.759 1.952 0.552 0.475 0.800 0.600 CB 1.468 C: 6 4.669 1.701 0.768 0.580 0.800 0.600 N 0.804 D: 8 10.259 1.807 1.089 0.369 0.857 0.429 CB 1.379 E: 9 4.309 1.829 0.135 0.354 0.625 0.375 CB 1.375 9 residues pruned to eliminate duplicates F: 17 10.717 1.939 0.350 0.407 0.750 0.312 N 1.504 G: 10 6.464 1.915 0.558 0.303 0.667 0.333 CB 1.349 H: 14 3.769 1.465 0.343 0.190 0.692 0.308 O 1.112 6 residues pruned to eliminate duplicates I: 9 4.422 1.712 0.252 0.360 0.625 0.375 O 1.357 8 residues pruned to eliminate duplicates J: 7 5.669 1.862 0.365 0.403 0.667 0.667 CB 1.512 7 residues pruned to eliminate duplicates K: 10 7.502 1.906 0.067 0.591 0.889 0.889 CB 1.268 L: 7 6.221 1.484 0.298 0.752 1.000 0.833 CB 1.052 M: 13 10.183 2.062 0.382 0.498 0.750 0.500 CB 1.379 N: 7 11.027 1.909 0.767 0.671 0.833 0.833 N 1.368 8 residues pruned to eliminate duplicates O: 8 12.832 1.760 0.861 0.834 0.857 0.857 CB 1.295 P: 10 9.242 1.861 0.323 0.700 0.889 0.889 CB 1.173 12 residues pruned to eliminate duplicates Q: 17 18.134 1.992 0.720 0.631 0.875 0.688 CB 1.337 10 residues pruned to eliminate duplicates R: 17 10.940 1.883 0.341 0.598 0.812 0.562 CB 1.214 10 residues pruned to eliminate duplicates S: 15 13.090 2.016 0.610 0.503 0.857 0.643 CB 1.253 16 residues pruned to eliminate duplicates T: 11 10.351 1.928 0.292 0.627 0.900 0.600 CB 1.295 10 residues pruned to eliminate duplicates U: 10 17.365 1.847 0.995 0.811 0.889 0.444 CB 1.347 V: 16 7.607 1.586 0.677 0.411 0.733 0.467 O 1.106 W: 8 5.587 1.759 0.069 0.775 1.000 0.857 CB 0.881 X: 10 13.111 1.577 0.844 0.814 0.889 0.667 O 1.287 Y: 9 11.136 1.815 0.540 0.796 1.000 0.875 CB 1.087 9 residues pruned to eliminate duplicates Z: 17 8.169 1.850 0.537 0.319 0.750 0.250 CB 1.169 15 residues pruned to eliminate duplicates Z: 7 11.171 1.913 0.438 0.831 1.000 1.000 O 1.246 Z: 8 4.794 1.585 0.211 0.453 0.857 0.571 CB 1.156 Z: 16 3.659 1.597 0.087 0.244 0.800 0.467 CB 0.915 Z: 11 5.448 1.957 -0.227 0.560 0.800 0.700 CB 1.343 11 residues pruned to eliminate duplicates Z: 11 6.380 1.880 0.249 0.458 0.800 0.500 CB 1.120 11 residues pruned to eliminate duplicates Z: 14 6.823 1.677 0.431 0.305 0.846 0.308 CB 1.158 Z: 9 5.968 1.833 0.158 0.505 0.875 0.625 CB 1.130 Z: 17 15.583 1.943 0.707 0.525 0.875 0.625 CB 1.310 19 residues pruned to eliminate duplicates Z: 16 14.369 1.975 0.583 0.477 0.933 0.600 CB 1.302 17 residues pruned to eliminate duplicates Z: 15 6.760 1.739 0.291 0.434 0.786 0.214 CB 1.096 10 residues pruned to eliminate duplicates Z: 16 9.123 1.925 0.341 0.435 0.867 0.400 CB 1.126 16 residues pruned to eliminate duplicates Z: 7 7.126 1.663 0.394 0.508 1.000 0.500 CB 1.246 Z: 6 15.113 2.021 0.572 0.800 1.000 1.000 CB 1.637 7 residues pruned to eliminate duplicates Z: 6 5.472 1.693 0.505 0.482 0.800 0.800 CB 1.222 Z: 9 5.284 1.483 0.755 0.318 0.750 0.500 CB 1.170 Z: 6 8.165 1.974 0.069 0.772 1.000 1.000 CB 1.360 Z: 7 4.939 1.750 0.404 0.450 0.833 0.333 CB 1.036 Z: 6 6.100 1.694 0.505 0.466 1.000 0.800 N 1.107 6 residues pruned to eliminate duplicates Z: 9 7.121 1.679 0.858 0.347 0.750 0.500 CB 1.270 Z: 11 6.263 1.693 0.380 0.499 0.800 0.600 N 1.061 Z: 18 6.816 1.702 0.418 0.273 0.824 0.471 CB 1.075 Z: 11 18.285 1.947 0.817 0.726 1.000 0.800 CB 1.333 10 residues pruned to eliminate duplicates Z: 7 13.922 1.826 0.671 0.810 1.000 0.667 CB 1.422 7 residues pruned to eliminate duplicates Z: 7 4.350 1.637 0.364 0.482 0.667 0.333 O 1.215 Z: 12 9.122 2.087 0.278 0.485 0.909 0.636 CB 1.152 12 residues pruned to eliminate duplicates Z: 7 7.208 1.825 0.697 0.754 0.833 0.833 CB 0.909 Z: 19 6.366 1.675 0.349 0.297 0.833 0.722 CB 0.999 Z: 16 7.346 1.759 0.298 0.295 0.800 0.333 N 1.306 Z: 15 6.999 1.790 0.235 0.346 0.714 0.286 CB 1.400 Z: 11 15.018 1.861 0.802 0.845 0.800 0.500 CB 1.317 Z: 6 15.814 1.836 0.817 0.870 1.000 1.000 O 1.547 6 residues pruned to eliminate duplicates 6 1.735 1.622 -0.043 0.453 0.800 0.400 CB 0.656 ? Z: 6 10.058 1.757 0.513 0.656 1.000 0.600 CB 1.464 7 1.669 1.830 -0.042 0.235 0.833 0.333 CB 0.634 ? Z: 18 5.746 1.813 0.207 0.214 0.647 0.294 N 1.378 18 residues pruned to eliminate duplicates Z: 9 7.317 1.572 0.503 0.855 1.000 0.750 CB 0.808 Z: 7 5.713 1.609 0.892 0.779 0.833 0.667 CB 0.719 7 residues pruned to eliminate duplicates Z: 10 4.417 1.418 0.653 0.270 0.667 0.444 O 1.223 Z: 10 10.458 1.892 0.518 0.811 0.667 0.333 CB 1.389 Z: 7 6.585 1.798 0.230 0.899 1.000 1.000 CB 0.868 7 residues pruned to eliminate duplicates Z: 6 4.455 1.891 -0.154 0.486 0.800 0.800 N 1.579 Z: 10 7.576 1.827 0.183 0.560 0.778 0.667 CB 1.416 8 residues pruned to eliminate duplicates Z: 12 12.881 1.682 0.709 0.763 0.909 0.545 O 1.176 13 residues pruned to eliminate duplicates Z: 6 9.147 1.933 0.826 0.536 0.800 0.600 N 1.399 Z: 11 6.010 1.699 0.431 0.306 0.700 0.400 CB 1.386 Z: 11 14.387 1.713 0.866 0.756 0.900 0.600 CB 1.259 7 residues pruned to eliminate duplicates Z: 14 8.718 1.944 0.271 0.472 0.846 0.462 CB 1.189 14 residues pruned to eliminate duplicates Z: 7 3.995 1.427 0.343 0.298 1.000 0.333 C 1.067 Z: 7 7.185 1.949 0.153 0.798 0.833 0.667 CB 1.207 Z: 14 7.660 1.843 0.277 0.336 0.846 0.308 CB 1.276 16 residues pruned to eliminate duplicates Z: 10 5.623 1.871 0.331 0.417 0.778 0.222 CB 1.056 Z: 10 7.540 1.595 0.285 0.760 0.889 0.556 CB 1.095 7 residues pruned to eliminate duplicates Z: 6 2.385 1.668 0.447 0.298 0.400 0.400 CB 1.384 Z: 8 5.818 1.652 0.235 0.860 1.000 0.857 O 0.793 Z: 12 12.482 1.807 0.517 0.851 0.909 0.727 CB 1.118 11 residues pruned to eliminate duplicates Z: 7 7.151 1.843 0.586 0.348 0.833 0.667 CB 1.413 6 residues pruned to eliminate duplicates Z: 12 10.017 1.674 0.545 0.719 0.909 0.545 CB 1.054 11 residues pruned to eliminate duplicates Z: 6 7.940 1.741 0.141 0.843 1.000 1.000 O 1.332 6 residues pruned to eliminate duplicates Z: 13 5.381 1.738 0.130 0.358 0.750 0.667 CB 1.229 12 residues pruned to eliminate duplicates Z: 7 3.532 1.584 0.306 0.394 0.667 0.333 CB 1.170 Z: 8 2.823 1.685 0.254 0.600 1.000 0.429 CB 0.459 Z: 6 2.669 1.849 0.052 0.482 0.800 0.600 CB 0.782 6 residues pruned to eliminate duplicates Z: 13 7.685 1.725 0.260 0.440 0.833 0.500 N 1.303 Z: 10 13.764 1.933 0.734 0.837 0.889 0.778 CB 1.151 18 residues pruned to eliminate duplicates Z: 6 7.003 1.835 0.511 0.665 0.800 0.600 CB 1.212 Z: 19 8.878 1.708 0.945 0.455 0.667 0.500 CB 0.989 19 residues pruned to eliminate duplicates Z: 6 4.772 1.624 0.110 0.631 1.000 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 7 3.279 1.690 0.230 0.494 0.833 0.667 CB 0.778 Z: 8 6.116 1.588 0.425 0.471 0.714 0.286 N 1.474 Z: 8 8.390 1.751 0.592 0.744 0.714 0.429 O 1.281 8 residues pruned to eliminate duplicates Z: 7 2.389 1.877 -0.038 0.083 0.833 0.500 CB 1.111 Z: 7 3.432 1.547 0.759 0.391 0.667 0.500 CB 0.866 Z: 6 7.206 1.923 0.589 0.639 0.800 0.800 CB 1.157 6 residues pruned to eliminate duplicates Z: 6 5.379 1.435 0.955 0.295 1.000 0.800 CB 1.079 Z: 11 11.097 1.790 0.479 0.588 0.900 0.500 CB 1.354 Z: 6 6.042 1.673 0.548 0.486 1.000 1.000 CB 1.059 Z: 9 8.126 1.944 0.482 0.534 0.875 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 8 7.745 1.646 0.383 0.702 0.857 0.429 CB 1.248 7 residues pruned to eliminate duplicates Z: 6 3.178 1.431 -0.149 0.597 1.000 0.600 N 1.064 Z: 9 14.807 1.980 0.803 0.867 0.875 0.500 CB 1.226 10 residues pruned to eliminate duplicates Z: 16 11.633 1.938 0.468 0.613 0.933 0.667 CB 1.016 15 residues pruned to eliminate duplicates Z: 13 6.353 1.682 0.151 0.500 0.833 0.583 CB 1.136 12 residues pruned to eliminate duplicates Z: 7 5.746 1.900 0.126 0.436 0.833 0.667 CB 1.405 7 residues pruned to eliminate duplicates Z: 9 8.152 1.959 0.437 0.805 0.625 0.375 CB 1.256 9 residues pruned to eliminate duplicates Z: 13 4.942 1.655 0.442 0.313 0.667 0.417 CB 1.103 13 residues pruned to eliminate duplicates Z: 10 8.161 1.862 0.751 0.418 0.778 0.444 CB 1.168 10 residues pruned to eliminate duplicates Z: 6 4.375 1.788 0.123 0.884 1.000 1.000 CB 0.704 6 residues pruned to eliminate duplicates Z: 6 2.745 1.770 0.030 0.304 0.600 0.400 N 1.396 6 residues pruned to eliminate duplicates Z: 6 7.911 1.828 0.226 0.621 1.000 1.000 O 1.409 6 residues pruned to eliminate duplicates Z: 6 6.350 1.800 0.539 0.490 0.800 0.800 O 1.294 8 residues pruned to eliminate duplicates Z: 6 4.977 1.478 0.665 0.820 1.000 0.800 N 0.686 6 residues pruned to eliminate duplicates 9 1.837 1.292 0.287 0.260 0.625 0.500 CB 0.822 ? Z: 6 5.729 1.653 0.303 0.626 1.000 0.400 CB 1.057 6 1.359 1.465 0.176 0.100 0.600 0.400 O 0.980 ? Z: 9 2.670 1.522 0.107 0.340 0.750 0.375 N 0.889 Z: 9 5.287 1.756 0.230 0.281 0.875 0.375 CA 1.267 15 residues pruned to eliminate duplicates Z: 8 6.851 1.697 0.234 0.695 0.857 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 17 15.929 1.973 0.446 0.615 0.938 0.750 CB 1.336 17 residues pruned to eliminate duplicates Z: 9 4.222 1.805 0.225 0.441 0.750 0.375 CB 0.957 9 residues pruned to eliminate duplicates Z: 10 5.315 1.644 0.481 0.247 0.889 0.444 N 1.096 Z: 6 2.257 1.672 0.552 0.531 0.600 0.600 CB 0.629 Z: 6 3.347 1.611 0.066 0.360 0.800 0.800 O 1.268 Z: 9 2.908 1.317 0.408 0.417 0.625 0.625 CB 0.967 Z: 11 4.124 1.637 0.120 0.473 0.800 0.700 CB 0.914 Z: 6 8.270 1.661 0.979 0.804 0.800 0.600 CB 1.078 Z: 6 2.257 1.439 0.001 0.308 0.800 0.400 CB 1.085 Z: 8 2.662 1.465 0.336 0.284 0.571 0.571 CB 1.148 Z: 16 6.963 1.648 0.328 0.356 0.800 0.400 CB 1.199 Z: 7 6.188 1.727 0.337 0.566 1.000 0.833 CB 1.026 5 residues pruned to eliminate duplicates Z: 9 11.401 1.936 0.419 0.557 1.000 0.875 CB 1.387 9 residues pruned to eliminate duplicates Z: 6 4.745 1.537 0.413 0.435 0.800 0.600 O 1.307 Z: 12 3.806 1.604 0.289 0.198 0.727 0.364 CB 1.093 11 residues pruned to eliminate duplicates Z: 13 9.441 1.706 0.345 0.705 0.833 0.500 CB 1.182 12 residues pruned to eliminate duplicates Z: 18 5.700 1.617 0.607 0.289 0.647 0.294 CB 1.042 17 residues pruned to eliminate duplicates Z: 6 7.045 1.699 0.401 0.753 1.000 0.600 N 1.056 Z: 8 6.330 1.841 0.676 0.418 0.857 0.429 CB 0.985 8 residues pruned to eliminate duplicates Z: 11 4.948 1.484 0.580 0.695 0.900 0.700 CB 0.621 8 residues pruned to eliminate duplicates Z: 14 4.951 1.612 0.505 0.219 0.769 0.385 CB 1.023 16 residues pruned to eliminate duplicates Z: 9 7.356 1.640 0.455 0.761 1.000 0.500 CB 0.864 9 residues pruned to eliminate duplicates Z: 12 6.758 1.358 0.473 0.767 0.909 0.727 O 0.885 11 residues pruned to eliminate duplicates Z: 7 3.943 1.863 0.605 0.306 0.667 0.500 CB 1.002 Z: 15 10.480 1.670 0.347 0.642 0.929 0.714 CB 1.174 Z: 7 4.354 1.582 0.494 0.827 0.833 0.667 CB 0.680 7 residues pruned to eliminate duplicates Z: 6 6.475 1.630 0.741 0.679 0.800 0.800 CB 1.082 5 residues pruned to eliminate duplicates 8 1.872 1.306 -0.158 0.334 0.857 0.714 N 0.900 ? Z: 6 7.505 1.461 1.036 0.710 1.000 0.600 CB 0.932 Z: 10 6.534 1.590 0.826 0.337 0.778 0.222 CB 1.152 9 residues pruned to eliminate duplicates Z: 8 5.581 1.495 0.784 0.308 0.857 0.429 CB 1.143 Z: 8 9.577 1.906 0.327 0.851 1.000 0.857 CB 1.059 6 1.123 1.394 0.101 0.228 0.600 0.400 CB 0.750 ? Z: 11 5.269 1.852 0.406 0.310 0.700 0.400 CB 1.129 11 residues pruned to eliminate duplicates Z: 6 2.050 1.386 0.501 0.410 0.800 0.800 CB 0.605 Z: 13 6.215 1.484 0.288 0.357 0.917 0.500 CB 1.195 7 residues pruned to eliminate duplicates Z: 9 3.134 1.588 0.163 0.282 0.625 0.250 CB 1.227 5 residues pruned to eliminate duplicates Z: 10 11.288 1.820 0.475 0.882 1.000 0.889 CB 1.014 10 residues pruned to eliminate duplicates Z: 6 2.766 1.314 0.147 0.509 1.000 0.600 N 0.813 Z: 7 2.712 1.395 0.336 0.398 0.833 0.500 N 0.794 Z: 9 13.323 2.026 0.416 0.661 0.875 0.750 CB 1.616 9 residues pruned to eliminate duplicates Z: 6 2.560 1.441 0.402 0.297 0.600 0.400 O 1.186 Z: 8 3.131 1.322 0.303 0.363 0.714 0.571 N 1.115 Z: 6 4.011 1.630 0.666 0.373 0.800 0.400 O 0.947 Z: 11 9.582 1.671 0.405 0.719 0.800 0.400 CB 1.323 12 residues pruned to eliminate duplicates Z: 10 11.423 1.811 0.139 0.747 1.000 0.556 N 1.481 10 residues pruned to eliminate duplicates Z: 6 4.749 1.769 0.575 0.305 1.000 0.600 CB 0.947 6 1.733 1.317 0.279 0.232 0.600 0.600 N 1.048 ? Z: 6 3.883 1.482 0.278 0.620 0.800 0.800 CB 1.023 Z: 8 5.946 1.983 0.026 0.485 0.857 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 7 4.187 1.311 0.741 0.501 0.833 0.667 N 0.898 Z: 8 4.052 1.442 0.160 0.544 0.857 0.571 O 1.023 6 residues pruned to eliminate duplicates Z: 6 3.189 1.501 0.259 0.414 0.800 0.400 CB 1.031 Z: 7 2.525 1.564 0.393 0.381 0.667 0.500 N 0.806 Z: 7 2.222 1.559 0.465 0.248 0.667 0.500 CB 0.797 Z: 8 3.002 1.841 0.083 0.335 0.714 0.429 CB 0.954 Z: 6 5.084 1.789 0.207 0.569 0.800 0.600 CB 1.231 6 residues pruned to eliminate duplicates 7 1.573 1.551 0.349 0.250 0.500 0.333 N 0.819 ? Z: 6 5.717 1.582 0.193 0.575 1.000 0.800 N 1.260 Z: 8 2.423 1.360 0.585 0.185 0.714 0.571 CB 0.868 Z: 6 3.944 1.745 0.528 0.328 0.800 0.400 CB 0.999 7 residues pruned to eliminate duplicates Z: 8 2.104 1.552 0.282 0.407 0.714 0.143 CB 0.617 Z: 7 4.391 1.525 0.299 0.423 0.833 0.333 CB 1.176 Z: 11 2.487 1.436 0.581 0.243 0.500 0.200 O 0.933 Z: 6 7.373 1.758 0.638 0.508 0.800 0.600 O 1.420 5 residues pruned to eliminate duplicates Z: 9 2.614 1.636 0.284 0.207 0.750 0.375 CB 0.829 7 residues pruned to eliminate duplicates Z: 8 7.419 1.886 0.305 0.664 0.857 0.714 CB 1.142 8 residues pruned to eliminate duplicates Z: 9 3.325 1.516 0.322 0.428 0.750 0.375 CB 0.843 Z: 8 3.313 1.721 0.021 0.339 0.714 0.429 CB 1.190 8 residues pruned to eliminate duplicates Z: 7 9.043 1.802 0.718 0.836 1.000 0.833 CB 0.892 Z: 6 4.481 1.431 0.363 0.401 1.000 0.800 CB 1.139 7 1.799 1.249 0.580 0.150 0.667 0.500 CB 0.860 ? 6 1.638 0.877 0.642 0.752 1.000 0.600 N 0.406 ? Z: 6 3.703 1.263 0.847 0.521 0.800 0.600 CB 0.870 Z: 6 2.876 1.753 0.229 0.101 0.800 0.600 N 1.241 Z: 8 6.454 1.711 0.249 0.459 0.857 0.571 O 1.389 Z: 6 3.837 1.241 0.116 0.792 1.000 0.800 N 0.959 Z: 7 3.203 1.621 0.519 0.339 0.667 0.333 CB 0.949 Z: 11 10.319 1.873 0.196 0.631 1.000 0.600 CB 1.288 9 residues pruned to eliminate duplicates Z: 7 3.549 1.480 0.470 0.557 0.833 0.667 CB 0.756 Z: 8 2.638 1.427 0.170 0.341 0.714 0.429 N 0.995 Z: 6 5.333 1.400 0.840 0.605 0.800 0.800 CB 1.047 Z: 7 5.671 1.670 0.706 0.530 0.667 0.667 CB 1.184 Z: 7 2.178 1.285 0.150 0.249 0.833 0.500 CB 0.964 Z: 7 5.608 1.918 0.550 0.477 0.667 0.333 CB 1.182 6 0.984 1.235 -0.025 0.452 0.600 0.400 N 0.640 ? Z: 8 8.120 1.810 0.563 0.829 0.857 0.857 CB 0.952 8 residues pruned to eliminate duplicates Z: 9 2.424 1.559 0.118 0.206 0.625 0.250 CB 1.114 Z: 15 6.659 1.751 0.175 0.412 0.786 0.286 CB 1.207 Z: 6 2.306 1.270 0.326 0.410 0.800 0.400 CB 0.841 Z: 7 3.614 1.329 0.194 0.478 1.000 0.500 N 0.950 Z: 7 4.015 1.669 0.123 0.373 0.833 0.333 C 1.201 Z: 7 6.248 1.522 0.653 0.352 1.000 0.500 CB 1.189 6 residues pruned to eliminate duplicates Z: 6 6.754 1.870 -0.044 0.757 1.000 0.400 CB 1.343 10 residues pruned to eliminate duplicates Z: 12 6.012 1.602 0.413 0.479 0.909 0.545 CB 0.900 12 residues pruned to eliminate duplicates Z: 8 3.516 1.546 0.411 0.214 0.714 0.429 CB 1.194 Z: 7 3.322 1.294 0.048 0.565 1.000 0.500 CB 0.939 Z: 19 11.979 1.833 0.521 0.462 0.889 0.444 CB 1.184 18 residues pruned to eliminate duplicates Z: 8 2.832 1.599 0.326 0.260 0.571 0.286 CB 1.161 6 residues pruned to eliminate duplicates Z: 7 2.672 1.085 0.460 0.414 0.833 0.667 O 0.904 Z: 9 3.042 1.820 0.089 0.544 0.875 0.375 CB 0.594 9 residues pruned to eliminate duplicates Z: 9 2.708 1.427 0.470 0.257 0.625 0.375 O 0.965 Z: 9 4.784 1.705 0.249 0.344 0.875 0.375 CB 1.075 9 residues pruned to eliminate duplicates Z: 6 3.517 1.161 0.495 0.703 1.000 0.400 N 0.753 Z: 10 3.770 1.422 0.224 0.378 0.667 0.444 CB 1.233 Z: 6 3.845 1.517 0.214 0.498 0.800 0.600 N 1.169 Z: 8 8.701 1.752 0.446 0.542 1.000 0.714 CB 1.246 13 residues pruned to eliminate duplicates Z: 6 2.336 1.408 -0.035 0.390 0.800 0.400 N 1.080 8 1.471 1.009 0.560 0.497 0.714 0.429 N 0.496 ? Z: 8 8.381 1.871 0.232 0.891 1.000 0.857 CB 0.988 8 residues pruned to eliminate duplicates Z: 11 6.720 1.792 0.034 0.536 0.900 0.600 CB 1.231 11 residues pruned to eliminate duplicates 7 1.571 1.391 0.039 0.266 0.667 0.500 CB 0.870 ? Z: 9 7.097 1.340 0.442 0.786 1.000 0.875 CB 1.010 Z: 8 2.982 1.518 0.176 0.442 0.857 0.571 CB 0.782 Z: 11 7.313 1.774 0.140 0.594 0.900 0.900 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 5.069 1.564 0.413 0.361 0.778 0.333 CB 1.141 Z: 6 2.755 1.254 0.432 0.453 0.800 0.600 CB 0.900 Z: 17 7.631 1.641 0.396 0.330 0.812 0.250 CB 1.234 15 residues pruned to eliminate duplicates Z: 10 5.672 1.488 0.291 0.469 1.000 0.444 CB 1.015 Z: 8 4.266 1.443 0.688 0.274 0.714 0.286 C 1.197 6 1.993 1.369 0.406 0.100 0.800 0.800 N 0.965 ? Z: 6 3.016 1.351 0.875 0.303 0.600 0.600 O 1.105 Z: 14 5.375 1.739 0.448 0.459 0.692 0.308 CB 0.891 13 residues pruned to eliminate duplicates Z: 8 3.593 1.586 0.668 0.275 0.714 0.429 CB 0.927 Z: 7 3.896 1.573 0.675 0.247 0.833 0.333 CB 0.969 7 residues pruned to eliminate duplicates Z: 11 5.691 1.739 0.518 0.397 0.800 0.700 CB 0.950 11 residues pruned to eliminate duplicates 6 1.727 1.351 0.555 0.128 0.600 0.600 CB 0.975 ? Z: 8 3.521 1.347 0.645 0.363 0.714 0.571 O 0.975 Z: 6 8.483 2.159 0.009 0.704 1.000 0.600 CB 1.447 9 residues pruned to eliminate duplicates Z: 8 5.665 1.598 0.368 0.463 0.857 0.571 CB 1.188 Z: 14 7.141 1.583 0.930 0.492 0.692 0.462 CB 0.944 14 residues pruned to eliminate duplicates Z: 8 2.327 1.646 -0.105 0.209 0.857 0.429 CB 0.983 8 residues pruned to eliminate duplicates Z: 7 2.393 1.447 0.370 0.347 0.667 0.333 O 0.873 6 1.950 1.112 -0.005 0.670 1.000 0.800 N 0.674 ? Z: 9 2.970 1.600 0.219 0.184 0.875 0.375 CB 0.900 Z: 11 5.998 1.332 0.635 0.835 0.700 0.600 CB 0.932 8 residues pruned to eliminate duplicates Z: 8 2.860 1.359 0.659 0.216 0.714 0.286 CB 0.938 Z: 10 3.932 1.557 0.525 0.162 0.778 0.444 N 1.072 Z: 6 2.232 1.640 -0.055 0.451 0.600 0.200 O 1.128 8 1.378 1.723 -0.143 0.218 0.857 0.571 CB 0.574 ? Z: 9 8.598 1.727 0.529 0.910 1.000 1.000 CB 0.816 8 residues pruned to eliminate duplicates Z: 6 4.930 1.447 0.585 0.411 0.800 0.600 N 1.320 Z: 15 12.572 1.983 0.528 0.595 0.929 0.500 CB 1.091 15 residues pruned to eliminate duplicates Z: 6 2.240 1.456 0.627 0.269 0.800 0.400 CB 0.688 Z: 9 5.642 1.399 0.618 0.609 0.875 0.750 CB 0.908 Z: 7 3.505 1.386 0.514 0.356 0.833 0.500 CB 0.956 Z: 11 4.104 1.341 0.323 0.214 0.900 0.600 N 1.139 8 1.713 1.489 0.122 0.160 0.571 0.286 CB 1.028 ? Z: 7 2.786 1.356 0.349 0.238 0.833 0.333 CB 1.011 Z: 10 3.770 1.470 0.363 0.379 0.778 0.556 CB 0.918 Using tripeptides from previous cycle as seeds Z: 10 12.615 1.794 0.835 0.786 0.889 0.778 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 14.907 1.687 1.307 0.876 0.857 0.857 CA 1.228 8 residues pruned to eliminate duplicates Z: 9 16.611 1.860 0.755 0.634 1.000 0.625 CB 1.587 10 residues pruned to eliminate duplicates Z: 9 9.167 1.707 0.650 0.785 0.875 0.625 CB 1.023 9 residues pruned to eliminate duplicates Z: 16 7.953 1.615 0.523 0.348 0.733 0.333 CB 1.343 16 residues pruned to eliminate duplicates Z: 9 10.079 1.799 0.977 0.511 0.750 0.375 CB 1.322 9 residues pruned to eliminate duplicates Z: 7 13.354 1.912 0.708 0.711 0.833 0.500 O 1.653 8 residues pruned to eliminate duplicates Z: 6 17.222 2.096 0.663 0.813 1.000 0.400 N 1.684 6 residues pruned to eliminate duplicates Z: 8 10.564 1.873 0.366 0.727 0.857 0.429 CB 1.483 8 residues pruned to eliminate duplicates Z: 7 2.621 1.846 0.139 0.224 0.667 0.500 CB 1.055 Z: 6 3.408 1.755 0.015 0.475 0.800 0.200 N 1.098 5 residues pruned to eliminate duplicates Z: 9 5.113 1.645 -0.130 0.627 0.875 0.125 N 1.281 8 residues pruned to eliminate duplicates Z: 16 10.686 1.847 0.340 0.425 0.867 0.333 N 1.390 7 residues pruned to eliminate duplicates Z: 10 8.979 1.652 0.473 0.702 0.889 0.778 CB 1.151 8 residues pruned to eliminate duplicates Z: 6 3.148 1.644 0.241 0.560 0.600 0.600 CB 1.085 6 residues pruned to eliminate duplicates Z: 15 5.377 1.570 0.312 0.420 0.857 0.571 CB 0.885 15 residues pruned to eliminate duplicates Z: 10 7.503 1.675 0.585 0.483 0.778 0.556 CB 1.232 11 residues pruned to eliminate duplicates Z: 8 7.473 1.836 0.373 0.591 0.857 0.714 CB 1.198 8 residues pruned to eliminate duplicates Z: 9 10.952 1.970 0.217 0.709 0.875 0.875 CB 1.527 9 residues pruned to eliminate duplicates Z: 8 11.327 2.044 0.364 0.695 1.000 1.000 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 12.930 2.020 0.539 0.596 0.875 0.875 CB 1.534 9 residues pruned to eliminate duplicates Z: 11 9.521 1.959 0.404 0.572 0.800 0.500 CB 1.277 11 residues pruned to eliminate duplicates Z: 10 9.475 1.994 0.267 0.609 0.889 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 12 10.162 1.863 0.436 0.641 0.818 0.545 CB 1.227 12 residues pruned to eliminate duplicates Z: 10 8.854 1.878 0.369 0.562 0.778 0.667 CB 1.389 10 residues pruned to eliminate duplicates Z: 18 6.018 1.862 0.376 0.281 0.765 0.412 CB 0.954 18 residues pruned to eliminate duplicates Z: 13 12.773 2.109 0.484 0.558 0.917 0.667 CB 1.215 13 residues pruned to eliminate duplicates Z: 14 10.802 2.009 0.543 0.457 0.846 0.462 CB 1.194 14 residues pruned to eliminate duplicates Z: 15 12.736 1.939 0.420 0.554 0.929 0.429 CB 1.263 15 residues pruned to eliminate duplicates Z: 8 4.495 1.478 1.016 0.292 0.714 0.143 CB 1.008 8 residues pruned to eliminate duplicates Z: 10 12.254 2.098 0.578 0.626 0.889 0.778 CB 1.233 11 residues pruned to eliminate duplicates Z: 7 2.723 1.605 0.888 0.301 0.500 0.333 N 0.916 7 residues pruned to eliminate duplicates Z: 9 9.290 1.989 0.678 0.214 1.000 0.500 CB 1.378 10 residues pruned to eliminate duplicates Z: 7 9.046 1.885 0.783 0.403 0.833 0.500 N 1.461 8 residues pruned to eliminate duplicates Z: 7 4.344 1.394 0.659 0.428 0.833 0.167 CB 0.992 Z: 6 3.981 1.746 0.540 0.637 0.600 0.400 CB 0.970 Z: 6 2.130 1.535 0.246 0.105 0.800 0.400 CB 1.029 6 residues pruned to eliminate duplicates Z: 9 2.814 1.567 0.268 0.307 0.625 0.375 CB 0.994 4 residues pruned to eliminate duplicates Z: 6 4.130 1.695 0.168 0.481 1.000 0.800 CB 0.951 4 residues pruned to eliminate duplicates Z: 7 5.758 1.393 0.604 0.487 1.000 0.833 CB 1.065 8 residues pruned to eliminate duplicates Z: 7 3.924 1.687 0.687 0.351 0.667 0.333 CB 0.992 7 residues pruned to eliminate duplicates Z: 18 12.471 1.880 0.735 0.488 0.882 0.647 CB 1.064 18 residues pruned to eliminate duplicates Z: 8 5.265 1.910 0.279 0.653 0.857 0.429 CB 0.824 8 residues pruned to eliminate duplicates Z: 17 17.676 1.968 0.704 0.663 0.938 0.750 CB 1.208 18 residues pruned to eliminate duplicates Z: 7 5.718 1.395 0.487 0.485 1.000 0.833 CB 1.143 7 residues pruned to eliminate duplicates Z: 17 19.149 2.006 0.617 0.642 0.938 0.750 CB 1.378 18 residues pruned to eliminate duplicates Z: 6 3.496 1.754 0.348 0.328 0.800 0.200 CB 0.998 4 residues pruned to eliminate duplicates Z: 9 5.223 1.515 0.611 0.694 0.750 0.500 CB 0.845 7 residues pruned to eliminate duplicates Z: 10 16.503 1.860 0.409 0.872 1.000 0.889 CB 1.530 10 residues pruned to eliminate duplicates Z: 11 12.211 1.763 0.537 0.705 0.900 0.500 CB 1.313 11 residues pruned to eliminate duplicates Z: 9 8.971 1.879 0.144 0.623 0.875 0.500 CB 1.502 9 residues pruned to eliminate duplicates Z: 10 14.228 1.850 0.620 0.627 1.000 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 10 15.803 1.820 0.684 0.873 1.000 0.667 CB 1.253 10 residues pruned to eliminate duplicates Z: 9 17.382 1.814 0.854 0.874 1.000 0.750 CB 1.330 9 residues pruned to eliminate duplicates Z: 10 13.935 1.885 0.522 0.866 1.000 0.889 CB 1.186 10 residues pruned to eliminate duplicates Z: 7 14.000 1.788 0.670 0.789 1.000 0.833 CB 1.484 7 residues pruned to eliminate duplicates Z: 7 3.156 1.675 0.160 0.359 0.667 0.667 CB 1.157 7 residues pruned to eliminate duplicates Z: 8 4.378 1.690 0.422 0.313 0.714 0.429 CB 1.186 8 residues pruned to eliminate duplicates Z: 7 5.075 1.818 0.150 0.358 0.833 0.500 O 1.386 7 residues pruned to eliminate duplicates Z: 8 8.758 1.732 0.539 0.394 1.000 0.571 O 1.390 8 residues pruned to eliminate duplicates Z: 6 3.233 1.808 -0.273 0.645 1.000 0.600 CB 0.960 Z: 6 4.234 1.766 0.403 0.614 0.800 0.200 CB 0.857 6 residues pruned to eliminate duplicates Z: 7 4.888 1.606 0.601 0.729 0.667 0.500 CB 0.947 6 residues pruned to eliminate duplicates Z: 7 5.577 1.931 0.388 0.668 0.500 0.500 CB 1.454 7 residues pruned to eliminate duplicates Z: 11 6.875 1.861 0.320 0.361 0.800 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 6 6.261 1.807 0.352 0.603 0.800 0.400 O 1.298 6 residues pruned to eliminate duplicates Z: 16 9.556 1.805 0.360 0.413 0.867 0.600 CB 1.271 29 residues pruned to eliminate duplicates Z: 10 11.018 1.848 0.598 0.626 0.889 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 18 12.413 1.786 0.659 0.452 0.765 0.412 CB 1.396 15 residues pruned to eliminate duplicates Z: 15 14.629 1.808 0.693 0.513 0.857 0.214 CB 1.471 15 residues pruned to eliminate duplicates Z: 16 13.270 1.845 0.658 0.497 0.733 0.267 CB 1.532 16 residues pruned to eliminate duplicates Z: 12 11.182 1.859 0.415 0.475 0.818 0.273 O 1.606 12 residues pruned to eliminate duplicates Z: 10 3.341 1.751 0.374 0.194 0.556 0.000 CB 1.202 10 residues pruned to eliminate duplicates Z: 14 13.341 1.872 0.671 0.507 0.769 0.231 CB 1.527 14 residues pruned to eliminate duplicates Z: 6 3.706 1.788 0.293 0.147 0.800 0.200 N 1.385 6 residues pruned to eliminate duplicates Z: 9 8.071 1.919 0.060 0.428 1.000 0.625 CB 1.512 12 residues pruned to eliminate duplicates Z: 7 8.945 1.826 0.198 0.540 1.000 0.667 CB 1.606 7 residues pruned to eliminate duplicates Z: 9 7.844 1.925 0.275 0.430 0.875 0.625 CB 1.389 9 residues pruned to eliminate duplicates Z: 10 7.576 1.866 0.097 0.418 1.000 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 12 7.665 1.757 0.298 0.476 0.818 0.545 CB 1.269 12 residues pruned to eliminate duplicates Z: 8 9.056 1.795 0.902 0.488 0.714 0.286 N 1.421 Z: 8 9.230 1.791 0.638 0.555 0.857 0.571 N 1.315 8 residues pruned to eliminate duplicates Z: 8 8.364 1.766 0.554 0.539 0.857 0.571 CB 1.293 8 residues pruned to eliminate duplicates Z: 7 9.025 1.831 0.751 0.460 0.833 0.500 CB 1.436 8 residues pruned to eliminate duplicates Z: 6 8.016 1.821 0.929 0.690 0.600 0.600 N 1.429 6 residues pruned to eliminate duplicates Z: 7 4.810 1.664 0.767 0.500 0.500 0.167 O 1.336 7 residues pruned to eliminate duplicates Z: 9 7.238 1.754 0.495 0.489 0.750 0.125 N 1.316 9 residues pruned to eliminate duplicates Z: 10 4.232 1.739 0.553 0.418 0.556 0.222 N 1.024 10 residues pruned to eliminate duplicates Z: 12 7.389 1.685 0.479 0.518 0.727 0.273 N 1.207 12 residues pruned to eliminate duplicates Z: 14 8.354 1.703 1.031 0.430 0.538 0.308 N 1.337 14 residues pruned to eliminate duplicates Z: 15 11.069 1.706 0.618 0.527 0.857 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 12 11.375 1.655 0.838 0.790 0.818 0.545 CB 1.068 12 residues pruned to eliminate duplicates Z: 9 4.393 1.303 0.636 0.372 0.875 0.250 N 0.955 9 residues pruned to eliminate duplicates Z: 8 4.062 1.622 0.658 0.326 0.714 0.143 CB 0.968 8 residues pruned to eliminate duplicates Z: 7 3.533 1.691 0.681 0.305 0.667 0.500 CB 0.945 7 residues pruned to eliminate duplicates Z: 13 8.436 1.431 0.495 0.786 1.000 0.750 CB 0.885 13 residues pruned to eliminate duplicates Z: 16 7.227 1.504 0.349 0.428 0.933 0.400 CB 1.062 16 residues pruned to eliminate duplicates Z: 12 6.608 1.629 0.662 0.497 0.818 0.455 CB 0.902 12 residues pruned to eliminate duplicates Z: 10 9.893 1.593 0.640 0.634 0.889 0.667 CB 1.253 11 residues pruned to eliminate duplicates Z: 10 10.257 1.559 0.574 0.801 0.889 0.667 CB 1.204 10 residues pruned to eliminate duplicates Z: 10 8.845 1.578 0.653 0.837 0.667 0.444 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 11.180 1.623 0.745 0.823 1.000 0.333 N 1.218 7 residues pruned to eliminate duplicates Z: 6 4.267 1.503 0.594 0.280 0.800 0.800 CB 1.277 6 residues pruned to eliminate duplicates Z: 8 17.282 2.025 0.796 0.491 1.000 0.714 N 1.813 6 residues pruned to eliminate duplicates Z: 7 2.762 1.444 0.187 0.393 0.833 0.333 N 0.884 7 residues pruned to eliminate duplicates Z: 7 3.448 1.622 0.140 0.224 1.000 0.333 N 1.051 8 residues pruned to eliminate duplicates Z: 6 4.100 1.467 0.470 0.437 0.800 0.600 CA 1.134 Z: 6 2.244 1.609 0.188 0.361 0.800 0.200 CB 0.762 6 residues pruned to eliminate duplicates Z: 6 2.561 1.369 0.755 0.293 0.800 0.400 O 0.752 6 residues pruned to eliminate duplicates Z: 8 7.347 1.877 0.363 0.423 0.857 0.429 CB 1.372 10 residues pruned to eliminate duplicates Z: 12 11.764 1.826 0.345 0.691 0.909 0.545 CB 1.334 11 residues pruned to eliminate duplicates Z: 11 8.107 1.830 0.290 0.585 0.700 0.400 O 1.431 11 residues pruned to eliminate duplicates Z: 9 8.007 1.925 0.329 0.524 0.750 0.500 O 1.440 9 residues pruned to eliminate duplicates Z: 10 10.048 1.932 0.326 0.593 0.778 0.444 N 1.538 10 residues pruned to eliminate duplicates Z: 12 7.879 1.878 0.406 0.532 0.636 0.455 CB 1.370 12 residues pruned to eliminate duplicates Z: 10 7.415 1.942 0.386 0.427 0.667 0.333 N 1.486 10 residues pruned to eliminate duplicates Z: 9 6.906 1.778 0.059 0.579 0.875 0.500 CB 1.373 9 residues pruned to eliminate duplicates Z: 8 5.430 1.782 -0.187 0.639 1.000 0.714 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 7.285 1.625 0.296 0.720 0.875 0.750 O 1.146 9 residues pruned to eliminate duplicates Z: 9 5.370 1.784 0.324 0.321 0.875 0.250 N 1.118 8 residues pruned to eliminate duplicates Z: 6 5.952 1.684 0.204 0.391 1.000 0.400 CB 1.474 Z: 6 3.087 1.839 0.205 0.504 0.600 0.200 CB 1.035 6 residues pruned to eliminate duplicates Z: 7 4.891 1.900 0.779 0.597 0.500 0.333 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 3.248 1.920 0.631 0.579 0.333 0.167 CB 1.176 7 residues pruned to eliminate duplicates Z: 7 7.801 1.929 0.301 0.649 0.833 0.333 CB 1.325 7 residues pruned to eliminate duplicates Z: 12 5.617 1.703 0.445 0.446 0.636 0.364 CB 1.143 12 residues pruned to eliminate duplicates Z: 11 5.053 1.746 0.609 0.237 0.600 0.300 CB 1.286 Z: 9 4.430 1.344 0.582 0.271 0.875 0.250 N 1.092 9 residues pruned to eliminate duplicates Z: 7 6.663 1.834 0.653 0.459 0.667 0.333 N 1.403 8 residues pruned to eliminate duplicates Z: 8 6.659 1.590 0.567 0.594 0.857 0.286 CB 1.077 Z: 7 5.991 1.799 0.290 0.471 1.000 0.500 CB 1.085 6 residues pruned to eliminate duplicates Z: 7 2.432 1.636 0.254 0.496 0.500 0.333 CB 0.972 7 residues pruned to eliminate duplicates Z: 9 8.447 1.914 0.275 0.634 1.000 0.500 CB 1.079 10 residues pruned to eliminate duplicates Z: 7 7.588 1.971 0.207 0.901 1.000 1.000 CB 0.930 7 residues pruned to eliminate duplicates Z: 8 8.510 1.979 0.248 0.753 1.000 0.714 CB 1.039 8 residues pruned to eliminate duplicates Z: 10 6.018 1.792 0.179 0.543 1.000 0.556 CB 0.910 10 residues pruned to eliminate duplicates Z: 9 7.242 1.912 0.247 0.649 0.875 0.875 CB 1.069 9 residues pruned to eliminate duplicates Z: 8 8.216 1.960 0.139 0.756 1.000 1.000 CB 1.108 8 residues pruned to eliminate duplicates Z: 8 8.964 1.974 0.278 0.765 1.000 1.000 CB 1.061 8 residues pruned to eliminate duplicates Z: 8 7.942 1.963 0.092 0.755 1.000 1.000 CB 1.115 8 residues pruned to eliminate duplicates Z: 10 7.161 1.796 0.467 0.422 0.667 0.333 N 1.474 10 residues pruned to eliminate duplicates Z: 7 8.762 1.964 0.607 0.663 0.667 0.333 N 1.462 7 residues pruned to eliminate duplicates Z: 13 7.485 1.745 0.383 0.422 0.750 0.250 N 1.294 17 residues pruned to eliminate duplicates Z: 18 8.641 1.716 0.427 0.327 0.765 0.235 CB 1.354 14 residues pruned to eliminate duplicates Z: 7 4.251 1.647 0.369 0.368 0.833 0.333 N 1.064 10 residues pruned to eliminate duplicates Z: 7 6.110 1.959 0.412 0.449 0.667 0.333 N 1.426 7 residues pruned to eliminate duplicates Z: 13 7.747 1.862 0.189 0.407 0.833 0.250 CB 1.337 10 residues pruned to eliminate duplicates Z: 7 4.563 1.743 -0.095 0.550 0.833 0.333 N 1.351 8 residues pruned to eliminate duplicates Z: 10 4.899 1.738 0.016 0.458 0.778 0.222 O 1.241 9 residues pruned to eliminate duplicates Z: 6 2.420 1.414 -0.025 0.241 1.000 0.200 CB 1.059 Z: 7 6.996 1.856 0.347 0.407 1.000 0.500 CB 1.261 Z: 7 4.806 1.628 0.301 0.426 1.000 0.333 N 1.000 7 residues pruned to eliminate duplicates Z: 7 8.296 2.054 0.260 0.430 1.000 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 6 4.418 1.483 0.606 0.424 1.000 0.400 N 0.897 Z: 15 13.244 1.685 0.748 0.862 1.000 0.786 CB 0.883 21 residues pruned to eliminate duplicates Z: 10 9.721 1.965 0.524 0.656 0.667 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 12 9.403 1.863 0.541 0.492 0.818 0.364 CB 1.217 12 residues pruned to eliminate duplicates Z: 11 11.537 1.905 0.428 0.771 0.800 0.600 CB 1.319 11 residues pruned to eliminate duplicates Z: 11 7.880 1.951 0.219 0.588 0.700 0.600 CB 1.377 11 residues pruned to eliminate duplicates Z: 10 16.338 1.970 0.779 0.795 0.889 0.667 CB 1.350 10 residues pruned to eliminate duplicates Z: 19 7.172 1.664 0.380 0.360 0.722 0.389 CB 1.185 19 residues pruned to eliminate duplicates Z: 8 7.626 1.964 0.270 0.717 0.714 0.714 CB 1.330 8 residues pruned to eliminate duplicates Z: 7 3.374 1.806 0.615 0.193 0.667 0.333 CB 1.022 Z: 6 2.427 1.492 0.457 0.377 0.600 0.000 O 0.949 6 residues pruned to eliminate duplicates Z: 18 9.348 1.781 0.553 0.277 0.824 0.412 CB 1.281 7 residues pruned to eliminate duplicates Z: 9 14.262 2.025 0.641 0.650 0.875 0.750 O 1.508 13 residues pruned to eliminate duplicates Z: 9 6.894 1.868 0.722 0.578 0.625 0.625 CB 1.125 9 residues pruned to eliminate duplicates Z: 15 10.281 1.967 0.372 0.520 0.786 0.500 CB 1.271 15 residues pruned to eliminate duplicates Z: 15 11.238 1.924 0.339 0.413 0.857 0.500 CB 1.489 15 residues pruned to eliminate duplicates Z: 14 8.838 1.996 0.161 0.480 0.769 0.462 CB 1.402 14 residues pruned to eliminate duplicates Z: 14 10.281 2.032 0.171 0.523 0.769 0.692 CB 1.524 14 residues pruned to eliminate duplicates Z: 18 10.382 1.846 0.368 0.413 0.882 0.529 CB 1.238 29 residues pruned to eliminate duplicates Z: 9 9.242 1.838 0.610 0.571 0.875 0.500 CB 1.178 Z: 15 13.197 1.733 0.468 0.693 1.000 0.571 CB 1.162 13 residues pruned to eliminate duplicates Z: 12 10.455 1.891 0.402 0.662 0.818 0.636 CB 1.251 12 residues pruned to eliminate duplicates Z: 7 6.621 1.966 0.537 0.401 0.667 0.500 CB 1.489 7 residues pruned to eliminate duplicates Z: 8 6.912 1.851 0.566 0.360 0.714 0.429 CB 1.467 7 residues pruned to eliminate duplicates 7 1.309 1.592 -0.050 0.217 0.833 0.667 CB 0.592 ? Z: 7 4.242 1.857 0.055 0.445 1.000 1.000 CB 0.935 7 residues pruned to eliminate duplicates Z: 12 4.420 1.686 0.226 0.235 0.909 0.545 CB 0.964 6 1.770 1.669 0.596 0.317 0.800 0.800 CB 0.455 ? 498 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 10 E: 6 F: 6 G: 7 H: 6 I: 10 J: 6 K: 11 L: 11 M: 9 N: 7 O: 6 P: 6 Q: 6 R: 12 S: 9 T: 7 U: 9 V: 6 W: 12 X: 16 Y: 10 Z: 6 Z: 9 Z: 17 Z: 17 Z: 10 Z: 24 Z: 10 Z: 7 Z: 14 Z: 6 Z: 11 Z: 8 Z: 8 Z: 8 Z: 12 Z: 7 Z: 6 Z: 11 Z: 6 Z: 15 Z: 7 Z: 13 Z: 23 Z: 10 Z: 25 CC for partial structure against native data = 17.00 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.475, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.623, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.745 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) 4254 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 1010 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.735 1.934 0.525 0.666 0.833 0.500 CB 1.387 B: 7 11.430 1.906 0.534 0.765 0.833 0.667 CB 1.513 C: 25 14.100 1.928 0.397 0.475 0.833 0.500 CB 1.316 D: 7 11.473 2.066 0.463 0.863 0.833 0.833 CB 1.364 E: 10 12.347 1.923 0.733 0.377 0.889 0.556 CB 1.583 F: 8 3.795 1.794 0.266 0.330 0.571 0.571 CB 1.332 G: 18 11.087 2.030 0.315 0.592 0.765 0.471 CB 1.206 9 residues pruned to eliminate duplicates H: 6 2.641 1.447 0.552 0.265 0.600 0.400 CB 1.145 I: 9 9.508 1.743 0.424 0.703 0.875 0.500 O 1.287 J: 9 9.899 1.674 0.450 0.847 0.875 0.875 N 1.224 K: 9 9.675 1.612 0.590 0.798 0.875 0.750 N 1.174 9 residues pruned to eliminate duplicates L: 9 7.704 1.723 0.339 0.668 0.875 0.625 O 1.155 9 residues pruned to eliminate duplicates M: 6 4.268 1.808 0.359 0.491 0.600 0.600 CB 1.306 N: 15 15.336 1.812 0.454 0.867 0.929 0.643 CB 1.225 O: 11 10.617 1.928 0.508 0.805 0.900 0.500 CB 0.983 11 residues pruned to eliminate duplicates P: 13 8.575 1.826 0.241 0.568 0.750 0.583 CB 1.364 Q: 9 10.020 1.928 0.324 0.623 1.000 0.625 CB 1.235 R: 14 8.926 1.841 0.475 0.396 0.846 0.615 CB 1.202 12 residues pruned to eliminate duplicates 6 1.641 1.605 0.513 0.444 0.600 0.200 CB 0.534 ? S: 7 8.605 1.764 1.147 0.717 0.667 0.667 CB 1.143 T: 7 11.164 2.017 0.390 0.901 1.000 0.833 CB 1.161 13 residues pruned to eliminate duplicates U: 7 5.284 1.673 1.079 0.623 0.667 0.333 CB 0.828 V: 7 11.990 2.016 0.773 0.542 0.833 0.667 N 1.577 W: 8 14.089 1.932 0.495 0.758 1.000 0.714 O 1.466 9 residues pruned to eliminate duplicates X: 16 14.084 1.986 0.643 0.593 0.867 0.733 CB 1.177 Y: 9 12.919 1.814 0.718 0.516 1.000 0.750 CB 1.443 9 residues pruned to eliminate duplicates Z: 7 4.418 1.601 0.427 0.607 0.667 0.333 CB 1.070 Z: 9 5.328 1.683 0.205 0.787 0.750 0.750 CB 0.963 Z: 7 9.912 1.661 0.838 0.676 1.000 0.667 CB 1.127 Z: 11 7.045 1.936 0.023 0.527 0.900 0.600 CB 1.217 11 residues pruned to eliminate duplicates Z: 8 6.003 1.651 0.021 0.883 1.000 0.857 CB 0.973 Z: 7 6.025 1.821 0.243 0.566 0.833 0.667 O 1.224 7 residues pruned to eliminate duplicates Z: 12 13.138 1.862 0.314 0.886 0.909 0.818 CB 1.285 13 residues pruned to eliminate duplicates Z: 9 4.032 1.713 0.303 0.767 0.875 0.375 CB 0.576 Z: 6 2.959 1.500 0.731 0.298 0.600 0.400 CB 1.065 Z: 10 5.264 1.800 0.066 0.503 0.778 0.667 CB 1.172 Z: 12 7.216 1.896 0.293 0.523 0.909 0.636 CB 0.954 12 residues pruned to eliminate duplicates Z: 6 4.823 1.650 0.240 0.700 1.000 0.600 CB 0.878 Z: 15 12.739 1.616 0.453 0.895 0.929 0.786 CB 1.120 14 residues pruned to eliminate duplicates Z: 9 3.793 1.619 0.075 0.321 0.750 0.625 CB 1.252 Z: 16 14.022 1.675 0.690 0.792 0.933 0.800 CB 1.060 14 residues pruned to eliminate duplicates Z: 7 9.021 1.657 0.510 0.853 1.000 0.667 N 1.088 7 residues pruned to eliminate duplicates Z: 17 13.695 2.032 0.274 0.542 0.875 0.562 CB 1.451 16 residues pruned to eliminate duplicates Z: 7 4.603 1.730 0.272 0.484 0.667 0.500 CB 1.301 Z: 6 3.606 1.901 -0.054 0.864 1.000 0.800 CB 0.657 6 residues pruned to eliminate duplicates Z: 6 10.999 1.907 0.204 0.742 1.000 0.600 O 1.724 6 residues pruned to eliminate duplicates Z: 7 5.819 2.001 0.021 0.531 0.833 0.500 CB 1.353 7 residues pruned to eliminate duplicates Z: 6 4.651 1.733 0.729 0.512 0.800 0.600 CB 0.858 Z: 7 8.314 1.900 0.690 0.436 0.833 0.333 CB 1.356 Z: 8 8.091 1.592 0.444 0.595 1.000 0.714 CB 1.214 Z: 6 3.486 1.502 0.390 0.363 0.800 0.600 CB 1.081 Z: 8 7.834 1.679 0.336 0.556 0.857 0.571 O 1.458 Z: 9 4.931 1.317 0.416 0.451 0.875 0.625 N 1.123 Z: 8 4.166 1.812 0.355 0.453 0.571 0.571 CB 1.178 Z: 9 8.577 1.812 0.609 0.768 0.875 0.875 CB 0.938 Z: 7 3.348 1.759 0.379 0.826 0.833 0.833 CB 0.510 Z: 6 8.661 2.058 0.219 0.855 1.000 1.000 CB 1.140 Z: 7 8.929 1.931 0.163 0.643 1.000 0.667 CB 1.420 8 residues pruned to eliminate duplicates Z: 7 8.439 1.781 0.546 0.790 1.000 0.500 CB 0.970 Z: 9 7.107 1.736 0.106 0.655 0.875 0.375 N 1.295 9 residues pruned to eliminate duplicates Z: 8 2.727 1.534 0.621 0.602 0.857 0.714 CB 0.439 6 1.384 1.441 0.288 0.238 0.600 0.400 CB 0.753 ? Z: 7 9.737 1.716 0.655 0.829 1.000 1.000 CB 1.053 Z: 11 6.070 1.769 0.462 0.429 0.800 0.500 N 0.999 Z: 16 7.009 1.675 0.854 0.485 0.600 0.333 CB 0.986 16 residues pruned to eliminate duplicates Z: 14 9.841 1.822 0.431 0.420 1.000 0.769 CB 1.138 Z: 7 4.233 1.458 0.483 0.512 0.833 0.500 CB 0.947 Z: 6 6.231 1.732 -0.077 0.879 1.000 1.000 CB 1.265 6 residues pruned to eliminate duplicates Z: 9 17.278 1.769 0.879 0.774 1.000 0.750 CB 1.442 7 residues pruned to eliminate duplicates Z: 8 4.228 1.556 0.436 0.374 0.714 0.286 N 1.146 6 1.600 1.716 -0.146 0.431 0.800 0.400 CB 0.656 ? 6 1.582 1.434 0.652 0.574 0.800 0.400 CB 0.348 ? Z: 7 5.133 1.807 0.152 0.437 0.833 0.500 CB 1.290 Z: 9 4.254 1.638 0.407 0.294 0.625 0.375 CB 1.315 6 residues pruned to eliminate duplicates Z: 11 6.723 1.453 0.482 0.748 1.000 0.600 CB 0.791 Z: 14 18.025 1.875 0.636 0.860 0.923 0.846 CB 1.298 16 residues pruned to eliminate duplicates Z: 7 3.036 1.232 0.414 0.370 0.833 0.500 CB 0.981 Z: 19 12.282 1.842 0.653 0.568 0.889 0.611 CB 1.002 7 residues pruned to eliminate duplicates Z: 6 6.092 1.722 0.783 0.370 1.000 0.600 CB 1.020 Z: 15 16.014 2.109 0.236 0.680 1.000 0.643 CB 1.391 16 residues pruned to eliminate duplicates Z: 6 5.024 1.831 0.120 0.884 1.000 1.000 CB 0.791 Z: 7 6.628 1.760 0.579 0.555 0.833 0.500 CB 1.108 17 residues pruned to eliminate duplicates Z: 20 14.072 1.997 0.434 0.514 0.842 0.526 CB 1.320 20 residues pruned to eliminate duplicates Z: 18 5.229 1.629 0.536 0.203 0.647 0.412 CB 1.114 18 residues pruned to eliminate duplicates Z: 9 6.754 1.745 0.365 0.606 0.750 0.500 CB 1.209 8 residues pruned to eliminate duplicates Z: 9 8.852 1.751 0.274 0.629 0.875 0.750 CB 1.420 9 residues pruned to eliminate duplicates Z: 12 6.407 1.499 0.146 0.795 0.909 0.545 CB 0.955 Z: 9 9.112 1.857 0.595 0.639 0.875 0.875 CB 1.092 16 residues pruned to eliminate duplicates Z: 7 11.558 1.855 1.342 0.731 1.000 0.833 CB 0.883 Z: 7 3.050 1.666 0.094 0.408 0.667 0.500 N 1.128 Z: 6 3.535 1.600 0.306 0.282 0.800 0.400 N 1.211 Z: 6 8.509 1.798 0.759 0.771 0.800 0.400 CB 1.183 Z: 10 3.722 1.853 0.058 0.413 0.556 0.556 CB 1.248 10 residues pruned to eliminate duplicates Z: 10 6.924 1.721 0.192 0.621 0.778 0.667 CB 1.291 18 residues pruned to eliminate duplicates Z: 11 3.385 1.548 0.243 0.319 0.600 0.400 CB 1.133 Z: 7 6.031 1.794 0.412 0.510 0.833 0.500 CB 1.154 7 residues pruned to eliminate duplicates Z: 12 6.694 1.778 0.267 0.315 0.909 0.364 CB 1.210 Z: 11 6.722 1.553 0.536 0.423 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 7 3.007 1.928 0.250 0.290 0.667 0.500 CB 0.967 Z: 9 2.906 1.565 0.077 0.431 0.750 0.500 CB 0.872 Z: 6 5.923 1.671 0.318 0.693 1.000 0.800 CB 1.008 Z: 10 7.445 1.498 0.429 0.610 0.889 0.667 O 1.175 Z: 12 4.351 1.804 0.147 0.464 0.818 0.364 CB 0.803 Z: 9 5.167 1.717 0.238 0.366 0.875 0.375 CB 1.134 Z: 10 9.311 1.583 0.371 0.641 0.889 0.667 O 1.409 10 residues pruned to eliminate duplicates Z: 13 8.545 1.754 0.085 0.562 1.000 0.583 CB 1.220 Z: 10 7.216 1.677 0.883 0.710 0.778 0.333 CB 0.810 9 residues pruned to eliminate duplicates Z: 8 2.544 1.676 0.090 0.440 0.714 0.429 CB 0.784 Z: 12 13.866 1.907 0.404 0.803 1.000 0.727 CB 1.198 12 residues pruned to eliminate duplicates Z: 12 13.848 2.016 0.394 0.776 0.909 0.818 CB 1.280 12 residues pruned to eliminate duplicates Z: 13 11.157 1.892 0.358 0.503 0.917 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 8 3.620 1.486 0.036 0.482 1.000 0.286 CB 0.905 Z: 20 5.342 1.639 0.098 0.306 0.684 0.316 CB 1.234 9 residues pruned to eliminate duplicates 6 1.582 1.337 0.431 0.265 0.600 0.400 CB 0.806 ? Z: 10 8.080 1.469 0.712 0.717 0.889 0.444 CB 0.990 9 residues pruned to eliminate duplicates Z: 7 9.115 1.575 0.951 0.485 1.000 0.833 N 1.229 Z: 7 4.108 1.624 0.264 0.263 0.833 0.500 CB 1.286 Z: 8 3.312 1.379 0.475 0.324 0.714 0.286 O 1.046 Z: 6 2.131 1.863 -0.293 0.385 0.800 0.400 CB 1.021 Z: 10 3.574 1.388 0.213 0.578 0.667 0.667 O 0.985 10 residues pruned to eliminate duplicates Z: 18 11.739 1.867 0.804 0.528 0.882 0.588 CB 0.932 19 residues pruned to eliminate duplicates Z: 11 4.233 1.638 0.705 0.427 0.500 0.100 CB 1.034 Z: 7 4.537 1.487 -0.082 0.539 1.000 0.667 CA 1.306 Z: 6 8.622 1.786 0.449 0.643 1.000 0.800 CB 1.305 Z: 8 9.285 1.844 0.509 0.843 0.857 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 8 2.950 1.685 0.164 0.658 0.714 0.286 CB 0.687 Z: 9 15.236 1.980 1.010 0.733 1.000 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 13 8.147 1.807 0.277 0.569 0.750 0.500 CB 1.272 11 residues pruned to eliminate duplicates Z: 8 4.274 1.359 0.469 0.443 0.857 0.429 N 1.001 Z: 7 2.550 1.738 0.121 0.345 0.667 0.333 CB 0.949 Z: 15 6.216 1.684 0.396 0.341 0.857 0.214 CB 0.981 Z: 9 2.176 1.750 0.412 0.264 0.625 0.375 CB 0.652 Z: 6 7.680 1.680 0.780 0.481 1.000 0.600 CB 1.171 6 residues pruned to eliminate duplicates Z: 10 3.792 1.729 0.181 0.203 0.778 0.444 CB 1.132 10 residues pruned to eliminate duplicates Z: 7 3.101 1.859 0.801 0.894 1.000 1.000 CB 0.271 7 residues pruned to eliminate duplicates Z: 17 9.143 1.796 0.744 0.526 0.812 0.625 CB 0.876 17 residues pruned to eliminate duplicates 6 1.524 1.258 0.185 0.450 0.800 0.600 CB 0.602 ? Z: 6 5.624 1.992 0.099 0.524 0.800 0.600 CB 1.402 6 1.527 1.433 0.089 0.293 0.600 0.600 CB 0.919 ? Z: 20 6.652 1.708 0.486 0.326 0.737 0.368 CB 0.988 31 residues pruned to eliminate duplicates 6 1.373 1.637 0.443 0.299 0.600 0.400 CB 0.542 ? Z: 6 2.303 1.572 -0.191 0.440 0.800 0.400 O 1.077 Z: 11 6.218 1.731 0.296 0.458 0.800 0.500 CB 1.144 8 residues pruned to eliminate duplicates Z: 12 13.849 1.690 0.664 0.844 0.909 0.818 O 1.215 13 residues pruned to eliminate duplicates Z: 6 4.759 1.304 0.729 0.709 0.800 0.800 N 0.976 Z: 7 7.268 1.631 0.740 0.757 0.833 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 6.440 1.838 0.108 0.765 1.000 0.800 CB 1.118 Z: 6 4.126 1.899 0.431 0.638 0.800 0.600 CB 0.746 Z: 11 3.140 1.951 0.214 0.830 1.000 0.900 CB 0.315 5 residues pruned to eliminate duplicates Z: 12 5.557 1.713 0.762 0.369 0.545 0.273 CB 1.171 Z: 7 3.255 1.951 -0.066 0.597 0.833 0.667 CB 0.798 7 residues pruned to eliminate duplicates Z: 10 7.103 1.508 0.541 0.468 1.000 0.556 N 1.053 Z: 6 6.244 1.613 0.256 0.739 0.800 0.600 CB 1.391 Z: 8 8.619 1.641 0.924 0.643 0.857 0.429 CB 1.054 Z: 10 4.538 1.555 0.592 0.509 0.778 0.667 CB 0.779 Z: 9 10.675 1.764 0.423 0.883 1.000 0.750 CB 1.087 13 residues pruned to eliminate duplicates Z: 8 2.865 1.597 0.148 0.333 0.571 0.429 O 1.241 Z: 6 3.814 1.588 0.249 0.294 0.800 0.600 CB 1.354 Z: 16 10.858 1.821 0.296 0.824 0.800 0.800 CB 1.122 16 residues pruned to eliminate duplicates Z: 10 7.373 1.624 0.407 0.724 1.000 0.667 CB 0.879 6 1.318 1.004 0.538 0.287 1.000 0.800 N 0.485 ? Z: 6 4.485 1.667 0.161 0.842 1.000 1.000 CB 0.772 Z: 16 7.602 1.777 0.492 0.381 0.733 0.467 CB 1.146 13 residues pruned to eliminate duplicates 6 1.163 1.566 -0.058 0.291 0.800 0.400 CB 0.557 ? Z: 9 3.084 1.746 0.190 0.522 0.750 0.625 CB 0.685 Z: 11 5.786 1.665 0.194 0.463 0.900 0.400 CB 1.062 Z: 11 5.211 1.583 0.962 0.277 0.600 0.300 N 1.138 Z: 6 7.341 1.654 0.450 0.783 1.000 0.600 CB 1.067 7 residues pruned to eliminate duplicates Z: 7 3.653 1.268 0.415 0.578 0.833 0.500 CB 0.925 Z: 7 3.156 1.883 0.317 0.576 0.833 0.833 CB 0.580 7 residues pruned to eliminate duplicates Z: 6 4.397 1.450 0.433 0.598 0.800 0.400 N 1.077 Z: 19 14.192 1.825 0.527 0.587 0.944 0.667 CB 1.169 20 residues pruned to eliminate duplicates Z: 6 6.359 1.612 0.858 0.518 0.800 0.600 CB 1.166 Z: 9 3.401 1.417 0.304 0.194 0.875 0.500 N 1.072 Z: 14 6.411 1.748 0.369 0.359 1.000 0.385 CB 0.865 7 residues pruned to eliminate duplicates Z: 8 2.356 1.280 0.490 0.225 0.714 0.286 O 0.901 6 1.179 1.496 0.282 0.291 0.600 0.400 CB 0.579 ? Z: 10 5.457 1.660 0.341 0.373 0.889 0.556 CB 1.054 Z: 7 2.092 1.785 0.616 0.309 0.667 0.500 CB 0.549 7 residues pruned to eliminate duplicates Z: 24 9.395 1.809 0.250 0.397 0.870 0.522 CB 1.110 19 residues pruned to eliminate duplicates Z: 6 2.806 1.601 -0.151 0.515 0.800 0.400 CB 1.138 Z: 13 11.056 1.616 0.638 0.769 0.917 0.667 CB 1.037 18 residues pruned to eliminate duplicates Z: 6 6.768 1.698 0.711 0.716 1.000 0.400 CB 0.857 6 residues pruned to eliminate duplicates Z: 6 2.429 1.512 0.357 0.531 1.000 0.800 CB 0.513 Z: 6 2.009 1.559 -0.194 0.370 0.800 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 7 7.763 1.958 0.289 0.675 0.833 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 8 6.107 1.648 0.495 0.739 0.857 0.714 CB 0.882 Z: 6 3.635 1.176 0.420 0.717 1.000 0.400 N 0.800 Z: 6 2.988 1.352 0.367 0.328 0.800 0.400 CB 1.092 Z: 6 2.901 1.373 0.408 0.644 0.800 0.600 CB 0.733 Z: 11 6.479 1.779 0.358 0.450 0.800 0.300 CB 1.115 12 residues pruned to eliminate duplicates Z: 6 3.016 1.077 0.713 0.648 1.000 0.800 CB 0.636 Z: 15 10.010 1.659 0.778 0.670 0.786 0.643 CB 0.987 14 residues pruned to eliminate duplicates Z: 7 3.976 1.698 0.251 0.387 0.667 0.667 N 1.292 Z: 6 2.844 1.363 0.320 0.435 0.800 0.600 N 0.945 Z: 13 9.097 1.799 0.665 0.508 0.750 0.667 CB 1.160 13 residues pruned to eliminate duplicates Z: 12 7.109 1.569 0.370 0.741 0.909 0.818 CB 0.884 6 residues pruned to eliminate duplicates Z: 7 3.484 1.296 0.316 0.388 0.833 0.833 CB 1.127 Z: 7 2.264 1.125 0.538 0.318 0.833 0.500 N 0.784 Z: 17 8.679 1.758 0.580 0.343 0.812 0.562 CB 1.141 17 residues pruned to eliminate duplicates Z: 8 3.504 1.762 -0.037 0.571 0.857 0.571 CB 0.850 Z: 16 7.733 1.693 0.389 0.343 0.800 0.467 CB 1.259 Z: 17 9.332 1.942 0.274 0.373 0.812 0.438 CB 1.329 17 residues pruned to eliminate duplicates Z: 7 4.408 1.611 0.417 0.638 0.667 0.500 CB 1.038 5 residues pruned to eliminate duplicates Z: 7 2.688 1.442 0.369 0.245 0.667 0.333 N 1.119 Z: 9 3.196 1.350 0.144 0.283 0.875 0.250 O 1.068 Z: 8 2.340 1.626 0.128 0.341 0.714 0.429 CB 0.803 Z: 6 4.271 1.588 0.328 0.820 0.800 0.600 CB 0.858 5 residues pruned to eliminate duplicates Z: 9 4.693 1.580 0.326 0.352 0.750 0.750 CB 1.240 8 residues pruned to eliminate duplicates Z: 6 2.675 1.549 0.127 0.683 0.800 0.800 CB 0.724 Z: 6 3.429 1.695 0.502 0.293 1.000 0.600 CB 0.760 Z: 9 10.407 1.532 0.911 0.841 0.875 0.750 O 1.071 Z: 9 5.530 1.523 0.681 0.292 0.875 0.625 CB 1.102 7 residues pruned to eliminate duplicates Z: 18 12.665 1.984 0.319 0.555 0.824 0.588 CB 1.352 18 residues pruned to eliminate duplicates Z: 11 10.175 1.745 0.208 0.721 1.000 0.600 CB 1.250 11 residues pruned to eliminate duplicates Z: 8 5.156 1.633 0.418 0.734 0.714 0.429 O 0.955 6 1.888 1.391 0.604 0.571 0.400 0.400 C 0.883 ? 7 1.844 1.631 0.344 0.130 0.500 0.333 CB 1.091 ? Z: 8 5.819 1.709 0.642 0.694 0.714 0.429 CB 0.919 7 residues pruned to eliminate duplicates Z: 9 3.688 1.552 0.465 0.306 0.750 0.500 CB 0.949 9 residues pruned to eliminate duplicates Z: 12 3.696 1.590 -0.010 0.341 0.818 0.455 CB 1.028 Z: 6 3.317 1.472 0.242 0.423 0.800 0.200 CB 1.099 Z: 6 4.496 1.492 0.336 0.365 1.000 0.400 CB 1.166 Z: 7 3.192 1.234 1.150 0.346 0.833 0.500 N 0.696 Z: 11 4.217 1.343 0.575 0.345 0.800 0.400 CB 0.933 5 residues pruned to eliminate duplicates Z: 7 3.366 1.560 0.165 0.476 0.667 0.333 CB 1.162 Z: 7 2.642 1.412 0.040 0.289 0.833 0.500 O 1.118 Z: 8 2.887 1.559 0.182 0.206 0.714 0.286 CB 1.174 8 residues pruned to eliminate duplicates Z: 7 3.476 1.233 0.414 0.705 0.667 0.167 N 1.013 6 residues pruned to eliminate duplicates Z: 8 4.066 1.447 0.074 0.674 0.857 0.571 CB 0.983 Z: 6 4.340 1.369 0.500 0.676 0.800 0.800 N 1.004 6 1.824 1.479 -0.250 0.475 0.800 0.800 N 0.943 ? Z: 8 3.718 1.709 0.266 0.553 0.857 0.571 CB 0.719 Z: 9 7.433 1.635 0.349 0.876 1.000 0.875 CB 0.866 6 residues pruned to eliminate duplicates Z: 8 3.010 1.584 0.006 0.569 0.571 0.571 CB 1.169 7 residues pruned to eliminate duplicates Z: 8 5.449 1.496 0.598 0.381 0.857 0.571 CB 1.141 Z: 9 3.595 1.587 0.484 0.366 1.000 0.500 CB 0.623 7 residues pruned to eliminate duplicates Z: 10 9.651 1.301 0.718 0.740 1.000 0.667 O 1.160 11 residues pruned to eliminate duplicates Z: 6 3.146 1.339 0.345 0.401 0.800 0.600 CB 1.084 Z: 7 3.597 1.429 0.159 0.811 0.833 0.333 CB 0.812 Z: 8 12.038 1.785 0.460 0.687 1.000 0.714 CB 1.471 14 residues pruned to eliminate duplicates Z: 6 3.083 1.357 0.487 0.527 0.800 0.600 N 0.831 6 1.286 1.362 0.407 0.257 0.400 0.400 N 0.992 ? Z: 6 3.066 1.577 0.133 0.298 0.800 0.600 CB 1.202 Z: 6 2.874 1.193 0.989 0.610 0.800 0.400 CB 0.610 Z: 26 15.126 1.834 0.594 0.444 0.880 0.440 CB 1.245 20 residues pruned to eliminate duplicates Z: 7 3.487 1.487 0.416 0.230 0.833 0.333 N 1.111 Z: 8 3.445 1.555 0.475 0.342 0.714 0.429 CB 0.944 Z: 7 5.541 1.472 0.421 0.607 0.833 0.500 CB 1.172 Z: 7 3.855 1.692 0.261 0.428 0.667 0.333 CB 1.192 7 residues pruned to eliminate duplicates Z: 13 6.224 1.605 0.648 0.323 0.750 0.417 CB 1.101 11 residues pruned to eliminate duplicates Z: 8 3.611 1.407 0.295 0.428 0.857 0.429 CB 0.942 Z: 7 2.395 1.300 0.489 0.223 0.833 0.667 N 0.839 Z: 11 7.553 1.847 0.246 0.744 0.800 0.800 CB 1.043 11 residues pruned to eliminate duplicates Z: 9 3.193 1.511 0.179 0.340 0.875 0.375 CB 0.862 6 residues pruned to eliminate duplicates Z: 6 3.117 1.342 0.405 0.443 0.800 0.600 CB 0.980 Z: 10 7.407 1.783 0.556 0.513 0.889 0.667 CB 0.989 10 residues pruned to eliminate duplicates Z: 9 2.684 1.727 0.125 0.396 0.625 0.375 CB 0.872 Z: 9 5.128 1.657 0.441 0.440 0.750 0.375 CB 1.077 Z: 11 2.602 1.479 0.223 0.380 0.800 0.300 N 0.647 Z: 13 5.846 1.524 0.297 0.384 0.750 0.417 O 1.287 Z: 6 2.291 1.630 -0.055 0.292 0.800 0.400 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 4.049 1.509 1.316 0.288 0.600 0.400 CB 1.096 Z: 8 3.324 1.592 0.576 0.306 0.571 0.571 CB 1.087 Z: 14 8.196 1.536 0.360 0.786 0.923 0.692 CB 0.917 14 residues pruned to eliminate duplicates Z: 9 4.809 1.723 -0.110 0.456 0.875 0.375 N 1.325 9 residues pruned to eliminate duplicates 6 1.856 1.462 0.582 0.319 0.600 0.600 CB 0.731 ? Z: 16 4.579 1.522 0.304 0.345 0.800 0.200 N 0.881 21 residues pruned to eliminate duplicates Z: 6 2.042 1.347 0.434 0.339 0.600 0.400 CB 0.939 Z: 9 3.828 1.537 0.415 0.823 1.000 1.000 CB 0.471 9 residues pruned to eliminate duplicates Z: 8 4.415 1.653 0.742 0.468 0.857 0.571 CB 0.699 Z: 11 8.077 1.636 0.373 0.696 0.900 0.600 CB 1.056 8 residues pruned to eliminate duplicates Z: 7 5.054 1.589 0.321 0.430 1.000 0.667 CB 1.057 Z: 6 4.645 1.385 0.574 0.702 0.800 0.400 N 0.991 6 residues pruned to eliminate duplicates Z: 18 4.500 1.489 0.440 0.202 0.765 0.353 CB 0.948 Z: 14 6.193 1.687 0.350 0.406 0.923 0.385 CB 0.901 22 residues pruned to eliminate duplicates Z: 10 5.204 1.770 0.460 0.393 0.667 0.556 CB 1.128 10 residues pruned to eliminate duplicates Z: 13 7.615 1.776 0.458 0.514 0.750 0.417 CB 1.116 13 residues pruned to eliminate duplicates Z: 11 4.799 1.587 0.648 0.321 0.600 0.400 CB 1.178 9 residues pruned to eliminate duplicates Z: 8 2.762 1.287 0.257 0.257 0.857 0.571 CB 0.994 Z: 8 2.855 1.221 0.240 0.369 0.857 0.571 CB 0.956 4 residues pruned to eliminate duplicates Z: 11 9.931 1.500 0.984 0.574 0.900 0.500 CB 1.092 Z: 8 3.360 1.609 0.152 0.378 0.571 0.286 CB 1.366 Z: 11 2.509 1.653 0.142 0.227 0.600 0.200 CB 0.963 9 residues pruned to eliminate duplicates Z: 13 13.935 1.661 0.614 0.829 1.000 0.833 CB 1.129 13 residues pruned to eliminate duplicates Z: 8 2.228 1.364 0.556 0.210 0.714 0.429 N 0.782 Z: 17 13.891 1.914 0.544 0.471 0.938 0.750 CB 1.291 28 residues pruned to eliminate duplicates Z: 6 2.117 1.618 0.168 0.358 0.800 0.800 CB 0.729 Z: 10 4.877 1.593 0.585 0.390 0.667 0.556 CB 1.084 Z: 16 10.255 1.945 0.633 0.536 0.800 0.467 CB 1.006 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.026 1.219 1.568 0.192 0.800 0.600 CB 0.523 Z: 6 2.348 1.561 0.170 0.324 0.800 0.400 CB 0.872 6 residues pruned to eliminate duplicates Z: 8 4.847 1.814 0.353 0.385 0.714 0.429 CB 1.181 7 residues pruned to eliminate duplicates Z: 6 4.926 1.480 0.340 0.568 1.000 0.600 O 1.040 Z: 6 5.654 1.464 0.377 0.567 1.000 0.600 N 1.175 6 residues pruned to eliminate duplicates Z: 9 5.924 1.829 0.137 0.635 0.625 0.500 N 1.419 8 residues pruned to eliminate duplicates Z: 10 7.558 1.585 0.757 0.592 0.778 0.556 N 1.065 7 residues pruned to eliminate duplicates Z: 9 4.333 1.641 0.158 0.776 0.625 0.375 CB 1.011 9 residues pruned to eliminate duplicates Z: 6 3.424 1.647 0.118 0.454 0.800 0.600 CB 1.090 Z: 7 3.315 1.315 0.852 0.484 1.000 0.667 O 0.565 7 residues pruned to eliminate duplicates Z: 7 3.778 1.798 1.044 0.652 0.333 0.167 CB 1.093 Z: 7 5.744 1.621 0.974 0.618 0.833 0.333 CB 0.787 6 residues pruned to eliminate duplicates Z: 9 4.548 1.557 0.927 0.618 0.500 0.375 CB 0.958 9 residues pruned to eliminate duplicates Z: 8 3.327 1.737 0.937 0.435 0.429 0.429 CB 0.932 8 residues pruned to eliminate duplicates Z: 9 2.750 1.417 0.428 0.220 0.750 0.125 CB 0.890 Z: 7 3.814 1.634 0.244 0.479 0.833 0.667 CB 0.939 6 residues pruned to eliminate duplicates Z: 6 4.742 1.411 0.590 0.441 1.000 0.200 CB 1.004 6 residues pruned to eliminate duplicates Z: 8 6.092 1.882 0.233 0.441 0.857 0.571 CB 1.230 15 residues pruned to eliminate duplicates Z: 6 5.183 2.018 0.214 0.412 0.800 0.400 CB 1.297 Z: 8 4.553 1.849 -0.060 0.462 0.714 0.571 CB 1.441 6 residues pruned to eliminate duplicates Z: 6 6.181 1.198 1.561 0.580 1.000 0.600 CB 0.835 15 residues pruned to eliminate duplicates Z: 6 5.263 1.490 0.521 0.456 1.000 0.600 O 1.087 Z: 6 2.880 1.570 0.521 0.288 0.600 0.400 O 1.141 6 residues pruned to eliminate duplicates Z: 11 7.928 1.954 0.394 0.479 0.800 0.600 CB 1.175 10 residues pruned to eliminate duplicates Z: 7 4.646 1.450 0.606 0.352 0.833 0.500 CA 1.147 6 residues pruned to eliminate duplicates Z: 6 7.277 1.592 0.471 0.457 1.000 0.600 CA 1.451 6 residues pruned to eliminate duplicates Z: 6 4.139 1.646 0.344 0.220 1.000 0.400 O 1.162 Z: 6 2.066 1.653 0.025 0.203 0.600 0.400 O 1.294 6 residues pruned to eliminate duplicates Z: 6 3.495 1.688 0.606 0.287 0.600 0.200 N 1.221 6 residues pruned to eliminate duplicates Z: 9 4.234 1.410 0.175 0.468 0.875 0.750 CB 1.067 Z: 8 6.385 1.753 0.175 0.675 0.857 0.714 CB 1.164 8 residues pruned to eliminate duplicates Z: 10 4.977 1.623 0.059 0.615 0.667 0.333 CB 1.299 10 residues pruned to eliminate duplicates Z: 8 7.193 1.689 0.312 0.518 1.000 0.286 N 1.205 8 residues pruned to eliminate duplicates Z: 9 9.226 1.763 0.433 0.590 1.000 0.375 N 1.185 9 residues pruned to eliminate duplicates Z: 15 10.671 1.685 0.459 0.697 0.857 0.429 CB 1.131 15 residues pruned to eliminate duplicates Z: 16 13.034 1.708 0.493 0.753 0.933 0.667 CB 1.128 16 residues pruned to eliminate duplicates Z: 18 11.090 1.662 0.456 0.617 0.941 0.588 CB 1.057 18 residues pruned to eliminate duplicates Z: 16 13.702 1.728 0.429 0.723 1.000 0.600 CB 1.172 16 residues pruned to eliminate duplicates Z: 17 11.971 1.631 0.457 0.715 0.938 0.500 CB 1.106 17 residues pruned to eliminate duplicates Z: 17 10.243 1.644 0.470 0.702 0.938 0.688 CB 0.940 17 residues pruned to eliminate duplicates Z: 8 8.305 1.815 0.467 0.502 0.857 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 8 10.120 1.762 0.525 0.843 0.857 0.857 N 1.236 8 residues pruned to eliminate duplicates Z: 7 4.268 1.851 0.632 0.461 0.667 0.500 CB 0.900 7 residues pruned to eliminate duplicates Z: 11 6.902 1.757 0.294 0.560 0.700 0.400 N 1.295 11 residues pruned to eliminate duplicates Z: 10 12.641 1.802 0.650 0.726 0.889 0.667 N 1.301 9 residues pruned to eliminate duplicates Z: 10 9.928 1.766 0.689 0.658 0.778 0.667 N 1.231 10 residues pruned to eliminate duplicates Z: 11 9.749 1.693 0.802 0.609 0.800 0.500 CB 1.140 11 residues pruned to eliminate duplicates Z: 7 11.900 1.814 1.072 0.778 0.833 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 8 15.993 1.732 0.890 0.836 1.000 0.714 CB 1.382 9 residues pruned to eliminate duplicates Z: 8 9.338 1.796 1.232 0.795 0.714 0.286 CB 0.952 8 residues pruned to eliminate duplicates Z: 7 8.080 1.857 0.548 0.375 0.833 0.500 CB 1.573 6 residues pruned to eliminate duplicates Z: 9 15.091 1.707 0.959 0.880 0.875 0.875 CB 1.321 10 residues pruned to eliminate duplicates Z: 9 16.649 1.721 1.044 0.854 1.000 0.750 CB 1.236 8 residues pruned to eliminate duplicates Z: 9 12.540 1.750 0.806 0.757 0.875 0.500 CB 1.276 9 residues pruned to eliminate duplicates Z: 7 10.036 1.891 0.470 0.675 0.833 0.500 O 1.505 7 residues pruned to eliminate duplicates Z: 8 9.204 1.836 0.583 0.499 0.857 0.286 N 1.398 8 residues pruned to eliminate duplicates Z: 8 9.775 1.896 0.636 0.512 0.857 0.714 CB 1.373 8 residues pruned to eliminate duplicates Z: 9 9.027 1.778 0.304 0.618 0.875 0.875 N 1.407 9 residues pruned to eliminate duplicates Z: 14 7.982 1.824 0.200 0.475 0.923 0.615 CB 1.123 19 residues pruned to eliminate duplicates Z: 10 7.328 1.725 0.338 0.552 0.778 0.556 CB 1.294 10 residues pruned to eliminate duplicates Z: 10 4.100 1.761 0.227 0.373 0.778 0.556 CB 0.932 10 residues pruned to eliminate duplicates Z: 7 7.063 1.751 0.368 0.510 0.833 0.667 CB 1.431 7 residues pruned to eliminate duplicates Z: 10 6.863 1.775 0.219 0.544 0.889 0.778 CB 1.139 10 residues pruned to eliminate duplicates Z: 17 7.232 1.701 0.472 0.297 0.750 0.438 CB 1.208 17 residues pruned to eliminate duplicates Z: 12 8.985 1.701 0.468 0.590 0.818 0.727 CB 1.217 12 residues pruned to eliminate duplicates Z: 11 7.404 1.716 0.517 0.503 0.700 0.600 N 1.282 11 residues pruned to eliminate duplicates Z: 14 5.540 1.544 0.454 0.498 0.692 0.538 CB 0.991 14 residues pruned to eliminate duplicates Z: 15 10.587 2.060 0.341 0.554 0.857 0.643 CB 1.133 15 residues pruned to eliminate duplicates Z: 24 11.933 1.854 0.622 0.415 0.870 0.565 CB 1.040 22 residues pruned to eliminate duplicates Z: 7 5.533 1.643 0.617 0.432 1.000 0.667 N 0.913 7 residues pruned to eliminate duplicates Z: 17 10.329 1.979 0.547 0.545 0.812 0.688 CB 0.993 17 residues pruned to eliminate duplicates Z: 18 11.537 1.941 0.536 0.588 0.882 0.765 CB 0.977 18 residues pruned to eliminate duplicates Z: 16 13.218 2.081 0.446 0.539 0.933 0.667 CB 1.169 16 residues pruned to eliminate duplicates Z: 9 4.290 1.880 0.146 0.194 0.750 0.375 CB 1.353 15 residues pruned to eliminate duplicates Z: 7 3.599 1.574 0.573 0.485 0.833 0.500 N 0.723 7 residues pruned to eliminate duplicates Z: 6 6.405 1.290 0.693 0.672 1.000 0.600 N 1.120 5 residues pruned to eliminate duplicates Z: 6 2.713 1.184 0.357 0.373 0.800 0.600 CB 1.082 Z: 6 5.186 1.539 0.955 0.413 0.800 0.600 N 1.055 6 residues pruned to eliminate duplicates Z: 17 15.559 1.966 0.665 0.632 0.938 0.625 CB 1.120 17 residues pruned to eliminate duplicates Z: 7 6.439 1.420 0.915 0.539 1.000 0.833 CB 0.930 7 residues pruned to eliminate duplicates Z: 16 14.493 1.904 0.869 0.576 0.867 0.733 CB 1.128 16 residues pruned to eliminate duplicates Z: 13 13.615 1.837 0.889 0.680 0.833 0.750 CB 1.152 12 residues pruned to eliminate duplicates Z: 6 6.537 1.503 0.890 0.335 1.000 0.400 O 1.232 6 residues pruned to eliminate duplicates Z: 13 12.640 1.876 0.966 0.701 0.917 0.750 CB 0.899 13 residues pruned to eliminate duplicates Z: 17 15.452 2.000 0.738 0.629 0.875 0.750 CB 1.125 17 residues pruned to eliminate duplicates Z: 14 14.996 1.862 0.880 0.567 0.923 0.769 CB 1.207 14 residues pruned to eliminate duplicates Z: 10 7.618 2.058 0.295 0.492 0.778 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 10 11.907 1.944 0.819 0.648 0.778 0.556 CB 1.257 10 residues pruned to eliminate duplicates Z: 13 7.925 2.017 0.323 0.484 0.750 0.417 CB 1.161 13 residues pruned to eliminate duplicates Z: 17 9.693 1.943 0.182 0.398 0.812 0.375 CB 1.446 17 residues pruned to eliminate duplicates Z: 10 10.770 1.967 0.467 0.663 0.778 0.444 CB 1.375 10 residues pruned to eliminate duplicates Z: 17 11.141 2.018 0.152 0.597 0.875 0.562 CB 1.249 17 residues pruned to eliminate duplicates Z: 17 9.875 1.995 0.273 0.417 0.812 0.375 CB 1.305 17 residues pruned to eliminate duplicates Z: 19 10.635 1.904 0.320 0.601 0.778 0.556 CB 1.165 19 residues pruned to eliminate duplicates Z: 16 10.819 2.023 0.209 0.612 0.800 0.667 CB 1.284 16 residues pruned to eliminate duplicates Z: 17 7.445 1.917 -0.054 0.644 0.812 0.625 CB 1.105 17 residues pruned to eliminate duplicates Z: 18 8.837 1.968 0.267 0.613 0.706 0.529 CB 1.094 18 residues pruned to eliminate duplicates Z: 17 11.813 2.043 0.197 0.579 0.875 0.750 CB 1.279 17 residues pruned to eliminate duplicates Z: 8 5.825 2.074 0.072 0.710 1.000 0.714 CB 0.819 8 residues pruned to eliminate duplicates Z: 16 10.125 2.067 0.338 0.557 0.733 0.600 CB 1.220 16 residues pruned to eliminate duplicates Z: 17 9.990 1.867 0.240 0.551 0.875 0.688 CB 1.173 17 residues pruned to eliminate duplicates Z: 6 8.974 1.821 0.651 0.771 1.000 0.800 CB 1.050 6 residues pruned to eliminate duplicates Z: 8 10.384 1.814 0.968 0.740 0.857 0.286 CB 1.035 8 residues pruned to eliminate duplicates Z: 10 9.979 1.658 0.772 0.621 0.889 0.444 CB 1.136 10 residues pruned to eliminate duplicates Z: 9 9.739 1.669 0.809 0.608 0.875 0.750 CB 1.176 9 residues pruned to eliminate duplicates Z: 10 8.814 1.660 0.473 0.759 0.889 0.778 CB 1.074 10 residues pruned to eliminate duplicates Z: 8 13.508 1.817 0.770 0.823 1.000 0.714 CB 1.200 8 residues pruned to eliminate duplicates Z: 9 14.989 1.784 0.803 0.891 1.000 1.000 CB 1.184 9 residues pruned to eliminate duplicates Z: 8 11.135 1.851 0.923 0.852 0.857 0.714 CB 1.021 8 residues pruned to eliminate duplicates Z: 9 3.429 1.549 0.037 0.301 0.750 0.375 CB 1.257 Z: 7 4.949 1.663 0.262 0.666 0.833 0.167 CB 0.991 9 residues pruned to eliminate duplicates Z: 8 5.444 1.510 0.131 0.638 1.000 0.143 N 1.059 6 residues pruned to eliminate duplicates Z: 10 7.577 1.715 -0.096 0.671 1.000 0.333 N 1.392 9 residues pruned to eliminate duplicates Z: 6 3.864 1.803 -0.251 0.601 0.800 0.000 CB 1.453 6 residues pruned to eliminate duplicates Z: 18 8.946 1.719 0.136 0.460 0.824 0.412 CB 1.405 19 residues pruned to eliminate duplicates Z: 12 10.879 1.822 0.435 0.587 0.818 0.636 CB 1.410 12 residues pruned to eliminate duplicates Z: 12 11.315 1.784 0.510 0.519 0.909 0.455 O 1.368 12 residues pruned to eliminate duplicates Z: 17 9.866 1.766 0.404 0.355 0.812 0.312 CB 1.432 17 residues pruned to eliminate duplicates Z: 10 8.483 1.849 0.332 0.787 0.778 0.778 CB 1.147 10 residues pruned to eliminate duplicates Z: 8 12.282 2.085 0.654 0.562 0.714 0.429 CB 1.774 8 residues pruned to eliminate duplicates Z: 17 10.718 1.790 0.599 0.403 0.812 0.375 CB 1.277 16 residues pruned to eliminate duplicates Z: 7 6.350 1.929 0.319 0.522 0.667 0.500 O 1.496 7 residues pruned to eliminate duplicates Z: 13 10.351 1.873 0.288 0.478 0.833 0.667 N 1.521 13 residues pruned to eliminate duplicates Z: 13 13.581 1.870 0.343 0.541 1.000 0.417 O 1.501 10 residues pruned to eliminate duplicates Z: 6 7.596 1.604 0.676 0.547 1.000 0.200 CB 1.206 Z: 7 5.491 1.790 0.161 0.724 1.000 1.000 CB 0.881 7 residues pruned to eliminate duplicates Z: 10 6.760 1.776 0.114 0.577 1.000 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 12 4.928 1.790 -0.109 0.384 0.909 0.636 CB 1.159 12 residues pruned to eliminate duplicates Z: 11 4.892 1.790 0.141 0.387 0.800 0.300 CB 1.068 11 residues pruned to eliminate duplicates Z: 12 5.150 1.812 -0.107 0.387 0.909 0.727 CB 1.190 12 residues pruned to eliminate duplicates Z: 11 6.150 1.824 -0.008 0.440 1.000 0.500 CB 1.143 11 residues pruned to eliminate duplicates Z: 9 5.555 1.682 0.732 0.211 0.750 0.375 CB 1.263 9 residues pruned to eliminate duplicates Z: 7 6.325 1.773 0.521 0.515 0.833 0.333 CB 1.131 6 residues pruned to eliminate duplicates Z: 6 10.318 1.943 0.436 0.685 1.000 0.400 CB 1.396 11 residues pruned to eliminate duplicates Z: 13 9.592 1.716 0.565 0.564 0.833 0.500 CB 1.163 13 residues pruned to eliminate duplicates Z: 12 9.347 1.930 0.701 0.446 0.636 0.273 N 1.426 12 residues pruned to eliminate duplicates Z: 13 10.284 1.888 0.376 0.479 0.833 0.417 N 1.401 13 residues pruned to eliminate duplicates Z: 16 12.672 1.837 0.564 0.525 0.933 0.267 CB 1.190 14 residues pruned to eliminate duplicates Z: 10 10.105 1.685 0.576 0.789 0.889 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 9 10.300 1.868 0.496 0.724 0.875 0.875 CB 1.217 9 residues pruned to eliminate duplicates Z: 10 10.412 1.897 0.484 0.509 0.889 0.556 N 1.374 10 residues pruned to eliminate duplicates Z: 14 10.447 1.786 0.773 0.500 0.769 0.462 CB 1.189 14 residues pruned to eliminate duplicates Z: 11 10.211 1.594 0.830 0.589 0.900 0.600 CB 1.130 11 residues pruned to eliminate duplicates Z: 11 9.703 1.803 0.635 0.643 0.800 0.700 CB 1.139 10 residues pruned to eliminate duplicates Z: 9 11.679 1.873 0.764 0.740 0.875 0.625 CB 1.152 9 residues pruned to eliminate duplicates Z: 7 4.543 1.600 0.216 0.308 1.000 0.667 N 1.180 Z: 6 4.008 1.456 0.602 0.543 0.800 0.400 CB 0.921 7 residues pruned to eliminate duplicates Z: 10 12.656 1.682 0.637 0.767 0.889 0.556 N 1.361 10 residues pruned to eliminate duplicates Z: 11 13.810 1.579 0.700 0.853 1.000 0.900 N 1.202 11 residues pruned to eliminate duplicates Z: 11 9.805 1.543 0.425 0.764 0.900 0.600 N 1.240 11 residues pruned to eliminate duplicates Z: 13 6.155 1.599 0.398 0.466 0.750 0.500 CB 1.097 13 residues pruned to eliminate duplicates Z: 8 5.880 1.600 0.411 0.711 0.714 0.571 O 1.138 8 residues pruned to eliminate duplicates Z: 6 2.547 1.649 0.809 0.383 0.400 0.400 N 1.082 Z: 8 6.525 1.578 0.443 0.836 0.857 0.429 N 0.946 Z: 9 8.407 1.422 0.589 0.724 0.875 0.625 N 1.229 8 residues pruned to eliminate duplicates Z: 6 4.179 1.531 0.404 0.427 1.000 0.600 O 0.938 Z: 7 2.171 1.307 0.374 0.296 0.833 0.333 CB 0.744 Z: 6 4.331 1.397 0.383 0.463 1.000 0.800 CB 1.041 Z: 11 6.884 1.739 0.472 0.690 0.800 0.500 CB 0.893 11 residues pruned to eliminate duplicates Z: 11 5.402 1.827 0.414 0.484 0.600 0.300 CB 1.120 10 residues pruned to eliminate duplicates Z: 11 8.208 1.810 0.471 0.690 0.900 0.500 CB 0.910 11 residues pruned to eliminate duplicates Z: 10 9.173 1.833 0.442 0.595 0.778 0.556 CB 1.358 11 residues pruned to eliminate duplicates Z: 7 5.766 1.840 0.744 0.733 0.500 0.167 CB 1.190 7 residues pruned to eliminate duplicates Z: 8 6.242 1.785 0.670 0.424 0.857 0.429 N 0.999 8 residues pruned to eliminate duplicates Z: 7 2.786 1.752 0.247 0.830 0.833 0.500 CB 0.470 7 residues pruned to eliminate duplicates Z: 7 6.162 1.733 0.684 0.625 0.833 0.500 CB 0.920 7 residues pruned to eliminate duplicates Z: 6 4.248 1.690 0.398 0.513 1.000 0.600 CB 0.794 Z: 12 7.497 1.852 0.130 0.617 0.909 0.545 CB 1.065 12 residues pruned to eliminate duplicates Z: 7 3.039 1.652 0.274 0.343 0.667 0.167 N 1.049 7 residues pruned to eliminate duplicates Z: 6 5.079 1.727 0.425 0.385 1.000 0.200 N 1.043 6 residues pruned to eliminate duplicates Z: 6 6.239 1.692 0.516 0.503 0.800 0.000 N 1.356 6 residues pruned to eliminate duplicates Z: 14 5.002 1.799 0.228 0.413 0.692 0.154 CB 0.994 14 residues pruned to eliminate duplicates Z: 12 7.263 1.744 0.446 0.496 0.818 0.455 CB 1.066 12 residues pruned to eliminate duplicates Z: 12 8.044 1.764 0.642 0.568 0.727 0.364 CB 1.078 10 residues pruned to eliminate duplicates Z: 6 2.024 1.510 1.137 0.288 0.800 0.600 CB 0.445 6 residues pruned to eliminate duplicates Z: 12 4.413 1.722 0.366 0.139 0.727 0.273 N 1.217 12 residues pruned to eliminate duplicates Z: 10 3.493 1.571 0.159 0.211 0.778 0.333 CB 1.156 Z: 9 7.082 1.750 0.224 0.624 0.875 0.750 CB 1.188 9 residues pruned to eliminate duplicates Z: 20 6.157 1.726 0.370 0.274 0.789 0.421 CB 0.978 20 residues pruned to eliminate duplicates Z: 8 6.323 1.823 0.164 0.599 1.000 0.571 CB 1.025 8 residues pruned to eliminate duplicates Z: 10 8.422 1.714 0.351 0.569 0.889 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 8 10.464 1.907 0.447 0.676 1.000 0.571 CB 1.218 9 residues pruned to eliminate duplicates Z: 7 10.266 1.916 0.489 0.700 1.000 0.833 CB 1.224 7 residues pruned to eliminate duplicates Z: 14 11.325 1.828 0.419 0.562 0.923 0.769 CB 1.236 14 residues pruned to eliminate duplicates Z: 8 9.488 1.719 0.374 0.478 1.000 0.571 N 1.553 9 residues pruned to eliminate duplicates Z: 6 3.350 1.550 0.175 0.347 0.800 0.400 N 1.214 6 residues pruned to eliminate duplicates Z: 6 5.832 1.868 0.032 0.482 1.000 0.800 CB 1.379 6 residues pruned to eliminate duplicates Z: 9 5.212 1.920 0.493 0.678 0.625 0.375 CB 0.873 9 residues pruned to eliminate duplicates Z: 12 8.203 1.782 0.336 0.517 0.818 0.455 CB 1.248 12 residues pruned to eliminate duplicates Z: 8 7.488 1.946 0.405 0.760 0.857 0.571 CB 0.958 8 residues pruned to eliminate duplicates Z: 16 16.230 1.883 0.568 0.646 0.933 0.800 CB 1.327 16 residues pruned to eliminate duplicates Z: 22 15.635 1.881 0.630 0.543 0.905 0.667 CB 1.179 27 residues pruned to eliminate duplicates Z: 14 16.815 1.891 0.621 0.824 0.923 0.769 CB 1.245 14 residues pruned to eliminate duplicates Z: 13 9.156 1.824 0.465 0.569 0.833 0.750 CB 1.110 13 residues pruned to eliminate duplicates Z: 13 8.841 1.843 0.600 0.757 0.833 0.500 CB 0.826 13 residues pruned to eliminate duplicates Z: 7 6.517 1.712 0.886 0.526 1.000 0.333 CB 0.803 Z: 15 15.821 1.809 0.761 0.874 0.929 0.643 CB 1.040 18 residues pruned to eliminate duplicates Z: 19 17.936 1.755 0.760 0.837 0.944 0.722 CB 1.084 19 residues pruned to eliminate duplicates 7 1.757 1.700 1.076 0.083 0.667 0.500 CB 0.523 ? Z: 22 6.675 1.828 0.311 0.264 0.714 0.476 CB 1.113 22 residues pruned to eliminate duplicates Z: 18 4.275 1.722 0.497 0.120 0.706 0.353 CB 0.919 18 residues pruned to eliminate duplicates Z: 20 11.865 1.954 0.464 0.516 0.895 0.579 CB 1.047 20 residues pruned to eliminate duplicates Z: 13 5.307 1.862 0.137 0.336 0.750 0.417 CB 1.154 13 residues pruned to eliminate duplicates Z: 18 11.614 1.990 0.455 0.485 0.824 0.353 CB 1.200 18 residues pruned to eliminate duplicates Z: 19 13.309 1.995 0.367 0.558 0.889 0.500 CB 1.224 19 residues pruned to eliminate duplicates Z: 17 10.473 1.861 0.401 0.351 0.875 0.438 CB 1.348 17 residues pruned to eliminate duplicates Z: 25 12.950 1.902 0.369 0.444 0.875 0.542 CB 1.229 25 residues pruned to eliminate duplicates Z: 18 15.273 2.007 0.416 0.556 0.882 0.471 CB 1.399 18 residues pruned to eliminate duplicates Z: 45 18.973 1.837 0.667 0.454 0.841 0.614 CB 1.164 47 residues pruned to eliminate duplicates Z: 12 18.248 2.031 0.533 0.809 1.000 0.545 CB 1.351 12 residues pruned to eliminate duplicates Z: 24 13.537 1.914 0.352 0.433 0.870 0.391 CB 1.344 24 residues pruned to eliminate duplicates Z: 20 14.607 1.859 0.523 0.569 0.895 0.474 CB 1.238 20 residues pruned to eliminate duplicates Z: 29 12.152 1.786 0.404 0.410 0.857 0.536 CB 1.174 29 residues pruned to eliminate duplicates Z: 17 15.094 2.039 0.319 0.625 1.000 0.562 CB 1.248 17 residues pruned to eliminate duplicates Z: 18 10.850 2.029 0.282 0.580 0.824 0.471 CB 1.137 18 residues pruned to eliminate duplicates Z: 21 14.523 1.998 0.424 0.522 0.850 0.500 CB 1.314 21 residues pruned to eliminate duplicates Z: 20 16.430 2.077 0.508 0.541 0.895 0.684 CB 1.293 20 residues pruned to eliminate duplicates Z: 21 15.412 1.937 0.373 0.496 0.900 0.600 CB 1.446 21 residues pruned to eliminate duplicates Z: 7 3.438 1.147 0.490 0.612 1.000 0.667 CA 0.738 7 residues pruned to eliminate duplicates 6 1.700 1.539 0.499 0.298 0.600 0.400 CB 0.689 ? Z: 7 3.687 1.486 0.939 0.373 1.000 0.500 CB 0.598 7 residues pruned to eliminate duplicates Z: 7 2.036 1.442 0.533 0.148 0.833 0.500 CB 0.696 Z: 8 6.496 1.549 0.744 0.382 0.857 0.429 CB 1.202 Z: 7 3.431 1.705 0.190 0.530 0.667 0.167 N 1.006 6 residues pruned to eliminate duplicates 498 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 7 D: 6 E: 17 F: 7 G: 7 H: 8 I: 8 J: 15 K: 6 L: 6 M: 6 N: 7 O: 14 P: 10 Q: 6 R: 6 S: 8 T: 7 U: 11 V: 6 W: 11 X: 6 Y: 8 Z: 9 Z: 11 Z: 10 Z: 10 Z: 6 Z: 9 Z: 10 Z: 10 Z: 6 Z: 9 Z: 6 Z: 9 Z: 23 Z: 17 Z: 10 Z: 12 Z: 20 Z: 14 Z: 8 Z: 21 Z: 49 Z: 8 CC for partial structure against native data = 16.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.460, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, 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) 4210 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 995 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.749 2.036 0.331 0.420 0.667 0.500 CB 0.920 B: 6 9.912 2.189 0.424 0.648 0.800 0.800 CB 1.548 7 residues pruned to eliminate duplicates C: 18 16.345 2.158 0.404 0.609 0.824 0.529 CB 1.433 D: 19 9.778 1.791 0.569 0.316 0.778 0.333 CB 1.291 E: 16 8.789 1.797 0.270 0.496 0.800 0.667 CB 1.249 F: 10 7.519 1.879 0.465 0.706 0.778 0.667 CB 0.971 G: 14 19.522 2.042 0.662 0.833 0.846 0.615 CB 1.415 H: 7 7.407 1.669 0.391 0.674 1.000 0.667 CB 1.110 8 residues pruned to eliminate duplicates I: 10 8.094 2.042 0.615 0.442 0.667 0.444 CB 1.302 J: 23 9.821 1.767 0.468 0.424 0.864 0.591 CB 1.012 K: 8 4.149 1.565 -0.123 0.839 0.857 0.857 CB 0.995 L: 22 8.325 1.892 0.416 0.318 0.762 0.381 CB 1.088 M: 17 12.140 1.965 0.486 0.534 0.938 0.688 CB 1.073 17 residues pruned to eliminate duplicates N: 8 15.490 2.032 0.445 0.789 1.000 0.571 CB 1.547 O: 8 7.101 1.750 0.409 0.538 0.857 0.714 CB 1.223 P: 7 11.512 2.052 0.353 0.780 0.833 0.833 N 1.587 7 residues pruned to eliminate duplicates Q: 14 17.669 2.068 0.714 0.711 0.923 0.692 CB 1.237 10 residues pruned to eliminate duplicates R: 17 11.395 1.941 0.559 0.554 0.875 0.625 CB 1.021 17 residues pruned to eliminate duplicates S: 13 8.488 1.728 0.495 0.485 0.750 0.583 CB 1.284 T: 6 3.467 1.567 0.059 0.289 1.000 0.600 CB 1.185 U: 15 11.424 1.818 0.281 0.571 0.929 0.714 CB 1.318 15 residues pruned to eliminate duplicates V: 9 14.748 1.864 0.757 0.814 0.750 0.625 N 1.615 W: 8 8.778 2.050 0.382 0.750 1.000 0.714 CB 0.937 8 residues pruned to eliminate duplicates X: 7 6.411 1.885 0.211 0.767 0.833 0.833 CB 1.086 6 residues pruned to eliminate duplicates Y: 19 10.756 1.974 0.290 0.616 0.722 0.500 CB 1.236 10 residues pruned to eliminate duplicates Z: 10 4.437 1.943 0.003 0.510 0.778 0.667 CB 0.966 11 residues pruned to eliminate duplicates Z: 8 5.869 1.943 0.266 0.559 0.857 0.714 CB 0.993 Z: 10 12.085 1.943 0.374 0.793 0.889 0.778 CB 1.313 Z: 7 5.442 1.914 0.229 0.554 0.667 0.667 CB 1.345 7 residues pruned to eliminate duplicates Z: 8 7.831 1.854 0.722 0.325 0.714 0.286 O 1.575 Z: 8 8.165 1.741 0.063 0.875 1.000 0.857 CB 1.212 Z: 9 7.324 1.722 0.603 0.470 0.750 0.625 CB 1.288 Z: 6 3.463 1.583 -0.024 0.489 1.000 0.800 CB 1.013 Z: 6 3.427 1.967 0.134 0.796 1.000 0.800 CB 0.530 Z: 8 12.421 1.817 0.813 0.737 0.857 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 8 4.860 1.960 -0.051 0.558 0.857 0.571 CB 1.088 8 residues pruned to eliminate duplicates Z: 16 16.784 1.958 0.458 0.834 0.933 0.667 CB 1.219 16 residues pruned to eliminate duplicates Z: 8 9.987 1.720 0.702 0.818 0.857 0.571 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 3.611 1.822 0.131 0.437 0.800 0.800 N 1.045 6 residues pruned to eliminate duplicates Z: 20 9.981 1.934 0.533 0.256 0.737 0.316 CB 1.388 17 residues pruned to eliminate duplicates Z: 6 4.866 1.543 0.598 0.750 0.800 0.600 CB 0.882 Z: 10 8.364 1.703 0.697 0.486 0.778 0.667 CB 1.258 8 residues pruned to eliminate duplicates Z: 7 8.838 1.959 0.601 0.713 0.667 0.500 CB 1.423 7 residues pruned to eliminate duplicates Z: 7 2.094 1.625 -0.209 0.399 0.833 0.667 CB 0.888 7 residues pruned to eliminate duplicates Z: 10 9.713 1.781 0.510 0.690 0.778 0.556 CB 1.300 9 residues pruned to eliminate duplicates Z: 12 17.574 2.090 0.784 0.866 0.909 0.818 CB 1.144 13 residues pruned to eliminate duplicates Z: 14 6.391 1.503 0.198 0.542 0.846 0.615 CB 1.117 14 residues pruned to eliminate duplicates Z: 10 3.763 1.475 0.190 0.563 0.667 0.444 CB 1.008 Z: 7 5.063 1.776 -0.046 0.458 1.000 0.667 O 1.274 Z: 9 3.663 1.412 0.156 0.458 0.750 0.375 N 1.105 Z: 8 7.478 1.850 0.407 0.485 0.857 0.286 CB 1.286 Z: 7 7.608 1.895 0.565 0.569 0.667 0.667 CB 1.469 Z: 14 20.275 1.941 0.619 0.828 0.923 0.846 CB 1.461 14 residues pruned to eliminate duplicates Z: 6 6.694 1.793 0.434 0.821 1.000 1.000 CB 0.882 6 residues pruned to eliminate duplicates Z: 6 5.475 2.008 0.768 0.617 0.600 0.600 CB 1.029 Z: 9 6.090 1.686 0.126 0.318 1.000 0.375 N 1.386 Z: 9 8.037 1.792 0.777 0.604 0.625 0.625 CB 1.293 9 residues pruned to eliminate duplicates Z: 7 8.536 1.934 0.584 0.574 0.667 0.500 N 1.588 7 residues pruned to eliminate duplicates Z: 9 12.417 1.813 0.682 0.846 0.750 0.625 N 1.426 9 residues pruned to eliminate duplicates Z: 31 19.060 1.846 0.567 0.544 0.900 0.533 CB 1.280 8 residues pruned to eliminate duplicates Z: 16 14.517 1.968 0.301 0.851 0.800 0.600 CB 1.355 13 residues pruned to eliminate duplicates Z: 7 2.646 1.603 0.693 0.522 1.000 0.667 CB 0.390 Z: 10 10.951 1.636 0.443 0.711 1.000 0.444 CB 1.277 Z: 10 13.209 1.682 0.824 0.795 0.889 0.556 CB 1.247 Z: 7 8.957 1.855 0.645 0.857 1.000 1.000 CB 0.883 Z: 6 10.204 2.060 0.400 0.689 1.000 0.800 CB 1.331 Z: 6 2.635 1.393 0.071 0.767 0.800 0.600 CB 0.779 Z: 7 6.910 1.756 0.233 0.632 0.833 0.667 O 1.381 Z: 12 14.952 1.937 0.814 0.783 0.818 0.636 CB 1.223 12 residues pruned to eliminate duplicates Z: 9 11.863 1.901 0.614 0.776 0.875 0.750 CB 1.224 Z: 13 21.742 2.047 0.645 0.809 0.917 0.750 CB 1.553 14 residues pruned to eliminate duplicates Z: 9 4.090 1.705 0.331 0.383 0.750 0.625 CB 0.962 9 residues pruned to eliminate duplicates Z: 8 10.589 1.855 0.285 0.746 0.857 0.857 O 1.572 8 residues pruned to eliminate duplicates Z: 6 2.532 1.853 -0.225 0.464 0.600 0.400 N 1.363 Z: 11 9.805 1.779 0.896 0.576 0.800 0.600 CB 1.068 11 residues pruned to eliminate duplicates Z: 21 13.238 1.950 0.267 0.537 0.850 0.600 CB 1.359 21 residues pruned to eliminate duplicates Z: 13 5.333 1.617 0.334 0.271 0.833 0.333 CB 1.111 13 residues pruned to eliminate duplicates Z: 16 12.329 1.773 0.442 0.545 1.000 0.800 CB 1.191 15 residues pruned to eliminate duplicates Z: 8 5.883 1.677 0.015 0.803 1.000 0.714 CB 1.002 Z: 19 12.504 1.705 0.558 0.494 0.889 0.611 CB 1.255 23 residues pruned to eliminate duplicates Z: 9 10.013 1.781 0.468 0.805 1.000 0.750 CB 1.038 6 residues pruned to eliminate duplicates Z: 8 3.183 1.755 -0.022 0.385 0.857 0.286 CB 0.924 Z: 9 12.022 1.757 0.370 0.861 1.000 1.000 CB 1.297 Z: 8 5.628 1.717 0.340 0.434 0.714 0.571 N 1.386 7 residues pruned to eliminate duplicates Z: 11 11.247 1.770 0.441 0.665 0.900 0.800 CB 1.330 10 residues pruned to eliminate duplicates Z: 10 11.192 1.709 0.421 0.826 0.889 0.778 CB 1.304 8 residues pruned to eliminate duplicates Z: 7 4.155 1.644 0.289 0.355 0.833 0.333 N 1.124 Z: 13 18.291 1.832 0.614 0.858 1.000 0.917 CB 1.315 15 residues pruned to eliminate duplicates Z: 12 9.049 1.680 0.312 0.716 0.818 0.636 CB 1.244 12 residues pruned to eliminate duplicates Z: 15 15.755 1.693 0.443 0.861 0.929 0.857 CB 1.363 14 residues pruned to eliminate duplicates Z: 12 11.854 1.848 0.393 0.817 0.909 0.455 CB 1.160 12 residues pruned to eliminate duplicates Z: 7 12.810 1.924 0.262 0.835 1.000 0.833 CB 1.614 7 residues pruned to eliminate duplicates Z: 11 12.680 1.847 0.839 0.717 0.800 0.600 CB 1.212 11 residues pruned to eliminate duplicates Z: 9 3.999 1.723 0.055 0.288 0.875 0.500 CB 1.127 Z: 14 12.842 1.870 0.575 0.629 0.846 0.769 CB 1.266 13 residues pruned to eliminate duplicates Z: 7 7.163 1.797 1.129 0.668 0.833 0.833 CB 0.785 Z: 9 9.311 1.771 0.719 0.900 1.000 0.875 CB 0.772 Z: 8 5.998 1.839 0.164 0.681 1.000 0.429 CB 0.897 Z: 6 6.950 1.941 0.529 0.486 0.800 0.600 N 1.328 Z: 7 8.782 1.720 0.417 0.553 1.000 0.667 N 1.397 Z: 13 21.456 2.023 0.717 0.771 0.917 0.667 CB 1.530 20 residues pruned to eliminate duplicates Z: 7 3.253 1.710 0.461 0.403 0.667 0.667 CB 0.884 Z: 8 3.159 1.579 0.100 0.356 0.857 0.571 CB 0.937 Z: 16 10.367 1.789 0.209 0.472 0.933 0.533 CB 1.365 Z: 9 4.766 1.877 0.308 0.347 0.625 0.250 O 1.296 Z: 12 11.095 1.784 0.594 0.639 0.818 0.727 CB 1.262 10 residues pruned to eliminate duplicates Z: 10 8.748 1.802 0.692 0.778 0.778 0.667 CB 0.962 10 residues pruned to eliminate duplicates Z: 6 4.456 1.767 0.679 0.850 0.600 0.600 CB 0.829 Z: 15 8.308 1.751 0.155 0.507 0.929 0.500 CB 1.175 14 residues pruned to eliminate duplicates Z: 10 13.073 1.894 0.627 0.842 1.000 0.667 CB 1.053 10 residues pruned to eliminate duplicates Z: 10 9.175 1.847 0.300 0.713 0.778 0.778 CB 1.350 10 residues pruned to eliminate duplicates Z: 7 7.570 1.916 0.695 0.405 0.833 0.667 O 1.262 Z: 17 12.851 1.905 0.378 0.601 0.938 0.688 CB 1.185 9 residues pruned to eliminate duplicates Z: 8 5.318 1.658 0.498 0.309 0.714 0.286 O 1.400 Z: 7 3.693 1.692 0.371 0.378 0.667 0.500 CB 1.111 Z: 7 3.763 1.653 0.139 0.850 1.000 0.833 CB 0.604 Z: 11 7.125 1.710 0.698 0.465 0.700 0.200 CB 1.149 Z: 12 6.195 1.693 0.721 0.586 0.818 0.636 CB 0.722 9 residues pruned to eliminate duplicates Z: 6 4.131 1.772 0.342 0.334 0.600 0.400 N 1.553 6 residues pruned to eliminate duplicates Z: 6 4.840 1.745 0.321 0.792 0.800 0.600 CB 0.908 6 residues pruned to eliminate duplicates Z: 9 12.603 1.928 0.402 0.681 0.875 0.875 N 1.595 9 residues pruned to eliminate duplicates Z: 8 7.645 2.064 0.095 0.616 1.000 0.571 CB 1.146 Z: 6 4.009 1.629 0.182 0.550 0.800 0.400 CB 1.108 Z: 8 12.065 1.988 0.645 0.589 0.857 0.857 CB 1.494 8 residues pruned to eliminate duplicates Z: 9 4.638 1.669 0.301 0.384 0.750 0.500 N 1.139 Z: 16 16.060 1.889 0.557 0.784 0.933 0.800 CB 1.176 16 residues pruned to eliminate duplicates Z: 9 14.031 1.922 1.187 0.670 0.875 0.625 CB 1.153 10 residues pruned to eliminate duplicates Z: 8 8.587 1.843 0.281 0.488 0.857 0.714 CB 1.624 9 residues pruned to eliminate duplicates Z: 9 12.098 1.973 0.750 0.694 0.875 0.500 CB 1.186 9 residues pruned to eliminate duplicates Z: 13 6.655 1.753 0.369 0.284 0.750 0.167 CB 1.361 13 residues pruned to eliminate duplicates 6 1.520 1.453 0.194 0.486 0.800 0.600 CB 0.496 ? Z: 21 17.977 2.042 0.651 0.589 0.800 0.650 CB 1.369 20 residues pruned to eliminate duplicates Z: 8 7.433 2.065 0.507 0.314 0.714 0.571 CB 1.553 Z: 11 6.049 1.594 0.122 0.629 0.800 0.500 CB 1.185 Z: 10 6.123 1.716 0.594 0.468 0.667 0.444 CB 1.157 8 residues pruned to eliminate duplicates Z: 9 3.659 1.585 0.288 0.306 0.750 0.500 CB 1.048 Z: 10 9.033 1.788 0.080 0.734 0.889 0.778 CB 1.421 10 residues pruned to eliminate duplicates Z: 9 3.697 1.465 0.936 0.197 0.625 0.125 CB 1.058 Z: 6 3.110 1.468 0.224 0.501 0.800 0.400 CB 0.967 7 residues pruned to eliminate duplicates Z: 6 3.708 1.830 0.620 0.645 0.800 0.600 CB 0.611 Z: 14 16.303 2.021 0.804 0.574 0.923 0.692 CB 1.251 23 residues pruned to eliminate duplicates Z: 7 4.055 1.411 0.572 0.297 0.833 0.667 CB 1.124 Z: 8 4.200 1.564 0.060 0.381 1.000 0.571 CB 1.086 6 residues pruned to eliminate duplicates Z: 7 11.445 1.764 0.844 0.874 1.000 1.000 CB 1.045 Z: 6 2.435 1.767 0.655 0.281 0.600 0.600 CB 0.794 Z: 14 3.745 1.531 0.042 0.346 0.846 0.308 CB 0.909 Z: 13 7.674 1.887 0.190 0.850 0.917 0.917 CB 0.797 6 residues pruned to eliminate duplicates Z: 10 6.626 1.758 0.213 0.682 0.667 0.556 O 1.315 10 residues pruned to eliminate duplicates Z: 8 3.531 1.568 0.147 0.458 0.714 0.571 CB 1.085 12 1.806 1.460 0.231 0.181 0.545 0.273 CB 0.815 ? Z: 11 7.135 1.790 0.502 0.694 0.700 0.400 CB 1.004 10 residues pruned to eliminate duplicates Z: 14 14.208 1.778 0.402 0.866 1.000 0.923 CB 1.157 14 residues pruned to eliminate duplicates Z: 7 6.455 2.035 0.542 0.877 1.000 1.000 CB 0.610 6 residues pruned to eliminate duplicates Z: 12 8.298 1.718 0.343 0.630 0.818 0.545 CB 1.173 11 residues pruned to eliminate duplicates Z: 7 3.342 1.666 0.347 0.523 0.667 0.333 CB 0.891 7 residues pruned to eliminate duplicates Z: 10 10.056 1.571 0.516 0.721 1.000 0.444 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 7.186 1.518 0.768 0.774 0.875 0.625 CB 0.849 9 residues pruned to eliminate duplicates Z: 7 8.402 1.867 0.235 0.891 1.000 1.000 CB 1.069 7 residues pruned to eliminate duplicates Z: 10 9.532 1.792 0.736 0.771 0.778 0.667 CB 1.033 10 residues pruned to eliminate duplicates Z: 6 3.269 1.627 0.915 0.300 0.400 0.400 O 1.467 Z: 7 5.115 1.738 0.384 0.604 0.833 0.667 CB 0.944 Z: 11 8.664 1.802 0.809 0.431 0.700 0.500 N 1.290 Z: 18 6.558 1.695 0.019 0.406 0.882 0.471 CB 1.152 18 residues pruned to eliminate duplicates Z: 10 15.657 1.876 0.802 0.712 0.889 0.889 N 1.433 10 residues pruned to eliminate duplicates Z: 8 2.607 1.552 0.281 0.257 0.571 0.429 CB 1.147 Z: 12 12.121 1.806 0.398 0.769 1.000 0.909 CB 1.141 12 residues pruned to eliminate duplicates Z: 6 3.613 1.775 0.066 0.349 0.800 0.400 CB 1.256 Z: 14 6.096 1.742 0.364 0.314 0.692 0.385 N 1.262 Z: 6 2.270 1.738 0.153 0.411 0.600 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 10 14.302 1.882 0.698 0.656 1.000 0.667 CB 1.290 11 residues pruned to eliminate duplicates Z: 6 3.540 1.922 0.304 0.325 0.600 0.400 N 1.276 6 residues pruned to eliminate duplicates Z: 7 7.434 1.839 -0.014 0.790 1.000 0.500 CB 1.297 Z: 11 9.969 1.527 0.645 0.699 0.900 0.500 N 1.163 10 residues pruned to eliminate duplicates Z: 11 9.965 1.473 0.940 0.772 0.800 0.600 CB 1.083 11 residues pruned to eliminate duplicates Z: 6 2.147 1.394 0.549 0.646 0.800 0.400 CB 0.485 6 1.919 1.673 -0.176 0.466 1.000 0.600 CB 0.644 ? Z: 10 13.956 1.753 0.428 0.818 1.000 0.778 N 1.410 10 residues pruned to eliminate duplicates Z: 6 3.680 1.438 0.645 0.480 0.600 0.600 CB 1.184 Z: 11 8.540 1.598 0.720 0.794 0.800 0.600 CB 0.949 11 residues pruned to eliminate duplicates Z: 14 8.409 1.881 0.742 0.471 0.692 0.385 CB 1.058 14 residues pruned to eliminate duplicates Z: 15 12.859 1.785 0.646 0.649 0.857 0.786 CB 1.188 11 residues pruned to eliminate duplicates Z: 16 6.347 1.747 0.322 0.383 0.667 0.333 CB 1.205 8 residues pruned to eliminate duplicates Z: 8 9.131 1.539 0.296 0.842 1.000 1.000 CB 1.289 Z: 6 5.148 2.009 0.633 0.600 0.400 0.400 CB 1.594 6 residues pruned to eliminate duplicates Z: 10 10.920 1.675 0.596 0.859 1.000 0.778 CB 1.002 9 residues pruned to eliminate duplicates Z: 10 8.933 1.799 0.648 0.605 0.778 0.444 CB 1.169 10 residues pruned to eliminate duplicates Z: 24 12.840 1.867 0.373 0.461 0.826 0.391 CB 1.316 24 residues pruned to eliminate duplicates Z: 7 4.229 1.687 0.184 0.285 0.833 0.667 CB 1.321 Z: 8 4.552 1.627 0.139 0.550 0.857 0.571 CB 1.032 Z: 8 2.697 1.555 0.345 0.488 0.429 0.286 N 1.151 Z: 9 6.224 1.766 1.118 0.382 0.625 0.375 CB 1.068 6 residues pruned to eliminate duplicates Z: 11 6.951 1.609 0.741 0.467 0.700 0.500 N 1.159 Z: 10 4.118 1.733 0.051 0.259 0.889 0.222 CB 1.117 Z: 13 3.526 1.409 0.355 0.240 0.583 0.167 CB 1.235 5 residues pruned to eliminate duplicates Z: 11 6.528 1.541 0.215 0.774 1.000 0.800 CB 0.866 11 residues pruned to eliminate duplicates Z: 9 8.489 1.819 0.734 0.763 0.750 0.250 CB 1.005 9 residues pruned to eliminate duplicates Z: 10 2.984 1.608 0.406 0.404 0.556 0.556 CB 0.876 10 residues pruned to eliminate duplicates Z: 6 2.358 1.622 0.398 0.453 0.600 0.600 CB 0.813 6 residues pruned to eliminate duplicates Z: 9 7.255 1.603 0.519 0.384 0.875 0.750 N 1.362 9 residues pruned to eliminate duplicates Z: 11 4.625 1.629 0.528 0.398 0.900 0.500 CB 0.727 Z: 6 2.673 1.375 0.289 0.483 0.800 0.800 CB 0.858 Z: 6 2.489 1.473 -0.033 0.335 0.800 0.400 N 1.171 Z: 13 15.128 1.814 0.329 0.872 1.000 0.833 CB 1.319 13 residues pruned to eliminate duplicates Z: 6 3.118 1.683 0.116 0.766 0.800 0.800 CB 0.733 6 1.621 1.271 0.535 0.282 0.600 0.600 N 0.792 ? Z: 6 2.398 1.940 0.037 0.385 0.600 0.400 CB 1.003 Z: 6 8.030 1.738 0.781 0.821 0.800 0.800 CB 1.097 Z: 6 2.929 1.255 0.359 0.610 0.800 0.600 CB 0.865 Z: 8 8.069 1.607 1.269 0.657 0.714 0.429 CB 1.012 Z: 6 2.035 1.637 -0.259 0.344 1.000 0.600 CB 0.889 6 residues pruned to eliminate duplicates Z: 6 2.422 1.708 0.103 0.119 0.600 0.600 O 1.548 6 residues pruned to eliminate duplicates Z: 8 4.554 1.729 0.426 0.510 0.714 0.714 CB 0.968 5 residues pruned to eliminate duplicates Z: 14 6.518 1.797 0.754 0.486 0.692 0.538 CB 0.840 Z: 14 13.155 1.822 0.284 0.750 0.923 0.769 CB 1.352 14 residues pruned to eliminate duplicates Z: 6 4.158 1.512 0.485 0.295 0.800 0.600 C 1.303 Z: 12 8.538 1.960 -0.014 0.510 1.000 0.545 CB 1.318 12 residues pruned to eliminate duplicates Z: 7 7.507 1.738 0.631 0.581 0.833 0.667 O 1.201 7 residues pruned to eliminate duplicates Z: 6 2.940 1.598 -0.088 0.647 1.000 0.800 CB 0.787 Z: 9 2.994 1.521 0.046 0.414 0.625 0.625 N 1.165 9 residues pruned to eliminate duplicates Z: 17 5.643 1.687 0.475 0.166 0.875 0.438 CB 0.973 16 residues pruned to eliminate duplicates 7 1.425 1.592 0.106 0.384 0.667 0.667 CB 0.561 ? Z: 7 6.116 1.829 0.445 0.673 1.000 1.000 CB 0.805 7 residues pruned to eliminate duplicates 6 1.741 1.453 0.049 0.256 0.600 0.200 CB 1.127 ? Z: 7 6.329 1.538 0.579 0.657 1.000 0.500 CB 0.919 Z: 14 17.541 1.901 0.532 0.839 0.923 0.769 CB 1.352 15 residues pruned to eliminate duplicates Z: 13 18.808 1.843 0.696 0.852 1.000 0.750 CB 1.285 13 residues pruned to eliminate duplicates Z: 11 6.913 1.654 0.192 0.757 0.700 0.300 O 1.260 11 residues pruned to eliminate duplicates Z: 7 7.290 1.594 0.930 0.789 0.667 0.667 CB 1.125 Z: 8 5.010 1.589 0.379 0.672 0.714 0.429 CB 1.033 7 1.844 1.326 0.492 0.546 0.667 0.667 CB 0.546 ? Z: 17 9.493 1.834 0.322 0.455 0.875 0.562 CB 1.171 17 residues pruned to eliminate duplicates Z: 7 5.531 1.640 0.325 0.529 0.833 0.500 N 1.212 10 residues pruned to eliminate duplicates Z: 6 5.011 1.433 0.541 0.371 1.000 0.800 O 1.166 Z: 8 5.644 1.570 0.424 0.735 0.714 0.286 CB 1.082 8 residues pruned to eliminate duplicates Z: 6 2.594 1.350 0.504 0.292 0.800 0.800 CB 0.902 6 1.842 1.653 0.030 0.288 0.800 0.600 CB 0.767 ? Z: 10 3.345 1.607 0.363 0.220 0.667 0.111 N 1.061 Z: 12 6.219 1.587 0.472 0.615 0.909 0.818 CB 0.792 Z: 9 4.433 1.691 0.372 0.552 1.000 0.625 CB 0.642 Z: 9 2.884 1.611 0.767 0.215 0.500 0.250 CB 1.002 Z: 8 3.672 1.827 0.225 0.488 0.714 0.571 CB 0.879 Z: 7 5.268 1.611 1.031 0.258 0.833 0.333 CB 1.041 Z: 6 3.015 1.745 0.299 0.261 0.800 0.400 CB 0.977 6 residues pruned to eliminate duplicates Z: 8 8.985 1.811 0.380 0.857 0.857 0.571 CB 1.169 6 residues pruned to eliminate duplicates Z: 6 2.666 1.384 0.255 0.364 0.800 0.400 CB 0.993 5 residues pruned to eliminate duplicates Z: 6 3.938 1.978 0.046 0.656 1.000 0.400 CB 0.736 Z: 8 3.393 1.493 0.153 0.418 1.000 0.714 CB 0.811 6 residues pruned to eliminate duplicates Z: 10 4.507 1.766 0.282 0.344 0.667 0.444 CB 1.180 6 residues pruned to eliminate duplicates Z: 9 6.228 1.706 0.243 0.514 0.750 0.500 CB 1.365 9 residues pruned to eliminate duplicates Z: 6 6.023 1.550 0.530 0.754 0.800 0.600 O 1.132 6 residues pruned to eliminate duplicates Z: 8 3.916 1.552 0.285 0.540 0.714 0.571 CB 1.000 8 residues pruned to eliminate duplicates 6 1.412 1.686 0.143 0.292 0.400 0.400 CB 1.034 ? Z: 6 2.660 1.784 -0.182 0.320 1.000 0.400 CB 0.994 Z: 7 4.876 1.687 0.199 0.417 1.000 0.500 CB 1.074 Z: 6 2.824 0.925 1.108 0.705 1.000 0.800 C 0.537 Z: 10 7.343 1.856 0.189 0.525 1.000 0.667 CB 1.082 8 residues pruned to eliminate duplicates Z: 6 5.410 1.753 0.796 0.408 0.600 0.400 CB 1.411 Z: 6 5.163 1.727 0.390 0.589 0.800 0.400 N 1.104 6 residues pruned to eliminate duplicates Z: 7 5.984 1.699 0.327 0.461 0.833 0.667 CB 1.354 Z: 6 3.099 1.379 0.329 0.481 0.800 0.600 N 0.963 Z: 7 5.286 1.589 0.181 0.398 1.000 0.500 CB 1.281 Z: 7 3.557 1.389 0.575 0.197 0.833 0.167 O 1.142 Z: 19 11.181 1.947 0.310 0.516 0.778 0.500 CB 1.308 19 residues pruned to eliminate duplicates Z: 9 6.598 1.904 0.796 0.330 0.750 0.500 CB 1.096 Z: 8 5.377 1.691 0.159 0.805 0.857 0.857 CB 0.927 7 residues pruned to eliminate duplicates Z: 6 2.557 1.256 0.682 0.395 0.600 0.600 O 1.008 Z: 6 2.255 1.528 0.004 0.415 0.800 0.600 CB 0.898 6 residues pruned to eliminate duplicates Z: 13 11.835 1.749 0.375 0.890 0.917 0.750 CB 1.114 10 residues pruned to eliminate duplicates Z: 6 3.630 1.420 0.332 0.434 0.800 0.600 CB 1.148 Z: 8 3.705 1.591 0.494 0.373 0.714 0.429 CB 0.944 Z: 10 12.860 1.729 0.429 0.805 0.889 0.889 N 1.495 10 residues pruned to eliminate duplicates Z: 13 8.895 1.514 0.230 0.764 0.917 0.750 O 1.191 Z: 11 3.327 1.551 0.613 0.372 0.700 0.400 CB 0.689 Z: 11 3.265 1.452 0.289 0.278 0.800 0.200 CB 0.887 Z: 7 2.586 1.289 0.499 0.232 0.833 0.500 N 0.895 Z: 6 9.659 1.629 0.573 0.733 1.000 0.800 N 1.367 Z: 7 4.961 1.946 0.289 0.577 0.833 0.833 CB 0.899 7 residues pruned to eliminate duplicates Z: 8 3.721 1.517 0.173 0.365 0.857 0.429 O 1.067 Z: 11 14.116 1.629 0.479 0.852 1.000 0.900 CB 1.370 10 residues pruned to eliminate duplicates 6 1.114 1.210 0.511 0.433 0.600 0.600 O 0.487 ? Z: 9 2.694 1.361 -0.083 0.503 1.000 0.625 CB 0.760 Z: 8 6.219 1.739 0.655 0.506 0.857 0.286 CB 0.947 Z: 11 3.098 1.521 0.092 0.144 0.800 0.300 N 1.144 Z: 6 7.356 1.894 0.027 0.724 1.000 0.400 CB 1.382 Z: 6 4.927 1.563 0.433 0.761 1.000 0.800 CB 0.780 Z: 7 5.288 1.255 0.642 0.713 1.000 0.667 CB 0.863 Z: 6 2.920 1.335 0.430 0.291 0.800 0.600 O 1.080 Z: 11 5.398 1.753 0.159 0.312 0.900 0.600 CB 1.149 9 residues pruned to eliminate duplicates Z: 7 12.350 1.750 0.568 0.797 1.000 0.833 CB 1.417 7 residues pruned to eliminate duplicates Z: 10 8.432 1.879 0.526 0.586 0.778 0.333 CB 1.160 10 residues pruned to eliminate duplicates Z: 6 4.615 1.779 0.569 0.411 0.600 0.000 O 1.353 Z: 6 4.371 1.469 1.038 0.428 0.600 0.400 N 1.173 Z: 6 2.606 1.439 0.732 0.219 0.600 0.200 CB 1.084 Z: 7 3.825 1.511 0.282 0.308 0.833 0.333 O 1.198 Z: 8 2.600 1.627 0.216 0.603 1.000 0.571 CB 0.451 Z: 13 2.859 1.350 0.357 0.251 0.833 0.417 CB 0.719 6 residues pruned to eliminate duplicates Z: 18 12.844 1.814 0.545 0.603 0.941 0.706 CB 1.071 18 residues pruned to eliminate duplicates Z: 10 5.467 1.565 0.177 0.419 1.000 0.556 N 1.077 10 residues pruned to eliminate duplicates Z: 18 12.468 1.749 0.814 0.501 0.824 0.706 CB 1.156 14 residues pruned to eliminate duplicates Z: 7 3.398 1.940 0.068 0.406 0.667 0.333 CB 1.108 Z: 16 7.643 1.776 0.447 0.245 0.867 0.400 CB 1.189 7 1.847 1.383 0.268 0.242 0.667 0.500 O 0.869 ? 6 1.823 1.429 0.184 0.452 0.800 0.400 CB 0.633 ? Z: 9 5.885 1.481 0.645 0.527 0.750 0.500 CB 1.108 9 residues pruned to eliminate duplicates Z: 6 6.131 1.366 0.898 0.806 1.000 1.000 CB 0.810 Z: 6 4.574 1.265 0.241 0.780 1.000 0.600 N 1.018 Z: 6 3.239 1.469 0.599 0.421 0.800 0.600 CB 0.837 Z: 6 9.839 1.826 0.438 0.729 1.000 0.800 CB 1.364 6 residues pruned to eliminate duplicates Z: 11 6.174 1.842 0.723 0.174 0.700 0.400 CB 1.304 Z: 17 8.200 1.803 0.396 0.393 0.812 0.562 CB 1.123 17 residues pruned to eliminate duplicates 6 1.677 1.060 0.174 0.844 0.800 0.800 CB 0.560 ? Z: 9 3.054 1.724 0.198 0.242 0.625 0.500 CB 1.128 Z: 26 9.807 1.755 0.404 0.423 0.840 0.560 CB 1.027 26 residues pruned to eliminate duplicates Z: 10 6.179 1.629 0.625 0.542 0.667 0.333 CB 1.120 10 residues pruned to eliminate duplicates Z: 8 4.755 1.486 0.309 0.688 0.857 0.714 CB 0.907 8 residues pruned to eliminate duplicates Z: 8 6.274 1.704 0.625 0.890 1.000 1.000 CB 0.616 8 residues pruned to eliminate duplicates Z: 11 4.385 1.407 0.471 0.414 0.900 0.600 N 0.815 11 residues pruned to eliminate duplicates Z: 6 5.501 1.856 0.998 0.664 0.800 0.400 CB 0.712 6 residues pruned to eliminate duplicates Z: 27 15.523 1.937 0.452 0.482 0.808 0.615 CB 1.364 44 residues pruned to eliminate duplicates Z: 6 2.200 1.397 0.271 0.604 0.800 0.600 O 0.627 Z: 10 2.478 1.602 -0.050 0.262 0.556 0.333 CB 1.282 Z: 6 3.428 1.555 0.289 0.298 1.000 0.800 N 0.958 6 residues pruned to eliminate duplicates Z: 12 2.931 1.662 0.242 0.350 0.818 0.455 CB 0.616 Z: 7 2.503 1.289 0.135 0.404 0.833 0.500 O 0.928 Z: 8 2.897 1.392 0.597 0.214 0.857 0.286 CB 0.804 Z: 11 3.580 1.586 0.248 0.253 0.700 0.400 CB 1.085 7 residues pruned to eliminate duplicates Z: 11 5.730 1.697 0.350 0.469 0.900 0.200 CB 0.907 Z: 9 2.568 1.676 -0.176 0.337 0.750 0.500 CB 1.047 Z: 6 4.364 1.725 0.329 0.490 0.600 0.400 CB 1.433 Z: 7 3.299 1.620 0.149 0.435 0.833 0.667 O 0.929 Z: 9 8.562 2.137 0.342 0.452 0.750 0.500 CB 1.480 19 residues pruned to eliminate duplicates Z: 8 6.222 1.783 0.586 0.452 0.571 0.429 N 1.530 8 residues pruned to eliminate duplicates Z: 11 3.830 1.506 0.832 0.475 0.500 0.500 CB 0.900 Z: 6 2.338 1.386 0.411 0.384 0.600 0.600 O 1.008 Z: 17 8.239 1.737 0.374 0.395 0.812 0.562 CB 1.186 17 residues pruned to eliminate duplicates Z: 6 2.178 1.214 0.759 0.322 0.600 0.600 CB 0.925 Z: 8 3.210 1.573 0.197 0.400 0.714 0.286 CB 1.002 8 residues pruned to eliminate duplicates Z: 6 5.043 1.343 0.563 0.547 1.000 0.600 O 1.026 Z: 8 11.954 1.714 0.584 0.821 0.857 0.857 N 1.469 8 residues pruned to eliminate duplicates Z: 7 2.630 1.196 0.076 0.476 1.000 0.667 CB 0.855 Z: 12 12.881 1.783 0.784 0.677 0.818 0.364 N 1.269 12 residues pruned to eliminate duplicates 6 1.992 1.433 1.098 0.297 0.400 0.400 CB 0.930 ? Z: 8 5.020 1.210 0.818 0.437 1.000 0.571 CB 0.921 6 1.710 1.359 0.791 0.284 0.600 0.400 CB 0.668 ? Z: 10 2.613 1.605 0.306 0.161 0.556 0.333 N 1.132 11 residues pruned to eliminate duplicates Z: 6 3.568 1.449 0.447 0.467 0.800 0.600 CB 0.984 Z: 17 7.606 1.716 0.591 0.426 0.875 0.250 CB 0.859 Z: 7 2.165 1.252 0.476 0.236 0.667 0.333 CB 0.975 Z: 6 3.339 1.518 0.901 0.404 0.800 0.600 CB 0.716 6 1.813 1.370 0.371 0.392 0.600 0.400 CB 0.806 ? Z: 6 2.473 1.381 0.361 0.148 0.800 0.200 N 1.135 Z: 8 9.992 1.795 0.948 0.831 0.857 0.857 CB 0.946 8 residues pruned to eliminate duplicates Z: 12 6.844 1.907 0.113 0.708 0.818 0.727 CB 0.984 16 residues pruned to eliminate duplicates Z: 9 3.791 1.475 0.292 0.319 0.750 0.625 O 1.145 Z: 6 3.630 1.452 0.377 0.504 0.800 0.400 CA 1.011 6 1.885 1.354 0.245 0.309 0.600 0.400 N 1.030 ? Z: 6 2.874 1.384 -0.032 0.407 1.000 0.400 N 1.058 Z: 9 4.444 1.516 0.806 0.287 0.750 0.250 CB 0.972 9 residues pruned to eliminate duplicates Z: 7 9.987 1.646 0.697 0.720 0.833 0.833 N 1.436 7 residues pruned to eliminate duplicates Z: 8 2.076 1.198 0.169 0.316 0.857 0.571 CB 0.801 Z: 11 4.013 1.573 0.146 0.786 0.900 0.700 CB 0.608 5 residues pruned to eliminate duplicates Z: 7 4.414 1.759 0.467 0.236 0.833 0.667 CB 1.139 6 residues pruned to eliminate duplicates Z: 10 4.854 1.627 0.220 0.515 0.667 0.333 N 1.204 Z: 10 6.640 1.670 0.158 0.711 0.889 0.667 CB 1.063 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 14.237 2.140 0.708 0.487 0.750 0.625 CB 1.860 Z: 6 5.640 1.719 0.926 0.240 0.800 0.400 N 1.287 Z: 6 6.449 1.692 0.671 0.448 1.000 0.600 N 1.076 11 residues pruned to eliminate duplicates Z: 9 12.055 1.873 0.495 0.751 0.875 0.750 CB 1.391 9 residues pruned to eliminate duplicates Z: 9 13.841 1.981 0.597 0.675 0.875 0.750 CB 1.505 9 residues pruned to eliminate duplicates Z: 9 11.481 1.922 0.327 0.679 0.875 0.750 O 1.544 9 residues pruned to eliminate duplicates Z: 8 12.547 1.952 0.513 0.666 0.857 0.571 CB 1.607 8 residues pruned to eliminate duplicates Z: 10 10.863 1.750 0.538 0.682 0.889 0.667 O 1.282 9 residues pruned to eliminate duplicates Z: 9 12.331 1.916 0.357 0.765 0.875 0.750 O 1.515 10 residues pruned to eliminate duplicates Z: 9 10.834 1.946 0.616 0.851 0.875 0.875 CB 1.030 9 residues pruned to eliminate duplicates Z: 18 8.677 1.814 0.316 0.507 0.824 0.529 CB 1.063 18 residues pruned to eliminate duplicates Z: 22 10.625 1.745 0.359 0.497 0.857 0.619 CB 1.144 20 residues pruned to eliminate duplicates Z: 9 14.252 1.897 0.579 0.821 1.000 0.750 CB 1.274 9 residues pruned to eliminate duplicates Z: 18 12.830 2.041 0.261 0.630 0.824 0.529 CB 1.299 18 residues pruned to eliminate duplicates Z: 22 11.514 1.937 0.317 0.518 0.810 0.619 CB 1.195 22 residues pruned to eliminate duplicates Z: 17 12.758 2.086 0.321 0.590 0.812 0.500 CB 1.307 17 residues pruned to eliminate duplicates Z: 19 12.748 1.967 0.319 0.602 0.833 0.556 CB 1.261 18 residues pruned to eliminate duplicates Z: 6 5.290 1.721 0.101 0.400 1.000 0.400 N 1.386 6 residues pruned to eliminate duplicates Z: 18 11.784 1.950 0.412 0.522 0.765 0.471 CB 1.327 18 residues pruned to eliminate duplicates Z: 11 4.522 1.571 0.291 0.346 0.800 0.500 CB 1.042 6 1.534 1.377 0.417 0.130 0.800 0.400 CB 0.698 ? Z: 6 7.078 1.653 0.674 0.350 1.000 0.600 CB 1.345 8 residues pruned to eliminate duplicates Z: 7 8.417 1.639 0.717 0.521 1.000 0.833 N 1.197 7 residues pruned to eliminate duplicates Z: 6 7.088 1.844 0.370 0.479 0.800 0.600 N 1.602 6 residues pruned to eliminate duplicates Z: 8 7.391 1.837 0.593 0.342 0.714 0.286 O 1.586 8 residues pruned to eliminate duplicates Z: 17 13.424 1.670 0.500 0.839 0.938 0.938 CB 1.067 16 residues pruned to eliminate duplicates Z: 10 9.905 1.747 0.181 0.908 1.000 0.778 CB 1.137 9 residues pruned to eliminate duplicates Z: 11 16.718 1.837 0.558 0.805 1.000 0.700 CB 1.416 11 residues pruned to eliminate duplicates Z: 15 14.147 1.782 0.341 0.792 1.000 0.786 CB 1.225 15 residues pruned to eliminate duplicates Z: 16 14.314 1.810 0.378 0.669 1.000 0.800 CB 1.268 16 residues pruned to eliminate duplicates Z: 8 6.792 1.698 0.339 0.738 0.857 0.714 N 1.064 10 residues pruned to eliminate duplicates Z: 17 16.902 1.694 0.489 0.898 1.000 0.875 CB 1.198 14 residues pruned to eliminate duplicates Z: 12 14.851 1.845 0.538 0.820 0.818 0.636 CB 1.461 12 residues pruned to eliminate duplicates Z: 16 15.907 1.802 0.576 0.771 0.933 0.667 CB 1.219 18 residues pruned to eliminate duplicates Z: 14 17.534 1.815 0.488 0.856 1.000 0.769 CB 1.328 15 residues pruned to eliminate duplicates Z: 15 16.778 1.812 0.545 0.867 1.000 0.786 CB 1.172 15 residues pruned to eliminate duplicates Z: 18 17.601 1.748 0.568 0.705 0.941 0.765 CB 1.373 16 residues pruned to eliminate duplicates Z: 17 17.064 1.701 0.614 0.863 1.000 0.812 CB 1.140 17 residues pruned to eliminate duplicates Z: 6 4.092 1.693 0.415 0.490 0.800 0.400 CB 0.964 Z: 6 6.269 1.356 1.097 0.533 1.000 0.800 CB 0.955 Z: 6 2.937 1.444 0.660 0.275 0.600 0.000 CB 1.178 Z: 6 3.460 1.673 0.322 0.384 1.000 0.400 CB 0.791 6 residues pruned to eliminate duplicates Z: 6 8.039 1.851 0.480 0.653 0.800 0.600 CB 1.422 6 residues pruned to eliminate duplicates Z: 7 7.602 1.764 0.508 0.638 0.833 0.333 CB 1.231 7 residues pruned to eliminate duplicates Z: 8 8.458 1.782 0.745 0.807 0.857 0.571 CB 0.918 8 residues pruned to eliminate duplicates Z: 6 3.785 1.380 0.489 0.474 0.800 0.000 O 1.057 4 residues pruned to eliminate duplicates Z: 8 4.394 1.770 0.411 0.699 0.714 0.714 CB 0.777 8 residues pruned to eliminate duplicates Z: 21 7.854 1.634 0.106 0.444 0.950 0.650 CB 1.083 19 residues pruned to eliminate duplicates Z: 7 9.018 1.941 0.227 0.680 1.000 0.667 CB 1.310 10 residues pruned to eliminate duplicates Z: 6 7.886 1.695 0.525 0.497 1.000 0.800 O 1.368 6 residues pruned to eliminate duplicates Z: 13 9.843 1.921 0.104 0.521 1.000 0.583 CB 1.313 13 residues pruned to eliminate duplicates Z: 17 8.916 1.714 0.351 0.486 0.875 0.688 CB 1.116 14 residues pruned to eliminate duplicates Z: 9 6.747 1.559 0.256 0.600 0.875 0.625 CB 1.266 9 residues pruned to eliminate duplicates Z: 15 9.610 1.873 0.140 0.467 1.000 0.643 CB 1.244 16 residues pruned to eliminate duplicates Z: 10 13.137 1.637 0.597 0.701 1.000 0.667 O 1.395 11 residues pruned to eliminate duplicates Z: 11 11.994 1.559 0.665 0.748 0.900 0.600 O 1.300 12 residues pruned to eliminate duplicates Z: 10 14.244 1.761 0.583 0.711 1.000 0.444 CB 1.406 9 residues pruned to eliminate duplicates Z: 14 11.007 1.486 0.600 0.764 0.923 0.385 CB 1.101 14 residues pruned to eliminate duplicates Z: 12 9.236 1.618 0.456 0.581 0.909 0.455 N 1.203 12 residues pruned to eliminate duplicates Z: 11 8.424 1.614 0.561 0.646 0.700 0.600 N 1.317 11 residues pruned to eliminate duplicates Z: 15 9.968 1.659 0.614 0.389 0.786 0.500 CB 1.424 15 residues pruned to eliminate duplicates Z: 8 8.414 1.852 0.444 0.710 0.714 0.714 N 1.376 8 residues pruned to eliminate duplicates Z: 6 5.440 1.647 0.393 0.559 0.800 0.600 N 1.251 6 residues pruned to eliminate duplicates Z: 6 6.188 1.814 0.297 0.487 0.800 0.600 N 1.490 6 residues pruned to eliminate duplicates Z: 6 3.003 1.350 0.483 0.286 0.800 0.400 N 1.067 4 residues pruned to eliminate duplicates Z: 7 5.880 1.542 0.912 0.284 1.000 0.667 N 1.039 Z: 6 2.924 1.437 0.819 0.338 0.800 0.400 CB 0.746 6 residues pruned to eliminate duplicates Z: 7 2.534 1.803 0.156 0.193 0.667 0.333 CB 1.074 7 residues pruned to eliminate duplicates Z: 7 2.772 1.636 0.681 0.140 0.500 0.000 CB 1.285 Z: 6 7.666 1.549 1.101 0.589 0.800 0.800 CB 1.210 5 residues pruned to eliminate duplicates Z: 6 7.692 1.778 0.197 0.613 1.000 0.600 N 1.452 Z: 8 6.861 1.903 0.315 0.636 0.857 0.571 CB 1.065 8 residues pruned to eliminate duplicates Z: 9 4.783 1.719 0.322 0.547 0.625 0.375 N 1.136 9 residues pruned to eliminate duplicates Z: 13 3.971 1.710 0.354 0.236 0.583 0.167 N 1.154 13 residues pruned to eliminate duplicates Z: 9 5.474 1.797 0.660 0.329 0.625 0.375 CB 1.253 9 residues pruned to eliminate duplicates Z: 8 6.661 2.040 0.690 0.420 0.571 0.143 N 1.389 8 residues pruned to eliminate duplicates Z: 10 6.291 1.917 0.495 0.422 0.556 0.444 N 1.429 9 residues pruned to eliminate duplicates Z: 11 13.163 1.914 0.587 0.670 0.800 0.600 CB 1.464 13 residues pruned to eliminate duplicates Z: 13 12.609 1.657 0.467 0.763 0.917 0.583 CB 1.292 12 residues pruned to eliminate duplicates Z: 6 4.547 1.439 0.584 0.426 1.000 0.400 O 0.963 6 residues pruned to eliminate duplicates Z: 7 6.080 1.864 0.117 0.628 1.000 0.833 CB 1.057 7 residues pruned to eliminate duplicates Z: 6 4.203 1.926 0.299 0.416 0.800 0.000 CB 1.025 6 residues pruned to eliminate duplicates Z: 7 4.835 1.925 0.664 0.485 0.500 0.500 CB 1.252 7 1.978 1.712 0.704 0.525 0.333 0.167 CB 0.810 ? Z: 9 7.766 1.748 0.866 0.562 0.625 0.375 CB 1.268 7 residues pruned to eliminate duplicates Z: 9 8.858 1.588 0.968 0.594 0.875 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 9 3.557 1.544 0.725 0.603 0.500 0.375 CB 0.856 9 residues pruned to eliminate duplicates Z: 8 3.806 1.663 0.509 0.609 0.571 0.429 CB 0.904 8 residues pruned to eliminate duplicates Z: 8 4.751 1.693 0.475 0.456 0.857 0.571 CB 0.878 9 residues pruned to eliminate duplicates Z: 6 2.223 1.382 0.815 0.276 0.600 0.200 CA 0.852 13 residues pruned to eliminate duplicates Z: 6 4.312 1.444 0.687 0.365 1.000 0.200 N 0.915 6 residues pruned to eliminate duplicates Z: 6 5.627 1.638 0.716 0.400 0.800 0.600 CA 1.243 15 residues pruned to eliminate duplicates Z: 6 11.435 1.857 0.607 0.491 1.000 0.600 CA 1.729 8 residues pruned to eliminate duplicates Z: 6 20.362 2.047 0.840 0.843 1.000 0.800 CB 1.800 9 residues pruned to eliminate duplicates Z: 7 10.946 1.881 0.533 0.722 0.833 0.500 O 1.521 7 residues pruned to eliminate duplicates Z: 8 13.301 1.856 0.974 0.558 0.857 0.429 N 1.514 8 residues pruned to eliminate duplicates Z: 14 13.991 1.773 0.528 0.597 0.923 0.538 CB 1.415 24 residues pruned to eliminate duplicates Z: 10 11.109 1.756 0.779 0.747 0.778 0.556 N 1.222 10 residues pruned to eliminate duplicates Z: 10 13.217 1.932 0.644 0.706 0.889 0.667 CB 1.293 10 residues pruned to eliminate duplicates Z: 15 14.058 1.816 0.552 0.588 0.857 0.643 CB 1.429 15 residues pruned to eliminate duplicates Z: 10 12.750 1.964 0.718 0.556 0.778 0.667 CB 1.534 10 residues pruned to eliminate duplicates Z: 13 7.914 1.670 0.512 0.571 0.750 0.583 CB 1.126 13 residues pruned to eliminate duplicates Z: 8 6.984 1.840 0.559 0.689 0.714 0.571 CB 1.083 8 residues pruned to eliminate duplicates Z: 12 5.681 1.637 0.328 0.372 0.818 0.545 CB 1.104 12 residues pruned to eliminate duplicates Z: 10 8.635 1.771 0.674 0.500 0.778 0.667 CB 1.248 8 residues pruned to eliminate duplicates Z: 11 10.539 1.654 0.388 0.644 0.900 0.400 O 1.410 13 residues pruned to eliminate duplicates Z: 11 8.840 1.665 0.162 0.638 0.900 0.600 O 1.411 11 residues pruned to eliminate duplicates Z: 14 6.651 1.656 0.128 0.464 0.769 0.462 O 1.331 14 residues pruned to eliminate duplicates Z: 12 9.626 1.722 0.373 0.561 0.818 0.545 CB 1.415 12 residues pruned to eliminate duplicates Z: 22 14.399 1.880 0.751 0.503 0.857 0.619 CB 1.111 21 residues pruned to eliminate duplicates 6 1.449 1.173 0.487 0.438 1.000 0.800 CB 0.396 ? Z: 8 6.492 1.519 1.268 0.364 0.857 0.286 CB 0.961 8 residues pruned to eliminate duplicates Z: 9 5.833 1.952 0.116 0.464 0.875 0.750 CB 1.122 9 residues pruned to eliminate duplicates Z: 6 5.723 1.496 0.253 0.621 1.000 0.400 CB 1.218 Z: 6 7.017 1.522 0.455 0.604 1.000 0.800 O 1.283 6 residues pruned to eliminate duplicates Z: 8 6.684 1.366 0.433 0.759 1.000 0.857 CB 1.025 6 residues pruned to eliminate duplicates Z: 11 14.440 1.709 0.684 0.876 1.000 0.600 CB 1.153 12 residues pruned to eliminate duplicates Z: 9 14.320 1.817 1.041 0.839 1.000 0.875 CB 1.019 9 residues pruned to eliminate duplicates Z: 10 10.585 1.671 0.709 0.534 1.000 0.444 CB 1.195 10 residues pruned to eliminate duplicates Z: 10 11.979 1.736 0.700 0.697 1.000 0.889 CB 1.130 10 residues pruned to eliminate duplicates Z: 12 10.199 1.548 0.768 0.710 1.000 0.727 N 0.929 12 residues pruned to eliminate duplicates Z: 9 13.213 1.829 0.907 0.851 0.875 0.875 CB 1.133 9 residues pruned to eliminate duplicates Z: 10 9.055 1.576 0.671 0.747 0.889 0.889 CB 1.034 10 residues pruned to eliminate duplicates Z: 10 6.856 1.890 0.034 0.456 0.889 0.333 CB 1.377 Z: 9 7.335 1.543 0.574 0.672 1.000 0.375 N 0.911 19 residues pruned to eliminate duplicates Z: 23 10.706 1.817 0.176 0.281 0.909 0.500 N 1.506 35 residues pruned to eliminate duplicates Z: 10 9.393 1.966 0.317 0.486 0.778 0.444 O 1.576 10 residues pruned to eliminate duplicates Z: 20 12.187 1.880 0.259 0.404 0.895 0.526 N 1.461 20 residues pruned to eliminate duplicates Z: 15 7.748 1.935 0.220 0.261 0.786 0.286 N 1.466 15 residues pruned to eliminate duplicates Z: 18 12.085 1.879 0.240 0.491 0.882 0.412 CB 1.439 18 residues pruned to eliminate duplicates Z: 11 10.408 1.773 0.356 0.486 0.900 0.300 O 1.542 11 residues pruned to eliminate duplicates Z: 13 9.866 1.960 0.183 0.408 0.917 0.417 N 1.476 18 residues pruned to eliminate duplicates Z: 14 9.474 1.905 0.188 0.528 0.769 0.538 N 1.467 14 residues pruned to eliminate duplicates Z: 21 13.356 1.873 0.259 0.522 0.850 0.400 N 1.458 17 residues pruned to eliminate duplicates Z: 6 5.841 1.513 0.549 0.591 1.000 0.400 CB 1.022 4 residues pruned to eliminate duplicates Z: 6 4.041 1.537 0.486 0.482 1.000 0.400 CB 0.806 6 residues pruned to eliminate duplicates Z: 14 11.212 1.961 0.323 0.541 0.846 0.385 N 1.360 14 residues pruned to eliminate duplicates Z: 6 3.303 1.746 0.051 0.430 0.800 0.600 CB 1.082 Z: 6 2.330 1.792 0.404 0.351 0.800 0.200 CB 0.608 Z: 13 12.836 1.825 0.727 0.664 0.833 0.500 N 1.212 10 residues pruned to eliminate duplicates Z: 6 2.285 1.364 0.180 0.577 0.800 0.400 N 0.736 6 residues pruned to eliminate duplicates Z: 14 14.332 1.906 0.653 0.624 0.846 0.462 N 1.327 20 residues pruned to eliminate duplicates Z: 12 14.597 1.944 0.757 0.611 0.818 0.545 N 1.417 13 residues pruned to eliminate duplicates Z: 10 15.109 1.940 0.645 0.804 0.889 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 15 13.759 1.770 0.675 0.552 0.929 0.357 N 1.270 15 residues pruned to eliminate duplicates Z: 16 12.244 1.890 0.671 0.440 0.867 0.267 CB 1.230 13 residues pruned to eliminate duplicates Z: 10 19.515 1.835 0.799 0.844 1.000 0.889 CB 1.466 10 residues pruned to eliminate duplicates Z: 15 13.261 1.859 0.744 0.582 0.786 0.500 CB 1.286 15 residues pruned to eliminate duplicates Z: 20 9.698 1.774 0.533 0.406 0.789 0.316 CB 1.144 20 residues pruned to eliminate duplicates Z: 16 13.924 1.853 0.550 0.577 0.867 0.667 CB 1.341 16 residues pruned to eliminate duplicates Z: 14 17.130 1.912 0.847 0.572 0.923 0.462 N 1.360 14 residues pruned to eliminate duplicates Z: 10 11.993 1.796 0.368 0.680 0.889 0.556 N 1.552 10 residues pruned to eliminate duplicates Z: 11 14.950 1.665 0.635 0.829 1.000 0.700 N 1.307 11 residues pruned to eliminate duplicates Z: 9 11.169 1.696 0.455 0.718 1.000 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 12 10.894 1.700 0.430 0.608 0.909 0.455 CB 1.341 12 residues pruned to eliminate duplicates Z: 11 9.523 1.727 0.411 0.580 0.800 0.400 CB 1.430 11 residues pruned to eliminate duplicates Z: 8 3.792 1.695 0.491 0.473 0.429 0.286 O 1.361 8 residues pruned to eliminate duplicates Z: 8 13.732 1.716 0.997 0.779 1.000 0.429 N 1.184 8 residues pruned to eliminate duplicates Z: 12 15.963 1.632 0.743 0.851 1.000 0.636 N 1.252 12 residues pruned to eliminate duplicates Z: 9 6.815 1.832 0.329 0.368 0.750 0.250 CB 1.521 9 residues pruned to eliminate duplicates Z: 11 7.335 1.832 0.207 0.361 0.800 0.000 CB 1.523 11 residues pruned to eliminate duplicates Z: 11 9.484 1.961 0.381 0.566 0.800 0.500 CB 1.299 8 residues pruned to eliminate duplicates Z: 10 8.240 1.802 0.336 0.845 0.778 0.778 CB 1.091 10 residues pruned to eliminate duplicates Z: 14 11.376 1.780 0.805 0.547 0.769 0.538 CB 1.219 13 residues pruned to eliminate duplicates Z: 10 7.451 1.535 0.506 0.741 0.778 0.556 CB 1.113 10 residues pruned to eliminate duplicates Z: 11 15.329 1.974 0.661 0.638 1.000 0.300 CB 1.299 13 residues pruned to eliminate duplicates Z: 12 10.449 1.803 0.788 0.551 0.818 0.545 CB 1.137 12 residues pruned to eliminate duplicates Z: 12 11.346 1.973 0.497 0.601 0.818 0.545 CB 1.285 12 residues pruned to eliminate duplicates Z: 9 8.313 1.629 0.887 0.465 0.750 0.375 N 1.322 9 residues pruned to eliminate duplicates Z: 11 15.138 1.967 0.514 0.687 0.900 0.700 CB 1.505 11 residues pruned to eliminate duplicates Z: 15 13.925 1.934 0.361 0.514 1.000 0.571 CB 1.394 15 residues pruned to eliminate duplicates Z: 19 10.656 1.912 0.224 0.415 0.889 0.222 CB 1.320 19 residues pruned to eliminate duplicates Z: 29 16.744 1.850 0.544 0.567 0.893 0.679 CB 1.162 29 residues pruned to eliminate duplicates Z: 13 11.115 1.956 0.345 0.551 0.833 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 16 12.514 1.928 0.378 0.526 0.933 0.400 CB 1.270 16 residues pruned to eliminate duplicates Z: 11 10.758 1.934 0.223 0.636 0.900 0.500 CB 1.407 11 residues pruned to eliminate duplicates Z: 19 9.901 1.816 0.371 0.429 0.778 0.222 CB 1.298 19 residues pruned to eliminate duplicates Z: 12 6.797 1.848 0.117 0.555 0.727 0.364 CB 1.294 12 residues pruned to eliminate duplicates Z: 16 11.427 1.925 0.362 0.491 0.867 0.533 CB 1.311 16 residues pruned to eliminate duplicates Z: 15 11.700 1.839 0.470 0.555 0.857 0.357 CB 1.279 15 residues pruned to eliminate duplicates Z: 7 7.213 1.862 0.412 0.644 0.833 0.667 CB 1.174 7 residues pruned to eliminate duplicates Z: 8 12.696 2.019 0.552 0.695 1.000 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 9 10.401 2.014 0.292 0.603 1.000 0.625 CB 1.281 10 residues pruned to eliminate duplicates Z: 7 12.518 1.958 0.617 0.795 1.000 0.833 CB 1.247 7 residues pruned to eliminate duplicates Z: 10 9.341 1.834 0.530 0.526 0.889 0.778 CB 1.217 10 residues pruned to eliminate duplicates Z: 10 7.354 1.887 0.357 0.506 0.889 0.667 CB 1.071 10 residues pruned to eliminate duplicates Z: 11 8.575 1.759 0.366 0.576 0.900 0.700 CB 1.166 11 residues pruned to eliminate duplicates Z: 14 8.643 1.862 0.321 0.515 0.846 0.615 CB 1.135 14 residues pruned to eliminate duplicates Z: 16 10.268 1.884 0.386 0.545 0.800 0.533 CB 1.214 16 residues pruned to eliminate duplicates Z: 16 10.270 1.826 0.355 0.474 0.867 0.533 CB 1.270 16 residues pruned to eliminate duplicates Z: 16 8.772 1.821 0.358 0.474 0.933 0.667 CB 1.008 16 residues pruned to eliminate duplicates Z: 18 10.845 1.728 0.556 0.500 0.941 0.647 CB 1.040 15 residues pruned to eliminate duplicates Z: 7 6.888 1.879 0.177 0.398 1.000 0.500 N 1.415 Z: 6 3.574 1.535 0.448 0.556 0.800 0.400 N 0.852 6 residues pruned to eliminate duplicates Z: 7 2.896 1.820 -0.085 0.221 0.833 0.000 N 1.182 7 residues pruned to eliminate duplicates Z: 8 3.132 1.665 0.038 0.271 0.714 0.286 N 1.244 8 residues pruned to eliminate duplicates Z: 15 10.721 1.986 0.402 0.601 0.857 0.786 CB 1.090 15 residues pruned to eliminate duplicates Z: 6 4.399 1.968 0.254 0.351 0.600 0.400 CB 1.561 6 residues pruned to eliminate duplicates Z: 12 8.440 1.958 0.489 0.494 0.818 0.455 CB 1.073 12 residues pruned to eliminate duplicates Z: 19 15.820 2.009 0.338 0.565 0.944 0.556 CB 1.379 22 residues pruned to eliminate duplicates Z: 13 20.301 2.002 0.560 0.874 1.000 0.917 CB 1.365 13 residues pruned to eliminate duplicates Z: 19 12.419 1.970 0.344 0.530 0.778 0.333 CB 1.380 19 residues pruned to eliminate duplicates Z: 17 18.000 1.951 0.473 0.552 0.938 0.750 CB 1.587 17 residues pruned to eliminate duplicates Z: 26 15.619 1.945 0.596 0.348 0.800 0.520 CB 1.483 26 residues pruned to eliminate duplicates Z: 16 17.554 2.081 0.593 0.639 0.800 0.533 CB 1.500 16 residues pruned to eliminate duplicates Z: 19 13.401 2.046 0.464 0.528 0.778 0.611 CB 1.318 19 residues pruned to eliminate duplicates Z: 21 17.614 1.959 0.522 0.589 0.900 0.650 CB 1.347 19 residues pruned to eliminate duplicates Z: 15 18.290 1.957 0.541 0.771 0.929 0.786 CB 1.374 15 residues pruned to eliminate duplicates Z: 22 18.580 1.979 0.619 0.588 0.857 0.667 CB 1.357 20 residues pruned to eliminate duplicates Z: 14 19.975 2.067 0.626 0.834 0.923 0.769 CB 1.338 14 residues pruned to eliminate duplicates Z: 25 19.894 1.949 0.527 0.588 0.958 0.750 CB 1.308 25 residues pruned to eliminate duplicates Z: 18 14.795 1.871 0.732 0.784 0.824 0.471 CB 1.047 18 residues pruned to eliminate duplicates Z: 21 18.060 2.005 0.736 0.580 0.850 0.500 CB 1.263 21 residues pruned to eliminate duplicates Z: 23 18.246 2.013 0.452 0.597 0.864 0.591 CB 1.405 23 residues pruned to eliminate duplicates Z: 22 18.376 2.049 0.458 0.651 0.857 0.714 CB 1.360 22 residues pruned to eliminate duplicates Z: 16 16.476 2.037 0.291 0.712 0.867 0.733 CB 1.540 26 residues pruned to eliminate duplicates Z: 9 9.580 1.936 0.348 0.517 1.000 0.500 O 1.277 9 residues pruned to eliminate duplicates Z: 19 15.922 2.067 0.400 0.575 0.833 0.500 CB 1.447 22 residues pruned to eliminate duplicates Z: 12 17.448 2.125 0.302 0.857 1.000 0.727 CB 1.401 12 residues pruned to eliminate duplicates Z: 20 15.858 2.112 0.394 0.528 0.895 0.474 CB 1.343 20 residues pruned to eliminate duplicates Z: 13 21.431 2.111 0.503 0.836 0.917 0.750 CB 1.592 18 residues pruned to eliminate duplicates Z: 14 15.999 2.070 0.377 0.826 0.923 0.846 CB 1.272 14 residues pruned to eliminate duplicates Z: 19 17.869 2.122 0.484 0.577 0.833 0.389 CB 1.490 19 residues pruned to eliminate duplicates Z: 28 14.885 1.967 0.478 0.440 0.852 0.519 CB 1.231 30 residues pruned to eliminate duplicates Z: 14 17.224 2.042 0.447 0.790 0.923 0.692 CB 1.358 14 residues pruned to eliminate duplicates Z: 16 18.331 1.954 0.383 0.698 0.933 0.800 CB 1.567 16 residues pruned to eliminate duplicates Z: 21 17.240 2.038 0.527 0.612 0.850 0.450 CB 1.311 18 residues pruned to eliminate duplicates Z: 6 3.075 1.547 0.131 0.295 0.800 0.400 O 1.236 Z: 6 5.835 1.526 0.666 0.360 1.000 0.600 N 1.194 Z: 6 4.010 1.810 0.360 0.273 0.800 0.600 N 1.179 498 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 8 E: 6 F: 8 G: 8 H: 6 I: 6 J: 8 K: 8 L: 6 M: 6 N: 6 O: 6 P: 10 Q: 8 R: 25 S: 32 T: 6 U: 6 V: 16 W: 10 X: 9 Y: 7 Z: 10 Z: 6 Z: 12 Z: 9 Z: 9 Z: 11 Z: 10 Z: 6 Z: 10 Z: 11 Z: 8 Z: 11 Z: 23 Z: 16 Z: 10 Z: 11 Z: 18 Z: 7 Z: 22 Z: 23 Z: 11 Z: 11 CC for partial structure against native data = 15.73 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.451, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.748 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) 4202 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 973 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 8.056 1.703 0.494 0.322 0.769 0.385 CB 1.389 B: 11 10.599 1.977 0.450 0.454 0.800 0.400 CB 1.532 C: 14 20.319 2.027 0.680 0.869 0.923 0.769 CB 1.310 D: 9 13.734 1.902 0.326 0.785 1.000 0.625 CB 1.498 E: 14 11.228 2.032 0.595 0.426 0.923 0.615 CB 1.123 F: 6 12.661 1.954 0.550 0.745 1.000 0.800 CB 1.502 G: 11 6.378 1.767 0.244 0.671 0.600 0.400 N 1.306 H: 16 10.332 2.002 0.289 0.525 0.867 0.600 CB 1.164 I: 12 11.363 1.717 0.519 0.664 0.909 0.455 CB 1.242 9 residues pruned to eliminate duplicates J: 8 14.924 2.094 0.720 0.466 0.857 0.714 O 1.891 K: 10 15.802 2.010 0.727 0.399 0.889 0.667 O 1.899 8 residues pruned to eliminate duplicates L: 16 7.929 1.854 0.186 0.438 0.800 0.533 CB 1.240 M: 10 12.693 2.072 0.628 0.433 0.778 0.556 O 1.729 10 residues pruned to eliminate duplicates N: 12 8.104 1.815 0.097 0.758 0.727 0.545 CB 1.342 8 residues pruned to eliminate duplicates O: 18 15.664 2.049 0.262 0.670 0.882 0.706 CB 1.423 15 residues pruned to eliminate duplicates P: 6 5.322 2.013 0.140 0.855 1.000 0.800 CB 0.766 Q: 7 7.435 1.951 0.492 0.807 0.833 0.833 CB 0.957 R: 14 11.378 1.548 0.290 0.845 0.923 0.692 CB 1.272 S: 18 5.519 1.794 0.545 0.248 0.588 0.294 CB 1.097 18 residues pruned to eliminate duplicates T: 10 16.498 1.999 0.575 0.818 0.889 0.778 CB 1.491 U: 32 19.672 1.891 0.436 0.542 0.903 0.452 CB 1.383 13 residues pruned to eliminate duplicates V: 15 12.543 2.076 0.227 0.514 0.857 0.643 CB 1.513 11 residues pruned to eliminate duplicates W: 13 9.500 1.810 0.315 0.531 0.917 0.583 CB 1.219 12 residues pruned to eliminate duplicates X: 7 4.686 1.778 0.513 0.358 0.667 0.500 N 1.244 Y: 10 7.661 1.637 0.249 0.621 0.889 0.556 N 1.253 Z: 10 6.006 1.808 0.507 0.471 0.778 0.667 CB 0.973 Z: 14 7.813 1.741 0.415 0.347 0.769 0.462 CB 1.350 Z: 9 9.016 1.914 0.572 0.765 0.875 0.750 CB 0.957 9 residues pruned to eliminate duplicates Z: 8 13.849 2.022 0.177 0.896 1.000 1.000 CB 1.576 12 residues pruned to eliminate duplicates Z: 10 4.140 1.940 -0.138 0.433 0.889 0.778 CB 0.995 Z: 11 4.840 1.700 0.088 0.748 0.800 0.300 CB 0.829 11 residues pruned to eliminate duplicates Z: 29 17.554 2.105 0.523 0.529 0.786 0.536 CB 1.280 29 residues pruned to eliminate duplicates Z: 8 8.947 1.882 0.434 0.525 1.000 0.571 CB 1.223 Z: 7 7.219 1.901 0.481 0.573 0.667 0.500 CB 1.464 Z: 19 14.126 1.908 0.596 0.803 0.778 0.556 CB 1.078 19 residues pruned to eliminate duplicates Z: 8 19.476 2.099 0.623 0.843 1.000 0.714 CB 1.609 8 residues pruned to eliminate duplicates Z: 10 14.363 1.995 0.602 0.697 0.889 0.778 N 1.409 10 residues pruned to eliminate duplicates Z: 8 4.686 1.837 0.125 0.613 0.857 0.714 CB 0.898 Z: 9 8.378 1.849 0.475 0.422 0.750 0.625 CB 1.571 8 residues pruned to eliminate duplicates Z: 11 15.921 2.065 0.478 0.820 1.000 0.700 CB 1.249 14 residues pruned to eliminate duplicates Z: 9 10.695 1.887 0.436 0.836 0.875 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 31 19.993 1.893 0.547 0.561 0.867 0.600 CB 1.355 33 residues pruned to eliminate duplicates Z: 9 9.950 1.809 0.540 0.782 0.875 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 9 11.100 1.766 0.486 0.674 1.000 0.500 CB 1.274 7 residues pruned to eliminate duplicates Z: 9 8.757 1.912 0.402 0.631 0.875 0.500 CB 1.167 Z: 7 9.018 1.976 0.317 0.600 0.833 0.833 CB 1.543 6 residues pruned to eliminate duplicates Z: 6 5.837 1.880 0.197 0.259 1.000 0.600 CB 1.529 Z: 6 2.927 1.671 0.119 0.548 0.600 0.600 CB 1.113 Z: 7 5.112 1.974 0.626 0.709 0.833 0.500 CB 0.645 Z: 13 10.451 1.902 0.458 0.726 0.750 0.500 CB 1.183 13 residues pruned to eliminate duplicates Z: 10 7.827 1.637 0.387 0.567 1.000 0.889 N 1.076 11 residues pruned to eliminate duplicates Z: 13 12.034 1.940 0.457 0.603 0.833 0.667 CB 1.337 13 residues pruned to eliminate duplicates Z: 10 8.598 1.756 0.065 0.845 1.000 0.889 CB 1.139 Z: 7 8.398 1.812 0.562 0.413 1.000 0.500 CB 1.326 Z: 10 5.948 1.680 0.485 0.882 1.000 0.778 CB 0.575 Z: 7 5.360 1.612 0.506 0.378 0.833 0.333 CB 1.232 Z: 11 8.113 1.518 0.675 0.755 0.900 0.600 CB 0.893 Z: 8 7.030 1.796 0.914 0.645 0.714 0.429 CB 0.945 Z: 8 2.307 1.482 0.067 0.382 0.571 0.286 CB 1.094 Z: 7 2.393 1.543 0.306 0.234 0.667 0.500 CB 0.990 Z: 11 14.548 2.005 0.573 0.861 0.900 0.800 CB 1.191 11 residues pruned to eliminate duplicates Z: 12 15.911 1.617 0.746 0.831 1.000 0.727 N 1.277 Z: 11 2.594 1.518 0.493 0.284 0.500 0.400 CB 0.923 Z: 11 10.205 1.643 0.497 0.893 1.000 0.900 CB 0.942 10 residues pruned to eliminate duplicates Z: 6 4.389 1.670 0.273 0.791 1.000 0.800 CB 0.715 Z: 10 5.863 1.702 0.306 0.331 0.778 0.333 CB 1.361 Z: 11 7.896 1.552 0.718 0.790 0.800 0.300 CB 0.908 Z: 9 9.130 1.500 0.776 0.821 1.000 0.625 CB 0.917 6 residues pruned to eliminate duplicates Z: 9 16.242 1.788 1.026 0.873 0.875 0.625 CB 1.319 10 residues pruned to eliminate duplicates Z: 6 7.844 1.815 0.671 0.486 0.800 0.800 N 1.466 Z: 10 5.505 1.910 0.031 0.547 0.778 0.667 CB 1.144 Z: 8 5.133 1.995 0.245 0.715 0.714 0.429 CB 0.900 7 residues pruned to eliminate duplicates Z: 10 15.774 1.816 0.605 0.840 1.000 0.556 N 1.347 Z: 9 3.490 1.607 0.061 0.300 0.750 0.375 CB 1.206 Z: 13 22.181 1.929 0.807 0.863 1.000 0.917 CB 1.348 13 residues pruned to eliminate duplicates Z: 11 12.993 1.733 0.457 0.806 1.000 0.800 CB 1.246 Z: 15 10.226 2.047 0.321 0.494 0.714 0.429 CB 1.423 15 residues pruned to eliminate duplicates Z: 9 5.552 1.983 0.125 0.910 1.000 1.000 CB 0.624 Z: 16 10.916 1.814 0.424 0.394 0.933 0.400 CB 1.307 17 residues pruned to eliminate duplicates Z: 9 5.306 1.738 0.498 0.694 0.625 0.250 CB 0.966 Z: 7 9.893 2.030 0.150 0.858 0.833 0.833 CB 1.528 7 residues pruned to eliminate duplicates Z: 15 14.254 1.896 0.306 0.838 1.000 0.571 CB 1.150 15 residues pruned to eliminate duplicates Z: 7 7.783 1.961 0.175 0.701 0.833 0.500 CB 1.378 Z: 18 9.036 1.794 0.736 0.736 0.882 0.588 CB 0.645 9 residues pruned to eliminate duplicates Z: 9 6.745 1.893 0.330 0.547 0.875 0.750 CB 1.034 10 residues pruned to eliminate duplicates Z: 6 2.655 1.684 0.202 0.361 0.800 0.400 CB 0.852 Z: 11 5.551 1.564 0.791 0.596 0.800 0.400 CB 0.715 Z: 8 4.524 1.710 0.489 0.848 0.857 0.857 CB 0.581 Z: 11 12.520 1.711 0.560 0.832 0.900 0.800 CB 1.237 11 residues pruned to eliminate duplicates Z: 7 4.062 1.885 -0.013 0.705 1.000 0.833 CB 0.740 7 residues pruned to eliminate duplicates Z: 6 5.981 1.601 0.403 0.426 1.000 0.600 N 1.287 6 1.927 1.749 -0.155 0.134 0.800 0.200 CB 1.149 ? Z: 7 7.495 1.943 0.435 0.688 1.000 0.333 CB 0.924 Z: 9 4.483 1.725 0.039 0.386 0.750 0.500 O 1.332 Z: 7 2.523 1.501 -0.010 0.257 0.833 0.500 O 1.099 Z: 16 18.988 1.843 0.536 0.857 1.000 0.800 CB 1.275 16 residues pruned to eliminate duplicates Z: 11 8.026 1.622 0.571 0.797 0.900 0.800 CB 0.854 11 residues pruned to eliminate duplicates Z: 7 7.340 1.732 0.412 0.542 1.000 0.500 CB 1.176 6 residues pruned to eliminate duplicates Z: 10 5.355 1.459 0.502 0.463 0.778 0.333 CA 1.088 5 residues pruned to eliminate duplicates Z: 7 5.172 1.968 0.070 0.423 0.833 0.667 CB 1.303 8 residues pruned to eliminate duplicates Z: 7 7.262 1.822 0.363 0.685 0.833 0.500 CB 1.209 7 residues pruned to eliminate duplicates Z: 9 13.128 1.834 0.394 0.845 1.000 0.750 CB 1.350 9 residues pruned to eliminate duplicates Z: 14 11.560 1.920 0.278 0.772 0.846 0.615 CB 1.214 15 residues pruned to eliminate duplicates Z: 15 14.718 1.802 0.439 0.797 0.857 0.643 CB 1.364 15 residues pruned to eliminate duplicates Z: 9 9.683 1.797 0.350 0.792 1.000 0.500 CB 1.093 9 residues pruned to eliminate duplicates Z: 8 3.766 1.808 0.395 0.407 0.571 0.571 CB 1.089 8 residues pruned to eliminate duplicates Z: 10 7.560 1.697 0.703 0.769 0.889 0.556 CB 0.773 10 residues pruned to eliminate duplicates Z: 6 3.026 1.897 0.271 0.731 0.600 0.400 CB 0.760 Z: 9 5.952 1.721 0.282 0.599 0.750 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 6 4.280 1.614 0.413 0.381 0.800 0.600 CB 1.191 Z: 13 7.007 1.930 0.556 0.349 0.750 0.250 CB 1.057 13 residues pruned to eliminate duplicates Z: 9 6.288 1.766 0.526 0.658 0.750 0.625 N 0.950 Z: 6 3.670 1.791 0.256 0.680 0.800 0.400 CB 0.773 Z: 13 5.450 2.038 0.416 0.261 0.833 0.417 CB 0.860 13 residues pruned to eliminate duplicates Z: 15 14.788 1.759 0.655 0.795 0.786 0.357 N 1.334 15 residues pruned to eliminate duplicates Z: 8 3.014 1.497 0.227 0.426 0.714 0.571 CB 0.938 Z: 9 7.988 1.950 0.588 0.377 0.750 0.500 CB 1.386 Z: 11 9.414 1.613 0.408 0.689 0.900 0.400 CB 1.225 Z: 8 8.009 1.742 0.863 0.826 0.857 0.714 CB 0.821 6 residues pruned to eliminate duplicates Z: 10 10.256 1.870 0.468 0.774 0.778 0.444 CB 1.256 13 residues pruned to eliminate duplicates Z: 11 8.594 1.823 0.793 0.474 0.700 0.500 CB 1.219 11 residues pruned to eliminate duplicates Z: 14 12.921 1.716 0.484 0.862 0.923 0.692 CB 1.120 13 residues pruned to eliminate duplicates Z: 10 6.823 1.588 0.730 0.514 0.667 0.444 CB 1.225 10 residues pruned to eliminate duplicates Z: 12 10.481 1.891 0.177 0.825 0.909 0.818 CB 1.180 11 residues pruned to eliminate duplicates Z: 6 2.033 1.716 -0.056 0.344 0.800 0.200 CB 0.831 Z: 10 13.841 1.823 0.885 0.891 0.889 0.778 CB 1.087 11 residues pruned to eliminate duplicates Z: 6 5.045 1.227 0.726 0.735 1.000 0.600 CB 0.863 Z: 16 10.370 1.812 0.191 0.571 0.933 0.733 CB 1.242 Z: 18 12.731 2.063 0.405 0.582 0.765 0.529 CB 1.289 15 residues pruned to eliminate duplicates Z: 9 3.062 2.006 0.202 0.837 1.000 0.750 CB 0.336 9 residues pruned to eliminate duplicates Z: 6 3.731 1.870 0.001 0.582 0.800 0.800 CB 1.029 Z: 6 3.570 1.567 0.542 0.286 0.800 0.600 CB 1.050 Z: 10 8.937 1.618 0.264 0.842 1.000 0.778 CB 1.085 10 residues pruned to eliminate duplicates Z: 11 5.111 1.569 0.297 0.420 0.700 0.500 CB 1.233 Z: 10 5.134 1.997 -0.062 0.406 0.889 0.667 CB 1.135 10 residues pruned to eliminate duplicates Z: 8 5.114 1.703 0.606 0.379 0.714 0.571 CB 1.126 Z: 6 2.061 1.678 0.328 0.339 0.600 0.400 CB 0.821 Z: 10 13.880 1.840 0.402 0.731 1.000 0.889 O 1.457 10 residues pruned to eliminate duplicates Z: 11 12.257 2.049 0.213 0.892 1.000 1.000 CB 1.121 11 residues pruned to eliminate duplicates Z: 7 5.448 1.845 0.414 0.656 0.667 0.333 CB 1.105 7 residues pruned to eliminate duplicates 6 1.870 1.438 0.430 0.513 0.800 0.600 CB 0.502 ? Z: 7 3.778 1.724 0.256 0.307 0.833 0.500 CB 1.060 Z: 7 3.157 1.789 0.141 0.613 0.833 0.667 CB 0.680 Z: 8 4.149 1.733 0.402 0.407 0.714 0.429 CB 0.996 8 residues pruned to eliminate duplicates Z: 11 9.234 1.788 0.473 0.653 0.700 0.600 CB 1.374 7 residues pruned to eliminate duplicates Z: 9 4.648 1.709 -0.294 0.514 1.000 0.625 CB 1.343 Z: 7 5.243 1.609 0.474 0.435 0.833 0.500 CB 1.157 Z: 13 10.308 1.948 0.144 0.589 1.000 0.667 CB 1.226 14 residues pruned to eliminate duplicates Z: 6 8.029 1.687 0.386 0.595 1.000 1.000 CB 1.402 6 residues pruned to eliminate duplicates Z: 7 3.146 1.674 0.631 0.344 0.500 0.333 N 1.114 5 residues pruned to eliminate duplicates Z: 6 4.630 1.646 0.487 0.333 1.000 0.400 CB 1.015 Z: 14 4.987 1.682 0.636 0.327 0.615 0.538 CB 0.988 14 residues pruned to eliminate duplicates Z: 9 9.285 1.744 0.476 0.849 0.875 0.875 CB 1.080 9 residues pruned to eliminate duplicates Z: 12 7.477 1.584 0.514 0.524 1.000 0.636 N 0.917 9 residues pruned to eliminate duplicates Z: 8 10.500 1.957 1.315 0.783 0.857 0.571 CB 0.797 8 residues pruned to eliminate duplicates Z: 6 6.848 1.923 0.518 0.835 0.800 0.800 CB 0.982 7 residues pruned to eliminate duplicates Z: 8 7.103 1.941 0.380 0.632 0.714 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 9 6.026 1.899 0.252 0.566 0.875 0.625 CB 0.961 9 residues pruned to eliminate duplicates Z: 8 3.976 1.896 0.237 0.556 0.714 0.714 CB 0.849 8 residues pruned to eliminate duplicates Z: 8 4.882 1.515 0.438 0.491 0.857 0.429 O 0.997 Z: 6 5.573 1.450 0.350 0.579 1.000 0.800 O 1.180 Z: 6 6.440 1.939 0.356 0.611 1.000 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 6 6.758 1.633 0.409 0.427 1.000 0.800 N 1.417 7 residues pruned to eliminate duplicates Z: 8 3.490 1.675 0.520 0.408 0.714 0.571 CB 0.798 6 1.997 1.446 0.772 0.518 0.600 0.400 CB 0.571 ? Z: 6 2.104 1.761 -0.071 0.377 0.600 0.400 CB 1.093 Z: 7 5.882 1.674 0.470 0.557 0.833 0.167 CB 1.107 6 residues pruned to eliminate duplicates Z: 7 6.192 1.731 0.519 0.499 0.833 0.667 CB 1.155 11 residues pruned to eliminate duplicates Z: 6 2.217 1.676 0.153 0.636 0.800 0.800 CB 0.564 Z: 17 13.716 1.714 0.283 0.835 1.000 0.875 CB 1.168 17 residues pruned to eliminate duplicates Z: 16 17.356 1.714 0.454 0.884 1.000 0.867 CB 1.299 16 residues pruned to eliminate duplicates Z: 8 7.817 1.849 0.302 0.796 1.000 0.857 CB 0.947 8 residues pruned to eliminate duplicates Z: 8 11.808 1.842 0.590 0.873 1.000 0.857 CB 1.110 8 residues pruned to eliminate duplicates Z: 8 3.900 1.700 0.364 0.411 0.571 0.429 CB 1.222 Z: 8 3.145 1.671 -0.055 0.275 0.857 0.571 CB 1.132 5 residues pruned to eliminate duplicates Z: 7 3.411 1.708 -0.146 0.449 1.000 0.500 CB 1.005 Z: 10 13.892 1.809 0.744 0.768 0.889 0.333 N 1.303 11 residues pruned to eliminate duplicates Z: 8 5.173 1.783 0.312 0.379 0.857 0.714 CB 1.110 8 residues pruned to eliminate duplicates Z: 6 5.440 1.866 0.079 0.863 1.000 1.000 CB 0.886 Z: 9 2.945 1.501 0.272 0.389 0.750 0.500 N 0.818 Z: 7 5.434 1.947 0.143 0.419 1.000 0.333 CB 1.085 Z: 7 5.876 1.848 0.480 0.860 1.000 1.000 CB 0.645 7 residues pruned to eliminate duplicates Z: 8 4.421 1.678 0.854 0.683 0.571 0.429 CB 0.794 5 residues pruned to eliminate duplicates Z: 8 9.119 1.918 0.500 0.603 0.857 0.714 CB 1.267 8 residues pruned to eliminate duplicates Z: 7 6.580 1.755 -0.100 0.869 1.000 1.000 CB 1.243 7 residues pruned to eliminate duplicates Z: 16 5.940 1.628 0.389 0.252 0.800 0.333 CB 1.128 15 residues pruned to eliminate duplicates Z: 7 2.365 1.449 0.512 0.245 0.667 0.667 CB 0.888 Z: 10 5.010 1.724 0.557 0.643 0.778 0.444 CB 0.700 10 residues pruned to eliminate duplicates Z: 6 5.253 1.648 0.816 0.427 0.800 0.400 N 1.059 Z: 10 15.671 1.874 0.708 0.767 0.889 0.667 N 1.449 11 residues pruned to eliminate duplicates Z: 17 15.188 1.675 0.508 0.776 0.875 0.688 CB 1.346 17 residues pruned to eliminate duplicates Z: 6 4.880 1.599 0.219 0.404 1.000 0.600 CB 1.238 3 residues pruned to eliminate duplicates Z: 7 3.368 1.683 0.312 0.352 0.500 0.500 N 1.462 6 residues pruned to eliminate duplicates Z: 12 5.462 1.805 0.244 0.703 0.909 0.818 CB 0.671 12 residues pruned to eliminate duplicates Z: 12 5.795 1.895 0.585 0.323 0.636 0.455 CB 1.111 12 residues pruned to eliminate duplicates Z: 11 14.757 1.743 0.519 0.711 1.000 0.600 O 1.456 11 residues pruned to eliminate duplicates Z: 11 10.692 1.716 0.359 0.823 0.900 0.800 CB 1.217 12 residues pruned to eliminate duplicates 9 1.747 1.378 0.145 0.198 0.750 0.375 CB 0.748 ? Z: 8 2.220 1.504 0.214 0.213 0.714 0.714 CB 0.902 Z: 14 18.437 1.996 0.623 0.817 0.923 0.615 CB 1.298 14 residues pruned to eliminate duplicates Z: 8 6.004 1.760 0.102 0.766 1.000 0.714 CB 0.924 6 residues pruned to eliminate duplicates Z: 7 9.189 1.918 0.144 0.698 1.000 0.500 CB 1.428 7 residues pruned to eliminate duplicates Z: 10 3.002 1.657 0.233 0.247 0.667 0.333 N 0.984 Z: 6 2.083 1.483 0.230 0.297 0.600 0.600 CB 1.067 Z: 8 13.159 1.731 0.558 0.807 1.000 0.857 CB 1.411 8 residues pruned to eliminate duplicates Z: 6 8.063 1.893 0.344 0.758 1.000 0.600 CB 1.127 Z: 7 6.538 1.834 0.370 0.788 1.000 0.833 CB 0.824 7 residues pruned to eliminate duplicates Z: 6 2.894 1.678 0.171 0.651 0.800 0.400 CB 0.715 Z: 12 4.438 1.400 0.399 0.353 0.818 0.273 CB 0.979 Z: 8 7.299 1.635 0.327 0.713 0.857 0.571 CB 1.223 9 residues pruned to eliminate duplicates 6 1.226 1.508 1.103 0.290 0.600 0.400 CB 0.365 ? Z: 11 4.326 1.561 0.410 0.256 0.800 0.500 CB 1.028 Z: 6 6.782 1.681 0.316 0.694 1.000 0.600 CB 1.148 6 residues pruned to eliminate duplicates Z: 8 9.192 1.826 0.330 0.792 0.857 0.714 CB 1.292 8 residues pruned to eliminate duplicates Z: 7 7.157 1.858 -0.002 0.825 1.000 0.500 CB 1.189 Z: 6 6.135 1.757 0.929 0.352 0.600 0.400 N 1.585 Z: 9 6.904 1.805 0.112 0.625 0.750 0.500 CB 1.441 9 residues pruned to eliminate duplicates Z: 8 9.123 1.675 0.299 0.776 0.857 0.714 O 1.449 8 residues pruned to eliminate duplicates Z: 11 16.649 1.709 0.717 0.843 1.000 0.700 N 1.336 11 residues pruned to eliminate duplicates 6 0.767 1.215 0.026 0.100 0.600 0.400 C 0.764 ? Z: 9 10.336 2.014 0.462 0.879 1.000 0.750 CB 0.900 10 residues pruned to eliminate duplicates Z: 7 9.366 1.671 1.000 0.528 1.000 0.833 CB 1.113 10 residues pruned to eliminate duplicates Z: 7 2.521 1.767 -0.186 0.487 1.000 0.667 CB 0.725 Z: 6 4.675 1.926 0.684 0.521 0.600 0.600 CB 1.053 Z: 8 8.262 1.751 0.248 0.573 1.000 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 6 2.020 1.312 0.549 0.368 0.600 0.400 CA 0.854 Z: 16 14.630 1.947 0.562 0.624 0.933 0.667 CB 1.184 17 residues pruned to eliminate duplicates Z: 10 10.020 1.717 0.712 0.616 0.889 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 7 4.681 1.461 0.316 0.525 0.833 0.333 O 1.163 9 residues pruned to eliminate duplicates Z: 14 8.340 2.021 0.281 0.453 0.846 0.615 CB 1.109 14 residues pruned to eliminate duplicates Z: 6 7.014 2.046 0.573 0.804 1.000 0.800 CB 0.748 6 residues pruned to eliminate duplicates Z: 8 2.046 1.576 0.376 0.248 0.571 0.286 CB 0.834 Z: 12 4.635 1.472 0.492 0.451 0.818 0.455 CB 0.818 Z: 8 4.495 1.677 0.144 0.402 0.714 0.429 O 1.375 6 1.608 1.328 0.105 0.297 0.600 0.400 CB 1.025 ? Z: 10 3.800 1.675 0.245 0.277 0.778 0.556 CB 1.005 Z: 20 12.906 1.956 0.448 0.480 0.789 0.421 CB 1.351 18 residues pruned to eliminate duplicates Z: 7 2.887 1.462 0.287 0.110 0.833 0.333 N 1.232 Z: 7 4.073 1.661 0.111 0.715 0.833 0.500 CB 0.890 Z: 8 4.726 1.495 0.469 0.514 0.714 0.571 CB 1.123 Z: 8 2.983 1.536 0.094 0.355 0.714 0.429 CB 1.098 Z: 6 2.445 1.528 0.043 0.732 0.800 0.800 CB 0.696 Z: 13 16.511 1.964 0.542 0.817 1.000 0.750 CB 1.195 13 residues pruned to eliminate duplicates Z: 21 13.809 1.914 0.329 0.518 0.900 0.450 CB 1.325 22 residues pruned to eliminate duplicates Z: 12 14.365 1.663 0.473 0.911 1.000 1.000 CB 1.254 10 residues pruned to eliminate duplicates Z: 9 10.655 1.812 0.783 0.738 0.875 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 10 3.299 1.719 -0.065 0.281 0.667 0.333 O 1.313 10 residues pruned to eliminate duplicates 6 1.571 1.393 0.143 0.300 0.600 0.400 O 0.919 ? Z: 7 5.568 1.793 0.567 0.330 0.667 0.333 CB 1.463 Z: 6 2.042 1.435 0.289 0.477 0.600 0.400 CB 0.843 Z: 6 3.002 1.529 0.007 0.491 0.800 0.600 N 1.099 5 residues pruned to eliminate duplicates Z: 11 18.176 1.962 0.829 0.520 0.900 0.800 CB 1.746 10 residues pruned to eliminate duplicates Z: 11 14.659 1.761 0.497 0.831 1.000 0.900 CB 1.321 10 residues pruned to eliminate duplicates Z: 6 3.082 1.439 -0.088 0.701 1.000 0.600 CB 0.875 Z: 11 8.748 1.775 0.409 0.525 0.800 0.400 CB 1.349 11 residues pruned to eliminate duplicates Z: 6 3.042 1.724 -0.101 0.855 0.800 0.800 CB 0.810 6 residues pruned to eliminate duplicates Z: 12 6.081 1.467 0.313 0.358 0.909 0.455 CB 1.220 Z: 6 2.313 1.659 0.397 0.299 0.600 0.400 CB 0.931 Z: 7 2.642 1.346 0.371 0.538 0.667 0.333 N 0.845 Z: 17 12.072 1.670 0.497 0.657 0.938 0.688 CB 1.113 17 residues pruned to eliminate duplicates Z: 7 2.665 1.511 0.149 0.317 0.667 0.333 N 1.150 Z: 6 2.173 1.253 0.290 0.293 0.800 0.600 O 0.947 Z: 8 2.762 1.610 0.165 0.219 0.714 0.429 CB 1.084 Z: 27 10.259 1.745 0.470 0.313 0.846 0.615 CB 1.139 29 residues pruned to eliminate duplicates Z: 9 2.787 1.510 0.275 0.307 0.625 0.250 CB 1.015 Z: 8 3.888 1.432 0.151 0.466 0.857 0.429 N 1.077 Z: 8 7.353 1.859 0.842 0.854 0.857 0.714 CB 0.699 8 residues pruned to eliminate duplicates Z: 8 8.161 1.907 0.236 0.570 1.000 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 7 8.973 1.928 0.516 0.780 0.667 0.667 N 1.468 7 residues pruned to eliminate duplicates Z: 13 5.315 1.773 0.221 0.293 0.833 0.583 CB 1.072 13 residues pruned to eliminate duplicates Z: 9 3.815 1.613 0.214 0.365 0.625 0.500 N 1.274 6 residues pruned to eliminate duplicates Z: 7 10.670 2.100 0.356 0.613 0.833 0.667 CB 1.649 7 residues pruned to eliminate duplicates Z: 6 2.371 1.574 0.123 0.444 0.600 0.400 O 1.060 Z: 8 6.934 1.677 0.573 0.861 1.000 1.000 CB 0.730 8 residues pruned to eliminate duplicates Z: 6 3.491 1.753 0.168 0.492 0.600 0.400 O 1.281 Z: 9 4.027 1.546 0.678 0.250 0.750 0.625 CB 0.977 Z: 6 3.002 1.573 0.425 0.284 0.600 0.600 N 1.274 Z: 6 2.178 1.430 0.407 0.290 0.600 0.200 CB 1.021 6 residues pruned to eliminate duplicates Z: 6 4.349 1.620 0.697 0.470 0.800 0.600 N 0.912 Z: 8 5.681 1.912 0.471 0.624 0.857 0.714 CB 0.792 Z: 12 8.182 1.787 0.370 0.554 0.909 0.636 CB 1.052 Z: 8 5.487 1.793 0.200 0.888 1.000 1.000 CB 0.694 8 residues pruned to eliminate duplicates Z: 8 4.319 1.721 0.080 0.770 0.857 0.571 CB 0.806 8 residues pruned to eliminate duplicates Z: 6 2.656 1.547 0.887 0.288 0.600 0.400 CB 0.860 Z: 7 2.620 1.655 0.503 0.208 0.667 0.333 CB 0.912 Z: 7 2.597 1.664 0.365 0.608 0.833 0.333 CB 0.506 Z: 9 3.345 1.448 0.187 0.465 0.750 0.250 O 0.951 7 residues pruned to eliminate duplicates Z: 12 4.942 1.663 0.303 0.457 0.727 0.273 CB 0.988 Z: 12 6.428 1.790 0.542 0.418 0.818 0.364 CB 0.935 10 residues pruned to eliminate duplicates Z: 9 8.343 2.008 0.348 0.440 0.750 0.375 O 1.545 Z: 9 6.860 1.706 0.025 0.572 0.875 0.625 CB 1.478 9 residues pruned to eliminate duplicates 6 1.247 1.220 0.525 0.298 0.600 0.400 N 0.626 ? Z: 10 8.515 1.676 0.478 0.675 0.889 0.778 CB 1.098 10 residues pruned to eliminate duplicates Z: 10 7.889 1.639 0.420 0.544 0.889 0.556 O 1.218 Z: 11 4.531 1.719 0.150 0.310 0.700 0.400 CB 1.278 Z: 12 4.279 1.536 0.513 0.404 0.636 0.364 CB 0.965 12 residues pruned to eliminate duplicates Z: 10 6.763 1.580 0.580 0.379 0.778 0.444 CB 1.321 10 residues pruned to eliminate duplicates Z: 6 2.571 1.691 0.169 0.403 1.000 0.600 CB 0.644 6 residues pruned to eliminate duplicates Z: 7 3.538 1.275 0.690 0.521 0.833 0.667 CB 0.788 Z: 17 14.818 1.815 0.503 0.676 0.938 0.500 CB 1.232 17 residues pruned to eliminate duplicates Z: 6 5.247 1.725 -0.118 0.820 1.000 1.000 CB 1.169 6 1.638 1.230 -0.088 0.288 0.800 0.800 CB 1.035 ? 7 1.846 1.111 0.255 0.381 1.000 0.500 O 0.614 ? Z: 10 3.254 1.636 0.452 0.327 0.556 0.333 CB 0.993 10 residues pruned to eliminate duplicates Z: 8 4.693 1.762 0.088 0.843 1.000 0.571 CB 0.689 6 residues pruned to eliminate duplicates Z: 10 2.760 1.559 0.237 0.436 0.889 0.556 CB 0.573 10 residues pruned to eliminate duplicates Z: 7 3.513 1.487 0.646 0.164 0.833 0.167 CB 1.059 Z: 7 5.756 1.667 0.717 0.833 1.000 0.833 CB 0.616 Z: 6 4.284 1.427 0.572 0.506 0.800 0.600 N 1.062 Z: 15 5.422 1.685 0.303 0.367 0.714 0.429 CB 1.065 8 residues pruned to eliminate duplicates Z: 6 3.756 1.505 0.820 0.440 0.600 0.400 N 1.087 Z: 6 3.171 1.273 0.640 0.423 1.000 0.600 O 0.736 Z: 10 10.689 1.917 0.399 0.748 0.889 0.667 CB 1.198 Z: 11 5.770 1.644 0.656 0.553 0.900 0.700 CB 0.708 Z: 6 2.889 1.540 0.442 0.299 0.800 0.400 CB 0.911 Z: 7 5.194 1.636 0.446 0.396 0.833 0.667 CB 1.200 Z: 6 4.415 1.542 0.020 0.640 1.000 0.800 CB 1.102 Z: 6 3.188 1.449 0.367 0.382 1.000 0.400 N 0.816 Z: 11 4.815 1.531 0.388 0.420 0.700 0.500 N 1.113 11 residues pruned to eliminate duplicates Z: 12 7.270 1.680 0.157 0.518 0.909 0.727 CB 1.219 12 residues pruned to eliminate duplicates Z: 6 2.727 1.240 0.261 0.656 1.000 0.800 CB 0.675 Z: 9 6.555 2.044 0.202 0.400 0.875 0.500 CB 1.199 8 residues pruned to eliminate duplicates Z: 7 2.733 1.651 0.340 0.303 0.500 0.333 CB 1.255 Z: 7 4.047 1.502 0.236 0.372 1.000 0.667 N 1.022 4 residues pruned to eliminate duplicates Z: 7 2.564 1.306 0.703 0.326 0.667 0.500 N 0.855 Z: 7 3.914 1.568 0.211 0.314 0.833 0.500 N 1.241 Z: 15 9.047 1.815 0.364 0.413 0.857 0.571 N 1.249 25 residues pruned to eliminate duplicates Z: 11 6.041 1.493 0.418 0.507 0.900 0.600 CB 0.996 Using tripeptides from previous cycle as seeds 6 1.333 1.365 0.141 0.310 0.800 0.200 CB 0.591 ? 7 1.733 1.371 -0.022 0.451 0.833 0.833 O 0.666 ? Z: 6 6.158 1.637 0.369 0.357 1.000 0.600 O 1.433 6 residues pruned to eliminate duplicates Z: 9 14.086 1.865 0.684 0.551 1.000 0.625 CB 1.509 9 residues pruned to eliminate duplicates Z: 6 2.471 1.355 0.039 0.393 0.800 0.400 O 1.099 6 residues pruned to eliminate duplicates Z: 8 15.621 1.880 0.578 0.888 1.000 0.714 CB 1.433 9 residues pruned to eliminate duplicates Z: 12 4.057 1.291 0.434 0.390 0.818 0.545 N 0.907 Z: 6 3.301 1.551 0.172 0.292 0.800 0.200 CB 1.282 Z: 8 6.195 1.919 0.029 0.602 0.857 0.857 CB 1.256 8 residues pruned to eliminate duplicates Z: 9 8.195 1.830 0.374 0.759 0.750 0.375 CB 1.220 8 residues pruned to eliminate duplicates Z: 9 8.327 1.852 0.436 0.795 0.750 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 9 7.645 1.708 0.545 0.862 0.875 0.750 CB 0.859 10 residues pruned to eliminate duplicates Z: 8 7.258 1.841 0.479 0.780 0.714 0.571 CB 1.103 8 residues pruned to eliminate duplicates Z: 8 6.252 1.791 0.205 0.573 1.000 0.714 CB 1.020 7 residues pruned to eliminate duplicates Z: 6 4.135 1.312 0.547 0.483 0.800 0.200 O 1.159 6 residues pruned to eliminate duplicates Z: 8 5.627 1.419 0.271 0.672 1.000 0.429 CB 1.006 Z: 6 7.412 1.665 0.615 0.791 1.000 0.800 CB 0.955 8 residues pruned to eliminate duplicates Z: 7 6.711 1.998 0.392 0.346 0.833 0.500 CB 1.398 19 residues pruned to eliminate duplicates Z: 6 6.293 1.464 0.915 0.338 1.000 0.400 O 1.197 6 residues pruned to eliminate duplicates Z: 8 16.183 2.136 0.869 0.469 0.857 0.714 CB 1.844 8 residues pruned to eliminate duplicates Z: 9 14.646 2.212 0.624 0.393 0.875 0.500 CB 1.844 9 residues pruned to eliminate duplicates Z: 11 14.872 1.972 0.727 0.410 0.900 0.600 N 1.686 11 residues pruned to eliminate duplicates Z: 7 11.816 1.982 0.534 0.651 1.000 0.667 CB 1.378 7 residues pruned to eliminate duplicates Z: 13 9.353 1.853 0.303 0.394 0.917 0.667 CB 1.364 9 residues pruned to eliminate duplicates Z: 9 12.864 2.012 0.280 0.735 0.875 0.750 CB 1.635 9 residues pruned to eliminate duplicates Z: 10 9.952 1.865 0.317 0.597 0.778 0.556 CB 1.584 10 residues pruned to eliminate duplicates Z: 8 13.026 2.110 0.629 0.587 0.857 0.857 CB 1.537 8 residues pruned to eliminate duplicates Z: 8 16.867 2.073 0.512 0.682 1.000 0.571 CB 1.721 8 residues pruned to eliminate duplicates Z: 6 3.892 2.015 0.129 0.353 0.600 0.600 CB 1.496 6 residues pruned to eliminate duplicates Z: 8 4.150 1.910 0.394 0.215 0.571 0.429 N 1.442 8 residues pruned to eliminate duplicates Z: 15 7.099 1.881 0.517 0.332 0.643 0.357 CB 1.243 15 residues pruned to eliminate duplicates Z: 21 12.337 1.961 0.451 0.459 0.750 0.500 CB 1.348 22 residues pruned to eliminate duplicates Z: 13 12.742 1.755 0.693 0.735 0.833 0.583 CB 1.203 13 residues pruned to eliminate duplicates Z: 17 12.878 2.016 0.667 0.465 0.750 0.500 CB 1.324 18 residues pruned to eliminate duplicates Z: 10 10.385 1.935 0.536 0.731 0.778 0.667 CB 1.216 10 residues pruned to eliminate duplicates Z: 17 9.047 2.043 0.304 0.495 0.625 0.312 CB 1.365 17 residues pruned to eliminate duplicates Z: 18 10.447 1.980 0.437 0.309 0.824 0.588 CB 1.338 18 residues pruned to eliminate duplicates Z: 10 12.868 2.128 0.506 0.446 0.889 0.667 CB 1.591 10 residues pruned to eliminate duplicates Z: 18 13.291 2.035 0.326 0.534 0.882 0.412 CB 1.309 18 residues pruned to eliminate duplicates Z: 10 14.696 2.030 0.348 0.729 0.889 0.556 CB 1.639 10 residues pruned to eliminate duplicates Z: 19 11.172 1.963 0.338 0.503 0.833 0.444 CB 1.200 19 residues pruned to eliminate duplicates Z: 20 12.263 1.968 0.414 0.472 0.789 0.421 CB 1.317 17 residues pruned to eliminate duplicates Z: 9 6.153 1.536 0.312 0.638 0.875 0.875 CB 1.084 9 residues pruned to eliminate duplicates Z: 26 12.295 1.742 0.494 0.462 0.840 0.520 N 1.169 26 residues pruned to eliminate duplicates Z: 10 6.023 1.701 0.529 0.613 0.778 0.778 CB 0.891 10 residues pruned to eliminate duplicates Z: 19 16.434 1.823 0.350 0.611 1.000 0.667 CB 1.416 19 residues pruned to eliminate duplicates Z: 16 8.095 1.640 0.238 0.526 0.867 0.533 N 1.158 16 residues pruned to eliminate duplicates Z: 11 12.566 1.800 0.451 0.765 1.000 0.800 CB 1.202 11 residues pruned to eliminate duplicates Z: 17 14.836 1.866 0.383 0.681 0.875 0.562 N 1.391 17 residues pruned to eliminate duplicates Z: 18 10.384 1.810 0.308 0.633 0.824 0.647 CB 1.140 18 residues pruned to eliminate duplicates Z: 16 13.135 1.871 0.307 0.647 0.867 0.600 CB 1.395 16 residues pruned to eliminate duplicates Z: 25 12.960 1.804 0.491 0.417 0.833 0.458 CB 1.287 25 residues pruned to eliminate duplicates Z: 16 4.023 1.704 0.183 0.179 0.667 0.533 N 1.137 16 residues pruned to eliminate duplicates Z: 25 14.726 1.867 0.548 0.496 0.833 0.500 CB 1.253 25 residues pruned to eliminate duplicates Z: 30 15.868 1.848 0.459 0.524 0.862 0.483 CB 1.238 30 residues pruned to eliminate duplicates Z: 20 12.748 1.803 0.336 0.535 0.947 0.526 CB 1.238 20 residues pruned to eliminate duplicates Z: 32 17.199 1.882 0.401 0.550 0.806 0.516 CB 1.383 32 residues pruned to eliminate duplicates Z: 26 11.471 1.797 0.482 0.465 0.720 0.320 N 1.239 26 residues pruned to eliminate duplicates Z: 32 18.585 1.885 0.516 0.540 0.839 0.548 CB 1.339 32 residues pruned to eliminate duplicates Z: 25 13.640 1.834 0.621 0.459 0.792 0.292 CB 1.233 25 residues pruned to eliminate duplicates Z: 32 20.481 1.904 0.469 0.573 0.935 0.548 CB 1.310 32 residues pruned to eliminate duplicates Z: 33 18.757 1.889 0.447 0.565 0.875 0.562 CB 1.302 33 residues pruned to eliminate duplicates Z: 32 19.853 1.880 0.482 0.568 0.903 0.516 CB 1.327 32 residues pruned to eliminate duplicates Z: 32 21.860 1.927 0.526 0.567 0.903 0.548 CB 1.385 32 residues pruned to eliminate duplicates Z: 7 8.728 1.781 0.692 0.519 1.000 0.500 N 1.161 7 residues pruned to eliminate duplicates Z: 25 14.317 1.898 0.487 0.462 0.750 0.458 CB 1.435 25 residues pruned to eliminate duplicates Z: 16 13.930 1.901 0.469 0.472 0.933 0.467 CB 1.420 16 residues pruned to eliminate duplicates Z: 23 17.596 1.951 0.561 0.473 0.864 0.545 CB 1.466 23 residues pruned to eliminate duplicates Z: 7 4.170 1.712 0.247 0.442 0.833 0.167 O 1.016 7 residues pruned to eliminate duplicates Z: 33 19.670 1.921 0.381 0.561 0.906 0.625 CB 1.363 33 residues pruned to eliminate duplicates Z: 32 19.369 1.880 0.398 0.534 0.935 0.484 CB 1.369 32 residues pruned to eliminate duplicates Z: 6 3.973 1.700 0.686 0.340 0.600 0.400 CB 1.230 Z: 6 10.396 1.541 1.424 0.628 1.000 0.800 CB 1.103 6 residues pruned to eliminate duplicates Z: 6 5.119 1.726 0.364 0.243 1.000 0.400 CB 1.309 Z: 6 3.703 1.888 -0.257 0.642 1.000 1.000 CB 1.034 6 residues pruned to eliminate duplicates Z: 13 6.875 1.926 -0.123 0.493 1.000 0.833 CB 1.183 13 residues pruned to eliminate duplicates Z: 16 8.841 1.868 -0.028 0.505 1.000 0.667 CB 1.251 16 residues pruned to eliminate duplicates Z: 19 9.775 1.819 0.103 0.493 0.944 0.556 CB 1.225 20 residues pruned to eliminate duplicates Z: 6 5.493 1.649 0.066 0.497 1.000 0.800 CB 1.403 6 residues pruned to eliminate duplicates Z: 7 10.515 1.822 0.214 0.726 1.000 0.833 N 1.584 7 residues pruned to eliminate duplicates Z: 15 8.161 1.846 0.007 0.555 0.929 0.571 CB 1.197 15 residues pruned to eliminate duplicates Z: 12 14.187 1.797 0.533 0.555 1.000 0.364 O 1.471 12 residues pruned to eliminate duplicates Z: 13 8.890 1.700 0.519 0.404 0.750 0.250 N 1.466 13 residues pruned to eliminate duplicates Z: 12 12.712 1.767 0.646 0.666 0.909 0.273 N 1.244 12 residues pruned to eliminate duplicates Z: 11 14.646 1.779 0.409 0.756 1.000 0.800 O 1.471 11 residues pruned to eliminate duplicates Z: 9 10.465 1.795 0.545 0.633 0.875 0.375 N 1.345 9 residues pruned to eliminate duplicates Z: 13 13.512 1.712 0.659 0.639 0.917 0.417 N 1.315 12 residues pruned to eliminate duplicates Z: 10 17.493 1.884 0.587 0.755 1.000 0.667 N 1.553 10 residues pruned to eliminate duplicates Z: 15 11.998 1.685 0.614 0.510 0.857 0.214 N 1.362 15 residues pruned to eliminate duplicates Z: 6 9.951 1.872 0.502 0.584 1.000 0.600 N 1.461 7 residues pruned to eliminate duplicates Z: 6 2.511 1.423 0.138 0.276 0.800 0.200 O 1.116 2 residues pruned to eliminate duplicates Z: 7 6.462 1.762 0.954 0.284 0.833 0.333 CB 1.172 Z: 6 5.568 1.846 0.452 0.328 0.800 0.600 N 1.402 6 residues pruned to eliminate duplicates Z: 10 3.644 1.807 0.645 0.142 0.667 0.222 CB 0.955 10 residues pruned to eliminate duplicates Z: 12 4.180 1.817 0.640 0.144 0.636 0.364 CB 1.033 15 residues pruned to eliminate duplicates Z: 9 6.269 1.373 0.474 0.713 1.000 0.500 CB 0.903 12 residues pruned to eliminate duplicates Z: 7 2.720 1.568 0.910 0.334 0.500 0.167 N 0.889 Z: 6 6.334 1.813 0.336 0.605 1.000 0.200 N 1.059 Z: 6 6.492 1.818 0.030 0.670 1.000 0.200 CB 1.324 6 residues pruned to eliminate duplicates Z: 15 3.315 1.754 0.442 0.211 0.500 0.214 CB 0.985 6 residues pruned to eliminate duplicates Z: 11 11.640 1.927 0.524 0.704 0.800 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 9 6.999 1.932 0.474 0.326 0.750 0.375 CB 1.402 9 residues pruned to eliminate duplicates Z: 11 7.818 1.855 0.625 0.397 0.700 0.400 N 1.306 11 residues pruned to eliminate duplicates Z: 7 6.567 1.937 -0.003 0.704 1.000 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 12 7.575 1.874 0.352 0.384 0.727 0.455 N 1.403 12 residues pruned to eliminate duplicates Z: 10 6.698 1.830 0.180 0.629 0.778 0.556 CB 1.177 10 residues pruned to eliminate duplicates Z: 10 10.391 1.943 0.257 0.720 0.778 0.444 CB 1.496 11 residues pruned to eliminate duplicates Z: 12 14.461 1.845 0.516 0.738 0.818 0.636 CB 1.538 12 residues pruned to eliminate duplicates Z: 11 12.971 1.921 0.707 0.620 0.800 0.500 CB 1.396 11 residues pruned to eliminate duplicates Z: 11 8.728 1.824 0.350 0.434 0.900 0.600 N 1.333 11 residues pruned to eliminate duplicates Z: 11 3.680 1.656 0.722 0.402 0.500 0.300 CB 0.905 10 residues pruned to eliminate duplicates Z: 8 8.750 1.841 0.782 0.569 0.857 0.286 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 8.723 1.682 0.846 0.723 0.750 0.500 CB 1.082 13 residues pruned to eliminate duplicates Z: 7 9.039 1.856 0.690 0.661 0.833 0.500 CB 1.216 8 residues pruned to eliminate duplicates Z: 9 6.561 1.644 0.554 0.688 0.750 0.500 CB 1.019 8 residues pruned to eliminate duplicates Z: 7 6.075 1.786 0.576 0.516 0.833 0.167 CB 1.040 7 residues pruned to eliminate duplicates Z: 9 6.086 1.763 0.519 0.611 0.625 0.375 CB 1.157 9 residues pruned to eliminate duplicates Z: 6 5.626 1.884 0.284 0.757 1.000 0.800 CB 0.828 6 residues pruned to eliminate duplicates Z: 7 5.942 1.754 0.349 0.527 0.833 0.667 CB 1.198 7 residues pruned to eliminate duplicates Z: 6 4.784 1.913 0.145 0.517 0.800 0.600 CB 1.200 6 residues pruned to eliminate duplicates Z: 7 6.144 1.786 0.464 0.489 0.833 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 11 4.908 1.798 0.510 0.439 0.800 0.500 CB 0.761 19 residues pruned to eliminate duplicates Z: 10 4.305 1.828 0.302 0.406 0.667 0.444 CB 0.999 5 residues pruned to eliminate duplicates Z: 6 2.729 1.185 0.787 0.485 0.800 0.400 N 0.731 Z: 6 3.318 1.370 0.333 0.475 1.000 0.600 CB 0.833 Z: 8 11.004 1.751 0.469 0.794 0.857 0.714 CB 1.457 8 residues pruned to eliminate duplicates Z: 10 15.465 2.005 0.419 0.692 1.000 1.000 CB 1.519 10 residues pruned to eliminate duplicates Z: 8 10.473 1.929 0.538 0.759 0.714 0.571 CB 1.484 8 residues pruned to eliminate duplicates Z: 11 12.853 1.970 0.508 0.593 0.900 0.700 CB 1.391 11 residues pruned to eliminate duplicates Z: 9 8.445 1.865 0.779 0.680 0.750 0.375 CB 1.017 9 residues pruned to eliminate duplicates Z: 11 11.782 1.954 0.556 0.534 0.900 0.700 CB 1.317 11 residues pruned to eliminate duplicates Z: 14 7.786 1.804 0.358 0.501 0.846 0.692 CB 1.040 14 residues pruned to eliminate duplicates Z: 9 12.646 2.013 0.479 0.626 0.875 0.750 CB 1.523 9 residues pruned to eliminate duplicates Z: 14 4.592 1.752 0.409 0.258 0.615 0.462 CB 1.107 14 residues pruned to eliminate duplicates Z: 16 11.799 1.834 0.607 0.641 0.867 0.467 CB 1.046 10 residues pruned to eliminate duplicates Z: 10 14.179 1.835 0.805 0.841 1.000 0.778 CB 1.064 10 residues pruned to eliminate duplicates Z: 14 9.107 1.659 0.612 0.497 0.769 0.462 CB 1.232 14 residues pruned to eliminate duplicates Z: 10 9.034 1.794 0.720 0.513 0.667 0.222 CB 1.446 10 residues pruned to eliminate duplicates Z: 8 4.322 1.492 0.483 0.563 0.714 0.714 CB 0.973 8 residues pruned to eliminate duplicates Z: 7 10.306 1.611 0.641 0.684 1.000 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 6 12.198 1.751 0.806 0.842 1.000 1.000 CB 1.286 6 residues pruned to eliminate duplicates Z: 18 12.074 1.711 0.598 0.711 0.765 0.588 CB 1.156 18 residues pruned to eliminate duplicates Z: 9 7.682 1.432 0.634 0.688 1.000 0.500 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 5.192 1.570 0.233 0.665 1.000 0.600 N 1.030 6 residues pruned to eliminate duplicates Z: 6 2.987 1.627 -0.249 0.580 0.800 0.400 N 1.266 6 residues pruned to eliminate duplicates Z: 7 6.414 1.566 0.633 0.397 1.000 0.833 CB 1.142 7 residues pruned to eliminate duplicates Z: 11 10.025 1.753 0.397 0.751 0.900 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 15 15.331 1.735 0.621 0.632 0.929 0.500 CB 1.386 11 residues pruned to eliminate duplicates Z: 10 14.997 1.822 0.776 0.806 0.889 0.333 CB 1.331 10 residues pruned to eliminate duplicates Z: 12 11.676 1.690 0.440 0.657 1.000 0.455 N 1.250 12 residues pruned to eliminate duplicates Z: 11 12.814 1.709 0.427 0.751 1.000 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 9 9.452 1.717 0.361 0.639 0.875 0.500 O 1.435 9 residues pruned to eliminate duplicates Z: 11 11.914 1.730 0.425 0.701 1.000 0.500 CB 1.273 11 residues pruned to eliminate duplicates Z: 10 17.422 1.851 0.611 0.792 1.000 1.000 N 1.508 15 residues pruned to eliminate duplicates Z: 10 11.727 1.632 0.676 0.719 0.889 0.556 CB 1.319 10 residues pruned to eliminate duplicates Z: 6 3.921 1.599 0.238 0.385 0.800 0.600 CB 1.251 Z: 6 3.958 1.787 -0.115 0.703 0.800 0.200 CB 1.162 5 residues pruned to eliminate duplicates Z: 6 6.134 1.801 -0.008 0.731 1.000 0.000 CB 1.247 11 residues pruned to eliminate duplicates Z: 8 8.676 1.754 0.121 0.667 1.000 0.429 N 1.429 8 residues pruned to eliminate duplicates Z: 19 11.021 1.826 0.308 0.409 0.833 0.500 CB 1.437 19 residues pruned to eliminate duplicates Z: 15 11.211 1.890 0.269 0.483 0.786 0.500 N 1.618 15 residues pruned to eliminate duplicates Z: 18 10.748 1.838 0.319 0.373 0.824 0.471 CB 1.496 18 residues pruned to eliminate duplicates Z: 14 9.882 1.953 0.377 0.465 0.692 0.538 N 1.525 14 residues pruned to eliminate duplicates Z: 16 10.603 1.898 0.287 0.448 0.800 0.467 N 1.478 16 residues pruned to eliminate duplicates Z: 17 11.477 1.974 0.286 0.411 0.812 0.688 N 1.526 17 residues pruned to eliminate duplicates Z: 18 9.590 1.879 0.206 0.389 0.824 0.471 N 1.403 18 residues pruned to eliminate duplicates Z: 11 9.781 2.084 0.153 0.514 0.900 0.700 CB 1.410 11 residues pruned to eliminate duplicates Z: 8 9.602 1.981 0.563 0.653 0.714 0.714 N 1.424 8 residues pruned to eliminate duplicates Z: 8 6.258 1.951 0.296 0.466 0.714 0.571 N 1.356 8 residues pruned to eliminate duplicates Z: 11 10.071 1.825 0.462 0.491 0.800 0.200 N 1.506 11 residues pruned to eliminate duplicates Z: 21 12.265 1.817 0.288 0.441 0.850 0.550 CB 1.464 22 residues pruned to eliminate duplicates Z: 8 4.307 1.305 0.428 0.604 1.000 0.000 O 0.791 8 residues pruned to eliminate duplicates Z: 6 5.055 1.543 0.384 0.514 0.800 0.400 N 1.306 6 residues pruned to eliminate duplicates Z: 12 5.862 1.460 0.515 0.530 0.909 0.364 CB 0.854 12 residues pruned to eliminate duplicates Z: 11 5.528 1.421 0.582 0.435 0.900 0.400 CB 0.924 10 residues pruned to eliminate duplicates 6 1.717 1.169 0.436 0.473 1.000 0.000 N 0.471 ? Z: 11 11.090 1.913 0.659 0.668 0.800 0.600 N 1.183 11 residues pruned to eliminate duplicates Z: 10 15.466 2.010 0.589 0.663 0.889 0.556 N 1.561 10 residues pruned to eliminate duplicates Z: 11 14.478 1.741 0.921 0.694 0.900 0.600 CB 1.274 10 residues pruned to eliminate duplicates Z: 10 13.065 1.736 0.919 0.586 0.889 0.333 N 1.355 10 residues pruned to eliminate duplicates Z: 12 16.611 1.974 0.766 0.651 0.909 0.545 N 1.373 13 residues pruned to eliminate duplicates Z: 12 16.708 1.773 0.803 0.725 0.909 0.545 CB 1.414 12 residues pruned to eliminate duplicates Z: 10 16.963 2.003 0.625 0.809 0.889 0.556 N 1.493 10 residues pruned to eliminate duplicates Z: 10 17.883 2.008 0.716 0.768 0.889 0.778 N 1.535 10 residues pruned to eliminate duplicates Z: 13 16.086 1.934 0.710 0.717 0.917 0.583 N 1.259 13 residues pruned to eliminate duplicates Z: 11 12.907 1.856 0.613 0.540 0.900 0.400 CB 1.457 Z: 11 16.650 1.758 0.597 0.857 1.000 1.000 CB 1.382 22 residues pruned to eliminate duplicates Z: 11 12.905 1.770 0.426 0.722 0.900 0.500 CB 1.470 11 residues pruned to eliminate duplicates Z: 11 9.665 1.795 0.481 0.532 0.800 0.300 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 10.021 1.810 0.430 0.566 0.800 0.500 CB 1.436 11 residues pruned to eliminate duplicates Z: 12 12.039 1.712 0.616 0.489 0.909 0.273 O 1.460 12 residues pruned to eliminate duplicates Z: 9 7.179 1.801 0.617 0.379 0.875 0.500 CB 1.134 9 residues pruned to eliminate duplicates Z: 13 9.622 1.926 0.426 0.501 0.833 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 15 7.975 1.686 0.226 0.340 0.857 0.286 CB 1.432 15 residues pruned to eliminate duplicates Z: 7 8.971 1.985 0.397 0.704 0.833 0.333 CB 1.316 7 residues pruned to eliminate duplicates Z: 15 10.744 1.794 0.635 0.471 0.857 0.429 CB 1.176 14 residues pruned to eliminate duplicates Z: 10 12.837 1.923 0.796 0.710 0.889 0.444 CB 1.153 10 residues pruned to eliminate duplicates Z: 9 4.433 1.921 0.638 0.434 0.625 0.250 CB 0.853 9 residues pruned to eliminate duplicates Z: 11 8.452 1.805 0.627 0.387 0.900 0.400 CB 1.141 12 residues pruned to eliminate duplicates Z: 9 13.193 1.866 0.308 0.793 1.000 0.625 O 1.477 9 residues pruned to eliminate duplicates Z: 15 11.057 1.888 0.686 0.413 0.786 0.429 CB 1.294 15 residues pruned to eliminate duplicates Z: 8 14.976 2.017 0.567 0.776 1.000 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 12 8.497 1.729 0.435 0.468 0.909 0.636 CB 1.174 12 residues pruned to eliminate duplicates Z: 17 9.957 1.826 0.580 0.457 0.812 0.562 CB 1.110 17 residues pruned to eliminate duplicates Z: 17 8.478 1.775 0.556 0.472 0.875 0.562 CB 0.903 17 residues pruned to eliminate duplicates Z: 13 4.148 1.786 0.410 0.296 0.583 0.500 CB 1.023 13 residues pruned to eliminate duplicates Z: 15 10.395 1.945 0.520 0.456 0.857 0.643 CB 1.147 15 residues pruned to eliminate duplicates Z: 15 10.746 1.918 0.488 0.466 0.857 0.571 CB 1.215 15 residues pruned to eliminate duplicates Z: 18 8.450 1.809 0.461 0.384 0.765 0.588 CB 1.147 18 residues pruned to eliminate duplicates Z: 17 8.631 1.810 0.611 0.396 0.812 0.438 CB 1.016 17 residues pruned to eliminate duplicates Z: 19 12.216 1.814 0.357 0.491 0.944 0.556 CB 1.251 16 residues pruned to eliminate duplicates Z: 6 5.465 1.865 0.129 0.486 1.000 0.600 N 1.177 Z: 6 3.995 1.644 0.051 0.479 1.000 0.800 N 1.056 Z: 17 15.707 2.001 0.546 0.690 0.875 0.562 CB 1.219 17 residues pruned to eliminate duplicates Z: 11 12.606 2.106 0.510 0.459 1.000 0.600 CB 1.306 10 residues pruned to eliminate duplicates Z: 14 19.661 1.987 0.504 0.859 1.000 0.769 CB 1.342 14 residues pruned to eliminate duplicates Z: 18 17.468 2.064 0.464 0.693 0.882 0.706 CB 1.332 18 residues pruned to eliminate duplicates Z: 20 16.317 2.069 0.499 0.674 0.895 0.632 CB 1.149 26 residues pruned to eliminate duplicates Z: 16 21.628 1.929 0.759 0.787 0.933 0.933 CB 1.371 16 residues pruned to eliminate duplicates Z: 17 19.222 2.083 0.419 0.737 1.000 0.812 CB 1.314 17 residues pruned to eliminate duplicates Z: 18 19.794 2.147 0.519 0.610 0.882 0.647 CB 1.503 18 residues pruned to eliminate duplicates Z: 18 20.690 2.133 0.500 0.659 0.941 0.765 CB 1.437 18 residues pruned to eliminate duplicates Z: 23 18.205 2.007 0.596 0.571 0.864 0.591 CB 1.310 23 residues pruned to eliminate duplicates Z: 22 21.744 2.089 0.733 0.620 0.857 0.571 CB 1.366 22 residues pruned to eliminate duplicates Z: 21 18.569 2.036 0.573 0.622 0.900 0.550 CB 1.284 21 residues pruned to eliminate duplicates Z: 21 17.934 2.066 0.688 0.569 0.900 0.500 CB 1.195 21 residues pruned to eliminate duplicates Z: 28 19.518 2.016 0.576 0.535 0.852 0.444 CB 1.342 28 residues pruned to eliminate duplicates Z: 22 22.964 2.114 0.552 0.652 0.952 0.571 CB 1.393 22 residues pruned to eliminate duplicates Z: 21 21.593 2.082 0.647 0.640 0.900 0.650 CB 1.373 21 residues pruned to eliminate duplicates Z: 21 21.723 2.100 0.596 0.669 0.900 0.500 CB 1.377 21 residues pruned to eliminate duplicates Z: 21 8.783 1.979 0.290 0.286 0.800 0.400 CB 1.223 21 residues pruned to eliminate duplicates Z: 12 13.955 2.173 0.322 0.535 0.909 0.455 CB 1.557 11 residues pruned to eliminate duplicates Z: 18 18.548 2.170 0.586 0.557 0.824 0.412 CB 1.501 16 residues pruned to eliminate duplicates Z: 16 14.215 1.911 0.558 0.652 0.800 0.600 CB 1.338 16 residues pruned to eliminate duplicates Z: 10 8.488 1.927 0.475 0.411 0.778 0.444 CB 1.404 10 residues pruned to eliminate duplicates Z: 19 17.827 2.107 0.473 0.565 0.889 0.444 CB 1.430 19 residues pruned to eliminate duplicates Z: 14 17.214 1.990 0.524 0.806 0.923 0.769 CB 1.305 14 residues pruned to eliminate duplicates Z: 23 17.425 2.098 0.435 0.512 0.864 0.455 CB 1.411 19 residues pruned to eliminate duplicates Z: 12 18.324 2.063 0.614 0.825 0.909 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 25 17.333 2.083 0.505 0.512 0.833 0.542 CB 1.339 45 residues pruned to eliminate duplicates Z: 14 18.281 2.008 0.479 0.891 0.923 0.846 CB 1.330 14 residues pruned to eliminate duplicates Z: 20 16.609 2.069 0.600 0.527 0.789 0.526 CB 1.420 20 residues pruned to eliminate duplicates Z: 27 16.859 1.967 0.544 0.449 0.808 0.538 CB 1.421 27 residues pruned to eliminate duplicates Z: 24 20.166 2.099 0.602 0.498 0.913 0.391 CB 1.372 24 residues pruned to eliminate duplicates Z: 15 19.143 1.964 0.558 0.672 1.000 0.643 CB 1.426 15 residues pruned to eliminate duplicates Z: 26 12.024 2.007 0.334 0.411 0.760 0.440 CB 1.297 26 residues pruned to eliminate duplicates Z: 26 14.004 2.072 0.359 0.494 0.760 0.520 CB 1.317 26 residues pruned to eliminate duplicates Z: 25 17.368 2.084 0.454 0.506 0.917 0.625 CB 1.269 25 residues pruned to eliminate duplicates Z: 23 17.786 2.131 0.552 0.552 0.864 0.591 CB 1.261 23 residues pruned to eliminate duplicates Z: 26 17.469 2.077 0.544 0.502 0.840 0.440 CB 1.294 26 residues pruned to eliminate duplicates Z: 26 15.302 2.022 0.545 0.519 0.760 0.520 CB 1.265 26 residues pruned to eliminate duplicates Z: 6 5.030 1.717 0.427 0.488 0.800 0.600 CB 1.162 Z: 6 2.536 1.387 0.320 0.343 0.800 0.400 O 0.918 7 residues pruned to eliminate duplicates Z: 6 4.676 1.962 0.653 0.309 0.800 0.200 CB 0.996 6 residues pruned to eliminate duplicates Z: 13 9.995 2.101 0.521 0.404 0.917 0.750 CB 1.089 13 residues pruned to eliminate duplicates Z: 16 13.223 1.982 0.610 0.517 0.933 0.733 CB 1.127 15 residues pruned to eliminate duplicates Z: 6 3.705 1.432 0.537 0.412 1.000 0.800 N 0.826 6 residues pruned to eliminate duplicates Z: 11 10.877 2.016 0.630 0.602 0.900 0.800 CB 1.055 11 residues pruned to eliminate duplicates Z: 20 12.552 1.941 0.652 0.375 0.789 0.579 CB 1.300 20 residues pruned to eliminate duplicates 487 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 8 D: 7 E: 10 F: 8 G: 7 H: 6 I: 7 J: 10 K: 7 L: 11 M: 8 N: 10 O: 9 P: 6 Q: 6 R: 9 S: 12 T: 26 U: 32 V: 6 W: 16 X: 12 Y: 9 Z: 12 Z: 10 Z: 12 Z: 10 Z: 11 Z: 6 Z: 10 Z: 25 Z: 13 Z: 10 Z: 15 Z: 18 Z: 6 Z: 27 Z: 34 Z: 11 CC for partial structure against native data = 18.29 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.488, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.627, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.629, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, 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) 4199 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: 9 18.382 2.199 0.874 0.589 0.875 0.500 CB 1.655 B: 16 16.347 1.900 0.659 0.851 0.933 0.867 CB 1.062 C: 10 4.754 1.769 0.425 0.338 0.556 0.333 N 1.350 D: 12 10.477 1.838 0.559 0.420 0.818 0.545 CB 1.464 E: 8 9.737 2.094 0.490 0.723 0.857 0.571 CB 1.125 8 residues pruned to eliminate duplicates F: 12 8.454 2.167 0.485 0.439 0.727 0.636 CB 1.160 G: 9 13.449 2.038 0.654 0.587 0.750 0.750 CB 1.730 11 residues pruned to eliminate duplicates H: 11 5.849 1.669 0.414 0.317 0.800 0.400 N 1.199 I: 8 4.303 1.769 0.141 0.739 0.857 0.571 CB 0.759 J: 9 10.182 1.773 0.500 0.850 0.750 0.750 O 1.337 K: 13 11.969 2.004 0.669 0.912 1.000 0.833 CB 0.731 13 residues pruned to eliminate duplicates L: 9 13.196 1.995 0.517 0.523 0.875 0.625 CB 1.721 M: 9 8.664 2.098 0.575 0.519 0.750 0.625 CB 1.213 9 residues pruned to eliminate duplicates N: 12 8.489 1.629 0.433 0.665 0.909 0.818 N 1.036 O: 9 5.374 1.721 0.309 0.264 0.875 0.250 CB 1.261 P: 12 15.809 2.044 0.613 0.821 0.909 0.636 CB 1.204 Q: 13 21.909 2.041 0.613 0.820 0.917 0.833 CB 1.588 11 residues pruned to eliminate duplicates R: 9 9.482 1.797 0.230 0.866 0.875 0.750 CB 1.269 7 residues pruned to eliminate duplicates S: 9 6.191 1.902 0.233 0.541 0.875 0.750 CB 1.025 T: 15 16.738 1.909 0.691 0.863 0.929 0.786 CB 1.095 16 residues pruned to eliminate duplicates U: 7 2.262 1.656 0.001 0.250 0.667 0.500 CB 1.114 V: 8 4.405 1.639 0.204 0.443 0.857 0.286 CB 1.044 W: 10 5.130 1.857 0.395 0.487 0.778 0.222 CB 0.860 X: 11 5.405 1.681 0.238 0.451 0.700 0.600 CB 1.234 8 residues pruned to eliminate duplicates Y: 9 11.180 1.614 0.363 0.838 1.000 0.875 O 1.343 Z: 13 12.040 1.891 0.266 0.747 0.833 0.583 CB 1.398 Z: 7 4.861 1.671 0.124 0.518 0.833 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 8 11.357 1.800 0.568 0.720 0.857 0.571 CB 1.454 Z: 34 16.835 1.819 0.549 0.505 0.818 0.545 CB 1.265 Z: 6 9.765 1.652 0.659 0.635 1.000 0.600 CB 1.404 Z: 11 8.658 1.823 0.247 0.739 0.800 0.600 CB 1.215 Z: 7 4.528 1.804 0.017 0.469 0.833 0.500 CB 1.247 Z: 8 4.536 1.513 0.760 0.476 0.571 0.429 CB 1.154 Z: 6 9.751 1.836 0.435 0.675 1.000 0.600 N 1.408 6 residues pruned to eliminate duplicates Z: 8 10.290 2.043 0.385 0.801 1.000 0.714 CB 1.057 8 residues pruned to eliminate duplicates Z: 6 2.695 1.696 0.832 0.732 0.800 0.400 CB 0.394 Z: 6 4.434 1.998 0.601 0.398 0.600 0.600 CB 1.151 Z: 8 7.224 1.979 0.332 0.843 1.000 0.857 CB 0.772 Z: 10 5.998 1.754 0.089 0.372 0.778 0.444 O 1.544 Z: 8 6.430 2.031 0.238 0.572 0.857 0.714 CB 1.052 9 residues pruned to eliminate duplicates Z: 12 18.470 2.020 0.604 0.739 0.909 0.636 O 1.525 14 residues pruned to eliminate duplicates Z: 9 12.881 1.729 0.778 0.520 1.000 0.625 CB 1.453 9 residues pruned to eliminate duplicates Z: 11 7.687 1.824 0.423 0.683 0.700 0.600 N 1.131 Z: 28 20.455 2.039 0.600 0.520 0.889 0.667 CB 1.330 17 residues pruned to eliminate duplicates Z: 7 6.750 2.026 0.347 0.397 0.833 0.667 CB 1.351 6 residues pruned to eliminate duplicates Z: 16 15.617 1.804 0.462 0.860 0.933 0.733 CB 1.205 17 residues pruned to eliminate duplicates Z: 9 15.329 1.836 0.613 0.828 1.000 1.000 N 1.378 Z: 9 10.066 1.836 0.845 0.709 0.875 0.375 CB 0.992 Z: 7 10.081 1.803 0.654 0.626 0.833 0.667 N 1.470 7 residues pruned to eliminate duplicates Z: 10 12.584 1.964 0.194 0.791 0.889 0.556 N 1.559 11 residues pruned to eliminate duplicates Z: 9 7.994 1.874 0.049 0.847 0.875 0.625 CB 1.220 9 residues pruned to eliminate duplicates Z: 11 12.332 1.756 0.477 0.904 1.000 0.900 CB 1.070 11 residues pruned to eliminate duplicates Z: 17 14.743 2.025 0.396 0.540 0.875 0.500 CB 1.433 9 residues pruned to eliminate duplicates Z: 9 7.947 1.779 0.633 0.660 0.625 0.500 CB 1.334 Z: 12 14.281 1.708 0.742 0.885 0.818 0.818 O 1.277 10 residues pruned to eliminate duplicates Z: 9 11.525 1.962 0.402 0.824 1.000 0.625 CB 1.119 Z: 13 15.731 1.740 0.514 0.786 1.000 0.667 N 1.341 11 residues pruned to eliminate duplicates Z: 14 8.180 1.885 0.591 0.838 1.000 0.769 CB 0.566 Z: 10 4.628 1.641 0.248 0.699 0.667 0.556 N 0.942 10 residues pruned to eliminate duplicates Z: 20 12.163 2.073 0.368 0.528 0.789 0.632 CB 1.212 20 residues pruned to eliminate duplicates Z: 14 10.333 1.917 0.562 0.887 1.000 0.769 CB 0.690 14 residues pruned to eliminate duplicates Z: 6 5.151 1.740 0.811 0.458 0.600 0.600 O 1.272 6 residues pruned to eliminate duplicates Z: 8 6.526 1.891 0.912 0.363 0.571 0.286 N 1.384 Z: 26 11.689 1.496 0.457 0.702 0.840 0.640 CB 1.062 26 residues pruned to eliminate duplicates Z: 8 10.804 1.794 0.553 0.659 0.857 0.429 CB 1.475 8 residues pruned to eliminate duplicates Z: 9 6.961 2.036 0.821 0.458 0.875 0.625 CB 0.792 9 residues pruned to eliminate duplicates Z: 10 9.763 2.034 0.582 0.411 0.667 0.556 CB 1.665 Z: 6 5.555 2.030 0.753 0.600 1.000 0.800 CB 0.635 7 residues pruned to eliminate duplicates Z: 9 7.255 1.773 0.576 0.601 0.750 0.500 CB 1.112 8 residues pruned to eliminate duplicates Z: 12 15.165 2.075 0.107 0.897 1.000 1.000 CB 1.425 12 residues pruned to eliminate duplicates Z: 6 2.303 1.984 -0.118 0.764 0.800 0.600 CB 0.582 Z: 6 2.786 1.931 -0.025 0.618 1.000 0.800 CB 0.592 Z: 12 14.882 1.976 0.589 0.801 0.818 0.545 CB 1.343 13 residues pruned to eliminate duplicates Z: 7 8.873 1.781 0.303 0.673 1.000 0.667 CB 1.330 Z: 13 5.412 1.573 0.216 0.456 0.917 0.500 CB 0.932 Z: 12 3.449 1.757 -0.013 0.308 0.636 0.364 CB 1.166 Z: 9 13.558 1.847 0.661 0.715 0.875 0.750 CB 1.469 9 residues pruned to eliminate duplicates Z: 7 5.780 1.810 -0.025 0.689 1.000 0.667 CB 1.125 8 1.602 1.596 0.308 0.385 0.429 0.429 CB 0.764 ? Z: 8 13.431 1.727 0.736 0.818 0.857 0.857 N 1.499 7 residues pruned to eliminate duplicates Z: 8 5.031 1.216 0.548 0.483 1.000 0.429 O 1.028 Z: 13 6.588 1.564 0.365 0.419 0.833 0.500 CB 1.164 10 residues pruned to eliminate duplicates Z: 9 5.752 1.602 0.348 0.525 0.875 0.375 CB 1.050 Z: 6 5.447 1.810 -0.025 0.595 1.000 0.800 CB 1.261 Z: 31 17.045 1.900 0.496 0.497 0.833 0.433 CB 1.318 32 residues pruned to eliminate duplicates Z: 7 5.491 1.819 0.851 0.836 0.833 0.833 CB 0.598 7 residues pruned to eliminate duplicates Z: 13 11.903 1.901 0.484 0.588 0.917 0.500 CB 1.221 20 residues pruned to eliminate duplicates Z: 8 9.695 1.821 0.435 0.735 1.000 1.000 CB 1.135 13 residues pruned to eliminate duplicates Z: 7 3.585 1.962 -0.088 0.377 0.833 0.667 CB 1.120 7 residues pruned to eliminate duplicates Z: 7 10.453 1.883 0.413 0.817 1.000 0.833 CB 1.217 7 residues pruned to eliminate duplicates Z: 10 6.537 1.713 0.482 0.509 0.778 0.444 CB 1.093 Z: 9 3.722 1.411 0.564 0.232 0.750 0.375 N 1.087 Z: 30 20.653 2.088 0.576 0.622 0.897 0.655 CB 1.158 38 residues pruned to eliminate duplicates Z: 7 2.048 1.623 0.187 0.269 0.667 0.667 N 0.848 Z: 8 4.615 1.726 0.195 0.391 0.714 0.571 CB 1.328 Z: 6 3.466 1.670 -0.100 0.664 1.000 0.800 CB 0.886 Z: 6 2.744 2.011 -0.202 0.597 0.800 0.600 CB 0.871 Z: 6 6.204 1.688 0.387 0.567 0.800 0.800 CB 1.388 6 residues pruned to eliminate duplicates 7 1.890 1.619 0.355 0.745 0.833 0.667 CB 0.339 ? Z: 6 3.443 1.756 -0.031 0.608 0.800 0.600 CB 1.021 Z: 11 7.312 1.932 0.400 0.846 0.900 0.900 CB 0.706 11 residues pruned to eliminate duplicates Z: 7 4.221 1.530 0.709 0.733 0.833 0.667 CB 0.641 Z: 11 8.562 1.475 0.465 0.772 0.800 0.700 CB 1.231 10 residues pruned to eliminate duplicates Z: 6 3.096 1.590 0.649 0.299 0.600 0.400 N 1.102 Z: 6 2.118 1.633 0.320 0.293 0.600 0.400 CB 0.924 Z: 10 11.769 1.824 0.561 0.645 0.889 0.667 CB 1.353 Z: 9 8.853 1.856 0.519 0.397 0.750 0.625 N 1.650 Z: 22 10.790 1.955 0.376 0.361 0.810 0.333 CB 1.256 22 residues pruned to eliminate duplicates Z: 13 11.999 1.750 0.432 0.749 0.917 0.500 CB 1.207 13 residues pruned to eliminate duplicates Z: 6 4.986 1.376 0.557 0.838 1.000 0.400 O 0.778 Z: 9 14.936 1.976 0.436 0.866 1.000 0.625 CB 1.363 9 residues pruned to eliminate duplicates Z: 6 3.900 1.565 0.281 0.489 1.000 0.600 CB 0.880 Z: 8 6.086 1.705 0.517 0.772 0.714 0.571 CB 0.979 8 residues pruned to eliminate duplicates Z: 7 4.823 1.905 0.195 0.375 0.833 0.667 N 1.186 Z: 7 3.898 1.798 0.085 0.672 0.833 0.500 CB 0.835 Z: 8 4.189 1.670 0.101 0.574 0.857 0.571 CB 0.936 8 residues pruned to eliminate duplicates Z: 8 2.826 1.619 0.437 0.289 0.714 0.429 CB 0.815 Z: 8 2.927 1.596 0.657 0.660 0.857 0.571 CB 0.421 Z: 7 3.820 1.379 0.202 0.622 1.000 0.833 CB 0.838 Z: 6 5.351 1.878 0.104 0.626 0.800 0.400 CB 1.282 6 residues pruned to eliminate duplicates Z: 7 4.731 1.666 0.378 0.611 0.667 0.333 CB 1.136 Z: 16 9.702 1.704 0.662 0.525 0.800 0.667 CB 1.079 10 residues pruned to eliminate duplicates Z: 6 2.989 1.623 0.316 0.326 0.800 0.400 N 0.947 Z: 6 6.444 1.776 0.487 0.736 0.800 0.400 O 1.103 6 residues pruned to eliminate duplicates Z: 7 7.718 1.846 0.302 0.528 1.000 0.333 CB 1.276 Z: 11 9.291 1.755 0.572 0.662 0.800 0.400 CB 1.146 11 residues pruned to eliminate duplicates 6 1.622 1.513 0.251 0.299 1.000 1.000 CB 0.480 ? Z: 10 2.735 1.471 0.357 0.253 0.556 0.444 CB 1.092 Z: 9 7.608 1.807 0.710 0.841 0.875 0.875 CB 0.742 Z: 6 4.209 1.468 0.461 0.452 0.800 0.400 N 1.153 Z: 8 3.116 1.609 0.242 0.462 0.714 0.429 CB 0.858 Z: 11 3.814 1.602 0.116 0.299 0.800 0.200 CB 1.055 Z: 11 5.580 1.704 0.474 0.628 0.600 0.200 CB 1.038 11 residues pruned to eliminate duplicates Z: 14 5.603 1.585 0.774 0.265 0.692 0.385 N 1.044 Z: 11 5.705 1.756 0.278 0.549 0.900 0.300 CB 0.851 Z: 14 8.236 1.859 0.404 0.344 0.769 0.231 CB 1.348 9 residues pruned to eliminate duplicates Z: 6 2.181 1.818 -0.024 0.242 0.800 0.400 CB 0.926 Z: 6 4.122 1.829 0.696 0.664 0.800 0.600 CB 0.638 Z: 6 3.464 1.810 0.162 0.586 0.600 0.600 N 1.130 Z: 6 5.530 1.724 0.112 0.626 1.000 0.400 CB 1.146 Z: 7 3.429 1.402 0.795 0.248 0.667 0.333 N 1.115 Z: 7 3.103 1.795 -0.037 0.207 0.833 0.500 N 1.244 Z: 6 8.175 1.688 0.379 0.796 1.000 0.800 CB 1.212 Z: 9 8.082 1.645 0.531 0.764 0.750 0.750 O 1.196 9 residues pruned to eliminate duplicates Z: 9 8.910 1.909 0.380 0.882 1.000 0.875 CB 0.865 9 residues pruned to eliminate duplicates Z: 29 18.609 1.967 0.406 0.468 0.893 0.571 CB 1.472 27 residues pruned to eliminate duplicates Z: 6 2.689 1.688 0.275 0.100 0.800 0.400 CB 1.164 Z: 12 6.966 1.661 0.505 0.345 0.818 0.636 O 1.215 Z: 7 2.305 1.341 0.577 0.379 0.500 0.333 O 1.013 17 residues pruned to eliminate duplicates Z: 7 5.215 1.559 0.594 0.473 0.833 0.500 CB 1.056 Z: 6 6.197 1.576 0.613 0.462 1.000 0.600 N 1.133 Z: 8 2.616 1.573 0.034 0.233 0.857 0.571 CB 0.968 Z: 14 6.422 1.606 0.164 0.888 1.000 0.846 CB 0.686 11 residues pruned to eliminate duplicates Z: 12 7.332 2.016 0.428 0.487 0.636 0.455 CB 1.223 12 residues pruned to eliminate duplicates Z: 13 11.803 1.700 0.262 0.792 1.000 0.833 CB 1.229 13 residues pruned to eliminate duplicates Z: 6 5.993 1.635 0.312 0.662 1.000 0.800 CB 1.075 Z: 8 12.638 1.601 0.927 0.881 1.000 0.857 CB 1.121 6 residues pruned to eliminate duplicates Z: 6 2.386 1.248 0.608 0.299 0.800 0.600 N 0.831 Z: 12 2.570 1.500 0.108 0.187 0.636 0.273 N 1.067 Z: 13 9.264 1.695 0.182 0.829 0.917 0.750 CB 1.095 12 residues pruned to eliminate duplicates Z: 8 4.830 1.764 0.263 0.445 0.714 0.429 CB 1.214 8 residues pruned to eliminate duplicates Z: 7 3.948 1.552 0.595 0.465 0.833 0.833 CB 0.809 Z: 18 7.306 1.567 0.470 0.602 0.706 0.471 CB 0.989 15 residues pruned to eliminate duplicates Z: 6 3.868 1.199 1.035 0.701 0.800 0.600 CB 0.738 Z: 12 6.548 1.693 0.751 0.715 0.818 0.727 CB 0.670 Z: 26 7.308 1.808 0.061 0.405 0.760 0.400 CB 1.109 Z: 6 2.428 1.389 0.297 0.477 0.800 0.600 N 0.771 Z: 10 3.637 1.715 0.288 0.308 0.889 0.333 CB 0.764 Z: 10 12.120 1.859 0.581 0.797 0.889 0.667 N 1.193 10 residues pruned to eliminate duplicates Z: 7 2.619 1.571 0.098 0.254 0.833 0.333 CB 0.987 Z: 6 5.831 1.787 0.600 0.622 0.600 0.400 CB 1.354 6 residues pruned to eliminate duplicates 6 1.824 1.517 -0.084 0.464 0.600 0.400 O 1.015 ? Z: 10 13.099 1.827 0.286 0.864 1.000 0.889 CB 1.362 11 residues pruned to eliminate duplicates Z: 9 13.699 1.656 0.964 0.731 0.875 0.750 CB 1.382 Z: 10 7.231 1.910 0.558 0.530 0.889 0.333 CB 0.885 10 residues pruned to eliminate duplicates Z: 6 4.298 2.000 0.156 0.664 1.000 0.400 CB 0.714 Z: 9 7.165 1.976 0.203 0.540 0.875 0.625 CB 1.171 Z: 7 2.223 1.610 0.157 0.455 0.667 0.500 CB 0.765 5 residues pruned to eliminate duplicates Z: 11 9.367 1.635 0.443 0.812 0.900 0.700 CB 1.063 6 1.469 1.542 -0.068 0.261 0.600 0.400 O 1.001 ? Z: 12 4.329 1.698 0.274 0.255 0.727 0.364 N 1.100 7 residues pruned to eliminate duplicates Z: 8 3.745 1.909 -0.067 0.566 0.857 0.714 CB 0.870 7 residues pruned to eliminate duplicates Z: 13 7.613 1.706 0.221 0.606 0.833 0.750 CB 1.145 Z: 10 8.379 1.892 0.169 0.782 0.778 0.667 N 1.267 10 residues pruned to eliminate duplicates 7 1.630 1.779 0.861 0.873 1.000 0.833 CB 0.146 ? Z: 12 5.405 1.633 0.256 0.480 0.818 0.545 CB 0.991 12 residues pruned to eliminate duplicates Z: 11 3.297 1.509 0.469 0.168 0.600 0.500 CB 1.173 Z: 9 5.292 1.533 0.195 0.677 0.875 0.500 CB 0.991 9 residues pruned to eliminate duplicates Z: 28 16.577 2.007 0.521 0.577 0.815 0.667 CB 1.190 28 residues pruned to eliminate duplicates Z: 9 4.860 1.487 0.155 0.504 1.000 0.875 CB 0.996 Z: 10 5.599 1.785 0.499 0.657 0.667 0.556 CB 0.904 10 residues pruned to eliminate duplicates Z: 7 4.927 1.942 0.435 0.502 0.667 0.500 CB 1.081 7 residues pruned to eliminate duplicates Z: 16 5.405 1.860 0.082 0.433 0.867 0.333 CB 0.857 Z: 12 10.677 1.766 0.314 0.691 0.909 0.636 CB 1.282 12 residues pruned to eliminate duplicates Z: 6 6.461 1.678 0.393 0.853 1.000 1.000 CB 0.914 6 residues pruned to eliminate duplicates Z: 7 7.023 1.413 0.337 0.804 1.000 0.500 CB 1.164 Z: 8 3.484 1.879 0.064 0.441 0.714 0.286 CB 0.980 Z: 6 2.678 1.318 0.501 0.537 0.600 0.400 CB 0.974 Z: 10 7.354 1.909 0.113 0.573 0.889 0.889 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 3.884 1.408 0.250 0.636 0.800 0.800 CB 1.085 5 residues pruned to eliminate duplicates Z: 11 15.861 1.661 0.687 0.841 1.000 0.900 CB 1.335 11 residues pruned to eliminate duplicates 7 1.987 1.835 -0.266 0.443 0.833 0.333 CB 0.767 ? Z: 8 3.470 1.784 0.218 0.285 0.571 0.429 CB 1.346 8 residues pruned to eliminate duplicates Z: 8 6.974 1.838 0.319 0.557 0.714 0.143 CB 1.440 Z: 12 8.889 1.660 0.375 0.493 1.000 0.818 CB 1.183 13 residues pruned to eliminate duplicates Z: 12 3.954 1.712 0.568 0.473 0.636 0.364 CB 0.717 Z: 7 3.466 1.253 0.520 0.579 0.833 0.500 N 0.827 Z: 7 5.488 1.599 0.308 0.581 0.833 0.333 O 1.190 7 residues pruned to eliminate duplicates Z: 8 2.632 1.527 -0.154 0.635 0.571 0.286 N 1.187 Z: 10 13.856 1.962 0.630 0.740 0.778 0.778 N 1.498 10 residues pruned to eliminate duplicates Z: 6 2.649 1.702 0.473 0.754 1.000 0.600 CB 0.377 6 residues pruned to eliminate duplicates Z: 7 2.547 1.682 -0.272 0.401 1.000 0.833 CB 0.942 Z: 13 8.516 1.588 0.634 0.415 0.917 0.417 CB 1.130 Z: 6 4.220 1.681 0.222 0.478 0.800 0.400 CB 1.175 Z: 10 6.267 1.456 0.350 0.806 0.889 0.778 O 0.915 7 residues pruned to eliminate duplicates Z: 8 3.096 1.457 0.237 0.312 0.857 0.429 O 0.933 Z: 6 3.945 1.641 -0.007 0.616 0.800 0.600 CB 1.212 Z: 10 16.158 1.837 0.647 0.723 1.000 0.778 CB 1.456 9 residues pruned to eliminate duplicates Z: 8 8.287 1.985 0.161 0.870 1.000 0.857 CB 0.992 8 residues pruned to eliminate duplicates Z: 9 3.187 1.479 0.822 0.209 0.625 0.250 CB 0.943 6 1.954 1.225 0.387 0.298 0.800 0.600 CB 0.805 ? Z: 7 7.218 1.939 0.668 0.382 0.833 0.500 N 1.240 Z: 7 6.653 1.826 0.448 0.550 0.833 0.667 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 5.362 1.480 0.443 0.695 1.000 0.600 N 0.939 Z: 7 2.565 1.451 0.150 0.279 0.667 0.500 C 1.208 Z: 6 2.420 1.540 0.626 0.165 0.600 0.200 O 1.083 Z: 7 6.280 2.040 0.034 0.655 1.000 0.833 CB 1.052 12 residues pruned to eliminate duplicates Z: 16 9.592 1.699 0.315 0.392 0.867 0.533 N 1.434 16 residues pruned to eliminate duplicates Z: 8 4.966 1.899 0.443 0.420 0.857 0.429 CB 0.869 7 residues pruned to eliminate duplicates Z: 6 7.803 1.966 0.319 0.871 1.000 1.000 CB 0.981 Z: 7 5.356 1.607 0.774 0.421 0.833 0.667 CB 0.999 Z: 6 3.523 1.629 1.001 0.449 0.600 0.400 CB 0.849 Z: 8 3.254 1.475 0.084 0.414 0.857 0.571 CB 0.982 Z: 7 2.371 1.334 0.311 0.377 0.667 0.500 O 0.947 Z: 8 2.154 1.634 -0.135 0.351 0.714 0.571 CB 0.948 8 residues pruned to eliminate duplicates Z: 10 6.492 1.509 0.670 0.623 0.778 0.556 CB 0.983 10 residues pruned to eliminate duplicates Z: 13 11.098 1.731 0.462 0.635 0.833 0.750 CB 1.339 13 residues pruned to eliminate duplicates Z: 14 6.080 1.879 0.377 0.424 0.615 0.385 CB 1.147 14 residues pruned to eliminate duplicates Z: 6 2.610 1.646 0.230 0.325 0.800 0.600 CB 0.873 Z: 8 5.014 1.509 0.274 0.500 0.857 0.429 CB 1.149 8 residues pruned to eliminate duplicates Z: 10 9.272 1.967 0.436 0.685 0.889 0.778 CB 1.039 Z: 16 4.497 1.801 0.216 0.385 0.667 0.600 CB 0.899 14 residues pruned to eliminate duplicates Z: 9 13.835 1.824 0.478 0.831 1.000 0.875 CB 1.363 9 residues pruned to eliminate duplicates Z: 9 4.611 1.481 0.667 0.464 0.875 0.375 CB 0.783 Z: 6 2.347 1.677 -0.108 0.389 0.800 0.400 CB 0.987 5 residues pruned to eliminate duplicates Z: 8 3.581 1.549 0.549 0.345 0.857 0.286 CB 0.779 Z: 8 10.196 1.831 0.570 0.561 0.857 0.571 N 1.474 8 residues pruned to eliminate duplicates Z: 7 4.017 1.540 0.782 0.262 0.667 0.333 N 1.176 Z: 11 5.323 1.739 0.076 0.583 0.800 0.500 CB 1.038 8 residues pruned to eliminate duplicates Z: 7 2.953 1.532 0.721 0.211 0.667 0.167 CB 0.965 Z: 8 5.267 1.301 0.397 0.473 1.000 0.714 N 1.126 Z: 14 7.044 1.551 0.253 0.568 0.923 0.615 CB 1.020 14 residues pruned to eliminate duplicates 7 1.973 1.349 0.330 0.389 0.833 0.333 N 0.605 ? Z: 11 3.801 1.362 0.575 0.342 0.700 0.600 CB 0.950 Z: 7 8.078 1.564 1.447 0.596 0.833 0.500 CB 0.943 Z: 7 3.705 1.582 0.426 0.614 0.667 0.667 CB 0.903 Z: 6 3.102 1.735 0.092 0.414 0.600 0.400 C 1.335 Z: 7 2.273 1.676 0.084 0.249 0.667 0.333 CB 1.022 Z: 9 7.035 1.552 0.412 0.495 1.000 0.375 CB 1.141 8 residues pruned to eliminate duplicates Z: 6 3.669 1.687 0.214 0.360 1.000 0.800 CB 0.932 Z: 14 7.597 1.695 0.364 0.372 0.846 0.385 CB 1.235 14 residues pruned to eliminate duplicates Z: 6 4.531 1.513 0.767 0.205 0.800 0.600 O 1.344 6 1.201 1.235 0.523 0.409 0.600 0.600 CB 0.524 ? Z: 16 5.859 1.859 0.242 0.484 0.867 0.467 CB 0.769 16 residues pruned to eliminate duplicates Z: 7 2.485 1.335 0.409 0.367 0.667 0.667 CB 0.933 Z: 11 4.037 1.669 0.467 0.290 0.800 0.400 CB 0.825 Z: 6 4.032 1.392 0.339 0.441 1.000 0.800 N 1.028 Z: 8 2.731 1.357 0.192 0.347 0.857 0.429 CB 0.879 Z: 6 6.152 1.510 0.356 0.886 1.000 1.000 O 0.969 Z: 13 17.511 1.923 0.521 0.835 0.833 0.750 CB 1.554 14 residues pruned to eliminate duplicates Z: 8 5.285 1.628 0.351 0.542 0.857 0.714 CB 1.016 Z: 6 2.194 1.348 0.444 0.298 0.600 0.400 CB 1.052 Z: 6 4.245 1.465 0.596 0.374 0.800 0.600 CB 1.161 Z: 6 3.260 1.534 0.213 0.365 0.800 0.600 O 1.132 Z: 7 9.502 1.737 0.460 0.781 1.000 0.833 CB 1.194 Z: 22 12.204 1.866 0.356 0.478 0.810 0.524 CB 1.330 22 residues pruned to eliminate duplicates Z: 9 3.953 1.844 -0.054 0.532 0.875 0.625 CB 0.887 8 residues pruned to eliminate duplicates Z: 11 5.800 1.613 0.497 0.548 0.900 0.600 CB 0.806 9 residues pruned to eliminate duplicates Z: 17 9.178 1.942 0.171 0.476 0.938 0.562 CB 1.102 17 residues pruned to eliminate duplicates 6 1.664 1.410 0.409 0.297 0.800 0.600 N 0.587 ? Z: 11 3.076 1.523 0.321 0.221 0.700 0.300 CB 0.958 Z: 9 4.777 1.594 0.473 0.359 0.750 0.500 N 1.117 Z: 8 4.195 1.730 0.161 0.791 0.857 0.714 CB 0.714 Z: 6 2.779 1.463 0.366 0.430 0.600 0.400 N 1.114 9 1.134 1.383 -0.234 0.084 0.750 0.375 CB 0.864 ? Z: 9 4.191 1.733 0.480 0.378 0.625 0.375 CB 1.052 7 residues pruned to eliminate duplicates Z: 10 6.324 1.815 0.201 0.755 1.000 0.667 CB 0.771 10 residues pruned to eliminate duplicates 6 1.285 1.315 0.441 0.334 0.800 0.400 CB 0.454 ? Z: 6 6.609 1.527 0.307 0.803 1.000 0.800 N 1.137 6 residues pruned to eliminate duplicates Z: 6 3.377 1.259 0.563 0.836 0.800 0.600 CB 0.718 Z: 13 5.231 1.539 0.338 0.301 0.750 0.500 CB 1.221 7 residues pruned to eliminate duplicates Z: 8 2.147 1.171 0.287 0.213 0.857 0.571 N 0.881 Z: 9 3.487 1.414 -0.180 0.632 0.875 0.250 CB 1.074 Z: 6 3.213 1.275 0.445 0.473 1.000 0.600 CB 0.802 Z: 6 2.858 1.975 -0.073 0.289 0.800 0.200 CB 1.106 Z: 11 8.512 1.649 0.625 0.397 0.900 0.400 O 1.244 Z: 8 3.480 1.575 0.082 0.397 0.714 0.286 O 1.205 Z: 11 8.248 1.750 0.359 0.595 0.900 0.900 CB 1.114 11 residues pruned to eliminate duplicates Z: 6 4.025 1.732 0.157 0.308 0.800 0.600 CB 1.390 Z: 10 12.106 1.672 0.833 0.750 0.889 0.889 CB 1.185 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.690 1.704 0.369 0.477 0.857 0.714 O 1.295 6 residues pruned to eliminate duplicates Z: 6 4.547 1.670 0.164 0.436 1.000 0.000 CB 1.118 5 residues pruned to eliminate duplicates Z: 7 4.766 1.521 0.327 0.408 0.833 0.333 O 1.275 7 residues pruned to eliminate duplicates Z: 6 3.943 1.567 0.322 0.612 1.000 1.000 CB 0.765 6 residues pruned to eliminate duplicates Z: 7 3.244 1.830 -0.256 0.687 0.833 0.500 CB 0.983 7 residues pruned to eliminate duplicates Z: 9 5.238 1.559 0.300 0.583 0.875 0.500 CB 0.964 Z: 6 4.431 1.509 0.352 0.478 1.000 0.800 O 0.994 Z: 6 3.535 1.278 0.543 0.382 1.000 0.600 N 0.909 4 residues pruned to eliminate duplicates Z: 9 3.557 1.398 0.512 0.297 0.750 0.500 CB 0.996 6 1.281 1.329 0.722 0.264 0.600 0.400 CA 0.546 ? Z: 6 4.279 1.729 0.167 0.271 1.000 0.400 N 1.230 6 residues pruned to eliminate duplicates Z: 11 8.626 1.790 0.344 0.421 1.000 0.700 CB 1.231 11 residues pruned to eliminate duplicates Z: 11 9.469 1.843 0.339 0.627 0.900 0.900 CB 1.196 11 residues pruned to eliminate duplicates Z: 9 11.238 1.813 0.799 0.522 0.875 0.625 CB 1.362 10 residues pruned to eliminate duplicates Z: 6 2.678 1.532 0.452 0.190 0.800 0.400 CB 0.975 Z: 8 5.777 1.469 0.476 0.378 1.000 0.714 N 1.146 Z: 6 5.489 1.475 0.547 0.486 1.000 0.800 CB 1.091 Z: 7 5.724 1.166 0.946 0.535 1.000 1.000 CB 0.995 Z: 8 10.634 1.799 0.822 0.864 0.857 0.143 CB 1.049 7 residues pruned to eliminate duplicates Z: 8 7.755 1.806 0.607 0.793 0.857 0.429 CB 0.911 8 residues pruned to eliminate duplicates Z: 9 7.144 1.863 0.391 0.668 0.875 0.500 CB 0.953 7 residues pruned to eliminate duplicates Z: 6 10.715 1.912 0.574 0.848 1.000 0.800 CB 1.181 6 residues pruned to eliminate duplicates Z: 7 8.419 1.974 0.519 0.719 1.000 0.167 CB 0.941 7 residues pruned to eliminate duplicates Z: 10 9.842 1.777 0.575 0.619 1.000 0.333 CB 1.047 10 residues pruned to eliminate duplicates Z: 8 8.663 1.979 0.384 0.583 1.000 0.714 CB 1.104 8 residues pruned to eliminate duplicates Z: 7 6.252 1.787 0.508 0.572 0.833 0.333 CB 1.061 7 residues pruned to eliminate duplicates Z: 8 5.756 1.679 0.352 0.606 0.714 0.571 CB 1.213 9 residues pruned to eliminate duplicates Z: 8 5.769 1.306 0.391 0.724 1.000 0.571 CB 0.980 7 residues pruned to eliminate duplicates Z: 6 9.312 1.559 0.719 0.741 1.000 0.600 O 1.252 7 residues pruned to eliminate duplicates Z: 6 8.405 1.582 0.640 0.794 1.000 0.800 CB 1.120 6 residues pruned to eliminate duplicates Z: 10 7.126 1.750 0.691 0.320 0.667 0.111 CB 1.468 Z: 6 5.909 1.505 0.994 0.460 0.800 0.600 N 1.147 6 residues pruned to eliminate duplicates Z: 9 13.902 2.204 0.760 0.462 0.750 0.625 CB 1.756 10 residues pruned to eliminate duplicates Z: 7 7.096 1.484 0.811 0.501 1.000 0.667 CA 1.077 4 residues pruned to eliminate duplicates Z: 6 4.116 1.227 0.565 0.488 1.000 1.000 C 0.971 6 residues pruned to eliminate duplicates Z: 12 7.471 1.948 0.268 0.289 0.727 0.455 CB 1.589 12 residues pruned to eliminate duplicates Z: 12 9.315 1.862 0.231 0.488 0.818 0.455 CB 1.515 12 residues pruned to eliminate duplicates Z: 13 8.487 1.870 0.269 0.379 0.917 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 10 10.867 1.985 0.167 0.588 0.889 0.556 CB 1.617 10 residues pruned to eliminate duplicates Z: 11 7.377 1.933 0.348 0.515 0.700 0.700 CB 1.260 11 residues pruned to eliminate duplicates Z: 6 16.422 2.189 0.571 0.665 1.000 0.600 N 1.834 9 residues pruned to eliminate duplicates Z: 9 10.510 1.768 0.421 0.803 0.875 0.625 CB 1.298 9 residues pruned to eliminate duplicates Z: 12 10.400 1.876 0.465 0.443 0.818 0.364 CB 1.479 12 residues pruned to eliminate duplicates Z: 11 8.365 1.847 0.472 0.413 0.900 0.500 CB 1.184 10 residues pruned to eliminate duplicates Z: 8 14.645 2.066 0.598 0.799 1.000 0.714 CB 1.290 9 residues pruned to eliminate duplicates Z: 7 6.856 1.901 0.325 0.348 0.833 0.667 O 1.572 3 residues pruned to eliminate duplicates Z: 13 14.812 2.042 0.498 0.598 0.750 0.333 N 1.698 13 residues pruned to eliminate duplicates Z: 18 13.339 2.050 0.664 0.400 0.647 0.353 CB 1.628 17 residues pruned to eliminate duplicates Z: 11 14.089 1.955 0.592 0.651 0.800 0.600 CB 1.555 11 residues pruned to eliminate duplicates Z: 17 12.857 2.077 0.459 0.395 0.812 0.562 CB 1.458 24 residues pruned to eliminate duplicates Z: 11 10.544 2.048 0.513 0.602 0.600 0.400 CB 1.627 11 residues pruned to eliminate duplicates Z: 16 14.222 2.038 0.510 0.476 0.867 0.467 CB 1.411 17 residues pruned to eliminate duplicates Z: 13 10.018 1.718 0.590 0.702 0.750 0.500 CB 1.175 13 residues pruned to eliminate duplicates Z: 17 11.109 2.117 0.446 0.497 0.562 0.312 N 1.618 17 residues pruned to eliminate duplicates Z: 15 13.582 2.114 0.322 0.575 0.857 0.500 CB 1.410 15 residues pruned to eliminate duplicates Z: 11 8.598 2.181 0.318 0.475 0.600 0.400 N 1.616 11 residues pruned to eliminate duplicates Z: 15 10.267 2.150 0.351 0.419 0.786 0.500 CB 1.308 15 residues pruned to eliminate duplicates Z: 25 18.232 2.056 0.612 0.488 0.792 0.375 CB 1.435 23 residues pruned to eliminate duplicates Z: 7 2.473 1.513 0.386 0.370 0.500 0.333 N 1.107 7 residues pruned to eliminate duplicates Z: 11 6.463 2.018 0.252 0.352 0.800 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 17 12.597 2.100 0.340 0.458 0.875 0.375 CB 1.336 17 residues pruned to eliminate duplicates Z: 12 4.513 1.919 0.238 0.339 0.818 0.364 CB 0.834 12 residues pruned to eliminate duplicates Z: 22 9.072 1.902 0.281 0.403 0.762 0.333 CB 1.181 22 residues pruned to eliminate duplicates Z: 19 11.801 2.025 0.385 0.439 0.778 0.444 CB 1.359 19 residues pruned to eliminate duplicates Z: 26 16.363 2.020 0.463 0.506 0.800 0.560 CB 1.375 26 residues pruned to eliminate duplicates Z: 7 4.401 1.696 0.221 0.442 0.833 0.667 CB 1.105 4 residues pruned to eliminate duplicates Z: 16 16.439 1.733 0.657 0.854 0.933 0.867 CB 1.170 16 residues pruned to eliminate duplicates Z: 31 16.735 1.828 0.504 0.476 0.867 0.567 N 1.314 31 residues pruned to eliminate duplicates Z: 16 13.815 1.860 0.299 0.706 0.933 0.733 CB 1.311 16 residues pruned to eliminate duplicates Z: 11 10.528 1.788 0.397 0.593 0.900 0.300 N 1.355 11 residues pruned to eliminate duplicates Z: 13 5.805 1.641 0.302 0.544 0.750 0.583 N 1.002 13 residues pruned to eliminate duplicates Z: 22 9.376 1.740 0.216 0.529 0.762 0.524 CB 1.234 22 residues pruned to eliminate duplicates Z: 17 13.952 1.871 0.336 0.735 0.875 0.562 CB 1.291 17 residues pruned to eliminate duplicates Z: 29 16.370 1.867 0.548 0.525 0.857 0.536 CB 1.218 29 residues pruned to eliminate duplicates Z: 15 14.298 1.886 0.443 0.735 0.857 0.500 CB 1.327 15 residues pruned to eliminate duplicates Z: 17 13.782 1.902 0.287 0.701 0.875 0.562 CB 1.339 17 residues pruned to eliminate duplicates Z: 21 8.107 1.776 0.282 0.510 0.700 0.350 CB 1.126 21 residues pruned to eliminate duplicates Z: 18 13.346 1.816 0.681 0.593 0.882 0.412 CB 1.099 18 residues pruned to eliminate duplicates Z: 18 13.656 1.834 0.413 0.650 0.882 0.588 CB 1.260 18 residues pruned to eliminate duplicates Z: 19 11.358 1.814 0.341 0.602 0.889 0.500 CB 1.124 19 residues pruned to eliminate duplicates Z: 18 14.020 1.834 0.492 0.603 0.882 0.647 CB 1.277 18 residues pruned to eliminate duplicates Z: 22 10.542 1.800 0.346 0.486 0.810 0.571 CB 1.189 22 residues pruned to eliminate duplicates Z: 31 20.429 1.933 0.507 0.558 0.867 0.567 CB 1.397 31 residues pruned to eliminate duplicates Z: 9 10.181 1.621 0.815 0.545 0.875 0.375 O 1.338 9 residues pruned to eliminate duplicates Z: 35 20.473 1.856 0.541 0.530 0.912 0.529 CB 1.308 35 residues pruned to eliminate duplicates Z: 6 10.574 1.697 0.656 0.723 1.000 0.600 O 1.376 6 residues pruned to eliminate duplicates Z: 32 18.207 1.896 0.556 0.529 0.806 0.516 CB 1.336 32 residues pruned to eliminate duplicates Z: 30 24.216 1.938 0.656 0.559 0.931 0.517 CB 1.421 30 residues pruned to eliminate duplicates Z: 9 9.812 1.705 0.902 0.455 0.875 0.625 N 1.280 9 residues pruned to eliminate duplicates Z: 11 17.108 2.026 0.624 0.626 0.900 0.600 CB 1.623 11 residues pruned to eliminate duplicates Z: 6 3.791 1.450 1.147 0.332 0.600 0.400 O 1.091 Z: 7 8.016 1.628 0.926 0.670 0.833 0.667 CB 1.070 Z: 8 5.130 1.535 0.778 0.568 0.714 0.286 CB 0.931 8 residues pruned to eliminate duplicates Z: 6 5.096 1.553 0.988 0.517 1.000 0.400 CB 0.726 6 residues pruned to eliminate duplicates Z: 8 6.843 1.576 0.914 0.509 0.714 0.286 CB 1.190 8 residues pruned to eliminate duplicates Z: 9 3.629 1.795 -0.126 0.374 0.875 0.625 CB 1.069 9 residues pruned to eliminate duplicates Z: 6 5.829 1.903 0.077 0.500 1.000 0.600 N 1.272 12 residues pruned to eliminate duplicates Z: 8 5.728 1.712 0.271 0.544 0.857 0.571 CB 1.112 6 residues pruned to eliminate duplicates Z: 6 6.412 1.527 0.282 0.825 1.000 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 17 9.181 1.857 0.179 0.487 0.938 0.688 CB 1.132 17 residues pruned to eliminate duplicates Z: 10 19.191 1.955 0.641 0.774 1.000 0.778 CB 1.565 13 residues pruned to eliminate duplicates Z: 14 15.521 1.755 0.490 0.720 1.000 0.538 CB 1.349 13 residues pruned to eliminate duplicates Z: 11 17.379 1.872 0.545 0.784 1.000 0.800 CB 1.480 9 residues pruned to eliminate duplicates Z: 12 16.796 1.824 0.524 0.750 1.000 0.636 CB 1.458 13 residues pruned to eliminate duplicates Z: 11 16.864 1.825 0.872 0.733 0.900 0.600 CB 1.406 25 residues pruned to eliminate duplicates Z: 9 18.030 2.014 0.799 0.787 1.000 0.625 CB 1.367 9 residues pruned to eliminate duplicates Z: 10 13.389 1.946 0.400 0.652 0.889 0.444 CB 1.599 10 residues pruned to eliminate duplicates Z: 10 12.912 1.971 0.331 0.679 0.889 0.444 N 1.566 10 residues pruned to eliminate duplicates Z: 10 14.104 1.929 0.465 0.691 0.889 0.667 N 1.571 10 residues pruned to eliminate duplicates Z: 15 13.077 1.729 0.595 0.606 0.786 0.429 N 1.458 12 residues pruned to eliminate duplicates Z: 6 8.035 1.794 0.392 0.794 0.800 0.800 CB 1.390 7 residues pruned to eliminate duplicates Z: 6 4.274 1.611 0.707 0.748 0.600 0.400 N 0.928 6 residues pruned to eliminate duplicates Z: 9 6.734 1.762 0.648 0.448 0.750 0.125 CB 1.153 7 residues pruned to eliminate duplicates Z: 7 13.369 1.849 0.777 0.666 1.000 0.500 CB 1.424 9 residues pruned to eliminate duplicates Z: 8 10.055 1.791 0.595 0.675 1.000 0.571 CB 1.133 8 residues pruned to eliminate duplicates Z: 10 6.902 1.623 0.723 0.622 0.889 0.444 CB 0.825 9 residues pruned to eliminate duplicates Z: 11 10.190 1.591 0.840 0.689 1.000 0.300 CB 0.926 10 residues pruned to eliminate duplicates Z: 6 9.831 2.106 0.273 0.678 0.800 0.800 N 1.741 7 residues pruned to eliminate duplicates Z: 7 6.387 1.948 0.202 0.306 0.833 0.333 N 1.659 7 residues pruned to eliminate duplicates Z: 9 9.133 1.904 0.109 0.623 1.000 0.500 N 1.362 6 residues pruned to eliminate duplicates Z: 7 10.182 2.017 0.756 0.593 0.833 0.500 N 1.288 7 residues pruned to eliminate duplicates Z: 7 8.792 1.921 0.617 0.664 0.833 0.333 N 1.191 7 residues pruned to eliminate duplicates Z: 13 10.939 1.683 0.476 0.701 0.750 0.583 CB 1.411 21 residues pruned to eliminate duplicates Z: 14 7.550 1.621 0.464 0.516 0.692 0.385 N 1.254 14 residues pruned to eliminate duplicates Z: 11 6.679 1.705 0.170 0.504 0.800 0.400 N 1.318 11 residues pruned to eliminate duplicates Z: 11 6.915 1.781 0.497 0.438 0.700 0.300 N 1.249 11 residues pruned to eliminate duplicates 6 1.313 1.403 0.478 0.291 0.800 0.800 CB 0.447 ? Z: 7 3.981 1.795 0.390 0.703 0.500 0.167 CB 1.083 Z: 9 11.631 1.767 0.854 0.785 0.875 0.250 CB 1.116 13 residues pruned to eliminate duplicates Z: 11 7.175 1.672 0.881 0.634 0.600 0.300 CB 1.061 10 residues pruned to eliminate duplicates Z: 8 5.036 1.852 0.743 0.562 0.571 0.429 CB 0.972 8 residues pruned to eliminate duplicates Z: 10 6.031 1.718 0.724 0.594 0.556 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 11 5.236 1.682 0.824 0.395 0.500 0.300 CB 1.206 11 residues pruned to eliminate duplicates Z: 9 6.537 1.880 0.728 0.620 0.500 0.125 CB 1.270 9 residues pruned to eliminate duplicates Z: 6 2.764 1.589 0.042 0.552 1.000 0.000 CB 0.709 Z: 6 3.879 1.324 0.624 0.358 0.800 0.400 CA 1.176 Z: 6 10.904 1.874 0.448 0.848 1.000 0.800 CB 1.332 8 residues pruned to eliminate duplicates Z: 10 12.659 1.658 0.536 0.891 1.000 0.889 CB 1.191 11 residues pruned to eliminate duplicates Z: 10 10.559 1.815 0.663 0.797 0.889 0.667 CB 1.012 8 residues pruned to eliminate duplicates Z: 6 4.405 1.807 0.466 0.687 0.800 0.600 CB 0.782 6 residues pruned to eliminate duplicates Z: 14 8.057 1.766 0.505 0.404 0.769 0.385 CB 1.210 11 residues pruned to eliminate duplicates Z: 7 7.924 1.846 0.727 0.626 0.833 0.500 CB 1.081 7 residues pruned to eliminate duplicates Z: 13 7.153 1.735 0.554 0.409 0.667 0.417 CB 1.265 13 residues pruned to eliminate duplicates 7 1.717 1.896 0.119 0.440 0.500 0.333 CB 0.703 ? Z: 13 7.225 1.697 0.388 0.544 0.833 0.500 CB 1.018 13 residues pruned to eliminate duplicates Z: 15 5.748 1.687 0.393 0.534 0.786 0.429 CB 0.804 15 residues pruned to eliminate duplicates Z: 10 7.153 1.815 0.507 0.646 0.889 0.667 CB 0.856 13 residues pruned to eliminate duplicates Z: 8 11.397 1.905 0.702 0.854 0.857 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 11 8.587 1.833 0.626 0.610 0.800 0.400 CB 1.027 11 residues pruned to eliminate duplicates Z: 8 6.690 1.523 0.530 0.555 0.857 0.714 N 1.201 8 residues pruned to eliminate duplicates Z: 8 10.574 1.589 0.774 0.722 0.857 0.571 CB 1.353 8 residues pruned to eliminate duplicates Z: 15 10.241 1.491 0.552 0.779 0.857 0.500 CB 1.079 14 residues pruned to eliminate duplicates Z: 12 11.962 1.704 0.457 0.843 0.909 0.909 CB 1.191 12 residues pruned to eliminate duplicates Z: 14 6.188 1.439 0.363 0.412 0.923 0.538 CB 1.040 Z: 8 8.991 1.535 0.486 0.724 1.000 0.857 N 1.217 14 residues pruned to eliminate duplicates Z: 9 5.102 1.372 0.556 0.617 0.875 0.750 CB 0.865 9 residues pruned to eliminate duplicates Z: 7 3.746 1.430 0.168 0.605 0.833 0.500 CB 0.995 7 residues pruned to eliminate duplicates Z: 11 10.448 1.719 0.466 0.683 0.900 0.700 N 1.231 11 residues pruned to eliminate duplicates Z: 8 16.284 1.880 0.814 0.704 1.000 0.857 N 1.499 8 residues pruned to eliminate duplicates Z: 7 14.067 1.898 0.565 0.822 1.000 0.833 CB 1.462 7 residues pruned to eliminate duplicates Z: 11 7.236 1.635 0.533 0.701 0.700 0.700 CB 1.086 10 residues pruned to eliminate duplicates Z: 10 18.745 1.871 0.648 0.857 1.000 1.000 N 1.493 11 residues pruned to eliminate duplicates Z: 10 19.966 1.886 0.671 0.847 1.000 1.000 N 1.568 10 residues pruned to eliminate duplicates Z: 10 16.406 1.847 0.613 0.815 0.889 0.778 N 1.570 10 residues pruned to eliminate duplicates Z: 11 8.945 1.734 0.289 0.668 0.900 0.300 CB 1.204 11 residues pruned to eliminate duplicates Z: 19 10.815 1.905 0.186 0.414 0.833 0.278 CB 1.480 18 residues pruned to eliminate duplicates Z: 10 5.609 1.637 0.480 0.436 0.667 0.222 O 1.237 10 residues pruned to eliminate duplicates Z: 16 13.428 1.866 0.524 0.421 0.867 0.533 N 1.528 23 residues pruned to eliminate duplicates Z: 6 6.030 1.669 0.481 0.530 0.800 0.200 N 1.324 6 residues pruned to eliminate duplicates Z: 13 12.417 2.092 0.320 0.460 0.833 0.500 N 1.623 17 residues pruned to eliminate duplicates Z: 10 9.202 1.744 0.611 0.600 0.889 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 22 8.667 1.712 0.601 0.233 0.714 0.238 N 1.317 13 residues pruned to eliminate duplicates Z: 17 10.545 1.900 0.304 0.290 0.875 0.375 CB 1.541 17 residues pruned to eliminate duplicates Z: 14 8.879 1.893 0.343 0.313 0.769 0.538 O 1.549 20 residues pruned to eliminate duplicates Z: 14 10.662 2.009 0.234 0.519 0.769 0.462 N 1.521 21 residues pruned to eliminate duplicates Z: 7 6.590 2.193 -0.061 0.692 0.833 0.667 CB 1.315 7 residues pruned to eliminate duplicates Z: 13 9.714 2.001 0.072 0.492 0.917 0.583 N 1.437 13 residues pruned to eliminate duplicates Z: 15 9.050 1.868 0.286 0.411 0.786 0.500 CB 1.407 15 residues pruned to eliminate duplicates Z: 20 12.162 1.864 0.311 0.368 0.895 0.526 N 1.470 22 residues pruned to eliminate duplicates Z: 22 11.124 1.850 0.205 0.468 0.857 0.524 N 1.312 20 residues pruned to eliminate duplicates Z: 6 5.478 1.403 0.485 0.802 1.000 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 8 4.014 1.539 0.391 0.498 0.571 0.286 N 1.243 8 residues pruned to eliminate duplicates Z: 14 6.933 1.775 0.442 0.474 0.692 0.462 N 1.115 14 residues pruned to eliminate duplicates Z: 11 8.954 1.563 0.601 0.526 0.900 0.500 N 1.226 10 residues pruned to eliminate duplicates Z: 9 6.320 1.551 0.784 0.443 0.750 0.375 N 1.142 9 residues pruned to eliminate duplicates Z: 13 8.531 1.556 0.467 0.567 0.917 0.417 N 1.104 20 residues pruned to eliminate duplicates Z: 12 5.543 1.607 0.371 0.450 0.727 0.273 N 1.098 9 residues pruned to eliminate duplicates Z: 10 12.247 1.735 0.652 0.823 0.778 0.667 CB 1.383 12 residues pruned to eliminate duplicates Z: 12 12.329 1.765 0.532 0.795 1.000 0.545 CB 1.062 12 residues pruned to eliminate duplicates Z: 12 16.156 1.675 0.723 0.746 1.000 0.545 CB 1.354 11 residues pruned to eliminate duplicates Z: 13 18.307 1.810 0.569 0.827 1.000 0.667 CB 1.403 14 residues pruned to eliminate duplicates Z: 14 12.638 1.787 0.346 0.774 0.846 0.615 CB 1.352 14 residues pruned to eliminate duplicates Z: 10 15.948 1.990 0.571 0.742 0.889 0.556 N 1.541 10 residues pruned to eliminate duplicates Z: 10 16.491 2.005 0.572 0.764 0.889 0.556 N 1.551 10 residues pruned to eliminate duplicates Z: 7 6.769 1.753 0.276 0.778 0.833 0.667 N 1.160 7 residues pruned to eliminate duplicates Z: 6 9.804 1.864 0.533 0.877 1.000 1.000 N 1.115 6 residues pruned to eliminate duplicates Z: 11 6.849 1.785 0.526 0.619 0.700 0.500 N 1.015 11 residues pruned to eliminate duplicates Z: 10 12.438 1.834 0.489 0.643 1.000 0.667 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 14.527 1.897 0.628 0.719 0.889 0.556 CB 1.448 10 residues pruned to eliminate duplicates Z: 12 8.537 1.851 0.420 0.420 0.727 0.364 N 1.463 12 residues pruned to eliminate duplicates Z: 10 11.495 1.901 0.357 0.527 0.889 0.556 N 1.628 10 residues pruned to eliminate duplicates Z: 12 9.840 1.762 0.235 0.577 0.909 0.455 CB 1.392 12 residues pruned to eliminate duplicates Z: 11 14.749 1.887 0.586 0.749 1.000 0.500 CB 1.248 11 residues pruned to eliminate duplicates Z: 10 17.638 1.918 0.652 0.789 1.000 0.667 CB 1.439 10 residues pruned to eliminate duplicates Z: 9 10.620 1.958 0.450 0.730 0.875 0.750 CB 1.229 9 residues pruned to eliminate duplicates Z: 7 4.638 1.654 0.303 0.227 0.833 0.333 O 1.449 7 residues pruned to eliminate duplicates Z: 6 5.695 1.615 0.488 0.469 0.800 0.400 CB 1.368 7 residues pruned to eliminate duplicates Z: 14 11.380 1.786 0.691 0.671 0.769 0.615 CB 1.160 14 residues pruned to eliminate duplicates Z: 9 6.334 1.965 0.543 0.558 0.625 0.250 CB 1.117 9 residues pruned to eliminate duplicates Z: 14 12.545 1.920 0.540 0.506 0.846 0.308 CB 1.382 11 residues pruned to eliminate duplicates Z: 10 13.854 1.819 0.848 0.659 0.889 0.222 CB 1.333 13 residues pruned to eliminate duplicates Z: 10 11.789 1.964 0.517 0.728 0.889 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 11 12.485 1.901 0.545 0.712 1.000 0.400 CB 1.108 11 residues pruned to eliminate duplicates Z: 11 12.353 2.084 0.435 0.593 0.900 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 10 7.333 2.112 0.562 0.447 0.667 0.333 CB 1.173 10 residues pruned to eliminate duplicates Z: 11 13.156 2.088 0.483 0.605 0.900 0.500 CB 1.351 11 residues pruned to eliminate duplicates Z: 16 10.469 1.871 0.473 0.515 0.800 0.333 CB 1.208 16 residues pruned to eliminate duplicates Z: 9 9.295 1.809 0.405 0.671 0.875 0.625 CB 1.262 8 residues pruned to eliminate duplicates Z: 7 10.594 1.819 0.948 0.682 0.833 0.333 O 1.239 7 residues pruned to eliminate duplicates Z: 9 6.369 1.830 0.262 0.473 0.750 0.125 CB 1.336 9 residues pruned to eliminate duplicates Z: 8 7.328 1.814 0.581 0.582 0.857 0.429 CB 1.041 8 residues pruned to eliminate duplicates Z: 8 10.839 1.755 0.496 0.712 1.000 0.571 CB 1.288 9 residues pruned to eliminate duplicates Z: 9 7.106 1.862 0.426 0.451 1.000 0.375 CB 0.995 9 residues pruned to eliminate duplicates Z: 7 2.599 1.480 0.255 0.341 0.667 0.667 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 5.256 1.446 1.056 0.395 1.000 0.400 CB 0.884 8 residues pruned to eliminate duplicates Z: 14 21.476 2.172 0.359 0.750 1.000 0.769 CB 1.615 14 residues pruned to eliminate duplicates Z: 12 14.227 2.188 0.298 0.598 0.909 0.636 CB 1.513 12 residues pruned to eliminate duplicates Z: 27 18.283 2.088 0.426 0.495 0.885 0.692 CB 1.367 27 residues pruned to eliminate duplicates Z: 23 14.086 2.086 0.247 0.428 0.909 0.409 CB 1.369 23 residues pruned to eliminate duplicates Z: 27 15.250 2.048 0.339 0.401 0.885 0.423 CB 1.368 27 residues pruned to eliminate duplicates Z: 12 16.377 2.166 0.473 0.648 0.818 0.636 CB 1.648 12 residues pruned to eliminate duplicates Z: 21 16.801 2.165 0.335 0.531 0.900 0.600 CB 1.400 21 residues pruned to eliminate duplicates Z: 21 18.245 2.156 0.425 0.484 0.950 0.350 CB 1.421 21 residues pruned to eliminate duplicates Z: 23 13.977 2.135 0.222 0.476 0.909 0.545 CB 1.287 23 residues pruned to eliminate duplicates Z: 27 16.728 2.057 0.330 0.481 0.846 0.500 CB 1.445 27 residues pruned to eliminate duplicates Z: 17 10.238 2.035 0.371 0.405 0.812 0.688 CB 1.247 17 residues pruned to eliminate duplicates Z: 21 17.459 2.167 0.373 0.532 0.900 0.650 CB 1.413 21 residues pruned to eliminate duplicates Z: 25 16.015 2.087 0.460 0.439 0.833 0.667 CB 1.371 25 residues pruned to eliminate duplicates Z: 21 14.862 2.135 0.364 0.526 0.750 0.550 CB 1.483 21 residues pruned to eliminate duplicates Z: 25 12.948 2.056 0.304 0.461 0.750 0.375 CB 1.368 25 residues pruned to eliminate duplicates Z: 23 18.236 2.106 0.308 0.559 0.909 0.636 CB 1.466 23 residues pruned to eliminate duplicates Z: 25 11.099 1.996 0.388 0.480 0.750 0.417 CB 1.112 25 residues pruned to eliminate duplicates Z: 26 16.577 2.042 0.365 0.487 0.880 0.440 CB 1.369 26 residues pruned to eliminate duplicates Z: 6 12.668 1.856 0.551 0.701 1.000 0.600 CB 1.638 Z: 13 13.145 2.018 0.305 0.836 0.917 0.667 CB 1.176 13 residues pruned to eliminate duplicates Z: 30 13.751 1.995 0.405 0.454 0.862 0.414 CB 1.108 30 residues pruned to eliminate duplicates Z: 23 17.198 1.953 0.574 0.600 0.864 0.591 CB 1.256 23 residues pruned to eliminate duplicates Z: 18 15.571 2.081 0.399 0.657 0.882 0.824 CB 1.271 18 residues pruned to eliminate duplicates Z: 19 19.113 2.019 0.584 0.732 0.944 0.611 CB 1.211 42 residues pruned to eliminate duplicates Z: 12 13.202 2.055 0.406 0.859 0.909 0.818 CB 1.115 12 residues pruned to eliminate duplicates Z: 25 17.488 1.933 0.591 0.526 0.875 0.708 CB 1.292 24 residues pruned to eliminate duplicates Z: 19 18.927 1.857 0.674 0.803 0.889 0.500 CB 1.239 19 residues pruned to eliminate duplicates Z: 22 15.874 1.967 0.490 0.528 0.905 0.619 CB 1.272 22 residues pruned to eliminate duplicates Z: 21 16.327 1.976 0.596 0.534 0.850 0.500 CB 1.317 21 residues pruned to eliminate duplicates Z: 24 12.298 1.911 0.573 0.574 0.783 0.565 CB 1.015 24 residues pruned to eliminate duplicates Z: 20 14.227 2.066 0.634 0.590 0.842 0.526 CB 1.053 20 residues pruned to eliminate duplicates Z: 33 19.695 2.054 0.574 0.532 0.812 0.594 CB 1.284 33 residues pruned to eliminate duplicates Z: 14 8.788 2.050 0.352 0.344 0.923 0.462 CB 1.129 14 residues pruned to eliminate duplicates Z: 15 12.975 1.987 0.685 0.519 0.929 0.500 CB 1.095 15 residues pruned to eliminate duplicates Z: 14 11.363 2.022 0.635 0.433 0.846 0.462 CB 1.208 14 residues pruned to eliminate duplicates Z: 11 11.239 2.204 0.520 0.484 0.900 0.600 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 10.408 2.149 0.791 0.414 0.727 0.545 CB 1.227 12 residues pruned to eliminate duplicates Z: 12 10.659 2.142 0.694 0.473 0.818 0.636 CB 1.112 12 residues pruned to eliminate duplicates Z: 17 9.992 1.962 0.510 0.529 0.812 0.750 CB 1.009 17 residues pruned to eliminate duplicates Z: 17 13.177 1.958 0.816 0.550 0.875 0.812 CB 1.009 17 residues pruned to eliminate duplicates Z: 12 9.495 2.146 0.540 0.471 0.818 0.636 CB 1.090 12 residues pruned to eliminate duplicates Z: 12 11.615 2.196 0.638 0.550 0.818 0.727 CB 1.134 12 residues pruned to eliminate duplicates Z: 24 10.650 1.973 0.463 0.301 0.696 0.391 CB 1.380 24 residues pruned to eliminate duplicates Z: 8 5.372 1.895 0.334 0.285 0.857 0.286 CB 1.193 8 residues pruned to eliminate duplicates Z: 9 3.017 1.799 0.283 0.111 0.625 0.375 CB 1.211 9 residues pruned to eliminate duplicates Z: 10 3.572 1.837 0.446 0.234 0.444 0.222 O 1.374 10 residues pruned to eliminate duplicates Z: 6 5.901 2.159 0.131 0.342 0.800 0.400 CB 1.604 6 residues pruned to eliminate duplicates Z: 7 4.030 1.962 0.490 0.291 0.500 0.333 CB 1.422 7 residues pruned to eliminate duplicates Z: 7 6.083 1.992 0.746 0.284 0.667 0.167 N 1.366 7 residues pruned to eliminate duplicates Z: 13 8.310 1.894 0.463 0.338 0.833 0.417 CB 1.241 13 residues pruned to eliminate duplicates Z: 6 3.472 1.580 0.050 0.480 0.800 0.400 N 1.193 6 residues pruned to eliminate duplicates Z: 26 8.405 1.755 0.429 0.185 0.760 0.320 CB 1.287 26 residues pruned to eliminate duplicates Z: 17 7.234 1.703 0.301 0.342 0.812 0.625 CB 1.193 6 residues pruned to eliminate duplicates 493 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 11 E: 6 F: 30 G: 9 H: 11 I: 12 J: 11 K: 8 L: 8 M: 14 N: 8 O: 10 P: 6 Q: 9 R: 6 S: 11 T: 9 U: 6 V: 6 W: 8 X: 27 Y: 33 Z: 14 Z: 14 Z: 9 Z: 12 Z: 11 Z: 12 Z: 8 Z: 10 Z: 27 Z: 13 Z: 10 Z: 14 Z: 8 Z: 10 Z: 27 Z: 11 CC for partial structure against native data = 17.83 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.496, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.565, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.624, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.626, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, 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) 4255 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 957 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 18.119 1.967 0.693 0.838 1.000 0.857 CB 1.086 B: 9 11.855 2.008 0.628 0.519 0.750 0.375 N 1.678 C: 7 9.238 2.096 0.408 0.538 0.833 0.667 CB 1.478 D: 6 3.717 1.696 0.403 0.578 0.600 0.600 O 1.081 6 residues pruned to eliminate duplicates E: 14 6.981 1.941 0.263 0.355 0.769 0.538 N 1.201 F: 6 7.609 1.928 0.333 0.650 0.800 0.600 CB 1.440 G: 9 8.375 1.807 0.538 0.529 0.750 0.625 CB 1.381 H: 12 8.981 1.822 0.622 0.778 0.727 0.636 CB 0.986 I: 18 13.929 1.862 0.480 0.840 0.882 0.824 CB 1.037 19 residues pruned to eliminate duplicates J: 9 5.728 1.812 0.305 0.760 0.875 0.750 CB 0.777 K: 7 12.751 1.847 0.913 0.435 1.000 0.333 CB 1.576 7 residues pruned to eliminate duplicates 7 1.913 1.571 0.098 0.247 0.833 0.500 CB 0.728 ? L: 11 4.473 1.924 0.189 0.404 0.800 0.300 CB 0.855 M: 8 7.805 2.075 0.283 0.506 0.857 0.429 CB 1.285 8 residues pruned to eliminate duplicates N: 8 15.376 2.020 0.658 0.485 1.000 0.714 CB 1.761 O: 8 9.061 2.147 0.933 0.523 0.571 0.571 CB 1.412 P: 16 15.963 1.706 0.477 0.776 1.000 0.600 CB 1.281 Q: 10 10.976 1.926 0.446 0.786 0.778 0.556 CB 1.313 10 residues pruned to eliminate duplicates R: 14 14.730 1.973 0.448 0.769 0.923 0.769 CB 1.221 14 residues pruned to eliminate duplicates S: 6 7.179 1.954 -0.092 0.838 1.000 0.400 CB 1.352 T: 7 8.194 1.814 0.956 0.692 0.833 0.500 CB 0.949 U: 6 3.787 1.891 -0.125 0.606 0.800 0.600 CB 1.156 4 residues pruned to eliminate duplicates V: 11 19.359 1.927 0.591 0.792 1.000 0.900 CB 1.545 12 residues pruned to eliminate duplicates W: 24 15.117 1.876 0.664 0.455 0.826 0.478 CB 1.280 X: 9 10.380 1.859 0.519 0.649 0.750 0.375 O 1.509 Y: 7 8.427 1.847 0.410 0.549 0.833 0.500 N 1.511 6 residues pruned to eliminate duplicates Z: 6 6.605 1.667 0.351 0.779 1.000 1.000 CB 1.026 6 residues pruned to eliminate duplicates Z: 13 6.842 1.697 0.494 0.380 0.667 0.333 CB 1.329 Z: 6 3.045 1.872 0.024 0.781 0.800 0.800 CB 0.693 Z: 6 12.154 1.975 0.726 0.674 1.000 0.800 CA 1.358 6 residues pruned to eliminate duplicates Z: 6 4.313 1.506 0.604 0.411 0.800 0.400 CB 1.095 Z: 7 7.655 1.969 0.413 0.816 0.833 0.500 CB 1.024 Z: 13 7.995 1.899 0.647 0.881 0.833 0.833 CB 0.641 Z: 11 4.791 1.618 -0.016 0.708 0.900 0.700 CB 0.874 8 residues pruned to eliminate duplicates Z: 6 4.598 1.797 0.111 0.496 0.800 0.600 CB 1.292 6 residues pruned to eliminate duplicates Z: 8 7.155 2.227 0.420 0.471 0.714 0.571 CB 1.233 Z: 8 6.738 1.949 0.133 0.675 0.857 0.571 CB 1.145 Z: 21 11.582 1.911 0.251 0.426 0.850 0.350 CB 1.376 23 residues pruned to eliminate duplicates Z: 16 12.523 1.840 0.292 0.882 1.000 0.933 CB 0.984 16 residues pruned to eliminate duplicates Z: 12 8.387 1.854 0.481 0.640 0.909 0.364 CB 0.889 12 residues pruned to eliminate duplicates Z: 7 5.747 2.081 -0.022 0.658 0.833 0.667 CB 1.195 Z: 22 13.106 1.954 0.430 0.456 0.762 0.381 CB 1.405 Z: 7 5.424 1.708 -0.041 0.482 1.000 0.667 CB 1.376 Z: 18 15.830 1.613 0.455 0.827 1.000 0.706 CB 1.233 Z: 13 7.608 1.591 0.385 0.532 0.833 0.667 CB 1.159 Z: 9 7.567 1.879 0.735 0.771 0.750 0.500 CB 0.861 Z: 7 5.543 1.762 0.161 0.717 0.833 0.500 CB 1.091 Z: 10 10.508 1.987 0.418 0.870 0.889 0.667 CB 1.020 10 residues pruned to eliminate duplicates Z: 6 2.423 1.470 0.511 0.363 0.600 0.400 N 0.941 Z: 20 8.516 1.892 0.276 0.371 0.737 0.421 CB 1.262 20 residues pruned to eliminate duplicates Z: 14 11.477 1.918 0.491 0.459 0.846 0.615 CB 1.372 14 residues pruned to eliminate duplicates Z: 31 16.005 1.850 0.401 0.489 0.867 0.367 CB 1.314 41 residues pruned to eliminate duplicates Z: 7 5.488 1.651 0.098 0.833 0.833 0.833 CB 1.112 Z: 7 5.425 1.750 0.048 0.523 1.000 0.500 CB 1.180 Z: 9 6.610 1.848 0.438 0.309 0.750 0.500 CB 1.450 9 residues pruned to eliminate duplicates Z: 9 9.039 1.929 0.369 0.762 0.875 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 12 11.179 1.792 0.594 0.412 0.818 0.455 N 1.581 9 residues pruned to eliminate duplicates Z: 14 6.730 1.831 0.430 0.280 0.692 0.538 CB 1.321 Z: 6 2.692 1.475 0.440 0.466 0.600 0.600 CB 0.978 Z: 10 10.933 1.843 0.402 0.768 0.889 0.333 CB 1.252 8 residues pruned to eliminate duplicates Z: 13 7.738 1.954 0.432 0.343 0.667 0.500 CB 1.421 Z: 6 2.418 1.730 0.365 0.316 0.600 0.400 CB 0.935 Z: 10 5.773 1.722 0.401 0.257 0.778 0.444 CB 1.355 Z: 6 2.034 1.373 0.140 0.393 0.800 0.400 CB 0.813 Z: 6 6.238 1.759 0.337 0.844 0.800 0.600 N 1.104 7 residues pruned to eliminate duplicates Z: 8 6.627 1.719 0.141 0.583 1.000 0.714 CB 1.179 7 residues pruned to eliminate duplicates Z: 6 5.915 1.921 0.328 0.823 1.000 0.800 CB 0.784 Z: 8 8.478 1.820 0.766 0.486 0.714 0.571 CB 1.416 Z: 6 7.240 2.172 0.378 0.699 0.800 0.400 CB 1.128 Z: 9 18.292 1.913 1.037 0.635 0.875 0.625 O 1.672 10 residues pruned to eliminate duplicates Z: 9 11.541 1.946 0.778 0.851 0.875 0.750 CB 0.997 9 residues pruned to eliminate duplicates Z: 19 15.671 1.806 0.713 0.882 1.000 0.722 CB 0.864 15 residues pruned to eliminate duplicates Z: 13 9.548 2.103 0.646 0.540 0.833 0.667 CB 0.919 8 residues pruned to eliminate duplicates Z: 8 5.326 1.897 0.024 0.728 1.000 0.571 CB 0.843 8 residues pruned to eliminate duplicates Z: 7 3.319 1.743 -0.026 0.548 1.000 0.667 CB 0.762 Z: 14 12.063 2.060 0.589 0.565 0.846 0.615 CB 1.134 8 residues pruned to eliminate duplicates Z: 10 12.682 1.897 0.550 0.778 0.778 0.667 CB 1.446 10 residues pruned to eliminate duplicates Z: 14 5.616 1.848 0.359 0.337 0.769 0.615 CB 0.964 Z: 12 6.857 1.702 0.163 0.779 0.818 0.727 CB 0.998 Z: 6 2.723 1.696 0.711 0.699 0.800 0.200 CB 0.437 3 residues pruned to eliminate duplicates Z: 7 6.409 1.808 0.409 0.834 1.000 0.833 CB 0.770 6 1.700 1.895 -0.042 0.409 0.600 0.600 CB 0.768 ? Z: 8 9.699 1.754 0.439 0.748 0.857 0.714 CB 1.357 7 residues pruned to eliminate duplicates Z: 7 4.340 1.673 0.955 0.705 0.833 0.667 CB 0.539 Z: 16 12.185 1.869 0.337 0.584 0.933 0.600 CB 1.244 Z: 9 3.191 1.449 0.838 0.294 0.500 0.125 N 1.066 Z: 11 11.589 2.041 0.097 0.795 1.000 0.800 CB 1.263 11 residues pruned to eliminate duplicates Z: 6 6.327 1.876 -0.199 0.860 1.000 0.800 CB 1.385 Z: 10 8.781 1.734 0.315 0.583 0.889 0.667 N 1.333 11 residues pruned to eliminate duplicates Z: 9 7.660 1.781 0.384 0.779 0.875 0.750 CB 0.981 9 residues pruned to eliminate duplicates Z: 9 9.640 1.911 0.732 0.683 0.750 0.625 CB 1.161 Z: 6 5.827 1.923 0.212 0.898 1.000 1.000 CB 0.800 Z: 13 9.954 1.753 0.470 0.650 0.750 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 6 4.929 1.891 0.225 0.399 0.800 0.400 CB 1.323 Z: 15 4.809 1.706 0.249 0.347 0.643 0.571 CB 1.108 11 residues pruned to eliminate duplicates Z: 9 7.088 1.852 0.406 0.853 0.875 0.750 CB 0.813 Z: 7 7.345 1.718 0.658 0.403 0.833 0.500 CB 1.399 Z: 18 7.706 1.894 0.669 0.370 0.765 0.529 CB 0.889 18 residues pruned to eliminate duplicates Z: 7 5.355 1.798 0.122 0.506 0.833 0.500 CB 1.293 Z: 7 4.766 1.741 0.017 0.500 0.833 0.667 CB 1.319 Z: 7 3.112 1.534 0.944 0.248 0.500 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 6 2.292 1.379 -0.052 0.524 0.800 0.600 O 0.958 Z: 7 4.097 1.692 0.410 0.370 0.667 0.500 CB 1.208 Z: 9 6.688 1.813 0.223 0.510 0.875 0.500 CB 1.206 Z: 13 16.344 1.911 0.602 0.656 0.833 0.500 CB 1.600 13 residues pruned to eliminate duplicates Z: 6 5.316 1.921 0.358 0.532 0.600 0.600 N 1.472 Z: 6 3.769 1.693 0.464 0.760 0.800 0.800 CB 0.675 Z: 10 4.518 1.450 0.611 0.541 0.889 0.444 CB 0.696 Z: 18 14.890 1.863 0.554 0.886 0.824 0.824 CB 1.093 18 residues pruned to eliminate duplicates Z: 9 2.947 2.007 0.294 0.268 0.625 0.250 CB 0.835 Z: 13 16.473 1.735 0.539 0.871 1.000 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 9 12.068 1.764 0.335 0.816 1.000 0.625 O 1.376 10 residues pruned to eliminate duplicates Z: 8 2.079 1.276 0.590 0.341 0.571 0.286 CB 0.806 Z: 8 7.042 2.109 0.059 0.543 0.857 0.714 CB 1.333 9 residues pruned to eliminate duplicates Z: 14 5.410 1.816 0.403 0.879 1.000 0.692 CB 0.427 14 residues pruned to eliminate duplicates Z: 10 9.335 1.715 0.595 0.706 0.889 0.556 CB 1.061 Z: 7 4.568 1.595 0.261 0.521 0.667 0.500 C 1.361 Z: 11 9.447 1.796 0.253 0.480 1.000 0.500 N 1.354 12 residues pruned to eliminate duplicates Z: 9 2.569 1.639 0.140 0.261 0.625 0.250 CB 1.022 Z: 9 5.202 1.675 0.197 0.363 0.875 0.500 CB 1.215 Z: 8 12.890 1.847 0.443 0.800 1.000 0.571 N 1.406 Z: 11 3.090 1.589 0.333 0.233 0.600 0.200 CB 1.049 Z: 13 12.235 1.652 0.457 0.711 0.917 0.417 O 1.322 Z: 6 2.890 1.495 0.721 0.361 0.600 0.400 CB 0.972 Z: 17 9.218 1.589 0.434 0.733 0.688 0.500 CB 1.193 17 residues pruned to eliminate duplicates Z: 7 3.638 1.716 0.193 0.644 0.833 0.500 CB 0.761 Z: 6 4.409 1.350 0.368 0.807 0.800 0.800 O 1.021 Z: 12 6.190 1.602 0.364 0.450 0.727 0.545 CB 1.237 Z: 11 4.473 1.617 0.290 0.312 0.800 0.500 N 1.044 Z: 12 3.525 1.499 0.159 0.351 0.818 0.455 CB 0.879 Z: 10 15.665 1.979 0.513 0.788 0.889 0.778 CB 1.523 10 residues pruned to eliminate duplicates Z: 12 4.698 1.626 0.152 0.445 0.818 0.636 CB 0.978 18 residues pruned to eliminate duplicates Z: 7 4.353 1.494 0.973 0.722 0.833 0.500 CB 0.592 Z: 11 3.765 1.521 0.088 0.477 0.900 0.400 CB 0.818 9 residues pruned to eliminate duplicates Z: 6 4.886 1.868 -0.030 0.886 1.000 1.000 CB 0.870 6 residues pruned to eliminate duplicates Z: 8 2.924 1.482 0.155 0.455 0.714 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 8 3.809 1.417 0.695 0.338 0.714 0.429 CB 1.001 Z: 13 8.834 1.787 0.547 0.473 0.833 0.417 CB 1.138 19 residues pruned to eliminate duplicates Z: 10 6.436 1.821 0.434 0.636 0.667 0.556 CB 1.084 9 residues pruned to eliminate duplicates Z: 6 3.156 1.970 -0.052 0.589 0.800 0.600 CB 0.867 6 residues pruned to eliminate duplicates Z: 9 2.195 1.903 0.269 0.086 0.500 0.125 CB 1.097 9 residues pruned to eliminate duplicates Z: 8 6.373 1.520 0.650 0.569 0.714 0.571 CB 1.257 Z: 7 10.451 1.874 0.583 0.683 0.833 0.667 CB 1.458 Z: 9 8.723 1.986 0.611 0.677 0.625 0.500 N 1.310 Z: 12 8.325 2.098 0.249 0.494 0.636 0.455 N 1.513 12 residues pruned to eliminate duplicates Z: 21 9.287 1.915 0.276 0.375 0.800 0.400 CB 1.214 20 residues pruned to eliminate duplicates Z: 13 14.173 1.863 0.437 0.750 0.917 0.417 CB 1.333 13 residues pruned to eliminate duplicates Z: 7 2.146 1.679 0.165 0.514 1.000 0.667 CB 0.442 7 residues pruned to eliminate duplicates Z: 7 6.398 1.812 0.837 0.682 0.833 0.500 CB 0.796 Z: 6 5.504 1.863 0.182 0.820 1.000 0.800 CB 0.847 Z: 14 11.595 1.799 0.355 0.778 0.846 0.769 CB 1.220 14 residues pruned to eliminate duplicates Z: 7 5.127 1.482 0.554 0.360 0.833 0.500 O 1.268 Z: 7 5.292 1.435 0.585 0.778 0.833 0.833 CB 0.892 Z: 8 5.070 1.844 0.215 0.571 0.857 0.714 CB 0.932 7 residues pruned to eliminate duplicates Z: 7 4.881 1.601 0.650 0.345 0.667 0.500 CB 1.338 Z: 9 4.740 1.295 0.347 0.682 0.875 0.625 CB 0.929 Z: 11 4.243 1.588 0.356 0.252 0.900 0.600 CB 0.921 Z: 9 4.491 1.683 0.346 0.435 0.625 0.375 CB 1.199 Z: 9 6.626 1.580 0.541 0.276 1.000 0.375 N 1.239 Z: 15 8.972 2.022 0.582 0.463 0.714 0.500 CB 1.090 15 residues pruned to eliminate duplicates Z: 19 3.750 1.906 0.371 0.139 0.444 0.111 CB 1.191 19 residues pruned to eliminate duplicates Z: 9 5.336 1.563 0.451 0.451 0.875 0.875 CB 1.000 Z: 7 7.073 1.658 0.681 0.696 0.833 0.500 CB 1.040 Z: 9 12.487 1.897 0.479 0.625 1.000 0.750 CB 1.399 9 residues pruned to eliminate duplicates Z: 6 4.148 1.773 0.751 0.527 0.600 0.200 CB 0.970 6 1.237 1.487 0.880 0.299 0.400 0.400 CB 0.619 ? Z: 8 4.894 1.639 0.820 0.282 0.714 0.429 CB 1.111 8 residues pruned to eliminate duplicates Z: 7 3.421 1.608 0.202 0.417 0.667 0.500 N 1.182 Z: 6 2.858 1.421 1.041 0.484 0.600 0.600 CB 0.746 Z: 10 8.327 1.802 0.409 0.745 0.667 0.556 N 1.318 10 residues pruned to eliminate duplicates Z: 6 4.727 1.632 0.082 0.425 1.000 0.600 CB 1.294 Z: 8 2.940 1.590 0.149 0.756 0.857 0.857 CB 0.565 Z: 6 4.086 1.728 -0.157 0.603 0.800 0.600 N 1.422 Z: 6 3.045 1.471 0.561 0.583 0.800 0.600 CB 0.684 Z: 14 12.423 1.617 0.613 0.817 0.923 0.692 CB 1.086 14 residues pruned to eliminate duplicates Z: 7 4.279 1.361 0.733 0.464 0.833 0.333 N 0.922 Z: 6 3.476 1.778 -0.066 0.821 1.000 0.800 CB 0.708 6 residues pruned to eliminate duplicates Z: 9 7.139 1.573 0.687 0.449 0.875 0.625 N 1.146 Z: 6 7.821 1.724 0.591 0.770 1.000 1.000 CB 1.004 6 residues pruned to eliminate duplicates Z: 15 6.992 1.621 0.586 0.296 0.786 0.357 CB 1.163 Z: 9 5.987 1.627 0.112 0.730 0.875 0.750 CB 1.087 Z: 7 6.532 1.810 0.602 0.732 0.833 0.833 CB 0.896 Z: 7 6.988 1.676 0.532 0.555 0.833 0.500 CA 1.263 7 residues pruned to eliminate duplicates 6 1.796 1.278 0.284 0.523 0.600 0.400 CB 0.797 ? Z: 8 8.228 1.672 0.457 0.657 0.857 0.429 O 1.288 Z: 8 4.413 1.684 0.262 0.568 0.571 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 11 5.365 1.541 0.296 0.428 0.800 0.700 O 1.144 Z: 8 3.066 1.782 0.739 0.206 0.714 0.714 CB 0.742 3 residues pruned to eliminate duplicates Z: 9 8.334 2.338 0.549 0.424 0.875 0.500 CB 1.006 9 residues pruned to eliminate duplicates Z: 8 7.577 1.679 0.640 0.771 0.857 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 11 8.536 1.671 0.458 0.854 1.000 1.000 CB 0.819 11 residues pruned to eliminate duplicates Z: 8 4.509 1.711 0.500 0.199 0.714 0.429 CB 1.330 Z: 9 8.729 1.655 0.316 0.687 1.000 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 8 7.144 1.390 0.909 0.422 1.000 0.571 CB 1.104 Z: 8 3.952 1.386 0.480 0.512 0.714 0.286 CB 1.008 Z: 8 4.898 1.864 0.022 0.718 0.714 0.714 CB 1.117 Z: 8 8.633 1.627 0.621 0.493 1.000 0.571 CB 1.246 Z: 6 2.626 1.958 -0.013 0.303 0.600 0.400 CB 1.261 Z: 11 3.639 1.643 0.189 0.384 0.600 0.600 CB 1.110 11 residues pruned to eliminate duplicates Z: 13 9.774 1.908 0.434 0.927 1.000 1.000 CB 0.723 12 residues pruned to eliminate duplicates Z: 6 5.797 1.606 0.283 0.447 1.000 0.800 CB 1.329 6 residues pruned to eliminate duplicates Z: 11 5.857 1.527 0.435 0.388 0.900 0.600 CB 1.058 Z: 12 8.284 1.989 0.351 0.340 0.727 0.455 N 1.521 12 residues pruned to eliminate duplicates Z: 8 5.877 1.819 0.235 0.470 0.857 0.286 CB 1.189 5 residues pruned to eliminate duplicates Z: 11 3.254 1.355 0.759 0.247 0.700 0.500 CB 0.826 Z: 6 7.373 1.856 0.136 0.593 1.000 0.400 CB 1.431 Z: 7 4.124 1.388 0.645 0.386 0.833 0.667 N 0.999 Z: 6 4.679 1.804 0.380 0.483 0.800 0.600 CB 1.069 6 residues pruned to eliminate duplicates Z: 8 4.546 1.590 0.383 0.333 0.857 0.429 CB 1.094 Z: 8 3.546 1.535 0.672 0.225 0.714 0.571 CB 1.008 Z: 7 2.609 1.496 0.164 0.248 0.833 0.333 CB 0.981 Z: 6 6.980 2.027 0.110 0.696 1.000 0.800 CB 1.160 8 residues pruned to eliminate duplicates Z: 9 6.612 1.822 0.033 0.394 0.875 0.625 O 1.589 9 residues pruned to eliminate duplicates Z: 15 5.451 1.781 0.476 0.264 0.643 0.500 CB 1.128 14 residues pruned to eliminate duplicates Z: 8 4.661 1.772 0.131 0.597 0.857 0.714 CB 0.935 10 residues pruned to eliminate duplicates Z: 8 6.675 1.694 0.502 0.567 0.857 0.429 N 1.084 Z: 7 4.474 1.510 0.411 0.429 0.833 0.500 CB 1.108 Z: 7 6.893 1.809 0.275 0.587 1.000 0.833 CB 1.123 7 residues pruned to eliminate duplicates Z: 6 10.774 1.568 0.988 0.812 1.000 0.800 O 1.178 6 residues pruned to eliminate duplicates Z: 10 5.629 1.464 0.540 0.393 0.889 0.556 CB 1.049 Z: 9 6.297 1.625 1.102 0.633 0.750 0.500 CB 0.767 9 residues pruned to eliminate duplicates Z: 12 8.592 1.721 0.248 0.629 1.000 0.636 CB 1.068 Z: 9 9.314 1.943 0.794 0.868 0.875 0.750 CB 0.789 16 residues pruned to eliminate duplicates 6 1.543 1.390 0.062 0.402 0.600 0.400 N 0.863 ? Z: 9 10.189 1.859 0.516 0.718 1.000 0.750 CB 1.049 10 residues pruned to eliminate duplicates Z: 6 6.607 1.417 0.491 0.869 1.000 0.600 CB 1.021 Z: 7 6.453 1.367 1.017 0.706 0.833 0.500 CB 0.951 Z: 11 16.196 1.822 0.644 0.793 1.000 0.500 CB 1.322 33 residues pruned to eliminate duplicates Z: 7 3.589 1.832 0.413 0.364 1.000 0.333 CB 0.655 Z: 8 7.974 1.693 0.676 0.537 0.857 0.429 CB 1.195 Z: 9 6.418 1.747 0.286 0.571 0.875 0.750 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 3.399 1.390 0.600 0.290 0.800 0.400 CB 1.081 Z: 6 2.869 1.459 -0.059 0.555 1.000 0.600 CB 0.886 Z: 6 3.528 1.367 0.195 0.626 0.800 0.400 O 1.072 Z: 10 2.593 1.582 0.255 0.200 0.556 0.333 CB 1.119 Z: 8 3.267 1.721 0.644 0.210 0.571 0.429 CB 1.076 Z: 14 13.380 1.785 0.727 0.507 0.846 0.615 CB 1.413 Z: 7 3.839 1.370 1.106 0.419 0.500 0.500 CB 1.181 Z: 11 4.936 1.530 0.320 0.367 0.800 0.600 CB 1.115 12 residues pruned to eliminate duplicates Z: 9 6.859 1.628 0.533 0.429 0.750 0.375 CB 1.395 9 residues pruned to eliminate duplicates Z: 8 4.621 1.714 0.350 0.319 0.714 0.286 N 1.290 Z: 11 8.603 1.772 0.486 0.452 0.900 0.600 CB 1.205 Z: 8 6.835 1.660 0.726 0.473 0.714 0.429 N 1.297 Z: 8 3.988 1.548 0.094 0.450 0.857 0.571 CB 1.093 Z: 8 2.661 1.648 0.027 0.350 0.857 0.571 CB 0.816 Z: 6 3.877 1.424 0.725 0.443 0.800 0.400 N 0.935 Z: 7 3.044 1.408 0.541 0.221 0.667 0.500 N 1.192 Z: 9 4.295 1.460 0.639 0.184 0.875 0.375 N 1.060 Z: 7 6.892 1.710 0.460 0.639 1.000 0.667 CB 0.989 7 residues pruned to eliminate duplicates Z: 7 3.534 1.646 0.446 0.419 0.667 0.333 CB 0.989 Z: 6 8.884 1.602 0.811 0.727 1.000 0.400 CB 1.117 Z: 6 2.284 1.315 0.873 0.294 0.800 0.600 CB 0.653 Z: 11 3.199 1.517 0.398 0.384 0.500 0.300 O 1.080 Z: 6 2.302 1.373 0.603 0.255 0.800 0.400 C 0.775 Z: 6 6.669 1.574 0.213 0.752 1.000 0.600 CB 1.248 Z: 9 2.637 1.492 0.414 0.252 0.625 0.375 N 0.940 6 1.926 1.353 0.275 0.331 0.600 0.600 CB 1.001 ? Z: 6 4.655 1.539 0.282 0.601 0.800 0.600 CB 1.197 Z: 7 2.629 1.503 0.308 0.411 0.667 0.500 CB 0.898 Z: 7 9.514 1.764 0.639 0.798 0.833 0.833 CB 1.241 6 residues pruned to eliminate duplicates Z: 18 11.307 1.844 0.463 0.449 0.824 0.588 CB 1.301 14 residues pruned to eliminate duplicates 6 1.775 1.543 -0.119 0.520 0.800 0.400 CB 0.715 ? Z: 14 13.742 1.651 0.591 0.807 0.923 0.615 CB 1.202 14 residues pruned to eliminate duplicates Z: 6 3.015 1.230 0.383 0.628 0.800 0.400 O 0.879 Z: 6 2.502 1.377 0.356 0.328 0.800 0.600 CB 0.905 Z: 13 6.126 1.778 0.737 0.377 0.667 0.333 N 0.979 Z: 7 9.798 1.550 0.689 0.895 1.000 0.833 CA 1.095 Z: 11 3.255 1.518 0.181 0.212 0.800 0.500 CB 1.008 Z: 9 3.670 1.700 -0.417 0.581 0.875 0.750 CB 1.383 Z: 12 9.474 1.563 0.675 0.449 0.909 0.364 CB 1.266 Z: 10 8.227 1.534 0.475 0.512 1.000 0.333 CB 1.199 Z: 7 4.889 1.499 0.264 0.558 1.000 0.667 CB 0.996 Z: 11 5.169 1.508 0.355 0.390 0.800 0.500 CB 1.123 Z: 7 7.620 1.913 0.426 0.686 1.000 1.000 CB 0.962 8 residues pruned to eliminate duplicates Z: 6 2.619 1.509 0.247 0.292 0.800 0.600 N 0.982 Z: 9 3.325 1.434 0.260 0.312 0.750 0.500 N 1.068 Z: 7 2.137 1.667 0.069 0.262 0.667 0.500 O 0.965 Z: 12 7.888 1.609 0.545 0.393 0.818 0.545 CB 1.310 9 residues pruned to eliminate duplicates Z: 6 2.680 1.535 0.610 0.270 0.600 0.600 O 1.050 Z: 7 3.260 1.749 0.384 0.177 0.667 0.333 CB 1.218 14 residues pruned to eliminate duplicates Z: 7 3.406 1.377 0.684 0.627 0.667 0.667 CB 0.798 Z: 10 6.153 1.680 0.375 0.767 0.889 0.667 CB 0.788 10 residues pruned to eliminate duplicates Z: 11 3.379 1.794 0.441 0.601 0.800 0.500 CB 0.469 Z: 20 7.722 1.644 0.100 0.509 0.895 0.526 CB 1.085 7 residues pruned to eliminate duplicates Z: 7 3.841 1.471 0.221 0.573 0.833 0.500 CB 0.976 Z: 7 2.786 1.491 0.538 0.369 0.667 0.333 O 0.856 Z: 10 6.247 1.741 0.503 0.323 0.778 0.444 CB 1.243 10 residues pruned to eliminate duplicates Z: 6 2.852 1.304 0.757 0.360 0.800 0.400 CB 0.809 Z: 10 2.725 1.311 0.326 0.380 0.778 0.444 CB 0.764 Using tripeptides from previous cycle as seeds Z: 13 8.866 1.858 0.550 0.421 0.667 0.500 CB 1.448 13 residues pruned to eliminate duplicates Z: 13 10.293 1.847 0.653 0.367 0.833 0.417 CB 1.347 11 residues pruned to eliminate duplicates Z: 6 5.829 1.740 1.014 0.297 0.800 0.400 N 1.167 6 residues pruned to eliminate duplicates Z: 12 11.635 1.887 0.704 0.530 0.727 0.364 CB 1.456 10 residues pruned to eliminate duplicates Z: 7 2.956 1.338 0.207 0.374 0.833 0.500 CB 1.026 7 residues pruned to eliminate duplicates Z: 9 6.194 1.956 0.193 0.494 0.750 0.625 CB 1.259 9 residues pruned to eliminate duplicates Z: 6 6.496 2.027 0.289 0.648 0.800 0.800 CB 1.210 Z: 6 5.788 1.672 0.452 0.241 1.000 0.400 CB 1.439 7 residues pruned to eliminate duplicates Z: 6 3.744 1.736 0.212 0.213 0.800 0.400 O 1.395 6 residues pruned to eliminate duplicates Z: 13 9.463 2.109 0.389 0.431 0.833 0.417 CB 1.202 13 residues pruned to eliminate duplicates Z: 28 14.470 1.956 0.298 0.391 0.926 0.556 CB 1.330 30 residues pruned to eliminate duplicates Z: 12 18.384 2.051 0.390 0.781 1.000 0.636 CB 1.518 22 residues pruned to eliminate duplicates Z: 15 9.845 2.049 0.477 0.424 0.786 0.286 CB 1.197 15 residues pruned to eliminate duplicates Z: 11 14.230 2.246 0.364 0.587 0.900 0.600 CB 1.502 11 residues pruned to eliminate duplicates Z: 20 13.620 2.057 0.422 0.484 0.789 0.632 CB 1.375 31 residues pruned to eliminate duplicates Z: 28 18.779 2.019 0.442 0.567 1.000 0.704 CB 1.164 17 residues pruned to eliminate duplicates Z: 13 14.459 1.894 0.442 0.764 0.917 0.500 N 1.319 13 residues pruned to eliminate duplicates Z: 29 18.345 2.005 0.418 0.524 0.857 0.679 CB 1.390 29 residues pruned to eliminate duplicates Z: 22 17.794 2.062 0.383 0.516 1.000 0.619 CB 1.341 22 residues pruned to eliminate duplicates Z: 25 16.953 1.936 0.441 0.492 0.917 0.583 CB 1.364 24 residues pruned to eliminate duplicates Z: 15 17.480 1.928 0.784 0.604 0.786 0.500 N 1.566 15 residues pruned to eliminate duplicates Z: 19 12.100 2.098 0.288 0.465 0.778 0.333 CB 1.407 19 residues pruned to eliminate duplicates Z: 29 20.962 1.973 0.582 0.553 0.929 0.679 CB 1.297 29 residues pruned to eliminate duplicates Z: 8 6.330 1.477 0.548 0.471 1.000 0.429 CB 1.078 Z: 6 3.655 1.650 0.334 0.447 1.000 0.600 CB 0.784 6 residues pruned to eliminate duplicates Z: 8 7.026 1.877 0.550 0.505 0.857 0.571 CB 1.059 16 residues pruned to eliminate duplicates Z: 11 5.470 1.697 0.556 0.431 0.800 0.500 CB 0.880 11 residues pruned to eliminate duplicates Z: 10 11.398 1.788 0.864 0.595 0.889 0.778 CB 1.172 Z: 7 4.542 1.602 0.650 0.257 0.833 0.333 CB 1.112 7 residues pruned to eliminate duplicates Z: 9 10.770 1.835 0.755 0.553 0.750 0.625 O 1.497 8 residues pruned to eliminate duplicates Z: 6 4.855 1.539 0.699 0.681 0.800 0.600 CB 0.879 5 residues pruned to eliminate duplicates Z: 9 7.897 1.685 0.406 0.751 0.875 0.750 CB 1.077 9 residues pruned to eliminate duplicates Z: 14 9.563 1.764 0.441 0.544 0.846 0.385 CB 1.181 18 residues pruned to eliminate duplicates Z: 12 10.404 1.602 0.765 0.786 0.909 0.727 CB 0.949 12 residues pruned to eliminate duplicates Z: 9 7.938 1.693 0.717 0.826 0.875 0.625 CB 0.832 9 residues pruned to eliminate duplicates Z: 17 10.322 1.769 0.512 0.405 0.812 0.312 N 1.312 9 residues pruned to eliminate duplicates Z: 10 9.580 1.695 0.380 0.810 1.000 0.778 CB 1.043 10 residues pruned to eliminate duplicates Z: 8 5.936 1.626 0.345 0.720 0.857 0.429 CB 0.981 8 residues pruned to eliminate duplicates Z: 12 10.051 1.764 0.318 0.478 0.909 0.545 N 1.466 12 residues pruned to eliminate duplicates Z: 13 7.718 1.661 0.188 0.517 0.917 0.583 N 1.211 13 residues pruned to eliminate duplicates Z: 12 8.801 1.712 0.373 0.465 0.909 0.727 N 1.288 12 residues pruned to eliminate duplicates Z: 11 8.046 1.735 0.104 0.533 1.000 0.500 CB 1.286 11 residues pruned to eliminate duplicates Z: 12 12.602 1.763 0.435 0.615 1.000 0.727 N 1.346 20 residues pruned to eliminate duplicates Z: 6 4.880 1.411 0.516 0.415 1.000 0.600 O 1.116 6 residues pruned to eliminate duplicates Z: 12 6.615 1.651 0.295 0.528 0.818 0.545 N 1.109 12 residues pruned to eliminate duplicates Z: 13 8.577 1.674 0.251 0.622 1.000 0.667 N 1.053 13 residues pruned to eliminate duplicates Z: 9 8.242 1.543 0.490 0.747 0.875 0.750 O 1.162 9 residues pruned to eliminate duplicates Z: 13 7.517 1.683 0.150 0.471 1.000 0.500 N 1.155 13 residues pruned to eliminate duplicates Z: 10 4.486 1.756 0.147 0.349 0.778 0.444 CB 1.124 13 residues pruned to eliminate duplicates Z: 7 2.625 1.533 0.411 0.276 0.833 0.333 N 0.767 6 residues pruned to eliminate duplicates Z: 6 3.000 1.558 0.965 0.306 0.600 0.200 N 0.906 6 residues pruned to eliminate duplicates Z: 18 7.800 1.775 0.377 0.405 0.765 0.353 CB 1.118 18 residues pruned to eliminate duplicates Z: 17 9.439 1.879 0.496 0.442 0.812 0.562 CB 1.096 17 residues pruned to eliminate duplicates Z: 6 5.404 1.465 0.662 0.310 1.000 0.400 N 1.224 6 residues pruned to eliminate duplicates Z: 15 11.110 1.803 0.434 0.589 0.857 0.643 CB 1.231 14 residues pruned to eliminate duplicates Z: 6 3.457 1.843 0.358 0.498 0.600 0.000 CB 1.032 5 residues pruned to eliminate duplicates Z: 6 6.689 1.977 0.094 0.442 1.000 0.800 N 1.468 6 residues pruned to eliminate duplicates Z: 6 3.224 1.499 0.492 0.346 0.800 0.400 CB 0.952 Z: 6 3.243 1.440 0.677 0.261 0.600 0.200 CA 1.316 Z: 6 6.361 1.603 0.709 0.443 0.800 0.600 N 1.376 6 residues pruned to eliminate duplicates Z: 8 10.408 1.836 0.775 0.797 0.714 0.429 CB 1.303 20 residues pruned to eliminate duplicates Z: 9 8.430 1.742 0.760 0.824 0.750 0.500 CB 0.979 9 residues pruned to eliminate duplicates Z: 7 9.577 1.810 0.553 0.558 1.000 0.500 CB 1.315 6 residues pruned to eliminate duplicates Z: 6 12.401 1.961 0.611 0.885 1.000 0.600 CB 1.268 6 residues pruned to eliminate duplicates Z: 7 9.683 2.002 0.498 0.680 0.833 0.667 CB 1.340 7 residues pruned to eliminate duplicates Z: 12 9.382 1.688 0.400 0.455 1.000 0.455 CB 1.253 9 residues pruned to eliminate duplicates Z: 6 8.723 1.929 0.832 0.818 0.800 0.400 CB 1.047 6 residues pruned to eliminate duplicates Z: 8 3.782 1.677 0.166 0.465 0.857 0.286 CB 0.884 Z: 7 4.782 1.507 0.006 0.757 1.000 0.667 CB 1.024 Z: 6 7.007 1.620 0.332 0.757 1.000 0.800 O 1.155 7 residues pruned to eliminate duplicates Z: 6 8.302 1.679 0.510 0.798 1.000 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 6 11.594 1.711 0.824 0.828 1.000 0.800 CB 1.252 6 residues pruned to eliminate duplicates Z: 9 9.919 1.926 0.588 0.714 0.750 0.375 CB 1.259 8 residues pruned to eliminate duplicates Z: 9 8.796 1.787 0.220 0.709 0.875 0.625 O 1.349 9 residues pruned to eliminate duplicates Z: 7 11.415 2.095 0.417 0.612 0.833 0.500 N 1.693 7 residues pruned to eliminate duplicates Z: 11 7.983 1.679 0.413 0.532 0.800 0.300 CB 1.288 11 residues pruned to eliminate duplicates Z: 8 10.032 2.068 0.419 0.588 0.714 0.571 CB 1.663 8 residues pruned to eliminate duplicates Z: 9 9.981 1.926 0.545 0.520 0.750 0.375 N 1.550 9 residues pruned to eliminate duplicates Z: 10 4.913 1.959 0.553 0.200 0.556 0.333 CB 1.385 22 residues pruned to eliminate duplicates Z: 8 5.151 1.821 0.687 0.233 0.714 0.286 N 1.210 7 residues pruned to eliminate duplicates Z: 16 7.011 1.879 0.515 0.151 0.667 0.200 CB 1.466 16 residues pruned to eliminate duplicates Z: 14 6.852 1.753 0.650 0.253 0.692 0.308 N 1.261 14 residues pruned to eliminate duplicates Z: 18 11.028 1.967 0.472 0.452 0.706 0.588 N 1.375 18 residues pruned to eliminate duplicates Z: 23 18.311 2.072 0.587 0.521 0.818 0.227 CB 1.421 33 residues pruned to eliminate duplicates Z: 13 12.213 1.999 0.302 0.790 0.833 0.583 CB 1.260 13 residues pruned to eliminate duplicates Z: 24 14.290 2.075 0.524 0.375 0.783 0.217 CB 1.376 24 residues pruned to eliminate duplicates Z: 18 14.470 2.172 0.401 0.426 0.765 0.294 N 1.627 18 residues pruned to eliminate duplicates Z: 15 11.062 2.106 0.570 0.372 0.857 0.643 CB 1.196 15 residues pruned to eliminate duplicates Z: 18 18.959 2.178 0.575 0.501 0.824 0.529 N 1.625 18 residues pruned to eliminate duplicates Z: 20 15.608 2.104 0.492 0.498 0.737 0.368 N 1.551 20 residues pruned to eliminate duplicates Z: 16 14.738 2.059 0.338 0.572 0.867 0.333 N 1.486 17 residues pruned to eliminate duplicates Z: 14 14.706 1.886 0.507 0.681 0.846 0.538 CB 1.436 14 residues pruned to eliminate duplicates Z: 19 15.996 2.099 0.486 0.521 0.833 0.389 N 1.421 19 residues pruned to eliminate duplicates Z: 18 12.801 1.985 0.251 0.490 0.941 0.412 CB 1.341 16 residues pruned to eliminate duplicates Z: 19 11.530 1.610 0.272 0.821 0.944 0.778 O 1.063 19 residues pruned to eliminate duplicates Z: 15 6.551 1.424 0.552 0.440 0.786 0.500 N 1.073 13 residues pruned to eliminate duplicates Z: 11 12.668 1.690 0.560 0.821 0.900 0.900 CB 1.279 11 residues pruned to eliminate duplicates Z: 10 8.565 1.719 0.364 0.724 0.778 0.556 CB 1.280 10 residues pruned to eliminate duplicates Z: 10 7.406 1.643 0.487 0.525 0.778 0.667 N 1.267 10 residues pruned to eliminate duplicates Z: 9 7.943 1.850 0.225 0.684 0.750 0.500 N 1.395 9 residues pruned to eliminate duplicates Z: 12 9.845 1.695 0.326 0.604 0.909 0.273 N 1.316 12 residues pruned to eliminate duplicates Z: 12 8.883 1.711 0.249 0.769 0.909 0.364 N 1.086 12 residues pruned to eliminate duplicates Z: 13 10.606 1.794 0.266 0.738 1.000 0.500 CB 1.089 13 residues pruned to eliminate duplicates Z: 18 7.528 1.655 0.222 0.488 0.765 0.471 N 1.195 18 residues pruned to eliminate duplicates Z: 16 13.095 1.811 0.468 0.695 0.933 0.467 N 1.140 16 residues pruned to eliminate duplicates Z: 16 8.810 1.770 0.522 0.413 0.867 0.200 CB 1.067 16 residues pruned to eliminate duplicates Z: 19 4.843 1.604 0.637 0.259 0.611 0.278 N 0.937 19 residues pruned to eliminate duplicates Z: 19 11.957 1.802 0.548 0.558 0.778 0.389 N 1.228 19 residues pruned to eliminate duplicates Z: 21 10.459 1.662 0.327 0.546 0.900 0.450 CB 1.127 21 residues pruned to eliminate duplicates Z: 6 2.745 1.905 0.026 0.315 0.800 0.600 N 0.963 6 residues pruned to eliminate duplicates Z: 20 11.446 1.908 0.372 0.400 0.842 0.474 CB 1.324 21 residues pruned to eliminate duplicates Z: 8 9.117 1.717 0.619 0.487 0.857 0.571 O 1.465 8 residues pruned to eliminate duplicates Z: 27 11.156 1.851 0.395 0.346 0.808 0.346 CB 1.240 27 residues pruned to eliminate duplicates Z: 6 10.678 1.676 0.594 0.853 1.000 0.800 O 1.321 6 residues pruned to eliminate duplicates Z: 22 12.123 1.903 0.511 0.376 0.810 0.381 CB 1.297 22 residues pruned to eliminate duplicates Z: 23 10.544 1.813 0.384 0.356 0.818 0.500 N 1.279 23 residues pruned to eliminate duplicates Z: 18 13.026 1.972 0.446 0.403 0.882 0.471 CB 1.390 18 residues pruned to eliminate duplicates Z: 7 5.397 1.509 0.798 0.571 0.833 0.667 CB 0.910 7 residues pruned to eliminate duplicates Z: 15 12.007 1.931 0.538 0.472 0.857 0.571 CB 1.297 15 residues pruned to eliminate duplicates Z: 6 3.707 1.365 0.577 0.413 1.000 0.800 N 0.843 6 residues pruned to eliminate duplicates Z: 7 6.498 1.936 0.180 0.692 1.000 1.000 CB 0.974 13 residues pruned to eliminate duplicates Z: 7 6.305 1.656 0.630 0.627 0.833 0.500 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 7.471 1.661 0.244 0.850 1.000 1.000 CB 1.198 6 residues pruned to eliminate duplicates Z: 8 6.422 1.404 0.551 0.760 0.857 0.571 CB 1.032 8 residues pruned to eliminate duplicates Z: 12 14.718 1.826 0.661 0.736 0.909 0.455 CB 1.302 12 residues pruned to eliminate duplicates Z: 14 16.336 1.919 0.586 0.503 1.000 0.538 N 1.483 14 residues pruned to eliminate duplicates Z: 17 13.985 1.759 0.597 0.426 0.938 0.625 N 1.434 17 residues pruned to eliminate duplicates Z: 13 15.567 1.915 0.529 0.529 1.000 0.583 N 1.492 13 residues pruned to eliminate duplicates Z: 13 14.859 1.883 0.597 0.651 0.833 0.417 CB 1.488 13 residues pruned to eliminate duplicates Z: 11 14.641 1.974 0.426 0.732 0.900 0.600 CB 1.484 11 residues pruned to eliminate duplicates Z: 11 14.458 1.952 0.356 0.713 0.900 0.400 CB 1.582 11 residues pruned to eliminate duplicates Z: 12 11.330 1.912 0.524 0.609 0.727 0.364 N 1.454 12 residues pruned to eliminate duplicates Z: 13 17.325 1.897 0.644 0.661 0.917 0.750 N 1.507 13 residues pruned to eliminate duplicates Z: 15 8.585 1.692 0.751 0.504 0.714 0.357 N 1.080 15 residues pruned to eliminate duplicates Z: 12 18.260 1.864 0.611 0.628 1.000 0.818 O 1.626 12 residues pruned to eliminate duplicates Z: 8 8.113 1.810 0.306 0.635 0.857 0.429 N 1.333 7 residues pruned to eliminate duplicates Z: 8 6.467 1.869 0.129 0.737 0.857 0.571 CB 1.093 9 residues pruned to eliminate duplicates Z: 8 11.813 1.900 0.786 0.680 0.857 0.714 N 1.300 8 residues pruned to eliminate duplicates Z: 10 6.977 1.734 0.486 0.672 0.889 0.556 CB 0.866 16 residues pruned to eliminate duplicates Z: 9 8.559 1.773 0.598 0.631 0.875 0.375 CB 1.080 9 residues pruned to eliminate duplicates Z: 7 7.520 1.838 0.811 0.602 1.000 0.667 CB 0.837 7 residues pruned to eliminate duplicates Z: 10 9.401 1.793 0.540 0.631 0.889 0.556 CB 1.128 10 residues pruned to eliminate duplicates Z: 9 3.534 1.739 0.438 0.329 0.625 0.250 N 0.965 15 residues pruned to eliminate duplicates Z: 7 6.312 2.056 0.375 0.457 0.667 0.000 N 1.429 15 residues pruned to eliminate duplicates Z: 10 6.646 1.791 0.698 0.406 0.667 0.111 N 1.206 8 residues pruned to eliminate duplicates Z: 7 5.014 1.901 0.755 0.529 0.500 0.167 N 1.192 7 residues pruned to eliminate duplicates Z: 8 9.534 2.010 0.323 0.583 0.857 0.571 N 1.459 8 residues pruned to eliminate duplicates Z: 10 9.692 1.655 0.779 0.546 0.889 0.556 N 1.180 10 residues pruned to eliminate duplicates Z: 6 8.859 1.546 0.708 0.776 1.000 0.600 CB 1.176 6 residues pruned to eliminate duplicates Z: 15 12.110 1.609 0.353 0.799 0.857 0.571 CB 1.335 14 residues pruned to eliminate duplicates Z: 8 3.722 1.414 0.400 0.616 0.714 0.429 CB 0.892 Z: 7 2.140 1.579 0.411 0.487 0.333 0.167 CB 1.192 Z: 7 6.653 1.760 0.954 0.746 0.500 0.333 CB 1.268 7 residues pruned to eliminate duplicates Z: 7 6.168 1.696 1.177 0.684 0.500 0.333 CB 1.152 7 residues pruned to eliminate duplicates Z: 7 6.263 1.667 1.054 0.783 0.833 0.333 CB 0.698 7 residues pruned to eliminate duplicates Z: 8 5.333 1.628 0.715 0.770 0.714 0.286 CB 0.796 7 residues pruned to eliminate duplicates Z: 6 2.237 1.503 0.523 0.737 0.800 0.400 CB 0.442 Z: 7 5.961 1.465 0.689 0.713 0.833 0.167 N 0.972 Z: 7 4.276 1.604 0.392 0.666 0.833 0.000 CB 0.804 7 residues pruned to eliminate duplicates Z: 10 3.866 1.599 0.388 0.432 0.778 0.222 CB 0.800 Z: 9 9.093 1.682 0.579 0.842 1.000 0.500 CB 0.902 10 residues pruned to eliminate duplicates Z: 9 9.473 1.659 0.789 0.727 0.750 0.750 CB 1.226 9 residues pruned to eliminate duplicates Z: 9 9.539 1.883 0.744 0.710 0.875 0.625 CB 0.970 8 residues pruned to eliminate duplicates Z: 7 12.814 1.735 0.528 0.836 1.000 0.667 CA 1.477 12 residues pruned to eliminate duplicates Z: 8 11.045 1.601 0.701 0.862 1.000 0.714 CB 1.125 8 residues pruned to eliminate duplicates Z: 7 12.047 1.698 0.506 0.852 1.000 0.833 CA 1.422 7 residues pruned to eliminate duplicates Z: 22 8.466 1.678 0.366 0.351 0.810 0.429 N 1.170 8 residues pruned to eliminate duplicates Z: 14 9.053 1.515 0.402 0.801 0.923 0.385 CB 0.984 14 residues pruned to eliminate duplicates Z: 7 4.643 1.627 0.373 0.431 0.833 0.333 CB 1.094 Z: 7 6.617 1.503 0.773 0.711 1.000 0.500 N 0.836 7 residues pruned to eliminate duplicates Z: 10 15.357 1.857 0.268 0.908 1.000 0.889 N 1.544 8 residues pruned to eliminate duplicates Z: 9 16.180 1.844 0.594 0.878 1.000 0.875 N 1.411 9 residues pruned to eliminate duplicates Z: 10 19.767 1.814 0.845 0.829 1.000 0.889 CB 1.481 10 residues pruned to eliminate duplicates Z: 9 15.354 1.790 0.862 0.812 0.875 0.750 O 1.419 9 residues pruned to eliminate duplicates Z: 8 16.403 1.799 0.849 0.863 1.000 1.000 CB 1.368 8 residues pruned to eliminate duplicates Z: 9 18.630 1.781 0.889 0.875 1.000 0.875 N 1.424 9 residues pruned to eliminate duplicates Z: 9 15.207 1.896 0.517 0.816 1.000 0.750 N 1.421 9 residues pruned to eliminate duplicates Z: 7 9.866 1.864 0.549 0.740 0.833 0.500 CB 1.350 7 residues pruned to eliminate duplicates Z: 6 2.858 1.467 -0.167 0.438 1.000 0.600 CB 1.115 Z: 6 3.292 1.533 0.460 0.417 0.600 0.200 CB 1.195 4 residues pruned to eliminate duplicates Z: 16 5.121 1.638 0.149 0.479 0.533 0.267 N 1.344 18 residues pruned to eliminate duplicates Z: 7 4.050 1.535 0.583 0.461 0.667 0.500 N 1.062 7 residues pruned to eliminate duplicates Z: 14 9.137 2.013 0.414 0.377 0.692 0.385 N 1.467 28 residues pruned to eliminate duplicates Z: 13 8.883 1.762 0.451 0.594 0.917 0.750 CB 1.000 13 residues pruned to eliminate duplicates Z: 13 7.640 2.002 0.296 0.335 0.750 0.250 N 1.357 13 residues pruned to eliminate duplicates Z: 13 6.521 1.920 0.296 0.277 0.667 0.333 N 1.461 13 residues pruned to eliminate duplicates Z: 13 8.806 2.020 0.130 0.515 0.750 0.583 N 1.463 13 residues pruned to eliminate duplicates Z: 11 10.868 1.874 0.396 0.805 0.900 0.700 CB 1.118 9 residues pruned to eliminate duplicates Z: 7 9.691 2.149 0.353 0.567 0.833 0.667 N 1.530 7 residues pruned to eliminate duplicates Z: 14 11.151 2.010 0.351 0.435 0.846 0.615 N 1.440 14 residues pruned to eliminate duplicates Z: 16 10.649 1.918 0.391 0.426 0.800 0.533 N 1.392 16 residues pruned to eliminate duplicates Z: 17 9.116 1.918 0.155 0.402 0.812 0.312 N 1.403 17 residues pruned to eliminate duplicates Z: 18 14.019 1.890 0.310 0.409 1.000 0.471 N 1.511 15 residues pruned to eliminate duplicates Z: 8 7.343 1.510 0.447 0.682 1.000 0.286 O 1.074 19 residues pruned to eliminate duplicates Z: 7 6.257 1.384 0.336 0.748 1.000 0.667 CB 1.107 7 residues pruned to eliminate duplicates Z: 21 8.244 1.719 0.584 0.231 0.750 0.350 N 1.235 21 residues pruned to eliminate duplicates Z: 9 6.160 1.696 0.717 0.448 0.625 0.250 CB 1.262 8 residues pruned to eliminate duplicates Z: 7 6.115 1.583 0.626 0.695 0.667 0.667 O 1.216 7 residues pruned to eliminate duplicates Z: 15 5.485 1.682 0.519 0.230 0.643 0.357 CB 1.223 14 residues pruned to eliminate duplicates Z: 12 14.464 1.802 0.416 0.882 0.909 0.727 CB 1.361 9 residues pruned to eliminate duplicates Z: 13 17.784 1.866 0.563 0.828 0.917 0.833 CB 1.445 13 residues pruned to eliminate duplicates Z: 9 15.377 1.895 0.701 0.835 0.875 0.750 CB 1.444 9 residues pruned to eliminate duplicates Z: 13 15.554 1.888 0.452 0.828 0.917 0.583 CB 1.345 13 residues pruned to eliminate duplicates Z: 11 9.725 1.796 0.537 0.680 0.700 0.400 N 1.348 11 residues pruned to eliminate duplicates Z: 10 12.888 1.977 0.507 0.651 0.889 0.667 CB 1.409 10 residues pruned to eliminate duplicates Z: 9 8.285 1.968 0.389 0.588 0.875 0.625 CB 1.125 9 residues pruned to eliminate duplicates Z: 10 15.654 1.966 0.715 0.782 0.889 0.889 CB 1.358 10 residues pruned to eliminate duplicates Z: 9 10.782 1.917 0.529 0.849 0.875 0.875 CB 1.102 9 residues pruned to eliminate duplicates Z: 10 14.824 1.963 0.576 0.839 0.889 0.667 CB 1.342 10 residues pruned to eliminate duplicates Z: 9 11.195 1.939 0.659 0.806 0.875 0.750 CB 1.077 9 residues pruned to eliminate duplicates Z: 9 12.997 2.005 0.632 0.719 0.750 0.375 CB 1.536 11 residues pruned to eliminate duplicates Z: 10 16.158 1.898 0.787 0.805 0.889 0.667 N 1.369 10 residues pruned to eliminate duplicates Z: 10 14.455 1.904 0.562 0.815 0.889 0.778 N 1.387 10 residues pruned to eliminate duplicates Z: 12 11.125 1.735 0.490 0.518 1.000 0.545 N 1.275 12 residues pruned to eliminate duplicates Z: 9 9.888 1.960 0.310 0.617 0.875 0.500 CB 1.393 9 residues pruned to eliminate duplicates Z: 9 11.275 1.931 0.136 0.759 1.000 0.750 CB 1.444 9 residues pruned to eliminate duplicates Z: 6 7.838 1.876 0.752 0.656 0.800 0.400 CB 1.153 6 residues pruned to eliminate duplicates Z: 10 18.801 1.945 0.765 0.793 1.000 0.778 CB 1.412 10 residues pruned to eliminate duplicates Z: 11 12.762 1.925 0.704 0.719 0.800 0.600 CB 1.262 17 residues pruned to eliminate duplicates Z: 10 11.793 1.935 0.283 0.781 1.000 0.667 CB 1.235 10 residues pruned to eliminate duplicates Z: 15 10.593 1.849 0.356 0.511 0.857 0.643 CB 1.303 12 residues pruned to eliminate duplicates Z: 11 8.370 1.771 0.446 0.797 0.700 0.400 CB 1.138 11 residues pruned to eliminate duplicates Z: 10 7.238 2.023 0.557 0.353 0.667 0.222 CB 1.346 10 residues pruned to eliminate duplicates Z: 14 13.761 1.872 0.339 0.629 0.923 0.692 CB 1.460 14 residues pruned to eliminate duplicates Z: 17 13.117 1.748 0.267 0.603 1.000 0.625 CB 1.342 15 residues pruned to eliminate duplicates Z: 10 11.682 1.854 0.486 0.734 0.778 0.333 CB 1.473 10 residues pruned to eliminate duplicates Z: 14 8.633 1.861 0.483 0.382 0.692 0.308 CB 1.421 10 residues pruned to eliminate duplicates Z: 8 11.164 1.873 0.735 0.698 0.857 0.714 CB 1.265 8 residues pruned to eliminate duplicates Z: 7 13.852 1.835 0.844 0.725 1.000 0.500 CB 1.364 8 residues pruned to eliminate duplicates Z: 7 13.481 1.874 0.672 0.745 1.000 0.833 O 1.411 7 residues pruned to eliminate duplicates Z: 6 6.714 1.766 0.889 0.717 1.000 0.800 CB 0.739 6 residues pruned to eliminate duplicates Z: 6 13.087 1.740 0.872 0.843 1.000 0.600 N 1.338 5 residues pruned to eliminate duplicates Z: 6 7.962 1.719 0.999 0.797 1.000 0.600 CB 0.799 6 residues pruned to eliminate duplicates Z: 10 4.258 1.475 0.189 0.365 0.889 0.333 O 1.054 9 residues pruned to eliminate duplicates Z: 6 4.487 1.287 0.591 0.601 1.000 0.400 O 0.891 6 residues pruned to eliminate duplicates Z: 9 5.491 1.673 0.208 0.450 0.875 0.500 CB 1.156 8 residues pruned to eliminate duplicates Z: 13 20.147 2.048 0.600 0.892 0.917 0.917 CB 1.391 13 residues pruned to eliminate duplicates Z: 16 14.256 2.038 0.365 0.752 0.867 0.733 CB 1.219 16 residues pruned to eliminate duplicates Z: 15 17.993 2.050 0.622 0.732 0.929 0.786 CB 1.264 15 residues pruned to eliminate duplicates Z: 17 19.415 2.071 0.582 0.680 0.938 0.750 CB 1.339 17 residues pruned to eliminate duplicates Z: 16 14.286 1.993 0.412 0.673 0.933 0.800 CB 1.197 16 residues pruned to eliminate duplicates Z: 18 15.103 2.013 0.620 0.600 0.941 0.706 CB 1.085 18 residues pruned to eliminate duplicates Z: 16 17.962 2.065 0.633 0.717 0.867 0.800 CB 1.304 16 residues pruned to eliminate duplicates Z: 15 15.728 2.057 0.528 0.715 0.929 0.714 CB 1.185 15 residues pruned to eliminate duplicates Z: 15 14.789 2.047 0.600 0.761 0.786 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 16 14.189 1.962 0.652 0.721 0.867 0.733 CB 1.068 16 residues pruned to eliminate duplicates Z: 25 16.305 2.045 0.646 0.525 0.833 0.625 CB 1.158 26 residues pruned to eliminate duplicates Z: 15 24.458 2.055 0.809 0.805 0.929 0.714 CB 1.451 26 residues pruned to eliminate duplicates Z: 19 15.217 1.862 0.750 0.708 0.778 0.556 CB 1.171 19 residues pruned to eliminate duplicates Z: 26 15.851 2.053 0.663 0.573 0.800 0.480 CB 1.081 26 residues pruned to eliminate duplicates Z: 24 18.850 2.044 0.747 0.593 0.913 0.609 CB 1.103 24 residues pruned to eliminate duplicates Z: 6 2.770 1.602 0.665 0.315 0.600 0.400 N 0.950 Z: 6 5.134 1.598 0.465 0.565 0.800 0.600 N 1.151 12 residues pruned to eliminate duplicates Z: 12 11.569 2.231 0.544 0.513 0.818 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 14 9.998 2.115 0.552 0.445 0.769 0.615 CB 1.163 14 residues pruned to eliminate duplicates Z: 7 3.350 1.580 0.343 0.455 0.667 0.500 CB 1.013 Z: 6 4.027 1.299 0.426 0.404 1.000 0.800 CB 1.076 508 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 7 D: 8 E: 9 F: 11 G: 7 H: 8 I: 11 J: 6 K: 8 L: 6 M: 7 N: 8 O: 32 P: 11 Q: 12 R: 9 S: 15 T: 7 U: 6 V: 13 W: 8 X: 7 Y: 24 Z: 33 Z: 13 Z: 15 Z: 9 Z: 16 Z: 8 Z: 12 Z: 7 Z: 10 Z: 29 Z: 13 Z: 10 Z: 21 Z: 8 Z: 9 Z: 26 Z: 6 Z: 6 CC for partial structure against native data = 19.74 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.490, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4191 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 948 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 7.310 1.668 0.202 0.304 0.875 0.375 N 1.296 B: 11 9.949 2.021 0.413 0.734 0.800 0.500 O 1.116 C: 7 9.826 1.909 0.338 0.794 0.833 0.833 CB 1.457 D: 6 3.606 1.589 0.226 0.439 0.800 0.600 CB 1.102 E: 18 8.388 1.965 0.311 0.337 0.882 0.471 CB 1.069 14 residues pruned to eliminate duplicates F: 9 13.562 1.980 0.687 0.521 0.875 0.625 CB 1.607 G: 13 12.366 2.047 0.710 0.472 0.833 0.667 CB 1.259 H: 24 13.045 2.041 0.334 0.382 0.826 0.522 CB 1.371 I: 7 11.637 2.043 0.424 0.624 0.833 0.667 CB 1.743 J: 7 10.424 2.053 0.323 0.641 0.833 0.667 CB 1.648 6 residues pruned to eliminate duplicates K: 9 7.396 1.978 0.668 0.519 0.625 0.375 CB 1.245 L: 17 13.068 1.631 0.577 0.710 0.875 0.500 CB 1.200 M: 7 5.886 1.797 0.321 0.619 1.000 0.667 CB 0.905 N: 7 7.610 1.939 0.371 0.630 0.833 0.500 CB 1.241 O: 9 9.478 1.865 0.658 0.358 0.875 0.375 N 1.444 9 residues pruned to eliminate duplicates P: 6 2.737 1.886 0.184 0.296 0.600 0.400 CB 1.148 Q: 12 15.689 2.038 0.523 0.799 0.818 0.636 CB 1.433 15 residues pruned to eliminate duplicates R: 7 5.860 2.137 -0.160 0.766 1.000 0.833 CB 1.052 7 residues pruned to eliminate duplicates S: 9 4.403 1.911 0.914 0.793 1.000 0.750 CB 0.329 T: 10 6.292 1.769 0.199 0.338 1.000 0.556 N 1.180 10 residues pruned to eliminate duplicates U: 8 10.888 1.776 0.318 0.774 1.000 0.714 CB 1.380 V: 13 7.056 1.771 0.587 0.334 0.750 0.333 CB 1.159 W: 9 7.461 1.849 0.196 0.445 0.875 0.500 N 1.443 X: 8 7.202 1.826 0.684 0.345 0.714 0.429 CB 1.467 7 residues pruned to eliminate duplicates Y: 7 4.495 1.918 0.180 0.521 0.833 0.833 CB 0.953 7 residues pruned to eliminate duplicates Z: 9 9.484 1.964 0.584 0.507 0.750 0.500 CB 1.427 9 residues pruned to eliminate duplicates Z: 10 7.680 1.678 0.581 0.445 1.000 0.444 CB 1.022 Z: 12 7.265 1.845 0.904 0.841 1.000 0.909 CB 0.465 9 residues pruned to eliminate duplicates Z: 16 10.014 1.826 0.431 0.466 0.933 0.533 CB 1.097 Z: 7 5.634 1.755 0.387 0.505 0.667 0.500 O 1.410 Z: 11 8.340 1.763 0.616 0.731 0.700 0.600 CB 1.074 11 residues pruned to eliminate duplicates Z: 8 4.184 1.625 0.253 0.416 0.857 0.286 CB 0.989 Z: 6 9.850 2.092 0.162 0.802 1.000 0.800 CB 1.392 Z: 9 6.191 1.581 0.220 0.503 0.875 0.375 CB 1.293 Z: 16 8.380 1.906 0.416 0.403 0.800 0.467 CB 1.110 16 residues pruned to eliminate duplicates Z: 11 7.743 1.834 0.712 0.387 0.700 0.500 CB 1.256 10 residues pruned to eliminate duplicates Z: 12 18.896 2.081 0.544 0.878 1.000 0.636 CB 1.287 Z: 8 9.348 1.883 0.367 0.670 0.714 0.571 O 1.642 8 residues pruned to eliminate duplicates Z: 7 9.732 1.940 0.447 0.491 1.000 0.500 CB 1.428 Z: 8 4.498 1.846 0.486 0.286 0.571 0.286 CB 1.380 7 residues pruned to eliminate duplicates Z: 10 13.051 1.917 0.346 0.732 1.000 0.444 CB 1.369 8 residues pruned to eliminate duplicates Z: 19 8.751 1.860 0.297 0.406 0.833 0.611 CB 1.132 17 residues pruned to eliminate duplicates Z: 10 7.303 1.713 0.262 0.391 1.000 0.667 N 1.264 Z: 10 18.704 1.926 0.601 0.883 1.000 1.000 CB 1.462 Z: 15 14.504 1.929 0.557 0.509 0.929 0.500 CB 1.378 16 residues pruned to eliminate duplicates Z: 43 15.196 1.931 0.442 0.443 0.762 0.548 CB 1.172 26 residues pruned to eliminate duplicates Z: 9 15.302 1.866 0.472 0.776 1.000 0.625 O 1.543 9 residues pruned to eliminate duplicates Z: 11 9.345 2.061 0.333 0.695 0.800 0.600 CB 1.125 11 residues pruned to eliminate duplicates Z: 6 7.973 2.025 0.464 0.768 0.800 0.800 CB 1.185 Z: 9 5.680 1.868 -0.022 0.841 0.875 0.875 CB 0.938 9 residues pruned to eliminate duplicates Z: 7 4.584 2.048 -0.143 0.543 0.833 0.833 CB 1.226 Z: 9 6.665 1.856 0.329 0.796 1.000 0.750 CB 0.737 Z: 12 7.476 1.989 0.588 0.543 0.818 0.727 CB 0.837 12 residues pruned to eliminate duplicates Z: 8 5.431 1.715 0.155 0.451 0.857 0.571 CB 1.271 8 residues pruned to eliminate duplicates Z: 15 12.918 1.921 0.530 0.552 0.857 0.786 CB 1.303 17 residues pruned to eliminate duplicates Z: 6 4.509 1.924 -0.043 0.759 0.800 0.600 CB 1.087 6 1.689 1.441 0.641 0.314 0.600 0.400 N 0.654 ? Z: 6 5.805 1.764 0.014 0.827 1.000 0.800 CB 1.094 7 residues pruned to eliminate duplicates Z: 12 7.265 1.688 0.263 0.549 0.909 0.636 CB 1.077 6 residues pruned to eliminate duplicates Z: 17 16.144 1.741 0.338 0.853 0.938 0.938 CB 1.365 Z: 9 4.212 1.806 -0.007 0.387 0.750 0.500 CB 1.248 Z: 12 10.184 1.849 0.393 0.464 0.909 0.545 N 1.361 Z: 9 14.231 1.833 0.331 0.854 1.000 0.875 CB 1.524 9 residues pruned to eliminate duplicates Z: 9 3.459 1.609 0.397 0.222 0.625 0.375 CB 1.206 Z: 9 5.998 1.847 0.550 0.377 0.750 0.500 CB 1.126 Z: 8 7.981 1.848 0.560 0.662 0.857 0.714 CB 1.051 Z: 8 5.554 1.570 0.318 0.811 0.857 0.714 CB 0.903 Z: 11 4.609 1.736 0.259 0.843 0.700 0.500 CB 0.709 Z: 10 9.050 1.801 0.779 0.561 0.778 0.667 CB 1.141 10 residues pruned to eliminate duplicates Z: 7 3.947 1.763 0.366 0.393 1.000 0.833 CB 0.750 Z: 12 9.014 1.873 0.328 0.693 0.818 0.364 CB 1.119 12 residues pruned to eliminate duplicates Z: 12 12.717 1.869 0.482 0.838 0.909 0.727 CB 1.138 12 residues pruned to eliminate duplicates Z: 10 6.880 1.785 0.290 0.835 0.778 0.667 CB 0.959 Z: 15 14.045 1.753 0.501 0.744 0.857 0.714 CB 1.338 15 residues pruned to eliminate duplicates Z: 6 2.123 1.642 0.098 0.647 1.000 0.600 CB 0.459 Z: 6 3.240 1.699 0.704 0.409 0.600 0.600 N 0.918 Z: 8 5.206 1.663 0.111 0.345 1.000 0.571 CB 1.260 7 residues pruned to eliminate duplicates Z: 9 16.945 1.812 0.695 0.797 1.000 0.375 CB 1.504 9 residues pruned to eliminate duplicates Z: 7 8.817 1.946 0.492 0.652 0.833 0.333 CB 1.291 8 residues pruned to eliminate duplicates Z: 6 6.863 1.573 0.189 0.851 1.000 0.400 O 1.215 6 1.289 1.391 0.349 0.363 0.600 0.200 N 0.593 ? Z: 9 3.016 1.840 0.145 0.202 0.625 0.250 CB 1.153 Z: 14 5.217 1.696 0.314 0.385 0.769 0.538 CB 0.954 Z: 7 5.254 1.801 0.340 0.537 0.667 0.500 CB 1.285 Z: 7 5.696 1.687 0.642 0.529 0.667 0.333 CB 1.223 Z: 8 4.828 1.851 0.091 0.695 0.857 0.571 CB 0.882 6 residues pruned to eliminate duplicates Z: 15 16.497 1.746 0.526 0.746 1.000 0.714 O 1.328 10 residues pruned to eliminate duplicates Z: 9 4.273 1.740 0.486 0.834 1.000 0.750 CB 0.438 Z: 9 5.591 1.627 0.196 0.438 0.875 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 11 9.200 1.904 0.414 0.799 0.900 0.800 CB 0.924 Z: 9 7.636 1.729 0.599 0.700 0.875 0.625 CB 0.930 Z: 24 13.822 2.091 0.330 0.466 0.783 0.348 CB 1.371 12 residues pruned to eliminate duplicates Z: 9 8.676 1.766 0.850 0.686 0.875 0.375 CB 0.904 7 residues pruned to eliminate duplicates Z: 6 2.246 1.555 0.311 0.415 0.600 0.200 N 0.897 Z: 9 7.110 1.938 0.190 0.754 0.875 0.625 CB 0.994 8 residues pruned to eliminate duplicates Z: 7 3.976 2.021 0.207 0.467 0.833 0.500 CB 0.826 Z: 8 4.454 1.834 -0.179 0.450 1.000 0.429 CB 1.177 8 residues pruned to eliminate duplicates Z: 14 5.580 1.750 0.258 0.346 0.769 0.385 CB 1.080 15 residues pruned to eliminate duplicates Z: 10 3.765 1.591 0.582 0.198 0.667 0.333 CB 1.073 Z: 12 11.379 1.923 0.272 0.896 1.000 0.909 CB 1.005 Z: 14 14.881 1.880 0.399 0.654 0.923 0.769 CB 1.474 Z: 6 4.785 1.964 0.364 0.326 0.800 0.600 CB 1.208 5 residues pruned to eliminate duplicates Z: 15 10.602 1.855 0.504 0.558 0.929 0.643 CB 1.034 14 residues pruned to eliminate duplicates Z: 13 14.404 1.871 0.384 0.802 1.000 0.750 CB 1.234 13 residues pruned to eliminate duplicates Z: 10 7.041 1.725 0.538 0.782 0.889 0.667 CB 0.776 6 1.862 1.316 0.151 0.285 0.800 0.400 O 0.875 ? Z: 11 4.793 1.779 0.373 0.361 0.800 0.700 CB 0.901 Z: 12 8.468 2.006 0.481 0.436 0.818 0.636 CB 1.121 12 residues pruned to eliminate duplicates Z: 7 3.357 1.478 0.369 0.442 0.667 0.333 N 1.078 Z: 6 3.633 1.340 0.300 0.676 0.800 0.600 CB 0.991 Z: 11 8.845 1.820 0.355 0.572 1.000 0.500 CB 1.058 7 residues pruned to eliminate duplicates Z: 9 16.892 1.764 0.886 0.819 1.000 0.625 N 1.361 9 residues pruned to eliminate duplicates Z: 6 11.759 1.927 0.461 0.855 1.000 0.800 CB 1.377 Z: 17 14.508 1.784 0.484 0.813 0.875 0.688 CB 1.193 18 residues pruned to eliminate duplicates Z: 14 12.724 1.856 0.355 0.847 0.923 0.846 CB 1.128 14 residues pruned to eliminate duplicates Z: 13 8.734 1.760 0.404 0.517 0.833 0.583 N 1.203 13 residues pruned to eliminate duplicates Z: 13 3.483 1.727 0.475 0.311 0.500 0.333 CB 0.973 13 residues pruned to eliminate duplicates Z: 9 3.849 1.917 -0.116 0.391 0.750 0.375 N 1.202 Z: 7 6.908 1.564 0.447 0.850 1.000 1.000 O 0.923 7 residues pruned to eliminate duplicates Z: 12 4.311 1.391 0.359 0.296 0.818 0.545 N 1.056 12 residues pruned to eliminate duplicates Z: 7 3.656 1.763 -0.223 0.395 1.000 0.667 CB 1.217 7 residues pruned to eliminate duplicates Z: 6 6.101 1.898 -0.058 0.651 1.000 0.600 CB 1.325 Z: 6 3.403 1.721 0.224 0.444 0.800 0.800 CB 0.957 Z: 7 7.442 1.913 0.240 0.773 0.833 0.500 CB 1.207 Z: 7 2.553 1.560 0.465 0.243 0.500 0.333 N 1.227 Z: 11 10.410 1.879 0.234 0.796 0.900 0.600 CB 1.217 22 residues pruned to eliminate duplicates Z: 18 16.479 2.153 0.343 0.611 0.765 0.529 CB 1.627 18 residues pruned to eliminate duplicates Z: 6 6.160 1.534 0.690 0.768 1.000 0.800 CB 0.838 Z: 25 17.386 2.076 0.485 0.535 0.792 0.500 CB 1.405 31 residues pruned to eliminate duplicates Z: 6 8.033 1.829 0.279 0.804 1.000 0.600 O 1.178 Z: 16 13.558 1.792 0.582 0.844 0.867 0.600 CB 1.060 16 residues pruned to eliminate duplicates Z: 12 9.031 2.139 0.883 0.450 0.818 0.636 CB 0.870 12 residues pruned to eliminate duplicates Z: 8 2.999 1.828 0.330 0.332 0.429 0.429 CB 1.307 Z: 8 5.849 1.824 0.220 0.877 1.000 0.857 CB 0.722 Z: 8 4.001 1.515 0.301 0.649 0.714 0.571 CB 0.935 Z: 7 11.566 2.064 0.259 0.773 1.000 0.833 CB 1.427 13 residues pruned to eliminate duplicates Z: 10 4.667 1.719 0.234 0.516 1.000 0.667 CB 0.722 Z: 11 8.569 1.901 0.095 0.765 0.800 0.800 CB 1.287 11 residues pruned to eliminate duplicates Z: 17 13.402 1.721 0.316 0.809 0.938 0.812 O 1.205 15 residues pruned to eliminate duplicates Z: 8 6.284 1.902 0.140 0.448 0.857 0.286 CB 1.348 Z: 10 8.547 1.787 0.354 0.426 0.889 0.556 N 1.431 10 residues pruned to eliminate duplicates Z: 12 5.818 1.698 0.263 0.379 0.727 0.182 CB 1.281 Z: 7 3.418 1.459 0.570 0.514 0.667 0.500 CB 0.901 Z: 8 7.322 1.881 0.137 0.746 1.000 0.571 CB 1.038 7 residues pruned to eliminate duplicates Z: 6 2.313 1.314 0.334 0.486 0.800 0.400 CB 0.748 Z: 11 12.770 1.905 0.502 0.785 0.800 0.800 CB 1.373 11 residues pruned to eliminate duplicates Z: 8 4.690 1.754 0.003 0.594 1.000 0.714 CB 0.921 5 residues pruned to eliminate duplicates Z: 9 7.237 1.736 0.008 0.827 1.000 0.875 CB 1.102 Z: 12 9.576 1.619 0.653 0.541 0.909 0.636 N 1.140 Z: 11 4.904 1.564 0.301 0.481 1.000 0.600 CB 0.777 Z: 31 17.226 1.808 0.512 0.538 0.867 0.533 CB 1.279 31 residues pruned to eliminate duplicates Z: 9 2.349 1.543 0.031 0.421 0.750 0.375 CB 0.756 Z: 7 3.032 1.677 -0.041 0.342 0.833 0.333 CB 1.097 Z: 8 3.588 1.629 0.383 0.397 0.571 0.286 CB 1.175 Z: 6 3.007 1.316 0.659 0.418 0.800 0.600 CB 0.839 Z: 10 10.668 1.816 0.727 0.520 0.778 0.556 CB 1.429 8 residues pruned to eliminate duplicates Z: 8 4.539 1.677 0.483 0.306 0.857 0.429 CB 0.999 Z: 10 8.613 1.929 0.093 0.621 1.000 0.667 CB 1.215 Z: 6 5.897 1.546 1.102 0.790 0.600 0.600 N 1.049 Z: 6 6.195 1.731 -0.070 0.805 1.000 1.000 CB 1.319 Z: 6 9.469 1.986 0.076 0.836 1.000 1.000 O 1.485 6 residues pruned to eliminate duplicates Z: 8 3.119 1.510 0.642 0.198 0.857 0.429 CB 0.794 Z: 12 4.095 1.490 0.295 0.373 0.727 0.273 CB 1.008 Z: 12 9.964 1.696 0.786 0.465 0.909 0.636 CB 1.130 12 residues pruned to eliminate duplicates 7 1.894 1.456 0.031 0.220 0.833 0.500 O 0.859 ? Z: 9 4.952 1.539 0.278 0.447 0.875 0.625 N 1.074 6 1.597 1.785 -0.051 0.100 0.600 0.200 CB 1.171 ? Z: 10 3.237 1.620 0.254 0.263 0.667 0.556 CB 1.043 10 residues pruned to eliminate duplicates Z: 10 5.407 1.644 -0.052 0.873 0.889 0.889 CB 0.948 5 residues pruned to eliminate duplicates Z: 9 9.947 1.385 0.852 0.853 1.000 0.625 CB 1.014 9 residues pruned to eliminate duplicates Z: 6 3.882 1.900 0.289 0.668 0.600 0.600 CB 1.012 Z: 9 9.264 2.009 0.378 0.667 0.750 0.500 CB 1.351 9 residues pruned to eliminate duplicates Z: 11 6.785 1.695 0.183 0.840 1.000 0.700 CB 0.799 10 residues pruned to eliminate duplicates Z: 11 9.833 1.760 0.465 0.626 0.800 0.500 CB 1.339 11 residues pruned to eliminate duplicates Z: 7 4.304 1.711 0.529 0.328 0.833 0.500 CB 0.973 5 residues pruned to eliminate duplicates Z: 12 4.092 1.469 0.553 0.213 0.727 0.364 CB 1.043 12 residues pruned to eliminate duplicates Z: 7 6.349 1.936 0.292 0.803 0.833 0.500 CB 0.954 6 residues pruned to eliminate duplicates Z: 8 5.225 1.766 0.111 0.532 1.000 0.714 CB 0.975 7 residues pruned to eliminate duplicates Z: 6 3.596 1.817 0.168 0.738 0.800 0.400 CB 0.765 Z: 6 3.753 1.641 0.216 0.385 0.800 0.400 N 1.187 Z: 6 3.596 1.551 0.375 0.699 0.600 0.600 N 1.049 6 residues pruned to eliminate duplicates Z: 7 5.026 1.820 0.473 0.622 0.833 0.500 CB 0.818 7 residues pruned to eliminate duplicates Z: 15 10.305 1.900 0.149 0.583 0.786 0.571 O 1.482 15 residues pruned to eliminate duplicates Z: 10 8.346 1.860 0.431 0.360 0.889 0.556 N 1.367 10 residues pruned to eliminate duplicates Z: 10 5.075 1.644 0.202 0.528 0.778 0.444 N 1.070 10 residues pruned to eliminate duplicates Z: 14 10.912 1.798 0.473 0.512 0.846 0.385 N 1.335 14 residues pruned to eliminate duplicates Z: 6 2.599 1.391 0.541 0.262 0.800 0.400 CB 0.890 Z: 9 9.809 1.566 0.725 0.757 1.000 0.625 CB 1.021 8 1.998 1.599 0.260 0.325 0.714 0.571 CB 0.636 ? Z: 7 10.887 1.875 0.882 0.774 0.667 0.667 CB 1.483 7 residues pruned to eliminate duplicates Z: 16 9.632 2.151 0.166 0.536 0.667 0.667 CB 1.435 16 residues pruned to eliminate duplicates Z: 6 2.335 1.867 -0.028 0.452 0.800 0.600 CB 0.755 6 residues pruned to eliminate duplicates Z: 16 12.138 1.756 0.515 0.750 0.800 0.600 CB 1.178 16 residues pruned to eliminate duplicates Z: 6 2.119 1.824 -0.377 0.624 0.800 0.600 CB 0.927 Z: 7 2.804 1.595 0.145 0.629 1.000 0.500 CB 0.555 Z: 10 6.843 1.529 0.397 0.711 0.778 0.556 CB 1.133 7 residues pruned to eliminate duplicates Z: 6 6.378 1.500 1.215 0.482 0.800 0.400 CB 1.093 Z: 7 2.346 1.468 0.677 0.329 0.833 0.333 O 0.563 Z: 9 7.564 1.801 0.214 0.609 0.875 0.750 CB 1.260 Z: 7 3.664 1.417 0.756 0.383 0.833 0.167 CB 0.817 6 0.858 1.231 1.086 0.397 0.800 0.600 CB 0.208 ? Z: 7 4.327 1.628 0.170 0.269 1.000 0.500 CB 1.207 Z: 17 15.035 1.883 0.570 0.533 0.938 0.500 CB 1.313 16 residues pruned to eliminate duplicates Z: 9 8.702 1.826 0.563 0.684 0.875 0.500 CB 1.041 9 residues pruned to eliminate duplicates Z: 11 3.202 1.391 0.530 0.305 0.600 0.400 CB 0.985 Z: 6 3.741 1.386 0.812 0.763 1.000 0.600 CB 0.527 Z: 6 4.456 1.678 0.265 0.534 0.800 0.600 CB 1.134 5 residues pruned to eliminate duplicates Z: 7 10.454 1.788 0.565 0.794 1.000 0.500 N 1.179 7 residues pruned to eliminate duplicates Z: 6 4.486 1.738 0.688 0.511 0.600 0.600 CB 1.127 Z: 7 3.922 1.821 0.112 0.810 1.000 0.833 CB 0.603 Z: 8 4.743 1.415 0.416 0.470 0.857 0.714 CB 1.076 Z: 9 3.614 1.762 -0.010 0.398 0.750 0.500 CB 1.087 Z: 6 3.998 1.952 0.236 0.323 0.600 0.200 CB 1.500 6 residues pruned to eliminate duplicates Z: 7 3.313 1.357 0.262 0.656 0.667 0.667 CB 1.025 Z: 8 6.455 1.766 0.524 0.708 0.714 0.429 CB 1.051 Z: 7 2.803 1.719 0.043 0.530 0.833 0.833 CB 0.743 6 residues pruned to eliminate duplicates Z: 7 4.141 1.913 0.260 0.821 1.000 0.833 CB 0.531 7 residues pruned to eliminate duplicates Z: 6 2.500 1.773 0.102 0.454 0.600 0.400 CB 0.999 Z: 24 12.229 2.021 0.274 0.519 0.739 0.565 CB 1.314 24 residues pruned to eliminate duplicates Z: 8 12.664 1.597 0.717 0.798 1.000 0.714 O 1.346 7 residues pruned to eliminate duplicates 6 0.875 1.122 0.239 0.318 0.800 0.600 O 0.430 ? Z: 6 2.006 1.400 0.188 0.536 0.600 0.600 CB 0.867 Z: 6 4.240 1.918 0.206 0.462 0.800 0.800 CB 1.065 6 residues pruned to eliminate duplicates Z: 10 3.537 1.550 0.796 0.268 0.667 0.444 N 0.827 Z: 19 6.521 1.678 0.365 0.375 0.778 0.444 CB 0.986 29 residues pruned to eliminate duplicates 8 1.998 1.334 0.255 0.249 0.714 0.429 CB 0.843 ? Z: 6 3.341 1.660 0.019 0.426 0.800 0.400 N 1.193 6 residues pruned to eliminate duplicates Z: 7 5.352 1.703 0.129 0.669 0.833 0.833 CB 1.167 7 residues pruned to eliminate duplicates Z: 7 2.409 1.410 0.322 0.370 0.667 0.333 CB 0.909 Z: 7 3.887 1.734 0.074 0.561 1.000 0.667 CB 0.803 7 residues pruned to eliminate duplicates Z: 7 5.367 1.750 0.288 0.534 0.833 0.333 N 1.128 Z: 6 7.112 2.033 0.368 0.405 0.800 0.400 CB 1.579 Z: 6 3.742 1.331 0.713 0.377 1.000 0.600 O 0.837 Z: 19 6.399 1.670 0.099 0.405 0.889 0.611 CB 1.022 12 residues pruned to eliminate duplicates Z: 6 4.165 1.575 0.572 0.771 1.000 0.600 CB 0.591 Z: 6 4.290 1.782 0.170 0.494 1.000 0.600 CB 0.925 Z: 8 4.584 1.702 0.237 0.760 1.000 0.143 CB 0.653 Z: 6 2.591 1.458 0.348 0.311 0.600 0.400 CB 1.211 Z: 10 6.501 1.715 0.432 0.416 0.889 0.556 CB 1.084 Z: 6 6.176 1.854 0.221 0.627 0.800 0.400 O 1.353 Z: 6 5.242 1.945 0.152 0.617 0.800 0.400 CB 1.170 Z: 10 4.171 1.773 0.097 0.357 0.889 0.444 CB 0.939 10 residues pruned to eliminate duplicates Z: 6 4.868 1.339 0.563 0.521 1.000 0.400 N 1.019 Z: 8 6.294 1.560 0.212 0.745 1.000 0.571 CB 1.010 7 residues pruned to eliminate duplicates Z: 7 4.267 1.742 0.601 0.846 1.000 1.000 CB 0.464 Z: 8 6.623 1.811 0.348 0.518 1.000 0.714 CB 1.008 8 residues pruned to eliminate duplicates Z: 16 14.484 1.705 0.359 0.694 1.000 0.600 O 1.351 17 residues pruned to eliminate duplicates Z: 7 2.455 1.567 0.132 0.454 0.667 0.500 CB 0.888 Z: 11 5.601 1.428 0.642 0.339 0.800 0.700 N 1.125 11 residues pruned to eliminate duplicates 6 1.518 1.280 0.499 0.404 0.600 0.400 N 0.653 ? Z: 11 14.396 1.854 0.498 0.660 0.900 0.500 N 1.570 9 residues pruned to eliminate duplicates 6 1.795 1.368 0.133 0.288 0.800 0.400 CB 0.822 ? Z: 18 7.947 1.870 0.319 0.424 0.765 0.529 CB 1.106 18 residues pruned to eliminate duplicates Z: 6 4.494 1.803 0.075 0.428 0.800 0.200 CB 1.397 Z: 6 4.928 1.855 0.299 0.311 0.800 0.400 CB 1.410 6 residues pruned to eliminate duplicates Z: 6 5.577 1.654 0.097 0.532 1.000 0.600 CB 1.332 Z: 6 4.294 1.323 0.054 0.843 1.000 0.600 CB 1.026 6 1.412 1.273 0.370 0.446 0.600 0.400 CB 0.638 ? Z: 9 6.762 1.638 0.577 0.802 0.875 0.750 CB 0.813 9 residues pruned to eliminate duplicates Z: 10 13.394 1.787 0.764 0.757 1.000 0.778 N 1.127 7 residues pruned to eliminate duplicates 6 1.047 1.751 -0.090 0.254 0.600 0.400 CB 0.650 ? Z: 10 5.687 1.849 0.254 0.628 0.778 0.444 CB 0.932 Z: 8 2.348 1.500 0.056 0.310 0.714 0.429 CB 0.968 Z: 9 3.936 1.539 0.830 0.205 0.750 0.500 CB 0.935 Z: 6 4.740 1.461 0.577 0.459 0.800 0.600 O 1.199 Z: 11 8.459 2.091 0.200 0.502 0.700 0.400 CB 1.520 Z: 8 3.958 1.790 0.068 0.851 1.000 0.714 CB 0.579 7 residues pruned to eliminate duplicates Z: 9 3.701 1.677 0.171 0.566 0.625 0.500 CB 1.000 Z: 6 3.033 1.235 0.498 0.815 0.800 0.800 O 0.697 Z: 6 5.348 1.906 0.421 0.769 1.000 0.800 CB 0.696 6 residues pruned to eliminate duplicates 6 1.872 1.574 0.799 0.371 0.600 0.600 CB 0.566 ? Z: 7 2.383 1.260 -0.137 0.493 0.833 0.500 N 1.081 Z: 8 4.028 1.855 0.165 0.541 0.714 0.286 CB 0.948 Z: 6 3.629 1.474 0.792 0.313 0.600 0.400 O 1.260 Z: 6 3.677 1.279 0.678 0.656 0.800 0.600 N 0.828 Z: 6 2.810 1.718 0.408 0.286 0.600 0.400 CB 1.102 Z: 13 12.423 1.792 0.288 0.826 0.917 0.667 O 1.279 15 residues pruned to eliminate duplicates Z: 6 2.077 1.765 0.832 0.437 0.600 0.200 CB 0.511 6 residues pruned to eliminate duplicates Z: 9 6.980 1.772 0.042 0.720 1.000 0.500 CB 1.095 9 residues pruned to eliminate duplicates Z: 7 2.401 1.433 0.272 0.336 0.667 0.333 N 0.964 Z: 7 3.909 1.712 0.378 0.321 0.667 0.333 CB 1.236 Z: 6 6.467 1.973 0.330 0.553 0.800 0.800 CB 1.308 6 residues pruned to eliminate duplicates Z: 6 3.480 1.777 0.588 0.593 0.800 0.600 CB 0.631 6 residues pruned to eliminate duplicates 6 1.623 1.443 0.012 0.488 1.000 0.600 CB 0.503 ? Z: 9 5.585 1.662 0.363 0.620 0.875 0.375 CB 0.889 9 residues pruned to eliminate duplicates Z: 8 3.180 1.583 0.158 0.448 0.857 0.143 CB 0.807 6 0.831 1.508 -0.188 0.343 0.600 0.600 CB 0.600 ? 6 1.640 1.555 0.229 0.553 0.600 0.400 CB 0.607 ? Z: 12 4.280 1.551 0.317 0.242 0.818 0.182 CB 1.040 7 residues pruned to eliminate duplicates Z: 6 5.854 1.483 0.171 0.744 1.000 0.800 N 1.212 7 1.520 1.471 0.528 0.115 0.667 0.333 CB 0.674 ? Z: 6 3.900 1.534 0.148 0.509 0.800 0.800 N 1.226 Z: 13 13.534 1.972 0.515 0.560 0.917 0.667 CB 1.345 13 residues pruned to eliminate duplicates Z: 8 3.923 1.578 0.138 0.285 0.857 0.429 CB 1.227 7 1.194 1.045 0.250 0.299 0.833 0.333 CB 0.561 ? Z: 8 3.281 1.749 0.747 0.088 0.571 0.143 N 1.207 Z: 8 8.030 1.763 0.510 0.554 1.000 0.714 N 1.082 8 1.736 1.473 -0.005 0.482 0.571 0.429 CB 0.798 ? Z: 7 2.445 1.976 0.016 0.302 0.500 0.333 CB 1.239 Z: 15 13.768 1.933 0.249 0.579 0.929 0.571 CB 1.521 15 residues pruned to eliminate duplicates Z: 6 10.116 1.760 0.357 0.810 1.000 0.800 O 1.446 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.673 1.743 0.260 0.446 0.875 0.625 N 1.492 9 residues pruned to eliminate duplicates Z: 8 2.577 1.736 0.222 0.225 0.571 0.286 CB 1.108 8 residues pruned to eliminate duplicates Z: 12 13.436 1.920 0.631 0.432 0.909 0.636 CB 1.526 10 residues pruned to eliminate duplicates Z: 6 8.320 1.807 1.069 0.316 0.800 0.800 CB 1.524 6 residues pruned to eliminate duplicates Z: 12 12.900 1.885 0.655 0.443 0.818 0.455 CB 1.616 12 residues pruned to eliminate duplicates Z: 6 6.288 1.298 1.003 0.454 1.000 1.000 CA 1.134 6 residues pruned to eliminate duplicates Z: 11 11.939 1.920 0.708 0.422 0.800 0.500 CB 1.560 11 residues pruned to eliminate duplicates Z: 11 13.871 1.954 0.668 0.516 0.800 0.600 CB 1.656 21 residues pruned to eliminate duplicates Z: 6 8.092 1.612 0.484 0.668 1.000 0.800 N 1.296 6 residues pruned to eliminate duplicates Z: 8 8.561 1.889 0.154 0.548 1.000 0.571 CB 1.417 8 residues pruned to eliminate duplicates Z: 6 5.645 1.920 0.329 0.316 0.800 0.600 CB 1.516 6 residues pruned to eliminate duplicates Z: 8 8.720 1.982 0.223 0.467 1.000 0.571 CB 1.407 8 residues pruned to eliminate duplicates Z: 9 7.005 1.829 0.309 0.429 1.000 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 10 4.650 1.838 0.241 0.452 0.778 0.556 CB 0.918 Z: 6 3.173 1.683 -0.180 0.355 0.800 0.600 O 1.504 6 residues pruned to eliminate duplicates Z: 7 6.903 1.575 0.636 0.488 1.000 0.333 CB 1.107 Z: 11 4.109 1.204 0.551 0.253 0.900 0.400 CB 1.027 11 residues pruned to eliminate duplicates Z: 8 4.400 1.635 0.563 0.146 0.714 0.429 N 1.410 6 residues pruned to eliminate duplicates Z: 6 2.795 1.451 0.858 0.279 0.600 0.200 O 0.991 6 residues pruned to eliminate duplicates Z: 8 5.673 1.641 0.826 0.266 0.857 0.571 N 1.090 10 residues pruned to eliminate duplicates 6 1.952 1.222 0.757 0.284 0.600 0.200 C 0.864 ? Z: 8 3.148 1.409 0.578 0.370 0.714 0.429 CB 0.861 6 residues pruned to eliminate duplicates Z: 6 6.102 1.773 0.659 0.394 1.000 0.600 CB 1.037 9 residues pruned to eliminate duplicates Z: 7 2.711 1.527 0.414 0.391 0.833 0.667 CB 0.691 7 residues pruned to eliminate duplicates Z: 10 9.022 1.809 0.653 0.423 0.778 0.444 CB 1.400 10 residues pruned to eliminate duplicates Z: 6 6.794 1.845 0.611 0.583 0.800 0.600 CB 1.180 7 residues pruned to eliminate duplicates Z: 7 5.690 1.716 0.086 0.667 1.000 0.667 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 5.352 1.602 0.414 0.750 1.000 0.667 CB 0.772 8 residues pruned to eliminate duplicates Z: 7 2.580 1.317 0.009 0.353 1.000 0.333 CB 0.929 7 residues pruned to eliminate duplicates Z: 9 7.433 1.954 0.027 0.400 1.000 0.375 CB 1.455 8 residues pruned to eliminate duplicates Z: 6 3.059 1.648 -0.048 0.400 0.800 0.800 O 1.212 6 residues pruned to eliminate duplicates Z: 8 3.067 1.707 0.477 0.308 0.714 0.429 CB 0.797 8 residues pruned to eliminate duplicates Z: 13 9.458 2.076 0.282 0.461 0.833 0.583 CB 1.281 13 residues pruned to eliminate duplicates Z: 11 8.986 2.028 0.445 0.395 0.700 0.500 CB 1.548 11 residues pruned to eliminate duplicates Z: 13 7.092 1.966 0.310 0.499 0.833 0.500 CB 0.955 13 residues pruned to eliminate duplicates Z: 15 8.275 1.987 0.308 0.367 0.643 0.429 CB 1.527 15 residues pruned to eliminate duplicates Z: 23 16.031 1.951 0.284 0.636 0.909 0.591 CB 1.320 19 residues pruned to eliminate duplicates Z: 13 23.102 1.988 0.671 0.825 1.000 0.750 CB 1.516 13 residues pruned to eliminate duplicates Z: 27 18.860 2.098 0.313 0.559 0.962 0.538 CB 1.319 27 residues pruned to eliminate duplicates Z: 27 21.143 2.080 0.431 0.578 1.000 0.692 CB 1.292 27 residues pruned to eliminate duplicates Z: 28 18.940 2.055 0.287 0.555 0.926 0.630 CB 1.411 28 residues pruned to eliminate duplicates Z: 29 19.132 2.046 0.380 0.570 0.929 0.536 CB 1.289 29 residues pruned to eliminate duplicates Z: 18 12.929 2.023 0.298 0.549 0.941 0.588 CB 1.209 18 residues pruned to eliminate duplicates Z: 23 13.561 2.067 0.330 0.427 0.909 0.455 CB 1.249 23 residues pruned to eliminate duplicates Z: 31 21.075 2.042 0.364 0.573 0.900 0.700 CB 1.429 31 residues pruned to eliminate duplicates Z: 6 3.062 1.758 0.406 0.169 0.800 0.600 CB 1.035 6 residues pruned to eliminate duplicates Z: 26 17.906 2.126 0.271 0.536 0.920 0.600 CB 1.391 26 residues pruned to eliminate duplicates Z: 27 12.428 2.005 0.466 0.419 0.808 0.423 CB 1.117 27 residues pruned to eliminate duplicates Z: 14 7.623 1.868 0.305 0.427 0.923 0.462 CB 1.014 14 residues pruned to eliminate duplicates Z: 26 19.504 2.102 0.310 0.585 0.960 0.640 CB 1.360 26 residues pruned to eliminate duplicates Z: 6 3.020 1.905 0.663 0.506 0.400 0.400 CB 1.060 5 residues pruned to eliminate duplicates Z: 9 9.365 1.668 0.630 0.894 1.000 0.875 CB 0.874 9 residues pruned to eliminate duplicates Z: 7 10.281 1.923 0.725 0.742 0.833 0.333 CB 1.223 7 residues pruned to eliminate duplicates Z: 8 7.313 1.765 0.659 0.629 0.714 0.429 N 1.171 8 residues pruned to eliminate duplicates Z: 8 8.273 1.850 0.616 0.670 0.857 0.429 CB 1.043 10 residues pruned to eliminate duplicates Z: 8 5.880 1.733 0.482 0.725 0.857 0.571 CB 0.824 6 residues pruned to eliminate duplicates Z: 11 5.954 1.639 0.586 0.649 0.800 0.600 CB 0.788 7 residues pruned to eliminate duplicates Z: 9 5.997 1.551 0.463 0.664 0.875 0.625 CB 0.917 9 residues pruned to eliminate duplicates Z: 13 8.005 1.687 0.585 0.412 0.833 0.500 CB 1.137 13 residues pruned to eliminate duplicates Z: 6 2.878 1.341 0.377 0.497 1.000 0.800 CB 0.699 6 residues pruned to eliminate duplicates Z: 10 9.846 1.796 0.417 0.652 0.889 0.889 N 1.260 10 residues pruned to eliminate duplicates Z: 9 10.963 1.854 0.494 0.769 1.000 0.750 N 1.102 9 residues pruned to eliminate duplicates Z: 8 5.275 1.446 0.646 0.469 0.857 0.429 O 1.009 7 residues pruned to eliminate duplicates Z: 6 3.467 1.120 0.798 0.461 1.000 0.800 CB 0.802 Z: 8 12.652 1.940 0.426 0.765 0.857 0.286 CB 1.595 7 residues pruned to eliminate duplicates Z: 8 11.435 1.760 0.521 0.741 1.000 0.857 O 1.300 11 residues pruned to eliminate duplicates Z: 7 16.508 2.011 0.707 0.863 1.000 0.667 CB 1.441 6 residues pruned to eliminate duplicates Z: 10 7.992 1.663 0.406 0.741 0.778 0.222 O 1.180 10 residues pruned to eliminate duplicates Z: 11 10.917 1.964 0.297 0.491 1.000 0.300 CB 1.367 7 residues pruned to eliminate duplicates Z: 7 6.909 1.857 0.481 0.621 0.667 0.333 CB 1.372 7 residues pruned to eliminate duplicates Z: 14 11.699 1.712 0.530 0.498 1.000 0.308 CB 1.241 14 residues pruned to eliminate duplicates Z: 6 3.836 1.542 0.269 0.398 1.000 0.600 CB 0.977 Z: 11 10.953 1.678 0.612 0.827 0.900 0.500 CB 1.073 8 residues pruned to eliminate duplicates Z: 8 12.702 1.980 0.390 0.733 1.000 0.429 CB 1.415 8 residues pruned to eliminate duplicates Z: 7 11.189 2.064 0.535 0.532 0.833 0.667 CB 1.676 7 residues pruned to eliminate duplicates Z: 8 12.828 2.036 0.523 0.506 1.000 0.571 N 1.553 7 residues pruned to eliminate duplicates Z: 8 7.073 1.825 0.635 0.607 0.714 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 7 5.659 2.111 0.465 0.254 0.667 0.167 CB 1.487 7 residues pruned to eliminate duplicates Z: 22 16.291 2.124 0.601 0.405 0.762 0.333 CB 1.517 22 residues pruned to eliminate duplicates Z: 18 12.927 2.148 0.446 0.451 0.706 0.529 CB 1.503 18 residues pruned to eliminate duplicates Z: 17 13.672 2.168 0.509 0.469 0.688 0.375 CB 1.569 17 residues pruned to eliminate duplicates Z: 25 14.659 2.064 0.212 0.509 0.833 0.375 CB 1.422 26 residues pruned to eliminate duplicates Z: 12 12.265 2.053 0.245 0.814 0.909 0.455 CB 1.212 12 residues pruned to eliminate duplicates Z: 21 14.259 2.055 0.461 0.461 0.800 0.450 CB 1.381 21 residues pruned to eliminate duplicates Z: 19 14.407 2.072 0.528 0.432 0.833 0.333 CB 1.381 19 residues pruned to eliminate duplicates Z: 24 16.376 2.117 0.480 0.479 0.783 0.261 CB 1.423 24 residues pruned to eliminate duplicates Z: 13 15.147 1.977 0.626 0.725 0.917 0.500 CB 1.211 13 residues pruned to eliminate duplicates Z: 14 16.734 2.140 0.505 0.543 0.846 0.462 N 1.633 14 residues pruned to eliminate duplicates Z: 19 14.659 2.099 0.327 0.484 0.833 0.500 CB 1.514 19 residues pruned to eliminate duplicates Z: 25 14.371 2.094 0.363 0.477 0.750 0.375 CB 1.402 25 residues pruned to eliminate duplicates Z: 6 2.962 1.513 0.399 0.165 0.800 0.400 CB 1.177 6 residues pruned to eliminate duplicates Z: 24 17.653 2.127 0.336 0.521 0.913 0.478 CB 1.389 24 residues pruned to eliminate duplicates Z: 6 4.101 1.656 0.081 0.349 1.000 0.600 N 1.208 6 residues pruned to eliminate duplicates Z: 15 10.531 1.702 0.104 0.851 1.000 0.786 O 1.109 15 residues pruned to eliminate duplicates Z: 11 7.519 1.391 0.511 0.524 1.000 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 7 6.394 1.700 0.414 0.482 0.833 0.500 CB 1.326 7 residues pruned to eliminate duplicates Z: 11 3.599 1.578 0.170 0.302 0.700 0.400 CB 1.097 11 residues pruned to eliminate duplicates Z: 17 12.318 1.896 0.310 0.661 0.812 0.625 CB 1.314 17 residues pruned to eliminate duplicates Z: 8 6.480 1.825 0.140 0.590 0.857 0.429 N 1.261 8 residues pruned to eliminate duplicates Z: 10 8.552 1.717 0.383 0.511 0.889 0.333 CB 1.335 10 residues pruned to eliminate duplicates Z: 15 6.500 1.586 0.453 0.412 0.714 0.357 CB 1.157 15 residues pruned to eliminate duplicates Z: 20 14.202 1.949 0.539 0.548 0.789 0.579 CB 1.313 20 residues pruned to eliminate duplicates Z: 19 13.658 1.817 0.619 0.553 0.833 0.444 N 1.247 19 residues pruned to eliminate duplicates Z: 14 13.033 1.951 0.472 0.615 0.769 0.462 CB 1.468 14 residues pruned to eliminate duplicates Z: 19 15.065 1.864 0.599 0.555 0.833 0.500 N 1.355 19 residues pruned to eliminate duplicates Z: 16 13.866 1.904 0.562 0.607 0.800 0.533 CB 1.360 16 residues pruned to eliminate duplicates Z: 17 11.705 1.849 0.428 0.604 0.812 0.438 CB 1.235 17 residues pruned to eliminate duplicates Z: 19 13.385 1.853 0.569 0.551 0.833 0.444 CB 1.239 19 residues pruned to eliminate duplicates Z: 22 12.049 1.784 0.396 0.426 0.810 0.333 CB 1.409 22 residues pruned to eliminate duplicates Z: 16 9.980 1.805 0.505 0.508 0.733 0.133 CB 1.284 16 residues pruned to eliminate duplicates Z: 13 10.998 1.954 0.739 0.551 0.750 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 13 11.713 1.990 0.611 0.564 0.750 0.583 CB 1.322 13 residues pruned to eliminate duplicates Z: 12 10.253 1.883 0.343 0.543 0.818 0.455 CB 1.432 12 residues pruned to eliminate duplicates Z: 14 10.120 1.788 0.514 0.516 0.846 0.615 CB 1.206 14 residues pruned to eliminate duplicates Z: 16 10.656 1.880 0.421 0.509 0.800 0.400 CB 1.275 15 residues pruned to eliminate duplicates Z: 8 8.121 1.652 0.451 0.607 0.857 0.571 N 1.350 8 residues pruned to eliminate duplicates Z: 13 13.037 1.977 0.440 0.558 0.833 0.667 CB 1.499 13 residues pruned to eliminate duplicates Z: 15 11.119 1.919 0.400 0.425 0.929 0.500 CB 1.288 15 residues pruned to eliminate duplicates Z: 33 14.486 1.879 0.476 0.509 0.719 0.469 CB 1.273 33 residues pruned to eliminate duplicates Z: 15 13.530 1.932 0.541 0.486 0.929 0.571 CB 1.327 15 residues pruned to eliminate duplicates Z: 21 8.593 1.683 0.375 0.397 0.800 0.450 CB 1.158 21 residues pruned to eliminate duplicates Z: 14 10.288 1.873 0.480 0.516 0.769 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 12 6.242 1.775 0.103 0.502 1.000 0.727 CB 0.959 13 residues pruned to eliminate duplicates Z: 6 2.915 1.344 0.379 0.410 0.800 0.800 N 0.966 6 residues pruned to eliminate duplicates Z: 18 5.238 1.691 0.127 0.467 0.765 0.529 CB 0.901 12 residues pruned to eliminate duplicates Z: 7 5.073 1.766 0.059 0.665 1.000 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 5.510 1.792 0.127 0.507 0.800 0.400 O 1.514 6 residues pruned to eliminate duplicates Z: 12 7.146 1.864 0.077 0.587 1.000 0.727 CB 0.988 12 residues pruned to eliminate duplicates Z: 21 7.473 1.565 0.300 0.405 0.850 0.450 CB 1.068 20 residues pruned to eliminate duplicates Z: 6 6.429 1.751 0.251 0.747 1.000 0.200 CB 1.053 6 residues pruned to eliminate duplicates Z: 6 7.903 1.699 0.499 0.513 1.000 0.800 CB 1.369 6 residues pruned to eliminate duplicates Z: 14 14.335 1.896 0.651 0.622 0.769 0.385 CB 1.471 14 residues pruned to eliminate duplicates Z: 13 13.890 1.945 0.534 0.593 0.917 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 10 15.517 1.955 0.423 0.764 0.889 0.556 CB 1.655 10 residues pruned to eliminate duplicates Z: 13 12.627 1.841 0.313 0.702 0.833 0.333 CB 1.506 12 residues pruned to eliminate duplicates Z: 10 10.493 1.902 0.546 0.698 0.778 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 11 14.543 1.933 0.517 0.760 0.900 0.800 CB 1.384 11 residues pruned to eliminate duplicates Z: 15 14.764 1.812 0.726 0.528 0.857 0.500 CB 1.432 15 residues pruned to eliminate duplicates Z: 14 13.263 1.887 0.480 0.650 0.769 0.538 CB 1.489 14 residues pruned to eliminate duplicates Z: 14 19.019 1.877 0.622 0.681 1.000 0.308 CB 1.466 14 residues pruned to eliminate duplicates Z: 16 14.396 1.835 0.635 0.605 0.867 0.200 CB 1.294 16 residues pruned to eliminate duplicates Z: 19 15.066 1.775 0.472 0.632 0.889 0.389 CB 1.352 19 residues pruned to eliminate duplicates Z: 8 7.450 1.928 0.597 0.571 0.714 0.286 N 1.196 9 residues pruned to eliminate duplicates Z: 8 11.741 1.951 0.450 0.787 0.857 0.429 N 1.422 9 residues pruned to eliminate duplicates Z: 7 10.548 1.920 0.603 0.787 1.000 0.333 N 1.088 6 residues pruned to eliminate duplicates Z: 10 7.475 1.719 0.406 0.644 0.889 0.444 CB 1.014 9 residues pruned to eliminate duplicates Z: 7 15.819 2.064 0.787 0.681 1.000 0.667 CB 1.483 8 residues pruned to eliminate duplicates Z: 8 7.655 1.883 0.312 0.668 0.857 0.571 CB 1.169 8 residues pruned to eliminate duplicates Z: 12 8.842 1.726 0.505 0.578 0.909 0.364 CB 1.048 10 residues pruned to eliminate duplicates Z: 13 11.160 1.813 0.209 0.757 0.917 0.500 N 1.276 9 residues pruned to eliminate duplicates Z: 6 7.051 1.861 0.739 0.577 0.800 0.000 CB 1.132 Z: 12 12.826 1.709 0.623 0.619 0.909 0.455 O 1.371 19 residues pruned to eliminate duplicates Z: 6 6.721 1.809 0.494 0.406 0.800 0.200 CB 1.534 6 residues pruned to eliminate duplicates Z: 6 5.512 1.817 0.542 0.418 0.800 0.200 N 1.198 6 residues pruned to eliminate duplicates Z: 10 5.907 1.714 0.445 0.451 1.000 0.556 CB 0.835 10 residues pruned to eliminate duplicates Z: 9 8.873 1.881 0.233 0.492 0.875 0.250 O 1.559 9 residues pruned to eliminate duplicates Z: 8 8.693 1.750 0.330 0.525 1.000 0.429 N 1.377 8 residues pruned to eliminate duplicates Z: 10 7.217 1.543 0.607 0.476 0.778 0.444 O 1.278 9 residues pruned to eliminate duplicates Z: 13 9.885 1.562 0.454 0.767 0.833 0.583 N 1.190 11 residues pruned to eliminate duplicates Z: 8 7.191 1.571 0.718 0.725 0.714 0.571 CB 1.151 8 residues pruned to eliminate duplicates Z: 10 9.322 1.584 0.709 0.671 0.889 0.667 CB 1.102 10 residues pruned to eliminate duplicates Z: 9 4.257 1.641 0.366 0.423 0.625 0.250 CB 1.163 Z: 10 3.919 1.464 0.658 0.709 0.556 0.444 CB 0.802 11 residues pruned to eliminate duplicates Z: 8 6.565 1.598 0.781 0.657 0.714 0.286 CB 1.055 7 residues pruned to eliminate duplicates Z: 6 5.291 1.781 0.445 0.792 0.600 0.200 CB 1.186 8 residues pruned to eliminate duplicates Z: 7 2.703 1.706 0.841 0.673 0.333 0.333 CB 0.899 7 residues pruned to eliminate duplicates Z: 9 6.126 1.630 0.710 0.603 0.625 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 3.932 1.682 0.190 0.630 0.600 0.400 N 1.296 5 residues pruned to eliminate duplicates Z: 9 4.060 1.627 -0.028 0.735 0.875 0.500 CB 0.840 9 residues pruned to eliminate duplicates Z: 10 6.725 1.827 0.488 0.594 0.778 0.556 CB 0.969 5 residues pruned to eliminate duplicates Z: 12 14.444 1.742 0.497 0.891 1.000 0.818 CB 1.200 12 residues pruned to eliminate duplicates Z: 12 8.295 1.522 0.499 0.645 0.909 0.727 CB 1.053 11 residues pruned to eliminate duplicates Z: 13 12.717 1.634 0.632 0.847 0.917 0.750 CB 1.115 13 residues pruned to eliminate duplicates Z: 8 11.943 1.650 0.605 0.695 1.000 0.714 N 1.426 8 residues pruned to eliminate duplicates Z: 19 6.237 1.642 0.323 0.316 0.722 0.167 CB 1.149 19 residues pruned to eliminate duplicates Z: 9 7.158 1.625 0.560 0.648 0.750 0.375 CB 1.160 9 residues pruned to eliminate duplicates Z: 7 6.697 1.700 0.749 0.561 0.667 0.333 CB 1.300 7 residues pruned to eliminate duplicates Z: 6 2.211 1.542 0.602 0.359 0.600 0.400 N 0.776 Z: 7 7.697 1.549 0.456 0.706 1.000 0.833 N 1.155 6 residues pruned to eliminate duplicates Z: 8 8.242 1.547 0.669 0.641 1.000 0.714 N 1.058 7 residues pruned to eliminate duplicates Z: 9 8.537 1.459 0.603 0.750 1.000 0.625 N 1.032 9 residues pruned to eliminate duplicates Z: 8 3.004 1.460 0.400 0.163 0.714 0.429 N 1.173 8 residues pruned to eliminate duplicates Z: 9 5.924 1.699 0.322 0.545 0.750 0.375 N 1.189 9 residues pruned to eliminate duplicates Z: 10 17.044 1.875 0.845 0.817 0.889 0.667 N 1.403 11 residues pruned to eliminate duplicates Z: 10 22.482 1.900 0.909 0.811 1.000 0.444 N 1.575 10 residues pruned to eliminate duplicates Z: 10 20.233 1.913 0.896 0.783 1.000 0.778 CB 1.449 9 residues pruned to eliminate duplicates Z: 8 16.388 1.955 0.670 0.839 1.000 0.857 CB 1.417 8 residues pruned to eliminate duplicates Z: 9 20.959 1.895 0.973 0.799 1.000 0.750 CB 1.526 9 residues pruned to eliminate duplicates Z: 9 16.302 1.919 0.357 0.869 1.000 0.875 O 1.617 9 residues pruned to eliminate duplicates Z: 8 12.855 1.974 0.362 0.850 1.000 0.857 N 1.339 8 residues pruned to eliminate duplicates Z: 6 3.377 1.541 -0.187 0.422 1.000 0.600 O 1.307 Z: 6 4.328 1.522 0.061 0.683 1.000 0.600 O 1.013 4 residues pruned to eliminate duplicates Z: 6 2.889 1.578 0.286 0.416 0.600 0.000 N 1.159 6 residues pruned to eliminate duplicates Z: 11 7.792 1.897 0.324 0.315 0.900 0.500 N 1.337 5 residues pruned to eliminate duplicates Z: 23 16.265 1.907 0.310 0.520 0.864 0.409 CB 1.575 46 residues pruned to eliminate duplicates Z: 16 9.916 1.775 0.294 0.524 0.867 0.467 CB 1.256 16 residues pruned to eliminate duplicates Z: 18 11.640 1.958 0.267 0.358 0.882 0.471 CB 1.503 18 residues pruned to eliminate duplicates Z: 19 12.321 1.909 0.312 0.506 0.778 0.389 CB 1.482 19 residues pruned to eliminate duplicates Z: 19 10.468 1.884 0.094 0.466 0.833 0.333 CB 1.486 19 residues pruned to eliminate duplicates Z: 20 12.487 1.882 0.421 0.309 0.842 0.526 O 1.572 29 residues pruned to eliminate duplicates Z: 14 12.181 1.983 0.319 0.392 1.000 0.462 CB 1.449 14 residues pruned to eliminate duplicates Z: 12 11.793 2.108 0.162 0.490 0.909 0.545 CB 1.614 12 residues pruned to eliminate duplicates Z: 22 12.147 1.851 0.150 0.479 0.857 0.476 CB 1.485 22 residues pruned to eliminate duplicates Z: 21 14.730 1.913 0.306 0.467 0.900 0.300 CB 1.516 21 residues pruned to eliminate duplicates Z: 21 13.127 1.862 0.360 0.430 0.850 0.350 N 1.467 21 residues pruned to eliminate duplicates Z: 19 10.877 1.816 0.392 0.375 0.833 0.333 N 1.390 19 residues pruned to eliminate duplicates Z: 19 9.836 1.937 0.330 0.406 0.778 0.333 N 1.277 19 residues pruned to eliminate duplicates Z: 21 11.163 1.828 0.469 0.361 0.850 0.300 N 1.270 21 residues pruned to eliminate duplicates Z: 9 8.383 1.689 0.734 0.595 0.750 0.250 CB 1.233 8 residues pruned to eliminate duplicates Z: 8 9.823 1.714 0.321 0.741 1.000 0.429 O 1.321 9 residues pruned to eliminate duplicates Z: 9 11.880 1.679 0.780 0.761 1.000 0.250 CB 1.115 9 residues pruned to eliminate duplicates Z: 8 6.115 1.757 0.647 0.443 0.857 0.286 CB 0.989 8 residues pruned to eliminate duplicates Z: 10 7.118 1.761 0.579 0.394 0.667 0.222 N 1.431 9 residues pruned to eliminate duplicates Z: 12 16.279 1.917 0.423 0.849 0.909 0.909 CB 1.468 12 residues pruned to eliminate duplicates Z: 13 19.671 1.932 0.431 0.818 1.000 0.750 CB 1.558 13 residues pruned to eliminate duplicates Z: 13 22.137 2.008 0.656 0.814 1.000 0.667 CB 1.462 13 residues pruned to eliminate duplicates Z: 17 17.359 1.805 0.542 0.696 0.875 0.750 CB 1.491 17 residues pruned to eliminate duplicates Z: 14 16.865 1.925 0.443 0.798 0.923 0.846 CB 1.405 14 residues pruned to eliminate duplicates Z: 13 20.668 2.013 0.689 0.745 0.917 0.667 CB 1.536 13 residues pruned to eliminate duplicates Z: 16 17.893 1.801 0.507 0.764 1.000 0.800 N 1.347 16 residues pruned to eliminate duplicates Z: 19 9.480 1.718 0.271 0.514 0.778 0.389 CB 1.298 19 residues pruned to eliminate duplicates Z: 15 16.541 1.843 0.604 0.797 0.929 0.786 CB 1.242 14 residues pruned to eliminate duplicates Z: 14 13.773 1.861 0.225 0.768 0.923 0.615 N 1.432 14 residues pruned to eliminate duplicates Z: 10 12.862 1.979 0.558 0.551 0.889 0.444 CB 1.489 10 residues pruned to eliminate duplicates Z: 10 8.913 1.892 0.384 0.553 0.778 0.333 CB 1.384 10 residues pruned to eliminate duplicates Z: 9 11.668 2.049 0.267 0.726 0.875 0.625 CB 1.482 9 residues pruned to eliminate duplicates Z: 11 13.299 1.877 0.420 0.795 0.900 0.500 CB 1.354 12 residues pruned to eliminate duplicates Z: 11 13.826 1.842 0.511 0.838 0.900 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 9 5.554 1.986 -0.143 0.563 0.750 0.375 CB 1.447 9 residues pruned to eliminate duplicates Z: 11 7.808 1.836 0.412 0.662 0.600 0.500 CB 1.366 10 residues pruned to eliminate duplicates Z: 12 8.014 1.710 0.339 0.745 0.818 0.727 CB 1.036 12 residues pruned to eliminate duplicates Z: 6 4.133 1.841 0.106 0.329 0.800 0.200 O 1.369 5 residues pruned to eliminate duplicates Z: 12 5.606 1.743 0.166 0.258 0.818 0.455 CB 1.341 12 residues pruned to eliminate duplicates Z: 16 10.032 1.826 0.321 0.471 0.867 0.667 CB 1.276 16 residues pruned to eliminate duplicates Z: 17 9.921 1.780 0.159 0.520 0.875 0.438 O 1.348 17 residues pruned to eliminate duplicates Z: 14 8.579 1.885 0.217 0.489 0.846 0.538 CB 1.240 28 residues pruned to eliminate duplicates Z: 11 9.478 1.860 0.197 0.486 0.900 0.700 O 1.517 11 residues pruned to eliminate duplicates Z: 19 8.157 1.725 0.576 0.323 0.667 0.389 CB 1.288 19 residues pruned to eliminate duplicates Z: 13 6.882 1.761 0.199 0.418 0.833 0.333 CB 1.231 13 residues pruned to eliminate duplicates Z: 13 6.762 1.807 0.580 0.309 0.750 0.333 CB 1.127 13 residues pruned to eliminate duplicates Z: 17 13.138 1.830 0.255 0.517 1.000 0.500 CB 1.406 17 residues pruned to eliminate duplicates Z: 20 8.998 1.902 0.133 0.387 0.842 0.368 CB 1.282 20 residues pruned to eliminate duplicates Z: 17 10.470 1.849 0.362 0.539 0.812 0.562 CB 1.231 17 residues pruned to eliminate duplicates Z: 17 13.833 1.913 0.534 0.520 0.875 0.562 CB 1.321 17 residues pruned to eliminate duplicates Z: 19 12.914 1.782 0.540 0.527 0.833 0.500 CB 1.296 19 residues pruned to eliminate duplicates Z: 18 8.800 1.743 0.318 0.442 0.765 0.529 N 1.289 16 residues pruned to eliminate duplicates Z: 17 8.978 1.864 0.331 0.446 0.750 0.438 CB 1.275 17 residues pruned to eliminate duplicates Z: 17 11.635 1.893 0.231 0.571 0.812 0.438 CB 1.435 17 residues pruned to eliminate duplicates Z: 7 10.913 1.905 0.465 0.667 1.000 0.833 CB 1.368 Z: 8 12.813 1.841 0.694 0.794 1.000 0.714 CB 1.200 7 residues pruned to eliminate duplicates Z: 7 13.005 1.831 0.604 0.775 1.000 0.667 CB 1.418 7 residues pruned to eliminate duplicates Z: 7 6.786 1.699 0.745 0.731 1.000 0.833 CB 0.759 7 residues pruned to eliminate duplicates Z: 7 8.140 1.736 0.865 0.744 1.000 0.833 CB 0.825 7 residues pruned to eliminate duplicates Z: 6 7.317 1.794 0.976 0.737 0.800 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 8 6.320 1.870 0.296 0.427 1.000 0.286 CB 1.063 12 residues pruned to eliminate duplicates Z: 6 6.754 1.609 0.464 0.434 1.000 0.600 O 1.373 6 residues pruned to eliminate duplicates Z: 13 19.214 2.054 0.559 0.833 1.000 0.833 CB 1.300 12 residues pruned to eliminate duplicates Z: 14 18.433 2.031 0.461 0.823 1.000 0.769 CB 1.303 14 residues pruned to eliminate duplicates Z: 14 13.376 1.974 0.385 0.700 0.923 0.769 CB 1.225 14 residues pruned to eliminate duplicates Z: 12 16.745 2.000 0.321 0.791 1.000 0.727 CB 1.480 12 residues pruned to eliminate duplicates Z: 13 16.505 2.036 0.439 0.727 1.000 0.750 CB 1.326 13 residues pruned to eliminate duplicates Z: 15 12.214 1.988 0.338 0.711 0.857 0.714 CB 1.182 15 residues pruned to eliminate duplicates Z: 27 17.196 1.984 0.712 0.531 0.808 0.615 CB 1.193 33 residues pruned to eliminate duplicates Z: 12 18.469 2.043 0.648 0.791 0.909 0.727 CB 1.409 12 residues pruned to eliminate duplicates Z: 16 12.217 1.840 0.657 0.563 0.867 0.467 CB 1.123 16 residues pruned to eliminate duplicates Z: 14 11.962 1.981 0.652 0.571 0.846 0.615 CB 1.119 14 residues pruned to eliminate duplicates Z: 27 11.882 1.942 0.645 0.420 0.808 0.385 CB 0.981 27 residues pruned to eliminate duplicates Z: 20 16.762 1.912 0.633 0.546 0.842 0.421 CB 1.399 20 residues pruned to eliminate duplicates Z: 14 11.337 2.038 0.434 0.456 0.923 0.462 CB 1.218 14 residues pruned to eliminate duplicates Z: 16 7.997 1.979 0.361 0.324 0.800 0.533 CB 1.164 16 residues pruned to eliminate duplicates Z: 11 11.727 2.216 0.593 0.528 0.900 0.700 CB 1.136 11 residues pruned to eliminate duplicates Z: 6 4.872 2.041 0.205 0.430 1.000 0.800 CB 0.953 Z: 6 3.727 1.543 0.460 0.321 1.000 0.600 N 0.901 514 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 10 D: 7 E: 7 F: 6 G: 7 H: 9 I: 12 J: 8 K: 10 L: 7 M: 10 N: 9 O: 9 P: 46 Q: 13 R: 12 S: 7 T: 13 U: 11 V: 24 W: 34 X: 17 Y: 21 Z: 11 Z: 15 Z: 9 Z: 13 Z: 8 Z: 10 Z: 29 Z: 14 Z: 12 Z: 17 Z: 8 Z: 9 Z: 25 Z: 6 CC for partial structure against native data = 17.90 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.470, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, 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) 4172 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: 7 8.384 2.048 -0.002 0.668 1.000 0.833 CB 1.434 B: 8 10.277 1.801 0.555 0.613 0.857 0.714 CB 1.453 C: 12 8.215 1.943 0.267 0.396 0.909 0.545 N 1.235 D: 10 13.159 1.916 0.483 0.832 0.889 0.778 O 1.305 E: 6 5.328 2.013 0.051 0.631 1.000 0.800 CB 0.996 F: 9 9.138 1.792 0.449 0.488 0.875 0.500 N 1.439 7 residues pruned to eliminate duplicates G: 25 10.220 1.980 0.265 0.490 0.750 0.458 CB 1.122 18 residues pruned to eliminate duplicates H: 9 11.391 1.741 0.765 0.759 0.875 0.625 N 1.189 I: 8 7.255 2.021 0.189 0.699 0.571 0.571 CB 1.666 J: 14 6.345 1.645 0.517 0.411 0.769 0.462 CB 1.006 K: 11 10.294 1.932 0.540 0.507 0.700 0.600 O 1.552 22 residues pruned to eliminate duplicates L: 12 11.697 1.970 0.545 0.664 0.909 0.545 CB 1.095 12 residues pruned to eliminate duplicates M: 8 8.616 1.759 0.598 0.542 1.000 0.571 CB 1.112 N: 7 11.592 1.958 0.486 0.827 0.833 0.833 O 1.471 O: 11 11.602 1.751 0.476 0.716 0.900 0.700 O 1.297 7 residues pruned to eliminate duplicates P: 13 9.809 1.739 0.380 0.566 0.833 0.667 N 1.327 Q: 9 10.784 1.913 0.323 0.463 1.000 0.625 CB 1.565 9 residues pruned to eliminate duplicates R: 8 13.809 1.982 1.225 0.647 0.857 0.429 CB 1.204 S: 7 4.334 1.846 0.302 0.351 0.833 0.333 CB 1.038 T: 14 5.810 1.760 0.243 0.304 0.692 0.308 N 1.323 U: 12 10.680 1.668 0.335 0.768 0.818 0.364 CB 1.394 V: 11 5.415 1.794 0.091 0.368 0.700 0.400 N 1.440 11 residues pruned to eliminate duplicates W: 9 6.230 1.884 0.342 0.488 0.875 0.750 CB 1.008 X: 11 6.806 1.828 0.418 0.303 0.700 0.400 CB 1.478 Y: 10 11.495 1.940 0.318 0.675 0.889 0.556 CB 1.434 Z: 13 13.290 1.772 0.370 0.853 0.917 0.667 CB 1.274 10 residues pruned to eliminate duplicates Z: 12 11.011 1.898 0.444 0.497 0.909 0.636 N 1.336 13 residues pruned to eliminate duplicates Z: 12 10.586 1.713 0.573 0.699 0.909 0.455 CB 1.087 12 residues pruned to eliminate duplicates Z: 12 9.130 1.966 0.474 0.355 0.727 0.545 CB 1.527 12 residues pruned to eliminate duplicates Z: 8 2.665 1.764 0.231 0.470 0.714 0.571 CB 0.670 Z: 9 12.095 1.888 0.391 0.818 0.875 0.750 O 1.413 Z: 9 11.331 1.990 0.848 0.445 0.750 0.375 CB 1.537 11 residues pruned to eliminate duplicates Z: 6 12.425 2.023 0.437 0.708 1.000 1.000 CB 1.583 Z: 6 4.128 1.981 0.622 0.381 0.400 0.400 O 1.631 6 residues pruned to eliminate duplicates Z: 6 3.809 1.685 0.946 0.299 0.600 0.400 N 1.084 Z: 9 9.214 1.995 0.072 0.688 0.875 0.750 CB 1.466 Z: 9 7.783 1.855 0.362 0.454 0.875 0.625 CB 1.304 9 residues pruned to eliminate duplicates Z: 11 5.000 1.639 0.222 0.557 0.700 0.600 CB 1.067 Z: 9 6.317 1.709 0.500 0.475 0.750 0.500 N 1.191 8 residues pruned to eliminate duplicates Z: 9 4.411 2.005 0.280 0.378 0.625 0.625 CB 1.107 6 residues pruned to eliminate duplicates Z: 9 3.584 1.994 0.082 0.280 0.625 0.375 CB 1.204 9 residues pruned to eliminate duplicates Z: 13 8.554 1.683 0.792 0.485 0.750 0.583 CB 1.109 Z: 12 13.340 1.873 0.770 0.822 1.000 0.636 CB 0.918 Z: 11 15.054 1.895 0.393 0.866 1.000 0.900 CB 1.320 11 residues pruned to eliminate duplicates Z: 16 11.925 1.842 0.138 0.582 0.933 0.667 O 1.455 19 residues pruned to eliminate duplicates Z: 7 3.155 1.811 0.191 0.692 0.833 0.833 CB 0.601 7 residues pruned to eliminate duplicates Z: 7 8.087 1.890 0.361 0.736 1.000 0.333 O 1.039 Z: 11 7.291 1.816 0.117 0.541 1.000 0.500 CB 1.092 10 residues pruned to eliminate duplicates Z: 11 5.477 1.751 0.287 0.424 0.800 0.500 CB 1.040 Z: 6 7.546 2.034 0.321 0.776 0.800 0.600 CB 1.230 6 residues pruned to eliminate duplicates Z: 7 5.947 1.901 0.618 0.533 0.500 0.500 CB 1.529 7 residues pruned to eliminate duplicates Z: 8 6.415 1.733 0.659 0.262 0.714 0.143 O 1.550 Z: 7 5.206 1.889 0.199 0.431 0.833 0.500 CB 1.209 8 residues pruned to eliminate duplicates Z: 11 9.347 2.090 0.606 0.448 0.900 0.500 CB 1.031 6 1.378 1.425 0.209 0.612 0.800 0.600 CB 0.402 ? Z: 11 10.088 1.934 0.187 0.899 1.000 0.900 CB 0.993 11 residues pruned to eliminate duplicates Z: 8 3.922 1.865 0.234 0.357 0.571 0.571 N 1.314 8 residues pruned to eliminate duplicates Z: 10 8.003 1.639 0.537 0.819 1.000 0.778 N 0.802 10 residues pruned to eliminate duplicates Z: 6 7.775 2.055 0.272 0.707 0.800 0.800 CB 1.377 7 residues pruned to eliminate duplicates Z: 17 10.189 1.878 0.368 0.581 0.938 0.688 CB 0.978 Z: 10 7.898 1.757 0.668 0.409 0.889 0.778 N 1.112 10 residues pruned to eliminate duplicates Z: 11 8.284 1.598 0.289 0.858 0.900 0.600 CB 1.041 Z: 11 6.568 1.955 0.193 0.496 0.800 0.600 CB 1.117 9 residues pruned to eliminate duplicates Z: 9 10.703 1.847 0.295 0.762 1.000 1.000 CB 1.254 Z: 9 6.557 1.735 0.171 0.453 0.875 0.500 N 1.368 9 residues pruned to eliminate duplicates Z: 10 9.958 1.798 0.350 0.859 1.000 0.889 CB 1.006 Z: 6 4.399 1.564 0.138 0.389 1.000 0.400 N 1.243 Z: 10 7.694 1.854 0.615 0.779 1.000 0.778 CB 0.670 Z: 16 6.069 1.579 0.203 0.457 0.800 0.333 CB 1.077 Z: 9 5.380 1.800 0.095 0.691 0.875 0.625 CB 0.927 Z: 13 16.039 1.815 0.645 0.806 0.917 0.583 CB 1.295 7 residues pruned to eliminate duplicates Z: 7 5.063 1.831 -0.095 0.440 1.000 0.667 CB 1.327 6 residues pruned to eliminate duplicates Z: 13 15.202 1.912 0.307 0.797 1.000 0.583 CB 1.355 Z: 6 2.857 1.851 0.198 0.355 0.600 0.400 CB 1.123 Z: 15 6.078 1.778 0.510 0.249 0.571 0.286 CB 1.414 15 residues pruned to eliminate duplicates Z: 14 9.395 1.930 0.494 0.481 0.769 0.385 CB 1.197 10 residues pruned to eliminate duplicates Z: 12 5.702 1.833 0.189 0.654 0.727 0.545 CB 0.940 12 residues pruned to eliminate duplicates Z: 10 6.545 1.362 0.879 0.808 1.000 0.667 CB 0.652 8 residues pruned to eliminate duplicates Z: 7 4.441 1.831 0.101 0.502 0.833 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 17 9.753 1.796 0.367 0.474 0.812 0.500 CB 1.254 Z: 19 9.229 1.714 0.444 0.339 0.778 0.500 CB 1.347 18 residues pruned to eliminate duplicates Z: 6 3.199 1.482 0.647 0.447 0.600 0.600 N 1.031 Z: 7 10.825 1.883 0.142 0.751 1.000 0.833 N 1.643 7 residues pruned to eliminate duplicates Z: 7 4.418 1.819 0.185 0.417 0.833 0.167 N 1.095 Z: 11 8.747 1.703 0.435 0.517 0.900 0.300 O 1.237 11 residues pruned to eliminate duplicates Z: 10 6.575 1.705 0.722 0.697 0.889 0.667 CB 0.701 Z: 7 6.254 1.869 -0.015 0.537 1.000 0.500 CB 1.338 8 residues pruned to eliminate duplicates Z: 11 8.235 1.866 0.292 0.758 0.900 0.900 CB 0.954 11 residues pruned to eliminate duplicates Z: 6 4.426 1.757 0.273 0.434 0.800 0.600 CB 1.184 Z: 7 10.502 1.967 0.470 0.573 0.833 0.667 CB 1.659 Z: 6 2.412 1.155 0.312 0.834 0.800 0.600 O 0.667 Z: 8 6.362 1.912 0.503 0.354 1.000 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 10.615 1.732 0.826 0.748 1.000 0.429 CB 1.017 7 residues pruned to eliminate duplicates Z: 8 4.384 1.938 0.237 0.271 0.714 0.429 CB 1.256 Z: 11 5.591 1.382 0.432 0.711 0.900 0.500 CB 0.820 7 residues pruned to eliminate duplicates Z: 7 3.243 1.726 0.463 0.587 0.833 0.500 CB 0.579 Z: 9 6.744 1.920 -0.006 0.710 0.875 0.625 CB 1.180 9 residues pruned to eliminate duplicates Z: 17 13.595 1.745 0.354 0.813 0.875 0.688 CB 1.252 11 residues pruned to eliminate duplicates Z: 10 9.210 1.785 0.508 0.626 0.778 0.667 O 1.302 Z: 13 18.483 1.876 0.447 0.869 1.000 0.917 N 1.436 15 residues pruned to eliminate duplicates Z: 7 3.420 1.581 0.080 0.557 0.667 0.500 N 1.161 Z: 8 9.031 1.909 0.517 0.745 0.857 0.571 CB 1.105 16 residues pruned to eliminate duplicates Z: 14 6.666 1.786 0.463 0.345 0.846 0.385 CB 0.990 11 residues pruned to eliminate duplicates Z: 11 13.077 1.842 0.433 0.822 0.900 0.700 CB 1.317 8 residues pruned to eliminate duplicates Z: 11 10.335 1.829 0.892 0.490 0.800 0.300 CB 1.193 11 residues pruned to eliminate duplicates Z: 17 14.002 2.088 0.370 0.524 0.938 0.750 CB 1.274 8 residues pruned to eliminate duplicates Z: 13 14.390 1.752 0.347 0.888 1.000 0.750 CB 1.269 13 residues pruned to eliminate duplicates Z: 12 6.536 1.839 0.296 0.314 0.818 0.455 CB 1.241 Z: 8 7.775 1.906 0.286 0.649 0.857 0.857 CB 1.216 9 residues pruned to eliminate duplicates Z: 6 3.445 1.220 0.780 0.654 0.800 0.600 N 0.769 Z: 32 16.688 1.843 0.605 0.584 0.774 0.484 CB 1.206 32 residues pruned to eliminate duplicates Z: 6 4.826 1.772 -0.015 0.642 1.000 0.400 O 1.083 Z: 11 6.344 1.644 0.330 0.376 0.900 0.600 CB 1.165 10 residues pruned to eliminate duplicates Z: 14 13.395 1.877 0.479 0.802 0.846 0.692 CB 1.215 13 residues pruned to eliminate duplicates Z: 11 12.789 1.985 0.448 0.556 0.900 0.700 CB 1.480 13 residues pruned to eliminate duplicates Z: 12 7.460 1.714 0.373 0.299 0.909 0.364 CB 1.315 12 residues pruned to eliminate duplicates Z: 16 16.398 1.755 0.293 0.890 1.000 0.800 CB 1.341 16 residues pruned to eliminate duplicates Z: 9 7.061 1.736 0.534 0.834 0.875 0.875 CB 0.803 9 residues pruned to eliminate duplicates Z: 29 19.356 1.895 0.569 0.562 0.893 0.536 CB 1.298 30 residues pruned to eliminate duplicates Z: 7 3.425 1.551 0.756 0.547 0.667 0.167 CB 0.736 7 residues pruned to eliminate duplicates Z: 8 3.251 1.648 0.198 0.310 0.714 0.571 CB 1.076 Z: 8 7.907 1.917 0.527 0.475 0.714 0.571 CB 1.466 Z: 7 4.298 1.751 0.281 0.404 0.833 0.333 CB 1.037 Z: 6 2.896 1.896 0.191 0.292 0.600 0.400 CB 1.206 6 residues pruned to eliminate duplicates Z: 6 3.811 1.646 0.491 0.474 0.800 0.600 CB 0.891 Z: 12 7.238 1.752 0.451 0.840 1.000 0.727 CB 0.641 Z: 8 2.075 1.899 0.062 0.350 0.857 0.429 CB 0.534 Z: 8 7.131 1.811 0.191 0.842 1.000 0.857 CB 0.931 Z: 6 6.218 2.009 0.378 0.746 0.800 0.800 CB 1.008 6 residues pruned to eliminate duplicates Z: 6 8.129 1.774 0.336 0.769 1.000 0.800 CB 1.209 Z: 9 5.173 1.647 0.329 0.387 0.750 0.500 O 1.255 Z: 16 16.586 1.826 0.399 0.809 0.933 0.733 CB 1.372 16 residues pruned to eliminate duplicates Z: 9 5.213 1.761 0.098 0.550 0.875 0.625 CB 1.038 6 residues pruned to eliminate duplicates Z: 6 2.643 1.444 0.814 0.291 0.600 0.600 CB 0.951 Z: 11 9.772 1.779 0.674 0.412 0.900 0.200 CB 1.264 11 residues pruned to eliminate duplicates Z: 13 7.160 1.709 0.299 0.582 0.750 0.500 CB 1.148 Z: 9 3.922 1.618 0.579 0.182 0.750 0.375 CB 1.062 Z: 15 8.525 1.791 0.293 0.571 0.929 0.500 CB 0.989 15 residues pruned to eliminate duplicates Z: 8 13.033 1.885 0.227 0.892 1.000 1.000 CB 1.529 9 residues pruned to eliminate duplicates Z: 15 11.282 1.796 0.126 0.846 0.929 0.643 CB 1.193 15 residues pruned to eliminate duplicates Z: 10 9.939 1.820 0.438 0.806 0.889 0.667 CB 1.091 10 residues pruned to eliminate duplicates Z: 25 10.577 1.702 0.449 0.400 0.833 0.417 CB 1.168 16 residues pruned to eliminate duplicates 7 1.735 1.400 0.373 0.462 0.500 0.500 N 0.765 ? Z: 14 9.038 1.768 0.188 0.631 0.923 0.615 N 1.143 12 residues pruned to eliminate duplicates Z: 8 8.903 1.794 0.434 0.629 0.857 0.571 CB 1.352 Z: 9 5.183 1.649 0.564 0.477 0.750 0.625 CB 0.969 Z: 8 2.902 1.438 0.425 0.210 0.714 0.571 CB 1.056 Z: 6 2.562 1.381 0.409 0.437 1.000 0.400 CB 0.629 Z: 10 6.799 1.827 0.364 0.390 0.778 0.444 N 1.313 10 residues pruned to eliminate duplicates Z: 14 13.296 1.749 0.521 0.707 0.923 0.692 N 1.243 14 residues pruned to eliminate duplicates Z: 6 4.362 1.791 0.122 0.511 0.800 0.400 CB 1.200 6 1.971 1.676 0.153 0.288 0.600 0.400 CB 0.965 ? Z: 6 4.654 1.586 0.454 0.339 0.800 0.400 N 1.345 Z: 13 6.599 1.724 0.373 0.723 0.833 0.750 CB 0.790 Z: 7 8.259 1.736 0.239 0.836 1.000 0.667 CB 1.173 Z: 10 7.184 1.573 0.381 0.568 0.889 0.556 CB 1.162 6 1.952 1.740 0.102 0.251 0.800 0.400 CB 0.758 ? Z: 10 7.224 1.797 0.197 0.345 0.889 0.222 CB 1.490 14 residues pruned to eliminate duplicates Z: 8 9.229 1.898 0.190 0.783 1.000 1.000 CB 1.204 Z: 14 7.606 1.680 0.293 0.742 0.769 0.615 CB 1.017 13 residues pruned to eliminate duplicates Z: 9 4.918 1.619 0.271 0.696 0.750 0.625 CB 0.943 Z: 7 4.368 1.560 0.517 0.287 0.833 0.333 CA 1.148 Z: 9 6.921 1.770 0.039 0.601 1.000 0.750 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 2.273 1.674 0.202 0.212 0.429 0.286 O 1.399 Z: 10 5.401 1.572 0.685 0.304 0.778 0.222 CB 1.087 Z: 15 9.885 1.965 0.634 0.469 0.643 0.429 CB 1.321 15 residues pruned to eliminate duplicates Z: 9 10.106 1.668 0.320 0.759 1.000 0.625 O 1.289 9 residues pruned to eliminate duplicates Z: 14 7.598 1.765 0.489 0.505 0.846 0.538 CB 0.943 Z: 16 11.902 1.861 0.412 0.355 1.000 0.600 CB 1.368 Z: 7 5.362 1.634 0.937 0.406 0.667 0.500 CB 1.145 Z: 9 5.406 1.536 0.317 0.533 0.750 0.250 N 1.220 Z: 6 2.869 1.630 0.513 0.457 0.600 0.400 CB 0.907 Z: 12 8.606 1.891 0.724 0.486 0.727 0.545 CB 1.110 7 residues pruned to eliminate duplicates Z: 7 9.589 2.036 0.318 0.724 0.833 0.833 CB 1.430 7 residues pruned to eliminate duplicates Z: 10 4.701 1.703 0.383 0.809 0.778 0.667 CB 0.654 10 residues pruned to eliminate duplicates Z: 8 4.664 1.678 0.227 0.290 1.000 0.571 CB 1.084 Z: 17 14.906 1.667 0.461 0.868 0.938 0.812 CB 1.194 17 residues pruned to eliminate duplicates Z: 6 6.490 1.702 0.518 0.780 1.000 0.800 CB 0.878 Z: 10 4.125 1.787 0.109 0.643 0.667 0.333 CB 0.911 10 residues pruned to eliminate duplicates Z: 6 8.361 1.712 1.122 0.766 0.800 0.600 CB 1.016 Z: 10 13.241 1.772 0.775 0.824 0.889 0.778 N 1.192 9 residues pruned to eliminate duplicates Z: 13 18.188 1.858 0.753 0.823 0.917 0.417 CB 1.329 13 residues pruned to eliminate duplicates Z: 9 6.483 2.056 0.083 0.562 0.625 0.500 CB 1.551 9 residues pruned to eliminate duplicates Z: 9 9.123 1.930 0.217 0.706 1.000 0.500 CB 1.139 13 residues pruned to eliminate duplicates Z: 7 4.486 1.553 0.219 0.423 0.833 0.500 O 1.258 Z: 10 5.120 1.556 0.510 0.257 0.778 0.667 CB 1.233 3 residues pruned to eliminate duplicates Z: 9 7.041 1.724 0.557 0.666 0.625 0.125 CB 1.273 9 residues pruned to eliminate duplicates Z: 6 3.279 1.577 0.146 0.541 0.800 0.400 CB 0.975 Z: 13 3.451 1.562 0.435 0.250 0.667 0.333 CB 0.890 Z: 10 16.643 1.924 0.393 0.893 1.000 1.000 CB 1.486 10 residues pruned to eliminate duplicates Z: 10 7.404 1.905 0.152 0.498 1.000 0.778 CB 1.127 9 residues pruned to eliminate duplicates Z: 8 2.026 1.252 0.521 0.444 0.571 0.571 O 0.745 8 residues pruned to eliminate duplicates Z: 10 14.098 1.906 0.488 0.773 0.889 0.778 CB 1.465 10 residues pruned to eliminate duplicates Z: 7 2.842 1.545 0.481 0.493 0.500 0.333 N 1.021 7 residues pruned to eliminate duplicates Z: 7 5.408 1.495 0.177 0.522 1.000 0.500 CB 1.228 8 residues pruned to eliminate duplicates Z: 15 11.107 1.767 0.451 0.615 0.857 0.643 CB 1.210 15 residues pruned to eliminate duplicates Z: 13 6.715 1.619 0.250 0.583 0.833 0.500 CB 1.060 9 residues pruned to eliminate duplicates Z: 15 8.313 1.710 0.376 0.323 0.929 0.500 CB 1.236 Z: 8 2.270 1.410 0.415 0.238 0.714 0.286 N 0.816 Z: 10 4.349 1.801 0.241 0.224 0.778 0.556 CB 1.152 Z: 6 2.354 1.204 0.705 0.398 0.600 0.400 CA 0.953 Z: 6 4.218 1.698 0.345 0.426 0.800 0.800 N 1.114 Z: 6 4.780 1.466 0.343 0.435 1.000 0.400 N 1.161 Z: 10 3.845 1.610 0.287 0.304 0.667 0.444 N 1.154 Z: 15 4.702 1.643 0.215 0.246 0.714 0.286 CB 1.182 13 residues pruned to eliminate duplicates Z: 7 8.788 1.820 0.392 0.846 1.000 0.833 CB 1.053 3 residues pruned to eliminate duplicates Z: 13 9.070 1.959 0.860 0.375 0.833 0.667 CB 0.986 13 residues pruned to eliminate duplicates Z: 7 5.383 1.725 0.401 0.609 0.667 0.333 CB 1.229 6 1.534 1.638 -0.097 0.483 0.400 0.400 N 1.179 ? Z: 15 11.752 1.774 0.572 0.770 0.857 0.714 CB 1.034 13 residues pruned to eliminate duplicates Z: 20 8.322 1.819 0.408 0.403 0.684 0.316 CB 1.207 19 residues pruned to eliminate duplicates Z: 12 7.233 1.731 0.496 0.767 0.727 0.455 CB 0.914 12 residues pruned to eliminate duplicates Z: 8 4.563 1.837 0.329 0.358 0.714 0.286 CB 1.152 8 residues pruned to eliminate duplicates Z: 9 5.941 1.717 -0.013 0.873 1.000 1.000 CB 0.903 Z: 14 4.638 1.651 0.113 0.439 0.846 0.462 CB 0.881 14 residues pruned to eliminate duplicates Z: 7 2.389 1.363 -0.229 0.555 1.000 0.667 O 0.880 Z: 8 2.249 1.376 0.705 0.289 0.714 0.286 CB 0.643 Z: 15 10.827 1.835 0.399 0.530 0.857 0.500 CB 1.277 22 residues pruned to eliminate duplicates Z: 9 4.228 1.623 0.137 0.432 0.875 0.750 CB 0.993 6 residues pruned to eliminate duplicates Z: 6 3.492 1.689 -0.049 0.488 0.800 0.600 CB 1.230 Z: 7 5.451 1.745 0.397 0.799 0.667 0.667 CB 1.054 Z: 6 4.063 1.892 0.097 0.371 1.000 0.600 CB 1.006 Z: 7 4.555 1.754 0.469 0.889 0.833 0.833 CB 0.624 Z: 6 3.095 1.644 0.597 0.380 0.600 0.200 CB 0.998 Z: 6 2.363 1.456 0.041 0.427 0.600 0.200 N 1.254 Z: 7 6.873 1.828 0.040 0.718 1.000 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 12 12.325 1.886 0.421 0.747 0.818 0.545 CB 1.360 12 residues pruned to eliminate duplicates Z: 6 4.900 1.678 0.437 0.765 0.800 0.800 CB 0.898 Z: 23 11.740 1.763 0.432 0.328 0.818 0.455 CB 1.463 29 residues pruned to eliminate duplicates Z: 6 2.900 1.433 0.370 0.322 0.800 0.600 CB 1.005 7 0.918 1.474 0.098 0.240 0.667 0.500 CB 0.469 ? Z: 21 8.505 1.639 0.468 0.251 0.750 0.400 CB 1.403 21 residues pruned to eliminate duplicates Z: 6 2.062 1.357 0.024 0.393 0.800 0.600 O 0.929 Z: 6 2.880 1.475 0.259 0.361 0.800 0.400 N 1.006 Z: 20 8.705 1.856 0.484 0.328 0.789 0.263 CB 1.109 21 residues pruned to eliminate duplicates 7 1.936 1.445 0.919 0.382 0.500 0.333 CB 0.646 ? Z: 6 4.195 1.734 0.043 0.317 1.000 0.400 O 1.270 7 residues pruned to eliminate duplicates Z: 7 5.378 1.880 0.589 0.340 0.667 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 6 6.100 1.621 0.251 0.749 0.800 0.600 O 1.347 6 residues pruned to eliminate duplicates Z: 6 3.418 1.596 0.310 0.444 0.800 0.400 CB 0.968 Z: 8 4.442 1.699 0.193 0.418 1.000 0.714 CB 0.902 3 residues pruned to eliminate duplicates Z: 6 3.989 1.741 0.349 0.627 0.800 0.600 CB 0.843 8 residues pruned to eliminate duplicates Z: 8 2.777 1.886 0.647 0.112 0.571 0.286 CB 0.967 Z: 11 7.107 1.747 0.237 0.406 0.900 0.500 CB 1.275 10 residues pruned to eliminate duplicates Z: 8 4.628 1.773 -0.002 0.543 1.000 0.571 CB 0.948 7 residues pruned to eliminate duplicates Z: 6 5.419 1.918 0.792 0.750 0.800 0.600 CB 0.705 Z: 8 8.507 1.915 0.191 0.658 0.857 0.714 N 1.421 8 residues pruned to eliminate duplicates Z: 13 9.115 1.805 0.249 0.463 1.000 0.583 CB 1.212 10 residues pruned to eliminate duplicates 7 1.979 1.245 0.810 0.696 1.000 0.667 CB 0.300 ? Z: 6 4.824 1.695 0.227 0.457 0.800 0.400 CB 1.355 Z: 12 24.107 2.058 0.712 0.839 1.000 0.909 CB 1.541 23 residues pruned to eliminate duplicates Z: 14 16.545 1.770 0.690 0.786 0.923 0.538 CB 1.292 13 residues pruned to eliminate duplicates Z: 9 4.735 1.796 0.133 0.466 0.625 0.375 CB 1.362 9 residues pruned to eliminate duplicates Z: 21 15.118 1.899 0.546 0.578 0.850 0.650 CB 1.257 28 residues pruned to eliminate duplicates 6 1.880 1.415 0.158 0.269 0.600 0.600 N 1.112 ? Z: 9 9.623 1.828 0.416 0.733 0.875 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 6 2.816 1.596 -0.222 0.705 1.000 0.600 CB 0.842 Z: 10 5.395 1.727 0.199 0.377 0.889 0.333 CB 1.114 Z: 6 6.091 1.550 0.118 0.669 1.000 0.600 O 1.345 Z: 6 9.493 1.725 0.580 0.583 1.000 0.600 CB 1.437 Z: 17 8.904 2.059 0.509 0.412 0.562 0.375 CB 1.398 17 residues pruned to eliminate duplicates Z: 7 3.421 1.813 0.341 0.480 0.667 0.333 CB 0.879 Z: 11 9.448 1.700 0.763 0.496 0.800 0.400 CB 1.250 11 residues pruned to eliminate duplicates Z: 6 2.793 1.409 0.278 0.711 0.800 0.600 CB 0.716 Z: 11 7.438 1.576 0.571 0.656 0.700 0.500 N 1.174 11 residues pruned to eliminate duplicates Z: 9 2.717 1.663 0.647 0.323 0.625 0.625 CB 0.682 Z: 7 3.359 1.681 0.353 0.447 0.833 0.500 CB 0.764 7 residues pruned to eliminate duplicates Z: 8 6.978 1.555 0.361 0.848 1.000 1.000 CB 0.924 9 residues pruned to eliminate duplicates Z: 12 7.363 1.611 0.402 0.829 0.909 0.636 CB 0.814 12 residues pruned to eliminate duplicates Z: 6 2.304 1.321 0.450 0.636 0.800 0.800 CB 0.592 Z: 8 9.464 1.519 0.801 0.673 1.000 0.714 N 1.115 Z: 6 6.268 1.689 0.522 0.782 1.000 0.400 CB 0.851 6 residues pruned to eliminate duplicates Z: 11 5.306 1.556 0.122 0.619 0.800 0.300 O 1.074 5 residues pruned to eliminate duplicates Z: 8 5.218 1.690 0.463 0.314 0.714 0.714 N 1.373 5 residues pruned to eliminate duplicates 6 0.494 1.216 0.442 0.514 0.600 0.600 CB 0.207 ? Z: 7 5.233 1.707 0.609 0.639 1.000 0.833 CB 0.683 Z: 9 3.931 1.627 0.563 0.446 0.750 0.375 CB 0.770 Z: 9 6.098 1.793 0.455 0.336 0.875 0.500 N 1.130 Z: 8 3.312 1.447 0.531 0.188 0.857 0.286 N 0.957 8 residues pruned to eliminate duplicates 6 1.291 1.354 0.078 0.300 0.600 0.400 N 0.824 ? Z: 11 5.384 1.609 0.059 0.468 1.000 0.600 CB 1.032 7 residues pruned to eliminate duplicates Z: 7 6.316 1.736 0.412 0.571 0.667 0.500 N 1.473 7 residues pruned to eliminate duplicates Z: 8 3.257 1.487 0.369 0.346 0.714 0.571 CB 1.001 Z: 7 2.852 1.699 0.127 0.415 0.667 0.333 CB 0.997 Z: 13 10.213 1.644 0.369 0.665 1.000 0.667 N 1.124 13 residues pruned to eliminate duplicates Z: 11 3.620 1.574 0.571 0.386 0.800 0.500 CB 0.653 9 residues pruned to eliminate duplicates Z: 12 5.594 1.580 0.320 0.403 0.909 0.545 CB 0.985 10 residues pruned to eliminate duplicates Z: 6 3.942 1.506 0.423 0.598 0.600 0.400 O 1.249 Z: 15 10.415 1.867 0.202 0.576 0.929 0.500 CB 1.241 14 residues pruned to eliminate duplicates Z: 9 2.909 1.740 0.310 0.798 1.000 0.625 CB 0.348 7 residues pruned to eliminate duplicates Z: 6 2.470 1.279 0.947 0.310 0.600 0.600 O 0.913 Z: 7 3.786 1.813 0.249 0.665 1.000 0.667 CB 0.585 Z: 9 3.528 1.451 0.063 0.389 1.000 0.625 CB 0.910 Z: 7 4.856 1.205 0.245 0.704 1.000 0.667 N 1.097 Z: 8 8.760 1.787 0.447 0.670 0.857 0.571 CB 1.277 11 residues pruned to eliminate duplicates 7 1.972 1.341 0.533 0.246 0.500 0.333 O 1.050 ? Z: 6 6.303 1.599 0.823 0.310 1.000 0.400 CB 1.193 6 1.585 1.507 0.352 0.390 0.800 0.400 CB 0.489 ? Z: 6 2.720 1.695 0.374 0.136 0.600 0.200 N 1.368 Z: 7 8.234 1.936 0.167 0.670 1.000 0.667 CB 1.272 Z: 6 4.589 1.551 0.182 0.712 0.800 0.600 CB 1.154 Z: 13 5.091 1.593 0.246 0.405 0.917 0.500 CB 0.893 10 residues pruned to eliminate duplicates Z: 7 5.118 1.848 0.227 0.804 0.833 0.833 CB 0.848 7 residues pruned to eliminate duplicates Z: 11 5.827 1.829 0.225 0.281 0.800 0.500 CB 1.318 11 residues pruned to eliminate duplicates Z: 8 4.945 1.448 0.926 0.685 0.714 0.571 CB 0.792 6 residues pruned to eliminate duplicates Z: 8 6.164 1.540 0.696 0.689 0.857 0.714 N 0.876 8 residues pruned to eliminate duplicates Z: 6 2.268 1.355 0.416 0.630 0.800 0.600 CB 0.585 Z: 9 8.308 1.900 0.161 0.425 1.000 0.500 CB 1.440 8 residues pruned to eliminate duplicates Z: 7 4.014 1.688 0.167 0.538 0.833 0.500 CB 0.961 7 residues pruned to eliminate duplicates Z: 6 7.816 1.727 0.354 0.794 1.000 0.800 CB 1.155 Z: 6 5.803 1.812 0.293 0.189 1.000 0.200 CA 1.609 Z: 6 4.516 1.652 0.393 0.456 1.000 0.400 CB 0.919 4 residues pruned to eliminate duplicates Z: 7 4.577 1.588 0.940 0.257 0.667 0.333 CB 1.202 Z: 8 2.169 1.486 0.077 0.272 0.571 0.286 CB 1.160 Z: 15 3.846 1.434 0.551 0.247 0.571 0.429 CB 1.083 15 residues pruned to eliminate duplicates Z: 14 6.962 1.507 0.367 0.625 0.923 0.462 CB 0.903 14 residues pruned to eliminate duplicates Z: 11 5.468 1.701 0.402 0.547 0.800 0.700 CB 0.866 4 residues pruned to eliminate duplicates Z: 19 6.890 1.673 0.047 0.492 0.889 0.556 CB 1.052 18 residues pruned to eliminate duplicates 6 1.255 1.387 -0.034 0.285 0.800 0.400 CB 0.667 ? Z: 11 6.147 1.907 0.101 0.480 0.900 0.300 CB 1.049 24 residues pruned to eliminate duplicates Z: 9 3.553 1.737 0.378 0.172 0.750 0.375 CB 1.042 6 residues pruned to eliminate duplicates Z: 10 2.984 1.591 -0.080 0.390 0.889 0.556 CB 0.859 10 residues pruned to eliminate duplicates Z: 19 11.158 1.813 0.622 0.390 0.722 0.389 CB 1.391 19 residues pruned to eliminate duplicates 6 1.753 1.506 0.263 0.100 0.600 0.200 N 1.144 ? Z: 8 4.084 1.332 0.491 0.464 0.857 0.714 N 0.942 Z: 9 2.616 1.434 0.293 0.233 0.875 0.750 N 0.778 Z: 8 7.852 1.870 0.202 0.751 1.000 0.714 CB 1.056 Z: 6 3.492 1.535 0.253 0.449 0.800 0.600 CB 1.069 Z: 6 2.083 1.644 -0.132 0.418 0.800 0.400 CB 0.889 6 residues pruned to eliminate duplicates Z: 8 6.245 1.683 1.044 0.484 0.714 0.429 CB 0.976 Z: 12 8.123 1.732 0.434 0.872 0.909 0.818 CB 0.791 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.006 1.560 0.655 0.503 0.800 0.800 CB 1.080 11 residues pruned to eliminate duplicates Z: 6 5.154 1.504 0.300 0.487 1.000 0.400 CB 1.194 Z: 10 8.218 1.816 0.131 0.620 1.000 0.667 CB 1.191 14 residues pruned to eliminate duplicates Z: 11 4.251 1.346 0.638 0.330 0.800 0.100 N 0.918 11 residues pruned to eliminate duplicates Z: 11 6.494 1.892 0.194 0.556 0.800 0.600 CB 1.077 11 residues pruned to eliminate duplicates Z: 9 10.665 2.015 0.291 0.614 0.875 0.625 CB 1.487 9 residues pruned to eliminate duplicates Z: 7 2.569 1.561 0.426 0.317 0.667 0.667 CB 0.865 7 residues pruned to eliminate duplicates Z: 8 9.165 1.991 0.074 0.732 0.857 0.571 CB 1.533 8 residues pruned to eliminate duplicates Z: 9 9.182 2.011 0.093 0.631 0.875 0.625 CB 1.492 9 residues pruned to eliminate duplicates Z: 11 7.446 1.871 0.113 0.541 0.800 0.500 CB 1.357 11 residues pruned to eliminate duplicates Z: 7 7.103 1.929 0.325 0.745 0.833 0.833 CB 1.094 7 residues pruned to eliminate duplicates Z: 10 5.307 1.745 0.303 0.578 0.778 0.556 CB 0.928 10 residues pruned to eliminate duplicates Z: 6 5.988 1.860 0.307 0.409 0.800 0.400 CB 1.516 13 residues pruned to eliminate duplicates Z: 7 3.435 1.850 0.694 0.217 0.833 0.167 CB 0.749 Z: 6 6.290 1.535 0.448 0.468 1.000 0.600 O 1.307 Z: 7 4.767 1.565 0.335 0.316 0.833 0.500 CA 1.370 Z: 6 4.021 1.499 0.275 0.469 1.000 0.600 CB 0.971 Z: 8 3.488 1.314 0.364 0.506 0.714 0.143 N 1.024 Z: 7 3.955 1.483 0.337 0.577 0.833 0.167 CB 0.907 7 residues pruned to eliminate duplicates Z: 6 5.953 1.994 0.206 0.453 1.000 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 8 8.455 2.069 0.441 0.714 0.857 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 11 6.332 1.938 0.283 0.542 0.800 0.400 CB 0.966 11 residues pruned to eliminate duplicates Z: 10 7.938 2.014 0.254 0.650 0.889 0.444 CB 1.024 10 residues pruned to eliminate duplicates Z: 12 5.263 1.820 0.197 0.561 0.727 0.455 CB 0.944 12 residues pruned to eliminate duplicates Z: 10 8.985 2.013 0.217 0.635 1.000 0.444 CB 1.077 9 residues pruned to eliminate duplicates Z: 7 3.715 1.498 0.618 0.184 0.667 0.167 O 1.373 7 residues pruned to eliminate duplicates Z: 9 11.411 2.007 0.889 0.401 0.750 0.500 CB 1.575 9 residues pruned to eliminate duplicates Z: 6 6.901 1.521 0.638 0.480 1.000 1.000 CA 1.263 6 residues pruned to eliminate duplicates Z: 9 13.119 1.945 0.649 0.545 0.875 0.625 CB 1.581 9 residues pruned to eliminate duplicates Z: 7 6.541 1.895 0.230 0.440 0.833 0.833 N 1.463 6 residues pruned to eliminate duplicates Z: 6 2.795 1.360 0.605 0.285 1.000 0.400 CB 0.729 Z: 9 7.488 1.901 0.387 0.431 1.000 0.500 CB 1.079 6 residues pruned to eliminate duplicates Z: 6 4.398 2.014 0.502 0.200 0.800 0.200 CB 1.162 10 residues pruned to eliminate duplicates Z: 14 17.547 1.930 0.525 0.639 0.923 0.692 O 1.572 14 residues pruned to eliminate duplicates Z: 27 11.753 1.959 0.243 0.357 0.885 0.654 CB 1.248 27 residues pruned to eliminate duplicates Z: 17 13.741 2.074 0.186 0.517 1.000 0.438 CB 1.373 17 residues pruned to eliminate duplicates Z: 25 12.732 2.046 0.216 0.405 0.917 0.583 CB 1.259 33 residues pruned to eliminate duplicates Z: 13 21.447 2.061 0.560 0.839 1.000 0.667 CB 1.438 21 residues pruned to eliminate duplicates Z: 12 17.233 2.039 0.457 0.805 0.909 0.818 CB 1.474 12 residues pruned to eliminate duplicates Z: 31 18.562 2.024 0.326 0.499 0.900 0.667 CB 1.405 21 residues pruned to eliminate duplicates Z: 13 18.679 2.007 0.520 0.838 0.917 0.833 CB 1.441 13 residues pruned to eliminate duplicates Z: 24 20.345 2.066 0.441 0.531 0.913 0.783 CB 1.514 23 residues pruned to eliminate duplicates Z: 13 15.717 1.992 0.610 0.709 0.833 0.500 CB 1.404 13 residues pruned to eliminate duplicates Z: 27 18.821 2.100 0.278 0.555 0.962 0.731 CB 1.355 27 residues pruned to eliminate duplicates Z: 14 17.916 1.887 0.598 0.790 1.000 0.846 CB 1.277 14 residues pruned to eliminate duplicates Z: 20 16.648 2.043 0.308 0.551 0.947 0.632 CB 1.436 20 residues pruned to eliminate duplicates Z: 30 18.082 2.054 0.281 0.503 0.897 0.621 CB 1.419 30 residues pruned to eliminate duplicates Z: 7 7.512 1.801 0.422 0.559 1.000 0.667 CB 1.131 7 residues pruned to eliminate duplicates Z: 27 18.311 2.077 0.379 0.546 0.923 0.654 CB 1.298 27 residues pruned to eliminate duplicates Z: 31 17.428 2.037 0.332 0.501 0.833 0.567 CB 1.406 33 residues pruned to eliminate duplicates Z: 6 4.617 1.730 0.825 0.289 0.800 0.400 CB 1.037 6 residues pruned to eliminate duplicates Z: 30 11.909 2.058 0.300 0.393 0.759 0.483 CB 1.220 30 residues pruned to eliminate duplicates Z: 29 14.219 2.029 0.291 0.360 0.893 0.536 CB 1.336 29 residues pruned to eliminate duplicates Z: 23 11.092 1.924 0.531 0.326 0.818 0.318 CB 1.187 24 residues pruned to eliminate duplicates 6 1.962 1.711 1.076 0.100 0.800 0.200 CB 0.515 ? Z: 7 4.755 1.534 0.470 0.399 1.000 0.500 CA 0.958 6 1.692 1.309 1.218 0.332 0.600 0.400 CA 0.522 ? Z: 10 6.914 1.764 0.438 0.765 0.778 0.667 CB 0.924 10 residues pruned to eliminate duplicates Z: 11 10.215 1.755 0.447 0.751 0.900 0.600 CB 1.130 14 residues pruned to eliminate duplicates Z: 7 10.456 1.940 0.398 0.847 1.000 0.833 CB 1.169 7 residues pruned to eliminate duplicates Z: 18 9.921 1.825 0.414 0.447 0.824 0.471 CB 1.195 11 residues pruned to eliminate duplicates Z: 8 5.909 1.753 0.289 0.795 0.857 0.714 CB 0.890 8 residues pruned to eliminate duplicates Z: 13 9.506 1.830 0.624 0.533 0.750 0.500 CB 1.192 12 residues pruned to eliminate duplicates Z: 9 3.467 1.662 0.363 0.770 1.000 0.750 CB 0.426 9 residues pruned to eliminate duplicates Z: 14 6.886 1.795 0.278 0.497 0.692 0.462 CB 1.206 14 residues pruned to eliminate duplicates Z: 19 11.912 1.856 0.567 0.369 0.833 0.389 CB 1.333 19 residues pruned to eliminate duplicates Z: 11 7.486 1.637 0.234 0.705 1.000 0.800 CB 0.973 11 residues pruned to eliminate duplicates Z: 22 6.745 1.786 0.277 0.344 0.714 0.381 CB 1.070 22 residues pruned to eliminate duplicates Z: 12 9.605 1.927 0.400 0.408 0.909 0.636 N 1.301 14 residues pruned to eliminate duplicates Z: 6 4.265 1.502 0.426 0.481 1.000 0.800 CB 0.908 6 residues pruned to eliminate duplicates Z: 12 11.641 1.915 0.333 0.571 1.000 0.636 N 1.284 12 residues pruned to eliminate duplicates Z: 6 4.588 1.420 0.560 0.422 1.000 0.600 N 1.005 6 residues pruned to eliminate duplicates Z: 13 9.970 1.841 0.395 0.572 0.917 0.500 N 1.141 13 residues pruned to eliminate duplicates Z: 9 7.098 1.593 0.587 0.355 0.875 0.375 CB 1.327 11 residues pruned to eliminate duplicates Z: 8 11.210 2.114 0.246 0.758 0.857 0.286 CB 1.491 11 residues pruned to eliminate duplicates Z: 8 13.704 1.957 0.708 0.698 0.857 0.429 O 1.509 8 residues pruned to eliminate duplicates Z: 8 15.872 1.976 0.590 0.825 1.000 0.714 CB 1.441 15 residues pruned to eliminate duplicates Z: 8 10.303 1.853 0.340 0.742 0.857 0.286 O 1.473 8 residues pruned to eliminate duplicates Z: 10 7.170 1.839 0.317 0.428 0.778 0.222 CB 1.367 10 residues pruned to eliminate duplicates Z: 13 12.799 1.969 0.405 0.534 0.917 0.417 CB 1.409 9 residues pruned to eliminate duplicates Z: 10 10.093 1.815 0.488 0.653 0.778 0.333 CB 1.389 10 residues pruned to eliminate duplicates Z: 13 7.335 1.935 0.318 0.428 0.667 0.417 CB 1.342 13 residues pruned to eliminate duplicates Z: 11 9.265 1.969 0.411 0.496 0.800 0.400 CB 1.324 11 residues pruned to eliminate duplicates Z: 12 12.098 1.842 0.372 0.647 0.909 0.727 CB 1.385 12 residues pruned to eliminate duplicates Z: 10 15.528 1.964 0.638 0.789 0.889 0.667 CB 1.404 12 residues pruned to eliminate duplicates Z: 10 13.362 1.985 0.438 0.745 0.889 0.333 CB 1.410 10 residues pruned to eliminate duplicates Z: 10 8.316 1.994 0.266 0.408 0.889 0.333 CB 1.361 10 residues pruned to eliminate duplicates Z: 13 9.682 1.870 0.464 0.390 0.833 0.333 N 1.376 10 residues pruned to eliminate duplicates Z: 9 11.168 1.784 0.512 0.852 0.875 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 12 16.226 1.927 0.585 0.734 0.909 0.455 CB 1.429 11 residues pruned to eliminate duplicates Z: 10 18.497 1.894 0.746 0.819 0.889 0.556 CB 1.590 15 residues pruned to eliminate duplicates Z: 11 12.393 1.931 0.634 0.684 0.800 0.400 CB 1.311 11 residues pruned to eliminate duplicates Z: 6 5.083 2.194 0.179 0.323 0.800 0.200 CB 1.335 7 residues pruned to eliminate duplicates Z: 6 5.074 1.713 0.383 0.441 0.800 0.800 N 1.272 6 residues pruned to eliminate duplicates Z: 18 16.160 2.153 0.541 0.484 0.882 0.529 CB 1.360 18 residues pruned to eliminate duplicates Z: 10 12.293 1.982 0.308 0.778 1.000 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 24 12.650 2.101 0.435 0.418 0.783 0.565 CB 1.218 24 residues pruned to eliminate duplicates Z: 24 10.400 2.064 0.290 0.380 0.783 0.565 CB 1.182 24 residues pruned to eliminate duplicates Z: 14 11.067 2.116 0.426 0.466 0.846 0.385 CB 1.245 14 residues pruned to eliminate duplicates Z: 18 12.559 2.145 0.404 0.398 0.765 0.412 CB 1.473 18 residues pruned to eliminate duplicates Z: 13 9.342 2.097 0.235 0.365 1.000 0.417 CB 1.204 13 residues pruned to eliminate duplicates Z: 18 16.297 2.133 0.536 0.517 0.824 0.471 CB 1.441 18 residues pruned to eliminate duplicates Z: 18 15.257 2.129 0.386 0.501 0.882 0.647 CB 1.421 18 residues pruned to eliminate duplicates Z: 15 9.933 2.079 0.165 0.393 0.929 0.500 CB 1.321 15 residues pruned to eliminate duplicates Z: 12 8.037 2.072 0.229 0.385 0.818 0.455 CB 1.314 12 residues pruned to eliminate duplicates Z: 20 10.676 1.996 0.240 0.416 0.789 0.526 CB 1.369 20 residues pruned to eliminate duplicates Z: 24 15.240 2.108 0.450 0.457 0.826 0.522 CB 1.315 24 residues pruned to eliminate duplicates Z: 6 5.305 1.663 0.336 0.525 1.000 0.800 CB 1.041 5 residues pruned to eliminate duplicates Z: 15 13.704 1.751 0.442 0.837 0.857 0.643 CB 1.266 14 residues pruned to eliminate duplicates Z: 10 9.900 1.708 0.161 0.841 1.000 0.667 CB 1.240 10 residues pruned to eliminate duplicates Z: 11 8.837 1.684 0.294 0.518 1.000 0.400 N 1.260 11 residues pruned to eliminate duplicates Z: 17 12.334 1.719 0.348 0.849 0.812 0.750 CB 1.213 17 residues pruned to eliminate duplicates Z: 15 8.745 1.700 0.431 0.566 0.786 0.286 N 1.148 15 residues pruned to eliminate duplicates Z: 14 7.117 1.646 0.177 0.451 0.923 0.462 CB 1.160 14 residues pruned to eliminate duplicates Z: 25 13.126 1.747 0.433 0.571 0.792 0.458 N 1.263 25 residues pruned to eliminate duplicates Z: 19 13.083 1.799 0.480 0.613 0.889 0.556 CB 1.171 19 residues pruned to eliminate duplicates Z: 15 15.224 1.944 0.295 0.766 0.929 0.643 CB 1.376 15 residues pruned to eliminate duplicates Z: 18 14.199 1.805 0.475 0.721 0.824 0.588 CB 1.287 18 residues pruned to eliminate duplicates Z: 19 14.816 1.809 0.426 0.718 0.944 0.556 CB 1.177 19 residues pruned to eliminate duplicates Z: 17 15.873 1.759 0.600 0.782 0.875 0.562 CB 1.257 17 residues pruned to eliminate duplicates Z: 19 13.130 1.794 0.404 0.747 0.778 0.667 CB 1.266 19 residues pruned to eliminate duplicates Z: 19 13.093 1.782 0.557 0.689 0.833 0.611 CB 1.123 19 residues pruned to eliminate duplicates Z: 15 15.060 1.919 0.482 0.743 0.857 0.571 CB 1.327 15 residues pruned to eliminate duplicates Z: 31 15.782 1.890 0.451 0.540 0.833 0.500 CB 1.212 31 residues pruned to eliminate duplicates Z: 24 10.481 1.783 0.326 0.403 0.826 0.304 CB 1.239 24 residues pruned to eliminate duplicates Z: 32 21.080 1.895 0.436 0.618 0.903 0.581 CB 1.377 31 residues pruned to eliminate duplicates Z: 10 10.983 1.627 0.878 0.535 0.889 0.333 CB 1.302 10 residues pruned to eliminate duplicates Z: 17 7.339 1.822 0.397 0.374 0.688 0.375 CB 1.199 17 residues pruned to eliminate duplicates Z: 14 13.984 2.009 0.538 0.535 0.846 0.462 CB 1.434 14 residues pruned to eliminate duplicates Z: 18 15.949 1.937 0.628 0.417 1.000 0.471 CB 1.338 18 residues pruned to eliminate duplicates Z: 7 7.732 1.649 0.792 0.392 0.833 0.500 N 1.436 7 residues pruned to eliminate duplicates Z: 16 12.911 1.918 0.678 0.477 0.800 0.467 CB 1.326 16 residues pruned to eliminate duplicates Z: 14 10.048 1.900 0.554 0.565 0.692 0.462 CB 1.280 14 residues pruned to eliminate duplicates Z: 32 18.217 1.872 0.406 0.562 0.903 0.484 CB 1.296 32 residues pruned to eliminate duplicates Z: 14 17.249 1.976 0.624 0.517 1.000 0.615 CB 1.466 14 residues pruned to eliminate duplicates Z: 17 11.200 1.847 0.448 0.446 0.875 0.438 CB 1.266 17 residues pruned to eliminate duplicates Z: 11 16.684 2.085 0.698 0.648 0.900 0.800 CB 1.442 11 residues pruned to eliminate duplicates Z: 34 17.816 1.840 0.505 0.562 0.818 0.485 CB 1.289 34 residues pruned to eliminate duplicates Z: 9 6.329 1.749 0.123 0.412 1.000 0.500 CB 1.249 9 residues pruned to eliminate duplicates Z: 24 8.915 1.831 0.027 0.434 0.826 0.435 CB 1.280 24 residues pruned to eliminate duplicates Z: 6 7.366 1.894 0.094 0.615 1.000 0.200 CB 1.426 7 residues pruned to eliminate duplicates Z: 6 4.004 1.640 -0.086 0.767 0.800 0.600 CB 1.178 6 residues pruned to eliminate duplicates Z: 17 7.053 1.773 0.069 0.418 0.938 0.500 CB 1.081 17 residues pruned to eliminate duplicates Z: 11 5.806 1.714 0.123 0.415 0.900 0.400 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 3.076 1.501 0.080 0.315 0.900 0.200 CB 0.818 Z: 12 16.116 1.935 0.410 0.785 1.000 0.545 CB 1.385 12 residues pruned to eliminate duplicates Z: 8 5.057 1.848 0.416 0.447 0.571 0.143 N 1.350 8 residues pruned to eliminate duplicates Z: 6 7.556 1.856 0.241 0.611 1.000 0.000 N 1.321 6 residues pruned to eliminate duplicates Z: 16 11.207 1.732 0.495 0.363 0.933 0.200 CB 1.388 16 residues pruned to eliminate duplicates Z: 20 17.925 1.789 0.514 0.629 0.947 0.474 CB 1.420 14 residues pruned to eliminate duplicates Z: 11 15.422 1.924 0.472 0.713 0.900 0.500 CB 1.577 11 residues pruned to eliminate duplicates Z: 13 15.670 1.862 0.387 0.706 0.917 0.583 CB 1.584 13 residues pruned to eliminate duplicates Z: 16 12.619 1.889 0.282 0.690 0.733 0.533 CB 1.542 16 residues pruned to eliminate duplicates Z: 21 14.609 1.758 0.505 0.565 0.900 0.350 CB 1.288 21 residues pruned to eliminate duplicates Z: 22 14.594 1.751 0.495 0.568 0.857 0.333 CB 1.330 22 residues pruned to eliminate duplicates Z: 21 17.141 1.802 0.500 0.647 0.900 0.300 CB 1.374 21 residues pruned to eliminate duplicates Z: 24 11.055 1.701 0.256 0.505 0.826 0.391 CB 1.299 24 residues pruned to eliminate duplicates Z: 21 14.997 1.833 0.316 0.589 0.900 0.500 CB 1.419 21 residues pruned to eliminate duplicates Z: 10 6.576 1.653 0.207 0.627 0.778 0.444 CB 1.253 10 residues pruned to eliminate duplicates Z: 18 15.646 1.860 0.406 0.553 1.000 0.529 CB 1.379 18 residues pruned to eliminate duplicates Z: 17 12.846 1.790 0.370 0.701 0.875 0.625 CB 1.246 17 residues pruned to eliminate duplicates Z: 17 13.596 1.874 0.641 0.574 0.750 0.250 CB 1.372 17 residues pruned to eliminate duplicates Z: 8 5.251 1.695 0.065 0.565 0.857 0.286 CB 1.205 8 residues pruned to eliminate duplicates Z: 6 6.297 1.684 0.212 0.683 1.000 0.200 CB 1.166 6 residues pruned to eliminate duplicates Z: 7 3.377 1.960 0.310 0.624 0.333 0.333 CB 1.433 5 residues pruned to eliminate duplicates Z: 8 13.606 1.908 0.574 0.804 1.000 0.429 CB 1.313 8 residues pruned to eliminate duplicates Z: 7 12.961 1.940 0.810 0.763 1.000 0.500 N 1.193 7 residues pruned to eliminate duplicates Z: 8 9.415 1.958 0.618 0.643 0.857 0.429 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 8.035 1.902 0.451 0.582 0.714 0.286 N 1.423 8 residues pruned to eliminate duplicates Z: 7 10.573 1.894 0.745 0.508 0.833 0.167 N 1.555 6 residues pruned to eliminate duplicates Z: 10 9.727 1.859 0.389 0.640 1.000 0.222 CB 1.102 9 residues pruned to eliminate duplicates Z: 9 8.223 1.616 0.498 0.706 1.000 0.375 CB 0.997 9 residues pruned to eliminate duplicates Z: 9 12.837 1.890 0.510 0.737 1.000 0.375 CB 1.286 10 residues pruned to eliminate duplicates Z: 6 7.060 1.920 0.290 0.679 0.800 0.600 N 1.351 13 residues pruned to eliminate duplicates Z: 8 5.551 1.761 0.396 0.494 0.714 0.429 N 1.202 8 residues pruned to eliminate duplicates Z: 8 7.577 1.816 0.538 0.616 1.000 0.571 N 0.918 8 residues pruned to eliminate duplicates Z: 7 5.525 1.934 0.317 0.627 0.667 0.333 CB 1.179 7 residues pruned to eliminate duplicates Z: 8 3.226 1.830 0.334 0.597 0.714 0.429 N 0.637 8 residues pruned to eliminate duplicates Z: 12 12.252 1.816 0.361 0.738 0.909 0.364 CB 1.328 12 residues pruned to eliminate duplicates Z: 13 10.322 1.700 0.547 0.788 0.750 0.583 N 1.173 13 residues pruned to eliminate duplicates Z: 13 11.170 1.764 0.295 0.742 0.833 0.500 CB 1.364 12 residues pruned to eliminate duplicates Z: 10 9.123 1.750 0.504 0.782 0.778 0.667 N 1.159 10 residues pruned to eliminate duplicates Z: 7 4.714 1.600 0.361 0.545 1.000 0.667 CB 0.846 7 residues pruned to eliminate duplicates Z: 13 13.235 1.802 0.402 0.762 0.917 0.667 CB 1.307 13 residues pruned to eliminate duplicates Z: 8 6.486 1.742 0.159 0.753 0.857 0.857 CB 1.131 8 residues pruned to eliminate duplicates Z: 12 7.757 1.771 0.199 0.514 0.909 0.455 CB 1.194 12 residues pruned to eliminate duplicates Z: 7 3.924 1.669 0.572 0.536 0.667 0.333 CB 0.884 Z: 11 3.855 1.602 0.437 0.503 0.600 0.400 CB 0.880 23 residues pruned to eliminate duplicates Z: 7 6.741 1.832 0.671 0.678 0.667 0.167 CB 1.144 9 residues pruned to eliminate duplicates 6 1.393 1.730 0.611 0.570 0.200 0.200 CB 1.044 ? Z: 6 6.275 1.787 0.811 0.794 0.800 0.400 CB 0.837 6 residues pruned to eliminate duplicates Z: 10 5.257 1.676 0.777 0.528 0.667 0.222 CB 0.859 7 residues pruned to eliminate duplicates Z: 7 3.866 1.694 -0.063 0.760 0.833 0.500 CB 0.947 5 residues pruned to eliminate duplicates Z: 12 13.384 1.842 0.519 0.826 1.000 0.636 CB 1.088 14 residues pruned to eliminate duplicates Z: 12 13.052 1.766 0.719 0.833 1.000 0.818 CB 0.973 12 residues pruned to eliminate duplicates Z: 12 8.608 1.759 0.510 0.565 0.909 0.455 CB 1.009 12 residues pruned to eliminate duplicates Z: 12 8.580 1.790 0.517 0.524 0.909 0.455 CB 1.023 12 residues pruned to eliminate duplicates Z: 14 8.832 1.771 0.469 0.469 0.846 0.538 CB 1.149 14 residues pruned to eliminate duplicates Z: 8 4.524 1.761 0.636 0.431 0.714 0.286 CB 0.893 8 residues pruned to eliminate duplicates Z: 10 9.055 1.778 0.519 0.466 0.889 0.444 CB 1.302 10 residues pruned to eliminate duplicates Z: 9 10.888 1.824 0.602 0.666 0.875 0.375 CB 1.291 9 residues pruned to eliminate duplicates Z: 24 9.147 1.775 0.419 0.301 0.783 0.304 CB 1.207 24 residues pruned to eliminate duplicates Z: 9 12.294 1.849 0.587 0.716 0.875 0.625 CB 1.393 9 residues pruned to eliminate duplicates Z: 8 5.575 1.561 0.705 0.733 0.714 0.286 N 0.899 Z: 8 8.477 1.730 0.588 0.476 0.857 0.286 N 1.394 7 residues pruned to eliminate duplicates Z: 9 9.073 1.632 0.516 0.492 1.000 0.375 CB 1.307 15 residues pruned to eliminate duplicates Z: 7 11.070 1.747 0.864 0.511 1.000 0.500 N 1.372 10 residues pruned to eliminate duplicates Z: 6 7.039 1.653 0.217 0.754 1.000 0.800 O 1.248 6 residues pruned to eliminate duplicates Z: 7 9.572 1.704 0.808 0.462 1.000 0.667 N 1.318 6 residues pruned to eliminate duplicates Z: 10 18.818 1.936 0.443 0.878 1.000 1.000 CB 1.630 10 residues pruned to eliminate duplicates Z: 10 16.656 1.867 0.764 0.806 0.889 0.667 CB 1.453 10 residues pruned to eliminate duplicates Z: 9 20.336 1.951 0.765 0.862 1.000 0.750 N 1.533 10 residues pruned to eliminate duplicates Z: 10 21.067 1.880 0.922 0.811 1.000 0.778 CB 1.483 10 residues pruned to eliminate duplicates Z: 10 16.999 1.896 0.650 0.808 1.000 0.778 CB 1.385 10 residues pruned to eliminate duplicates Z: 9 16.443 1.946 0.396 0.875 1.000 0.875 N 1.556 9 residues pruned to eliminate duplicates Z: 9 14.923 1.880 0.570 0.753 0.875 0.625 CB 1.631 8 residues pruned to eliminate duplicates Z: 10 15.614 1.873 0.565 0.828 0.889 0.667 CB 1.505 10 residues pruned to eliminate duplicates Z: 6 4.093 1.680 -0.173 0.455 1.000 0.600 O 1.381 6 residues pruned to eliminate duplicates Z: 8 5.015 1.708 -0.039 0.453 0.857 0.429 N 1.414 8 residues pruned to eliminate duplicates Z: 11 3.764 1.580 0.340 0.241 0.700 0.400 CB 1.084 11 residues pruned to eliminate duplicates Z: 17 10.204 1.945 0.254 0.436 0.750 0.312 N 1.491 27 residues pruned to eliminate duplicates Z: 10 7.316 1.557 0.575 0.566 0.889 0.222 CB 1.049 15 residues pruned to eliminate duplicates Z: 8 5.473 1.590 0.415 0.394 0.857 0.143 CB 1.200 8 residues pruned to eliminate duplicates Z: 30 8.165 1.760 0.363 0.205 0.690 0.207 CB 1.300 30 residues pruned to eliminate duplicates Z: 15 9.850 1.929 0.165 0.453 0.857 0.286 N 1.435 15 residues pruned to eliminate duplicates Z: 13 13.880 2.094 0.443 0.501 0.833 0.417 CB 1.590 13 residues pruned to eliminate duplicates Z: 27 12.688 1.808 0.310 0.443 0.808 0.308 CB 1.380 27 residues pruned to eliminate duplicates Z: 14 8.386 1.945 0.352 0.348 0.692 0.462 CB 1.506 14 residues pruned to eliminate duplicates Z: 14 9.553 1.995 0.455 0.396 0.769 0.538 CB 1.324 14 residues pruned to eliminate duplicates Z: 19 12.430 1.948 0.457 0.418 0.722 0.444 CB 1.558 19 residues pruned to eliminate duplicates Z: 14 12.920 2.054 0.408 0.443 0.769 0.385 CB 1.707 14 residues pruned to eliminate duplicates Z: 19 13.048 1.964 0.435 0.387 0.833 0.333 CB 1.477 19 residues pruned to eliminate duplicates Z: 18 12.381 2.011 0.320 0.415 0.824 0.353 CB 1.502 18 residues pruned to eliminate duplicates Z: 21 8.139 1.933 0.180 0.416 0.700 0.300 CB 1.244 21 residues pruned to eliminate duplicates Z: 22 14.248 1.927 0.353 0.425 0.857 0.333 CB 1.503 22 residues pruned to eliminate duplicates Z: 23 16.613 1.907 0.524 0.506 0.864 0.409 CB 1.402 28 residues pruned to eliminate duplicates Z: 9 7.887 1.665 0.551 0.525 0.875 0.375 O 1.203 9 residues pruned to eliminate duplicates Z: 23 12.325 1.905 0.433 0.489 0.818 0.455 CB 1.189 23 residues pruned to eliminate duplicates Z: 20 12.127 1.862 0.559 0.345 0.737 0.368 CB 1.538 21 residues pruned to eliminate duplicates Z: 8 8.230 1.589 0.484 0.593 0.857 0.429 CB 1.408 8 residues pruned to eliminate duplicates Z: 24 12.080 1.850 0.603 0.449 0.739 0.304 CB 1.211 24 residues pruned to eliminate duplicates Z: 13 10.191 1.665 1.063 0.351 0.750 0.250 CB 1.342 12 residues pruned to eliminate duplicates Z: 9 10.167 1.712 0.559 0.680 0.875 0.375 CB 1.305 10 residues pruned to eliminate duplicates Z: 7 3.052 1.870 0.632 0.268 0.667 0.167 CB 0.797 7 residues pruned to eliminate duplicates Z: 8 6.308 1.662 0.181 0.443 1.000 0.429 N 1.288 8 residues pruned to eliminate duplicates Z: 9 5.365 1.699 0.201 0.570 0.750 0.375 CB 1.158 9 residues pruned to eliminate duplicates Z: 10 5.683 1.912 0.353 0.412 0.667 0.333 CB 1.205 10 residues pruned to eliminate duplicates Z: 12 9.752 1.737 0.374 0.568 0.818 0.364 N 1.411 12 residues pruned to eliminate duplicates Z: 10 15.202 1.890 0.387 0.738 1.000 0.333 CB 1.561 10 residues pruned to eliminate duplicates Z: 11 13.614 1.825 0.368 0.723 1.000 0.700 O 1.410 9 residues pruned to eliminate duplicates Z: 10 10.625 1.753 0.503 0.761 0.889 0.889 O 1.199 10 residues pruned to eliminate duplicates Z: 13 20.953 1.968 0.458 0.795 1.000 0.750 O 1.628 12 residues pruned to eliminate duplicates Z: 13 12.533 1.877 0.351 0.799 0.833 0.417 CB 1.317 13 residues pruned to eliminate duplicates Z: 15 10.138 1.775 0.268 0.706 0.786 0.500 N 1.271 15 residues pruned to eliminate duplicates Z: 7 10.428 1.931 0.620 0.600 0.833 0.833 N 1.485 7 residues pruned to eliminate duplicates Z: 9 8.006 1.789 0.496 0.556 0.750 0.375 CB 1.336 9 residues pruned to eliminate duplicates Z: 10 8.519 1.916 0.333 0.583 0.778 0.556 CB 1.320 10 residues pruned to eliminate duplicates Z: 11 12.020 1.846 0.495 0.688 0.900 0.300 CB 1.288 8 residues pruned to eliminate duplicates Z: 11 11.549 1.814 0.592 0.673 0.900 0.500 CB 1.198 14 residues pruned to eliminate duplicates Z: 11 14.983 1.900 0.599 0.728 0.900 0.400 CB 1.412 11 residues pruned to eliminate duplicates Z: 10 13.710 1.909 0.608 0.665 0.889 0.556 N 1.438 10 residues pruned to eliminate duplicates Z: 7 8.912 2.060 0.315 0.719 0.833 0.333 N 1.321 7 residues pruned to eliminate duplicates Z: 10 16.979 1.942 0.909 0.684 0.889 0.556 N 1.450 10 residues pruned to eliminate duplicates Z: 10 13.324 1.946 0.518 0.742 0.778 0.444 CB 1.555 10 residues pruned to eliminate duplicates Z: 12 8.354 1.846 0.351 0.725 0.636 0.455 CB 1.295 12 residues pruned to eliminate duplicates Z: 12 10.678 1.889 0.410 0.695 0.818 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 21 6.909 1.565 0.172 0.297 0.850 0.400 CB 1.244 18 residues pruned to eliminate duplicates Z: 14 10.801 1.790 0.208 0.643 0.923 0.385 O 1.314 14 residues pruned to eliminate duplicates Z: 13 8.367 1.964 0.121 0.512 0.833 0.333 CB 1.302 29 residues pruned to eliminate duplicates Z: 12 12.731 1.888 0.353 0.700 1.000 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 13 10.531 1.765 0.266 0.595 0.917 0.667 CB 1.355 11 residues pruned to eliminate duplicates Z: 12 13.013 1.878 0.466 0.718 0.909 0.636 CB 1.287 12 residues pruned to eliminate duplicates Z: 12 15.029 1.912 0.425 0.746 0.909 0.636 CB 1.469 12 residues pruned to eliminate duplicates Z: 17 9.524 1.875 0.286 0.476 0.750 0.312 CB 1.349 17 residues pruned to eliminate duplicates Z: 20 8.503 1.760 0.186 0.439 0.789 0.474 CB 1.261 20 residues pruned to eliminate duplicates Z: 21 11.895 1.842 0.308 0.435 0.900 0.550 CB 1.311 21 residues pruned to eliminate duplicates Z: 17 10.772 1.885 0.111 0.538 0.875 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 7 11.559 1.921 0.474 0.694 1.000 0.833 CB 1.395 Z: 12 6.923 1.673 0.561 0.351 0.818 0.273 CB 1.147 12 residues pruned to eliminate duplicates Z: 7 8.024 1.852 0.653 0.447 0.833 0.167 CB 1.356 7 residues pruned to eliminate duplicates Z: 7 8.454 1.815 0.726 0.503 1.000 0.667 CB 1.098 5 residues pruned to eliminate duplicates Z: 6 3.783 1.579 0.265 0.295 1.000 0.200 N 1.066 6 residues pruned to eliminate duplicates Z: 13 16.412 2.039 0.475 0.836 1.000 0.750 CB 1.179 13 residues pruned to eliminate duplicates Z: 13 14.361 1.908 0.455 0.740 0.917 0.667 O 1.313 13 residues pruned to eliminate duplicates Z: 10 12.283 1.879 0.756 0.538 0.889 0.444 N 1.345 10 residues pruned to eliminate duplicates Z: 14 16.590 1.970 0.606 0.655 0.923 0.615 CB 1.363 14 residues pruned to eliminate duplicates Z: 14 13.571 1.998 0.517 0.700 0.846 0.769 CB 1.223 14 residues pruned to eliminate duplicates Z: 14 13.660 1.755 0.780 0.643 0.923 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 17 17.048 2.000 0.727 0.534 0.812 0.562 CB 1.469 22 residues pruned to eliminate duplicates Z: 20 14.442 1.723 0.615 0.812 0.947 0.737 CB 0.958 17 residues pruned to eliminate duplicates Z: 15 14.021 1.867 0.595 0.716 0.857 0.571 CB 1.207 15 residues pruned to eliminate duplicates Z: 22 14.582 1.907 0.614 0.532 0.810 0.524 CB 1.238 30 residues pruned to eliminate duplicates Z: 14 14.814 1.881 0.626 0.738 0.923 0.538 CB 1.175 14 residues pruned to eliminate duplicates Z: 29 21.091 1.932 0.630 0.592 0.929 0.571 CB 1.248 29 residues pruned to eliminate duplicates Z: 26 21.185 2.006 0.628 0.598 0.920 0.680 CB 1.284 26 residues pruned to eliminate duplicates Z: 6 2.839 1.388 0.468 0.606 1.000 0.600 CB 0.563 6 residues pruned to eliminate duplicates Z: 17 7.646 1.884 0.554 0.276 0.812 0.500 CB 1.036 Z: 6 2.252 1.444 0.531 0.291 0.600 0.200 CB 0.959 6 residues pruned to eliminate duplicates Z: 13 8.049 1.877 0.740 0.389 0.833 0.750 CB 0.960 12 residues pruned to eliminate duplicates Z: 6 3.478 1.465 0.354 0.436 0.800 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 11 12.729 2.049 0.766 0.641 0.900 0.800 CB 1.084 11 residues pruned to eliminate duplicates Z: 17 8.473 1.900 0.739 0.341 0.812 0.500 CB 0.939 17 residues pruned to eliminate duplicates Z: 13 10.812 2.035 0.675 0.470 0.917 0.667 CB 1.030 13 residues pruned to eliminate duplicates Z: 6 3.553 1.663 0.045 0.270 1.000 0.800 N 1.187 6 residues pruned to eliminate duplicates 498 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 9 D: 6 E: 6 F: 6 G: 8 H: 8 I: 11 J: 8 K: 9 L: 7 M: 12 N: 10 O: 9 P: 31 Q: 7 R: 15 S: 12 T: 8 U: 13 V: 10 W: 25 X: 33 Y: 14 Z: 20 Z: 9 Z: 13 Z: 10 Z: 12 Z: 8 Z: 10 Z: 28 Z: 16 Z: 12 Z: 17 Z: 9 Z: 9 Z: 25 Z: 6 CC for partial structure against native data = 17.83 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.504, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.572, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.626, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.745 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 967 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 15.543 2.014 0.573 0.670 1.000 0.818 CB 1.264 B: 10 11.884 2.034 0.395 0.753 0.889 0.556 CB 1.253 C: 12 12.609 1.834 0.332 0.752 0.909 0.636 CB 1.367 D: 8 12.843 2.198 0.352 0.788 0.857 0.714 N 1.480 9 residues pruned to eliminate duplicates E: 9 6.641 1.776 0.106 0.429 0.875 0.500 CB 1.470 F: 11 13.462 2.078 0.433 0.871 0.800 0.600 CB 1.303 9 residues pruned to eliminate duplicates G: 7 6.417 1.934 0.126 0.588 0.833 0.667 CB 1.327 7 residues pruned to eliminate duplicates H: 6 4.244 2.058 0.366 0.416 0.600 0.400 CB 1.228 I: 6 9.219 2.015 0.028 0.626 1.000 0.600 O 1.768 J: 7 6.649 2.020 0.349 0.480 0.667 0.500 CB 1.523 K: 13 8.322 1.887 0.483 0.316 0.750 0.500 N 1.403 L: 7 6.602 1.820 0.453 0.669 0.833 0.667 CB 1.046 M: 6 8.820 2.024 0.309 0.783 0.800 0.800 CB 1.450 N: 13 14.339 1.736 0.386 0.781 0.917 0.583 O 1.465 O: 11 10.115 1.782 0.299 0.763 0.900 0.600 N 1.215 P: 13 10.823 1.660 0.275 0.769 0.917 0.833 O 1.269 13 residues pruned to eliminate duplicates Q: 30 19.676 1.987 0.294 0.452 0.966 0.345 CB 1.546 12 residues pruned to eliminate duplicates R: 11 13.060 1.903 0.439 0.716 0.900 0.500 CB 1.378 S: 20 12.808 1.932 0.314 0.438 0.895 0.526 CB 1.380 20 residues pruned to eliminate duplicates T: 10 10.937 1.892 0.966 0.503 0.889 0.444 CB 1.100 U: 6 3.076 1.888 0.118 0.411 0.600 0.400 N 1.192 V: 11 8.363 2.016 0.373 0.489 0.800 0.600 CB 1.207 W: 6 4.471 1.880 -0.054 0.701 0.800 0.800 CB 1.170 X: 8 7.943 2.047 0.154 0.760 0.857 0.714 CB 1.177 8 residues pruned to eliminate duplicates Y: 9 4.080 1.660 0.262 0.423 0.875 0.625 CB 0.852 Z: 13 13.064 1.784 0.353 0.783 1.000 0.750 CB 1.218 13 residues pruned to eliminate duplicates Z: 11 5.039 1.863 0.380 0.792 0.800 0.500 CB 0.600 Z: 7 3.969 1.282 0.883 0.655 0.833 0.500 C 0.698 Z: 14 3.499 1.812 0.275 0.260 0.538 0.231 CB 1.027 Z: 8 3.614 1.713 0.058 0.285 0.857 0.429 CB 1.119 Z: 8 4.716 1.777 0.468 0.596 0.714 0.429 CB 0.873 Z: 12 7.730 1.825 -0.006 0.846 0.909 0.727 CB 1.050 Z: 7 8.897 1.873 0.252 0.794 1.000 0.833 CB 1.197 Z: 10 5.306 1.874 0.522 0.831 0.889 0.667 CB 0.524 9 residues pruned to eliminate duplicates Z: 6 5.729 1.847 -0.088 0.619 1.000 0.800 CB 1.360 Z: 11 7.861 1.507 0.337 0.655 0.900 0.600 CB 1.187 Z: 8 8.547 1.693 0.775 0.738 0.857 0.714 CB 1.013 Z: 7 11.486 2.003 0.375 0.821 0.833 0.833 CB 1.547 7 residues pruned to eliminate duplicates Z: 9 5.822 1.738 0.173 0.482 0.875 0.625 CB 1.175 8 residues pruned to eliminate duplicates Z: 13 8.968 1.759 0.604 0.361 0.833 0.250 CB 1.279 12 residues pruned to eliminate duplicates Z: 9 20.343 1.862 0.867 0.831 1.000 0.500 N 1.555 Z: 12 11.930 1.923 0.512 0.815 0.818 0.727 CB 1.150 Z: 6 5.777 1.537 0.720 0.398 1.000 0.400 CB 1.088 Z: 9 7.795 1.792 0.469 0.368 0.750 0.250 N 1.609 Z: 6 5.429 1.850 0.670 0.296 0.800 0.600 CB 1.235 Z: 6 3.645 1.471 0.381 0.367 0.800 0.400 CB 1.158 Z: 12 9.554 1.904 0.283 0.506 0.818 0.545 CB 1.433 10 residues pruned to eliminate duplicates Z: 9 5.796 1.783 0.501 0.765 0.875 0.625 CB 0.692 Z: 6 2.481 1.775 0.256 0.471 0.800 0.200 CB 0.641 Z: 14 8.133 1.731 0.437 0.838 0.692 0.308 CB 0.979 14 residues pruned to eliminate duplicates Z: 9 5.681 1.834 0.240 0.867 0.875 0.750 CB 0.738 9 residues pruned to eliminate duplicates Z: 8 7.017 1.685 0.585 0.401 0.857 0.429 CB 1.285 8 residues pruned to eliminate duplicates Z: 11 10.056 1.852 0.125 0.734 1.000 0.500 CB 1.237 11 residues pruned to eliminate duplicates Z: 14 15.174 1.868 0.497 0.844 1.000 0.769 CB 1.119 12 residues pruned to eliminate duplicates Z: 8 8.161 1.682 0.239 0.695 1.000 0.714 CB 1.240 7 residues pruned to eliminate duplicates Z: 16 15.998 1.789 0.303 0.919 1.000 0.867 CB 1.249 Z: 8 8.131 1.913 0.280 0.847 0.857 0.857 CB 1.087 8 residues pruned to eliminate duplicates Z: 11 9.024 1.870 0.387 0.760 0.900 0.600 CB 0.970 12 residues pruned to eliminate duplicates Z: 28 11.465 1.877 0.392 0.417 0.741 0.370 CB 1.244 12 residues pruned to eliminate duplicates Z: 6 4.110 1.735 0.287 0.683 0.800 0.600 CB 0.870 6 residues pruned to eliminate duplicates Z: 11 10.191 1.921 0.096 0.925 1.000 0.900 CB 1.074 12 residues pruned to eliminate duplicates Z: 7 2.181 1.655 0.149 0.503 0.667 0.500 CB 0.701 Z: 6 4.848 1.758 0.201 0.711 0.800 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 6 7.460 1.893 0.050 0.628 1.000 0.600 O 1.488 Z: 9 6.439 1.974 0.401 0.123 0.875 0.625 N 1.510 9 residues pruned to eliminate duplicates Z: 6 3.894 1.747 0.422 0.293 0.600 0.400 O 1.474 Z: 6 4.668 1.715 0.768 0.617 0.600 0.400 CB 1.028 Z: 7 4.935 1.729 0.099 0.680 0.833 0.500 N 1.078 Z: 16 12.540 1.864 0.240 0.867 0.800 0.800 CB 1.281 16 residues pruned to eliminate duplicates Z: 10 12.684 1.885 0.420 0.866 0.778 0.778 CB 1.488 10 residues pruned to eliminate duplicates Z: 11 11.748 2.012 0.388 0.460 0.800 0.600 O 1.732 12 residues pruned to eliminate duplicates Z: 7 2.098 1.848 -0.051 0.247 0.667 0.500 CB 0.981 Z: 13 4.987 1.631 0.554 0.299 0.583 0.250 CB 1.219 Z: 13 11.827 1.769 0.355 0.845 1.000 0.667 CB 1.059 13 residues pruned to eliminate duplicates Z: 10 2.172 1.595 0.158 0.413 0.667 0.444 CB 0.644 6 residues pruned to eliminate duplicates Z: 8 5.412 1.735 0.222 0.505 0.857 0.714 CB 1.120 6 residues pruned to eliminate duplicates Z: 6 3.460 1.577 0.534 0.524 0.600 0.600 N 1.041 9 residues pruned to eliminate duplicates Z: 8 7.205 1.718 0.392 0.584 1.000 0.429 CB 1.050 6 residues pruned to eliminate duplicates Z: 7 6.952 1.760 0.644 0.549 0.667 0.167 CA 1.403 Z: 9 8.093 1.674 0.277 0.765 0.875 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 6 3.172 1.813 -0.042 0.430 0.800 0.400 CB 1.098 Z: 15 6.241 1.696 0.324 0.222 0.786 0.357 CB 1.308 Z: 6 4.194 1.765 0.103 0.441 0.800 0.400 CB 1.280 Z: 10 5.935 1.728 0.389 0.227 0.778 0.222 N 1.458 8 residues pruned to eliminate duplicates Z: 11 8.168 1.865 0.518 0.461 0.800 0.600 CB 1.187 11 residues pruned to eliminate duplicates Z: 13 5.126 1.647 0.227 0.367 0.833 0.417 CB 1.014 Z: 12 9.702 1.640 0.384 0.571 0.909 0.364 CB 1.324 Z: 6 4.450 1.531 1.035 0.537 0.800 0.400 CB 0.770 Z: 6 2.809 1.720 -0.060 0.640 0.800 0.600 CB 0.852 Z: 8 10.692 1.873 0.517 0.748 0.714 0.571 O 1.595 8 residues pruned to eliminate duplicates Z: 6 6.134 1.521 0.190 0.640 1.000 0.800 O 1.329 6 residues pruned to eliminate duplicates Z: 6 3.221 1.592 0.028 0.539 0.800 0.400 N 1.059 10 1.875 1.596 0.239 0.157 0.444 0.111 CB 1.082 ? Z: 9 7.720 1.762 0.772 0.526 0.875 0.375 N 0.973 5 residues pruned to eliminate duplicates Z: 8 8.775 1.835 0.208 0.794 1.000 0.429 CB 1.156 Z: 7 5.264 1.565 0.401 0.831 0.833 0.833 CB 0.883 Z: 6 3.364 1.825 0.020 0.552 0.600 0.600 CB 1.280 Z: 16 11.443 1.806 0.086 0.826 0.867 0.800 CB 1.311 16 residues pruned to eliminate duplicates Z: 17 16.445 1.817 0.188 0.903 0.938 0.812 CB 1.448 17 residues pruned to eliminate duplicates Z: 10 7.367 1.685 0.256 0.771 0.778 0.556 CB 1.174 2 residues pruned to eliminate duplicates Z: 12 17.499 1.959 0.731 0.905 1.000 0.727 CB 1.107 18 residues pruned to eliminate duplicates Z: 9 5.851 1.703 0.106 0.687 0.750 0.375 CB 1.233 9 residues pruned to eliminate duplicates Z: 15 13.986 1.919 0.454 0.685 0.786 0.714 CB 1.439 18 residues pruned to eliminate duplicates Z: 12 6.958 1.670 0.258 0.447 0.818 0.364 N 1.289 Z: 17 7.366 1.722 0.432 0.639 0.750 0.500 CB 0.874 Z: 6 3.094 1.662 0.227 0.390 0.800 0.400 CB 0.953 Z: 6 3.463 1.639 0.387 0.405 0.600 0.600 CB 1.255 Z: 7 9.327 1.977 0.037 0.866 1.000 0.667 CB 1.360 9 residues pruned to eliminate duplicates Z: 11 8.244 1.770 0.346 0.434 0.900 0.400 N 1.302 11 residues pruned to eliminate duplicates Z: 6 2.674 1.463 0.176 0.472 1.000 0.600 CB 0.715 Z: 11 11.888 1.616 0.498 0.784 1.000 0.800 CB 1.209 11 residues pruned to eliminate duplicates Z: 8 6.854 1.736 0.470 0.753 0.857 0.857 CB 0.945 Z: 7 4.999 1.711 0.651 0.431 0.833 0.500 N 0.931 Z: 11 10.640 1.653 0.453 0.494 1.000 0.600 N 1.408 14 residues pruned to eliminate duplicates Z: 6 2.276 1.586 0.606 0.666 0.800 0.800 CB 0.429 Z: 11 6.732 1.699 0.439 0.430 0.700 0.700 CB 1.338 7 residues pruned to eliminate duplicates Z: 8 6.031 1.482 0.383 0.710 1.000 0.429 CB 0.919 Z: 10 7.013 1.619 0.571 0.392 0.778 0.444 N 1.325 Z: 11 6.500 1.610 0.224 0.818 0.900 0.600 N 0.879 11 residues pruned to eliminate duplicates Z: 16 18.204 1.868 0.581 0.838 0.933 0.733 CB 1.275 14 residues pruned to eliminate duplicates Z: 11 4.382 1.588 0.345 0.377 0.700 0.400 CB 1.056 Z: 22 12.230 1.719 0.586 0.489 0.857 0.619 CB 1.154 11 residues pruned to eliminate duplicates Z: 8 5.806 1.445 0.385 0.492 0.857 0.429 O 1.289 8 residues pruned to eliminate duplicates Z: 9 6.760 1.495 0.724 0.673 0.875 0.750 N 0.904 9 residues pruned to eliminate duplicates Z: 6 3.655 1.452 0.398 0.464 0.800 0.600 CB 1.044 Z: 8 5.064 1.709 0.423 0.653 0.571 0.429 CB 1.195 8 residues pruned to eliminate duplicates Z: 11 7.060 1.703 0.295 0.424 0.900 0.600 N 1.217 Z: 9 3.722 1.605 0.432 0.343 0.750 0.500 CB 0.905 Z: 12 11.702 1.802 0.298 0.842 0.909 0.818 CB 1.237 13 residues pruned to eliminate duplicates Z: 10 6.880 1.934 0.462 0.444 0.778 0.444 CB 1.105 Z: 11 5.057 1.635 0.288 0.403 0.800 0.400 CB 1.051 7 residues pruned to eliminate duplicates Z: 6 3.930 1.601 0.548 0.699 0.800 0.800 CB 0.739 Z: 7 3.545 1.863 0.163 0.245 0.667 0.333 N 1.346 6 1.824 1.498 -0.038 0.641 0.800 0.400 CB 0.620 ? Z: 9 3.897 1.800 0.076 0.355 0.750 0.750 CB 1.110 Z: 8 3.184 1.746 0.451 0.290 0.714 0.429 CB 0.842 5 residues pruned to eliminate duplicates Z: 12 8.717 1.793 0.644 0.854 0.909 0.727 CB 0.724 17 residues pruned to eliminate duplicates 7 1.898 1.427 0.320 0.484 0.667 0.333 CB 0.627 ? Z: 11 10.442 1.920 0.328 0.828 0.900 0.900 CB 1.084 11 residues pruned to eliminate duplicates Z: 6 2.871 1.585 0.092 0.321 0.800 0.400 CB 1.129 Z: 10 10.312 2.183 0.947 0.521 0.778 0.778 CB 1.018 10 residues pruned to eliminate duplicates Z: 10 7.572 1.575 0.416 0.423 0.889 0.444 N 1.380 Z: 10 6.792 1.733 0.390 0.808 1.000 0.778 CB 0.719 8 residues pruned to eliminate duplicates Z: 9 3.426 1.679 0.422 0.328 0.750 0.375 CB 0.817 Z: 8 5.225 1.553 0.207 0.530 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 11 7.154 1.590 0.547 0.300 0.800 0.300 O 1.436 Z: 10 4.464 1.755 0.514 0.728 0.778 0.444 CB 0.587 10 residues pruned to eliminate duplicates Z: 16 12.170 1.770 0.371 0.840 1.000 0.800 CB 0.967 20 residues pruned to eliminate duplicates Z: 10 2.662 1.499 0.184 0.319 0.889 0.444 CB 0.687 Z: 10 4.481 1.493 0.409 0.436 0.889 0.556 N 0.853 7 1.773 1.453 0.888 0.332 0.833 0.333 CB 0.381 ? Z: 8 5.785 1.314 0.464 0.782 1.000 0.571 CB 0.887 Z: 6 2.129 1.270 0.256 0.317 0.800 0.400 N 0.913 Z: 6 2.630 1.276 0.640 0.403 0.800 0.800 CB 0.778 Z: 8 6.950 1.777 0.425 0.525 0.714 0.714 N 1.417 8 residues pruned to eliminate duplicates Z: 15 3.597 1.753 0.273 0.142 0.643 0.429 CB 1.044 Z: 9 7.564 1.496 0.730 0.798 1.000 0.750 CB 0.796 Z: 6 4.468 1.710 0.303 0.456 0.800 0.600 CB 1.172 Z: 6 2.981 1.727 0.113 0.672 0.800 0.800 CB 0.740 Z: 9 17.714 1.878 0.776 0.715 1.000 0.500 O 1.546 Z: 8 4.266 1.628 0.203 0.481 1.000 0.429 CB 0.840 7 residues pruned to eliminate duplicates Z: 12 11.034 1.727 0.476 0.746 0.909 0.455 CB 1.152 7 residues pruned to eliminate duplicates Z: 14 9.194 1.695 0.571 0.844 0.923 0.692 CB 0.772 14 residues pruned to eliminate duplicates Z: 6 3.306 1.722 0.152 0.573 0.800 0.800 CB 0.868 Z: 15 16.138 1.945 0.309 0.824 0.929 0.786 CB 1.378 15 residues pruned to eliminate duplicates Z: 13 13.707 1.878 0.337 0.774 0.917 0.583 CB 1.349 13 residues pruned to eliminate duplicates Z: 9 4.371 1.715 0.265 0.321 0.750 0.500 CB 1.157 Z: 7 4.107 1.559 0.102 0.705 1.000 0.667 CB 0.810 Z: 11 3.626 1.718 0.149 0.377 0.900 0.500 CB 0.736 Z: 14 6.311 1.591 0.303 0.446 0.846 0.308 N 1.055 Z: 13 9.185 1.723 0.307 0.732 0.750 0.167 N 1.274 13 residues pruned to eliminate duplicates Z: 9 17.234 1.931 0.604 0.833 1.000 0.875 N 1.476 10 residues pruned to eliminate duplicates Z: 8 3.085 1.663 0.038 0.329 0.714 0.286 N 1.141 6 1.639 1.760 -0.123 0.444 0.800 0.800 CB 0.629 ? Z: 14 9.810 1.618 0.405 0.686 1.000 0.462 CB 1.009 14 residues pruned to eliminate duplicates 6 1.309 1.091 0.519 0.297 0.600 0.400 O 0.738 ? Z: 6 2.997 1.626 0.006 0.293 0.800 0.600 O 1.291 Z: 6 7.758 1.740 0.074 0.845 1.000 1.000 CB 1.380 Z: 11 9.639 1.801 0.535 0.422 0.900 0.500 CB 1.329 Z: 7 2.223 1.429 0.004 0.387 0.833 0.500 CB 0.856 7 1.806 1.899 0.532 0.641 0.500 0.500 CB 0.444 ? Z: 8 3.171 1.460 1.007 0.220 0.714 0.429 CB 0.796 Z: 6 3.900 1.474 0.089 0.587 1.000 0.800 CB 0.999 Z: 12 4.163 1.682 0.103 0.578 0.818 0.636 CB 0.767 Z: 12 14.209 1.939 0.626 0.698 0.818 0.545 CB 1.386 12 residues pruned to eliminate duplicates Z: 7 6.016 1.902 0.169 0.632 0.833 0.833 CB 1.170 Z: 9 10.150 1.426 0.606 0.791 1.000 0.625 CB 1.214 7 1.880 1.955 -0.069 0.472 0.667 0.500 CB 0.652 ? Z: 10 4.717 1.813 0.128 0.421 0.667 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 9 13.632 1.925 0.812 0.620 0.875 0.625 CB 1.410 11 residues pruned to eliminate duplicates Z: 10 4.010 1.630 0.288 0.755 0.889 0.222 CB 0.571 Z: 8 5.318 1.633 0.348 0.624 0.857 0.286 O 0.948 Z: 8 3.374 1.522 0.456 0.359 0.571 0.286 CB 1.172 Z: 26 12.697 1.969 0.207 0.436 0.800 0.560 CB 1.426 26 residues pruned to eliminate duplicates Z: 7 3.458 1.621 0.102 0.361 0.667 0.667 N 1.377 10 residues pruned to eliminate duplicates Z: 7 4.378 1.615 0.443 0.338 0.667 0.333 CB 1.373 Z: 8 3.086 1.203 0.209 0.843 1.000 0.714 CB 0.597 Z: 11 5.585 1.688 0.107 0.499 0.900 0.200 CB 1.051 Z: 6 6.516 1.829 -0.029 0.839 1.000 0.800 CB 1.226 6 residues pruned to eliminate duplicates Z: 9 2.106 1.326 0.037 0.276 0.750 0.500 N 0.931 Z: 6 11.893 1.860 0.310 0.846 1.000 1.000 CB 1.622 5 residues pruned to eliminate duplicates Z: 11 3.697 1.515 0.358 0.390 0.700 0.400 CB 0.912 Z: 15 9.149 1.793 0.444 0.455 0.929 0.500 CB 1.064 11 residues pruned to eliminate duplicates Z: 8 3.554 1.645 -0.076 0.396 0.857 0.714 CB 1.151 Z: 13 12.952 1.981 0.458 0.768 0.917 0.667 CB 1.113 13 residues pruned to eliminate duplicates Z: 7 7.564 2.031 0.184 0.487 0.833 0.667 CB 1.561 7 residues pruned to eliminate duplicates Z: 8 4.282 1.761 0.140 0.654 0.857 0.429 CB 0.815 Z: 7 4.603 1.517 0.045 0.649 1.000 0.833 CB 1.031 Z: 9 4.502 1.802 0.245 0.420 0.750 0.500 CB 1.028 Z: 7 2.214 1.411 -0.016 0.473 0.833 0.833 CB 0.803 Z: 7 6.120 1.712 0.483 0.711 0.833 0.500 O 0.975 6 residues pruned to eliminate duplicates Z: 11 7.039 1.769 0.644 0.291 0.700 0.300 O 1.383 9 residues pruned to eliminate duplicates Z: 6 3.834 1.802 0.568 0.339 0.600 0.400 CB 1.205 Z: 7 7.865 1.665 0.337 0.856 1.000 0.833 CB 1.064 Z: 7 3.140 1.792 0.041 0.397 0.667 0.333 CB 1.148 Z: 13 13.877 1.888 0.548 0.494 0.917 0.333 CB 1.504 13 residues pruned to eliminate duplicates Z: 6 6.020 1.898 0.019 0.558 1.000 0.800 CB 1.317 6 residues pruned to eliminate duplicates 7 1.592 1.717 0.653 0.633 0.500 0.333 CB 0.404 ? Z: 7 4.334 1.642 0.196 0.540 0.833 0.667 N 1.040 Z: 6 6.472 1.576 0.684 0.474 1.000 0.800 N 1.120 5 residues pruned to eliminate duplicates Z: 10 6.483 1.796 0.081 0.414 0.889 0.556 N 1.369 10 residues pruned to eliminate duplicates Z: 6 3.571 1.374 0.160 0.498 1.000 0.800 N 1.004 Z: 18 8.653 1.592 0.584 0.357 0.824 0.647 CB 1.179 24 residues pruned to eliminate duplicates 6 1.262 1.805 -0.064 0.633 1.000 0.600 CB 0.295 ? Z: 6 3.271 1.487 0.234 0.429 0.800 0.600 CB 1.072 Z: 9 12.254 1.708 0.635 0.775 1.000 0.875 CB 1.216 10 residues pruned to eliminate duplicates Z: 10 7.603 1.569 0.688 0.377 0.889 0.333 CB 1.228 10 residues pruned to eliminate duplicates Z: 10 6.882 1.919 0.547 0.600 0.889 0.778 CB 0.791 10 1.747 1.398 0.265 0.341 0.444 0.222 CB 0.881 ? Z: 6 2.948 1.763 0.011 0.482 0.800 0.800 N 0.941 Z: 11 6.422 1.815 0.051 0.446 0.800 0.400 CB 1.407 7 1.555 1.489 0.154 0.083 0.667 0.167 CB 0.950 ? Z: 11 3.424 1.312 0.606 0.347 0.700 0.400 CB 0.866 Z: 9 3.505 1.493 0.277 0.568 0.750 0.375 CB 0.811 Z: 11 9.051 1.625 0.457 0.606 0.900 0.700 O 1.214 11 residues pruned to eliminate duplicates Z: 6 4.198 1.395 1.053 0.719 1.000 0.800 CB 0.538 Z: 11 12.451 1.956 0.725 0.786 0.800 0.700 CB 1.134 11 residues pruned to eliminate duplicates Z: 9 2.572 1.614 -0.032 0.649 0.875 0.750 CB 0.579 Z: 6 4.122 1.606 0.090 0.724 0.800 0.600 CB 1.076 6 1.707 1.427 0.354 0.344 0.800 0.600 CB 0.585 ? Z: 6 5.042 1.799 0.167 0.654 0.800 0.400 CB 1.164 Z: 7 4.461 1.468 0.574 0.641 0.833 0.500 CB 0.829 Z: 6 4.693 1.223 0.769 0.789 1.000 0.600 CB 0.753 Z: 7 7.075 1.638 1.143 0.439 0.833 0.667 CB 1.052 Z: 7 3.211 1.561 0.404 0.358 0.667 0.500 CB 1.046 Z: 7 5.282 1.867 0.235 0.397 0.833 0.333 CB 1.251 Z: 13 9.624 1.828 0.840 0.333 0.833 0.500 CB 1.190 9 residues pruned to eliminate duplicates Z: 7 2.781 1.276 0.535 0.273 0.833 0.333 CB 0.900 Z: 8 4.130 1.401 0.169 0.470 1.000 0.714 N 0.982 Z: 6 3.075 1.111 0.495 0.621 1.000 0.600 N 0.739 Z: 17 8.095 1.694 0.327 0.349 0.938 0.500 CB 1.131 Z: 9 3.971 1.514 0.405 0.410 0.750 0.500 CB 0.967 Z: 14 4.800 1.593 0.157 0.303 0.846 0.462 CB 1.063 23 residues pruned to eliminate duplicates Z: 8 2.133 1.511 0.103 0.302 0.714 0.429 CB 0.845 7 residues pruned to eliminate duplicates 6 1.668 1.151 0.617 0.483 0.600 0.600 CA 0.680 ? Z: 9 2.984 1.727 -0.157 0.411 0.750 0.500 CB 1.060 12 residues pruned to eliminate duplicates Z: 11 2.935 1.763 0.289 0.111 0.700 0.200 CB 0.956 Z: 10 2.508 1.559 0.425 0.209 0.667 0.333 CB 0.796 Z: 12 6.047 1.611 0.235 0.359 0.909 0.455 N 1.173 Z: 13 10.867 1.863 0.408 0.673 0.833 0.750 CB 1.224 13 residues pruned to eliminate duplicates Z: 9 2.391 1.586 0.201 0.366 0.750 0.375 CB 0.683 9 residues pruned to eliminate duplicates Z: 8 2.812 1.298 0.467 0.328 0.714 0.571 CB 0.944 Z: 13 10.625 1.769 0.472 0.706 0.917 0.750 CB 1.066 13 residues pruned to eliminate duplicates Z: 8 16.776 2.073 0.590 0.727 1.000 0.429 N 1.567 12 residues pruned to eliminate duplicates 9 1.689 1.255 0.146 0.187 0.750 0.500 CB 0.806 ? 6 1.167 1.065 0.475 0.611 0.600 0.600 O 0.498 ? Z: 6 6.830 1.770 0.227 0.790 0.800 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 15 12.782 1.881 0.374 0.643 0.929 0.714 CB 1.245 15 residues pruned to eliminate duplicates 6 1.297 1.424 -0.125 0.283 0.600 0.600 CB 0.990 ? Z: 9 4.189 1.497 0.813 0.320 0.750 0.500 CB 0.887 Z: 6 6.510 1.371 0.575 0.817 1.000 0.600 N 1.025 Z: 7 3.725 1.720 0.206 0.162 0.833 0.167 CB 1.329 6 residues pruned to eliminate duplicates Z: 6 2.952 1.266 0.984 0.649 0.800 0.600 N 0.572 6 1.243 1.253 -0.053 0.362 0.600 0.400 CB 0.906 ? Z: 11 5.313 1.497 0.259 0.411 0.800 0.600 CB 1.223 12 residues pruned to eliminate duplicates Z: 13 2.869 1.460 0.625 0.388 0.583 0.500 CB 0.674 Z: 11 5.850 1.282 0.803 0.671 1.000 0.600 CB 0.683 Z: 8 7.616 1.481 0.698 0.625 1.000 0.286 CA 1.017 6 residues pruned to eliminate duplicates Z: 11 8.099 1.764 0.339 0.638 1.000 0.600 CB 0.953 11 residues pruned to eliminate duplicates Z: 7 3.465 1.540 0.554 0.083 0.833 0.500 O 1.217 Z: 13 3.111 1.448 0.503 0.223 0.667 0.333 CB 0.856 13 residues pruned to eliminate duplicates Z: 6 2.596 1.023 0.543 0.577 1.000 0.400 N 0.683 Z: 8 3.675 1.351 0.598 0.363 1.000 0.286 N 0.746 Z: 9 3.470 1.616 0.184 0.506 0.750 0.500 CB 0.849 Z: 6 5.304 1.563 0.297 0.626 1.000 0.600 CB 1.039 Z: 12 8.660 1.967 0.226 0.763 0.818 0.636 CB 1.048 12 residues pruned to eliminate duplicates Z: 8 9.250 1.858 0.602 0.458 0.857 0.286 N 1.430 7 residues pruned to eliminate duplicates Z: 8 5.913 1.717 0.438 0.544 0.857 0.429 CB 1.011 6 1.674 1.398 0.253 0.519 0.800 0.400 CB 0.524 ? Z: 9 5.825 1.585 0.813 0.553 0.750 0.625 CB 0.907 9 residues pruned to eliminate duplicates Z: 7 2.714 1.702 0.308 0.453 0.667 0.500 CB 0.784 Z: 10 5.560 1.772 0.470 0.276 0.667 0.444 CB 1.375 10 residues pruned to eliminate duplicates Z: 11 6.013 1.680 0.234 0.457 0.800 0.500 CB 1.198 11 residues pruned to eliminate duplicates Z: 16 7.211 1.919 0.388 0.248 0.733 0.400 N 1.274 22 residues pruned to eliminate duplicates Z: 12 4.628 1.730 0.328 0.462 0.636 0.545 CB 0.992 12 residues pruned to eliminate duplicates Z: 6 6.572 1.319 0.675 0.818 1.000 1.000 O 1.010 Z: 8 4.799 1.800 0.105 0.350 0.857 0.571 CB 1.251 Z: 8 2.899 1.348 0.241 0.536 0.857 0.286 N 0.738 Z: 7 6.534 1.740 0.928 0.492 1.000 0.667 CB 0.801 25 residues pruned to eliminate duplicates Z: 16 5.260 1.702 0.436 0.308 0.800 0.733 CB 0.860 7 residues pruned to eliminate duplicates Z: 9 3.509 1.527 0.112 0.509 0.875 0.500 CB 0.828 Z: 12 4.791 1.570 0.587 0.255 0.727 0.545 CB 1.056 Z: 11 7.399 1.778 0.324 0.727 0.700 0.500 N 1.158 11 residues pruned to eliminate duplicates Z: 6 4.572 1.824 0.573 0.657 0.800 0.600 CB 0.770 Z: 10 5.031 1.669 0.298 0.662 0.889 0.667 CB 0.749 10 residues pruned to eliminate duplicates Z: 6 3.264 1.620 0.398 0.315 0.800 0.400 CB 0.989 Z: 7 5.906 1.630 0.439 0.479 1.000 0.667 CB 1.050 13 residues pruned to eliminate duplicates Z: 6 3.592 1.619 0.101 0.678 0.800 0.800 CB 0.957 Z: 8 4.753 1.169 0.605 0.639 0.857 0.714 CB 0.981 Z: 9 6.140 1.647 0.506 0.374 0.875 0.375 N 1.144 8 residues pruned to eliminate duplicates Z: 6 5.617 1.669 0.886 0.427 0.600 0.200 O 1.434 Z: 7 2.511 1.583 0.060 0.249 0.667 0.333 O 1.223 Z: 6 2.170 1.326 0.625 0.315 0.600 0.400 CA 0.921 Z: 6 5.473 1.475 0.784 0.699 0.800 0.600 O 0.970 Z: 7 5.033 1.716 0.182 0.726 0.833 0.167 CB 0.991 5 residues pruned to eliminate duplicates Z: 8 3.001 1.156 0.491 0.508 1.000 0.571 N 0.653 Z: 10 5.743 1.753 -0.036 0.611 0.778 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 7 2.021 1.403 0.529 0.419 0.667 0.500 CB 0.627 Z: 6 7.796 1.786 0.417 0.499 1.000 0.600 N 1.379 6 residues pruned to eliminate duplicates Z: 9 6.773 1.763 0.118 0.508 0.875 0.625 CB 1.379 10 residues pruned to eliminate duplicates 8 1.801 1.424 0.560 0.154 1.000 0.286 CB 0.468 ? Z: 11 5.279 1.657 0.604 0.350 0.600 0.300 CB 1.231 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.588 2.072 0.082 0.155 1.000 0.400 CB 1.704 8 residues pruned to eliminate duplicates Z: 7 3.258 1.653 0.026 0.296 0.833 0.333 N 1.183 7 residues pruned to eliminate duplicates Z: 7 5.507 2.006 0.227 0.422 0.667 0.333 CB 1.485 7 residues pruned to eliminate duplicates Z: 8 7.811 1.827 0.285 0.543 1.000 0.571 CB 1.206 9 residues pruned to eliminate duplicates Z: 7 4.552 1.577 0.119 0.492 1.000 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 7 9.515 1.962 0.235 0.698 1.000 0.833 CB 1.338 10 residues pruned to eliminate duplicates Z: 6 2.814 1.520 0.391 0.323 0.800 0.400 N 0.904 6 residues pruned to eliminate duplicates Z: 8 13.886 1.935 0.849 0.665 0.857 0.571 CB 1.469 8 residues pruned to eliminate duplicates Z: 9 10.812 1.818 0.879 0.544 0.875 0.375 CB 1.226 10 residues pruned to eliminate duplicates Z: 6 2.120 1.413 0.128 0.271 0.800 0.400 O 0.964 Z: 6 2.512 1.209 0.478 0.315 0.800 0.600 CB 0.964 Z: 6 2.634 1.241 0.765 0.240 0.800 0.600 N 0.909 Z: 6 3.261 1.539 0.268 0.408 0.800 0.400 O 1.029 6 residues pruned to eliminate duplicates Z: 7 12.058 2.078 0.431 0.700 1.000 0.833 CB 1.378 6 residues pruned to eliminate duplicates Z: 6 4.555 1.379 0.837 0.418 0.800 0.200 O 1.095 Z: 6 2.504 1.478 0.689 0.284 0.600 0.400 CB 0.954 Z: 11 11.000 1.818 0.418 0.516 1.000 0.400 CB 1.329 18 residues pruned to eliminate duplicates Z: 6 4.916 1.406 0.500 0.461 1.000 1.000 N 1.084 7 residues pruned to eliminate duplicates Z: 6 2.599 1.863 0.039 0.329 0.600 0.200 CB 1.208 Z: 6 2.507 1.981 0.039 0.202 0.600 0.200 CB 1.294 Z: 10 12.547 2.069 0.238 0.586 0.889 0.778 CB 1.692 10 residues pruned to eliminate duplicates Z: 13 11.458 2.178 0.328 0.405 0.750 0.667 CB 1.686 19 residues pruned to eliminate duplicates Z: 27 13.867 2.020 0.257 0.385 0.846 0.538 CB 1.430 27 residues pruned to eliminate duplicates Z: 23 10.775 1.976 0.226 0.290 0.818 0.409 CB 1.467 23 residues pruned to eliminate duplicates Z: 24 10.469 1.921 0.259 0.398 0.826 0.652 CB 1.217 24 residues pruned to eliminate duplicates Z: 6 5.546 2.008 0.131 0.470 0.800 0.400 CB 1.407 6 residues pruned to eliminate duplicates Z: 32 16.211 1.963 0.261 0.469 0.903 0.452 CB 1.345 32 residues pruned to eliminate duplicates Z: 29 15.532 2.013 0.276 0.513 0.893 0.571 CB 1.264 29 residues pruned to eliminate duplicates Z: 25 13.562 1.948 0.345 0.454 0.833 0.542 CB 1.329 25 residues pruned to eliminate duplicates Z: 31 14.965 1.955 0.237 0.455 0.867 0.367 CB 1.366 31 residues pruned to eliminate duplicates Z: 24 15.444 1.972 0.319 0.480 0.913 0.478 CB 1.384 24 residues pruned to eliminate duplicates Z: 27 18.478 2.058 0.343 0.495 0.923 0.577 CB 1.427 27 residues pruned to eliminate duplicates Z: 11 6.477 1.918 0.213 0.270 0.800 0.400 N 1.430 11 residues pruned to eliminate duplicates Z: 29 15.343 1.975 0.253 0.404 0.929 0.571 CB 1.396 29 residues pruned to eliminate duplicates Z: 16 9.182 1.921 0.133 0.370 0.933 0.400 CB 1.341 16 residues pruned to eliminate duplicates Z: 20 11.093 1.943 0.232 0.393 0.842 0.474 CB 1.414 20 residues pruned to eliminate duplicates Z: 28 15.261 2.035 0.291 0.450 0.815 0.593 CB 1.443 28 residues pruned to eliminate duplicates Z: 28 16.757 2.053 0.208 0.437 0.926 0.444 CB 1.499 28 residues pruned to eliminate duplicates Z: 9 7.502 1.951 -0.049 0.517 1.000 0.375 CB 1.406 Z: 6 3.518 1.596 -0.087 0.664 1.000 0.600 N 0.927 Z: 6 3.980 1.497 0.429 0.579 1.000 0.400 CB 0.771 7 residues pruned to eliminate duplicates Z: 7 5.045 1.546 0.148 0.534 1.000 0.500 CB 1.122 5 residues pruned to eliminate duplicates Z: 6 5.117 1.737 0.392 0.410 1.000 0.600 N 1.040 7 residues pruned to eliminate duplicates Z: 13 5.419 1.850 0.499 0.272 0.750 0.417 CB 0.975 8 residues pruned to eliminate duplicates Z: 10 9.595 1.708 0.357 0.823 0.889 0.778 CB 1.174 15 residues pruned to eliminate duplicates Z: 11 9.365 1.718 0.515 0.717 0.900 0.600 CB 1.038 10 residues pruned to eliminate duplicates Z: 8 8.501 1.720 0.555 0.794 0.857 0.857 CB 1.083 8 residues pruned to eliminate duplicates Z: 17 7.450 1.719 0.331 0.501 0.688 0.562 CB 1.183 10 residues pruned to eliminate duplicates Z: 8 6.559 1.796 0.157 0.665 0.714 0.429 CB 1.433 8 residues pruned to eliminate duplicates Z: 12 6.543 1.771 0.330 0.392 0.727 0.273 N 1.290 12 residues pruned to eliminate duplicates Z: 12 6.726 1.717 0.339 0.486 0.818 0.545 CB 1.093 12 residues pruned to eliminate duplicates Z: 11 6.541 1.754 0.537 0.494 0.700 0.300 CB 1.103 11 residues pruned to eliminate duplicates Z: 13 6.322 1.816 0.219 0.464 0.750 0.333 CB 1.141 13 residues pruned to eliminate duplicates Z: 12 5.498 1.612 0.707 0.227 0.727 0.273 CB 1.140 Z: 14 6.141 1.631 0.440 0.499 0.769 0.538 CB 0.944 27 residues pruned to eliminate duplicates Z: 7 2.444 1.267 1.056 0.192 0.667 0.000 N 0.831 7 residues pruned to eliminate duplicates Z: 11 3.706 1.558 0.355 0.240 0.600 0.200 CB 1.251 Z: 6 3.824 1.604 0.533 0.282 0.800 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 8 6.525 1.801 0.297 0.766 1.000 1.000 N 0.834 7 residues pruned to eliminate duplicates Z: 6 4.147 1.637 0.607 0.315 0.800 0.400 N 1.081 6 residues pruned to eliminate duplicates Z: 7 2.215 1.461 0.369 0.295 0.667 0.500 N 0.853 7 residues pruned to eliminate duplicates Z: 11 9.693 1.783 0.584 0.678 1.000 0.800 N 0.921 8 residues pruned to eliminate duplicates Z: 6 2.909 1.412 0.422 0.204 0.800 0.000 CB 1.150 Z: 7 8.223 1.632 0.746 0.406 0.833 0.333 O 1.560 6 residues pruned to eliminate duplicates Z: 8 14.342 1.983 0.275 0.791 1.000 0.571 O 1.661 Z: 10 13.265 1.779 0.610 0.757 1.000 0.556 CB 1.227 15 residues pruned to eliminate duplicates Z: 8 9.563 1.936 0.496 0.784 0.714 0.571 CB 1.361 8 residues pruned to eliminate duplicates Z: 9 6.735 1.931 0.280 0.536 0.750 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 10 8.260 1.892 0.409 0.635 0.889 0.667 CB 1.024 10 residues pruned to eliminate duplicates Z: 13 10.292 1.842 0.359 0.457 0.917 0.333 CB 1.352 13 residues pruned to eliminate duplicates Z: 11 11.250 1.884 0.517 0.463 1.000 0.400 CB 1.293 11 residues pruned to eliminate duplicates Z: 9 7.102 1.884 0.626 0.448 0.750 0.375 CB 1.153 7 residues pruned to eliminate duplicates Z: 12 16.292 1.860 0.349 0.848 1.000 0.545 CB 1.452 13 residues pruned to eliminate duplicates Z: 12 16.643 1.895 0.365 0.762 1.000 0.545 CB 1.537 12 residues pruned to eliminate duplicates Z: 13 12.922 1.980 0.300 0.591 0.917 0.417 CB 1.449 13 residues pruned to eliminate duplicates Z: 12 14.480 2.016 0.530 0.640 0.818 0.455 CB 1.517 12 residues pruned to eliminate duplicates Z: 13 12.080 1.919 0.363 0.563 0.917 0.417 CB 1.369 13 residues pruned to eliminate duplicates Z: 11 10.979 2.071 0.250 0.673 0.800 0.700 CB 1.429 11 residues pruned to eliminate duplicates Z: 18 11.774 1.736 0.292 0.623 0.882 0.353 CB 1.284 16 residues pruned to eliminate duplicates Z: 14 11.086 1.773 0.255 0.697 0.846 0.462 CB 1.365 14 residues pruned to eliminate duplicates Z: 15 7.238 1.896 0.440 0.254 0.714 0.286 CB 1.314 Z: 6 3.814 1.718 -0.031 0.392 1.000 0.800 CB 1.149 6 residues pruned to eliminate duplicates Z: 9 6.556 2.077 0.398 0.237 0.750 0.750 CB 1.444 9 residues pruned to eliminate duplicates Z: 9 4.513 1.875 0.445 0.259 0.750 0.500 CB 1.035 9 residues pruned to eliminate duplicates Z: 16 15.176 2.239 0.591 0.446 0.800 0.600 CB 1.453 25 residues pruned to eliminate duplicates Z: 10 17.134 2.029 0.781 0.829 0.889 0.889 CB 1.338 14 residues pruned to eliminate duplicates Z: 11 14.004 2.071 0.329 0.748 0.900 0.500 CB 1.432 11 residues pruned to eliminate duplicates Z: 19 10.289 2.009 0.332 0.317 0.833 0.333 CB 1.331 19 residues pruned to eliminate duplicates Z: 13 14.460 2.061 0.767 0.406 0.917 0.417 CB 1.379 13 residues pruned to eliminate duplicates Z: 19 13.381 2.145 0.637 0.361 0.778 0.389 CB 1.341 19 residues pruned to eliminate duplicates Z: 16 10.671 2.087 0.575 0.374 0.867 0.533 CB 1.107 16 residues pruned to eliminate duplicates Z: 15 10.966 2.071 0.439 0.492 0.714 0.429 N 1.388 15 residues pruned to eliminate duplicates Z: 24 13.935 2.010 0.567 0.446 0.783 0.522 CB 1.247 16 residues pruned to eliminate duplicates Z: 16 12.057 1.798 0.155 0.846 0.933 0.733 CB 1.193 16 residues pruned to eliminate duplicates Z: 16 13.035 1.972 0.280 0.650 0.800 0.600 CB 1.450 16 residues pruned to eliminate duplicates Z: 18 10.520 1.956 0.199 0.574 0.765 0.529 CB 1.325 18 residues pruned to eliminate duplicates Z: 21 12.579 1.801 0.485 0.498 0.800 0.450 CB 1.317 21 residues pruned to eliminate duplicates Z: 16 16.873 2.002 0.374 0.716 0.933 0.667 CB 1.395 17 residues pruned to eliminate duplicates Z: 18 19.136 1.788 0.514 0.831 0.941 0.706 CB 1.368 18 residues pruned to eliminate duplicates Z: 15 15.437 2.069 0.204 0.731 0.857 0.786 CB 1.570 15 residues pruned to eliminate duplicates Z: 17 15.835 1.948 0.385 0.672 0.875 0.500 CB 1.431 17 residues pruned to eliminate duplicates Z: 16 14.112 1.998 0.236 0.665 0.867 0.667 CB 1.461 16 residues pruned to eliminate duplicates Z: 16 13.671 2.001 0.307 0.640 0.800 0.533 CB 1.480 16 residues pruned to eliminate duplicates Z: 16 13.517 2.012 0.145 0.643 0.867 0.667 CB 1.529 16 residues pruned to eliminate duplicates Z: 17 12.986 1.872 0.274 0.704 0.875 0.750 CB 1.292 17 residues pruned to eliminate duplicates Z: 19 12.463 1.887 0.174 0.637 0.889 0.556 CB 1.312 19 residues pruned to eliminate duplicates Z: 16 13.524 1.926 0.316 0.703 0.867 0.667 N 1.322 16 residues pruned to eliminate duplicates Z: 17 14.437 1.890 0.412 0.698 0.875 0.625 N 1.290 17 residues pruned to eliminate duplicates 8 1.464 1.556 0.179 0.222 0.571 0.143 CB 0.731 ? Z: 25 10.973 1.740 0.381 0.502 0.792 0.417 N 1.175 18 residues pruned to eliminate duplicates Z: 7 5.939 1.813 0.283 0.549 0.667 0.500 CB 1.489 7 residues pruned to eliminate duplicates Z: 16 12.529 1.801 0.584 0.502 0.800 0.533 CB 1.415 12 residues pruned to eliminate duplicates Z: 6 10.749 1.704 0.604 0.813 1.000 0.800 O 1.340 6 residues pruned to eliminate duplicates Z: 14 12.428 1.853 0.472 0.562 0.923 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 14 11.985 1.920 0.534 0.507 0.846 0.538 CB 1.325 14 residues pruned to eliminate duplicates Z: 19 9.928 1.765 0.563 0.376 0.722 0.333 CB 1.341 19 residues pruned to eliminate duplicates Z: 14 13.682 1.835 0.512 0.510 0.923 0.538 CB 1.466 17 residues pruned to eliminate duplicates Z: 6 4.050 1.328 0.477 0.474 1.000 0.400 O 0.948 Z: 6 7.078 1.911 -0.077 0.680 1.000 0.600 CB 1.521 4 residues pruned to eliminate duplicates Z: 6 6.856 1.734 0.105 0.804 1.000 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 21 8.221 1.623 0.310 0.370 0.800 0.350 CB 1.242 16 residues pruned to eliminate duplicates Z: 6 4.435 1.423 0.167 0.622 1.000 0.200 CB 1.064 6 residues pruned to eliminate duplicates Z: 9 7.449 1.795 0.125 0.534 0.875 0.500 N 1.441 10 residues pruned to eliminate duplicates Z: 6 4.001 1.626 0.039 0.561 0.800 0.600 CB 1.249 6 residues pruned to eliminate duplicates Z: 7 6.890 1.698 0.257 0.508 1.000 0.167 N 1.308 7 residues pruned to eliminate duplicates Z: 12 5.764 1.659 0.312 0.382 0.727 0.273 CB 1.245 Z: 8 13.086 1.919 0.695 0.727 1.000 0.571 CB 1.239 22 residues pruned to eliminate duplicates Z: 12 11.318 1.726 0.484 0.776 1.000 0.727 CB 1.043 11 residues pruned to eliminate duplicates Z: 11 12.839 1.782 0.487 0.768 1.000 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 13 10.849 1.672 0.411 0.766 1.000 0.750 CB 1.049 13 residues pruned to eliminate duplicates Z: 9 8.135 1.830 0.418 0.742 0.750 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 6 6.420 1.798 0.353 0.767 0.800 0.400 CB 1.165 6 residues pruned to eliminate duplicates Z: 18 10.945 1.784 0.403 0.609 0.882 0.471 CB 1.084 19 residues pruned to eliminate duplicates Z: 8 7.046 1.666 0.810 0.589 0.857 0.571 CB 0.946 9 residues pruned to eliminate duplicates Z: 16 12.270 1.797 0.816 0.597 0.800 0.333 CB 1.106 16 residues pruned to eliminate duplicates Z: 8 4.932 1.831 0.241 0.469 0.857 0.571 CB 0.988 8 residues pruned to eliminate duplicates Z: 14 10.283 1.825 0.482 0.487 0.846 0.462 CB 1.262 14 residues pruned to eliminate duplicates Z: 16 7.376 1.664 0.237 0.360 0.933 0.267 CB 1.152 16 residues pruned to eliminate duplicates Z: 8 5.517 1.635 0.490 0.561 0.857 0.429 CB 0.942 8 residues pruned to eliminate duplicates Z: 8 9.622 1.899 0.339 0.776 0.857 0.286 N 1.309 8 residues pruned to eliminate duplicates Z: 7 12.996 1.913 0.466 0.758 1.000 0.667 N 1.503 7 residues pruned to eliminate duplicates Z: 13 8.524 1.703 0.581 0.437 0.833 0.417 CB 1.171 13 residues pruned to eliminate duplicates Z: 10 7.691 1.765 0.447 0.653 0.889 0.333 CB 0.979 10 residues pruned to eliminate duplicates Z: 8 9.437 1.869 0.590 0.591 0.857 0.286 N 1.284 8 residues pruned to eliminate duplicates Z: 10 7.791 1.742 0.398 0.597 1.000 0.333 CB 0.973 10 residues pruned to eliminate duplicates Z: 8 7.826 1.688 0.313 0.587 0.857 0.429 N 1.432 Z: 8 5.555 1.804 0.226 0.645 0.857 0.286 CB 0.967 8 residues pruned to eliminate duplicates Z: 7 7.082 1.927 0.023 0.722 0.833 0.333 N 1.440 7 residues pruned to eliminate duplicates Z: 13 9.234 1.780 0.169 0.572 0.917 0.583 N 1.303 16 residues pruned to eliminate duplicates Z: 16 10.739 1.642 0.473 0.767 0.800 0.333 N 1.131 22 residues pruned to eliminate duplicates Z: 13 10.890 1.704 0.427 0.787 0.917 0.750 CB 1.096 13 residues pruned to eliminate duplicates Z: 14 13.724 1.758 0.529 0.740 0.923 0.538 N 1.237 14 residues pruned to eliminate duplicates Z: 16 9.749 1.628 0.366 0.774 0.733 0.333 CB 1.212 16 residues pruned to eliminate duplicates Z: 7 5.399 1.656 0.350 0.566 0.833 0.667 CB 1.109 7 residues pruned to eliminate duplicates Z: 9 5.039 1.613 0.216 0.429 0.875 0.500 CB 1.119 9 residues pruned to eliminate duplicates Z: 8 4.279 1.602 0.111 0.451 1.000 0.429 CB 0.956 8 residues pruned to eliminate duplicates Z: 7 4.754 1.636 0.337 0.449 0.833 0.333 CB 1.123 Z: 6 2.403 1.561 0.631 0.758 0.600 0.200 CB 0.559 5 residues pruned to eliminate duplicates Z: 8 4.933 1.477 0.747 0.664 0.714 0.571 CB 0.869 6 residues pruned to eliminate duplicates Z: 8 11.420 1.662 0.900 0.755 1.000 0.571 CB 1.089 Z: 9 8.228 1.626 0.697 0.701 0.875 0.625 CB 1.003 9 residues pruned to eliminate duplicates Z: 8 7.517 1.460 0.764 0.628 1.000 0.571 N 0.978 8 residues pruned to eliminate duplicates Z: 9 12.136 1.496 1.186 0.774 1.000 0.625 CB 1.030 9 residues pruned to eliminate duplicates Z: 8 5.731 1.452 0.724 0.723 1.000 0.714 N 0.707 8 residues pruned to eliminate duplicates Z: 9 6.362 1.645 0.121 0.411 1.000 0.375 N 1.338 Z: 9 7.810 1.523 0.348 0.697 1.000 0.500 N 1.124 16 residues pruned to eliminate duplicates Z: 8 2.682 1.387 0.191 0.432 0.714 0.286 O 0.922 8 residues pruned to eliminate duplicates Z: 10 5.862 1.535 0.230 0.411 1.000 0.667 CB 1.136 10 residues pruned to eliminate duplicates Z: 6 5.990 1.807 0.587 0.217 0.800 0.400 N 1.628 8 residues pruned to eliminate duplicates Z: 11 16.590 1.768 0.427 0.907 1.000 0.900 N 1.478 11 residues pruned to eliminate duplicates Z: 14 7.391 1.560 0.439 0.413 0.769 0.538 CB 1.301 19 residues pruned to eliminate duplicates Z: 11 21.657 1.801 0.948 0.885 1.000 0.800 N 1.410 11 residues pruned to eliminate duplicates Z: 11 19.815 1.806 0.785 0.849 1.000 0.600 N 1.440 11 residues pruned to eliminate duplicates Z: 10 21.702 1.893 1.073 0.781 0.889 0.444 CB 1.619 10 residues pruned to eliminate duplicates Z: 12 9.815 1.648 0.768 0.592 0.727 0.455 CB 1.279 12 residues pruned to eliminate duplicates Z: 10 17.732 1.782 0.699 0.774 1.000 0.444 O 1.532 10 residues pruned to eliminate duplicates Z: 9 15.996 1.888 0.723 0.782 0.875 0.750 O 1.550 9 residues pruned to eliminate duplicates Z: 7 5.432 1.507 0.386 0.664 0.833 0.333 N 1.094 Z: 8 5.144 1.415 0.697 0.520 0.714 0.286 O 1.111 6 residues pruned to eliminate duplicates Z: 10 8.217 1.385 0.621 0.700 0.889 0.222 N 1.144 8 residues pruned to eliminate duplicates Z: 14 5.127 1.693 0.092 0.390 0.692 0.000 CB 1.249 14 residues pruned to eliminate duplicates Z: 16 8.510 1.889 0.444 0.310 0.800 0.400 CB 1.243 15 residues pruned to eliminate duplicates Z: 10 6.874 2.037 0.144 0.455 0.889 0.333 CB 1.159 10 residues pruned to eliminate duplicates Z: 14 10.307 1.936 0.609 0.426 0.692 0.385 N 1.432 14 residues pruned to eliminate duplicates Z: 11 7.983 1.790 0.217 0.706 0.900 0.600 CB 1.067 9 residues pruned to eliminate duplicates Z: 8 7.577 1.881 0.079 0.717 0.857 0.429 CB 1.352 8 residues pruned to eliminate duplicates Z: 14 9.834 1.956 0.305 0.425 0.923 0.462 CB 1.251 14 residues pruned to eliminate duplicates Z: 19 11.449 1.832 0.429 0.375 0.778 0.389 CB 1.515 21 residues pruned to eliminate duplicates Z: 8 5.184 1.367 0.807 0.446 0.714 0.429 O 1.174 8 residues pruned to eliminate duplicates Z: 10 8.434 1.711 0.410 0.580 0.889 0.333 CB 1.213 11 residues pruned to eliminate duplicates Z: 8 7.013 1.696 0.351 0.641 0.857 0.429 CB 1.183 8 residues pruned to eliminate duplicates Z: 7 8.769 1.499 0.391 0.826 1.000 0.667 CB 1.295 7 residues pruned to eliminate duplicates Z: 10 10.213 1.692 0.607 0.636 1.000 0.333 CB 1.102 9 residues pruned to eliminate duplicates Z: 8 9.511 1.732 0.391 0.811 1.000 0.286 CB 1.138 9 residues pruned to eliminate duplicates Z: 8 8.651 1.604 0.616 0.718 0.857 0.286 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 5.412 1.766 0.534 0.559 0.800 0.400 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 4.508 1.541 0.338 0.445 0.800 0.400 N 1.294 Z: 10 12.277 1.739 0.665 0.745 1.000 0.667 O 1.135 5 residues pruned to eliminate duplicates Z: 12 12.808 1.694 0.282 0.851 1.000 0.818 O 1.317 11 residues pruned to eliminate duplicates Z: 10 6.632 1.716 0.077 0.822 0.778 0.778 CB 1.164 10 residues pruned to eliminate duplicates Z: 20 8.005 1.752 0.300 0.378 0.789 0.474 CB 1.163 31 residues pruned to eliminate duplicates Z: 10 11.886 1.806 0.100 0.873 1.000 0.778 CB 1.452 10 residues pruned to eliminate duplicates Z: 7 6.525 1.884 0.076 0.656 0.833 0.667 N 1.363 7 residues pruned to eliminate duplicates Z: 9 11.579 1.849 0.275 0.830 1.000 0.750 N 1.306 9 residues pruned to eliminate duplicates Z: 10 6.171 1.824 0.458 0.555 0.667 0.556 N 1.100 10 residues pruned to eliminate duplicates Z: 14 17.766 1.883 0.498 0.733 0.923 0.692 CB 1.535 15 residues pruned to eliminate duplicates Z: 11 14.988 1.948 0.370 0.718 0.900 0.700 O 1.619 11 residues pruned to eliminate duplicates Z: 8 11.179 2.012 0.192 0.714 0.857 0.571 O 1.694 8 residues pruned to eliminate duplicates Z: 7 9.800 1.912 0.183 0.665 1.000 0.500 O 1.519 7 residues pruned to eliminate duplicates Z: 9 13.765 1.972 0.303 0.725 1.000 0.625 N 1.546 9 residues pruned to eliminate duplicates Z: 9 8.153 2.028 0.591 0.428 0.625 0.250 CB 1.541 9 residues pruned to eliminate duplicates Z: 11 11.469 1.782 0.553 0.663 0.900 0.500 CB 1.252 11 residues pruned to eliminate duplicates Z: 8 12.774 1.982 0.903 0.593 0.714 0.571 O 1.640 8 residues pruned to eliminate duplicates Z: 8 12.266 2.102 0.524 0.726 0.714 0.714 CB 1.654 8 residues pruned to eliminate duplicates Z: 11 10.314 1.939 0.594 0.568 0.800 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 10 8.812 1.915 0.324 0.570 0.778 0.444 N 1.391 10 residues pruned to eliminate duplicates Z: 10 10.277 1.912 0.596 0.673 0.778 0.444 N 1.231 10 residues pruned to eliminate duplicates Z: 10 19.694 1.922 0.750 0.816 1.000 0.556 CB 1.484 10 residues pruned to eliminate duplicates Z: 11 14.922 1.808 0.519 0.875 1.000 0.900 CB 1.249 10 residues pruned to eliminate duplicates Z: 12 17.191 1.883 0.557 0.748 1.000 0.636 CB 1.416 22 residues pruned to eliminate duplicates Z: 12 10.383 1.819 0.390 0.673 0.818 0.455 CB 1.290 17 residues pruned to eliminate duplicates Z: 12 8.924 1.815 0.352 0.764 0.818 0.636 CB 1.060 11 residues pruned to eliminate duplicates Z: 10 13.868 2.009 0.304 0.839 1.000 0.778 CB 1.318 11 residues pruned to eliminate duplicates Z: 11 13.748 1.927 0.322 0.813 1.000 0.800 CB 1.300 11 residues pruned to eliminate duplicates Z: 14 11.269 1.813 0.408 0.616 0.923 0.462 CB 1.187 14 residues pruned to eliminate duplicates Z: 9 11.118 2.051 0.144 0.728 1.000 0.750 CB 1.365 9 residues pruned to eliminate duplicates Z: 23 10.344 1.820 0.288 0.394 0.864 0.364 CB 1.218 11 residues pruned to eliminate duplicates Z: 11 12.647 1.873 0.431 0.711 0.800 0.700 O 1.540 11 residues pruned to eliminate duplicates Z: 15 13.441 1.896 0.293 0.607 1.000 0.643 CB 1.324 11 residues pruned to eliminate duplicates Z: 11 12.975 1.954 0.257 0.758 1.000 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 7 12.218 1.787 0.699 0.716 1.000 0.667 O 1.351 7 residues pruned to eliminate duplicates Z: 7 11.802 1.577 0.937 0.811 1.000 0.833 O 1.203 8 residues pruned to eliminate duplicates Z: 7 3.798 1.622 0.268 0.538 0.667 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 8.337 1.898 0.346 0.729 0.800 0.400 O 1.485 6 residues pruned to eliminate duplicates Z: 10 8.375 1.697 0.572 0.428 0.889 0.333 CB 1.268 7 residues pruned to eliminate duplicates Z: 7 9.483 1.808 0.681 0.540 1.000 0.500 CB 1.225 7 residues pruned to eliminate duplicates Z: 8 7.806 1.715 0.536 0.438 1.000 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 7 2.793 1.283 0.291 0.322 0.833 0.333 N 1.006 6 residues pruned to eliminate duplicates Z: 10 12.374 1.784 0.786 0.671 0.889 0.556 CB 1.244 10 residues pruned to eliminate duplicates Z: 15 15.388 1.935 0.433 0.663 0.857 0.429 CB 1.487 15 residues pruned to eliminate duplicates Z: 12 12.429 2.013 0.608 0.627 0.818 0.364 CB 1.255 12 residues pruned to eliminate duplicates Z: 12 13.697 2.021 0.524 0.616 1.000 0.636 CB 1.202 12 residues pruned to eliminate duplicates Z: 14 10.981 1.967 0.408 0.676 0.923 0.615 CB 1.013 14 residues pruned to eliminate duplicates Z: 13 13.055 1.952 0.464 0.642 0.833 0.583 CB 1.386 13 residues pruned to eliminate duplicates Z: 17 13.517 1.959 0.409 0.533 0.938 0.562 CB 1.265 20 residues pruned to eliminate duplicates Z: 16 19.747 1.870 0.518 0.851 1.000 0.667 CB 1.330 20 residues pruned to eliminate duplicates Z: 9 16.986 2.104 0.693 0.781 1.000 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 14 12.873 2.007 0.376 0.626 1.000 0.692 CB 1.149 14 residues pruned to eliminate duplicates Z: 26 20.334 1.949 0.546 0.624 0.920 0.560 CB 1.306 29 residues pruned to eliminate duplicates 6 1.793 1.431 0.150 0.319 0.600 0.400 N 0.991 ? Z: 7 6.566 1.867 0.700 0.533 1.000 0.667 CB 0.817 7 residues pruned to eliminate duplicates Z: 24 16.364 2.048 0.473 0.556 0.826 0.696 CB 1.296 24 residues pruned to eliminate duplicates Z: 24 12.984 1.972 0.352 0.508 0.783 0.478 CB 1.287 24 residues pruned to eliminate duplicates Z: 14 10.997 2.035 0.653 0.410 0.846 0.615 CB 1.178 14 residues pruned to eliminate duplicates Z: 9 15.243 2.188 0.742 0.641 1.000 0.750 CB 1.239 9 residues pruned to eliminate duplicates Z: 9 17.718 2.216 0.710 0.695 1.000 0.875 CB 1.383 9 residues pruned to eliminate duplicates Z: 10 14.295 2.126 0.598 0.689 1.000 0.556 CB 1.180 10 residues pruned to eliminate duplicates Z: 7 3.506 1.688 0.157 0.220 0.833 0.500 CB 1.222 479 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 7 E: 6 F: 12 G: 7 H: 7 I: 30 J: 8 K: 6 L: 8 M: 7 N: 6 O: 13 P: 10 Q: 7 R: 12 S: 22 T: 24 U: 38 V: 12 W: 9 X: 16 Y: 10 Z: 7 Z: 18 Z: 23 Z: 15 Z: 12 Z: 27 Z: 10 Z: 7 Z: 28 Z: 7 Z: 9 Z: 19 CC for partial structure against native data = 17.32 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.469, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4298 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 958 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.099 2.143 -0.115 0.679 0.800 0.600 CB 1.525 B: 8 6.407 2.017 0.447 0.383 0.714 0.429 CB 1.315 C: 9 13.571 2.005 0.840 0.548 0.875 0.875 CB 1.418 D: 8 4.766 1.945 0.268 0.901 0.857 0.857 CB 0.608 E: 9 5.715 2.011 0.270 0.242 0.750 0.500 N 1.422 F: 10 17.213 1.941 0.605 0.797 1.000 0.556 O 1.420 G: 11 11.326 1.916 0.468 0.855 0.900 0.800 CB 1.044 10 residues pruned to eliminate duplicates H: 9 6.069 1.757 0.258 0.556 0.750 0.625 N 1.225 6 residues pruned to eliminate duplicates I: 12 9.282 1.840 0.560 0.700 0.818 0.364 CB 0.993 J: 7 5.841 1.963 -0.071 0.554 1.000 0.667 CB 1.241 10 residues pruned to eliminate duplicates K: 17 9.982 1.739 0.436 0.802 0.875 0.750 CB 0.877 L: 15 10.031 2.054 0.180 0.404 0.786 0.500 CB 1.557 M: 6 5.962 1.832 0.405 0.682 0.800 0.800 CB 1.095 N: 18 13.159 1.616 0.480 0.665 0.882 0.471 O 1.298 O: 7 6.701 1.975 0.238 0.428 0.833 0.500 CB 1.448 9 residues pruned to eliminate duplicates P: 8 7.249 1.878 0.799 0.583 0.714 0.571 O 1.048 8 residues pruned to eliminate duplicates Q: 6 8.508 1.745 0.311 0.742 1.000 0.800 CB 1.339 6 residues pruned to eliminate duplicates R: 10 3.445 1.642 0.300 0.830 1.000 0.556 CB 0.404 S: 15 16.943 1.972 0.568 0.513 1.000 0.643 CB 1.445 T: 16 13.202 1.854 0.482 0.812 0.867 0.533 CB 1.092 17 residues pruned to eliminate duplicates U: 14 12.691 1.748 0.284 0.813 1.000 0.615 CB 1.195 V: 8 9.651 2.073 0.798 0.569 0.571 0.286 CB 1.602 W: 9 6.240 1.848 0.281 0.585 0.750 0.625 CB 1.145 X: 6 12.345 2.083 0.507 0.851 1.000 0.600 CB 1.302 6 residues pruned to eliminate duplicates Y: 15 11.057 2.076 0.193 0.418 0.857 0.500 CB 1.517 15 residues pruned to eliminate duplicates Z: 16 9.333 1.896 0.084 0.540 0.867 0.600 CB 1.302 Z: 9 4.647 1.812 0.333 0.368 0.750 0.500 CB 1.045 Z: 6 3.851 1.702 0.125 0.472 1.000 0.800 O 0.925 Z: 9 4.678 1.760 0.456 0.537 0.625 0.250 CB 0.996 8 residues pruned to eliminate duplicates Z: 10 8.171 1.736 0.682 0.510 0.778 0.444 N 1.188 Z: 6 5.896 2.015 0.609 0.379 0.800 0.400 CB 1.157 Z: 7 2.323 1.635 -0.270 0.528 0.833 0.500 O 0.927 Z: 15 9.203 2.039 0.376 0.475 0.714 0.429 N 1.259 15 residues pruned to eliminate duplicates Z: 15 12.432 1.875 0.219 0.881 1.000 0.857 CB 1.053 14 residues pruned to eliminate duplicates Z: 8 7.343 1.702 0.350 0.640 0.857 0.571 N 1.236 8 residues pruned to eliminate duplicates Z: 6 4.450 1.782 0.367 0.498 0.600 0.600 CB 1.365 Z: 7 4.190 1.853 0.206 0.479 0.833 0.500 CB 0.938 7 residues pruned to eliminate duplicates Z: 6 9.050 1.832 1.076 0.705 0.800 0.600 CB 1.105 Z: 14 12.781 1.828 0.227 0.766 1.000 0.846 O 1.248 Z: 6 5.037 1.858 0.068 0.641 0.800 0.400 CB 1.244 Z: 11 5.538 1.508 0.520 0.375 0.800 0.500 CB 1.092 Z: 12 13.463 1.774 0.606 0.765 0.909 0.636 CB 1.238 4 residues pruned to eliminate duplicates Z: 9 6.744 1.811 0.300 0.822 1.000 0.625 CB 0.766 Z: 6 11.088 1.725 0.684 0.855 1.000 1.000 CB 1.260 5 residues pruned to eliminate duplicates Z: 6 6.688 2.048 0.177 0.686 0.800 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 12 9.107 1.755 0.544 0.431 0.909 0.545 CB 1.197 Z: 11 8.742 1.848 0.138 0.763 0.900 0.800 CB 1.157 10 residues pruned to eliminate duplicates Z: 21 7.452 1.849 0.278 0.277 0.750 0.500 CB 1.210 19 residues pruned to eliminate duplicates Z: 8 4.360 1.650 0.458 0.281 0.714 0.429 CB 1.228 Z: 10 7.911 2.071 0.261 0.414 0.778 0.444 CB 1.419 Z: 9 8.208 1.749 0.559 0.482 0.875 0.625 CB 1.239 Z: 7 4.836 1.566 0.589 0.722 0.833 0.833 CB 0.779 Z: 9 3.539 1.648 0.056 0.313 0.750 0.375 CB 1.180 Z: 8 3.241 1.523 0.669 0.254 0.714 0.286 CB 0.895 Z: 17 12.282 1.713 0.149 0.724 0.938 0.688 CB 1.359 17 residues pruned to eliminate duplicates Z: 12 7.441 1.777 0.446 0.693 0.727 0.727 CB 1.006 12 residues pruned to eliminate duplicates Z: 24 9.559 1.995 0.298 0.256 0.739 0.304 CB 1.377 24 residues pruned to eliminate duplicates Z: 6 2.419 1.496 -0.117 0.683 0.800 0.400 CB 0.865 Z: 8 4.044 1.685 0.363 0.593 0.857 0.714 CB 0.710 Z: 7 5.670 1.900 -0.134 0.785 0.833 0.667 CB 1.313 Z: 10 15.552 2.100 0.818 0.707 1.000 0.778 CB 1.125 Z: 9 6.075 1.764 0.166 0.403 0.875 0.500 CB 1.321 6 residues pruned to eliminate duplicates Z: 8 2.650 1.614 0.410 0.232 0.571 0.429 CB 1.053 4 residues pruned to eliminate duplicates Z: 10 8.934 1.945 0.508 0.520 0.778 0.333 CB 1.280 8 residues pruned to eliminate duplicates Z: 9 6.891 1.753 0.506 0.382 0.750 0.500 CB 1.395 Z: 9 4.962 1.777 0.371 0.392 0.625 0.500 CB 1.291 Z: 6 3.563 1.630 -0.017 0.452 0.800 0.800 O 1.307 Z: 11 8.274 1.834 0.442 0.644 0.900 0.800 CB 0.960 11 residues pruned to eliminate duplicates Z: 10 4.684 1.612 0.211 0.348 0.889 0.444 CB 1.060 Z: 6 6.391 1.833 0.652 0.492 0.800 0.800 CB 1.189 6 residues pruned to eliminate duplicates Z: 6 7.428 2.103 0.142 0.335 1.000 0.600 N 1.657 4 residues pruned to eliminate duplicates Z: 12 5.790 1.681 0.283 0.310 0.818 0.455 N 1.222 12 residues pruned to eliminate duplicates Z: 12 17.653 1.887 0.483 0.825 1.000 0.909 CB 1.436 12 residues pruned to eliminate duplicates Z: 6 4.031 1.362 0.384 0.644 0.800 0.800 CB 1.045 Z: 11 5.339 1.720 0.229 0.373 0.900 0.500 CB 1.017 Z: 6 6.258 2.003 0.004 0.432 1.000 0.600 CB 1.494 6 residues pruned to eliminate duplicates 6 1.788 1.592 0.399 0.304 0.400 0.400 N 1.116 ? Z: 9 5.442 1.893 0.536 0.358 0.500 0.500 CB 1.543 Z: 9 2.376 1.483 0.568 0.191 0.625 0.250 CB 0.836 Z: 7 3.451 1.523 0.574 0.233 0.667 0.333 CB 1.203 Z: 6 6.769 1.986 0.280 0.841 1.000 1.000 CB 0.888 Z: 8 3.844 1.501 0.393 0.848 0.571 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 9 8.369 1.509 0.681 0.564 1.000 0.625 N 1.097 7 residues pruned to eliminate duplicates Z: 6 4.238 1.799 -0.085 0.470 1.000 0.600 CB 1.187 Z: 10 4.532 1.510 0.527 0.228 0.778 0.333 CB 1.157 Z: 12 16.625 1.972 0.814 0.591 0.818 0.636 CB 1.570 11 residues pruned to eliminate duplicates Z: 6 3.148 1.553 -0.194 0.600 1.000 0.400 CB 1.022 Z: 6 3.713 1.966 0.111 0.248 0.800 0.200 CB 1.271 Z: 6 6.000 1.579 0.451 0.484 1.000 0.600 O 1.190 Z: 7 2.139 1.434 0.158 0.356 0.833 0.333 N 0.737 Z: 6 3.553 1.569 0.317 0.380 1.000 0.400 CB 0.874 Z: 9 7.730 1.849 0.769 0.320 0.875 0.500 CB 1.165 Z: 8 8.387 1.886 0.406 0.709 0.857 0.429 CB 1.154 Z: 6 3.657 1.750 0.025 0.482 1.000 0.400 CB 0.928 Z: 11 5.440 1.766 0.315 0.230 0.900 0.300 N 1.127 Z: 7 5.979 1.842 0.720 0.676 0.667 0.500 CB 0.983 8 residues pruned to eliminate duplicates Z: 11 10.018 2.070 0.257 0.352 0.900 0.600 CB 1.586 11 residues pruned to eliminate duplicates Z: 7 4.003 1.548 0.356 0.388 1.000 0.667 N 0.877 Z: 7 6.132 1.661 0.344 0.578 0.833 0.333 CB 1.249 Z: 17 10.637 1.972 0.410 0.445 0.812 0.562 CB 1.245 17 residues pruned to eliminate duplicates Z: 7 7.412 1.860 0.219 0.638 0.833 0.667 CB 1.408 8 residues pruned to eliminate duplicates Z: 6 7.727 1.688 0.760 0.577 0.800 0.600 CB 1.350 Z: 13 11.943 1.745 0.403 0.658 0.917 0.333 O 1.326 13 residues pruned to eliminate duplicates Z: 14 8.704 1.846 0.247 0.917 0.923 0.923 CB 0.801 14 residues pruned to eliminate duplicates Z: 6 2.292 1.277 0.205 0.486 0.800 0.600 CB 0.844 Z: 7 3.121 1.899 0.433 0.776 0.667 0.500 CB 0.550 Z: 9 6.291 1.673 0.228 0.375 1.000 0.500 N 1.238 Z: 8 10.261 1.803 0.517 0.570 1.000 0.857 CB 1.325 13 residues pruned to eliminate duplicates Z: 6 3.727 1.618 0.144 0.402 0.800 0.400 CB 1.247 Z: 6 2.961 1.726 0.312 0.310 1.000 0.600 CB 0.722 8 residues pruned to eliminate duplicates Z: 6 8.096 1.712 0.556 0.680 0.800 0.600 N 1.440 Z: 22 12.125 1.849 0.408 0.571 0.762 0.429 CB 1.245 Z: 6 2.151 1.737 0.109 0.616 0.600 0.600 CB 0.746 4 residues pruned to eliminate duplicates Z: 7 2.917 1.663 -0.080 0.383 0.667 0.500 O 1.322 7 residues pruned to eliminate duplicates Z: 7 3.834 1.396 0.526 0.260 1.000 0.500 CB 0.967 7 residues pruned to eliminate duplicates Z: 9 12.210 1.857 0.304 0.904 0.875 0.875 CB 1.451 9 residues pruned to eliminate duplicates Z: 11 10.887 1.973 0.452 0.681 0.800 0.500 CB 1.272 11 residues pruned to eliminate duplicates Z: 6 5.803 1.521 0.449 0.756 1.000 0.600 CB 0.938 Z: 11 7.218 1.889 0.144 0.552 0.900 0.800 CB 1.116 Z: 6 3.399 1.858 -0.263 0.459 0.800 0.600 O 1.447 Z: 11 6.623 1.662 0.061 0.662 0.900 0.300 CB 1.136 5 residues pruned to eliminate duplicates Z: 8 3.893 1.669 0.287 0.319 0.857 0.429 CB 0.976 Z: 11 13.107 1.952 0.411 0.635 0.900 0.600 CB 1.473 13 residues pruned to eliminate duplicates Z: 10 2.617 1.729 0.158 0.237 0.667 0.333 N 0.887 Z: 7 3.518 1.519 0.077 0.731 0.833 0.333 CB 0.856 5 residues pruned to eliminate duplicates Z: 9 6.356 1.815 0.236 0.573 0.875 0.500 CB 1.066 Z: 12 9.459 1.884 0.319 0.731 0.909 0.545 CB 1.025 12 residues pruned to eliminate duplicates Z: 6 3.464 1.898 -0.048 0.758 1.000 0.800 CB 0.682 Z: 6 3.093 1.735 0.710 0.348 0.600 0.400 CB 0.916 Z: 11 10.430 1.964 0.347 0.846 0.800 0.600 CB 1.158 10 residues pruned to eliminate duplicates Z: 7 8.100 1.591 0.705 0.788 0.833 0.667 O 1.136 7 residues pruned to eliminate duplicates Z: 7 2.983 1.689 0.499 0.216 0.667 0.333 N 1.007 Z: 7 3.653 1.680 -0.096 0.487 0.833 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 9 6.645 1.746 0.838 0.339 0.625 0.375 O 1.395 11 residues pruned to eliminate duplicates Z: 8 3.804 1.783 0.377 0.272 0.571 0.429 CB 1.328 Z: 7 7.692 1.403 0.808 0.589 1.000 0.667 CB 1.136 6 residues pruned to eliminate duplicates Z: 7 3.180 1.603 0.259 0.231 0.667 0.167 N 1.321 7 residues pruned to eliminate duplicates Z: 11 12.462 1.978 0.566 0.461 0.900 0.600 CB 1.471 12 residues pruned to eliminate duplicates Z: 6 4.348 1.764 0.277 0.414 0.800 0.600 N 1.181 Z: 6 2.505 1.928 -0.089 0.223 0.800 0.400 CB 1.103 6 residues pruned to eliminate duplicates Z: 15 11.602 1.974 0.485 0.398 0.857 0.500 CB 1.374 15 residues pruned to eliminate duplicates Z: 7 5.339 1.880 0.279 0.764 0.833 0.333 CB 0.860 7 residues pruned to eliminate duplicates Z: 8 7.482 1.926 0.915 0.855 0.857 0.714 CB 0.660 Z: 7 15.534 1.880 0.618 0.855 1.000 1.000 CB 1.538 Z: 7 13.921 2.034 0.864 0.677 0.833 0.833 CB 1.528 Z: 11 4.571 1.789 0.123 0.383 0.800 0.600 CB 1.018 Z: 10 6.158 1.553 0.216 0.494 0.889 0.333 N 1.229 Z: 6 4.145 1.547 0.693 0.418 0.800 0.400 CB 0.963 Z: 6 6.660 2.095 0.747 0.388 0.600 0.600 CB 1.527 6 residues pruned to eliminate duplicates Z: 13 5.626 1.727 0.372 0.308 0.750 0.500 CB 1.131 5 residues pruned to eliminate duplicates Z: 7 6.978 1.652 0.509 0.835 0.833 0.500 N 1.027 Z: 10 5.213 1.729 0.225 0.561 1.000 0.556 CB 0.773 7 residues pruned to eliminate duplicates 6 1.927 1.023 0.546 0.440 0.800 0.400 O 0.725 ? Z: 11 5.589 1.468 0.416 0.629 0.800 0.500 CB 0.941 Z: 16 15.542 1.739 0.285 0.883 1.000 0.933 O 1.299 17 residues pruned to eliminate duplicates Z: 8 4.162 1.241 0.702 0.508 0.714 0.429 N 1.034 Z: 11 4.362 1.645 0.300 0.230 0.700 0.500 CB 1.261 11 residues pruned to eliminate duplicates Z: 7 8.203 2.048 0.456 0.805 0.833 0.833 CB 1.033 7 residues pruned to eliminate duplicates Z: 8 4.894 1.728 0.534 0.421 0.571 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 9 2.798 1.666 0.590 0.671 0.625 0.625 CB 0.510 Z: 10 13.357 1.910 0.347 0.819 0.889 0.889 CB 1.476 10 residues pruned to eliminate duplicates Z: 10 7.301 1.985 0.188 0.563 0.667 0.667 CB 1.457 10 residues pruned to eliminate duplicates Z: 8 5.630 1.779 0.056 0.697 1.000 0.714 CB 0.946 6 residues pruned to eliminate duplicates Z: 20 8.403 1.724 0.212 0.398 0.789 0.316 CB 1.300 20 residues pruned to eliminate duplicates Z: 8 3.781 1.572 0.357 0.214 0.857 0.286 CB 1.095 Z: 7 3.228 1.601 0.155 0.446 0.833 0.667 CB 0.904 Z: 6 2.240 1.399 0.380 0.294 0.600 0.200 N 1.089 Z: 15 7.749 1.676 0.274 0.456 1.000 0.429 CB 1.014 Z: 7 2.860 1.527 0.128 0.365 0.833 0.500 CB 0.941 Z: 11 7.699 1.788 0.365 0.835 1.000 0.800 CB 0.748 7 residues pruned to eliminate duplicates 6 1.501 1.106 0.405 0.454 0.800 0.600 CB 0.566 ? Z: 21 11.320 1.863 0.255 0.436 0.900 0.400 CB 1.285 37 residues pruned to eliminate duplicates Z: 8 5.861 1.659 0.327 0.654 1.000 0.429 CB 0.872 Z: 9 3.070 1.528 0.364 0.188 0.625 0.250 O 1.211 Z: 7 8.919 1.834 0.749 0.393 0.833 0.500 C 1.525 7 residues pruned to eliminate duplicates Z: 8 3.798 1.681 0.718 0.441 0.857 0.714 CB 0.616 Z: 9 5.347 1.666 0.203 0.764 0.750 0.500 CB 0.995 Z: 7 2.568 1.590 -0.400 0.635 1.000 0.500 CB 0.968 Z: 8 4.930 1.557 0.558 0.463 1.000 0.714 CB 0.798 7 residues pruned to eliminate duplicates Z: 16 12.417 1.731 0.541 0.686 0.800 0.533 CB 1.268 19 residues pruned to eliminate duplicates Z: 10 3.584 1.746 0.398 0.601 0.556 0.222 CB 0.800 8 residues pruned to eliminate duplicates Z: 7 6.298 1.747 0.568 0.350 0.833 0.500 CB 1.326 Z: 6 3.832 1.379 0.344 0.330 1.000 0.400 CB 1.114 Z: 14 9.335 1.829 0.165 0.371 0.923 0.615 N 1.512 14 residues pruned to eliminate duplicates Z: 8 3.915 1.642 0.453 0.625 0.857 0.571 CB 0.644 Z: 6 5.539 1.920 0.211 0.857 1.000 0.800 CB 0.785 Z: 7 4.207 1.426 0.418 0.339 0.833 0.500 O 1.215 Z: 11 4.925 1.806 0.207 0.393 0.700 0.400 CB 1.143 9 residues pruned to eliminate duplicates Z: 8 2.577 1.496 0.644 0.339 0.571 0.143 CB 0.826 Z: 10 12.885 1.734 0.603 0.773 0.889 0.556 N 1.366 7 residues pruned to eliminate duplicates Z: 8 6.030 1.837 0.176 0.722 1.000 0.714 CB 0.863 9 residues pruned to eliminate duplicates Z: 9 12.712 1.741 0.556 0.854 1.000 0.750 N 1.226 Z: 11 3.073 1.636 0.434 0.186 0.500 0.400 CB 1.207 Z: 8 2.858 1.348 0.319 0.428 0.857 0.429 CB 0.763 8 residues pruned to eliminate duplicates Z: 8 2.128 1.361 0.437 0.105 0.714 0.571 O 0.952 Z: 16 13.277 1.663 0.624 0.780 0.800 0.600 N 1.239 16 residues pruned to eliminate duplicates Z: 7 4.724 1.766 -0.123 0.589 1.000 0.833 CB 1.144 Z: 10 6.096 1.748 0.473 0.429 0.889 0.667 N 0.955 10 residues pruned to eliminate duplicates Z: 8 3.102 1.551 0.063 0.406 0.857 0.571 N 0.915 6 1.423 1.314 0.252 0.300 0.600 0.400 CB 0.806 ? 7 1.929 1.478 0.338 0.253 0.667 0.167 CB 0.794 ? Z: 17 13.220 1.897 0.402 0.709 0.812 0.438 CB 1.265 17 residues pruned to eliminate duplicates Z: 9 3.801 1.729 0.491 0.356 0.625 0.375 CB 0.974 Z: 9 5.747 1.747 0.153 0.296 1.000 0.500 N 1.267 Z: 20 10.558 1.991 0.489 0.434 0.737 0.474 CB 1.186 24 residues pruned to eliminate duplicates Z: 8 3.741 1.529 0.585 0.467 0.714 0.429 CB 0.845 Z: 17 15.848 1.696 0.512 0.847 0.938 0.812 CB 1.223 17 residues pruned to eliminate duplicates Z: 7 4.923 1.589 0.517 0.590 0.833 0.333 CB 0.918 Z: 7 3.895 1.973 0.000 0.486 0.833 0.333 CB 0.980 6 residues pruned to eliminate duplicates Z: 8 4.094 1.640 0.134 0.314 0.857 0.143 N 1.194 Z: 10 10.900 1.704 0.432 0.805 1.000 0.889 N 1.141 8 residues pruned to eliminate duplicates Z: 10 16.873 1.902 0.570 0.819 0.889 0.667 N 1.607 9 residues pruned to eliminate duplicates Z: 14 10.695 1.548 0.400 0.818 1.000 0.769 CB 1.039 11 residues pruned to eliminate duplicates Z: 6 3.630 1.379 0.175 0.463 1.000 1.000 CB 1.040 Z: 7 2.311 1.549 0.348 0.220 0.667 0.500 CB 0.941 Z: 11 5.401 1.888 0.305 0.234 0.700 0.300 CB 1.348 Z: 6 4.492 1.911 0.520 0.859 1.000 1.000 CB 0.509 8 1.187 1.247 0.322 0.071 0.571 0.286 C 0.833 ? Z: 10 3.250 1.721 0.124 0.236 0.778 0.444 CB 0.978 10 residues pruned to eliminate duplicates Z: 8 2.115 1.244 0.217 0.293 0.857 0.571 CB 0.776 Z: 7 4.337 1.884 0.054 0.868 1.000 1.000 CB 0.652 7 residues pruned to eliminate duplicates Z: 8 13.153 1.834 0.371 0.895 1.000 0.857 N 1.417 10 residues pruned to eliminate duplicates Z: 8 3.956 1.646 0.108 0.295 0.857 0.429 N 1.203 Z: 10 2.901 1.465 0.232 0.344 0.556 0.333 O 1.142 Z: 11 2.542 1.351 0.628 0.203 0.600 0.200 CB 0.866 Z: 8 2.871 1.487 0.278 0.406 0.571 0.429 CB 1.103 Z: 11 3.370 1.321 0.423 0.205 0.900 0.500 N 0.893 Z: 10 7.009 1.901 0.683 0.892 1.000 0.889 CB 0.524 8 residues pruned to eliminate duplicates Z: 11 9.205 1.607 0.696 0.618 0.900 0.400 CB 1.061 Z: 15 4.836 1.674 0.355 0.415 0.929 0.643 CB 0.671 15 residues pruned to eliminate duplicates Z: 7 7.728 1.791 0.701 0.479 0.833 0.000 CB 1.269 7 residues pruned to eliminate duplicates Z: 15 12.529 1.946 0.261 0.622 0.929 0.714 CB 1.310 15 residues pruned to eliminate duplicates Z: 9 10.600 1.826 0.616 0.617 1.000 0.500 N 1.137 9 residues pruned to eliminate duplicates Z: 6 3.800 1.583 0.059 0.614 0.800 0.400 O 1.137 Z: 10 2.667 1.455 0.439 0.246 0.667 0.111 CB 0.854 10 residues pruned to eliminate duplicates Z: 8 5.977 1.856 -0.144 0.565 1.000 0.714 CB 1.336 7 residues pruned to eliminate duplicates Z: 14 6.049 1.682 0.130 0.397 0.923 0.385 CB 1.066 14 residues pruned to eliminate duplicates Z: 6 2.957 1.619 0.309 0.394 0.600 0.400 N 1.163 Z: 6 6.684 1.881 0.027 0.481 1.000 0.600 O 1.577 6 residues pruned to eliminate duplicates Z: 11 3.767 1.561 0.116 0.399 0.800 0.500 CB 0.951 Z: 8 6.986 1.828 0.460 0.590 0.857 0.286 CB 1.059 Z: 7 5.072 1.620 0.509 0.506 0.833 0.333 CB 1.011 Z: 16 10.549 1.856 0.460 0.464 0.733 0.467 N 1.422 17 residues pruned to eliminate duplicates Z: 9 5.019 1.406 0.853 0.330 0.750 0.375 CB 1.094 Z: 9 2.910 1.484 0.207 0.620 0.875 0.375 CB 0.586 9 residues pruned to eliminate duplicates Z: 14 7.634 1.648 0.535 0.405 0.923 0.692 CB 1.002 14 residues pruned to eliminate duplicates 6 0.879 1.438 0.245 0.358 0.400 0.400 CB 0.640 ? Z: 23 7.275 1.792 0.276 0.285 0.682 0.318 CB 1.267 32 residues pruned to eliminate duplicates Z: 7 3.792 1.621 0.531 0.312 0.667 0.500 CB 1.153 8 residues pruned to eliminate duplicates Z: 8 3.448 1.648 0.279 0.346 0.571 0.571 N 1.278 Z: 7 11.325 1.600 0.841 0.878 1.000 1.000 N 1.139 Z: 7 5.992 1.756 0.595 0.625 1.000 0.500 CB 0.776 6 residues pruned to eliminate duplicates Z: 15 10.680 1.998 0.416 0.512 0.714 0.500 CB 1.395 15 residues pruned to eliminate duplicates 6 1.866 1.340 0.562 0.274 0.600 0.400 CB 0.859 ? Z: 11 7.940 1.936 0.653 0.443 0.700 0.500 CB 1.189 Z: 11 8.733 1.764 0.381 0.520 0.900 0.600 N 1.234 10 residues pruned to eliminate duplicates Z: 8 3.229 1.640 0.300 0.328 0.571 0.429 O 1.211 Z: 7 4.368 1.545 0.049 0.695 0.833 0.667 N 1.105 Z: 6 2.930 1.282 0.716 0.582 0.600 0.600 N 0.918 Z: 7 2.397 1.300 0.415 0.334 0.667 0.500 CB 0.957 Z: 7 8.798 1.917 0.551 0.473 0.833 0.500 N 1.489 Z: 6 3.144 1.289 0.929 0.294 0.800 0.400 CB 0.891 Z: 7 4.841 1.760 0.427 0.381 0.833 0.833 CB 1.072 14 residues pruned to eliminate duplicates Z: 7 4.926 1.640 0.062 0.535 0.833 0.833 CB 1.340 Z: 23 14.551 1.972 0.323 0.428 0.955 0.591 CB 1.342 26 residues pruned to eliminate duplicates Z: 9 5.110 1.661 0.696 0.214 0.625 0.500 N 1.437 Z: 6 3.301 1.444 0.532 0.420 0.600 0.400 N 1.209 Z: 9 2.077 1.495 0.313 0.125 0.750 0.375 CB 0.798 Z: 8 6.222 1.668 0.644 0.395 0.714 0.286 O 1.342 8 residues pruned to eliminate duplicates Z: 15 12.791 1.748 0.778 0.379 0.786 0.643 O 1.593 14 residues pruned to eliminate duplicates 7 1.882 1.448 0.155 0.322 0.500 0.167 O 1.118 ? Z: 7 5.138 1.762 0.146 0.429 0.833 0.500 O 1.341 Z: 9 8.937 1.852 0.715 0.789 0.875 0.500 CB 0.882 8 residues pruned to eliminate duplicates Z: 8 4.809 1.656 0.151 0.457 0.857 0.286 CB 1.163 Z: 8 6.767 1.664 0.715 0.703 0.857 0.429 CB 0.869 Z: 12 6.773 1.628 0.312 0.527 0.909 0.636 O 1.024 10 residues pruned to eliminate duplicates Z: 7 5.809 1.533 0.534 0.700 1.000 0.500 O 0.840 7 residues pruned to eliminate duplicates Z: 14 6.761 1.671 0.506 0.289 0.692 0.231 CB 1.363 Z: 9 7.606 1.505 0.537 0.528 1.000 0.750 O 1.131 6 1.631 1.515 0.137 0.356 0.600 0.200 CB 0.824 ? Z: 8 4.127 1.718 -0.014 0.397 0.857 0.571 CB 1.197 Z: 6 8.164 1.804 0.465 0.718 1.000 1.000 O 1.134 Z: 7 3.304 1.362 0.409 0.437 0.667 0.500 N 1.126 7 residues pruned to eliminate duplicates Z: 8 4.010 1.743 0.094 0.396 0.857 0.571 CB 1.035 7 residues pruned to eliminate duplicates Z: 7 3.857 1.617 0.432 0.386 0.667 0.500 N 1.152 Z: 7 5.142 1.897 0.138 0.790 1.000 0.833 CB 0.753 7 residues pruned to eliminate duplicates Z: 6 3.670 1.719 0.490 0.299 0.800 0.600 CB 1.002 Z: 7 6.022 1.655 0.540 0.716 0.833 0.500 CB 0.951 6 residues pruned to eliminate duplicates Z: 10 2.947 1.570 0.168 0.401 0.778 0.333 CB 0.764 6 1.712 1.292 0.328 0.286 0.600 0.400 N 0.947 ? Z: 6 3.146 1.414 0.225 0.703 1.000 0.800 CB 0.675 8 1.596 1.392 0.029 0.164 0.571 0.286 CB 1.110 ? Z: 6 2.548 1.398 0.000 0.487 0.800 0.600 CB 1.032 6 1.707 1.414 0.076 0.493 0.600 0.400 N 0.843 ? Z: 12 3.546 1.466 0.693 0.207 0.545 0.182 CB 1.117 7 residues pruned to eliminate duplicates Z: 9 3.075 1.100 0.245 0.740 1.000 0.500 O 0.640 Z: 11 5.017 1.555 0.630 0.217 0.700 0.400 O 1.248 7 residues pruned to eliminate duplicates Z: 13 10.769 1.742 0.482 0.672 0.917 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 10 2.833 1.527 0.100 0.476 0.667 0.333 CB 0.864 Z: 8 4.633 1.619 0.110 0.534 0.857 0.714 CB 1.100 Z: 14 6.749 1.768 0.333 0.493 0.692 0.462 N 1.155 14 residues pruned to eliminate duplicates Z: 10 5.909 1.613 0.235 0.415 0.889 0.667 CB 1.216 Z: 9 5.998 1.741 0.209 0.561 1.000 0.750 CB 0.950 Z: 9 6.470 1.860 0.210 0.525 0.875 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 6 6.455 1.832 0.609 0.764 1.000 1.000 CB 0.775 6 residues pruned to eliminate duplicates Z: 7 4.316 1.605 0.409 0.303 0.833 0.500 O 1.165 7 residues pruned to eliminate duplicates Z: 7 2.177 1.192 0.408 0.393 0.667 0.333 N 0.889 Z: 18 4.645 1.608 0.203 0.228 0.765 0.294 CB 1.046 Z: 17 7.913 1.735 0.254 0.469 0.750 0.625 CB 1.251 17 residues pruned to eliminate duplicates Z: 7 5.216 1.854 0.144 0.849 1.000 0.833 CB 0.744 7 residues pruned to eliminate duplicates 7 1.986 1.563 0.300 0.279 0.667 0.333 CB 0.769 ? Z: 13 9.306 1.740 0.240 0.529 0.917 0.500 N 1.319 Z: 15 11.801 1.731 0.540 0.818 0.857 0.714 CB 1.047 15 residues pruned to eliminate duplicates Z: 15 4.073 1.573 0.006 0.437 0.857 0.429 CB 0.856 Z: 20 6.548 1.621 0.264 0.293 0.789 0.526 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 9.181 1.804 0.366 0.487 0.875 0.625 CB 1.525 9 residues pruned to eliminate duplicates Z: 33 11.789 1.847 0.173 0.462 0.781 0.469 CB 1.280 52 residues pruned to eliminate duplicates Z: 8 3.145 1.662 0.181 0.450 0.571 0.286 CB 1.116 6 1.617 1.847 0.174 0.298 0.600 0.600 CB 0.697 ? Z: 14 8.894 1.949 0.187 0.448 0.923 0.692 CB 1.219 14 residues pruned to eliminate duplicates Z: 6 2.630 1.355 0.779 0.298 0.600 0.400 N 1.019 Using tripeptides from previous cycle as seeds Z: 6 3.912 1.636 0.936 0.561 0.600 0.400 N 0.868 Z: 6 6.209 1.616 0.971 0.621 0.800 0.400 N 0.972 6 residues pruned to eliminate duplicates Z: 6 5.374 1.601 0.974 0.478 0.800 0.400 N 0.972 6 residues pruned to eliminate duplicates Z: 8 7.076 1.866 0.260 0.502 0.857 0.429 CB 1.325 Z: 6 3.708 1.362 0.249 0.674 1.000 0.600 N 0.830 Z: 6 6.771 1.619 0.480 0.542 1.000 0.600 N 1.213 6 residues pruned to eliminate duplicates Z: 6 3.302 1.756 0.022 0.242 0.800 0.400 CB 1.387 Z: 6 5.488 1.702 0.422 0.370 1.000 0.400 CB 1.166 Z: 6 2.102 1.609 0.181 0.407 0.800 0.600 CB 0.682 Z: 11 5.751 1.457 0.557 0.461 0.800 0.400 CB 1.043 10 residues pruned to eliminate duplicates Z: 6 2.583 1.523 0.222 0.496 0.800 0.200 CB 0.779 Z: 6 4.322 1.184 0.618 0.480 1.000 0.800 N 1.030 6 residues pruned to eliminate duplicates Z: 7 2.730 1.418 0.561 0.399 0.833 0.667 CB 0.672 6 residues pruned to eliminate duplicates Z: 7 4.562 1.549 0.143 0.452 0.833 0.500 CB 1.327 Z: 9 11.560 2.099 0.138 0.564 1.000 0.750 O 1.607 9 residues pruned to eliminate duplicates Z: 31 14.961 1.987 0.254 0.342 0.933 0.533 CB 1.395 35 residues pruned to eliminate duplicates Z: 27 15.568 2.066 0.205 0.385 0.885 0.577 CB 1.567 27 residues pruned to eliminate duplicates Z: 28 18.061 2.056 0.267 0.416 0.963 0.519 CB 1.513 27 residues pruned to eliminate duplicates Z: 13 11.499 1.757 0.340 0.657 1.000 0.250 O 1.218 13 residues pruned to eliminate duplicates Z: 29 17.299 2.018 0.202 0.436 0.964 0.607 CB 1.493 29 residues pruned to eliminate duplicates Z: 27 17.219 2.089 0.205 0.438 0.923 0.462 CB 1.550 27 residues pruned to eliminate duplicates Z: 28 17.047 2.060 0.211 0.419 0.926 0.519 CB 1.546 29 residues pruned to eliminate duplicates Z: 31 17.324 2.011 0.203 0.379 0.967 0.467 CB 1.539 31 residues pruned to eliminate duplicates Z: 28 15.024 2.047 0.131 0.494 0.852 0.630 CB 1.474 28 residues pruned to eliminate duplicates Z: 26 19.054 2.098 0.281 0.457 0.960 0.600 CB 1.543 26 residues pruned to eliminate duplicates Z: 27 17.026 2.094 0.177 0.503 0.923 0.654 CB 1.463 27 residues pruned to eliminate duplicates Z: 27 16.419 2.077 0.247 0.425 0.846 0.462 CB 1.588 27 residues pruned to eliminate duplicates Z: 29 14.506 2.025 0.237 0.460 0.821 0.500 CB 1.388 29 residues pruned to eliminate duplicates Z: 15 5.682 1.858 -0.036 0.307 0.786 0.429 CB 1.337 15 residues pruned to eliminate duplicates Z: 28 16.471 2.047 0.263 0.416 0.889 0.407 CB 1.506 28 residues pruned to eliminate duplicates Z: 29 14.334 2.035 0.167 0.430 0.893 0.429 CB 1.373 29 residues pruned to eliminate duplicates Z: 28 17.550 2.058 0.284 0.427 0.926 0.593 CB 1.489 28 residues pruned to eliminate duplicates Z: 28 16.770 2.055 0.245 0.443 0.889 0.481 CB 1.506 28 residues pruned to eliminate duplicates Z: 26 14.373 1.980 0.094 0.418 0.920 0.560 N 1.571 26 residues pruned to eliminate duplicates Z: 24 12.535 2.050 0.139 0.377 0.826 0.391 CB 1.547 24 residues pruned to eliminate duplicates Z: 10 5.407 1.767 0.486 0.320 0.778 0.333 CB 1.076 9 residues pruned to eliminate duplicates Z: 6 3.601 1.742 0.398 0.302 0.600 0.400 O 1.373 6 residues pruned to eliminate duplicates Z: 8 8.411 1.925 0.229 0.504 1.000 0.429 CB 1.339 10 residues pruned to eliminate duplicates Z: 6 5.534 1.783 0.972 0.259 0.800 0.400 CA 1.159 Z: 6 5.827 1.701 0.579 0.330 1.000 0.600 O 1.169 Z: 7 2.544 1.329 -0.114 0.577 0.833 0.167 CB 0.983 8 residues pruned to eliminate duplicates Z: 6 4.148 1.459 0.502 0.405 0.800 0.000 O 1.169 6 residues pruned to eliminate duplicates Z: 6 2.449 1.498 0.602 0.198 0.600 0.200 CB 1.089 6 residues pruned to eliminate duplicates Z: 13 8.356 1.782 0.252 0.495 0.917 0.417 CB 1.185 13 residues pruned to eliminate duplicates Z: 6 5.061 1.732 0.392 0.377 0.800 0.600 CA 1.337 Z: 6 4.118 1.694 0.689 0.543 0.600 0.400 CB 1.028 Z: 12 8.247 1.909 0.257 0.478 0.909 0.727 CB 1.165 24 residues pruned to eliminate duplicates Z: 15 7.050 1.716 0.311 0.365 0.786 0.571 CB 1.233 15 residues pruned to eliminate duplicates Z: 23 10.188 1.817 0.288 0.394 0.864 0.364 CB 1.202 38 residues pruned to eliminate duplicates Z: 7 8.300 1.914 0.477 0.345 1.000 0.333 CB 1.418 8 residues pruned to eliminate duplicates Z: 6 3.043 1.344 1.351 0.286 0.600 0.200 O 0.913 Z: 6 5.548 1.425 0.803 0.419 1.000 0.800 N 1.051 15 residues pruned to eliminate duplicates Z: 8 10.455 2.021 0.071 0.743 1.000 0.571 CB 1.470 7 residues pruned to eliminate duplicates Z: 8 11.793 1.997 0.301 0.735 0.857 0.429 CB 1.620 8 residues pruned to eliminate duplicates Z: 8 12.365 1.946 0.407 0.774 1.000 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 9 8.965 1.676 0.406 0.762 0.875 0.625 CB 1.218 9 residues pruned to eliminate duplicates Z: 10 11.022 2.062 0.295 0.625 0.889 0.778 CB 1.375 8 residues pruned to eliminate duplicates Z: 8 9.038 1.841 0.350 0.648 1.000 0.429 O 1.197 8 residues pruned to eliminate duplicates Z: 9 11.426 2.058 0.411 0.661 1.000 0.500 CB 1.198 9 residues pruned to eliminate duplicates Z: 8 7.880 1.941 0.418 0.561 0.857 0.429 CB 1.190 8 residues pruned to eliminate duplicates Z: 14 7.515 1.878 0.215 0.442 0.769 0.538 CB 1.260 11 residues pruned to eliminate duplicates Z: 7 6.566 1.747 0.725 0.307 0.833 0.500 CB 1.323 7 residues pruned to eliminate duplicates Z: 12 6.326 1.797 0.345 0.300 0.727 0.455 CB 1.356 12 residues pruned to eliminate duplicates Z: 33 13.961 1.904 0.503 0.454 0.719 0.500 CB 1.257 39 residues pruned to eliminate duplicates Z: 16 12.086 1.868 0.297 0.588 0.867 0.467 CB 1.366 16 residues pruned to eliminate duplicates Z: 19 6.449 1.796 0.370 0.315 0.722 0.389 CB 1.049 19 residues pruned to eliminate duplicates Z: 10 10.108 2.071 0.423 0.470 0.778 0.667 CB 1.515 10 residues pruned to eliminate duplicates Z: 13 16.918 2.064 0.108 0.740 1.000 0.583 CB 1.723 14 residues pruned to eliminate duplicates Z: 14 13.767 1.889 0.266 0.689 0.846 0.538 CB 1.587 13 residues pruned to eliminate duplicates Z: 13 15.623 1.950 0.126 0.760 1.000 0.667 O 1.629 13 residues pruned to eliminate duplicates Z: 11 12.614 2.057 0.159 0.689 0.900 0.500 CB 1.564 11 residues pruned to eliminate duplicates Z: 14 15.393 1.961 0.289 0.670 0.923 0.385 CB 1.564 14 residues pruned to eliminate duplicates Z: 14 13.999 1.986 0.286 0.703 0.769 0.538 CB 1.644 14 residues pruned to eliminate duplicates Z: 14 11.540 1.971 0.082 0.728 0.846 0.615 CB 1.444 14 residues pruned to eliminate duplicates Z: 12 10.420 1.748 0.471 0.541 0.818 0.545 O 1.435 12 residues pruned to eliminate duplicates Z: 11 9.593 1.792 0.381 0.710 0.800 0.300 O 1.267 11 residues pruned to eliminate duplicates Z: 8 6.486 1.641 0.095 0.676 0.857 0.571 O 1.355 8 residues pruned to eliminate duplicates Z: 14 16.782 1.949 0.303 0.731 0.923 0.615 CB 1.613 14 residues pruned to eliminate duplicates Z: 7 3.945 1.924 0.260 0.261 0.667 0.333 CB 1.310 7 residues pruned to eliminate duplicates Z: 8 5.570 2.109 0.203 0.297 0.714 0.286 CB 1.457 8 residues pruned to eliminate duplicates Z: 15 7.306 1.846 0.367 0.280 0.786 0.429 CB 1.262 15 residues pruned to eliminate duplicates Z: 17 10.516 2.039 0.550 0.240 0.812 0.375 CB 1.384 17 residues pruned to eliminate duplicates Z: 22 11.354 2.104 0.339 0.411 0.762 0.381 CB 1.267 22 residues pruned to eliminate duplicates Z: 14 8.488 2.071 0.451 0.372 0.692 0.385 CB 1.299 14 residues pruned to eliminate duplicates Z: 19 14.372 2.076 0.639 0.395 0.778 0.333 CB 1.430 18 residues pruned to eliminate duplicates Z: 12 6.959 2.072 0.507 0.304 0.636 0.273 CB 1.314 12 residues pruned to eliminate duplicates Z: 20 10.482 2.045 0.348 0.382 0.789 0.474 CB 1.252 20 residues pruned to eliminate duplicates Z: 10 6.367 2.149 0.287 0.264 0.778 0.444 CB 1.291 10 residues pruned to eliminate duplicates Z: 24 13.655 2.091 0.290 0.522 0.739 0.565 CB 1.397 23 residues pruned to eliminate duplicates Z: 17 7.681 2.042 0.392 0.360 0.688 0.312 CB 1.143 17 residues pruned to eliminate duplicates Z: 16 10.315 2.021 0.481 0.403 0.800 0.267 CB 1.231 16 residues pruned to eliminate duplicates Z: 16 13.035 2.104 0.387 0.548 0.800 0.467 CB 1.376 18 residues pruned to eliminate duplicates Z: 15 10.473 2.155 0.281 0.514 0.786 0.500 CB 1.272 15 residues pruned to eliminate duplicates Z: 18 9.601 1.971 0.481 0.397 0.706 0.471 CB 1.259 18 residues pruned to eliminate duplicates Z: 23 17.712 2.145 0.531 0.524 0.818 0.591 CB 1.373 22 residues pruned to eliminate duplicates Z: 24 18.318 2.092 0.451 0.579 0.870 0.652 CB 1.342 24 residues pruned to eliminate duplicates Z: 8 3.179 1.820 0.349 0.458 1.000 1.000 CB 0.511 8 residues pruned to eliminate duplicates Z: 6 2.894 1.702 0.438 0.341 1.000 0.600 N 0.629 Z: 7 2.292 1.272 0.518 0.326 0.833 0.500 O 0.704 6 residues pruned to eliminate duplicates Z: 8 2.064 1.370 0.656 0.367 0.429 0.429 O 0.926 9 residues pruned to eliminate duplicates Z: 14 13.330 1.891 0.403 0.821 0.846 0.846 CB 1.247 14 residues pruned to eliminate duplicates Z: 14 4.461 1.660 0.480 0.242 0.615 0.385 N 1.102 13 residues pruned to eliminate duplicates Z: 12 14.756 1.869 0.324 0.901 1.000 1.000 CB 1.284 12 residues pruned to eliminate duplicates Z: 15 13.094 1.946 0.382 0.695 0.857 0.643 CB 1.270 15 residues pruned to eliminate duplicates Z: 15 14.553 1.877 0.477 0.692 0.857 0.643 CB 1.374 15 residues pruned to eliminate duplicates Z: 21 12.712 1.752 0.507 0.473 0.900 0.550 CB 1.229 21 residues pruned to eliminate duplicates Z: 45 15.983 1.850 0.393 0.375 0.818 0.455 CB 1.306 45 residues pruned to eliminate duplicates Z: 6 9.283 1.792 0.457 0.798 1.000 0.800 N 1.225 6 residues pruned to eliminate duplicates Z: 23 10.983 1.722 0.330 0.478 0.864 0.591 CB 1.211 23 residues pruned to eliminate duplicates Z: 20 11.907 1.812 0.235 0.597 0.895 0.684 CB 1.243 20 residues pruned to eliminate duplicates Z: 23 14.776 1.889 0.284 0.560 0.909 0.682 CB 1.347 23 residues pruned to eliminate duplicates Z: 17 13.449 1.945 0.348 0.700 0.812 0.812 CB 1.316 17 residues pruned to eliminate duplicates Z: 30 7.763 1.703 0.198 0.365 0.724 0.448 CB 1.128 30 residues pruned to eliminate duplicates Z: 25 12.642 1.779 0.478 0.442 0.792 0.542 N 1.316 25 residues pruned to eliminate duplicates Z: 31 16.873 1.933 0.418 0.523 0.867 0.433 CB 1.267 31 residues pruned to eliminate duplicates Z: 26 11.543 1.901 0.348 0.428 0.760 0.320 CB 1.278 26 residues pruned to eliminate duplicates Z: 31 12.491 1.826 0.417 0.460 0.767 0.400 CB 1.198 31 residues pruned to eliminate duplicates Z: 27 17.809 1.953 0.520 0.522 0.808 0.423 CB 1.425 27 residues pruned to eliminate duplicates Z: 18 10.171 1.930 0.567 0.400 0.706 0.353 CB 1.283 18 residues pruned to eliminate duplicates Z: 13 10.422 1.941 0.512 0.417 0.917 0.500 CB 1.219 13 residues pruned to eliminate duplicates Z: 6 9.894 1.984 0.871 0.545 0.800 0.400 O 1.426 6 residues pruned to eliminate duplicates Z: 21 13.484 1.908 0.517 0.441 0.850 0.400 CB 1.303 41 residues pruned to eliminate duplicates Z: 9 7.460 1.813 0.830 0.445 0.750 0.375 CB 1.122 Z: 7 7.107 1.742 0.764 0.621 0.833 0.167 CB 1.011 Z: 7 9.069 1.603 0.894 0.454 1.000 0.500 O 1.278 Z: 6 3.650 1.540 0.070 0.357 1.000 0.200 O 1.156 Z: 8 5.498 1.481 0.495 0.360 1.000 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 27 11.612 1.833 0.376 0.464 0.846 0.346 CB 1.107 25 residues pruned to eliminate duplicates Z: 7 7.344 1.931 0.098 0.654 0.833 0.500 CB 1.471 7 residues pruned to eliminate duplicates Z: 13 10.225 1.810 0.241 0.567 0.917 0.583 CB 1.344 14 residues pruned to eliminate duplicates Z: 6 8.001 1.726 0.301 0.755 1.000 0.600 N 1.269 6 residues pruned to eliminate duplicates Z: 15 10.083 1.769 0.225 0.632 0.929 0.429 CB 1.183 15 residues pruned to eliminate duplicates Z: 14 9.892 1.830 0.377 0.597 0.846 0.462 CB 1.173 14 residues pruned to eliminate duplicates Z: 13 12.531 1.858 0.322 0.683 0.917 0.750 CB 1.357 12 residues pruned to eliminate duplicates Z: 8 10.991 1.960 0.474 0.770 0.857 0.571 CB 1.320 20 residues pruned to eliminate duplicates Z: 9 7.896 1.869 0.465 0.670 0.875 0.250 CB 0.996 9 residues pruned to eliminate duplicates Z: 8 7.864 1.878 0.405 0.594 0.857 0.286 N 1.201 8 residues pruned to eliminate duplicates Z: 9 9.813 1.829 0.603 0.723 1.000 0.750 CB 0.968 9 residues pruned to eliminate duplicates Z: 10 11.638 1.862 0.557 0.681 1.000 0.556 CB 1.133 9 residues pruned to eliminate duplicates Z: 11 5.940 1.607 0.641 0.533 0.800 0.400 CB 0.861 11 residues pruned to eliminate duplicates Z: 10 9.978 1.808 0.374 0.699 0.889 0.444 CB 1.256 10 residues pruned to eliminate duplicates Z: 6 11.938 2.000 0.454 0.837 1.000 0.800 N 1.373 6 residues pruned to eliminate duplicates Z: 10 6.837 1.834 0.305 0.601 0.778 0.333 N 1.111 10 residues pruned to eliminate duplicates Z: 10 9.120 1.864 0.536 0.555 0.778 0.556 CB 1.294 10 residues pruned to eliminate duplicates Z: 12 8.967 1.858 0.370 0.649 0.818 0.273 N 1.130 12 residues pruned to eliminate duplicates Z: 12 8.956 1.694 0.447 0.652 0.818 0.364 CB 1.169 12 residues pruned to eliminate duplicates Z: 8 6.217 1.702 0.536 0.579 0.714 0.286 CB 1.167 8 residues pruned to eliminate duplicates Z: 8 5.003 1.652 0.119 0.603 1.000 0.286 CB 0.927 8 residues pruned to eliminate duplicates Z: 7 5.228 1.670 0.699 0.485 0.667 0.167 CB 1.145 7 residues pruned to eliminate duplicates Z: 10 6.338 1.725 0.412 0.372 0.889 0.444 CB 1.120 10 residues pruned to eliminate duplicates Z: 23 9.623 1.733 0.480 0.402 0.727 0.409 CB 1.219 6 residues pruned to eliminate duplicates Z: 14 8.806 1.720 0.260 0.749 0.769 0.385 CB 1.172 14 residues pruned to eliminate duplicates Z: 12 7.127 1.908 0.438 0.543 0.545 0.545 CB 1.377 12 residues pruned to eliminate duplicates Z: 8 4.330 1.620 0.399 0.283 0.714 0.286 CB 1.291 7 residues pruned to eliminate duplicates Z: 9 8.424 1.633 0.664 0.674 0.875 0.375 CB 1.067 6 residues pruned to eliminate duplicates Z: 6 5.950 1.515 0.735 0.757 0.800 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 9 7.401 1.720 0.494 0.551 0.750 0.500 CB 1.292 10 residues pruned to eliminate duplicates Z: 11 5.564 1.414 1.009 0.565 0.800 0.300 CB 0.727 8 residues pruned to eliminate duplicates Z: 7 2.187 1.490 0.810 0.535 0.500 0.333 CB 0.640 7 residues pruned to eliminate duplicates Z: 11 6.770 1.653 0.499 0.583 0.800 0.600 CB 0.997 11 residues pruned to eliminate duplicates Z: 12 5.464 1.506 0.368 0.476 0.818 0.636 CB 1.002 12 residues pruned to eliminate duplicates Z: 9 7.684 1.679 0.514 0.315 0.875 0.500 N 1.498 9 residues pruned to eliminate duplicates Z: 7 5.970 1.649 0.536 0.449 0.833 0.500 CB 1.217 7 residues pruned to eliminate duplicates Z: 10 6.880 1.660 0.888 0.273 0.778 0.556 CB 1.217 11 residues pruned to eliminate duplicates Z: 6 3.319 1.508 0.507 0.343 0.800 0.400 N 0.968 6 residues pruned to eliminate duplicates Z: 6 4.247 1.771 0.123 0.403 1.000 0.600 CB 1.057 Z: 14 9.523 1.713 0.489 0.556 0.769 0.538 N 1.275 14 residues pruned to eliminate duplicates Z: 13 17.089 1.763 0.606 0.691 1.000 0.917 N 1.463 10 residues pruned to eliminate duplicates Z: 13 20.873 1.694 0.834 0.863 1.000 0.917 N 1.423 14 residues pruned to eliminate duplicates Z: 11 16.327 1.807 0.480 0.801 1.000 0.700 N 1.484 11 residues pruned to eliminate duplicates Z: 19 12.546 1.786 0.372 0.526 0.833 0.389 CB 1.411 19 residues pruned to eliminate duplicates Z: 11 12.836 1.881 0.478 0.629 0.900 0.500 CB 1.437 11 residues pruned to eliminate duplicates Z: 12 19.331 1.815 0.653 0.745 1.000 0.727 CB 1.561 12 residues pruned to eliminate duplicates Z: 13 14.000 1.780 0.619 0.621 0.917 0.667 N 1.366 13 residues pruned to eliminate duplicates Z: 15 15.501 1.758 0.596 0.648 1.000 0.786 CB 1.287 16 residues pruned to eliminate duplicates Z: 12 17.957 1.784 0.437 0.894 1.000 0.727 N 1.515 11 residues pruned to eliminate duplicates Z: 11 20.262 1.848 0.661 0.861 1.000 0.700 N 1.534 11 residues pruned to eliminate duplicates Z: 19 11.985 1.952 0.297 0.487 0.778 0.278 CB 1.453 16 residues pruned to eliminate duplicates Z: 6 3.712 1.757 -0.003 0.185 1.000 0.200 N 1.384 Z: 10 11.546 2.039 0.314 0.587 1.000 0.667 CB 1.321 16 residues pruned to eliminate duplicates Z: 9 8.735 2.092 0.507 0.504 0.750 0.625 CB 1.302 11 residues pruned to eliminate duplicates Z: 7 4.893 2.080 0.161 0.727 0.833 0.500 CB 0.809 7 residues pruned to eliminate duplicates Z: 14 10.290 2.058 0.348 0.403 0.692 0.462 CB 1.644 14 residues pruned to eliminate duplicates Z: 21 12.745 1.950 0.431 0.435 0.750 0.500 CB 1.457 17 residues pruned to eliminate duplicates Z: 8 7.726 1.937 0.186 0.567 0.714 0.429 CB 1.667 8 residues pruned to eliminate duplicates Z: 22 15.431 1.892 0.443 0.467 0.810 0.429 N 1.576 23 residues pruned to eliminate duplicates Z: 11 9.885 1.813 0.434 0.498 0.900 0.400 O 1.338 11 residues pruned to eliminate duplicates Z: 23 16.884 1.921 0.309 0.504 0.864 0.455 CB 1.651 20 residues pruned to eliminate duplicates Z: 7 6.256 1.711 0.303 0.502 0.833 0.500 CB 1.372 7 residues pruned to eliminate duplicates Z: 22 17.482 1.964 0.510 0.509 0.905 0.333 CB 1.409 30 residues pruned to eliminate duplicates Z: 7 6.171 1.590 0.343 0.676 0.833 0.167 N 1.204 7 residues pruned to eliminate duplicates Z: 22 18.036 1.996 0.359 0.525 0.952 0.524 CB 1.486 23 residues pruned to eliminate duplicates Z: 7 11.626 1.769 0.777 0.783 1.000 0.333 CB 1.177 8 residues pruned to eliminate duplicates Z: 6 6.195 1.852 0.620 0.773 0.600 0.000 CB 1.209 6 residues pruned to eliminate duplicates Z: 22 16.146 1.967 0.397 0.524 0.857 0.381 CB 1.461 22 residues pruned to eliminate duplicates Z: 9 5.296 1.697 0.572 0.548 0.875 0.500 CB 0.765 9 residues pruned to eliminate duplicates Z: 12 11.974 1.789 0.525 0.614 1.000 0.455 CB 1.187 12 residues pruned to eliminate duplicates Z: 15 7.903 1.796 0.146 0.468 0.857 0.643 CB 1.237 15 residues pruned to eliminate duplicates Z: 11 10.564 1.926 0.303 0.587 0.900 0.400 CB 1.361 11 residues pruned to eliminate duplicates Z: 11 13.025 1.961 0.453 0.583 1.000 0.700 CB 1.335 11 residues pruned to eliminate duplicates Z: 8 16.624 2.016 0.661 0.811 1.000 0.714 CB 1.431 12 residues pruned to eliminate duplicates Z: 12 13.952 1.689 0.606 0.745 1.000 0.545 O 1.245 12 residues pruned to eliminate duplicates Z: 11 10.999 1.924 0.418 0.609 0.900 0.800 CB 1.277 11 residues pruned to eliminate duplicates Z: 15 21.025 1.946 0.696 0.711 0.929 0.786 CB 1.515 11 residues pruned to eliminate duplicates Z: 13 17.135 1.942 0.381 0.757 0.917 0.583 CB 1.601 13 residues pruned to eliminate duplicates Z: 11 10.621 1.922 0.419 0.609 0.800 0.500 N 1.388 11 residues pruned to eliminate duplicates Z: 15 13.607 1.906 0.287 0.657 0.857 0.500 CB 1.495 14 residues pruned to eliminate duplicates Z: 15 17.879 1.888 0.571 0.767 0.857 0.571 CB 1.483 15 residues pruned to eliminate duplicates Z: 7 7.623 2.006 0.160 0.654 0.833 0.500 N 1.390 7 residues pruned to eliminate duplicates Z: 7 4.012 1.734 0.652 0.452 0.500 0.333 CB 1.201 7 residues pruned to eliminate duplicates Z: 10 10.015 1.952 0.529 0.525 0.889 0.444 CB 1.227 10 residues pruned to eliminate duplicates Z: 10 9.757 1.938 0.409 0.590 0.778 0.222 CB 1.404 10 residues pruned to eliminate duplicates Z: 12 9.014 1.830 0.383 0.475 0.818 0.273 CB 1.347 12 residues pruned to eliminate duplicates Z: 10 14.563 1.873 0.619 0.581 1.000 0.444 CB 1.480 10 residues pruned to eliminate duplicates Z: 14 8.078 1.785 0.418 0.392 0.846 0.538 CB 1.172 9 residues pruned to eliminate duplicates Z: 12 14.453 1.734 0.605 0.704 1.000 0.545 CB 1.301 12 residues pruned to eliminate duplicates Z: 11 14.160 1.840 0.660 0.691 0.900 0.400 N 1.367 11 residues pruned to eliminate duplicates Z: 13 12.351 1.835 0.541 0.619 0.833 0.417 CB 1.352 13 residues pruned to eliminate duplicates Z: 18 8.865 1.686 0.384 0.510 0.765 0.353 CB 1.193 18 residues pruned to eliminate duplicates Z: 9 3.464 1.774 0.137 0.120 0.750 0.250 N 1.305 9 residues pruned to eliminate duplicates Z: 14 14.372 1.964 0.366 0.580 0.923 0.615 CB 1.492 14 residues pruned to eliminate duplicates Z: 18 11.734 1.923 0.158 0.487 0.941 0.647 CB 1.376 18 residues pruned to eliminate duplicates Z: 26 15.583 1.936 0.387 0.436 0.880 0.360 CB 1.409 36 residues pruned to eliminate duplicates Z: 11 13.340 2.064 0.253 0.736 1.000 0.600 CB 1.320 11 residues pruned to eliminate duplicates Z: 16 10.455 1.976 0.102 0.493 0.933 0.533 CB 1.338 16 residues pruned to eliminate duplicates Z: 27 13.823 1.864 0.335 0.454 0.923 0.538 CB 1.236 27 residues pruned to eliminate duplicates Z: 18 9.981 1.981 0.063 0.483 0.941 0.471 CB 1.242 18 residues pruned to eliminate duplicates Z: 10 17.123 2.130 0.318 0.844 1.000 0.778 CB 1.513 10 residues pruned to eliminate duplicates Z: 14 10.562 1.973 0.144 0.538 0.923 0.462 CB 1.354 14 residues pruned to eliminate duplicates Z: 9 16.604 2.190 0.465 0.721 1.000 0.625 CB 1.499 9 residues pruned to eliminate duplicates Z: 23 12.914 1.929 0.185 0.430 0.909 0.364 CB 1.425 23 residues pruned to eliminate duplicates Z: 28 15.492 1.914 0.348 0.435 0.889 0.407 CB 1.390 27 residues pruned to eliminate duplicates Z: 6 3.198 1.668 0.384 0.280 0.600 0.000 CB 1.324 6 residues pruned to eliminate duplicates Z: 27 13.136 1.914 0.299 0.393 0.923 0.346 CB 1.257 27 residues pruned to eliminate duplicates Z: 27 12.188 1.906 0.226 0.404 0.846 0.423 CB 1.337 27 residues pruned to eliminate duplicates Z: 14 5.234 1.752 0.091 0.232 0.846 0.308 CB 1.225 14 residues pruned to eliminate duplicates Z: 23 12.652 1.902 0.246 0.507 0.909 0.455 CB 1.242 23 residues pruned to eliminate duplicates Z: 11 7.874 1.815 0.346 0.489 0.900 0.400 CB 1.145 11 residues pruned to eliminate duplicates Z: 8 4.646 1.819 0.484 0.361 0.714 0.429 CB 1.058 8 residues pruned to eliminate duplicates Z: 6 5.203 1.810 0.458 0.498 0.800 0.200 CB 1.104 6 residues pruned to eliminate duplicates Z: 7 7.672 1.821 0.804 0.412 1.000 0.333 CB 1.045 7 residues pruned to eliminate duplicates Z: 8 11.418 1.722 0.567 0.874 1.000 1.000 O 1.164 6 residues pruned to eliminate duplicates Z: 6 11.840 1.880 0.764 0.815 0.800 0.800 O 1.518 6 residues pruned to eliminate duplicates Z: 8 8.107 1.860 0.357 0.581 0.714 0.714 O 1.573 8 residues pruned to eliminate duplicates Z: 8 8.002 1.812 0.538 0.595 0.714 0.429 CB 1.389 8 residues pruned to eliminate duplicates Z: 11 6.785 1.645 0.404 0.343 0.900 0.300 O 1.225 11 residues pruned to eliminate duplicates Z: 9 6.081 1.750 0.616 0.471 0.750 0.250 CB 1.044 15 residues pruned to eliminate duplicates Z: 9 5.378 1.714 0.401 0.447 0.750 0.250 CB 1.115 9 residues pruned to eliminate duplicates Z: 7 5.798 1.878 0.616 0.258 0.667 0.167 N 1.543 7 residues pruned to eliminate duplicates Z: 7 3.611 1.908 0.162 0.226 0.667 0.333 CB 1.373 7 residues pruned to eliminate duplicates Z: 6 3.515 1.980 0.275 0.242 0.800 0.200 CB 1.049 6 residues pruned to eliminate duplicates Z: 7 7.077 1.997 0.215 0.403 1.000 0.667 CB 1.319 7 residues pruned to eliminate duplicates Z: 6 4.730 1.592 0.557 0.459 0.800 0.800 N 1.112 6 residues pruned to eliminate duplicates Z: 6 7.152 1.917 0.737 0.364 0.800 0.400 CB 1.390 11 residues pruned to eliminate duplicates Z: 14 14.646 2.017 0.506 0.737 1.000 0.846 CB 1.081 14 residues pruned to eliminate duplicates Z: 25 17.256 2.022 0.494 0.528 0.917 0.500 CB 1.237 27 residues pruned to eliminate duplicates Z: 17 17.462 1.779 0.565 0.832 1.000 0.750 CB 1.177 17 residues pruned to eliminate duplicates Z: 15 13.868 2.046 0.252 0.582 1.000 0.571 CB 1.338 14 residues pruned to eliminate duplicates Z: 15 17.876 1.959 0.424 0.851 1.000 0.929 CB 1.268 15 residues pruned to eliminate duplicates Z: 16 14.000 2.035 0.240 0.569 1.000 0.467 CB 1.341 16 residues pruned to eliminate duplicates Z: 18 14.778 2.000 0.456 0.625 0.882 0.647 CB 1.240 18 residues pruned to eliminate duplicates Z: 16 18.001 2.035 0.454 0.610 1.000 0.600 CB 1.416 16 residues pruned to eliminate duplicates Z: 18 14.602 1.953 0.555 0.616 0.941 0.647 CB 1.111 18 residues pruned to eliminate duplicates Z: 14 12.973 1.939 0.533 0.638 0.923 0.462 CB 1.153 14 residues pruned to eliminate duplicates Z: 17 14.227 2.041 0.432 0.585 0.938 0.625 CB 1.196 17 residues pruned to eliminate duplicates Z: 18 14.853 2.002 0.516 0.530 0.824 0.412 CB 1.399 18 residues pruned to eliminate duplicates Z: 15 15.870 1.982 0.444 0.602 0.929 0.429 CB 1.448 15 residues pruned to eliminate duplicates Z: 16 11.840 1.904 0.547 0.407 0.800 0.600 CB 1.430 16 residues pruned to eliminate duplicates Z: 26 17.328 2.013 0.570 0.561 0.880 0.560 CB 1.175 25 residues pruned to eliminate duplicates Z: 8 3.834 1.390 0.503 0.537 0.857 0.571 CB 0.781 8 residues pruned to eliminate duplicates Z: 11 12.224 2.062 0.755 0.610 0.900 0.600 CB 1.069 11 residues pruned to eliminate duplicates Z: 11 11.467 2.050 0.670 0.668 1.000 0.700 CB 0.907 11 residues pruned to eliminate duplicates Z: 10 14.418 2.110 0.945 0.642 1.000 0.889 CB 1.026 10 residues pruned to eliminate duplicates Z: 9 15.949 2.146 0.980 0.650 1.000 0.750 CB 1.154 9 residues pruned to eliminate duplicates Z: 27 17.769 1.989 0.718 0.574 0.923 0.808 CB 1.029 27 residues pruned to eliminate duplicates Z: 12 14.426 2.033 0.783 0.608 1.000 0.909 CB 1.083 12 residues pruned to eliminate duplicates Z: 7 12.325 1.838 0.537 0.742 1.000 0.833 CA 1.433 7 residues pruned to eliminate duplicates Z: 9 10.428 1.619 0.646 0.738 1.000 0.625 CB 1.118 7 residues pruned to eliminate duplicates Z: 7 12.798 1.795 0.574 0.798 1.000 0.667 CA 1.426 8 residues pruned to eliminate duplicates Z: 9 8.172 1.685 0.644 0.642 0.750 0.375 CB 1.218 9 residues pruned to eliminate duplicates Z: 9 11.146 1.489 0.646 0.904 1.000 0.875 CB 1.145 9 residues pruned to eliminate duplicates Z: 8 7.566 1.645 0.615 0.634 0.857 0.714 CB 1.108 8 residues pruned to eliminate duplicates Z: 9 10.075 1.588 0.799 0.748 0.875 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 7 6.387 1.767 0.395 0.302 1.000 0.500 CB 1.320 7 residues pruned to eliminate duplicates Z: 18 13.619 1.859 0.421 0.546 0.882 0.471 CB 1.354 18 residues pruned to eliminate duplicates Z: 18 11.545 1.825 0.446 0.494 0.941 0.647 CB 1.134 18 residues pruned to eliminate duplicates Z: 16 10.815 1.834 0.311 0.444 0.933 0.400 CB 1.318 16 residues pruned to eliminate duplicates Z: 16 14.841 1.994 0.583 0.573 0.867 0.467 CB 1.306 29 residues pruned to eliminate duplicates Z: 12 12.388 1.785 0.759 0.694 0.818 0.273 CB 1.217 12 residues pruned to eliminate duplicates Z: 11 13.825 1.997 0.314 0.752 0.900 0.400 CB 1.479 12 residues pruned to eliminate duplicates Z: 11 11.510 1.958 0.377 0.636 0.900 0.400 CB 1.320 11 residues pruned to eliminate duplicates Z: 15 13.213 1.881 0.516 0.636 0.786 0.214 CB 1.389 15 residues pruned to eliminate duplicates Z: 15 13.344 1.887 0.467 0.610 0.929 0.500 CB 1.249 15 residues pruned to eliminate duplicates Z: 19 13.376 1.902 0.331 0.566 0.889 0.444 CB 1.315 19 residues pruned to eliminate duplicates Z: 8 7.229 1.805 0.317 0.508 1.000 0.429 CB 1.141 8 residues pruned to eliminate duplicates Z: 17 16.362 1.953 0.486 0.617 0.938 0.438 CB 1.346 19 residues pruned to eliminate duplicates Z: 7 5.652 1.797 0.015 0.574 1.000 0.333 CB 1.178 7 residues pruned to eliminate duplicates Z: 6 4.383 1.770 0.215 0.410 1.000 0.200 CB 1.001 6 residues pruned to eliminate duplicates Z: 18 11.873 1.876 0.411 0.445 1.000 0.353 CB 1.151 18 residues pruned to eliminate duplicates Z: 7 3.626 1.725 0.031 0.455 0.833 0.167 CB 1.046 7 residues pruned to eliminate duplicates 496 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 7 E: 11 F: 6 G: 7 H: 8 I: 6 J: 8 K: 8 L: 6 M: 6 N: 8 O: 31 P: 7 Q: 10 R: 13 S: 24 T: 16 U: 11 V: 32 W: 12 X: 8 Y: 13 Z: 21 Z: 16 Z: 17 Z: 28 Z: 9 Z: 47 Z: 28 Z: 8 Z: 17 Z: 24 CC for partial structure against native data = 16.90 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.490, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.617, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.617, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4220 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 957 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 15.489 1.986 0.278 0.871 0.917 0.917 CB 1.402 B: 10 16.565 1.954 0.558 0.779 0.889 0.667 N 1.595 C: 8 4.770 1.939 -0.018 0.353 0.857 0.571 CB 1.296 D: 12 11.298 1.973 0.263 0.697 0.727 0.455 N 1.570 12 residues pruned to eliminate duplicates E: 8 2.873 1.849 0.170 0.415 0.571 0.429 CB 0.960 F: 13 12.620 1.781 0.264 0.768 1.000 0.500 CB 1.276 G: 13 8.427 1.650 0.626 0.484 0.833 0.417 CB 1.106 H: 8 11.933 2.107 0.245 0.619 0.857 0.571 CB 1.792 I: 19 13.245 1.963 0.452 0.420 0.833 0.333 CB 1.429 J: 12 14.740 1.877 0.425 0.843 1.000 0.727 O 1.237 13 residues pruned to eliminate duplicates K: 9 12.244 1.732 0.448 0.787 1.000 0.750 N 1.340 L: 7 9.685 1.736 0.819 0.747 0.833 0.667 CB 1.206 M: 16 8.715 1.907 0.483 0.342 0.733 0.467 CB 1.288 13 residues pruned to eliminate duplicates N: 9 12.310 1.886 0.168 0.817 1.000 0.750 N 1.500 8 residues pruned to eliminate duplicates O: 10 5.353 2.000 0.319 0.384 0.778 0.444 CB 0.985 P: 6 11.258 2.067 0.265 0.826 1.000 1.000 CB 1.452 7 0.685 2.151 0.076 0.881 0.833 0.667 CB 0.105 ? Q: 11 13.894 1.797 0.592 0.823 1.000 0.700 CB 1.161 R: 9 5.910 1.954 0.150 0.694 0.875 0.500 CB 0.890 9 residues pruned to eliminate duplicates S: 22 8.807 1.727 0.503 0.274 0.810 0.333 N 1.182 T: 14 5.374 1.647 0.498 0.276 0.538 0.308 N 1.446 U: 7 4.875 1.970 0.050 0.657 0.833 0.667 CB 0.999 V: 7 4.728 1.697 0.306 0.740 0.667 0.333 O 1.053 7 residues pruned to eliminate duplicates W: 15 16.531 1.873 0.496 0.804 1.000 0.786 CB 1.210 13 residues pruned to eliminate duplicates X: 7 7.168 1.965 0.227 0.370 0.833 0.333 N 1.674 7 residues pruned to eliminate duplicates Y: 7 6.619 1.892 0.514 0.237 1.000 0.667 N 1.280 Z: 8 10.314 1.882 0.654 0.598 0.857 0.714 CB 1.331 Z: 9 9.367 1.744 0.390 0.449 1.000 0.500 CB 1.440 9 residues pruned to eliminate duplicates Z: 8 7.138 1.981 0.476 0.514 0.714 0.429 CB 1.274 8 residues pruned to eliminate duplicates 10 0.864 1.607 0.573 0.170 0.333 0.333 CB 0.510 ? Z: 12 12.056 1.692 0.403 0.852 0.909 0.727 O 1.246 Z: 7 2.264 1.743 0.118 0.234 0.500 0.500 N 1.293 Z: 7 4.661 1.663 0.278 0.628 0.667 0.500 CB 1.190 Z: 10 13.257 1.855 0.600 0.761 0.889 0.667 CB 1.328 Z: 13 8.802 1.742 0.472 0.749 0.833 0.583 CB 0.952 13 residues pruned to eliminate duplicates Z: 8 15.738 2.020 0.310 0.809 1.000 0.857 N 1.718 9 residues pruned to eliminate duplicates Z: 19 8.666 1.840 0.196 0.428 0.778 0.333 CB 1.286 Z: 7 7.083 1.667 0.354 0.804 1.000 0.667 CB 0.983 Z: 8 11.111 1.882 0.447 0.825 0.857 0.714 CB 1.358 8 residues pruned to eliminate duplicates Z: 14 16.319 2.097 0.352 0.577 0.923 0.615 N 1.605 12 residues pruned to eliminate duplicates Z: 7 5.105 2.007 -0.095 0.774 1.000 0.833 CB 0.900 7 residues pruned to eliminate duplicates Z: 8 7.831 1.654 0.352 0.648 0.857 0.714 O 1.345 Z: 8 7.440 1.578 1.002 0.846 0.857 0.857 CB 0.772 Z: 29 20.405 2.065 0.422 0.457 0.893 0.536 N 1.537 30 residues pruned to eliminate duplicates Z: 6 5.992 1.895 0.063 0.754 0.800 0.800 CB 1.325 Z: 7 9.969 1.914 0.441 0.684 0.833 0.833 CB 1.496 5 residues pruned to eliminate duplicates Z: 10 6.058 1.875 0.115 0.228 0.889 0.222 CB 1.493 Z: 6 3.708 1.894 -0.080 0.319 0.800 0.600 CB 1.453 Z: 14 7.891 1.770 0.344 0.680 0.923 0.692 CB 0.845 Z: 8 7.076 1.726 0.172 0.574 1.000 0.571 CB 1.231 Z: 10 6.965 1.932 0.539 0.335 0.778 0.333 CB 1.202 Z: 16 9.735 1.696 0.242 0.598 0.867 0.400 CB 1.253 9 residues pruned to eliminate duplicates Z: 10 5.858 1.626 0.465 0.334 0.778 0.333 O 1.263 Z: 9 10.474 1.813 0.410 0.810 0.750 0.375 CB 1.474 9 residues pruned to eliminate duplicates Z: 10 3.813 1.694 0.044 0.190 0.778 0.556 CB 1.340 Z: 10 9.076 1.779 -0.003 0.828 0.889 0.556 CB 1.444 10 residues pruned to eliminate duplicates Z: 11 8.791 2.016 0.589 0.418 0.800 0.600 CB 1.182 Z: 15 8.140 1.847 0.624 0.352 0.714 0.429 CB 1.192 10 residues pruned to eliminate duplicates Z: 9 4.145 1.749 0.316 0.220 0.625 0.250 CB 1.415 Z: 7 5.292 1.720 0.624 0.884 0.833 0.667 CB 0.670 Z: 8 4.002 1.676 0.053 0.442 0.857 0.286 CB 1.062 8 residues pruned to eliminate duplicates Z: 7 4.487 1.844 -0.167 0.354 1.000 0.500 O 1.396 6 residues pruned to eliminate duplicates Z: 10 5.490 1.796 -0.160 0.460 1.000 0.667 CB 1.264 6 residues pruned to eliminate duplicates Z: 11 5.348 1.630 0.313 0.356 0.800 0.500 CB 1.154 Z: 9 8.958 1.949 0.628 0.529 0.750 0.750 CB 1.294 Z: 10 14.621 1.909 0.696 0.715 0.889 0.556 N 1.394 13 residues pruned to eliminate duplicates Z: 8 4.833 1.939 0.532 0.553 0.571 0.429 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 4.863 1.461 0.601 0.552 0.714 0.429 CB 1.045 Z: 8 5.245 1.850 0.411 0.294 0.857 0.429 N 1.116 Z: 7 6.661 1.846 0.308 0.827 1.000 0.833 CB 0.849 6 1.503 1.702 0.440 0.300 0.400 0.400 CB 0.857 ? Z: 6 2.007 1.474 0.719 0.749 0.600 0.600 CB 0.473 7 1.230 1.594 -0.039 0.390 0.667 0.333 N 0.553 ? 7 1.538 1.533 0.037 0.271 0.667 0.333 CB 0.768 ? Z: 10 14.617 1.785 0.546 0.795 1.000 0.556 CB 1.364 10 residues pruned to eliminate duplicates Z: 8 3.698 1.583 0.107 0.489 0.714 0.571 N 1.129 Z: 10 3.247 1.656 0.280 0.308 0.556 0.333 CB 1.138 Z: 7 3.707 1.706 0.188 0.313 0.833 0.833 CB 1.102 Z: 7 5.183 1.490 0.748 0.357 0.833 0.500 CB 1.137 Z: 7 6.087 1.852 -0.037 0.697 0.833 0.667 CB 1.396 7 residues pruned to eliminate duplicates Z: 8 5.386 1.479 0.289 0.394 1.000 0.571 CA 1.194 Z: 10 7.404 1.779 0.524 0.526 0.778 0.778 CB 1.141 11 residues pruned to eliminate duplicates Z: 6 2.871 1.681 0.086 0.677 0.600 0.600 CB 0.996 6 residues pruned to eliminate duplicates Z: 7 12.142 2.138 0.277 0.797 1.000 0.833 CB 1.400 8 residues pruned to eliminate duplicates Z: 8 12.215 1.859 0.200 0.820 1.000 0.857 N 1.568 23 residues pruned to eliminate duplicates Z: 8 11.986 1.998 0.542 0.618 0.857 0.571 CB 1.535 8 residues pruned to eliminate duplicates Z: 8 7.073 1.752 0.097 0.660 1.000 0.571 N 1.200 9 residues pruned to eliminate duplicates Z: 7 7.285 1.710 0.344 0.496 0.833 0.333 O 1.560 Z: 12 3.833 1.831 0.487 0.530 0.636 0.455 CB 0.648 Z: 6 7.909 1.635 0.520 0.701 1.000 0.600 CB 1.184 Z: 13 8.816 1.851 0.525 0.414 0.917 0.667 CB 1.076 10 residues pruned to eliminate duplicates Z: 18 11.198 1.602 0.243 0.870 0.941 0.824 CB 1.058 Z: 6 5.588 1.705 0.337 0.751 0.600 0.600 CB 1.461 Z: 8 4.255 1.871 0.051 0.323 0.857 0.429 CB 1.159 Z: 8 6.514 1.904 0.062 0.551 1.000 0.714 CB 1.158 Z: 9 3.255 1.473 0.251 0.292 0.625 0.250 N 1.262 Z: 11 6.199 1.813 0.151 0.379 0.800 0.500 O 1.337 Z: 10 3.606 1.602 0.524 0.786 0.556 0.444 CB 0.689 Z: 7 5.693 1.774 0.517 0.636 0.667 0.333 CB 1.140 Z: 6 3.815 1.280 1.031 0.767 1.000 0.600 CB 0.518 Z: 8 5.321 1.720 0.320 0.624 0.714 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 6 3.504 1.370 0.381 0.588 0.800 0.600 CB 0.951 Z: 8 2.969 1.557 0.147 0.255 0.714 0.429 CB 1.165 Z: 7 3.130 1.565 0.551 0.410 0.500 0.500 N 1.157 3 residues pruned to eliminate duplicates Z: 6 4.442 1.548 0.689 0.287 0.800 0.600 CB 1.207 Z: 7 5.696 1.610 0.448 0.517 0.833 0.333 N 1.178 Z: 8 4.032 1.774 -0.042 0.569 1.000 0.571 CB 0.839 Z: 8 11.150 1.783 0.562 0.818 0.857 0.714 O 1.339 8 residues pruned to eliminate duplicates Z: 10 8.126 1.721 0.956 0.354 0.778 0.556 N 1.211 Z: 7 13.756 2.002 0.830 0.693 0.833 0.333 N 1.541 7 residues pruned to eliminate duplicates Z: 12 11.990 1.688 0.613 0.740 0.909 0.636 CB 1.178 12 residues pruned to eliminate duplicates Z: 15 7.869 1.762 0.619 0.611 0.714 0.429 CB 0.928 15 residues pruned to eliminate duplicates Z: 10 6.125 1.836 0.448 0.617 0.778 0.667 CB 0.884 10 residues pruned to eliminate duplicates Z: 24 19.448 2.073 0.270 0.517 1.000 0.478 CB 1.515 24 residues pruned to eliminate duplicates Z: 13 7.443 1.703 0.206 0.795 0.833 0.333 CB 0.970 13 residues pruned to eliminate duplicates Z: 6 2.608 1.836 -0.232 0.818 1.000 0.800 CB 0.628 Z: 7 9.888 1.927 0.349 0.615 0.833 0.667 CB 1.671 7 residues pruned to eliminate duplicates Z: 8 4.119 1.797 -0.038 0.448 0.857 0.571 CB 1.108 Z: 10 8.625 1.874 0.369 0.346 1.000 0.333 N 1.325 10 residues pruned to eliminate duplicates Z: 7 2.434 1.721 0.151 0.376 0.833 0.500 CB 0.687 6 residues pruned to eliminate duplicates Z: 6 5.132 1.721 0.513 0.649 0.800 0.600 CB 0.958 Z: 10 14.537 2.005 0.509 0.556 0.889 0.556 N 1.706 9 residues pruned to eliminate duplicates 7 1.870 1.512 0.744 0.387 0.667 0.333 CB 0.489 ? Z: 9 3.103 1.582 0.560 0.227 0.625 0.250 CB 0.978 Z: 9 4.386 1.660 0.554 0.680 0.875 0.875 CB 0.582 Z: 9 6.651 1.551 0.792 0.575 0.750 0.250 CB 1.049 Z: 31 14.152 1.773 0.593 0.530 0.867 0.533 CB 1.025 16 residues pruned to eliminate duplicates Z: 8 5.625 1.662 0.150 0.778 0.857 0.857 CB 1.016 6 residues pruned to eliminate duplicates Z: 7 6.752 1.931 0.389 0.482 0.833 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 7 8.653 1.984 0.248 0.665 0.833 0.667 CB 1.469 6 residues pruned to eliminate duplicates Z: 6 2.323 1.643 0.074 0.306 0.600 0.400 N 1.219 6 residues pruned to eliminate duplicates Z: 8 3.872 1.769 0.591 0.399 0.571 0.286 CB 1.012 8 residues pruned to eliminate duplicates Z: 10 6.724 1.870 0.042 0.339 1.000 0.222 N 1.372 10 residues pruned to eliminate duplicates Z: 7 4.284 1.778 0.454 0.590 0.667 0.333 CB 0.931 Z: 9 5.081 1.836 0.138 0.623 0.625 0.250 N 1.225 9 residues pruned to eliminate duplicates Z: 6 3.683 1.416 0.889 0.361 1.000 0.600 CB 0.715 Z: 8 6.392 1.449 0.426 0.579 1.000 0.429 CB 1.084 Z: 10 11.225 1.795 0.322 0.810 0.889 0.889 CB 1.355 Z: 8 4.764 1.915 -0.007 0.529 0.714 0.571 CB 1.288 7 residues pruned to eliminate duplicates Z: 7 4.499 1.464 0.520 0.407 1.000 0.667 CB 0.909 Z: 7 2.399 1.577 -0.029 0.278 0.667 0.333 C 1.233 Z: 11 7.897 1.911 0.741 0.580 0.900 0.700 CB 0.772 9 residues pruned to eliminate duplicates Z: 11 2.536 1.914 -0.102 0.179 0.700 0.400 CB 0.982 7 1.833 1.524 -0.065 0.286 0.833 0.500 N 0.802 ? Z: 9 6.915 1.500 0.606 0.411 1.000 0.500 CB 1.114 Z: 6 3.811 1.760 0.448 0.360 0.800 0.600 CB 0.972 Z: 15 8.870 1.927 0.398 0.371 0.786 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 6 7.288 1.482 0.616 0.687 1.000 0.400 CB 1.146 6 residues pruned to eliminate duplicates Z: 11 18.749 1.874 0.488 0.870 1.000 0.800 CB 1.551 20 residues pruned to eliminate duplicates 7 1.699 1.485 -0.080 0.521 0.833 0.500 CB 0.597 ? Z: 8 11.816 1.729 0.490 0.796 1.000 0.857 O 1.338 8 residues pruned to eliminate duplicates Z: 12 5.677 1.623 0.168 0.514 0.818 0.455 CB 1.088 Z: 11 3.544 1.312 0.175 0.293 0.900 0.600 N 1.019 Z: 6 9.108 1.537 1.350 0.794 0.800 0.600 CB 1.089 Z: 7 3.837 1.764 0.663 0.694 0.833 0.500 CB 0.537 Z: 6 8.044 1.962 0.087 0.712 1.000 0.800 CB 1.391 6 residues pruned to eliminate duplicates Z: 7 4.689 1.762 -0.063 0.488 1.000 0.500 CB 1.174 Z: 13 8.419 1.826 0.421 0.497 0.750 0.333 CB 1.252 13 residues pruned to eliminate duplicates Z: 12 7.956 1.740 0.495 0.418 0.909 0.545 CB 1.105 14 residues pruned to eliminate duplicates Z: 23 10.328 1.637 0.524 0.525 0.818 0.455 CB 1.052 21 residues pruned to eliminate duplicates Z: 12 13.112 1.537 0.672 0.882 1.000 0.909 CB 1.114 12 residues pruned to eliminate duplicates Z: 10 8.014 1.761 0.074 0.627 1.000 1.000 CB 1.253 10 residues pruned to eliminate duplicates Z: 7 4.094 1.577 0.654 0.706 0.667 0.667 CB 0.797 Z: 9 2.506 1.457 0.383 0.231 0.875 0.250 CB 0.687 Z: 13 4.623 1.560 0.458 0.698 0.750 0.500 CB 0.653 Z: 7 3.514 1.446 0.298 0.340 0.833 0.500 CB 1.091 Z: 10 4.630 1.645 0.624 0.346 0.667 0.222 CB 1.024 7 residues pruned to eliminate duplicates Z: 10 7.615 1.753 0.367 0.579 1.000 0.444 CB 0.981 Z: 11 10.970 1.788 0.751 0.771 0.900 0.400 CB 0.969 11 residues pruned to eliminate duplicates Z: 9 5.548 1.931 0.801 0.741 0.875 0.625 CB 0.520 8 residues pruned to eliminate duplicates Z: 6 4.918 1.926 0.289 0.299 1.000 0.600 N 1.109 Z: 6 3.236 1.535 0.200 0.482 0.800 0.200 N 1.000 Z: 11 13.179 1.687 0.562 0.781 1.000 1.000 CB 1.235 11 residues pruned to eliminate duplicates Z: 9 2.083 1.257 0.622 0.166 0.625 0.250 CB 0.868 5 residues pruned to eliminate duplicates Z: 7 7.819 1.634 0.234 0.862 1.000 0.667 CB 1.163 Z: 7 10.295 1.645 0.507 0.830 1.000 0.667 CB 1.275 7 residues pruned to eliminate duplicates Z: 8 4.686 1.638 0.031 0.456 1.000 0.714 CB 1.097 6 residues pruned to eliminate duplicates Z: 7 2.214 1.296 0.897 0.285 0.667 0.333 CB 0.702 Z: 10 13.774 2.053 0.217 0.822 0.889 0.778 N 1.564 10 residues pruned to eliminate duplicates Z: 28 14.505 2.026 0.416 0.369 0.741 0.407 CB 1.511 28 residues pruned to eliminate duplicates Z: 9 4.521 1.639 0.709 0.374 0.500 0.500 N 1.305 Z: 11 5.650 1.415 0.434 0.605 0.800 0.500 N 0.996 Z: 22 7.380 1.734 0.314 0.321 0.667 0.381 CB 1.291 28 residues pruned to eliminate duplicates Z: 7 6.794 1.848 0.880 0.418 0.833 0.333 CB 1.044 6 residues pruned to eliminate duplicates Z: 7 4.571 1.724 0.265 0.811 1.000 0.833 CB 0.653 7 residues pruned to eliminate duplicates Z: 7 2.842 1.612 0.112 0.328 0.667 0.333 CB 1.173 Z: 13 11.306 1.759 0.483 0.555 1.000 0.583 CB 1.186 11 residues pruned to eliminate duplicates Z: 7 3.160 1.295 0.417 0.390 0.833 0.333 N 0.948 Z: 6 2.126 1.402 0.361 0.320 0.600 0.600 N 1.014 Z: 8 8.992 1.713 0.175 0.887 1.000 1.000 O 1.217 8 residues pruned to eliminate duplicates Z: 6 6.961 1.784 0.528 0.467 0.800 0.800 CB 1.477 Z: 8 4.840 1.564 0.278 0.626 0.714 0.571 CB 1.138 Z: 8 4.327 1.599 0.296 0.713 0.857 0.571 CB 0.759 6 residues pruned to eliminate duplicates Z: 14 13.496 1.868 0.362 0.783 0.846 0.692 CB 1.356 11 residues pruned to eliminate duplicates Z: 12 11.314 1.818 0.637 0.706 0.727 0.364 CB 1.308 12 residues pruned to eliminate duplicates Z: 6 2.045 1.480 0.138 0.100 0.800 0.400 N 1.132 Z: 9 5.739 1.915 0.443 0.473 0.750 0.500 CB 1.006 9 residues pruned to eliminate duplicates Z: 13 5.729 1.802 0.433 0.212 0.667 0.333 CB 1.348 Z: 9 3.596 1.488 0.103 0.398 0.875 0.500 CB 0.985 6 1.791 1.357 0.048 0.359 0.800 0.400 N 0.820 ? Z: 9 8.651 1.642 0.616 0.484 0.875 0.500 N 1.338 Z: 6 4.746 1.541 0.136 0.652 1.000 0.600 N 1.053 Z: 6 7.139 1.689 0.751 0.507 1.000 0.400 CB 1.071 8 residues pruned to eliminate duplicates Z: 7 5.866 1.642 0.358 0.715 1.000 0.667 CB 0.884 Z: 6 4.616 1.886 -0.198 0.829 1.000 0.800 CB 1.026 Z: 9 9.147 2.064 0.175 0.492 0.875 0.500 CB 1.537 9 residues pruned to eliminate duplicates Z: 10 12.314 1.838 0.347 0.777 0.889 0.889 O 1.461 10 residues pruned to eliminate duplicates Z: 10 2.052 1.451 -0.152 0.270 0.778 0.667 CB 0.928 6 1.477 1.647 -0.166 0.648 0.800 0.600 CB 0.524 ? Z: 7 3.666 1.606 0.249 0.595 0.833 0.833 CB 0.818 7 residues pruned to eliminate duplicates Z: 8 8.558 1.915 0.024 0.678 1.000 0.714 O 1.401 6 residues pruned to eliminate duplicates Z: 11 11.037 1.775 0.293 0.739 0.900 0.800 CB 1.364 10 residues pruned to eliminate duplicates Z: 6 2.527 1.504 0.650 0.300 0.600 0.600 CB 0.949 Z: 11 11.131 1.849 0.423 0.608 0.900 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 8 3.981 1.706 0.114 0.458 0.714 0.429 CB 1.157 5 residues pruned to eliminate duplicates Z: 9 4.862 1.597 0.173 0.617 0.750 0.750 CB 1.095 9 residues pruned to eliminate duplicates Z: 11 7.690 1.709 0.461 0.507 0.900 0.400 N 1.074 11 residues pruned to eliminate duplicates Z: 6 2.479 1.453 0.433 0.461 0.600 0.600 CB 0.924 Z: 16 8.942 1.732 0.339 0.454 0.800 0.333 CB 1.305 3 residues pruned to eliminate duplicates Z: 17 11.719 1.749 0.424 0.426 0.938 0.562 CB 1.355 17 residues pruned to eliminate duplicates Z: 7 7.657 1.727 0.447 0.769 1.000 0.667 CB 0.986 Z: 10 12.640 1.830 0.544 0.610 0.889 0.667 O 1.512 23 residues pruned to eliminate duplicates Z: 11 5.591 1.542 0.475 0.430 0.800 0.600 CB 1.045 Z: 8 6.230 1.758 0.451 0.619 0.857 0.857 CB 0.963 Z: 23 12.512 1.930 0.479 0.406 0.773 0.409 CB 1.335 23 residues pruned to eliminate duplicates Z: 6 4.567 1.985 -0.196 0.554 1.000 0.800 CB 1.215 Z: 6 6.872 1.452 0.739 0.805 1.000 0.600 O 0.933 Z: 22 11.560 1.813 0.338 0.375 0.857 0.381 CB 1.387 22 residues pruned to eliminate duplicates Z: 7 2.259 1.195 0.417 0.249 0.833 0.333 N 0.872 Z: 7 2.335 1.447 0.413 0.166 0.667 0.167 O 1.051 Z: 8 2.421 1.710 0.236 0.350 0.857 0.429 CB 0.594 Z: 8 5.201 1.617 0.199 0.590 0.714 0.286 CB 1.303 8 residues pruned to eliminate duplicates Z: 9 11.750 1.936 0.577 0.565 0.875 0.625 CB 1.461 8 residues pruned to eliminate duplicates Z: 7 3.998 1.597 0.380 0.521 0.833 0.333 CB 0.870 Z: 6 4.813 1.483 0.693 0.736 0.800 0.600 N 0.866 Z: 13 4.446 1.705 0.148 0.162 0.917 0.250 CB 1.081 6 1.795 1.569 -0.185 0.350 0.800 0.400 O 0.923 ? Z: 18 7.857 1.881 0.370 0.281 0.765 0.471 CB 1.239 18 residues pruned to eliminate duplicates Z: 17 14.538 1.800 0.712 0.775 0.812 0.625 CB 1.139 19 residues pruned to eliminate duplicates Z: 7 5.169 1.727 0.307 0.525 0.833 0.500 CB 1.095 6 residues pruned to eliminate duplicates Z: 9 11.207 1.902 0.520 0.724 1.000 0.750 CB 1.120 10 residues pruned to eliminate duplicates Z: 6 2.505 1.416 0.248 0.380 0.600 0.400 CA 1.201 Z: 15 6.009 1.721 0.245 0.350 0.714 0.357 CB 1.234 Z: 6 2.557 1.362 0.347 0.609 1.000 0.600 CB 0.562 Z: 7 7.369 1.640 0.933 0.566 0.833 0.667 CB 1.068 Z: 10 5.549 1.713 0.348 0.551 0.778 0.444 CB 0.980 18 residues pruned to eliminate duplicates Z: 12 6.162 1.714 0.224 0.742 0.636 0.273 CB 1.121 12 residues pruned to eliminate duplicates Z: 6 3.051 1.696 0.612 0.393 0.600 0.400 CB 0.931 Z: 13 8.614 1.722 0.168 0.755 1.000 0.917 CB 0.985 13 residues pruned to eliminate duplicates Z: 14 7.500 1.867 0.479 0.406 0.923 0.462 CB 0.901 Z: 6 4.880 1.742 0.214 0.650 1.000 0.600 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 3.994 1.738 0.120 0.459 0.800 0.800 CB 1.196 Z: 11 14.428 1.765 0.512 0.853 1.000 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 7 2.130 1.451 0.567 0.639 0.500 0.167 O 0.672 7 residues pruned to eliminate duplicates 7 0.828 1.512 -0.192 0.193 0.500 0.333 N 0.798 ? Z: 6 6.533 1.722 0.551 0.506 0.800 0.200 CB 1.360 Z: 11 6.202 1.398 0.373 0.642 1.000 0.900 N 0.894 Z: 11 8.078 1.773 0.141 0.660 0.900 0.600 CB 1.209 9 residues pruned to eliminate duplicates Z: 15 11.402 1.927 0.366 0.463 0.786 0.500 CB 1.531 15 residues pruned to eliminate duplicates 6 1.763 1.198 0.619 0.431 0.800 0.800 CB 0.546 ? Z: 6 3.856 1.480 0.645 0.342 0.800 0.600 CB 1.052 Z: 9 4.368 1.444 0.437 0.396 0.750 0.500 CB 1.107 9 residues pruned to eliminate duplicates 6 1.509 1.434 0.168 0.458 0.800 0.600 CB 0.526 ? Z: 7 2.691 1.326 0.159 0.459 0.667 0.333 N 1.118 Z: 6 2.103 1.694 -0.142 0.577 0.800 0.200 CB 0.751 Z: 18 4.525 1.425 0.476 0.387 0.824 0.471 CB 0.714 18 residues pruned to eliminate duplicates Z: 8 6.033 1.332 0.848 0.715 0.714 0.571 N 1.068 Z: 10 4.728 1.618 0.551 0.478 0.778 0.444 CB 0.825 Z: 6 8.268 1.868 0.267 0.703 1.000 0.800 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 3.643 1.511 0.276 0.464 0.571 0.429 CB 1.297 6 residues pruned to eliminate duplicates Z: 7 4.778 1.812 0.124 0.678 0.833 0.667 CB 0.976 7 residues pruned to eliminate duplicates Z: 6 3.928 1.745 0.074 0.410 0.800 0.400 O 1.287 6 residues pruned to eliminate duplicates Z: 7 4.114 1.718 0.407 0.380 0.833 0.500 CB 0.948 6 residues pruned to eliminate duplicates 8 1.823 1.296 0.175 0.208 0.857 0.429 N 0.746 ? Z: 7 2.289 1.358 0.383 0.246 0.667 0.167 CB 1.001 Z: 13 4.875 1.576 0.196 0.298 0.833 0.417 N 1.123 13 residues pruned to eliminate duplicates Z: 6 3.457 1.605 -0.054 0.469 1.000 0.400 CB 1.051 Z: 7 5.615 1.753 0.354 0.529 0.667 0.667 N 1.409 15 residues pruned to eliminate duplicates Z: 7 2.291 1.575 0.184 0.117 0.833 0.833 CB 0.976 6 residues pruned to eliminate duplicates Z: 8 2.780 1.404 0.234 0.212 1.000 0.571 CB 0.851 Z: 7 5.012 1.509 0.291 0.474 0.833 0.500 N 1.293 Z: 9 5.545 2.100 0.163 0.459 0.750 0.500 CB 1.117 Z: 10 5.476 1.683 0.545 0.435 0.667 0.333 N 1.127 10 residues pruned to eliminate duplicates Z: 7 3.335 1.828 0.108 0.439 0.833 0.667 CB 0.859 7 residues pruned to eliminate duplicates Z: 9 6.406 1.676 0.541 0.728 0.750 0.375 CB 0.952 Z: 10 7.905 1.884 -0.081 0.565 0.889 0.222 CB 1.607 10 residues pruned to eliminate duplicates Z: 9 6.415 1.644 0.339 0.299 1.000 0.750 CB 1.289 9 residues pruned to eliminate duplicates Z: 10 6.017 1.709 0.572 0.417 0.667 0.333 N 1.221 9 residues pruned to eliminate duplicates 6 1.597 1.192 0.366 0.300 0.600 0.400 N 0.914 ? Z: 8 3.683 1.398 0.639 0.210 0.714 0.286 N 1.198 Z: 12 7.313 1.594 0.254 0.808 0.909 0.455 CB 0.928 8 residues pruned to eliminate duplicates Z: 10 5.444 1.674 0.419 0.467 0.667 0.222 CB 1.185 Z: 14 3.006 1.325 0.262 0.255 0.692 0.308 O 0.955 Z: 6 2.370 1.514 -0.099 0.299 0.800 0.600 CB 1.217 5 residues pruned to eliminate duplicates 6 1.928 1.336 -0.069 0.298 0.800 0.800 O 1.085 ? Z: 7 2.494 1.272 0.583 0.382 0.833 0.500 CB 0.688 Z: 8 4.008 1.648 0.243 0.233 0.714 0.286 CB 1.412 7 1.900 1.359 0.333 0.345 0.667 0.333 CB 0.760 ? 7 1.949 1.514 0.030 0.091 0.667 0.500 CA 1.294 ? Z: 8 5.827 1.777 0.243 0.443 0.857 0.429 CB 1.234 7 residues pruned to eliminate duplicates Z: 7 4.242 1.801 0.066 0.658 0.500 0.333 N 1.558 7 residues pruned to eliminate duplicates Z: 13 2.275 1.381 0.119 0.183 0.667 0.500 CB 0.933 Z: 11 3.106 1.699 0.590 0.315 0.500 0.300 CB 0.892 Z: 11 10.061 1.845 0.479 0.444 0.900 0.600 CB 1.372 9 residues pruned to eliminate duplicates Z: 7 5.000 1.763 0.299 0.764 1.000 0.667 CB 0.705 7 residues pruned to eliminate duplicates Z: 16 10.851 1.971 0.373 0.498 0.800 0.467 CB 1.297 27 residues pruned to eliminate duplicates Z: 7 5.119 1.666 0.459 0.646 0.833 0.333 CB 0.900 7 residues pruned to eliminate duplicates Z: 7 2.845 1.343 0.210 0.437 0.667 0.333 CB 1.144 6 1.992 1.417 0.457 0.323 0.800 0.400 CB 0.655 ? Using tripeptides from previous cycle as seeds Z: 6 10.249 2.219 -0.027 0.855 1.000 1.000 CB 1.566 6 residues pruned to eliminate duplicates Z: 8 6.539 1.994 0.199 0.592 0.857 0.571 CB 1.104 8 residues pruned to eliminate duplicates Z: 9 6.571 1.843 0.249 0.605 0.750 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 6 11.961 2.122 0.439 0.666 1.000 0.600 CB 1.502 6 residues pruned to eliminate duplicates Z: 6 2.592 1.327 0.264 0.393 0.800 0.600 CB 0.967 6 residues pruned to eliminate duplicates Z: 6 4.072 1.519 0.366 0.590 0.800 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 6 5.824 1.494 0.222 0.672 1.000 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 11 4.477 1.514 0.264 0.319 0.800 0.500 N 1.130 11 residues pruned to eliminate duplicates Z: 7 13.630 2.067 0.760 0.670 0.833 0.833 CB 1.569 7 residues pruned to eliminate duplicates Z: 10 7.787 1.861 0.743 0.396 0.667 0.556 CB 1.339 10 residues pruned to eliminate duplicates Z: 7 12.429 1.999 0.774 0.550 0.833 0.833 CB 1.636 7 residues pruned to eliminate duplicates Z: 9 9.437 1.787 0.461 0.541 0.875 0.375 O 1.402 9 residues pruned to eliminate duplicates Z: 6 19.039 2.118 0.728 0.832 1.000 1.000 CB 1.747 9 residues pruned to eliminate duplicates 6 1.015 1.432 0.517 0.741 1.000 0.600 CB 0.168 ? Z: 11 6.804 1.807 0.474 0.760 0.800 0.500 CB 0.802 17 residues pruned to eliminate duplicates Z: 10 5.211 1.828 0.272 0.701 0.778 0.556 CB 0.800 10 residues pruned to eliminate duplicates Z: 8 7.925 1.908 0.616 0.600 0.714 0.714 CB 1.237 8 residues pruned to eliminate duplicates Z: 8 13.401 1.985 0.804 0.678 0.857 0.429 CB 1.401 12 residues pruned to eliminate duplicates Z: 11 4.861 1.516 0.422 0.777 0.900 0.700 CB 0.620 11 residues pruned to eliminate duplicates Z: 7 4.058 2.064 -0.087 0.401 0.833 0.833 CB 1.171 Z: 8 10.448 1.577 0.846 0.612 1.000 0.571 CB 1.220 Z: 8 12.544 1.918 0.648 0.709 1.000 0.857 CB 1.240 Z: 8 2.738 1.288 0.243 0.443 1.000 0.714 N 0.686 Z: 6 3.564 1.561 0.225 0.332 0.800 0.200 C 1.252 Z: 6 4.538 1.430 0.415 0.644 1.000 0.400 N 0.877 Z: 7 5.356 1.562 0.427 0.448 0.833 0.333 CB 1.242 Z: 7 4.951 1.319 0.585 0.536 1.000 0.833 CA 0.933 14 residues pruned to eliminate duplicates Z: 6 3.090 1.581 0.235 0.260 0.800 0.000 N 1.163 6 residues pruned to eliminate duplicates Z: 7 6.702 1.705 0.505 0.382 1.000 0.833 CA 1.209 7 residues pruned to eliminate duplicates Z: 31 14.515 1.960 0.334 0.382 0.833 0.433 CB 1.379 31 residues pruned to eliminate duplicates Z: 18 16.170 2.079 0.431 0.411 0.941 0.412 N 1.537 18 residues pruned to eliminate duplicates Z: 21 20.534 2.071 0.442 0.510 0.900 0.400 CB 1.691 21 residues pruned to eliminate duplicates Z: 7 14.308 2.040 0.478 0.802 1.000 0.833 O 1.488 7 residues pruned to eliminate duplicates Z: 20 16.020 2.075 0.383 0.419 0.947 0.421 N 1.471 20 residues pruned to eliminate duplicates Z: 29 23.174 2.088 0.432 0.418 0.964 0.464 N 1.655 29 residues pruned to eliminate duplicates Z: 29 24.560 2.090 0.457 0.495 0.964 0.571 CB 1.588 30 residues pruned to eliminate duplicates Z: 6 3.348 1.535 0.103 0.459 1.000 0.200 N 0.922 6 residues pruned to eliminate duplicates Z: 20 16.102 2.103 0.196 0.471 0.947 0.526 CB 1.596 20 residues pruned to eliminate duplicates Z: 21 16.992 2.011 0.304 0.464 0.950 0.500 CB 1.582 21 residues pruned to eliminate duplicates Z: 27 16.837 2.048 0.304 0.405 0.885 0.385 CB 1.545 27 residues pruned to eliminate duplicates Z: 9 7.876 1.874 0.274 0.367 1.000 0.875 N 1.345 9 residues pruned to eliminate duplicates Z: 17 14.862 1.948 0.360 0.446 1.000 0.750 CB 1.481 17 residues pruned to eliminate duplicates Z: 16 11.810 1.974 0.476 0.420 0.867 0.667 CB 1.313 16 residues pruned to eliminate duplicates Z: 9 12.653 2.080 0.309 0.539 1.000 0.875 CB 1.582 9 residues pruned to eliminate duplicates Z: 29 15.818 1.990 0.497 0.411 0.750 0.429 CB 1.468 29 residues pruned to eliminate duplicates Z: 28 22.908 2.089 0.412 0.484 0.963 0.519 N 1.578 28 residues pruned to eliminate duplicates Z: 28 14.187 2.007 0.492 0.349 0.704 0.296 CB 1.527 28 residues pruned to eliminate duplicates Z: 9 11.380 2.154 0.378 0.555 0.875 0.500 CB 1.468 9 residues pruned to eliminate duplicates Z: 9 8.311 2.111 0.123 0.498 0.875 0.500 CB 1.418 9 residues pruned to eliminate duplicates Z: 8 6.639 1.869 0.362 0.390 1.000 0.286 CB 1.108 9 residues pruned to eliminate duplicates Z: 6 2.888 1.588 0.250 0.221 0.800 0.000 N 1.128 6 residues pruned to eliminate duplicates Z: 6 9.114 2.131 0.278 0.361 1.000 0.400 N 1.737 8 residues pruned to eliminate duplicates Z: 6 5.514 1.456 0.929 0.394 1.000 0.600 CB 0.982 6 residues pruned to eliminate duplicates Z: 8 2.115 1.566 0.374 0.154 1.000 0.429 CB 0.568 8 residues pruned to eliminate duplicates Z: 8 7.954 1.520 0.656 0.593 0.857 0.857 CB 1.275 8 residues pruned to eliminate duplicates Z: 10 10.838 1.994 0.226 0.640 0.889 0.444 N 1.458 8 residues pruned to eliminate duplicates Z: 8 13.486 1.753 0.715 0.795 1.000 0.714 CB 1.309 9 residues pruned to eliminate duplicates Z: 8 7.581 1.785 0.331 0.648 0.857 0.286 CB 1.226 8 residues pruned to eliminate duplicates Z: 13 9.750 1.910 0.368 0.512 0.917 0.417 CB 1.161 13 residues pruned to eliminate duplicates Z: 11 8.803 1.962 0.287 0.545 1.000 0.500 CB 1.055 11 residues pruned to eliminate duplicates Z: 11 9.724 1.978 0.483 0.636 0.900 0.300 CB 1.025 11 residues pruned to eliminate duplicates Z: 10 9.657 1.949 0.392 0.567 0.889 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 10 10.319 2.027 0.095 0.585 1.000 0.556 CB 1.429 10 residues pruned to eliminate duplicates Z: 9 8.857 2.036 0.229 0.509 0.875 0.500 CB 1.417 9 residues pruned to eliminate duplicates Z: 12 8.147 1.919 0.297 0.490 0.818 0.455 CB 1.219 12 residues pruned to eliminate duplicates Z: 8 3.780 1.865 0.346 0.159 0.714 0.286 N 1.208 7 residues pruned to eliminate duplicates Z: 11 8.493 1.700 0.840 0.469 0.700 0.500 O 1.267 27 residues pruned to eliminate duplicates Z: 13 12.590 1.951 0.322 0.754 0.917 0.667 CB 1.226 12 residues pruned to eliminate duplicates Z: 9 14.997 1.890 0.684 0.839 0.875 0.500 N 1.422 19 residues pruned to eliminate duplicates Z: 8 17.627 2.033 0.632 0.807 1.000 0.286 O 1.537 8 residues pruned to eliminate duplicates Z: 18 12.270 2.072 0.350 0.499 0.765 0.412 CB 1.392 10 residues pruned to eliminate duplicates Z: 9 14.341 2.003 0.460 0.853 0.875 0.375 N 1.465 9 residues pruned to eliminate duplicates Z: 17 14.151 2.072 0.709 0.448 0.812 0.375 N 1.298 17 residues pruned to eliminate duplicates Z: 10 15.336 2.087 0.466 0.846 0.889 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 16 11.361 2.063 0.689 0.307 0.800 0.400 CB 1.305 16 residues pruned to eliminate duplicates Z: 16 10.810 2.032 0.513 0.355 0.800 0.467 CB 1.327 16 residues pruned to eliminate duplicates Z: 24 13.359 1.985 0.461 0.431 0.739 0.478 CB 1.396 22 residues pruned to eliminate duplicates Z: 10 14.605 2.236 0.374 0.711 0.778 0.444 N 1.682 10 residues pruned to eliminate duplicates Z: 22 13.192 2.156 0.195 0.482 0.810 0.524 CB 1.404 22 residues pruned to eliminate duplicates Z: 19 9.850 2.124 0.270 0.346 0.778 0.389 CB 1.308 19 residues pruned to eliminate duplicates Z: 24 14.335 2.036 0.507 0.381 0.870 0.435 CB 1.272 25 residues pruned to eliminate duplicates Z: 7 11.236 1.980 0.159 0.629 1.000 0.500 CB 1.769 9 residues pruned to eliminate duplicates Z: 6 10.085 1.730 0.329 0.844 1.000 1.000 N 1.459 5 residues pruned to eliminate duplicates Z: 6 7.650 1.739 0.127 0.719 1.000 1.000 CB 1.432 6 residues pruned to eliminate duplicates Z: 15 11.455 1.827 0.317 0.550 0.929 0.500 CB 1.304 16 residues pruned to eliminate duplicates Z: 6 6.501 1.911 0.311 0.480 0.800 0.800 N 1.479 6 residues pruned to eliminate duplicates Z: 14 11.931 1.810 0.246 0.592 0.923 0.615 CB 1.456 15 residues pruned to eliminate duplicates Z: 7 4.583 1.596 0.793 0.540 0.833 0.500 CB 0.755 Z: 8 5.336 1.971 0.078 0.644 0.857 0.429 CB 0.968 5 residues pruned to eliminate duplicates Z: 9 7.191 1.914 0.224 0.547 0.875 0.375 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 7.029 1.976 0.200 0.586 0.857 0.429 CB 1.204 8 residues pruned to eliminate duplicates Z: 8 8.243 1.985 0.190 0.641 1.000 0.429 CB 1.157 9 residues pruned to eliminate duplicates Z: 8 9.431 1.992 0.271 0.663 1.000 0.286 CB 1.210 8 residues pruned to eliminate duplicates Z: 11 10.100 1.728 0.272 0.708 0.900 0.400 CB 1.337 10 residues pruned to eliminate duplicates Z: 9 8.727 1.959 0.096 0.693 1.000 0.375 CB 1.204 10 residues pruned to eliminate duplicates Z: 7 11.555 1.962 0.182 0.777 1.000 0.500 CB 1.594 8 residues pruned to eliminate duplicates Z: 9 10.375 1.847 0.388 0.683 0.875 0.500 CB 1.382 9 residues pruned to eliminate duplicates Z: 9 4.873 1.791 0.507 0.396 0.625 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 9 9.499 1.866 0.074 0.706 1.000 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 14 6.038 1.582 0.164 0.424 0.769 0.308 N 1.280 13 residues pruned to eliminate duplicates Z: 15 9.106 1.324 0.742 0.657 0.857 0.714 O 1.064 5 residues pruned to eliminate duplicates Z: 7 5.017 1.643 0.725 0.435 0.667 0.500 N 1.160 7 residues pruned to eliminate duplicates Z: 16 4.302 1.509 0.484 0.148 0.667 0.400 CB 1.148 16 residues pruned to eliminate duplicates Z: 9 2.761 1.439 0.365 0.185 0.625 0.500 CA 1.161 9 residues pruned to eliminate duplicates Z: 6 4.617 1.529 0.609 0.279 1.000 0.200 CB 1.076 6 residues pruned to eliminate duplicates Z: 6 3.587 1.634 0.464 0.429 0.600 0.400 CB 1.204 6 residues pruned to eliminate duplicates Z: 7 3.870 1.533 0.566 0.448 0.667 0.167 CB 1.041 7 residues pruned to eliminate duplicates Z: 8 5.024 1.630 0.780 0.421 0.714 0.143 CB 0.995 8 residues pruned to eliminate duplicates 6 1.303 1.327 0.355 0.259 0.600 0.400 CB 0.712 ? 6 1.547 1.399 0.033 0.289 0.600 0.400 CB 1.012 ? Z: 6 2.043 1.326 0.282 0.286 0.600 0.400 N 1.140 8 residues pruned to eliminate duplicates Z: 12 9.551 1.825 0.674 0.448 0.818 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 11 10.555 1.861 0.278 0.533 1.000 0.600 CB 1.359 12 residues pruned to eliminate duplicates Z: 13 8.150 1.790 0.350 0.474 0.833 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 8 5.998 2.078 0.495 0.559 0.714 0.571 CB 0.965 8 residues pruned to eliminate duplicates Z: 9 6.224 1.946 0.353 0.609 0.750 0.750 CB 1.006 9 residues pruned to eliminate duplicates Z: 9 13.766 2.046 0.638 0.607 1.000 0.875 CB 1.312 9 residues pruned to eliminate duplicates Z: 13 9.505 1.802 0.397 0.580 0.833 0.583 CB 1.211 11 residues pruned to eliminate duplicates Z: 11 5.495 1.570 0.794 0.536 0.600 0.300 CB 0.993 24 residues pruned to eliminate duplicates Z: 10 6.984 1.609 0.685 0.586 0.889 0.222 CB 0.889 10 residues pruned to eliminate duplicates Z: 10 4.836 1.470 0.791 0.627 0.556 0.222 CB 0.978 10 residues pruned to eliminate duplicates Z: 6 4.011 1.755 0.646 0.639 0.800 0.400 CB 0.682 6 residues pruned to eliminate duplicates Z: 11 7.531 1.665 0.647 0.627 0.800 0.400 CB 0.963 11 residues pruned to eliminate duplicates Z: 7 5.479 1.650 1.054 0.598 0.667 0.500 CB 0.901 7 residues pruned to eliminate duplicates Z: 9 6.828 1.749 0.573 0.384 0.750 0.250 N 1.323 9 residues pruned to eliminate duplicates Z: 9 6.060 1.728 0.320 0.425 0.875 0.375 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 6.906 1.557 1.088 0.543 0.714 0.286 CB 1.078 8 residues pruned to eliminate duplicates Z: 9 7.109 1.674 0.635 0.388 0.875 0.375 N 1.182 9 residues pruned to eliminate duplicates Z: 9 6.992 1.732 0.350 0.395 0.875 0.500 CB 1.350 Z: 8 3.098 1.596 -0.079 0.357 0.714 0.571 CB 1.302 8 residues pruned to eliminate duplicates Z: 8 7.669 1.406 0.660 0.507 1.000 0.857 N 1.233 9 residues pruned to eliminate duplicates Z: 6 4.911 1.436 0.375 0.476 1.000 0.400 N 1.140 6 residues pruned to eliminate duplicates Z: 12 17.493 1.707 0.770 0.793 1.000 0.727 CB 1.351 12 residues pruned to eliminate duplicates Z: 13 12.338 1.746 0.570 0.579 0.833 0.417 N 1.446 10 residues pruned to eliminate duplicates Z: 11 19.092 1.836 0.543 0.874 1.000 1.000 N 1.550 12 residues pruned to eliminate duplicates Z: 13 17.811 1.740 0.551 0.848 1.000 0.833 CB 1.413 13 residues pruned to eliminate duplicates Z: 12 16.204 1.800 0.456 0.847 1.000 0.818 CB 1.384 12 residues pruned to eliminate duplicates Z: 10 17.390 1.838 0.571 0.844 0.889 0.778 O 1.680 11 residues pruned to eliminate duplicates Z: 10 17.293 1.935 0.611 0.814 0.889 0.778 O 1.584 10 residues pruned to eliminate duplicates Z: 10 16.255 1.912 0.394 0.867 1.000 1.000 CB 1.486 10 residues pruned to eliminate duplicates Z: 11 17.665 1.897 0.472 0.850 1.000 0.700 CB 1.482 11 residues pruned to eliminate duplicates Z: 12 13.405 1.780 0.607 0.636 0.909 0.727 N 1.368 12 residues pruned to eliminate duplicates Z: 16 6.852 1.676 0.459 0.442 0.600 0.400 N 1.281 16 residues pruned to eliminate duplicates Z: 12 10.695 2.135 0.324 0.430 0.909 0.545 CB 1.350 14 residues pruned to eliminate duplicates Z: 12 13.061 1.961 0.566 0.610 0.818 0.455 CB 1.412 12 residues pruned to eliminate duplicates Z: 10 8.305 2.095 0.271 0.514 0.778 0.444 CB 1.318 10 residues pruned to eliminate duplicates Z: 14 9.701 2.015 0.291 0.415 0.769 0.462 CB 1.469 14 residues pruned to eliminate duplicates Z: 11 11.176 2.212 0.163 0.489 0.800 0.500 N 1.735 11 residues pruned to eliminate duplicates Z: 11 11.744 2.130 0.239 0.515 0.900 0.600 CB 1.540 11 residues pruned to eliminate duplicates Z: 21 11.491 1.815 0.360 0.446 0.850 0.350 CB 1.295 14 residues pruned to eliminate duplicates Z: 8 9.863 1.997 0.579 0.645 0.714 0.286 N 1.446 8 residues pruned to eliminate duplicates Z: 13 12.855 2.012 0.518 0.497 0.833 0.333 N 1.462 13 residues pruned to eliminate duplicates Z: 17 10.382 1.886 0.430 0.389 0.812 0.312 CB 1.332 17 residues pruned to eliminate duplicates Z: 20 10.295 1.819 0.479 0.380 0.684 0.211 CB 1.459 19 residues pruned to eliminate duplicates Z: 9 9.511 1.586 0.834 0.601 1.000 0.250 CB 1.050 10 residues pruned to eliminate duplicates Z: 7 4.995 1.521 0.293 0.877 1.000 0.333 CB 0.753 6 residues pruned to eliminate duplicates Z: 7 5.807 1.566 0.464 0.822 1.000 0.500 CB 0.782 7 residues pruned to eliminate duplicates Z: 7 4.211 1.558 0.292 0.747 0.833 0.167 CB 0.822 7 residues pruned to eliminate duplicates Z: 7 7.330 1.749 0.811 0.672 0.833 0.500 CB 0.967 7 residues pruned to eliminate duplicates Z: 22 12.435 1.893 0.420 0.441 0.762 0.333 CB 1.409 22 residues pruned to eliminate duplicates Z: 7 4.390 1.685 0.955 0.640 0.667 0.333 CB 0.716 7 residues pruned to eliminate duplicates Z: 6 4.288 1.760 0.358 0.279 0.800 0.400 N 1.288 5 residues pruned to eliminate duplicates Z: 7 7.723 1.734 0.398 0.533 0.833 0.500 CA 1.512 7 residues pruned to eliminate duplicates Z: 8 9.168 1.786 0.793 0.453 0.857 0.429 O 1.325 8 residues pruned to eliminate duplicates Z: 13 10.936 1.861 0.497 0.580 0.833 0.667 CB 1.258 13 residues pruned to eliminate duplicates Z: 14 13.794 1.850 0.411 0.618 0.923 0.538 CB 1.420 14 residues pruned to eliminate duplicates Z: 10 13.104 1.897 0.773 0.666 0.778 0.667 N 1.432 10 residues pruned to eliminate duplicates Z: 7 3.251 1.575 0.526 0.538 0.500 0.000 O 1.064 7 residues pruned to eliminate duplicates Z: 18 13.235 1.707 0.630 0.446 0.941 0.353 CB 1.296 18 residues pruned to eliminate duplicates Z: 17 16.808 1.862 0.365 0.733 0.938 0.562 CB 1.430 14 residues pruned to eliminate duplicates Z: 15 16.533 1.702 0.418 0.826 1.000 0.571 CB 1.380 13 residues pruned to eliminate duplicates Z: 15 16.733 1.735 0.426 0.815 1.000 0.857 O 1.374 15 residues pruned to eliminate duplicates Z: 8 7.632 1.942 0.015 0.757 0.857 0.571 N 1.358 8 residues pruned to eliminate duplicates Z: 9 9.180 1.900 0.193 0.694 0.875 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 9 12.077 1.864 0.369 0.721 1.000 0.875 CB 1.370 9 residues pruned to eliminate duplicates Z: 10 3.013 1.676 0.322 0.219 0.778 0.222 CB 0.811 Z: 10 12.501 1.991 0.592 0.579 0.889 0.667 CB 1.369 13 residues pruned to eliminate duplicates Z: 14 12.564 1.771 0.625 0.622 0.769 0.615 N 1.403 10 residues pruned to eliminate duplicates Z: 10 11.421 1.742 0.618 0.669 0.889 0.444 CB 1.300 10 residues pruned to eliminate duplicates Z: 10 12.599 1.846 0.430 0.749 1.000 0.556 N 1.274 9 residues pruned to eliminate duplicates Z: 9 11.750 1.911 0.684 0.634 0.750 0.500 N 1.518 9 residues pruned to eliminate duplicates Z: 12 12.270 1.872 0.617 0.591 0.818 0.727 N 1.369 18 residues pruned to eliminate duplicates Z: 9 8.149 1.844 0.687 0.753 0.625 0.375 CB 1.182 9 residues pruned to eliminate duplicates Z: 11 12.302 1.895 0.450 0.624 0.900 0.700 CB 1.399 14 residues pruned to eliminate duplicates Z: 14 11.827 1.699 0.424 0.628 1.000 0.538 CB 1.202 13 residues pruned to eliminate duplicates Z: 10 14.087 1.825 0.456 0.821 1.000 0.778 N 1.338 12 residues pruned to eliminate duplicates Z: 12 13.603 1.748 0.638 0.668 0.909 0.727 N 1.349 12 residues pruned to eliminate duplicates Z: 12 15.831 1.996 0.526 0.696 1.000 0.636 CB 1.310 13 residues pruned to eliminate duplicates Z: 11 14.811 2.032 0.261 0.783 1.000 0.800 CB 1.425 11 residues pruned to eliminate duplicates Z: 19 10.931 1.914 0.180 0.419 0.833 0.333 CB 1.490 19 residues pruned to eliminate duplicates Z: 19 11.066 1.900 0.223 0.431 0.778 0.389 CB 1.551 17 residues pruned to eliminate duplicates Z: 10 15.055 2.069 0.244 0.826 1.000 0.667 CB 1.470 10 residues pruned to eliminate duplicates Z: 15 9.885 1.927 0.081 0.556 0.857 0.286 CB 1.402 16 residues pruned to eliminate duplicates Z: 12 14.390 1.936 0.377 0.701 1.000 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 12 12.531 2.050 0.252 0.532 1.000 0.636 CB 1.426 12 residues pruned to eliminate duplicates Z: 23 12.921 1.930 0.277 0.508 0.864 0.500 CB 1.283 25 residues pruned to eliminate duplicates Z: 12 11.066 1.968 0.389 0.598 0.909 0.727 CB 1.223 12 residues pruned to eliminate duplicates Z: 25 14.095 1.871 0.297 0.474 0.875 0.250 CB 1.392 24 residues pruned to eliminate duplicates Z: 20 11.143 1.888 0.099 0.437 0.947 0.421 CB 1.387 20 residues pruned to eliminate duplicates Z: 18 11.524 1.939 0.257 0.436 0.941 0.353 CB 1.303 19 residues pruned to eliminate duplicates Z: 17 12.147 1.980 0.353 0.454 0.812 0.500 CB 1.463 17 residues pruned to eliminate duplicates Z: 24 15.325 1.918 0.265 0.445 0.957 0.565 CB 1.457 23 residues pruned to eliminate duplicates Z: 24 7.622 1.728 0.449 0.401 0.826 0.435 CB 0.853 24 residues pruned to eliminate duplicates Z: 30 13.463 1.816 0.238 0.429 0.897 0.483 CB 1.335 30 residues pruned to eliminate duplicates Z: 12 5.484 1.830 0.058 0.416 0.909 0.455 CB 1.026 12 residues pruned to eliminate duplicates Z: 28 12.642 1.847 0.125 0.457 0.963 0.444 CB 1.270 28 residues pruned to eliminate duplicates Z: 6 2.078 1.707 0.411 0.295 0.800 0.400 CB 0.606 6 residues pruned to eliminate duplicates Z: 7 5.850 1.768 0.716 0.408 0.833 0.333 CB 1.041 5 residues pruned to eliminate duplicates Z: 14 4.520 1.604 0.139 0.434 0.692 0.308 CB 1.062 14 residues pruned to eliminate duplicates Z: 8 6.514 1.710 0.709 0.344 0.857 0.286 CB 1.164 7 residues pruned to eliminate duplicates Z: 9 10.235 1.656 0.718 0.759 0.875 0.625 O 1.155 8 residues pruned to eliminate duplicates Z: 9 14.298 1.748 0.576 0.826 1.000 0.750 O 1.384 8 residues pruned to eliminate duplicates Z: 7 9.771 1.774 0.569 0.821 0.833 0.833 O 1.302 7 residues pruned to eliminate duplicates Z: 6 4.370 1.552 0.675 0.617 0.800 0.800 O 0.841 Z: 7 9.795 1.688 0.926 0.721 0.833 0.333 O 1.208 13 residues pruned to eliminate duplicates Z: 16 11.103 1.669 0.339 0.797 0.867 0.600 CB 1.141 16 residues pruned to eliminate duplicates Z: 16 7.164 1.628 0.326 0.513 0.867 0.600 CB 0.976 16 residues pruned to eliminate duplicates Z: 12 6.698 1.785 0.049 0.734 0.909 0.727 CB 0.961 12 residues pruned to eliminate duplicates Z: 11 8.687 1.775 0.229 0.721 0.900 0.700 CB 1.146 11 residues pruned to eliminate duplicates Z: 10 8.225 1.830 0.163 0.683 0.889 0.778 CB 1.226 10 residues pruned to eliminate duplicates Z: 14 9.157 1.638 0.305 0.713 1.000 0.923 CB 0.979 17 residues pruned to eliminate duplicates Z: 14 11.196 1.717 0.578 0.786 0.923 0.615 CB 0.966 14 residues pruned to eliminate duplicates Z: 18 13.028 1.611 0.568 0.640 1.000 0.588 CB 1.098 18 residues pruned to eliminate duplicates Z: 12 9.384 1.797 0.638 0.583 0.818 0.182 CB 1.084 12 residues pruned to eliminate duplicates Z: 21 10.572 1.633 0.496 0.525 0.850 0.450 CB 1.111 21 residues pruned to eliminate duplicates Z: 13 11.944 1.836 0.664 0.582 0.833 0.250 N 1.251 13 residues pruned to eliminate duplicates Z: 20 11.056 1.711 0.486 0.609 0.895 0.526 CB 1.006 20 residues pruned to eliminate duplicates Z: 20 11.675 1.715 0.535 0.577 0.789 0.474 CB 1.196 20 residues pruned to eliminate duplicates Z: 14 3.716 1.677 0.067 0.242 0.692 0.308 CB 1.122 14 residues pruned to eliminate duplicates Z: 19 8.797 1.661 0.514 0.531 0.778 0.333 N 1.028 19 residues pruned to eliminate duplicates Z: 14 11.585 1.794 0.641 0.502 0.923 0.385 N 1.181 14 residues pruned to eliminate duplicates Z: 21 9.977 1.725 0.405 0.537 0.800 0.550 CB 1.109 21 residues pruned to eliminate duplicates Z: 34 10.653 1.709 0.418 0.369 0.848 0.303 CB 1.038 34 residues pruned to eliminate duplicates Z: 9 5.425 1.690 0.556 0.238 0.750 0.250 CB 1.319 9 residues pruned to eliminate duplicates Z: 27 14.823 1.802 0.689 0.434 0.808 0.269 CB 1.266 27 residues pruned to eliminate duplicates Z: 14 13.350 1.936 0.511 0.563 0.846 0.538 CB 1.408 14 residues pruned to eliminate duplicates Z: 19 13.368 1.824 0.561 0.449 0.833 0.444 CB 1.399 17 residues pruned to eliminate duplicates Z: 6 3.418 1.673 0.408 0.427 0.800 0.800 CB 0.876 6 residues pruned to eliminate duplicates Z: 13 14.538 1.994 0.602 0.608 0.917 0.667 CB 1.294 13 residues pruned to eliminate duplicates Z: 21 13.151 1.766 0.583 0.440 0.850 0.500 CB 1.317 19 residues pruned to eliminate duplicates Z: 6 5.168 1.726 0.999 0.323 0.600 0.600 CB 1.357 6 residues pruned to eliminate duplicates Z: 13 15.145 1.809 0.596 0.635 1.000 0.500 CB 1.334 13 residues pruned to eliminate duplicates Z: 12 14.617 2.029 0.684 0.591 0.818 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 16 16.765 1.853 0.713 0.589 0.933 0.600 CB 1.341 16 residues pruned to eliminate duplicates Z: 14 7.066 1.817 0.439 0.234 0.769 0.308 CB 1.328 10 residues pruned to eliminate duplicates Z: 6 5.830 1.713 0.639 0.280 1.000 0.400 N 1.192 6 residues pruned to eliminate duplicates Z: 21 12.518 1.824 0.453 0.371 0.850 0.650 CB 1.426 21 residues pruned to eliminate duplicates Z: 14 20.267 1.970 0.765 0.746 1.000 0.846 CB 1.298 16 residues pruned to eliminate duplicates Z: 10 14.330 1.983 0.669 0.650 0.889 0.444 CB 1.412 10 residues pruned to eliminate duplicates Z: 16 11.187 1.984 0.530 0.351 0.867 0.467 CB 1.290 16 residues pruned to eliminate duplicates Z: 21 10.333 1.854 0.473 0.359 0.800 0.500 CB 1.232 17 residues pruned to eliminate duplicates Z: 14 16.191 1.993 0.447 0.850 0.846 0.846 CB 1.364 11 residues pruned to eliminate duplicates Z: 16 13.081 1.830 0.544 0.768 0.800 0.467 CB 1.178 16 residues pruned to eliminate duplicates Z: 15 15.116 1.992 0.609 0.518 0.857 0.500 CB 1.445 15 residues pruned to eliminate duplicates Z: 16 13.623 2.038 0.773 0.519 0.800 0.600 CB 1.194 14 residues pruned to eliminate duplicates Z: 14 14.382 1.844 0.695 0.759 0.846 0.462 CB 1.198 14 residues pruned to eliminate duplicates Z: 14 13.858 1.979 0.588 0.607 0.846 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 24 16.959 1.970 0.651 0.602 0.783 0.652 CB 1.261 28 residues pruned to eliminate duplicates Z: 6 7.857 1.526 1.297 0.787 0.800 0.600 N 0.973 Z: 7 9.526 1.568 1.041 0.803 0.833 0.667 CA 1.119 7 residues pruned to eliminate duplicates Z: 7 10.868 1.562 0.813 0.859 1.000 0.833 CB 1.153 6 residues pruned to eliminate duplicates Z: 6 5.421 1.462 0.769 0.731 0.800 0.600 CA 0.952 6 residues pruned to eliminate duplicates Z: 7 7.779 1.901 0.168 0.527 1.000 0.333 N 1.393 7 residues pruned to eliminate duplicates Z: 10 13.834 1.941 0.422 0.808 1.000 0.778 CB 1.278 10 residues pruned to eliminate duplicates Z: 10 13.755 1.874 0.521 0.726 1.000 0.556 CB 1.313 10 residues pruned to eliminate duplicates Z: 15 11.449 1.820 0.297 0.527 0.929 0.500 CB 1.359 14 residues pruned to eliminate duplicates Z: 9 12.652 1.962 0.486 0.741 1.000 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 12 12.493 1.898 0.641 0.482 0.909 0.545 CB 1.355 17 residues pruned to eliminate duplicates Z: 11 14.736 1.886 0.504 0.739 1.000 0.500 CB 1.326 12 residues pruned to eliminate duplicates Z: 17 15.678 1.825 0.463 0.644 1.000 0.562 CB 1.283 30 residues pruned to eliminate duplicates Z: 15 8.674 1.859 0.374 0.533 0.786 0.571 CB 1.119 Z: 14 11.563 1.953 0.437 0.575 0.923 0.385 CB 1.152 29 residues pruned to eliminate duplicates Z: 12 7.397 1.883 0.407 0.442 0.909 0.364 CB 0.984 Z: 6 2.245 1.845 -0.073 0.440 0.800 0.600 CB 0.781 6 residues pruned to eliminate duplicates Z: 11 7.773 1.964 0.261 0.456 0.800 0.500 CB 1.297 11 residues pruned to eliminate duplicates Z: 7 4.193 1.593 0.479 0.432 0.833 0.333 CB 0.935 18 residues pruned to eliminate duplicates Z: 6 3.743 1.394 0.526 0.497 1.000 0.600 CB 0.789 4 residues pruned to eliminate duplicates Z: 6 3.272 1.809 0.010 0.226 0.800 0.400 CB 1.379 4 residues pruned to eliminate duplicates Z: 6 2.413 1.581 0.024 0.207 0.800 0.600 O 1.178 6 residues pruned to eliminate duplicates Z: 7 4.675 1.831 0.288 0.287 0.833 0.333 O 1.234 16 residues pruned to eliminate duplicates 471 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 7 E: 8 F: 8 G: 7 H: 8 I: 6 J: 9 K: 14 L: 9 M: 14 N: 7 O: 6 P: 7 Q: 6 R: 8 S: 29 T: 6 U: 8 V: 25 W: 12 X: 10 Y: 20 Z: 11 Z: 8 Z: 12 Z: 21 Z: 17 Z: 13 Z: 27 Z: 9 Z: 7 Z: 39 Z: 11 Z: 9 Z: 30 CC for partial structure against native data = 16.03 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.459, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.526, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4182 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 948 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.330 1.820 0.279 0.407 0.714 0.429 CB 1.336 B: 10 14.056 1.913 0.373 0.805 0.889 0.667 CB 1.538 C: 7 6.804 2.032 0.078 0.555 1.000 1.000 CB 1.202 D: 7 11.347 2.091 0.363 0.809 0.833 0.500 O 1.490 E: 7 5.700 1.970 0.147 0.492 0.667 0.500 CB 1.557 F: 9 8.102 1.899 0.373 0.487 0.750 0.250 CB 1.484 G: 12 12.406 1.900 0.231 0.844 1.000 0.545 CB 1.190 7 residues pruned to eliminate duplicates H: 11 6.777 2.028 0.127 0.613 1.000 0.700 CB 0.842 I: 13 12.036 1.868 0.231 0.748 0.917 0.750 CB 1.321 J: 7 6.209 2.002 0.240 0.466 0.833 0.333 CB 1.268 8 residues pruned to eliminate duplicates K: 7 7.260 1.665 0.174 0.685 1.000 0.667 CB 1.279 L: 6 7.669 2.039 0.131 0.393 1.000 0.400 CB 1.666 7 residues pruned to eliminate duplicates M: 8 11.004 1.670 0.735 0.798 1.000 0.857 CB 1.105 N: 6 7.117 1.652 0.317 0.574 1.000 0.400 CB 1.362 6 residues pruned to eliminate duplicates O: 7 5.517 1.727 0.095 0.468 1.000 0.833 CB 1.230 P: 7 4.605 2.109 0.199 0.892 1.000 0.667 CB 0.534 Q: 30 20.194 2.086 0.306 0.494 0.931 0.621 CB 1.486 R: 9 8.412 1.875 0.633 0.679 0.875 0.625 CB 0.942 9 residues pruned to eliminate duplicates S: 10 5.534 1.693 0.635 0.349 0.556 0.333 N 1.414 T: 12 8.583 1.752 0.374 0.748 0.818 0.727 CB 1.053 12 residues pruned to eliminate duplicates U: 8 2.668 1.846 0.212 0.309 0.571 0.429 N 0.974 V: 18 15.010 1.860 0.629 0.479 0.941 0.353 CB 1.304 W: 38 15.160 1.837 0.473 0.476 0.838 0.459 CB 1.127 20 residues pruned to eliminate duplicates X: 8 7.361 1.691 0.801 0.776 1.000 1.000 CB 0.716 Y: 10 8.778 1.920 0.145 0.454 0.889 0.444 N 1.569 Z: 8 10.661 2.034 0.856 0.620 0.714 0.429 CB 1.335 9 residues pruned to eliminate duplicates Z: 8 6.360 1.740 0.856 0.331 0.714 0.571 CB 1.254 Z: 10 9.924 1.839 0.226 0.547 1.000 0.556 CB 1.400 Z: 9 4.385 1.882 0.766 0.736 0.750 0.500 CB 0.503 6 residues pruned to eliminate duplicates Z: 7 3.179 1.915 -0.041 0.318 0.667 0.333 CB 1.295 7 residues pruned to eliminate duplicates Z: 7 3.007 1.822 -0.081 0.245 0.833 0.667 N 1.180 5 residues pruned to eliminate duplicates Z: 7 4.240 1.534 0.456 0.398 0.667 0.333 N 1.295 Z: 8 7.037 1.797 0.195 0.457 1.000 0.571 O 1.294 Z: 15 10.497 2.001 0.263 0.419 0.786 0.357 CB 1.538 11 residues pruned to eliminate duplicates Z: 12 7.372 1.798 0.242 0.660 0.909 0.545 CB 0.943 Z: 8 6.480 1.903 0.163 0.620 0.857 0.571 CB 1.153 Z: 11 7.299 1.959 0.221 0.341 0.800 0.500 CB 1.435 12 residues pruned to eliminate duplicates Z: 13 12.545 1.793 0.116 0.747 0.917 0.667 CB 1.582 Z: 11 8.240 1.812 0.168 0.722 0.800 0.600 CB 1.259 Z: 8 11.921 1.923 0.426 0.716 1.000 0.429 O 1.352 Z: 6 4.292 1.769 0.090 0.550 0.800 0.600 N 1.185 Z: 6 9.438 2.191 0.225 0.781 1.000 0.600 CB 1.228 Z: 7 5.655 1.752 0.339 0.535 0.833 0.500 N 1.141 Z: 8 5.005 1.585 0.317 0.715 0.857 0.429 CB 0.870 8 residues pruned to eliminate duplicates Z: 8 8.579 2.063 0.242 0.667 0.857 0.714 CB 1.266 8 residues pruned to eliminate duplicates Z: 7 5.745 1.797 0.248 0.440 0.833 0.667 CB 1.335 Z: 12 15.441 1.919 0.308 0.788 1.000 0.636 CB 1.440 Z: 11 10.174 1.748 0.409 0.461 0.900 0.500 CB 1.511 Z: 16 9.368 1.767 0.225 0.502 0.933 0.600 CB 1.194 Z: 9 7.427 1.661 0.438 0.509 0.875 0.375 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 6.355 1.887 0.291 0.743 0.667 0.667 N 1.286 7 residues pruned to eliminate duplicates Z: 10 6.499 1.715 0.423 0.571 0.778 0.444 CB 1.065 8 residues pruned to eliminate duplicates Z: 7 5.841 1.625 0.400 0.419 1.000 0.667 O 1.141 Z: 8 5.441 2.015 0.190 0.383 0.714 0.286 CB 1.359 7 residues pruned to eliminate duplicates Z: 15 21.290 1.824 0.507 0.857 1.000 0.929 O 1.525 12 residues pruned to eliminate duplicates Z: 12 18.539 1.888 0.359 0.890 1.000 0.818 CB 1.567 13 residues pruned to eliminate duplicates Z: 8 14.278 1.997 0.271 0.861 1.000 0.857 N 1.561 9 residues pruned to eliminate duplicates Z: 9 11.605 1.778 0.446 0.509 1.000 0.625 CB 1.581 Z: 9 16.184 1.929 0.695 0.867 1.000 0.875 CB 1.280 9 residues pruned to eliminate duplicates Z: 14 15.295 1.617 0.745 0.720 0.923 0.462 CB 1.335 14 residues pruned to eliminate duplicates Z: 6 6.024 1.891 0.019 0.603 1.000 0.600 CB 1.268 Z: 15 17.301 1.924 0.498 0.864 0.857 0.786 CB 1.373 Z: 8 5.490 1.891 0.062 0.427 0.857 0.714 CB 1.302 Z: 9 7.578 1.846 0.449 0.622 0.750 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 9 10.515 1.837 0.587 0.781 0.750 0.625 CB 1.327 9 residues pruned to eliminate duplicates Z: 11 8.842 1.764 0.134 0.812 0.800 0.800 CB 1.333 11 residues pruned to eliminate duplicates Z: 6 4.482 1.704 0.092 0.641 1.000 0.400 CB 0.943 Z: 6 4.059 1.704 0.259 0.355 0.800 0.400 O 1.237 6 residues pruned to eliminate duplicates Z: 7 4.438 1.762 0.445 0.488 0.667 0.500 CB 1.080 Z: 12 5.841 1.521 0.325 0.738 0.727 0.455 CB 0.970 12 residues pruned to eliminate duplicates Z: 7 5.255 1.286 0.232 0.741 1.000 0.833 C 1.090 Z: 6 5.314 1.948 0.402 0.565 0.600 0.600 CB 1.362 Z: 8 5.177 1.629 0.116 0.766 1.000 0.571 CB 0.850 Z: 15 14.954 1.963 0.300 0.812 0.857 0.714 CB 1.393 15 residues pruned to eliminate duplicates Z: 18 15.587 1.785 0.837 0.780 0.824 0.706 CB 1.094 15 residues pruned to eliminate duplicates Z: 12 10.339 1.876 0.343 0.795 0.909 0.636 CB 1.051 12 residues pruned to eliminate duplicates Z: 6 3.252 1.432 -0.132 0.826 1.000 0.400 CB 0.882 Z: 9 3.887 1.599 0.196 0.346 0.750 0.625 CB 1.133 7 residues pruned to eliminate duplicates Z: 13 12.059 1.676 0.426 0.786 0.917 0.833 O 1.236 11 residues pruned to eliminate duplicates Z: 7 4.206 1.883 -0.050 0.739 0.833 0.500 CB 0.929 Z: 7 5.141 1.953 0.113 0.813 1.000 0.667 CB 0.735 8 residues pruned to eliminate duplicates Z: 7 10.893 2.086 0.373 0.630 1.000 0.667 CB 1.375 Z: 8 12.853 2.091 0.643 0.415 1.000 0.429 N 1.545 9 residues pruned to eliminate duplicates Z: 8 4.994 1.685 0.411 0.293 0.857 0.429 N 1.167 Z: 18 13.392 1.772 0.596 0.785 0.882 0.647 CB 1.013 19 residues pruned to eliminate duplicates Z: 7 4.938 1.717 0.538 0.345 0.667 0.667 CB 1.355 Z: 11 6.583 1.995 -0.211 0.710 0.800 0.700 CB 1.366 Z: 15 15.067 1.807 0.477 0.809 0.857 0.571 CB 1.345 15 residues pruned to eliminate duplicates Z: 8 13.083 1.758 0.966 0.811 1.000 0.714 CB 1.092 8 residues pruned to eliminate duplicates Z: 7 2.804 1.575 0.386 0.297 0.667 0.333 CB 0.987 Z: 11 10.719 1.910 0.357 0.459 0.900 0.400 CB 1.514 10 residues pruned to eliminate duplicates Z: 6 5.997 1.770 0.575 0.675 0.800 0.800 CB 1.024 Z: 13 5.716 1.653 0.463 0.403 0.667 0.583 CB 1.134 Z: 14 9.171 1.729 0.203 0.406 0.923 0.385 O 1.463 10 residues pruned to eliminate duplicates Z: 25 13.563 1.846 0.601 0.297 0.875 0.375 CB 1.344 15 residues pruned to eliminate duplicates Z: 18 13.717 1.625 0.417 0.905 1.000 0.941 CB 1.028 18 residues pruned to eliminate duplicates Z: 9 9.443 1.700 0.474 0.694 0.875 0.625 CB 1.275 9 residues pruned to eliminate duplicates Z: 7 5.537 1.529 0.513 0.419 0.833 0.500 CB 1.276 Z: 7 5.074 1.813 0.422 0.244 0.833 0.500 O 1.295 Z: 16 6.576 1.856 0.455 0.241 0.800 0.533 CB 1.061 Z: 10 6.394 1.759 0.312 0.336 0.778 0.444 CB 1.421 10 residues pruned to eliminate duplicates Z: 9 3.883 1.672 0.507 0.182 0.750 0.500 N 1.064 9 residues pruned to eliminate duplicates Z: 10 6.387 1.746 0.152 0.698 0.778 0.444 CB 1.136 Z: 6 3.531 1.738 0.042 0.559 0.800 0.400 CB 1.029 Z: 6 5.304 1.888 0.429 0.603 0.800 0.400 CB 0.997 Z: 12 4.073 1.378 1.102 0.228 0.727 0.273 CB 0.800 Z: 29 21.545 2.111 0.331 0.460 0.964 0.536 CB 1.565 30 residues pruned to eliminate duplicates 7 1.686 1.415 -0.278 0.383 0.667 0.667 CB 1.145 ? Z: 8 5.196 1.895 0.091 0.871 1.000 0.857 CB 0.693 6 residues pruned to eliminate duplicates Z: 6 6.677 1.905 0.000 0.667 1.000 0.200 CB 1.343 6 residues pruned to eliminate duplicates Z: 16 4.522 1.590 0.396 0.333 0.800 0.533 CB 0.790 9 residues pruned to eliminate duplicates Z: 6 8.373 1.757 0.333 0.697 1.000 0.600 CB 1.335 6 residues pruned to eliminate duplicates Z: 8 10.285 1.714 0.688 0.784 1.000 1.000 CB 1.046 8 residues pruned to eliminate duplicates Z: 6 3.061 1.697 0.205 0.450 0.600 0.600 CB 1.175 Z: 10 9.163 1.920 0.341 0.483 0.889 0.556 CB 1.357 10 residues pruned to eliminate duplicates Z: 10 10.911 2.031 0.485 0.764 0.778 0.444 CB 1.227 10 residues pruned to eliminate duplicates Z: 7 4.762 1.723 0.355 0.338 0.833 0.500 CB 1.192 Z: 7 2.495 1.571 0.201 0.550 0.833 0.500 CB 0.617 Z: 7 3.762 1.327 0.359 0.473 1.000 0.500 CB 0.876 Z: 7 2.596 1.755 -0.062 0.694 0.833 0.500 CB 0.647 6 residues pruned to eliminate duplicates Z: 6 3.503 1.788 0.109 0.234 0.800 0.600 O 1.346 Z: 9 8.086 1.742 0.618 0.656 0.875 0.750 CB 1.003 Z: 8 4.384 1.732 0.445 0.815 0.714 0.571 CB 0.705 8 residues pruned to eliminate duplicates Z: 6 3.173 1.464 0.286 0.548 0.800 0.600 CB 0.899 Z: 10 7.157 1.605 0.550 0.511 0.889 0.667 CB 1.067 11 residues pruned to eliminate duplicates Z: 13 8.156 1.976 0.444 0.404 0.583 0.583 N 1.564 13 residues pruned to eliminate duplicates Z: 9 3.909 1.844 0.279 0.210 0.625 0.375 O 1.320 9 residues pruned to eliminate duplicates Z: 6 3.029 1.523 0.379 0.465 0.600 0.600 N 1.114 Z: 11 6.900 1.836 0.066 0.373 0.900 0.600 CB 1.420 6 residues pruned to eliminate duplicates Z: 6 5.240 1.660 0.246 0.465 1.000 0.400 O 1.175 Z: 7 7.221 1.523 0.209 0.843 1.000 0.667 CB 1.192 Z: 8 5.934 1.639 0.357 0.496 0.857 0.571 O 1.180 Z: 9 10.036 1.860 0.397 0.571 0.875 0.625 CB 1.457 Z: 9 9.734 1.763 0.536 0.677 0.750 0.750 O 1.439 9 residues pruned to eliminate duplicates Z: 13 12.031 1.699 0.386 0.654 0.917 0.417 CB 1.394 13 residues pruned to eliminate duplicates Z: 7 8.834 1.768 0.786 0.552 0.833 0.833 O 1.302 Z: 8 9.612 2.052 0.651 0.836 1.000 0.714 CB 0.803 8 residues pruned to eliminate duplicates Z: 6 4.827 1.541 0.231 0.823 1.000 0.800 CB 0.860 Z: 7 4.308 1.540 0.274 0.858 1.000 0.833 O 0.660 7 residues pruned to eliminate duplicates Z: 10 20.097 1.911 0.659 0.855 1.000 0.778 N 1.560 10 residues pruned to eliminate duplicates Z: 10 4.744 1.713 0.496 0.330 0.778 0.222 CB 0.956 10 residues pruned to eliminate duplicates Z: 8 6.377 1.846 0.112 0.566 0.857 0.857 CB 1.285 13 residues pruned to eliminate duplicates Z: 18 11.683 1.919 0.695 0.503 0.647 0.412 CB 1.343 13 residues pruned to eliminate duplicates Z: 9 7.896 1.573 0.670 0.857 1.000 0.750 CB 0.783 Z: 7 11.805 1.819 0.541 0.901 1.000 1.000 CB 1.226 9 residues pruned to eliminate duplicates Z: 11 5.176 1.587 0.367 0.322 0.800 0.500 CB 1.148 6 residues pruned to eliminate duplicates Z: 12 4.018 1.556 0.240 0.375 0.818 0.455 CB 0.877 Z: 6 2.600 1.243 0.473 0.309 0.800 0.400 C 0.981 Z: 8 2.368 1.461 0.734 0.221 0.571 0.571 CB 0.857 Z: 29 20.822 2.137 0.363 0.416 0.893 0.643 CB 1.651 29 residues pruned to eliminate duplicates Z: 8 6.939 1.617 0.217 0.811 0.857 0.857 O 1.186 Z: 11 10.771 1.701 0.522 0.763 0.900 0.600 N 1.157 9 residues pruned to eliminate duplicates Z: 9 6.402 1.630 0.104 0.844 1.000 0.875 CB 0.935 Z: 21 20.822 2.077 0.445 0.527 0.900 0.500 CB 1.678 20 residues pruned to eliminate duplicates 7 1.713 1.416 0.163 0.147 0.667 0.333 CB 0.985 ? Z: 6 6.876 1.719 0.449 0.554 1.000 0.400 N 1.172 5 residues pruned to eliminate duplicates Z: 8 2.187 1.684 0.048 0.286 0.571 0.286 CB 1.042 Z: 7 2.564 1.575 0.667 0.250 0.500 0.500 CB 1.064 Z: 12 8.027 1.955 0.352 0.499 0.909 0.545 CB 1.008 11 residues pruned to eliminate duplicates Z: 7 5.956 1.517 0.502 0.530 0.833 0.500 CB 1.244 Z: 6 2.609 1.420 0.303 0.399 0.600 0.400 N 1.168 Z: 10 5.710 1.680 0.309 0.410 0.778 0.333 CB 1.224 Z: 6 3.608 1.532 0.095 0.548 1.000 0.600 CB 0.918 6 residues pruned to eliminate duplicates Z: 14 14.485 1.669 0.562 0.805 1.000 0.692 CB 1.181 14 residues pruned to eliminate duplicates Z: 7 2.702 1.629 0.000 0.399 0.667 0.500 CB 1.130 Z: 8 5.860 1.698 0.195 0.675 0.857 0.429 N 1.084 Z: 12 13.076 1.915 0.356 0.761 1.000 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 6 2.803 1.830 0.034 0.780 0.800 0.600 CB 0.647 Z: 7 3.289 1.669 0.262 0.596 0.833 0.667 CB 0.698 Z: 7 7.336 1.716 0.486 0.748 1.000 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 10 4.831 1.764 0.333 0.440 0.667 0.333 CB 1.093 10 residues pruned to eliminate duplicates Z: 15 8.428 1.848 0.024 0.496 0.929 0.500 CB 1.287 15 residues pruned to eliminate duplicates Z: 13 12.722 1.680 0.579 0.863 0.917 0.750 CB 1.108 13 residues pruned to eliminate duplicates Z: 7 3.999 1.760 0.145 0.368 0.667 0.500 CB 1.400 Z: 13 16.392 1.830 0.387 0.915 0.917 0.833 CB 1.437 12 residues pruned to eliminate duplicates Z: 7 4.039 1.739 -0.049 0.582 0.667 0.500 CB 1.383 Z: 6 3.705 1.689 0.654 0.439 0.800 0.400 CB 0.790 Z: 6 4.630 1.821 0.246 0.601 1.000 0.400 CB 0.829 6 residues pruned to eliminate duplicates Z: 13 19.862 1.756 0.761 0.792 1.000 0.833 N 1.435 13 residues pruned to eliminate duplicates Z: 6 4.228 1.644 0.302 0.486 0.800 0.400 CB 1.120 6 residues pruned to eliminate duplicates Z: 8 6.310 1.827 0.241 0.715 0.714 0.286 N 1.213 Z: 13 7.428 1.773 0.506 0.527 0.750 0.667 CB 1.042 9 residues pruned to eliminate duplicates Z: 6 8.099 1.942 0.001 0.738 1.000 1.000 CB 1.505 6 residues pruned to eliminate duplicates Z: 10 4.717 1.705 0.274 0.330 0.778 0.333 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 2.971 1.409 0.244 0.656 0.600 0.400 N 1.093 Z: 15 6.503 1.624 0.497 0.433 0.714 0.429 CB 1.073 Z: 14 6.014 1.565 0.566 0.264 0.769 0.385 O 1.158 14 residues pruned to eliminate duplicates Z: 7 3.001 1.717 0.181 0.667 1.000 0.833 CB 0.518 Z: 17 13.744 1.812 0.714 0.771 0.750 0.562 CB 1.160 17 residues pruned to eliminate duplicates Z: 13 6.207 1.468 0.563 0.523 0.750 0.417 N 1.018 8 residues pruned to eliminate duplicates Z: 9 9.903 1.754 0.621 0.470 1.000 0.625 CB 1.271 9 residues pruned to eliminate duplicates Z: 14 13.927 1.808 0.479 0.754 0.846 0.692 CB 1.362 9 residues pruned to eliminate duplicates Z: 8 4.878 1.740 0.485 0.722 0.571 0.571 CB 1.023 Z: 11 12.622 1.902 0.176 0.855 1.000 0.700 CB 1.317 11 residues pruned to eliminate duplicates Z: 7 3.915 1.894 0.105 0.275 0.667 0.500 CB 1.478 Z: 12 7.752 1.789 0.720 0.351 0.727 0.364 CB 1.227 18 residues pruned to eliminate duplicates Z: 8 5.926 1.560 0.547 0.555 1.000 0.429 CB 0.879 Z: 7 2.931 1.223 0.160 0.575 0.833 0.500 N 0.941 Z: 13 11.118 1.694 0.578 0.701 0.833 0.417 N 1.200 13 residues pruned to eliminate duplicates 6 1.758 1.449 -0.045 0.633 1.000 0.800 CB 0.501 ? Z: 9 8.474 1.794 0.423 0.800 1.000 0.625 CB 0.902 8 residues pruned to eliminate duplicates Z: 6 3.310 1.501 0.320 0.580 0.800 0.600 CB 0.865 7 residues pruned to eliminate duplicates Z: 14 3.271 1.353 0.185 0.325 0.692 0.308 O 0.991 Z: 7 7.524 1.608 0.592 0.848 1.000 0.833 CB 0.890 6 residues pruned to eliminate duplicates Z: 13 7.236 1.679 0.628 0.562 0.750 0.583 CB 0.959 15 residues pruned to eliminate duplicates Z: 13 7.885 1.785 0.126 0.727 0.750 0.667 CB 1.230 Z: 7 5.141 1.962 0.270 0.538 0.833 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 9 4.518 1.718 0.319 0.292 0.750 0.500 CB 1.187 Z: 12 10.451 1.850 0.240 0.802 0.909 0.636 CB 1.161 12 residues pruned to eliminate duplicates Z: 6 5.210 1.619 0.634 0.410 0.800 0.400 O 1.210 Z: 6 3.529 1.379 -0.059 0.727 1.000 0.600 CA 0.991 Z: 8 5.326 1.774 0.050 0.618 1.000 0.857 CB 0.967 8 residues pruned to eliminate duplicates Z: 14 5.642 1.551 0.370 0.274 0.769 0.462 N 1.237 14 residues pruned to eliminate duplicates Z: 9 3.507 1.695 0.014 0.830 0.875 0.750 CB 0.620 4 residues pruned to eliminate duplicates Z: 10 3.634 1.850 0.093 0.255 0.889 0.444 CB 0.892 Z: 7 3.931 1.697 0.125 0.390 1.000 0.500 CB 0.944 Z: 6 2.368 1.405 0.454 0.321 0.800 0.600 N 0.790 Z: 15 6.970 1.604 0.382 0.842 1.000 0.857 CB 0.626 14 residues pruned to eliminate duplicates Z: 6 4.233 1.685 0.058 0.412 1.000 0.600 CB 1.165 Z: 8 4.643 1.597 0.096 0.417 0.857 0.429 CB 1.276 Z: 6 5.884 1.669 0.320 0.430 1.000 0.400 N 1.285 Z: 7 6.953 1.800 0.390 0.573 1.000 0.833 O 1.057 7 residues pruned to eliminate duplicates Z: 8 3.651 1.586 0.160 0.295 0.714 0.571 CB 1.321 Z: 8 4.231 1.612 0.694 0.228 0.857 0.571 CB 0.939 6 1.594 1.500 1.015 0.137 0.400 0.200 CB 0.926 ? 9 1.799 1.331 0.286 0.386 0.500 0.375 N 0.839 ? Z: 12 5.627 1.660 0.061 0.579 0.727 0.727 N 1.228 Z: 7 3.978 1.910 0.193 0.410 0.833 0.667 CB 0.939 6 0.440 1.842 0.696 0.850 1.000 0.800 CB 0.047 ? Z: 6 4.183 1.928 0.026 0.735 1.000 0.800 CB 0.766 Z: 6 2.029 1.652 0.545 0.200 0.600 0.400 CB 0.846 Z: 15 4.418 1.415 0.319 0.207 0.857 0.643 CB 1.044 Z: 8 3.642 1.521 0.248 0.389 0.714 0.429 CB 1.142 5 residues pruned to eliminate duplicates Z: 12 14.065 1.753 0.386 0.834 1.000 0.727 CB 1.308 12 residues pruned to eliminate duplicates 12 1.839 1.421 0.324 0.155 0.455 0.364 CB 0.990 ? Z: 9 8.460 1.511 0.265 0.882 1.000 0.875 CB 1.132 9 residues pruned to eliminate duplicates Z: 10 6.740 1.567 0.360 0.609 0.889 0.667 CB 1.069 16 residues pruned to eliminate duplicates Z: 9 2.964 1.817 0.289 0.270 0.625 0.375 CB 0.930 9 residues pruned to eliminate duplicates Z: 8 2.258 1.237 0.438 0.389 0.714 0.571 N 0.756 Z: 6 2.718 1.396 0.064 0.472 0.800 0.800 O 1.052 Z: 7 4.357 1.517 0.398 0.589 1.000 0.500 CB 0.770 Z: 11 9.527 2.036 0.326 0.383 0.900 0.600 N 1.405 11 residues pruned to eliminate duplicates Z: 21 6.663 1.686 0.398 0.304 0.750 0.550 CB 1.049 12 residues pruned to eliminate duplicates Z: 6 6.457 1.435 0.474 0.736 1.000 0.800 N 1.105 Z: 14 5.604 1.537 0.578 0.500 0.615 0.385 CB 1.041 6 residues pruned to eliminate duplicates Z: 10 7.596 1.780 0.368 0.613 0.889 0.556 CB 1.051 Z: 8 2.958 1.457 0.188 0.706 0.857 0.571 CB 0.624 Z: 6 7.703 1.856 0.228 0.756 1.000 0.800 CB 1.204 5 residues pruned to eliminate duplicates Z: 10 4.675 1.766 0.458 0.271 0.667 0.333 CB 1.177 Z: 6 2.112 1.762 0.243 0.181 0.600 0.400 CB 1.055 Z: 8 4.016 1.720 0.600 0.352 0.714 0.429 CB 0.906 8 residues pruned to eliminate duplicates Z: 10 3.226 1.484 0.602 0.220 0.667 0.333 CB 0.943 Z: 6 3.739 1.689 0.341 0.324 0.600 0.400 N 1.493 6 residues pruned to eliminate duplicates Z: 13 6.362 1.531 0.408 0.465 0.833 0.583 CB 1.059 Z: 6 3.861 1.473 0.460 0.299 0.800 0.600 CB 1.256 Z: 6 2.160 1.535 0.113 0.221 0.800 0.400 N 0.980 Z: 7 2.432 1.641 -0.044 0.437 0.833 0.500 CB 0.811 Z: 16 4.514 1.680 0.201 0.227 0.600 0.333 CB 1.324 Z: 7 2.734 1.309 0.844 0.293 1.000 0.333 CB 0.583 Z: 8 2.792 1.398 0.801 0.398 0.714 0.714 O 0.653 Z: 7 7.039 2.008 0.142 0.532 0.833 0.667 CB 1.457 11 residues pruned to eliminate duplicates Z: 9 3.885 1.760 0.732 0.185 0.500 0.375 CB 1.316 9 residues pruned to eliminate duplicates Z: 13 12.900 2.036 0.527 0.538 0.833 0.667 CB 1.385 25 residues pruned to eliminate duplicates 6 1.642 1.355 0.572 0.232 0.600 0.200 N 0.785 ? Z: 8 8.661 1.711 0.526 0.682 0.857 0.429 CB 1.237 8 residues pruned to eliminate duplicates Z: 6 3.628 1.515 0.044 0.424 1.000 0.200 C 1.111 7 1.760 1.410 0.123 0.284 0.667 0.333 N 0.868 ? 7 1.955 1.698 -0.062 0.771 1.000 0.333 CB 0.394 ? Z: 7 4.651 1.692 0.147 0.385 1.000 0.333 N 1.106 Z: 7 4.442 1.140 0.812 0.707 1.000 0.833 N 0.727 Z: 6 3.324 1.588 0.118 0.462 0.800 0.400 CB 1.088 Z: 11 7.182 1.802 0.490 0.524 0.700 0.500 CB 1.180 11 residues pruned to eliminate duplicates Z: 10 12.403 1.974 0.614 0.846 1.000 0.889 CB 0.964 41 residues pruned to eliminate duplicates Z: 10 5.801 1.777 0.270 0.340 0.778 0.333 CB 1.311 10 residues pruned to eliminate duplicates Z: 17 5.639 1.731 0.113 0.233 0.688 0.188 CB 1.452 17 residues pruned to eliminate duplicates Z: 11 6.479 1.683 0.601 0.685 0.800 0.600 CB 0.802 10 residues pruned to eliminate duplicates Z: 18 11.751 1.665 0.649 0.705 0.882 0.353 CB 0.976 35 residues pruned to eliminate duplicates Z: 8 4.696 1.747 0.331 0.375 0.857 0.571 CB 1.018 8 residues pruned to eliminate duplicates Z: 8 11.458 1.899 0.586 0.734 0.857 0.857 CB 1.359 8 residues pruned to eliminate duplicates Z: 11 4.513 1.476 0.125 0.454 0.900 0.600 CB 1.000 Z: 21 10.971 1.837 0.506 0.298 0.800 0.350 CB 1.389 26 residues pruned to eliminate duplicates Z: 12 4.454 1.711 0.370 0.594 0.909 0.636 CB 0.576 9 residues pruned to eliminate duplicates Z: 8 13.376 1.642 1.122 0.888 1.000 0.857 CB 1.046 8 residues pruned to eliminate duplicates 9 1.850 1.438 0.372 0.197 0.750 0.250 CB 0.634 ? Z: 12 11.230 1.816 0.728 0.793 0.636 0.545 CB 1.311 12 residues pruned to eliminate duplicates Z: 7 3.578 1.617 0.129 0.417 0.667 0.500 CB 1.308 6 residues pruned to eliminate duplicates Z: 7 7.224 1.641 0.512 0.741 1.000 0.667 CB 0.957 7 residues pruned to eliminate duplicates 7 1.265 1.506 0.437 0.083 0.500 0.167 CB 0.818 ? Z: 7 2.300 1.483 -0.067 0.396 0.667 0.500 N 1.136 Z: 11 11.313 1.782 0.525 0.782 0.700 0.600 N 1.467 11 residues pruned to eliminate duplicates Z: 9 8.625 1.833 0.227 0.681 0.875 0.625 O 1.312 6 1.271 1.304 0.499 0.396 0.600 0.400 CB 0.541 ? Z: 8 5.430 1.850 0.284 0.516 0.857 0.571 CB 0.993 6 residues pruned to eliminate duplicates Z: 7 3.024 1.628 0.161 0.240 0.667 0.500 CB 1.324 Z: 9 8.901 2.001 0.500 0.364 0.875 0.375 CB 1.387 Z: 23 13.135 1.920 0.209 0.499 0.909 0.409 CB 1.329 41 residues pruned to eliminate duplicates Z: 7 5.972 1.914 0.429 0.812 1.000 1.000 CB 0.679 4 residues pruned to eliminate duplicates Z: 11 7.787 1.583 0.421 0.507 0.800 0.400 CB 1.358 Z: 9 3.641 1.620 0.171 0.558 0.875 0.625 CB 0.733 9 residues pruned to eliminate duplicates Z: 7 3.077 1.257 0.444 0.541 0.833 0.667 CA 0.797 Z: 13 14.512 1.939 0.344 0.665 1.000 0.667 CB 1.381 16 residues pruned to eliminate duplicates Z: 9 8.059 1.918 0.169 0.729 0.875 0.625 CB 1.182 9 residues pruned to eliminate duplicates Z: 6 3.744 1.387 0.150 0.482 1.000 0.400 N 1.069 Z: 6 5.920 1.389 0.541 0.610 1.000 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 8 14.119 1.837 0.416 0.908 1.000 1.000 CB 1.458 8 residues pruned to eliminate duplicates Z: 7 7.009 1.808 0.526 0.560 0.833 0.667 CB 1.174 7 residues pruned to eliminate duplicates 6 1.493 1.234 0.440 0.570 0.800 0.400 CB 0.439 ? Z: 12 6.238 1.702 0.299 0.417 0.727 0.455 CB 1.276 Z: 6 3.659 1.285 0.223 0.725 0.800 0.600 O 1.063 6 residues pruned to eliminate duplicates Z: 9 4.029 1.720 0.231 0.715 0.875 0.500 CB 0.632 9 residues pruned to eliminate duplicates Z: 20 13.102 1.914 0.152 0.555 0.895 0.579 CB 1.444 20 residues pruned to eliminate duplicates Z: 12 2.766 1.495 0.270 0.138 0.636 0.273 CB 1.082 Z: 7 4.349 1.635 0.395 0.425 0.833 0.500 CB 1.010 Z: 9 2.980 1.605 -0.072 0.523 0.750 0.375 CB 0.922 9 residues pruned to eliminate duplicates Z: 8 7.369 1.798 0.257 0.644 1.000 0.571 CB 1.077 6 residues pruned to eliminate duplicates Z: 15 9.666 1.639 0.394 0.522 0.857 0.571 CB 1.291 15 residues pruned to eliminate duplicates Z: 6 2.659 1.511 0.452 0.413 0.600 0.600 CB 0.989 Z: 8 6.931 1.796 -0.030 0.644 1.000 0.857 CB 1.315 Z: 27 9.500 1.663 0.305 0.463 0.808 0.577 CB 1.104 21 residues pruned to eliminate duplicates Z: 8 4.063 1.806 0.318 0.285 0.571 0.286 N 1.439 Z: 8 3.717 1.703 0.085 0.492 0.857 0.571 CB 0.894 6 residues pruned to eliminate duplicates Z: 6 5.086 1.624 0.238 0.397 1.000 0.800 N 1.261 6 residues pruned to eliminate duplicates Z: 9 9.949 1.827 0.795 0.552 0.750 0.500 CB 1.359 Z: 11 8.679 1.885 0.453 0.472 0.800 0.600 CB 1.289 11 residues pruned to eliminate duplicates Z: 10 8.137 1.678 0.792 0.765 0.778 0.556 CB 0.917 10 residues pruned to eliminate duplicates Z: 8 6.710 1.759 0.452 0.421 0.857 0.429 CB 1.258 8 residues pruned to eliminate duplicates Z: 10 2.784 1.423 0.101 0.291 0.778 0.556 CB 0.962 Z: 12 6.257 1.835 0.763 0.405 0.727 0.455 CB 0.886 12 residues pruned to eliminate duplicates Z: 15 5.022 1.631 0.550 0.375 0.643 0.286 CB 0.944 15 residues pruned to eliminate duplicates Z: 7 2.393 1.336 -0.158 0.583 0.833 0.500 N 0.962 8 residues pruned to eliminate duplicates Z: 6 6.853 2.039 0.607 0.737 0.800 0.800 CB 0.945 6 residues pruned to eliminate duplicates Z: 6 2.346 1.447 1.047 0.252 0.600 0.400 O 0.785 Z: 11 8.093 1.899 0.181 0.638 0.900 0.600 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 4.599 1.847 0.120 0.716 0.875 0.750 CB 0.739 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.228 1.590 0.369 0.434 1.000 0.600 O 1.150 6 residues pruned to eliminate duplicates Z: 8 10.338 1.956 0.489 0.537 1.000 0.571 CB 1.295 7 residues pruned to eliminate duplicates Z: 6 8.855 1.717 0.603 0.429 1.000 0.800 O 1.548 Z: 6 4.467 1.475 0.403 0.547 0.800 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 10 5.629 1.864 0.520 0.347 0.667 0.333 CB 1.173 10 residues pruned to eliminate duplicates Z: 8 4.517 1.869 0.446 0.167 0.714 0.143 CB 1.325 8 residues pruned to eliminate duplicates Z: 7 3.953 1.951 0.612 0.225 0.500 0.000 CB 1.415 7 residues pruned to eliminate duplicates Z: 9 3.775 1.830 0.606 0.253 0.500 0.250 CB 1.206 9 residues pruned to eliminate duplicates Z: 11 5.286 1.819 0.442 0.271 0.700 0.300 CB 1.181 11 residues pruned to eliminate duplicates Z: 9 3.872 1.871 0.489 0.234 0.625 0.125 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 5.902 1.776 0.335 0.381 1.000 0.667 CB 1.154 Z: 6 7.128 1.659 0.702 0.343 1.000 0.600 CB 1.339 6 residues pruned to eliminate duplicates Z: 11 9.416 1.751 0.506 0.450 0.800 0.500 CB 1.485 11 residues pruned to eliminate duplicates Z: 9 9.807 1.715 0.597 0.831 1.000 0.625 CB 0.951 9 residues pruned to eliminate duplicates Z: 9 8.331 1.764 0.540 0.832 0.875 0.625 CB 0.930 9 residues pruned to eliminate duplicates Z: 10 7.000 1.901 0.127 0.739 0.778 0.667 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 7.883 1.900 0.319 0.755 0.889 0.778 CB 0.940 10 residues pruned to eliminate duplicates Z: 9 3.501 1.849 0.133 0.657 0.500 0.500 CB 1.021 9 residues pruned to eliminate duplicates Z: 7 7.046 2.040 0.172 0.755 0.833 0.500 CB 1.150 7 residues pruned to eliminate duplicates Z: 7 6.353 1.982 0.070 0.746 0.833 0.500 CB 1.178 7 residues pruned to eliminate duplicates Z: 8 4.428 1.805 0.376 0.380 0.571 0.429 N 1.340 10 residues pruned to eliminate duplicates 6 1.910 1.194 0.601 0.440 1.000 0.800 O 0.475 ? 6 1.681 1.689 -0.010 0.281 0.600 0.000 CB 0.959 ? Z: 13 9.577 1.794 0.227 0.568 0.833 0.333 CB 1.412 13 residues pruned to eliminate duplicates Z: 12 9.681 1.919 0.202 0.417 0.909 0.364 CB 1.517 12 residues pruned to eliminate duplicates Z: 9 10.496 1.983 0.344 0.477 0.875 0.500 CB 1.628 9 residues pruned to eliminate duplicates Z: 8 7.449 2.032 0.228 0.567 0.857 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 12 11.749 1.971 0.426 0.750 0.818 0.545 CB 1.232 12 residues pruned to eliminate duplicates Z: 14 11.818 1.845 0.326 0.746 0.923 0.692 CB 1.165 14 residues pruned to eliminate duplicates Z: 10 4.982 1.595 0.404 0.772 0.667 0.556 O 0.874 10 residues pruned to eliminate duplicates Z: 15 12.506 1.793 0.400 0.724 1.000 0.714 CB 1.088 15 residues pruned to eliminate duplicates Z: 6 6.427 1.846 0.246 0.769 0.800 0.400 CB 1.231 6 residues pruned to eliminate duplicates Z: 14 11.524 1.853 0.346 0.753 0.846 0.538 CB 1.208 14 residues pruned to eliminate duplicates Z: 10 8.007 1.749 0.675 0.504 0.778 0.444 N 1.167 9 residues pruned to eliminate duplicates Z: 6 6.228 1.643 0.376 0.476 1.000 1.000 CA 1.263 8 residues pruned to eliminate duplicates Z: 7 2.472 1.517 0.475 0.211 0.667 0.167 CB 0.951 Z: 6 6.099 1.592 0.700 0.450 1.000 0.400 CB 1.061 Z: 6 3.702 1.538 0.217 0.356 0.800 0.600 N 1.292 6 residues pruned to eliminate duplicates Z: 9 6.265 1.791 0.387 0.499 0.750 0.625 CB 1.190 8 residues pruned to eliminate duplicates Z: 6 3.870 1.465 0.112 0.294 1.000 0.400 CB 1.338 6 residues pruned to eliminate duplicates Z: 10 6.552 1.692 0.516 0.530 0.778 0.667 CB 1.063 10 residues pruned to eliminate duplicates Z: 10 11.875 1.746 0.438 0.641 1.000 0.889 CB 1.382 9 residues pruned to eliminate duplicates Z: 6 8.667 1.634 1.072 0.477 1.000 0.800 CA 1.171 6 residues pruned to eliminate duplicates Z: 6 3.862 1.427 0.351 0.254 1.000 0.000 CA 1.188 6 residues pruned to eliminate duplicates Z: 31 17.874 2.052 0.277 0.414 0.933 0.533 CB 1.460 31 residues pruned to eliminate duplicates Z: 19 18.585 2.131 0.246 0.544 1.000 0.556 CB 1.581 20 residues pruned to eliminate duplicates Z: 7 8.275 1.657 0.779 0.426 1.000 0.667 CA 1.238 7 residues pruned to eliminate duplicates Z: 30 16.132 2.046 0.342 0.470 0.793 0.345 CB 1.418 30 residues pruned to eliminate duplicates Z: 30 19.328 2.014 0.393 0.495 0.897 0.448 CB 1.434 30 residues pruned to eliminate duplicates Z: 18 16.231 2.037 0.361 0.435 0.941 0.588 CB 1.614 18 residues pruned to eliminate duplicates Z: 21 21.210 2.158 0.532 0.475 0.900 0.550 CB 1.635 20 residues pruned to eliminate duplicates Z: 9 12.046 1.768 0.605 0.739 0.875 0.625 N 1.385 9 residues pruned to eliminate duplicates Z: 29 22.170 2.124 0.281 0.493 0.964 0.571 CB 1.607 30 residues pruned to eliminate duplicates Z: 11 15.860 1.986 0.356 0.665 1.000 0.500 CB 1.598 11 residues pruned to eliminate duplicates Z: 28 24.398 2.146 0.376 0.490 0.963 0.593 CB 1.667 28 residues pruned to eliminate duplicates Z: 7 7.365 1.835 0.291 0.675 0.833 0.333 CB 1.296 7 residues pruned to eliminate duplicates Z: 30 22.079 2.052 0.437 0.463 0.966 0.586 CB 1.496 30 residues pruned to eliminate duplicates Z: 28 25.738 2.139 0.407 0.513 1.000 0.593 CB 1.624 28 residues pruned to eliminate duplicates Z: 6 3.936 1.730 0.376 0.496 1.000 1.000 CB 0.742 6 residues pruned to eliminate duplicates Z: 9 13.178 2.099 0.363 0.539 1.000 0.750 CB 1.567 9 residues pruned to eliminate duplicates Z: 31 23.099 2.101 0.378 0.449 0.967 0.500 CB 1.588 31 residues pruned to eliminate duplicates Z: 6 5.502 1.647 0.252 0.431 1.000 0.600 C 1.281 Z: 6 2.681 1.671 0.190 0.315 0.800 0.400 CB 0.924 Z: 6 3.088 1.969 -0.323 0.165 1.000 0.400 CB 1.558 Z: 9 12.855 1.991 0.529 0.756 1.000 0.375 CB 1.188 12 residues pruned to eliminate duplicates Z: 9 9.921 1.756 0.273 0.775 0.875 0.375 O 1.406 9 residues pruned to eliminate duplicates Z: 15 7.273 1.752 0.333 0.598 0.714 0.500 CB 1.061 15 residues pruned to eliminate duplicates Z: 10 12.649 1.834 0.531 0.696 0.889 0.444 CB 1.412 10 residues pruned to eliminate duplicates Z: 7 14.957 1.942 0.543 0.781 1.000 0.500 N 1.591 16 residues pruned to eliminate duplicates Z: 10 7.571 1.865 0.393 0.458 0.778 0.111 CB 1.304 12 residues pruned to eliminate duplicates Z: 6 3.531 1.712 0.367 0.385 0.800 0.600 O 0.953 7 residues pruned to eliminate duplicates Z: 9 9.060 1.864 0.456 0.844 0.875 0.750 O 1.004 9 residues pruned to eliminate duplicates Z: 22 9.906 2.012 0.246 0.481 0.810 0.429 CB 1.085 15 residues pruned to eliminate duplicates Z: 8 14.873 1.971 0.762 0.856 0.857 0.571 O 1.392 8 residues pruned to eliminate duplicates Z: 25 12.580 1.977 0.491 0.361 0.917 0.333 CB 1.104 21 residues pruned to eliminate duplicates Z: 11 14.039 1.908 0.380 0.782 1.000 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 12 14.525 2.122 0.672 0.510 0.818 0.545 N 1.494 17 residues pruned to eliminate duplicates Z: 9 11.932 2.089 0.305 0.751 0.750 0.375 CB 1.650 9 residues pruned to eliminate duplicates Z: 23 11.604 2.018 0.508 0.315 0.818 0.364 CB 1.219 19 residues pruned to eliminate duplicates Z: 13 16.830 1.932 0.734 0.661 0.833 0.583 CB 1.499 24 residues pruned to eliminate duplicates Z: 8 9.133 1.927 0.278 0.707 1.000 0.714 CB 1.161 8 residues pruned to eliminate duplicates Z: 14 11.803 1.862 0.424 0.621 0.923 0.769 CB 1.194 14 residues pruned to eliminate duplicates Z: 12 10.453 1.987 0.191 0.562 0.909 0.727 CB 1.379 12 residues pruned to eliminate duplicates Z: 16 8.234 1.774 0.219 0.492 0.867 0.533 CB 1.143 16 residues pruned to eliminate duplicates Z: 21 10.962 1.794 0.195 0.587 0.900 0.450 CB 1.168 14 residues pruned to eliminate duplicates Z: 10 9.133 1.826 0.232 0.754 1.000 0.556 CB 1.080 9 residues pruned to eliminate duplicates Z: 8 7.863 1.852 0.192 0.732 0.857 0.429 N 1.275 8 residues pruned to eliminate duplicates Z: 8 8.762 1.896 0.418 0.768 0.714 0.429 CB 1.360 8 residues pruned to eliminate duplicates Z: 10 7.955 1.726 0.358 0.464 1.000 0.444 N 1.174 10 residues pruned to eliminate duplicates Z: 10 9.892 1.744 0.490 0.702 1.000 0.444 CB 1.056 9 residues pruned to eliminate duplicates Z: 8 10.519 1.959 0.319 0.716 1.000 0.429 CB 1.265 8 residues pruned to eliminate duplicates Z: 9 10.062 1.851 0.533 0.703 0.875 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 9 9.892 1.868 0.275 0.738 1.000 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 10 11.745 1.962 0.107 0.696 1.000 0.778 CB 1.508 20 residues pruned to eliminate duplicates Z: 10 5.477 1.894 0.006 0.244 1.000 0.444 CB 1.286 10 residues pruned to eliminate duplicates Z: 12 12.037 1.948 0.223 0.559 1.000 0.364 CB 1.438 12 residues pruned to eliminate duplicates Z: 10 9.391 1.924 0.176 0.685 1.000 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 15 6.842 1.660 0.279 0.421 0.786 0.571 CB 1.190 15 residues pruned to eliminate duplicates Z: 9 12.718 2.080 0.118 0.842 1.000 0.875 CB 1.441 9 residues pruned to eliminate duplicates Z: 12 7.451 1.827 0.022 0.573 0.818 0.455 N 1.371 12 residues pruned to eliminate duplicates Z: 18 10.647 1.796 0.173 0.500 0.882 0.412 CB 1.389 18 residues pruned to eliminate duplicates Z: 18 9.742 1.802 0.370 0.482 0.706 0.588 CB 1.381 18 residues pruned to eliminate duplicates Z: 15 9.708 1.795 0.479 0.540 0.786 0.714 CB 1.195 15 residues pruned to eliminate duplicates Z: 7 3.305 1.517 0.412 0.351 0.667 0.333 CB 1.111 7 residues pruned to eliminate duplicates Z: 6 2.586 1.634 0.128 0.259 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates Z: 8 4.250 1.755 0.088 0.648 0.714 0.571 CB 1.025 8 residues pruned to eliminate duplicates Z: 8 6.579 1.729 0.252 0.720 0.857 0.714 CB 1.099 8 residues pruned to eliminate duplicates Z: 9 7.131 1.666 0.407 0.778 0.750 0.750 CB 1.123 9 residues pruned to eliminate duplicates Z: 16 6.218 1.615 0.474 0.452 0.800 0.467 CB 0.886 16 residues pruned to eliminate duplicates Z: 11 8.019 1.600 0.353 0.555 1.000 0.500 CB 1.110 15 residues pruned to eliminate duplicates Z: 8 5.723 1.330 0.421 0.815 0.857 0.857 N 1.016 8 residues pruned to eliminate duplicates Z: 9 4.684 1.727 0.402 0.455 0.750 0.500 CB 0.955 9 residues pruned to eliminate duplicates Z: 11 8.846 1.865 0.549 0.581 0.800 0.700 CB 1.120 13 residues pruned to eliminate duplicates Z: 9 9.253 1.723 0.783 0.794 0.750 0.500 N 1.097 9 residues pruned to eliminate duplicates Z: 11 11.736 1.848 0.726 0.568 1.000 0.200 CB 1.090 11 residues pruned to eliminate duplicates Z: 6 4.586 1.809 0.575 0.727 0.600 0.200 CB 0.978 6 residues pruned to eliminate duplicates Z: 10 9.064 1.801 0.856 0.601 0.778 0.556 CB 1.055 10 residues pruned to eliminate duplicates Z: 10 9.430 1.837 0.968 0.518 0.778 0.556 CB 1.098 10 residues pruned to eliminate duplicates Z: 7 5.618 1.611 1.178 0.504 0.667 0.167 CB 0.977 7 residues pruned to eliminate duplicates Z: 11 9.370 1.806 0.793 0.560 0.800 0.400 CB 1.079 11 residues pruned to eliminate duplicates Z: 10 5.254 1.655 0.205 0.421 0.778 0.556 N 1.225 10 residues pruned to eliminate duplicates Z: 13 4.617 1.638 0.370 0.281 0.667 0.333 CB 1.140 13 residues pruned to eliminate duplicates Z: 10 7.849 1.763 0.182 0.437 0.889 0.556 CB 1.507 11 residues pruned to eliminate duplicates Z: 6 5.997 1.527 0.447 0.673 1.000 0.200 N 1.035 6 residues pruned to eliminate duplicates Z: 8 7.278 1.783 0.317 0.490 0.857 0.571 CB 1.381 10 residues pruned to eliminate duplicates Z: 12 22.740 1.944 0.545 0.894 1.000 1.000 CB 1.638 13 residues pruned to eliminate duplicates Z: 11 22.817 1.967 0.609 0.864 1.000 1.000 CB 1.671 11 residues pruned to eliminate duplicates Z: 12 10.045 1.884 0.353 0.582 0.727 0.636 N 1.509 12 residues pruned to eliminate duplicates Z: 17 11.846 1.776 0.341 0.594 0.875 0.750 CB 1.300 13 residues pruned to eliminate duplicates Z: 11 16.358 2.000 0.388 0.815 0.900 0.800 CB 1.575 11 residues pruned to eliminate duplicates Z: 17 13.725 1.799 0.429 0.603 0.875 0.688 CB 1.383 17 residues pruned to eliminate duplicates Z: 18 11.677 1.773 0.278 0.567 0.882 0.706 CB 1.328 17 residues pruned to eliminate duplicates Z: 12 20.150 1.950 0.587 0.839 1.000 0.909 CB 1.466 17 residues pruned to eliminate duplicates Z: 11 17.176 1.976 0.475 0.770 0.900 0.600 CB 1.631 11 residues pruned to eliminate duplicates Z: 12 16.061 1.975 0.219 0.794 1.000 0.636 CB 1.554 12 residues pruned to eliminate duplicates Z: 13 10.339 2.111 0.246 0.291 0.833 0.500 CB 1.722 20 residues pruned to eliminate duplicates Z: 9 7.678 2.036 0.363 0.620 0.750 0.625 CB 1.165 9 residues pruned to eliminate duplicates Z: 12 8.141 2.158 0.327 0.357 0.545 0.364 CB 1.834 13 residues pruned to eliminate duplicates Z: 7 10.186 2.132 0.416 0.782 1.000 0.500 CB 1.074 11 residues pruned to eliminate duplicates Z: 7 5.410 2.078 0.225 0.736 0.833 0.333 CB 0.842 7 residues pruned to eliminate duplicates Z: 14 11.481 2.105 0.241 0.406 0.846 0.462 CB 1.591 14 residues pruned to eliminate duplicates Z: 17 14.204 2.034 0.487 0.387 0.812 0.312 N 1.630 12 residues pruned to eliminate duplicates Z: 18 11.178 2.003 0.377 0.337 0.765 0.294 CB 1.535 17 residues pruned to eliminate duplicates Z: 6 6.726 1.931 0.648 0.416 0.600 0.200 O 1.719 6 residues pruned to eliminate duplicates Z: 17 14.354 2.122 0.494 0.401 0.750 0.250 N 1.674 17 residues pruned to eliminate duplicates Z: 22 14.703 2.021 0.286 0.405 0.857 0.381 CB 1.593 24 residues pruned to eliminate duplicates Z: 9 9.023 1.726 0.496 0.649 0.875 0.250 CB 1.229 9 residues pruned to eliminate duplicates Z: 6 5.655 1.763 0.203 0.810 0.800 0.400 CB 1.138 6 residues pruned to eliminate duplicates Z: 22 16.337 2.001 0.414 0.437 0.857 0.524 CB 1.568 22 residues pruned to eliminate duplicates Z: 9 7.221 1.844 0.545 0.429 0.875 0.375 CB 1.103 9 residues pruned to eliminate duplicates Z: 21 11.019 2.028 0.406 0.389 0.600 0.350 CB 1.619 21 residues pruned to eliminate duplicates Z: 8 2.497 1.488 0.344 0.172 0.714 0.143 CB 0.984 3 residues pruned to eliminate duplicates Z: 16 15.833 1.882 0.375 0.712 0.867 0.600 CB 1.505 16 residues pruned to eliminate duplicates Z: 12 5.702 1.522 0.870 0.193 0.818 0.273 N 1.066 10 residues pruned to eliminate duplicates Z: 12 12.277 1.889 0.291 0.796 0.818 0.455 CB 1.431 12 residues pruned to eliminate duplicates Z: 19 14.614 1.804 0.592 0.552 0.833 0.611 CB 1.369 19 residues pruned to eliminate duplicates Z: 15 14.630 1.867 0.424 0.690 0.929 0.643 CB 1.331 15 residues pruned to eliminate duplicates Z: 15 14.278 1.971 0.394 0.726 0.786 0.500 N 1.441 15 residues pruned to eliminate duplicates Z: 13 9.308 1.904 0.224 0.698 0.667 0.333 N 1.444 13 residues pruned to eliminate duplicates Z: 9 18.924 2.050 0.693 0.829 0.875 0.500 CB 1.658 9 residues pruned to eliminate duplicates Z: 16 17.022 1.971 0.366 0.708 0.867 0.533 N 1.559 16 residues pruned to eliminate duplicates Z: 11 12.805 1.856 0.594 0.690 0.900 0.400 N 1.278 11 residues pruned to eliminate duplicates Z: 13 11.304 1.924 0.286 0.677 0.750 0.583 N 1.494 13 residues pruned to eliminate duplicates Z: 12 7.594 1.824 0.323 0.565 0.727 0.364 CB 1.226 12 residues pruned to eliminate duplicates Z: 17 17.787 1.922 0.387 0.714 0.875 0.562 N 1.570 17 residues pruned to eliminate duplicates Z: 16 10.850 1.900 0.177 0.621 0.733 0.467 CB 1.524 16 residues pruned to eliminate duplicates Z: 10 13.771 1.843 0.369 0.775 1.000 0.778 N 1.427 10 residues pruned to eliminate duplicates Z: 10 12.269 1.923 0.400 0.638 0.889 0.444 CB 1.502 10 residues pruned to eliminate duplicates Z: 9 11.938 2.040 0.296 0.616 0.875 0.375 CB 1.635 9 residues pruned to eliminate duplicates Z: 8 14.501 2.057 0.296 0.755 1.000 0.714 N 1.637 8 residues pruned to eliminate duplicates Z: 13 11.211 1.873 0.644 0.482 0.750 0.417 CB 1.427 13 residues pruned to eliminate duplicates Z: 11 9.649 1.945 0.507 0.456 0.800 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 13 15.657 1.911 0.431 0.699 0.917 0.583 CB 1.504 14 residues pruned to eliminate duplicates Z: 10 15.150 1.869 0.482 0.859 0.889 0.889 N 1.510 10 residues pruned to eliminate duplicates Z: 18 15.374 1.851 0.349 0.650 0.941 0.588 CB 1.380 13 residues pruned to eliminate duplicates Z: 11 18.221 1.947 0.632 0.838 0.900 0.900 N 1.505 13 residues pruned to eliminate duplicates Z: 14 13.477 1.745 0.465 0.724 0.923 0.769 N 1.294 11 residues pruned to eliminate duplicates Z: 14 16.186 1.823 0.513 0.730 0.923 0.846 N 1.433 15 residues pruned to eliminate duplicates Z: 12 11.895 2.041 -0.015 0.680 1.000 0.636 CB 1.511 12 residues pruned to eliminate duplicates Z: 26 15.826 1.975 0.285 0.443 0.960 0.400 CB 1.377 26 residues pruned to eliminate duplicates Z: 29 17.029 1.861 0.430 0.445 0.929 0.464 CB 1.379 27 residues pruned to eliminate duplicates Z: 12 13.392 1.918 0.197 0.756 1.000 0.727 CB 1.401 12 residues pruned to eliminate duplicates Z: 16 12.771 2.032 0.218 0.512 0.867 0.467 CB 1.518 16 residues pruned to eliminate duplicates Z: 11 14.756 2.017 0.368 0.785 1.000 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 15 14.195 2.052 0.254 0.549 0.929 0.643 CB 1.514 15 residues pruned to eliminate duplicates Z: 23 16.949 1.999 0.315 0.483 0.955 0.364 CB 1.466 23 residues pruned to eliminate duplicates Z: 26 18.721 1.960 0.403 0.456 1.000 0.480 CB 1.424 29 residues pruned to eliminate duplicates Z: 13 16.550 2.098 0.281 0.640 1.000 0.833 CB 1.561 13 residues pruned to eliminate duplicates Z: 19 16.476 2.028 0.286 0.496 0.944 0.444 CB 1.584 19 residues pruned to eliminate duplicates Z: 27 14.284 1.964 0.348 0.373 0.846 0.269 CB 1.432 25 residues pruned to eliminate duplicates Z: 25 19.916 1.969 0.581 0.487 0.958 0.417 CB 1.381 25 residues pruned to eliminate duplicates Z: 25 14.083 1.948 0.168 0.410 0.958 0.542 CB 1.448 25 residues pruned to eliminate duplicates Z: 30 14.802 1.913 0.318 0.411 0.897 0.448 CB 1.334 30 residues pruned to eliminate duplicates Z: 26 10.373 1.678 0.491 0.320 0.760 0.200 CB 1.330 26 residues pruned to eliminate duplicates Z: 23 17.532 1.996 0.328 0.490 0.955 0.455 CB 1.492 23 residues pruned to eliminate duplicates Z: 27 14.080 1.882 0.317 0.432 0.846 0.346 CB 1.413 27 residues pruned to eliminate duplicates Z: 23 17.549 1.982 0.556 0.466 0.818 0.500 CB 1.535 23 residues pruned to eliminate duplicates Z: 26 14.597 1.937 0.490 0.451 0.840 0.440 CB 1.266 26 residues pruned to eliminate duplicates Z: 25 14.305 1.967 0.319 0.427 0.917 0.417 CB 1.324 25 residues pruned to eliminate duplicates Z: 8 5.701 1.904 0.631 0.299 0.714 0.143 CB 1.215 8 residues pruned to eliminate duplicates Z: 27 14.724 1.932 0.310 0.422 0.923 0.346 CB 1.341 28 residues pruned to eliminate duplicates 8 1.209 1.395 0.917 0.184 0.429 0.143 CB 0.583 ? Z: 9 11.330 1.863 0.600 0.701 0.875 0.625 CB 1.279 8 residues pruned to eliminate duplicates Z: 8 14.262 1.874 0.592 0.869 1.000 1.000 CB 1.320 8 residues pruned to eliminate duplicates Z: 8 10.362 1.833 0.344 0.794 1.000 0.714 O 1.228 8 residues pruned to eliminate duplicates Z: 8 12.060 1.915 0.267 0.752 1.000 0.857 CB 1.501 8 residues pruned to eliminate duplicates Z: 7 6.063 1.728 0.438 0.782 1.000 0.667 CB 0.777 7 residues pruned to eliminate duplicates Z: 10 13.258 1.717 0.582 0.814 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates Z: 11 10.545 1.643 0.702 0.660 0.800 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 9 5.855 1.678 0.559 0.573 0.750 0.500 CB 0.984 9 residues pruned to eliminate duplicates Z: 8 3.171 1.569 0.482 0.389 0.857 0.429 CB 0.677 8 residues pruned to eliminate duplicates Z: 9 8.037 1.687 0.673 0.630 0.750 0.500 CB 1.188 9 residues pruned to eliminate duplicates Z: 12 8.689 1.728 0.475 0.502 0.909 0.455 CB 1.128 7 residues pruned to eliminate duplicates Z: 8 8.246 1.686 0.547 0.846 1.000 0.571 CB 0.888 8 residues pruned to eliminate duplicates Z: 12 6.289 1.730 0.316 0.412 0.818 0.636 CB 1.117 12 residues pruned to eliminate duplicates Z: 12 5.723 1.701 0.292 0.564 0.818 0.545 CB 0.901 12 residues pruned to eliminate duplicates Z: 9 6.084 1.852 0.191 0.620 0.875 0.750 CB 0.995 9 residues pruned to eliminate duplicates Z: 11 8.567 1.786 0.356 0.634 0.900 0.700 CB 1.096 11 residues pruned to eliminate duplicates Z: 10 6.173 1.779 0.339 0.700 0.778 0.778 CB 0.926 10 residues pruned to eliminate duplicates Z: 16 16.398 1.779 0.545 0.744 1.000 0.800 CB 1.239 16 residues pruned to eliminate duplicates Z: 24 12.311 1.710 0.452 0.547 0.826 0.565 N 1.196 25 residues pruned to eliminate duplicates Z: 15 11.722 1.708 0.474 0.841 0.929 0.643 CB 0.999 15 residues pruned to eliminate duplicates Z: 17 11.422 1.772 0.493 0.580 0.812 0.625 CB 1.230 17 residues pruned to eliminate duplicates Z: 14 11.405 1.787 0.478 0.694 0.923 0.462 CB 1.087 14 residues pruned to eliminate duplicates Z: 23 12.390 1.751 0.559 0.531 0.818 0.591 CB 1.146 23 residues pruned to eliminate duplicates Z: 18 11.442 1.832 0.504 0.667 0.882 0.588 CB 0.978 18 residues pruned to eliminate duplicates Z: 14 9.275 1.765 0.659 0.528 0.769 0.385 CB 1.111 14 residues pruned to eliminate duplicates Z: 31 9.229 1.699 0.517 0.330 0.733 0.300 CB 1.074 31 residues pruned to eliminate duplicates Z: 18 6.204 1.849 0.275 0.233 0.765 0.235 CB 1.138 18 residues pruned to eliminate duplicates Z: 10 2.577 1.538 0.417 0.197 0.667 0.333 CB 0.848 10 residues pruned to eliminate duplicates Z: 27 8.029 1.813 0.560 0.281 0.769 0.308 CB 0.927 27 residues pruned to eliminate duplicates Z: 11 3.208 1.938 0.408 0.243 0.500 0.200 CB 1.001 11 residues pruned to eliminate duplicates Z: 7 6.888 1.949 0.642 0.370 0.667 0.333 CB 1.515 7 residues pruned to eliminate duplicates Z: 21 10.077 1.845 0.457 0.351 0.850 0.400 CB 1.159 21 residues pruned to eliminate duplicates Z: 18 9.972 1.869 0.509 0.410 0.765 0.529 CB 1.233 18 residues pruned to eliminate duplicates Z: 20 11.798 1.885 0.507 0.393 0.895 0.421 CB 1.194 20 residues pruned to eliminate duplicates Z: 15 11.580 1.949 0.596 0.400 0.857 0.571 CB 1.289 15 residues pruned to eliminate duplicates Z: 39 17.207 1.815 0.541 0.550 0.842 0.553 CB 1.128 37 residues pruned to eliminate duplicates Z: 6 3.322 1.580 0.419 0.338 0.800 0.600 CB 0.988 Z: 6 2.198 1.442 0.717 0.231 0.800 0.200 CB 0.680 Z: 6 3.311 1.270 0.476 0.318 1.000 0.400 CB 0.965 6 residues pruned to eliminate duplicates 6 1.768 1.456 -0.027 0.534 0.800 0.200 CB 0.674 ? Z: 6 3.909 1.513 0.653 0.405 0.800 0.800 O 0.965 Z: 6 7.713 1.585 1.010 0.648 0.800 0.600 N 1.179 16 residues pruned to eliminate duplicates Z: 6 7.364 1.509 0.581 0.739 1.000 0.200 C 1.115 6 residues pruned to eliminate duplicates Z: 7 6.969 1.696 0.175 0.515 1.000 0.667 CB 1.408 7 residues pruned to eliminate duplicates Z: 11 6.599 1.687 0.379 0.368 0.700 0.200 CB 1.477 11 residues pruned to eliminate duplicates Z: 13 7.049 1.753 0.543 0.249 0.667 0.000 CB 1.506 13 residues pruned to eliminate duplicates Z: 7 5.142 1.968 0.103 0.325 0.833 0.333 CB 1.407 7 residues pruned to eliminate duplicates Z: 10 8.033 1.704 0.503 0.303 0.889 0.444 CB 1.464 32 residues pruned to eliminate duplicates Z: 19 8.580 1.851 0.493 0.316 0.778 0.444 CB 1.153 24 residues pruned to eliminate duplicates Z: 16 13.841 1.939 0.418 0.679 0.933 0.733 CB 1.182 16 residues pruned to eliminate duplicates Z: 23 9.605 1.785 0.444 0.326 0.773 0.318 CB 1.244 23 residues pruned to eliminate duplicates Z: 20 18.400 1.970 0.538 0.540 0.947 0.684 CB 1.415 32 residues pruned to eliminate duplicates Z: 13 18.539 2.099 0.506 0.815 0.917 0.917 CB 1.405 13 residues pruned to eliminate duplicates Z: 14 17.217 2.071 0.506 0.812 0.846 0.846 CB 1.379 14 residues pruned to eliminate duplicates Z: 11 11.876 2.088 0.448 0.682 0.900 0.500 CB 1.167 11 residues pruned to eliminate duplicates Z: 13 14.753 2.053 0.703 0.640 0.750 0.583 CB 1.424 12 residues pruned to eliminate duplicates Z: 12 10.584 1.965 0.427 0.789 0.818 0.636 CB 1.079 12 residues pruned to eliminate duplicates Z: 13 11.870 2.117 0.360 0.549 0.750 0.500 CB 1.514 12 residues pruned to eliminate duplicates Z: 10 7.255 1.856 0.762 0.733 0.889 0.444 CB 0.674 12 residues pruned to eliminate duplicates Z: 17 13.106 1.799 0.808 0.581 0.875 0.562 CB 1.065 17 residues pruned to eliminate duplicates Z: 23 15.527 1.940 0.439 0.536 0.864 0.545 CB 1.326 19 residues pruned to eliminate duplicates Z: 6 2.676 1.593 0.776 0.213 0.800 0.200 CB 0.741 6 residues pruned to eliminate duplicates Z: 8 8.700 2.138 0.681 0.683 1.000 0.714 CB 0.774 8 residues pruned to eliminate duplicates Z: 28 14.418 1.920 0.279 0.588 0.852 0.630 CB 1.219 40 residues pruned to eliminate duplicates 465 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 7 D: 8 E: 7 F: 8 G: 6 H: 7 I: 9 J: 6 K: 7 L: 9 M: 11 N: 8 O: 11 P: 9 Q: 15 R: 7 S: 10 T: 29 U: 9 V: 13 W: 20 X: 11 Y: 20 Z: 11 Z: 6 Z: 12 Z: 22 Z: 19 Z: 18 Z: 26 Z: 9 Z: 10 Z: 43 Z: 27 CC for partial structure against native data = 17.27 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.484, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.552, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.728 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.745 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: 7 3.532 1.960 0.024 0.378 0.667 0.167 CB 1.227 B: 11 16.246 1.958 0.376 0.810 1.000 0.700 CB 1.456 C: 12 5.447 1.758 0.305 0.731 0.727 0.727 CB 0.800 D: 8 8.267 1.792 0.510 0.493 0.857 0.714 CB 1.356 E: 7 8.414 1.763 0.480 0.565 1.000 0.667 CB 1.236 7 residues pruned to eliminate duplicates F: 10 19.690 2.065 0.530 0.875 1.000 0.778 CB 1.511 11 residues pruned to eliminate duplicates G: 12 12.005 1.934 0.496 0.849 0.909 0.818 CB 1.019 12 residues pruned to eliminate duplicates H: 10 10.011 2.001 0.341 0.825 0.889 0.667 CB 1.056 I: 11 16.243 1.856 0.519 0.823 0.900 0.700 CB 1.531 J: 12 7.209 1.871 0.313 0.413 0.818 0.364 CB 1.184 K: 7 6.452 1.992 0.173 0.692 0.833 0.500 CB 1.135 L: 11 7.530 1.882 0.542 0.363 0.700 0.200 CB 1.358 M: 18 14.727 1.765 0.510 0.874 0.941 0.765 CB 1.037 N: 8 8.532 1.918 0.489 0.599 1.000 0.571 CB 1.027 O: 7 5.503 1.779 0.341 0.518 0.833 0.833 CB 1.110 P: 9 5.788 1.784 0.489 0.751 0.875 0.625 CB 0.704 Q: 9 13.459 2.029 0.580 0.797 0.750 0.625 CB 1.526 9 residues pruned to eliminate duplicates R: 7 7.820 1.956 0.142 0.648 0.833 0.667 O 1.494 S: 7 6.311 1.790 0.150 0.658 1.000 0.833 CB 1.081 T: 6 9.372 1.940 0.714 0.863 0.800 0.800 CB 1.156 U: 17 11.003 1.783 0.537 0.831 0.875 0.750 CB 0.862 17 residues pruned to eliminate duplicates V: 10 10.561 1.988 0.656 0.859 0.889 0.778 CB 0.885 W: 9 15.160 2.017 0.475 0.782 0.875 0.625 N 1.606 X: 12 12.065 1.797 0.644 0.767 0.818 0.455 CB 1.188 Y: 11 12.091 1.928 0.242 0.801 0.900 0.400 O 1.364 10 residues pruned to eliminate duplicates Z: 8 2.873 1.364 0.457 0.341 0.857 0.429 O 0.758 Z: 10 6.178 1.868 0.376 0.215 1.000 0.333 CB 1.120 Z: 13 7.882 1.853 0.447 0.272 0.833 0.250 CB 1.319 Z: 7 8.852 1.785 0.652 0.703 0.833 0.500 CB 1.222 Z: 7 3.060 1.462 0.241 0.484 0.667 0.667 C 1.050 Z: 7 7.676 1.781 0.650 0.471 0.833 0.667 N 1.317 Z: 13 6.743 1.760 0.484 0.298 0.917 0.417 N 1.018 12 residues pruned to eliminate duplicates Z: 13 12.146 1.727 0.492 0.656 0.917 0.583 CB 1.284 Z: 7 5.728 1.880 0.054 0.714 1.000 1.000 CB 0.972 Z: 9 7.633 1.778 0.288 0.492 1.000 0.500 CB 1.189 Z: 12 19.898 1.805 0.700 0.858 1.000 0.727 O 1.440 11 residues pruned to eliminate duplicates Z: 6 5.974 1.713 0.739 0.423 0.800 0.600 CB 1.214 Z: 11 12.519 1.827 0.805 0.757 0.800 0.700 N 1.194 11 residues pruned to eliminate duplicates Z: 7 5.465 1.540 0.649 0.431 0.833 0.500 N 1.132 Z: 12 13.333 2.011 0.561 0.573 0.909 0.545 CB 1.314 Z: 10 8.904 1.969 0.225 0.888 0.778 0.778 CB 1.140 10 residues pruned to eliminate duplicates Z: 12 13.220 1.687 0.616 0.840 0.909 0.909 N 1.200 12 residues pruned to eliminate duplicates Z: 7 9.796 2.037 0.250 0.585 1.000 0.833 CB 1.448 Z: 7 7.625 1.811 0.505 0.547 0.833 0.500 CB 1.309 Z: 8 5.709 1.731 0.606 0.588 0.714 0.286 CB 0.999 Z: 11 4.282 1.870 0.292 0.320 0.600 0.200 CB 1.140 Z: 8 6.305 1.800 -0.062 0.834 0.857 0.714 CB 1.234 Z: 6 3.291 1.395 0.403 0.338 0.800 0.600 N 1.122 8 residues pruned to eliminate duplicates Z: 6 2.930 1.597 0.226 0.627 0.600 0.400 CB 0.990 Z: 7 2.523 1.630 0.078 0.598 0.667 0.500 CB 0.801 Z: 8 6.277 1.830 0.663 0.530 0.857 0.714 CB 0.883 11 residues pruned to eliminate duplicates Z: 11 7.379 1.875 0.539 0.225 0.800 0.400 CB 1.394 11 residues pruned to eliminate duplicates Z: 8 7.477 1.828 0.492 0.725 1.000 0.429 CB 0.846 Z: 8 5.375 1.740 0.279 0.340 0.857 0.714 N 1.268 Z: 8 10.607 1.731 0.291 0.821 1.000 0.857 O 1.358 8 residues pruned to eliminate duplicates Z: 6 6.815 1.764 0.393 0.601 0.800 0.800 C 1.408 Z: 8 3.321 1.542 0.075 0.395 0.857 0.571 CB 0.988 Z: 9 4.851 1.592 0.248 0.372 0.875 0.500 CB 1.132 Z: 6 2.582 1.514 0.157 0.459 0.600 0.600 O 1.147 Z: 8 9.480 2.051 0.388 0.659 0.714 0.571 CB 1.520 8 residues pruned to eliminate duplicates Z: 10 11.153 1.787 0.194 0.878 1.000 0.889 CB 1.264 8 residues pruned to eliminate duplicates Z: 6 2.362 1.584 -0.045 0.322 0.800 0.400 CB 1.061 Z: 10 7.353 1.954 0.268 0.764 1.000 0.444 CB 0.783 10 residues pruned to eliminate duplicates Z: 9 6.739 1.671 0.184 0.806 1.000 0.750 CB 0.922 Z: 8 4.732 1.474 0.453 0.371 0.857 0.429 N 1.118 Z: 9 11.924 1.802 0.376 0.651 1.000 0.875 CB 1.478 7 residues pruned to eliminate duplicates Z: 16 9.108 1.782 0.047 0.556 0.933 0.600 CB 1.280 Z: 9 7.011 1.918 0.241 0.505 0.750 0.250 CB 1.382 8 residues pruned to eliminate duplicates Z: 9 8.786 1.921 0.594 0.458 0.750 0.500 CB 1.411 8 residues pruned to eliminate duplicates Z: 9 7.445 1.902 -0.103 0.753 0.875 0.750 CB 1.407 Z: 13 5.595 1.701 -0.039 0.650 0.750 0.500 CB 1.145 Z: 9 8.585 1.801 0.723 0.566 0.875 0.375 CB 1.049 12 residues pruned to eliminate duplicates Z: 6 3.681 1.432 0.501 0.429 0.800 0.600 CB 1.031 Z: 7 4.012 1.682 0.346 0.482 0.833 0.500 CB 0.884 7 residues pruned to eliminate duplicates Z: 9 4.685 1.810 0.290 0.378 0.750 0.500 CB 1.077 9 residues pruned to eliminate duplicates Z: 6 4.069 1.527 0.376 0.315 0.800 0.400 CB 1.328 Z: 9 6.756 1.939 0.457 0.572 0.750 0.500 CB 1.052 9 residues pruned to eliminate duplicates Z: 7 5.437 1.580 0.517 0.311 0.833 0.500 C 1.370 Z: 9 6.962 1.615 0.423 0.761 0.875 0.875 CB 0.971 6 residues pruned to eliminate duplicates Z: 14 12.997 1.848 0.647 0.854 1.000 0.846 CB 0.875 15 residues pruned to eliminate duplicates Z: 11 5.790 1.663 0.675 0.377 0.600 0.300 CB 1.249 Z: 9 3.709 1.957 -0.079 0.681 0.875 0.625 CB 0.704 9 residues pruned to eliminate duplicates Z: 6 5.289 1.951 0.161 0.579 1.000 0.800 CB 0.968 6 residues pruned to eliminate duplicates Z: 16 12.248 1.732 0.411 0.862 0.867 0.733 CB 1.096 Z: 10 8.514 1.776 0.154 0.631 0.889 0.667 CB 1.377 Z: 11 2.987 1.731 -0.002 0.197 0.700 0.400 CB 1.120 Z: 7 4.329 1.825 0.052 0.493 1.000 0.500 CB 0.927 Z: 7 5.481 1.807 0.194 0.806 0.833 0.833 CB 0.954 7 residues pruned to eliminate duplicates Z: 17 8.829 1.758 0.421 0.371 0.875 0.375 CB 1.160 Z: 6 3.287 1.657 0.184 0.304 0.800 0.600 CB 1.165 Z: 11 8.515 1.804 0.326 0.489 0.900 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 6 6.590 1.787 0.175 0.610 0.800 0.800 CA 1.581 Z: 7 6.389 1.793 0.547 0.752 0.833 0.667 CB 0.901 Z: 7 6.855 1.770 0.236 0.821 1.000 0.500 CB 0.968 7 residues pruned to eliminate duplicates Z: 14 10.100 1.903 0.428 0.470 0.846 0.385 CB 1.256 14 residues pruned to eliminate duplicates Z: 7 10.423 1.871 0.592 0.497 1.000 0.500 CB 1.434 Z: 11 11.359 1.756 0.335 0.802 1.000 0.800 CB 1.176 11 residues pruned to eliminate duplicates Z: 14 6.071 1.838 0.282 0.320 0.769 0.538 CB 1.134 Z: 10 16.871 1.986 0.608 0.872 1.000 0.778 N 1.284 8 residues pruned to eliminate duplicates Z: 8 7.068 1.731 0.574 0.575 0.857 0.571 CB 1.065 Z: 8 4.005 1.815 0.330 0.387 0.714 0.714 CB 0.990 Z: 8 14.086 1.947 0.443 0.756 1.000 0.714 N 1.509 Z: 12 13.866 1.998 0.411 0.863 1.000 0.636 CB 1.088 12 residues pruned to eliminate duplicates Z: 6 6.364 1.633 0.415 0.723 0.800 0.800 CB 1.259 7 residues pruned to eliminate duplicates Z: 7 5.238 1.919 0.260 0.528 1.000 0.667 CB 0.861 7 residues pruned to eliminate duplicates Z: 8 4.603 1.928 0.077 0.798 0.714 0.571 CB 0.904 Z: 11 6.354 1.741 0.594 0.422 0.700 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 7 7.976 1.855 0.244 0.526 1.000 0.833 CB 1.375 7 residues pruned to eliminate duplicates Z: 7 7.652 1.634 0.954 0.829 0.667 0.667 O 1.105 7 residues pruned to eliminate duplicates Z: 10 12.552 1.808 0.618 0.812 0.889 0.667 N 1.227 10 residues pruned to eliminate duplicates Z: 6 5.011 1.911 -0.194 0.625 1.000 0.600 CB 1.293 6 residues pruned to eliminate duplicates Z: 11 17.006 1.870 0.329 0.863 1.000 0.900 O 1.588 13 residues pruned to eliminate duplicates Z: 10 4.818 1.831 0.738 0.722 0.778 0.667 CB 0.531 11 residues pruned to eliminate duplicates Z: 10 15.691 1.937 0.181 0.868 1.000 1.000 N 1.671 10 residues pruned to eliminate duplicates Z: 14 8.370 1.928 0.265 0.342 0.769 0.462 CB 1.471 13 residues pruned to eliminate duplicates Z: 11 14.705 1.930 0.539 0.774 0.900 0.800 N 1.365 9 residues pruned to eliminate duplicates Z: 10 14.369 1.939 0.787 0.788 0.889 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 11 8.047 1.820 0.540 0.750 0.800 0.600 CB 0.908 11 residues pruned to eliminate duplicates Z: 9 9.353 1.954 0.796 0.586 0.750 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 10 5.317 1.646 0.569 0.503 0.889 0.444 CB 0.770 Z: 6 5.073 1.740 0.530 0.440 0.800 0.400 N 1.133 Z: 11 7.406 1.836 0.112 0.352 0.900 0.500 N 1.495 11 residues pruned to eliminate duplicates Z: 6 2.636 1.503 -0.041 0.488 0.800 0.600 O 1.034 Z: 6 5.799 1.863 0.237 0.762 0.800 0.600 CB 1.115 6 residues pruned to eliminate duplicates 6 1.330 1.560 0.105 0.298 1.000 0.600 CB 0.432 ? Z: 8 5.028 1.798 -0.002 0.584 0.857 0.571 CB 1.140 Z: 7 6.982 1.814 0.614 0.788 0.667 0.333 CB 1.134 Z: 10 7.614 1.933 0.191 0.460 0.778 0.444 N 1.476 7 residues pruned to eliminate duplicates Z: 6 3.779 1.889 0.425 0.792 1.000 0.400 CB 0.486 Z: 6 5.283 1.811 0.040 0.683 0.800 0.800 CB 1.326 Z: 12 16.437 1.787 0.701 0.878 1.000 0.818 CB 1.184 12 residues pruned to eliminate duplicates Z: 16 8.035 1.599 0.278 0.498 0.933 0.333 N 1.090 16 residues pruned to eliminate duplicates Z: 6 3.561 1.927 0.116 0.372 1.000 0.600 CB 0.849 Z: 6 6.580 1.872 0.077 0.680 1.000 0.600 CB 1.238 Z: 7 6.349 1.809 0.396 0.557 0.833 0.667 CB 1.165 7 residues pruned to eliminate duplicates Z: 11 6.989 1.873 0.227 0.289 0.800 0.200 N 1.524 11 residues pruned to eliminate duplicates Z: 8 7.705 1.897 0.146 0.439 0.857 0.429 N 1.664 7 residues pruned to eliminate duplicates Z: 6 8.223 1.935 0.253 0.786 1.000 0.400 CB 1.179 6 residues pruned to eliminate duplicates Z: 6 3.099 1.378 0.671 0.481 0.600 0.600 CB 1.022 Z: 12 3.519 1.337 0.494 0.323 0.727 0.636 CB 0.888 Z: 6 5.231 1.776 0.453 0.675 1.000 0.600 CB 0.771 Z: 6 2.474 1.397 0.750 0.302 0.600 0.400 CB 0.940 Z: 16 15.862 2.047 0.344 0.547 0.933 0.667 CB 1.524 10 residues pruned to eliminate duplicates Z: 6 5.036 1.383 0.404 0.619 1.000 0.800 C 1.037 Z: 11 10.156 1.739 0.492 0.527 0.800 0.500 CB 1.506 10 residues pruned to eliminate duplicates Z: 7 4.850 1.805 0.519 0.499 0.500 0.500 CB 1.446 Z: 7 3.583 1.643 0.853 0.298 0.500 0.500 N 1.203 Z: 9 6.424 1.703 0.199 0.437 1.000 0.625 CB 1.188 Z: 6 3.715 1.685 0.469 0.486 0.600 0.600 O 1.134 Z: 10 4.564 1.637 0.438 0.319 0.667 0.333 CB 1.183 6 1.824 1.650 0.585 0.237 0.400 0.200 CB 1.059 ? Z: 11 5.106 1.609 0.243 0.326 0.900 0.600 CB 1.086 Z: 6 3.666 1.764 0.510 0.371 0.600 0.200 CB 1.178 Z: 14 14.967 1.833 0.522 0.833 0.923 0.769 CB 1.209 14 residues pruned to eliminate duplicates Z: 8 9.429 1.764 0.644 0.529 0.857 0.571 O 1.393 8 residues pruned to eliminate duplicates Z: 8 5.406 1.936 0.372 0.575 0.857 0.714 CB 0.835 Z: 13 17.924 1.805 0.558 0.855 0.917 0.917 CB 1.482 13 residues pruned to eliminate duplicates Z: 6 2.964 1.709 0.404 0.668 0.800 0.800 CB 0.591 Z: 6 3.636 1.418 0.391 0.409 1.000 0.400 CB 0.907 Z: 8 5.888 1.901 0.284 0.258 0.857 0.429 CB 1.402 8 residues pruned to eliminate duplicates Z: 13 16.825 1.811 0.380 0.879 1.000 0.833 CB 1.410 13 residues pruned to eliminate duplicates Z: 6 2.364 1.281 0.420 0.299 0.800 0.600 CB 0.909 Z: 7 3.505 1.623 0.212 0.249 0.833 0.667 CB 1.165 Z: 8 4.146 1.324 0.799 0.369 0.857 0.429 N 0.883 Z: 11 7.378 1.750 0.355 0.629 1.000 0.600 CB 0.872 Z: 8 5.700 1.514 0.534 0.664 0.714 0.571 O 1.115 Z: 6 6.242 1.849 0.124 0.790 1.000 0.800 N 1.041 6 residues pruned to eliminate duplicates Z: 9 7.828 1.804 0.185 0.596 1.000 0.625 CB 1.182 Z: 9 4.309 1.778 0.680 0.181 0.750 0.375 CB 0.998 Z: 7 3.304 1.507 0.463 0.463 0.667 0.333 CB 0.954 Z: 10 4.318 1.358 0.600 0.367 0.889 0.444 CB 0.859 7 residues pruned to eliminate duplicates Z: 10 7.186 1.712 0.411 0.476 0.889 0.556 CB 1.143 12 residues pruned to eliminate duplicates Z: 8 8.000 1.762 0.117 0.670 0.857 0.571 CB 1.532 15 residues pruned to eliminate duplicates Z: 8 4.289 1.515 0.183 0.692 0.857 0.286 CB 0.885 8 residues pruned to eliminate duplicates Z: 7 3.412 1.810 -0.053 0.763 1.000 0.667 CB 0.643 7 residues pruned to eliminate duplicates 6 1.384 1.375 0.026 0.380 0.800 0.400 CB 0.623 ? Z: 13 18.031 1.783 0.544 0.898 0.917 0.833 N 1.476 11 residues pruned to eliminate duplicates Z: 7 5.004 1.771 0.159 0.678 0.833 0.833 CB 1.014 Z: 6 5.123 1.643 0.421 0.599 0.800 0.600 CB 1.116 Z: 10 2.527 1.427 0.179 0.166 0.667 0.222 CB 1.127 Z: 8 10.717 1.839 0.868 0.722 1.000 0.857 CB 0.965 5 residues pruned to eliminate duplicates Z: 13 10.272 1.597 0.556 0.521 0.917 0.250 CB 1.275 13 residues pruned to eliminate duplicates Z: 6 5.782 1.768 0.243 0.578 1.000 0.600 CB 1.092 Z: 10 3.566 1.674 -0.119 0.544 0.889 0.444 CB 0.868 10 residues pruned to eliminate duplicates Z: 6 3.992 1.480 0.903 0.374 0.800 0.400 CB 0.906 Z: 14 5.976 1.827 0.166 0.375 0.692 0.462 N 1.284 Z: 6 2.096 1.468 0.185 0.402 0.600 0.600 N 0.996 Z: 10 4.241 1.504 0.177 0.405 0.778 0.444 CB 1.134 Z: 13 9.483 1.647 0.237 0.520 1.000 0.417 CB 1.318 11 residues pruned to eliminate duplicates Z: 6 5.789 1.428 0.424 0.480 1.000 0.600 CB 1.299 Z: 9 7.900 1.693 0.184 0.734 0.875 0.625 N 1.291 9 residues pruned to eliminate duplicates Z: 7 7.043 2.027 0.073 0.559 0.833 0.667 CB 1.498 7 residues pruned to eliminate duplicates Z: 6 5.493 1.667 0.216 0.622 1.000 0.800 N 1.081 Z: 6 5.295 1.621 0.150 0.527 1.000 0.800 CB 1.236 Z: 12 3.307 1.422 0.541 0.177 0.727 0.273 CB 0.924 Z: 8 2.265 1.725 -0.058 0.302 0.571 0.571 CB 1.149 5 residues pruned to eliminate duplicates Z: 7 2.956 1.702 0.078 0.469 0.667 0.667 CB 1.017 Z: 8 5.708 1.692 0.922 0.526 0.571 0.286 CB 1.132 8 residues pruned to eliminate duplicates Z: 11 13.663 1.904 0.599 0.768 0.900 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 8 6.076 1.801 0.086 0.557 1.000 0.571 CB 1.111 9 residues pruned to eliminate duplicates Z: 13 8.213 1.871 0.099 0.518 0.833 0.417 CB 1.359 Z: 6 2.013 1.350 0.055 0.578 0.800 0.600 CB 0.733 Z: 10 14.100 1.982 0.388 0.592 1.000 0.778 CB 1.565 10 residues pruned to eliminate duplicates Z: 14 5.907 1.874 -0.142 0.440 0.923 0.538 CB 1.174 14 residues pruned to eliminate duplicates Z: 8 4.880 1.773 0.129 0.443 0.857 0.714 N 1.140 Z: 7 4.943 1.676 0.244 0.561 1.000 1.000 CB 0.913 Z: 14 4.055 1.639 0.182 0.385 0.615 0.385 CB 1.067 Z: 15 5.235 1.469 0.796 0.321 0.714 0.286 CB 0.904 Z: 8 4.770 1.787 0.226 0.828 1.000 0.714 CB 0.620 8 residues pruned to eliminate duplicates Z: 11 6.232 1.825 0.473 0.429 0.700 0.700 CB 1.127 6 residues pruned to eliminate duplicates Z: 15 11.190 1.681 0.393 0.843 1.000 0.786 CB 0.951 9 residues pruned to eliminate duplicates Z: 10 6.351 1.772 0.495 0.758 1.000 0.778 CB 0.635 10 residues pruned to eliminate duplicates Z: 11 4.727 1.551 0.475 0.273 0.700 0.400 CB 1.208 18 residues pruned to eliminate duplicates Z: 6 3.011 1.470 0.761 0.236 0.600 0.200 CB 1.178 Z: 8 4.798 1.891 -0.039 0.849 1.000 0.857 CB 0.740 6 residues pruned to eliminate duplicates Z: 11 3.321 1.746 0.177 0.341 0.600 0.400 CB 1.013 Z: 6 2.898 1.055 0.667 0.629 1.000 0.400 N 0.653 Z: 6 7.052 1.858 0.424 0.714 0.800 0.800 O 1.228 Z: 9 2.857 1.760 0.210 0.309 0.625 0.375 CB 0.938 11 residues pruned to eliminate duplicates Z: 6 2.267 1.720 0.496 0.100 0.600 0.400 CB 1.094 7 1.976 1.442 -0.025 0.407 0.667 0.333 CB 0.949 ? Z: 6 2.849 1.381 -0.019 0.457 1.000 0.800 N 0.982 Z: 6 3.762 1.560 0.608 0.386 0.800 0.600 CB 0.946 Z: 9 6.807 1.918 0.288 0.487 0.625 0.500 N 1.579 9 residues pruned to eliminate duplicates Z: 8 2.118 1.667 -0.164 0.329 0.857 0.286 CB 0.809 Z: 8 5.409 1.684 0.174 0.610 0.857 0.571 CB 1.086 8 residues pruned to eliminate duplicates Z: 8 2.941 1.432 0.950 0.194 0.571 0.143 CB 1.003 6 1.264 1.598 -0.232 0.296 0.600 0.600 CB 0.965 ? Z: 14 8.549 1.889 0.356 0.322 0.846 0.462 CB 1.331 12 residues pruned to eliminate duplicates Z: 8 3.978 1.557 0.279 0.328 0.857 0.571 CB 1.064 Z: 6 2.047 1.507 0.492 0.297 0.600 0.600 CB 0.851 Z: 9 4.873 1.818 0.365 0.685 0.750 0.500 CB 0.781 4 residues pruned to eliminate duplicates Z: 8 2.878 1.684 -0.011 0.514 0.714 0.286 CB 0.901 5 residues pruned to eliminate duplicates Z: 6 8.686 1.978 0.695 0.575 0.800 0.600 CB 1.347 Z: 8 10.667 1.668 0.559 0.840 1.000 0.857 CB 1.158 8 residues pruned to eliminate duplicates Z: 6 2.241 1.529 0.456 0.202 0.600 0.200 N 1.069 Z: 18 7.776 1.638 0.580 0.293 0.765 0.471 CB 1.201 20 residues pruned to eliminate duplicates Z: 10 4.282 1.452 0.445 0.328 0.889 0.333 CB 0.924 Z: 7 4.027 1.851 -0.034 0.580 0.833 0.667 CB 1.021 Z: 7 5.659 1.842 0.295 0.577 0.833 0.667 CB 1.079 Z: 16 5.500 1.513 0.447 0.329 0.800 0.400 CB 0.978 6 1.792 1.474 0.241 0.670 0.800 0.600 CB 0.468 ? Z: 7 5.207 1.824 0.044 0.809 1.000 0.833 CB 0.853 7 residues pruned to eliminate duplicates Z: 7 5.215 1.963 0.028 0.421 0.833 0.333 CB 1.375 Z: 10 2.932 1.425 0.210 0.289 0.778 0.667 CB 0.923 Z: 24 9.960 1.825 0.282 0.396 0.826 0.478 CB 1.199 24 residues pruned to eliminate duplicates Z: 11 3.052 1.473 0.476 0.177 0.700 0.400 N 0.936 7 residues pruned to eliminate duplicates Z: 8 3.255 1.352 0.328 0.195 0.857 0.286 N 1.151 Z: 11 6.220 1.588 0.312 0.471 0.900 0.600 CB 1.081 10 residues pruned to eliminate duplicates Z: 13 14.564 2.022 0.521 0.742 0.917 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 6 2.228 1.717 0.509 0.213 0.800 0.600 CB 0.674 Z: 9 4.481 1.528 0.553 0.507 0.750 0.250 CB 0.884 Z: 8 3.180 1.511 0.142 0.296 0.857 0.429 O 1.020 Z: 6 3.643 1.438 0.634 0.438 0.800 0.600 CB 0.925 Z: 8 4.110 1.505 0.136 0.551 0.714 0.286 CB 1.211 Z: 31 20.148 1.976 0.433 0.429 0.933 0.600 CB 1.498 31 residues pruned to eliminate duplicates Z: 13 3.393 1.564 0.682 0.203 0.417 0.167 O 1.271 6 1.718 1.091 0.957 0.293 0.600 0.400 C 0.757 ? Z: 6 3.549 1.381 0.577 0.393 0.800 0.600 N 1.020 6 residues pruned to eliminate duplicates Z: 9 3.407 1.533 0.615 0.268 0.750 0.375 N 0.844 Z: 19 8.255 1.554 0.495 0.474 0.722 0.278 O 1.191 8 residues pruned to eliminate duplicates Z: 14 11.393 1.861 0.636 0.474 0.846 0.385 CB 1.259 14 residues pruned to eliminate duplicates Z: 6 2.433 1.098 0.248 0.671 1.000 0.600 CB 0.678 7 1.451 1.607 0.100 0.245 0.500 0.500 CB 0.899 ? Z: 10 7.770 1.813 0.636 0.392 0.778 0.444 CB 1.259 6 1.841 1.728 -0.061 0.112 0.600 0.200 CB 1.381 ? Z: 6 3.142 1.658 -0.119 0.351 0.800 0.400 CB 1.413 Z: 14 4.241 1.709 0.128 0.656 0.769 0.615 CB 0.686 11 residues pruned to eliminate duplicates Z: 6 8.746 2.112 0.091 0.765 1.000 0.800 CB 1.342 7 residues pruned to eliminate duplicates Z: 14 9.016 2.087 0.170 0.443 0.769 0.462 CB 1.411 14 residues pruned to eliminate duplicates Z: 6 2.622 1.435 0.652 0.299 0.600 0.600 N 1.031 Z: 18 8.457 1.800 0.295 0.377 0.765 0.294 CB 1.311 14 residues pruned to eliminate duplicates Z: 14 5.275 1.670 0.259 0.250 0.769 0.385 CB 1.206 12 residues pruned to eliminate duplicates Z: 14 16.272 1.694 0.512 0.796 1.000 0.615 CB 1.360 14 residues pruned to eliminate duplicates Z: 7 3.673 1.749 -0.001 0.784 0.833 0.833 CB 0.802 Z: 8 3.457 1.596 0.287 0.315 0.857 0.286 CB 0.910 Z: 9 4.257 1.990 0.216 0.280 0.875 0.250 CB 0.912 Z: 12 4.499 1.706 0.498 0.336 0.545 0.455 CB 1.164 12 residues pruned to eliminate duplicates Z: 6 2.591 1.263 0.649 0.298 1.000 0.800 CB 0.698 Z: 8 5.045 1.427 0.453 0.558 0.857 0.571 O 1.014 Z: 8 2.402 1.309 0.457 0.255 0.714 0.429 CB 0.882 Z: 7 4.514 1.562 0.421 0.537 0.833 0.667 O 0.961 7 residues pruned to eliminate duplicates Z: 6 2.031 1.534 0.055 0.277 0.800 0.200 N 0.903 Z: 6 3.868 1.512 0.298 0.591 0.800 0.600 O 1.010 Z: 9 2.110 1.585 0.709 0.228 0.750 0.375 CB 0.505 Z: 13 10.355 1.880 0.543 0.518 0.833 0.583 CB 1.215 13 residues pruned to eliminate duplicates Z: 12 10.037 1.921 0.342 0.547 0.909 0.455 CB 1.233 12 residues pruned to eliminate duplicates Z: 7 2.428 1.255 0.079 0.448 1.000 0.667 C 0.772 Z: 9 5.024 1.408 0.788 0.360 0.875 0.500 CB 0.937 Z: 7 6.893 2.056 0.389 0.573 1.000 0.667 CB 0.919 7 residues pruned to eliminate duplicates Z: 7 2.595 1.574 0.501 0.402 0.833 0.167 CB 0.596 5 residues pruned to eliminate duplicates Z: 9 2.399 1.346 0.161 0.425 0.750 0.500 CB 0.782 Z: 10 3.693 1.575 0.434 0.191 0.778 0.556 CB 1.014 Z: 9 12.587 1.728 0.558 0.618 1.000 0.750 CB 1.479 9 residues pruned to eliminate duplicates Z: 7 10.855 1.951 0.370 0.676 1.000 0.833 CB 1.411 6 residues pruned to eliminate duplicates Z: 10 2.804 1.268 0.441 0.242 0.667 0.333 N 1.035 Z: 11 4.602 1.717 0.257 0.768 0.900 0.500 CB 0.591 11 residues pruned to eliminate duplicates Z: 17 11.941 1.750 0.432 0.441 0.875 0.500 N 1.448 15 residues pruned to eliminate duplicates Z: 15 8.785 1.587 0.349 0.419 0.929 0.357 O 1.286 19 residues pruned to eliminate duplicates Z: 10 4.219 1.732 0.974 0.389 0.667 0.556 CB 0.694 10 residues pruned to eliminate duplicates Z: 6 2.193 1.286 0.863 0.292 0.800 0.600 CB 0.646 Z: 8 4.637 1.354 0.512 0.547 0.857 0.429 N 0.954 Z: 11 2.313 1.413 0.459 0.183 0.600 0.100 CB 0.867 Z: 6 3.452 1.218 0.354 0.579 0.800 0.600 N 1.084 Z: 12 6.869 1.645 0.160 0.711 0.909 0.727 N 0.987 21 residues pruned to eliminate duplicates Z: 12 8.212 1.726 0.407 0.640 0.727 0.727 O 1.229 27 residues pruned to eliminate duplicates Z: 6 3.527 1.641 0.428 0.298 0.800 0.400 CB 1.053 Z: 6 3.774 1.129 0.578 0.850 1.000 1.000 CA 0.702 Using tripeptides from previous cycle as seeds Z: 7 3.784 1.743 0.555 0.214 0.667 0.333 CB 1.197 7 residues pruned to eliminate duplicates Z: 12 7.293 1.889 0.255 0.394 0.727 0.273 CB 1.426 21 residues pruned to eliminate duplicates Z: 6 4.999 1.746 0.393 0.309 0.800 0.400 CB 1.419 6 residues pruned to eliminate duplicates Z: 9 9.586 2.020 0.443 0.559 0.750 0.375 CB 1.464 14 residues pruned to eliminate duplicates Z: 10 12.594 1.733 0.612 0.626 1.000 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 7 13.818 1.920 0.717 0.703 1.000 0.667 CB 1.423 7 residues pruned to eliminate duplicates Z: 10 10.219 1.715 0.490 0.502 1.000 0.556 CB 1.330 10 residues pruned to eliminate duplicates Z: 8 7.401 1.866 0.516 0.692 0.857 0.571 CB 0.968 8 residues pruned to eliminate duplicates Z: 12 8.012 1.728 0.370 0.477 0.818 0.545 N 1.278 12 residues pruned to eliminate duplicates Z: 11 7.300 1.743 0.362 0.439 0.800 0.400 CB 1.295 11 residues pruned to eliminate duplicates Z: 6 10.344 1.910 0.534 0.754 1.000 0.800 CB 1.260 6 residues pruned to eliminate duplicates Z: 6 5.514 1.381 0.642 0.392 1.000 0.800 CA 1.219 5 residues pruned to eliminate duplicates Z: 6 3.499 1.623 0.155 0.352 1.000 0.600 CB 0.979 6 residues pruned to eliminate duplicates Z: 7 7.374 1.769 0.649 0.534 0.833 0.500 CB 1.198 7 residues pruned to eliminate duplicates Z: 9 7.422 1.653 0.381 0.424 1.000 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 7 2.665 1.410 0.436 0.308 0.667 0.667 O 0.998 7 residues pruned to eliminate duplicates Z: 8 8.135 1.791 0.392 0.527 1.000 0.429 CB 1.201 8 residues pruned to eliminate duplicates Z: 6 4.485 1.550 0.751 0.167 0.800 0.400 N 1.386 Z: 6 3.700 1.557 0.628 0.395 0.800 0.200 CB 0.912 6 residues pruned to eliminate duplicates Z: 6 2.333 1.790 0.386 0.332 0.400 0.400 CB 1.264 Z: 6 2.531 1.502 0.151 0.493 1.000 1.000 CB 0.660 6 residues pruned to eliminate duplicates Z: 8 6.397 1.801 0.257 0.619 1.000 0.571 CB 0.954 9 residues pruned to eliminate duplicates Z: 6 3.140 1.429 0.553 0.437 0.800 0.400 O 0.844 6 residues pruned to eliminate duplicates Z: 7 7.827 2.072 0.358 0.527 1.000 0.500 CB 1.106 7 residues pruned to eliminate duplicates 6 1.927 1.490 0.448 0.453 0.400 0.200 O 1.048 ? Z: 6 3.211 1.239 0.546 0.374 1.000 0.400 O 0.858 6 residues pruned to eliminate duplicates Z: 10 5.624 1.565 0.125 0.435 1.000 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 10 6.357 1.664 0.369 0.530 1.000 0.667 CB 0.902 10 residues pruned to eliminate duplicates Z: 10 6.632 1.710 0.306 0.578 1.000 0.556 CB 0.918 10 residues pruned to eliminate duplicates Z: 14 13.965 1.771 0.448 0.679 0.923 0.615 CB 1.388 10 residues pruned to eliminate duplicates Z: 7 7.618 1.964 0.380 0.492 0.833 0.500 CB 1.388 7 residues pruned to eliminate duplicates Z: 10 9.366 1.903 0.295 0.440 0.889 0.333 N 1.517 10 residues pruned to eliminate duplicates Z: 10 10.833 1.867 0.525 0.389 0.889 0.667 O 1.603 10 residues pruned to eliminate duplicates Z: 8 7.476 1.857 0.217 0.580 0.857 0.429 CB 1.350 8 residues pruned to eliminate duplicates Z: 13 12.114 1.823 0.211 0.738 0.917 0.583 O 1.395 13 residues pruned to eliminate duplicates Z: 13 10.214 1.808 0.164 0.672 0.917 0.667 CB 1.304 13 residues pruned to eliminate duplicates Z: 14 12.706 1.724 0.313 0.756 1.000 0.923 O 1.240 14 residues pruned to eliminate duplicates Z: 12 7.949 1.605 0.623 0.489 0.818 0.636 N 1.137 11 residues pruned to eliminate duplicates Z: 13 11.650 1.755 0.241 0.771 0.917 0.583 O 1.326 13 residues pruned to eliminate duplicates Z: 10 7.400 1.524 0.589 0.648 0.889 0.333 CB 0.999 10 residues pruned to eliminate duplicates Z: 17 9.330 1.591 0.571 0.451 0.812 0.250 N 1.208 15 residues pruned to eliminate duplicates 6 1.998 1.684 0.332 0.419 0.400 0.400 CB 1.084 ? Z: 6 6.787 1.734 0.385 0.486 1.000 0.800 CA 1.281 8 residues pruned to eliminate duplicates Z: 7 6.455 1.510 0.769 0.371 1.000 0.500 CA 1.132 Z: 6 6.453 1.975 0.312 0.384 1.000 0.600 CB 1.259 6 residues pruned to eliminate duplicates Z: 27 8.814 1.892 0.390 0.257 0.808 0.269 CB 1.075 27 residues pruned to eliminate duplicates Z: 22 17.590 2.079 0.355 0.394 0.905 0.286 CB 1.685 22 residues pruned to eliminate duplicates Z: 31 18.507 2.014 0.382 0.423 0.967 0.533 CB 1.360 31 residues pruned to eliminate duplicates Z: 13 10.239 2.145 0.178 0.390 0.917 0.500 CB 1.435 13 residues pruned to eliminate duplicates Z: 14 9.524 1.959 0.431 0.243 0.846 0.231 N 1.500 14 residues pruned to eliminate duplicates Z: 24 16.083 1.980 0.336 0.433 0.913 0.391 CB 1.488 23 residues pruned to eliminate duplicates Z: 11 9.240 1.872 0.250 0.792 0.800 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 22 17.161 2.083 0.463 0.392 0.905 0.429 CB 1.522 22 residues pruned to eliminate duplicates Z: 32 18.861 2.033 0.502 0.381 0.871 0.452 CB 1.447 32 residues pruned to eliminate duplicates Z: 30 20.176 2.070 0.370 0.451 0.862 0.448 CB 1.613 30 residues pruned to eliminate duplicates Z: 20 17.041 2.166 0.278 0.487 0.895 0.526 CB 1.600 20 residues pruned to eliminate duplicates Z: 21 18.456 2.132 0.369 0.451 0.900 0.400 CB 1.652 21 residues pruned to eliminate duplicates Z: 23 14.260 2.029 0.426 0.327 0.818 0.364 CB 1.553 23 residues pruned to eliminate duplicates Z: 29 20.713 2.123 0.360 0.406 0.964 0.536 CB 1.552 29 residues pruned to eliminate duplicates Z: 32 19.717 2.038 0.444 0.392 0.871 0.387 CB 1.549 32 residues pruned to eliminate duplicates Z: 28 21.139 2.106 0.338 0.459 1.000 0.630 CB 1.505 30 residues pruned to eliminate duplicates Z: 30 18.726 2.095 0.329 0.395 0.931 0.517 CB 1.497 30 residues pruned to eliminate duplicates Z: 32 23.508 2.048 0.448 0.473 0.968 0.645 CB 1.513 33 residues pruned to eliminate duplicates Z: 29 20.252 2.121 0.292 0.467 0.929 0.536 CB 1.556 29 residues pruned to eliminate duplicates Z: 32 19.767 2.059 0.412 0.410 0.903 0.419 CB 1.485 32 residues pruned to eliminate duplicates Z: 8 9.359 2.093 0.396 0.567 0.714 0.429 CB 1.589 8 residues pruned to eliminate duplicates Z: 8 12.762 2.069 0.640 0.539 0.857 0.571 N 1.596 8 residues pruned to eliminate duplicates Z: 6 8.185 2.254 0.134 0.517 0.800 0.600 N 1.760 6 residues pruned to eliminate duplicates Z: 9 10.960 2.033 0.281 0.530 1.000 0.625 CB 1.445 9 residues pruned to eliminate duplicates Z: 9 11.358 1.824 0.397 0.712 0.875 0.500 O 1.486 7 residues pruned to eliminate duplicates Z: 8 18.609 1.965 0.701 0.796 1.000 0.571 O 1.624 8 residues pruned to eliminate duplicates Z: 7 18.248 2.036 0.669 0.856 1.000 0.500 O 1.616 6 residues pruned to eliminate duplicates Z: 6 14.810 2.128 0.589 0.851 1.000 0.800 O 1.450 7 residues pruned to eliminate duplicates Z: 7 16.699 1.966 0.626 0.877 1.000 0.667 CB 1.548 6 residues pruned to eliminate duplicates Z: 6 18.074 2.220 0.481 0.882 1.000 0.800 CB 1.778 6 residues pruned to eliminate duplicates Z: 14 16.032 2.082 0.683 0.541 0.923 0.692 CB 1.320 21 residues pruned to eliminate duplicates Z: 7 20.483 2.207 0.582 0.867 1.000 0.833 N 1.751 7 residues pruned to eliminate duplicates Z: 11 10.837 2.080 0.363 0.616 0.700 0.400 CB 1.547 11 residues pruned to eliminate duplicates Z: 17 10.715 2.070 0.305 0.525 0.750 0.375 CB 1.290 17 residues pruned to eliminate duplicates Z: 13 10.679 2.141 0.334 0.516 0.750 0.333 N 1.417 13 residues pruned to eliminate duplicates Z: 16 12.057 2.102 0.349 0.518 0.733 0.333 CB 1.470 16 residues pruned to eliminate duplicates Z: 24 9.522 1.981 0.260 0.417 0.696 0.348 CB 1.247 24 residues pruned to eliminate duplicates Z: 20 11.854 2.023 0.431 0.409 0.789 0.526 CB 1.309 20 residues pruned to eliminate duplicates Z: 25 11.295 1.938 0.579 0.425 0.708 0.333 CB 1.151 24 residues pruned to eliminate duplicates Z: 13 17.531 2.041 0.607 0.688 0.917 0.583 CB 1.416 21 residues pruned to eliminate duplicates Z: 8 6.836 1.946 0.005 0.636 1.000 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 10 6.575 2.034 -0.092 0.513 0.889 0.556 CB 1.318 10 residues pruned to eliminate duplicates Z: 10 5.367 1.808 -0.019 0.389 0.778 0.444 CB 1.459 10 residues pruned to eliminate duplicates Z: 12 5.536 1.925 0.255 0.372 0.727 0.455 CB 1.089 12 residues pruned to eliminate duplicates Z: 20 10.624 1.907 0.096 0.558 0.947 0.579 CB 1.163 23 residues pruned to eliminate duplicates Z: 6 6.999 1.930 0.049 0.630 1.000 0.800 CB 1.368 6 residues pruned to eliminate duplicates Z: 18 7.538 1.847 -0.004 0.521 0.882 0.412 CB 1.103 18 residues pruned to eliminate duplicates Z: 9 4.924 1.819 -0.063 0.575 0.875 0.375 CB 1.086 9 residues pruned to eliminate duplicates Z: 6 4.175 1.962 -0.298 0.625 1.000 0.200 CB 1.205 6 residues pruned to eliminate duplicates Z: 6 4.296 2.063 -0.315 0.586 1.000 0.200 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 5.880 1.919 -0.002 0.617 1.000 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 10 4.327 1.797 -0.092 0.420 1.000 0.333 CB 0.961 10 residues pruned to eliminate duplicates Z: 6 4.183 2.060 -0.243 0.492 1.000 0.400 CB 1.209 6 residues pruned to eliminate duplicates Z: 10 4.693 1.857 0.018 0.430 1.000 0.444 CB 0.890 10 residues pruned to eliminate duplicates Z: 10 6.492 1.741 0.156 0.579 0.778 0.444 N 1.281 16 residues pruned to eliminate duplicates Z: 9 8.977 1.825 0.211 0.757 1.000 0.625 CB 1.142 9 residues pruned to eliminate duplicates Z: 10 7.807 1.802 0.201 0.747 1.000 0.889 CB 0.965 10 residues pruned to eliminate duplicates Z: 8 11.220 1.887 0.465 0.647 1.000 0.571 CB 1.337 10 residues pruned to eliminate duplicates Z: 11 12.796 1.864 0.437 0.706 1.000 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 8.954 1.868 0.510 0.681 0.875 0.500 CB 1.086 9 residues pruned to eliminate duplicates Z: 8 5.537 1.762 0.549 0.533 1.000 0.286 CB 0.742 8 residues pruned to eliminate duplicates Z: 7 8.697 1.961 0.347 0.713 0.833 0.500 CB 1.330 7 residues pruned to eliminate duplicates Z: 9 8.428 1.816 0.581 0.731 0.750 0.500 N 1.124 9 residues pruned to eliminate duplicates Z: 19 8.081 1.665 0.455 0.459 0.722 0.333 CB 1.135 19 residues pruned to eliminate duplicates Z: 11 10.149 2.056 0.432 0.603 0.700 0.500 N 1.411 11 residues pruned to eliminate duplicates Z: 10 13.709 2.046 0.473 0.648 0.889 0.556 CB 1.486 10 residues pruned to eliminate duplicates Z: 13 11.270 1.726 0.335 0.841 1.000 0.667 CB 1.053 13 residues pruned to eliminate duplicates Z: 12 10.387 1.915 0.265 0.494 0.909 0.545 CB 1.431 12 residues pruned to eliminate duplicates Z: 11 9.379 1.875 0.678 0.487 0.800 0.100 N 1.194 11 residues pruned to eliminate duplicates Z: 10 16.363 1.993 0.602 0.797 1.000 0.778 CB 1.317 10 residues pruned to eliminate duplicates Z: 10 16.830 2.034 0.594 0.838 0.889 0.556 N 1.454 10 residues pruned to eliminate duplicates Z: 19 12.889 1.674 0.499 0.668 0.944 0.611 CB 1.097 10 residues pruned to eliminate duplicates Z: 14 10.250 1.763 0.549 0.784 0.769 0.385 CB 1.054 14 residues pruned to eliminate duplicates Z: 10 3.060 1.428 0.658 0.280 0.556 0.333 CB 0.994 10 residues pruned to eliminate duplicates Z: 10 4.259 1.429 0.204 0.441 1.000 0.444 CB 0.877 9 residues pruned to eliminate duplicates Z: 9 5.586 1.500 0.428 0.765 0.875 0.375 N 0.833 9 residues pruned to eliminate duplicates Z: 6 4.520 1.704 0.154 0.741 1.000 0.800 CB 0.828 6 residues pruned to eliminate duplicates Z: 13 7.475 1.822 0.299 0.418 0.750 0.333 CB 1.324 13 residues pruned to eliminate duplicates Z: 8 4.805 1.642 0.082 0.655 1.000 0.571 CB 0.885 8 residues pruned to eliminate duplicates Z: 6 4.134 1.636 -0.001 0.766 1.000 0.400 CB 0.893 8 residues pruned to eliminate duplicates Z: 9 5.816 1.785 0.437 0.597 0.750 0.500 CB 0.974 Z: 10 8.162 1.762 0.763 0.602 0.778 0.111 CB 1.021 9 residues pruned to eliminate duplicates Z: 9 8.300 1.620 0.710 0.754 0.875 0.375 CB 0.965 9 residues pruned to eliminate duplicates Z: 7 5.560 1.867 0.473 0.669 0.667 0.333 CB 1.059 7 residues pruned to eliminate duplicates Z: 8 7.258 1.813 0.658 0.695 0.714 0.143 CB 1.069 7 residues pruned to eliminate duplicates Z: 6 3.533 1.610 0.737 0.572 0.800 0.600 CB 0.659 6 residues pruned to eliminate duplicates Z: 6 4.213 1.787 0.900 0.269 0.800 0.400 CB 0.903 6 residues pruned to eliminate duplicates Z: 8 6.265 1.780 0.718 0.506 0.857 0.286 CB 0.899 8 residues pruned to eliminate duplicates Z: 12 7.177 1.716 0.344 0.476 0.818 0.455 CB 1.176 14 residues pruned to eliminate duplicates Z: 6 6.821 1.764 0.434 0.440 1.000 0.400 N 1.283 6 residues pruned to eliminate duplicates Z: 8 5.503 1.729 0.257 0.388 0.857 0.429 CB 1.257 8 residues pruned to eliminate duplicates Z: 8 5.769 1.485 0.292 0.454 1.000 0.429 CB 1.192 8 residues pruned to eliminate duplicates Z: 13 11.004 1.838 0.363 0.630 0.750 0.417 CB 1.496 13 residues pruned to eliminate duplicates Z: 13 15.293 1.852 0.292 0.670 1.000 0.500 CB 1.577 13 residues pruned to eliminate duplicates Z: 14 13.929 1.855 0.286 0.650 1.000 0.615 CB 1.409 12 residues pruned to eliminate duplicates Z: 12 15.578 1.870 0.167 0.892 1.000 0.818 O 1.547 12 residues pruned to eliminate duplicates Z: 14 12.321 1.858 0.307 0.649 0.846 0.615 N 1.448 14 residues pruned to eliminate duplicates Z: 19 12.361 1.764 0.400 0.531 0.889 0.667 CB 1.287 13 residues pruned to eliminate duplicates Z: 13 17.696 1.821 0.495 0.822 0.917 0.917 CB 1.549 19 residues pruned to eliminate duplicates Z: 11 15.462 1.795 0.454 0.856 1.000 0.800 CB 1.381 11 residues pruned to eliminate duplicates Z: 17 11.180 1.809 0.363 0.533 0.812 0.625 N 1.351 17 residues pruned to eliminate duplicates Z: 17 9.891 1.701 0.319 0.555 0.812 0.625 CB 1.285 17 residues pruned to eliminate duplicates Z: 20 13.985 1.975 0.503 0.345 0.789 0.263 CB 1.620 20 residues pruned to eliminate duplicates Z: 13 8.033 1.789 0.297 0.486 0.917 0.500 CB 1.106 14 residues pruned to eliminate duplicates Z: 8 4.784 1.911 0.272 0.403 0.571 0.429 O 1.442 8 residues pruned to eliminate duplicates Z: 21 9.316 1.929 0.310 0.326 0.650 0.300 CB 1.536 21 residues pruned to eliminate duplicates Z: 24 12.388 1.925 0.278 0.430 0.783 0.304 CB 1.443 24 residues pruned to eliminate duplicates Z: 19 15.628 2.019 0.455 0.384 0.889 0.389 N 1.596 20 residues pruned to eliminate duplicates Z: 8 8.753 2.099 0.164 0.686 0.714 0.429 N 1.598 8 residues pruned to eliminate duplicates Z: 18 13.287 1.975 0.467 0.356 0.824 0.412 CB 1.579 18 residues pruned to eliminate duplicates Z: 21 11.886 1.872 0.517 0.322 0.750 0.250 CB 1.518 22 residues pruned to eliminate duplicates Z: 11 7.271 1.673 0.477 0.516 0.700 0.200 CB 1.309 11 residues pruned to eliminate duplicates Z: 22 13.624 1.963 0.524 0.389 0.714 0.286 N 1.565 19 residues pruned to eliminate duplicates Z: 11 9.183 1.691 0.339 0.579 0.900 0.200 CB 1.321 10 residues pruned to eliminate duplicates Z: 9 8.868 1.660 0.450 0.697 1.000 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 6 6.153 1.889 0.391 0.674 1.000 0.200 CB 0.892 6 residues pruned to eliminate duplicates Z: 23 14.457 1.981 0.500 0.384 0.773 0.318 CB 1.519 23 residues pruned to eliminate duplicates Z: 26 10.698 1.849 0.433 0.337 0.680 0.280 CB 1.418 26 residues pruned to eliminate duplicates Z: 22 12.755 1.976 0.405 0.352 0.762 0.143 CB 1.545 22 residues pruned to eliminate duplicates Z: 11 4.425 1.640 0.319 0.309 0.800 0.300 CB 0.999 6 residues pruned to eliminate duplicates Z: 7 9.422 1.747 0.751 0.471 1.000 0.500 N 1.295 16 residues pruned to eliminate duplicates Z: 7 7.309 1.831 0.555 0.524 1.000 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 8 7.881 1.890 0.181 0.676 0.857 0.571 CB 1.325 8 residues pruned to eliminate duplicates Z: 13 15.114 1.644 0.543 0.862 1.000 0.833 N 1.262 13 residues pruned to eliminate duplicates Z: 10 10.606 1.678 0.641 0.550 0.889 0.444 N 1.376 10 residues pruned to eliminate duplicates Z: 19 19.967 1.855 0.531 0.659 0.944 0.556 CB 1.514 14 residues pruned to eliminate duplicates Z: 13 17.701 1.733 0.728 0.818 0.917 0.583 O 1.413 13 residues pruned to eliminate duplicates Z: 15 20.795 1.993 0.494 0.759 0.929 0.643 N 1.596 18 residues pruned to eliminate duplicates Z: 13 15.293 1.665 0.546 0.841 1.000 0.583 O 1.279 13 residues pruned to eliminate duplicates Z: 14 11.135 1.837 0.450 0.546 0.846 0.462 CB 1.310 14 residues pruned to eliminate duplicates Z: 12 17.486 1.993 0.535 0.759 0.909 0.545 CB 1.506 12 residues pruned to eliminate duplicates Z: 14 8.659 1.694 0.372 0.510 0.846 0.385 N 1.208 14 residues pruned to eliminate duplicates Z: 15 14.722 1.979 0.203 0.744 0.929 0.571 N 1.431 15 residues pruned to eliminate duplicates Z: 7 3.149 1.387 0.166 0.694 0.667 0.667 CB 0.999 Z: 13 13.595 1.773 0.458 0.816 0.917 0.833 N 1.259 13 residues pruned to eliminate duplicates Z: 15 7.454 1.783 0.147 0.448 0.857 0.429 N 1.198 15 residues pruned to eliminate duplicates Z: 10 6.047 1.841 0.253 0.395 0.889 0.333 CB 1.099 Z: 14 10.699 1.828 0.446 0.648 0.769 0.615 CB 1.272 24 residues pruned to eliminate duplicates Z: 11 15.659 2.096 0.224 0.731 1.000 0.300 CB 1.568 9 residues pruned to eliminate duplicates Z: 11 17.517 2.009 0.756 0.638 0.900 0.400 N 1.533 12 residues pruned to eliminate duplicates Z: 12 14.370 1.789 0.808 0.763 0.909 0.545 N 1.167 12 residues pruned to eliminate duplicates Z: 11 13.628 2.056 0.427 0.680 0.800 0.500 N 1.556 11 residues pruned to eliminate duplicates Z: 16 11.103 1.868 0.419 0.549 0.733 0.467 CB 1.406 16 residues pruned to eliminate duplicates Z: 14 13.250 1.919 0.321 0.641 1.000 0.538 CB 1.270 13 residues pruned to eliminate duplicates Z: 10 16.976 1.982 0.589 0.835 0.889 0.667 N 1.514 10 residues pruned to eliminate duplicates Z: 19 12.291 1.831 0.616 0.486 0.778 0.278 CB 1.277 15 residues pruned to eliminate duplicates Z: 14 12.190 1.749 0.632 0.703 0.846 0.462 CB 1.164 14 residues pruned to eliminate duplicates Z: 18 13.611 1.857 0.501 0.553 0.824 0.529 N 1.365 18 residues pruned to eliminate duplicates Z: 11 13.841 1.875 0.657 0.758 0.800 0.700 N 1.399 16 residues pruned to eliminate duplicates Z: 15 15.909 1.763 0.568 0.677 0.929 0.643 N 1.408 13 residues pruned to eliminate duplicates Z: 7 2.936 1.209 0.133 0.518 1.000 0.667 CB 0.860 7 residues pruned to eliminate duplicates 8 1.744 1.544 -0.005 0.093 0.571 0.143 CB 1.266 ? Z: 20 11.009 1.891 0.244 0.441 0.947 0.421 CB 1.204 20 residues pruned to eliminate duplicates Z: 25 13.308 1.849 0.439 0.427 0.833 0.542 CB 1.322 22 residues pruned to eliminate duplicates Z: 11 12.353 2.029 0.187 0.797 1.000 0.800 CB 1.250 11 residues pruned to eliminate duplicates Z: 14 8.945 1.996 0.406 0.547 0.769 0.385 CB 1.098 14 residues pruned to eliminate duplicates Z: 24 11.893 1.941 0.463 0.355 0.783 0.348 CB 1.305 16 residues pruned to eliminate duplicates Z: 9 7.914 2.107 -0.032 0.761 0.875 0.750 CB 1.243 9 residues pruned to eliminate duplicates Z: 18 13.313 2.038 0.186 0.495 0.941 0.529 CB 1.426 18 residues pruned to eliminate duplicates Z: 20 13.885 1.987 0.453 0.418 0.895 0.474 CB 1.343 20 residues pruned to eliminate duplicates Z: 16 12.876 2.105 0.367 0.394 0.933 0.400 CB 1.384 16 residues pruned to eliminate duplicates Z: 18 12.816 1.982 0.497 0.430 0.824 0.412 CB 1.368 18 residues pruned to eliminate duplicates Z: 18 13.499 2.054 0.389 0.398 0.882 0.471 CB 1.449 18 residues pruned to eliminate duplicates Z: 19 17.581 2.050 0.549 0.442 0.944 0.444 CB 1.466 24 residues pruned to eliminate duplicates Z: 8 5.036 1.757 0.471 0.179 0.714 0.143 O 1.517 8 residues pruned to eliminate duplicates Z: 17 15.314 2.013 0.397 0.479 0.938 0.375 CB 1.482 17 residues pruned to eliminate duplicates Z: 19 11.325 1.910 0.385 0.398 0.778 0.389 CB 1.445 18 residues pruned to eliminate duplicates Z: 10 7.711 1.827 0.429 0.546 0.778 0.333 CB 1.210 14 residues pruned to eliminate duplicates Z: 7 3.381 1.536 0.148 0.378 0.833 0.167 CB 1.069 Z: 7 6.319 1.512 1.062 0.552 1.000 0.667 CB 0.787 Z: 9 14.658 1.820 0.509 0.879 1.000 0.750 O 1.369 9 residues pruned to eliminate duplicates Z: 7 12.517 1.761 0.720 0.777 1.000 0.667 CB 1.322 7 residues pruned to eliminate duplicates Z: 7 10.963 1.812 0.339 0.705 1.000 0.667 O 1.531 7 residues pruned to eliminate duplicates Z: 12 6.923 1.575 0.398 0.532 0.727 0.727 O 1.264 12 residues pruned to eliminate duplicates Z: 6 5.740 1.755 0.965 0.443 0.600 0.600 O 1.315 6 residues pruned to eliminate duplicates Z: 8 12.839 1.735 0.632 0.781 1.000 0.714 CB 1.339 8 residues pruned to eliminate duplicates Z: 7 14.585 1.809 0.868 0.807 1.000 0.833 CB 1.348 7 residues pruned to eliminate duplicates Z: 7 10.096 1.706 0.873 0.829 1.000 0.833 CB 0.970 Z: 7 8.599 1.627 0.766 0.709 0.833 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 9 6.410 1.519 0.647 0.633 1.000 0.625 CB 0.799 7 residues pruned to eliminate duplicates Z: 7 9.248 1.608 0.879 0.883 1.000 0.667 CB 0.903 9 residues pruned to eliminate duplicates Z: 6 4.772 1.579 0.663 0.579 0.800 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 9 6.309 1.588 0.915 0.655 0.750 0.375 CB 0.847 8 residues pruned to eliminate duplicates Z: 20 8.791 1.618 0.299 0.656 0.895 0.579 CB 0.928 20 residues pruned to eliminate duplicates Z: 15 5.081 1.678 0.381 0.346 0.786 0.500 CB 0.881 15 residues pruned to eliminate duplicates Z: 14 5.202 1.706 0.314 0.436 0.692 0.538 CB 0.993 14 residues pruned to eliminate duplicates Z: 20 5.866 1.717 0.388 0.294 0.737 0.474 CB 0.966 25 residues pruned to eliminate duplicates Z: 8 8.644 1.716 0.682 0.624 0.857 0.571 CB 1.175 8 residues pruned to eliminate duplicates Z: 11 4.985 1.638 0.570 0.380 0.800 0.700 CB 0.871 11 residues pruned to eliminate duplicates Z: 8 5.172 1.780 0.123 0.708 0.857 0.571 CB 0.944 8 residues pruned to eliminate duplicates Z: 25 10.352 1.720 0.276 0.581 0.875 0.583 CB 1.018 25 residues pruned to eliminate duplicates Z: 12 13.620 1.812 0.514 0.814 0.909 0.636 CB 1.253 12 residues pruned to eliminate duplicates Z: 22 11.574 1.789 0.514 0.563 0.857 0.667 CB 1.023 22 residues pruned to eliminate duplicates Z: 22 10.271 1.759 0.276 0.550 0.905 0.667 CB 1.051 22 residues pruned to eliminate duplicates Z: 10 11.813 1.771 0.562 0.709 0.889 0.333 N 1.324 10 residues pruned to eliminate duplicates Z: 21 11.757 1.764 0.562 0.544 0.800 0.550 CB 1.143 21 residues pruned to eliminate duplicates Z: 12 9.832 1.718 0.585 0.431 0.818 0.364 CB 1.430 9 residues pruned to eliminate duplicates Z: 12 12.143 1.801 0.408 0.819 1.000 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 16 5.910 1.693 0.542 0.470 0.600 0.467 CB 1.004 16 residues pruned to eliminate duplicates Z: 18 11.749 1.766 0.579 0.591 0.765 0.412 CB 1.225 15 residues pruned to eliminate duplicates Z: 19 14.638 1.713 0.554 0.684 0.889 0.444 CB 1.231 22 residues pruned to eliminate duplicates Z: 8 8.285 1.637 0.864 0.568 0.714 0.429 O 1.346 6 residues pruned to eliminate duplicates Z: 6 12.631 2.031 0.736 0.647 0.800 0.200 O 1.746 6 residues pruned to eliminate duplicates Z: 12 16.118 2.071 0.574 0.653 0.909 0.636 CB 1.422 12 residues pruned to eliminate duplicates Z: 6 6.165 1.721 0.827 0.651 0.600 0.600 O 1.269 6 residues pruned to eliminate duplicates Z: 14 15.585 1.939 0.564 0.608 0.923 0.538 CB 1.394 19 residues pruned to eliminate duplicates Z: 7 10.161 1.960 0.604 0.672 0.833 0.667 CB 1.351 7 residues pruned to eliminate duplicates Z: 13 14.447 2.040 0.540 0.674 0.750 0.667 CB 1.508 13 residues pruned to eliminate duplicates Z: 13 12.580 2.029 0.539 0.617 0.833 0.667 CB 1.249 13 residues pruned to eliminate duplicates Z: 14 14.842 1.958 0.557 0.639 0.846 0.538 CB 1.401 14 residues pruned to eliminate duplicates Z: 7 2.523 1.297 0.396 0.300 0.833 0.333 CA 0.853 Z: 6 4.419 1.607 0.163 0.425 1.000 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 10 8.256 1.976 0.431 0.497 0.889 0.333 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 9.749 2.041 0.585 0.540 0.875 0.375 CB 1.171 10 residues pruned to eliminate duplicates Z: 12 13.922 2.045 0.319 0.717 0.909 0.636 CB 1.407 12 residues pruned to eliminate duplicates Z: 9 14.112 2.254 0.204 0.768 0.875 0.625 CB 1.657 9 residues pruned to eliminate duplicates Z: 15 14.894 1.940 0.532 0.623 0.786 0.571 CB 1.517 30 residues pruned to eliminate duplicates Z: 13 20.552 1.875 0.705 0.922 1.000 0.833 CB 1.306 14 residues pruned to eliminate duplicates Z: 13 16.787 1.908 0.463 0.894 0.917 0.833 CB 1.358 12 residues pruned to eliminate duplicates Z: 15 16.367 1.870 0.564 0.886 1.000 0.786 CB 1.079 11 residues pruned to eliminate duplicates Z: 13 22.451 1.920 0.739 0.870 1.000 0.833 CB 1.417 13 residues pruned to eliminate duplicates Z: 18 11.780 1.888 0.331 0.539 0.824 0.412 CB 1.329 18 residues pruned to eliminate duplicates Z: 12 13.387 1.875 0.629 0.598 1.000 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 10 10.314 2.124 0.326 0.768 0.778 0.778 CB 1.238 10 residues pruned to eliminate duplicates Z: 17 8.833 2.003 0.200 0.504 0.812 0.562 CB 1.127 17 residues pruned to eliminate duplicates Z: 18 11.063 1.908 0.516 0.655 0.765 0.353 CB 1.050 18 residues pruned to eliminate duplicates Z: 17 14.127 1.995 0.490 0.691 0.750 0.562 CB 1.331 17 residues pruned to eliminate duplicates 472 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 7 E: 11 F: 6 G: 7 H: 6 I: 7 J: 9 K: 6 L: 9 M: 10 N: 7 O: 8 P: 6 Q: 9 R: 7 S: 18 T: 6 U: 7 V: 30 W: 9 X: 12 Y: 20 Z: 19 Z: 11 Z: 7 Z: 15 Z: 23 Z: 16 Z: 15 Z: 28 Z: 21 Z: 8 Z: 24 Z: 16 Z: 13 Z: 18 CC for partial structure against native data = 16.56 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.498, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.561, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4308 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 953 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 16.680 1.848 0.720 0.591 0.929 0.571 CB 1.384 B: 11 12.967 2.069 0.360 0.757 0.900 0.800 CB 1.287 C: 9 14.138 2.270 0.157 0.720 0.875 0.500 CB 1.783 10 residues pruned to eliminate duplicates D: 20 10.773 1.982 0.291 0.414 0.842 0.579 CB 1.255 E: 8 9.675 2.066 0.299 0.543 0.857 0.286 CB 1.524 F: 7 15.009 2.109 0.706 0.499 1.000 0.667 N 1.705 G: 6 3.164 1.802 0.345 0.406 0.600 0.400 CB 1.074 H: 7 9.963 1.958 0.487 0.804 0.833 0.667 CB 1.286 I: 10 14.530 2.021 0.470 0.757 0.889 0.556 N 1.459 J: 7 8.571 1.842 0.678 0.496 0.833 0.500 CB 1.365 K: 7 8.960 2.057 0.333 0.624 0.833 0.833 CB 1.423 8 residues pruned to eliminate duplicates L: 12 8.312 1.936 0.607 0.287 0.818 0.273 CB 1.252 M: 11 7.159 1.768 0.159 0.766 0.800 0.700 CB 1.091 8 residues pruned to eliminate duplicates N: 7 6.599 2.009 0.314 0.740 0.833 0.500 CB 0.987 O: 11 14.301 1.841 0.542 0.741 0.900 0.700 N 1.427 9 residues pruned to eliminate duplicates P: 6 6.324 1.731 1.202 0.401 0.600 0.400 CB 1.372 Q: 6 6.521 1.943 0.329 0.438 1.000 0.600 CB 1.204 R: 8 5.391 1.540 0.366 0.689 0.714 0.571 N 1.140 S: 14 10.103 1.779 0.442 0.482 0.769 0.538 CB 1.447 8 residues pruned to eliminate duplicates T: 6 15.744 2.140 0.466 0.878 1.000 0.600 CB 1.629 6 residues pruned to eliminate duplicates U: 6 4.979 1.810 0.153 0.689 0.600 0.600 CB 1.496 6 residues pruned to eliminate duplicates V: 9 12.450 2.083 0.070 0.864 1.000 1.000 CB 1.448 W: 8 9.668 1.962 0.436 0.802 1.000 1.000 CB 0.997 X: 6 4.545 1.683 0.393 0.752 0.600 0.600 CB 1.153 Y: 6 5.949 1.904 0.032 0.838 1.000 0.800 CB 1.012 Z: 16 11.064 1.797 0.546 0.681 0.733 0.733 CB 1.188 Z: 6 7.113 1.688 0.647 0.614 0.800 0.600 CB 1.284 Z: 10 11.358 2.007 0.339 0.844 1.000 0.667 CB 1.048 10 residues pruned to eliminate duplicates Z: 6 5.241 1.470 0.649 0.734 0.800 0.800 CB 0.980 6 residues pruned to eliminate duplicates Z: 7 8.088 1.747 0.388 0.582 1.000 0.333 CB 1.259 7 residues pruned to eliminate duplicates Z: 8 4.872 1.716 -0.049 0.697 1.000 0.571 CB 0.942 Z: 13 12.853 1.849 0.563 0.705 0.917 0.667 CB 1.162 12 residues pruned to eliminate duplicates Z: 6 4.317 1.715 0.257 0.425 1.000 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 13 13.510 1.968 0.422 0.552 0.917 0.750 CB 1.445 Z: 7 6.300 1.868 -0.107 0.846 1.000 0.500 CB 1.145 7 residues pruned to eliminate duplicates Z: 10 7.203 2.090 0.307 0.341 0.889 0.444 CB 1.176 10 residues pruned to eliminate duplicates Z: 12 17.757 2.009 0.430 0.866 0.909 0.818 O 1.501 13 residues pruned to eliminate duplicates Z: 12 10.026 1.823 0.597 0.494 0.818 0.364 CB 1.277 Z: 13 7.957 1.876 0.438 0.277 0.750 0.167 CB 1.461 Z: 14 22.024 1.949 0.687 0.905 1.000 0.769 CB 1.323 12 residues pruned to eliminate duplicates Z: 7 5.070 1.711 0.419 0.588 0.667 0.500 CB 1.176 Z: 6 13.562 2.250 0.203 0.893 1.000 1.000 CB 1.609 7 residues pruned to eliminate duplicates Z: 6 7.352 1.724 0.189 0.609 1.000 0.800 CB 1.446 7 residues pruned to eliminate duplicates Z: 7 3.972 2.289 0.039 0.879 1.000 0.833 CB 0.494 Z: 7 15.065 1.987 0.811 0.712 0.833 0.833 O 1.692 Z: 10 11.865 1.881 0.518 0.748 1.000 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 11 8.029 1.738 0.513 0.787 0.800 0.700 CB 0.938 6 1.402 1.860 -0.235 0.141 0.600 0.400 CB 1.145 ? Z: 9 4.939 1.605 0.489 0.561 0.875 0.375 CB 0.788 Z: 11 10.709 1.906 0.551 0.688 0.800 0.700 CB 1.205 11 residues pruned to eliminate duplicates Z: 11 9.673 2.089 0.281 0.546 0.800 0.400 CB 1.366 11 residues pruned to eliminate duplicates Z: 6 5.128 1.684 0.466 0.468 0.800 0.600 N 1.199 6 residues pruned to eliminate duplicates Z: 13 5.591 1.718 0.240 0.471 0.667 0.500 CB 1.171 Z: 15 21.342 2.051 0.605 0.917 1.000 0.857 CB 1.222 15 residues pruned to eliminate duplicates Z: 7 4.892 1.776 0.039 0.766 1.000 0.667 O 0.855 Z: 7 2.609 1.829 -0.146 0.743 0.500 0.333 CB 1.097 Z: 9 10.182 1.793 0.266 0.741 0.875 0.625 CB 1.461 Z: 15 7.687 1.791 0.350 0.402 0.786 0.357 CB 1.198 13 residues pruned to eliminate duplicates Z: 7 6.541 1.924 0.712 0.490 0.500 0.333 O 1.638 Z: 9 7.215 1.931 0.244 0.328 0.875 0.250 CB 1.466 Z: 12 10.271 2.046 0.575 0.859 1.000 0.727 CB 0.707 Z: 7 2.486 2.058 0.402 0.379 0.500 0.333 CB 0.801 6 residues pruned to eliminate duplicates Z: 14 8.700 1.865 0.359 0.651 0.692 0.462 CB 1.194 14 residues pruned to eliminate duplicates Z: 7 7.523 1.962 0.411 0.306 1.000 0.833 O 1.377 Z: 10 6.169 1.734 0.027 0.642 0.889 0.556 CB 1.137 Z: 13 23.498 1.838 0.765 0.821 1.000 0.750 O 1.583 7 residues pruned to eliminate duplicates Z: 7 3.592 1.911 0.605 0.855 0.833 0.833 CB 0.423 Z: 15 11.481 1.861 0.623 0.532 0.714 0.357 CB 1.379 15 residues pruned to eliminate duplicates Z: 6 4.753 1.837 0.098 0.400 1.000 0.800 CB 1.172 Z: 9 2.948 1.762 0.686 0.093 0.625 0.500 CB 0.947 9 residues pruned to eliminate duplicates Z: 7 5.856 1.843 0.393 0.340 0.833 0.667 CB 1.331 Z: 12 4.838 1.683 0.281 0.223 0.818 0.364 CB 1.145 8 residues pruned to eliminate duplicates Z: 14 11.655 1.915 0.190 0.762 0.846 0.538 CB 1.328 16 residues pruned to eliminate duplicates Z: 8 8.155 1.784 0.141 0.824 1.000 1.000 CB 1.144 Z: 8 6.393 1.995 0.167 0.458 0.857 0.429 CB 1.264 Z: 7 2.510 1.731 -0.059 0.532 0.833 0.167 CB 0.732 5 residues pruned to eliminate duplicates Z: 11 11.050 2.064 0.541 0.902 1.000 0.900 CB 0.784 11 residues pruned to eliminate duplicates Z: 11 8.243 1.979 0.736 0.855 1.000 0.600 CB 0.560 11 residues pruned to eliminate duplicates Z: 13 13.679 1.925 0.527 0.877 1.000 0.750 CB 0.976 13 residues pruned to eliminate duplicates Z: 10 8.881 1.984 0.549 0.359 0.778 0.556 O 1.443 10 residues pruned to eliminate duplicates Z: 7 7.728 1.961 0.354 0.702 0.667 0.500 CB 1.482 Z: 7 7.619 1.703 0.227 0.701 1.000 1.000 N 1.240 Z: 7 5.824 1.801 0.433 0.517 0.667 0.333 O 1.359 7 residues pruned to eliminate duplicates Z: 6 6.934 1.594 0.702 0.490 0.800 0.600 CB 1.443 Z: 6 7.658 2.055 0.184 0.853 1.000 1.000 CB 1.040 6 residues pruned to eliminate duplicates Z: 20 7.905 1.795 0.352 0.238 0.737 0.421 N 1.376 Z: 12 12.222 1.710 0.414 0.824 0.909 0.818 CB 1.266 Z: 9 9.365 1.572 0.636 0.806 0.875 0.875 CB 1.126 Z: 17 19.730 1.925 0.619 0.704 0.938 0.812 CB 1.403 21 residues pruned to eliminate duplicates Z: 9 3.950 1.722 0.778 0.414 0.625 0.250 CB 0.798 Z: 6 7.564 2.059 0.063 0.725 0.800 0.400 CB 1.576 6 residues pruned to eliminate duplicates Z: 14 8.533 1.605 0.597 0.279 0.846 0.462 N 1.401 Z: 6 2.110 1.702 0.330 0.271 0.600 0.400 CB 0.900 Z: 18 8.507 2.036 0.379 0.397 0.765 0.588 CB 1.071 18 residues pruned to eliminate duplicates Z: 13 12.733 1.667 0.448 0.840 0.917 0.917 CB 1.240 12 residues pruned to eliminate duplicates Z: 10 5.360 1.981 0.128 0.243 0.778 0.556 N 1.383 11 residues pruned to eliminate duplicates Z: 7 7.475 1.923 0.463 0.561 0.833 0.667 CB 1.226 Z: 7 3.039 1.529 0.445 0.261 0.667 0.500 N 1.106 Z: 6 5.589 1.523 0.448 0.674 0.800 0.600 N 1.207 Z: 15 20.443 1.916 0.622 0.816 1.000 0.500 CB 1.336 17 residues pruned to eliminate duplicates Z: 8 2.059 1.941 -0.068 0.439 0.857 0.571 CB 0.534 8 residues pruned to eliminate duplicates Z: 9 15.582 2.023 0.586 0.844 1.000 1.000 CB 1.277 9 residues pruned to eliminate duplicates Z: 6 13.010 2.215 0.351 0.571 1.000 0.800 CB 1.816 6 residues pruned to eliminate duplicates Z: 6 14.957 2.080 0.842 0.633 1.000 0.800 CB 1.541 Z: 7 8.689 1.628 0.575 0.796 1.000 0.833 CB 1.068 Z: 7 7.097 1.631 0.793 0.743 0.667 0.500 CB 1.195 7 residues pruned to eliminate duplicates Z: 6 4.081 1.604 0.328 0.487 0.800 0.600 CA 1.086 Z: 6 4.692 1.903 -0.036 0.716 0.800 0.800 CB 1.176 Z: 12 11.034 1.713 0.772 0.722 0.727 0.727 N 1.233 12 residues pruned to eliminate duplicates Z: 8 2.346 1.717 0.042 0.337 0.571 0.429 CB 1.036 Z: 11 3.678 1.532 0.352 0.472 0.900 0.500 CB 0.642 11 residues pruned to eliminate duplicates Z: 8 7.353 1.774 0.593 0.870 0.857 0.714 CB 0.837 6 residues pruned to eliminate duplicates Z: 9 6.839 1.835 0.125 0.630 0.750 0.375 O 1.383 6 residues pruned to eliminate duplicates Z: 6 2.873 1.534 0.268 0.297 0.600 0.600 N 1.382 Z: 14 9.711 1.843 0.422 0.383 0.923 0.385 CB 1.260 14 residues pruned to eliminate duplicates Z: 7 7.976 1.978 0.230 0.609 0.833 0.667 CB 1.448 Z: 17 5.149 1.590 0.420 0.465 0.688 0.188 N 0.860 Z: 10 4.781 1.831 0.118 0.421 0.778 0.333 CB 1.086 6 residues pruned to eliminate duplicates Z: 23 10.220 1.695 0.581 0.490 0.773 0.318 CB 1.064 28 residues pruned to eliminate duplicates Z: 12 12.473 1.789 0.295 0.774 0.909 0.636 N 1.402 7 residues pruned to eliminate duplicates Z: 11 4.347 1.882 0.370 0.388 0.600 0.400 CB 1.001 9 residues pruned to eliminate duplicates Z: 7 3.854 1.779 0.048 0.376 0.833 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 8 6.018 1.836 0.407 0.710 0.857 0.714 CB 0.849 Z: 11 6.880 1.493 0.716 0.371 0.800 0.400 N 1.219 9 residues pruned to eliminate duplicates Z: 7 7.466 1.915 0.015 0.715 1.000 1.000 CB 1.290 7 residues pruned to eliminate duplicates Z: 6 2.321 1.675 0.390 0.321 0.600 0.600 CB 0.905 Z: 7 5.601 1.927 -0.147 0.695 1.000 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 11 18.567 2.031 0.595 0.885 1.000 0.900 CB 1.308 13 residues pruned to eliminate duplicates Z: 8 12.045 2.267 0.232 0.873 1.000 0.857 CB 1.187 10 residues pruned to eliminate duplicates Z: 14 4.527 1.472 0.317 0.329 0.769 0.462 CB 1.015 10 residues pruned to eliminate duplicates Z: 9 3.242 1.671 0.121 0.273 0.625 0.375 N 1.266 Z: 15 13.602 1.894 0.304 0.813 0.857 0.500 CB 1.308 15 residues pruned to eliminate duplicates Z: 13 4.760 1.774 0.080 0.203 0.833 0.333 CB 1.224 Z: 12 10.904 1.915 0.206 0.484 0.909 0.455 O 1.592 12 residues pruned to eliminate duplicates Z: 8 10.999 1.836 0.671 0.514 0.857 0.429 CB 1.559 8 residues pruned to eliminate duplicates Z: 14 5.918 1.626 0.305 0.636 0.769 0.462 CB 0.886 11 residues pruned to eliminate duplicates Z: 6 3.679 1.509 0.374 0.358 0.800 0.600 CB 1.156 Z: 6 4.352 1.799 0.128 0.610 1.000 0.600 CB 0.864 Z: 6 3.742 1.830 0.409 0.832 0.800 0.600 CB 0.609 6 residues pruned to eliminate duplicates 6 1.989 1.510 0.230 0.293 0.800 0.600 CB 0.755 ? Z: 10 11.001 1.946 0.517 0.786 0.889 0.778 CB 1.086 8 residues pruned to eliminate duplicates Z: 11 5.665 1.685 0.284 0.514 0.800 0.700 CB 1.020 8 residues pruned to eliminate duplicates Z: 9 6.199 1.906 0.065 0.506 0.875 0.750 CB 1.228 8 residues pruned to eliminate duplicates Z: 7 5.184 1.645 0.621 0.313 0.833 0.500 N 1.171 Z: 10 8.158 1.873 0.624 0.739 0.889 0.667 CB 0.812 9 residues pruned to eliminate duplicates Z: 10 4.274 1.618 0.374 0.276 0.667 0.333 CB 1.240 10 residues pruned to eliminate duplicates Z: 8 5.562 1.827 0.106 0.578 1.000 0.714 CB 0.965 8 residues pruned to eliminate duplicates Z: 20 9.553 1.780 0.339 0.384 0.842 0.526 CB 1.236 26 residues pruned to eliminate duplicates Z: 11 8.135 1.665 0.764 0.290 0.900 0.400 CB 1.232 13 residues pruned to eliminate duplicates Z: 11 5.553 1.993 0.567 0.470 0.700 0.400 CB 0.828 10 residues pruned to eliminate duplicates Z: 7 3.859 1.804 0.066 0.443 0.833 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 8 3.112 1.409 0.071 0.525 0.857 0.571 CB 0.887 Z: 20 10.283 1.902 0.359 0.397 0.737 0.368 CB 1.380 22 residues pruned to eliminate duplicates Z: 12 9.082 1.861 0.277 0.685 0.818 0.545 CB 1.189 12 residues pruned to eliminate duplicates Z: 8 2.916 1.724 0.163 0.209 0.571 0.571 CB 1.357 Z: 7 6.744 1.756 0.544 0.712 1.000 0.667 CB 0.838 Z: 7 4.407 1.587 -0.118 0.782 1.000 1.000 N 1.002 7 residues pruned to eliminate duplicates Z: 6 5.613 1.530 0.431 0.473 1.000 0.800 O 1.179 Z: 6 3.034 1.456 0.061 0.679 0.800 0.800 N 0.931 Z: 9 6.168 1.946 0.295 0.464 0.750 0.500 CB 1.196 9 residues pruned to eliminate duplicates Z: 7 13.292 2.195 0.462 0.420 1.000 0.500 N 1.837 7 residues pruned to eliminate duplicates Z: 11 8.420 1.925 0.788 0.417 0.800 0.400 CB 1.054 10 residues pruned to eliminate duplicates Z: 9 3.636 1.565 0.700 0.260 0.625 0.375 N 1.016 Z: 8 2.694 1.306 0.518 0.463 0.857 0.429 N 0.623 Z: 12 15.006 1.998 0.239 0.827 0.909 0.727 CB 1.516 14 residues pruned to eliminate duplicates Z: 6 9.812 1.866 0.896 0.756 0.800 0.400 CB 1.234 Z: 9 2.393 1.714 0.238 0.381 0.625 0.500 CB 0.724 Z: 8 2.960 1.577 0.170 0.397 0.857 0.714 N 0.789 Z: 7 7.316 1.795 0.481 0.765 0.833 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 6 7.145 1.780 0.515 0.662 0.800 0.600 CB 1.274 7 residues pruned to eliminate duplicates Z: 10 10.095 1.442 0.623 0.831 1.000 1.000 CB 1.080 9 residues pruned to eliminate duplicates Z: 12 5.743 1.802 0.457 0.443 0.727 0.182 CB 0.962 23 residues pruned to eliminate duplicates Z: 6 3.111 1.477 0.111 0.358 0.800 0.600 CB 1.235 Z: 10 11.714 1.783 0.634 0.518 0.889 0.667 CB 1.481 15 residues pruned to eliminate duplicates Z: 8 6.128 1.533 0.344 0.627 0.857 0.571 CB 1.164 Z: 6 9.336 2.154 0.151 0.798 1.000 1.000 CB 1.297 7 residues pruned to eliminate duplicates Z: 7 3.467 1.617 0.231 0.443 0.833 0.667 CB 0.906 Z: 10 3.686 1.706 0.320 0.502 0.444 0.444 CB 1.225 Z: 7 6.469 1.573 0.562 0.855 0.833 0.667 O 0.952 7 residues pruned to eliminate duplicates Z: 6 9.132 2.014 0.362 0.879 1.000 1.000 CB 1.079 Z: 8 6.200 1.711 0.280 0.583 0.714 0.571 CB 1.383 Z: 7 4.068 1.642 0.484 0.662 0.667 0.500 CB 0.880 Z: 11 16.568 1.808 0.397 0.875 1.000 0.900 CB 1.508 12 residues pruned to eliminate duplicates Z: 10 15.221 1.778 0.798 0.727 0.889 0.667 N 1.455 10 residues pruned to eliminate duplicates Z: 6 2.506 1.308 0.944 0.466 0.600 0.400 O 0.760 Z: 9 7.672 1.736 0.281 0.881 1.000 0.875 CB 0.884 Z: 15 3.968 1.524 0.176 0.224 0.786 0.357 N 1.039 Z: 6 8.407 2.089 0.255 0.486 1.000 0.600 CB 1.454 6 residues pruned to eliminate duplicates Z: 6 5.101 1.898 0.463 0.501 0.600 0.400 CB 1.368 Z: 9 10.975 1.886 0.374 0.781 1.000 0.750 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 2.230 1.442 0.410 0.289 0.600 0.600 CB 1.037 Z: 12 9.349 1.863 0.244 0.794 0.909 0.636 CB 1.034 12 residues pruned to eliminate duplicates Z: 6 6.371 1.469 1.144 0.580 0.800 0.600 O 1.048 Z: 7 5.310 1.393 0.422 0.677 0.833 0.500 N 1.115 Z: 9 7.308 1.687 0.283 0.665 1.000 0.500 CB 1.025 8 residues pruned to eliminate duplicates Z: 11 5.116 1.575 0.323 0.336 0.700 0.400 O 1.326 Z: 8 4.057 1.500 0.604 0.425 0.714 0.571 CB 0.965 Z: 8 3.797 1.422 0.076 0.342 1.000 0.714 CB 1.114 Z: 8 6.656 1.613 0.456 0.523 0.857 0.857 N 1.221 Z: 12 5.289 1.599 0.482 0.432 0.636 0.364 N 1.135 Z: 7 6.109 1.701 0.292 0.670 0.833 0.500 CB 1.164 Z: 6 3.391 1.521 0.311 0.322 0.800 0.400 N 1.157 6 residues pruned to eliminate duplicates Z: 14 6.710 1.537 0.350 0.481 0.846 0.462 CB 1.080 Z: 7 6.948 1.806 0.575 0.592 1.000 0.833 CB 0.913 7 residues pruned to eliminate duplicates Z: 8 6.360 1.772 0.704 0.320 0.714 0.286 CB 1.360 8 residues pruned to eliminate duplicates Z: 20 7.173 1.636 0.447 0.395 0.632 0.158 CB 1.231 14 residues pruned to eliminate duplicates 9 1.785 1.439 0.530 0.195 0.500 0.250 CB 0.825 ? Z: 8 8.959 1.903 0.516 0.808 1.000 0.714 CB 0.897 Z: 6 2.151 1.077 0.606 0.280 0.800 0.400 CA 0.891 Z: 8 3.199 1.686 0.451 0.210 0.714 0.571 CB 0.975 Z: 6 5.828 1.719 0.565 0.433 0.800 0.600 O 1.298 Z: 16 8.841 1.846 0.364 0.468 0.867 0.333 CB 1.080 30 residues pruned to eliminate duplicates 6 1.645 1.615 -0.220 0.429 0.600 0.600 CB 1.048 ? Z: 14 4.969 1.726 0.306 0.418 0.846 0.462 CB 0.787 7 residues pruned to eliminate duplicates Z: 7 2.001 1.331 -0.082 0.464 0.667 0.500 N 1.040 Z: 15 5.888 1.533 0.506 0.611 0.857 0.714 CB 0.716 9 residues pruned to eliminate duplicates Z: 9 2.803 1.740 0.020 0.301 0.875 0.375 CB 0.797 Z: 12 5.610 1.776 0.098 0.438 0.727 0.364 CB 1.271 Z: 13 17.243 1.792 0.712 0.795 1.000 0.667 O 1.253 13 residues pruned to eliminate duplicates Z: 15 9.511 1.865 0.441 0.515 0.714 0.429 CB 1.305 13 residues pruned to eliminate duplicates Z: 10 7.387 1.729 0.382 0.624 0.889 0.444 N 1.032 7 residues pruned to eliminate duplicates Z: 8 10.205 1.722 0.562 0.565 0.857 0.429 O 1.571 Z: 7 3.740 1.666 0.440 0.657 0.667 0.500 CB 0.825 7 residues pruned to eliminate duplicates Z: 19 11.596 1.821 0.491 0.390 0.889 0.500 N 1.273 16 residues pruned to eliminate duplicates Z: 13 16.983 1.969 0.437 0.880 0.917 0.833 CB 1.370 13 residues pruned to eliminate duplicates Z: 6 3.010 1.161 0.585 0.742 0.800 0.800 N 0.736 Z: 8 6.527 1.892 0.287 0.356 0.714 0.429 CA 1.656 Z: 6 4.248 1.869 0.083 0.714 0.800 0.600 CB 0.967 6 residues pruned to eliminate duplicates Z: 6 2.799 1.187 0.596 0.439 0.800 0.200 CA 0.880 Z: 7 4.371 1.546 0.526 0.307 0.667 0.333 CB 1.405 Z: 7 2.853 1.316 0.456 0.273 0.667 0.333 O 1.179 Z: 11 6.646 1.795 0.166 0.398 0.900 0.700 CB 1.243 11 residues pruned to eliminate duplicates 6 1.430 1.191 0.576 0.288 0.600 0.400 CB 0.721 ? Z: 11 4.082 1.612 0.103 0.234 0.800 0.400 CB 1.236 4 residues pruned to eliminate duplicates Z: 7 4.295 1.896 0.391 0.742 0.667 0.667 CB 0.803 7 residues pruned to eliminate duplicates 6 1.617 1.441 0.558 0.191 0.600 0.200 CB 0.777 ? Z: 8 10.157 1.800 0.715 0.670 1.000 0.857 CB 1.063 18 residues pruned to eliminate duplicates Z: 7 4.093 1.714 0.291 0.403 0.667 0.500 CB 1.254 Z: 9 3.972 1.581 0.582 0.379 0.625 0.375 CB 1.022 Z: 7 4.451 1.708 0.774 0.446 0.833 0.333 CB 0.761 7 residues pruned to eliminate duplicates Z: 8 4.661 1.632 0.406 0.684 1.000 0.714 CB 0.648 Z: 7 3.727 1.687 0.293 0.357 0.667 0.500 CB 1.220 7 residues pruned to eliminate duplicates Z: 9 4.251 1.657 0.138 0.770 0.875 0.750 CB 0.717 9 residues pruned to eliminate duplicates Z: 6 3.884 1.814 0.239 0.617 0.800 0.200 CB 0.865 Z: 7 5.974 1.625 0.750 0.524 0.667 0.333 CB 1.256 Z: 8 5.542 1.784 0.245 0.304 0.857 0.286 N 1.368 8 residues pruned to eliminate duplicates Z: 7 4.646 1.365 0.746 0.464 0.833 0.500 CB 0.991 Z: 6 2.839 1.237 0.614 0.523 0.800 0.400 CB 0.777 6 1.300 1.233 0.471 0.343 0.800 0.400 CB 0.475 ? Z: 9 6.160 1.751 0.003 0.649 0.875 0.750 CB 1.234 6 residues pruned to eliminate duplicates Z: 12 2.633 1.454 0.053 0.554 0.727 0.364 CB 0.676 Z: 6 4.023 1.384 0.376 0.435 1.000 0.400 CB 1.011 Z: 16 8.091 1.657 0.289 0.420 0.800 0.533 CB 1.328 Z: 11 4.033 1.576 0.342 0.340 0.800 0.600 N 0.897 Z: 8 6.419 1.996 0.319 0.567 1.000 1.000 CB 0.864 Z: 12 6.463 1.745 0.270 0.337 0.818 0.273 N 1.284 12 residues pruned to eliminate duplicates Z: 6 2.078 1.388 0.331 0.559 0.800 0.600 CB 0.593 Z: 7 9.595 1.801 0.687 0.598 1.000 0.667 CB 1.175 7 residues pruned to eliminate duplicates Z: 7 6.015 1.831 0.293 0.677 0.833 0.500 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 2.055 1.301 0.284 0.328 0.800 0.600 N 0.830 Z: 9 3.071 1.392 0.327 0.521 0.875 0.500 CB 0.658 6 1.361 1.899 0.083 0.784 1.000 0.800 CB 0.230 ? Z: 10 6.067 1.634 0.192 0.689 0.778 0.333 CB 1.123 Z: 13 4.836 1.657 0.224 0.310 0.667 0.333 CB 1.275 Z: 6 2.471 1.526 0.807 0.335 0.800 0.600 CB 0.600 8 1.949 1.388 0.438 0.071 0.571 0.143 N 1.130 ? Z: 6 2.050 1.381 0.434 0.281 0.600 0.400 CB 0.987 Z: 6 4.016 1.351 0.391 0.405 1.000 0.600 O 1.057 6 1.569 1.239 0.511 0.299 0.600 0.400 CB 0.782 ? Z: 6 7.386 1.405 1.156 0.811 1.000 0.800 CA 0.832 Z: 6 4.097 1.786 0.539 0.423 0.600 0.600 N 1.205 Z: 9 6.152 1.467 0.424 0.491 0.875 0.625 N 1.200 Z: 7 3.349 1.533 -0.126 0.398 0.833 0.667 N 1.363 Z: 7 3.949 1.331 0.474 0.440 0.833 0.333 N 1.048 Z: 6 3.912 1.358 0.310 0.335 1.000 0.800 CB 1.178 Z: 11 5.947 1.615 0.704 0.249 0.700 0.300 CB 1.303 7 residues pruned to eliminate duplicates Z: 12 6.988 1.967 0.202 0.388 0.909 0.455 CB 1.104 Z: 12 4.226 1.490 0.300 0.223 0.727 0.364 CB 1.251 8 1.982 1.378 0.279 0.269 0.571 0.286 N 0.967 ? Z: 7 2.959 1.455 0.526 0.115 0.833 0.333 CB 1.062 Z: 6 8.154 1.612 0.746 0.845 1.000 1.000 CB 0.964 Z: 10 3.791 1.469 0.549 0.288 0.889 0.667 CB 0.792 Z: 7 2.935 1.345 0.364 0.398 0.667 0.667 N 1.091 Z: 12 9.185 1.737 0.376 0.400 0.909 0.364 CB 1.417 19 residues pruned to eliminate duplicates Z: 11 4.784 1.775 0.221 0.615 0.900 0.800 CB 0.696 11 residues pruned to eliminate duplicates Z: 10 4.109 1.574 0.477 0.789 0.778 0.333 CB 0.588 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.043 1.521 0.166 0.288 0.800 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 7 3.635 1.745 0.340 0.286 0.667 0.500 CB 1.211 Z: 7 2.771 1.576 0.326 0.177 0.833 0.500 N 0.960 7 residues pruned to eliminate duplicates Z: 8 6.824 1.810 0.403 0.459 1.000 0.571 CB 1.059 7 residues pruned to eliminate duplicates Z: 7 4.662 1.284 0.666 0.475 1.000 0.667 O 0.913 Z: 6 3.532 1.300 0.497 0.646 0.800 0.200 CB 0.886 6 residues pruned to eliminate duplicates Z: 6 6.317 1.442 0.527 0.603 1.000 0.600 CB 1.163 8 residues pruned to eliminate duplicates Z: 7 3.334 1.453 0.421 0.527 0.833 0.333 CB 0.770 7 residues pruned to eliminate duplicates Z: 6 4.032 1.442 0.516 0.342 0.800 0.400 O 1.224 5 residues pruned to eliminate duplicates Z: 7 7.136 1.390 0.400 0.782 1.000 0.667 O 1.168 7 residues pruned to eliminate duplicates Z: 10 9.558 2.027 0.386 0.473 0.778 0.333 CB 1.499 10 residues pruned to eliminate duplicates Z: 14 10.974 1.787 0.395 0.558 0.769 0.538 N 1.501 14 residues pruned to eliminate duplicates Z: 9 2.789 1.321 0.579 0.177 0.750 0.500 CB 0.932 9 residues pruned to eliminate duplicates Z: 8 11.017 2.126 0.559 0.507 0.714 0.429 N 1.747 8 residues pruned to eliminate duplicates Z: 9 8.334 2.075 0.296 0.513 0.625 0.375 CB 1.730 9 residues pruned to eliminate duplicates Z: 8 12.158 2.134 0.437 0.522 0.857 0.429 CB 1.710 8 residues pruned to eliminate duplicates Z: 8 7.627 2.103 0.304 0.451 0.714 0.429 CB 1.549 8 residues pruned to eliminate duplicates Z: 10 7.260 1.798 0.102 0.382 0.889 0.667 CB 1.558 10 residues pruned to eliminate duplicates Z: 7 7.899 2.046 0.496 0.640 0.667 0.167 N 1.387 7 residues pruned to eliminate duplicates Z: 7 6.101 1.948 0.424 0.338 0.833 0.500 CB 1.286 7 residues pruned to eliminate duplicates Z: 9 6.518 1.751 0.306 0.269 0.875 0.500 CB 1.496 9 residues pruned to eliminate duplicates Z: 12 9.294 1.735 0.555 0.450 0.909 0.455 CB 1.203 12 residues pruned to eliminate duplicates Z: 7 8.783 1.884 0.589 0.797 1.000 0.833 CB 0.924 7 residues pruned to eliminate duplicates Z: 10 9.669 1.844 0.402 0.545 0.889 0.444 CB 1.342 10 residues pruned to eliminate duplicates Z: 9 9.542 1.875 0.367 0.641 0.875 0.500 CB 1.318 9 residues pruned to eliminate duplicates Z: 7 7.097 1.572 0.756 0.653 0.833 0.667 O 1.092 Z: 8 3.122 1.476 0.670 0.200 0.857 0.000 CB 0.797 8 residues pruned to eliminate duplicates Z: 10 5.503 1.695 0.470 0.489 0.889 0.556 CB 0.837 10 residues pruned to eliminate duplicates Z: 6 3.305 1.442 0.369 0.446 0.800 0.800 CB 0.989 5 residues pruned to eliminate duplicates Z: 7 4.784 1.483 0.825 0.413 1.000 0.333 CB 0.790 Z: 6 4.609 1.745 0.467 0.280 0.800 0.800 CA 1.291 6 residues pruned to eliminate duplicates Z: 10 7.688 1.712 0.308 0.676 0.889 0.667 CB 1.095 9 residues pruned to eliminate duplicates Z: 7 8.513 1.797 0.559 0.522 0.833 0.500 O 1.457 7 residues pruned to eliminate duplicates Z: 9 8.759 1.876 0.753 0.513 0.750 0.375 CB 1.239 9 residues pruned to eliminate duplicates Z: 9 8.003 1.964 0.411 0.462 0.750 0.500 CB 1.415 9 residues pruned to eliminate duplicates Z: 13 5.878 1.786 0.254 0.378 0.750 0.583 CB 1.151 13 residues pruned to eliminate duplicates Z: 13 8.972 1.816 0.461 0.533 0.833 0.583 CB 1.134 13 residues pruned to eliminate duplicates Z: 11 8.639 1.657 0.809 0.552 0.800 0.200 CB 1.083 10 residues pruned to eliminate duplicates Z: 18 11.513 1.626 0.391 0.707 0.882 0.529 CB 1.159 18 residues pruned to eliminate duplicates Z: 18 12.535 1.623 0.546 0.655 0.882 0.588 CB 1.189 18 residues pruned to eliminate duplicates Z: 13 13.517 1.770 0.517 0.814 1.000 0.417 CB 1.106 13 residues pruned to eliminate duplicates Z: 6 4.628 1.878 -0.014 0.651 0.800 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 6 6.364 1.847 -0.006 0.670 1.000 0.600 N 1.326 6 residues pruned to eliminate duplicates Z: 6 3.374 1.504 0.030 0.399 1.000 0.600 CB 1.084 Z: 6 6.442 1.396 0.862 0.661 1.000 0.000 CA 0.955 Z: 7 4.518 1.710 0.566 0.150 0.833 0.500 N 1.271 7 residues pruned to eliminate duplicates Z: 17 10.834 1.873 0.655 0.385 0.875 0.562 N 1.128 19 residues pruned to eliminate duplicates Z: 19 10.057 1.917 0.476 0.316 0.722 0.444 N 1.421 18 residues pruned to eliminate duplicates Z: 15 10.019 1.994 0.319 0.369 0.786 0.500 N 1.492 16 residues pruned to eliminate duplicates Z: 20 9.951 1.892 0.359 0.324 0.737 0.316 CB 1.462 16 residues pruned to eliminate duplicates Z: 19 18.178 1.993 0.275 0.521 1.000 0.722 CB 1.650 46 residues pruned to eliminate duplicates Z: 11 9.433 1.703 0.406 0.756 0.900 0.600 O 1.102 21 residues pruned to eliminate duplicates Z: 21 13.429 1.954 0.333 0.442 0.850 0.500 CB 1.440 21 residues pruned to eliminate duplicates Z: 22 17.175 1.976 0.419 0.459 0.905 0.619 CB 1.541 22 residues pruned to eliminate duplicates Z: 9 9.293 1.850 0.318 0.512 0.875 0.625 O 1.521 9 residues pruned to eliminate duplicates Z: 8 9.796 1.954 0.376 0.515 0.857 0.286 N 1.583 7 residues pruned to eliminate duplicates Z: 12 10.126 1.921 0.442 0.436 0.818 0.273 CB 1.439 12 residues pruned to eliminate duplicates Z: 10 12.752 1.974 0.375 0.543 1.000 0.333 CB 1.502 9 residues pruned to eliminate duplicates Z: 9 9.136 1.892 0.380 0.521 0.875 0.250 CB 1.385 9 residues pruned to eliminate duplicates Z: 9 9.269 1.942 0.479 0.571 0.875 0.250 N 1.217 9 residues pruned to eliminate duplicates Z: 23 15.207 1.946 0.342 0.446 0.909 0.591 CB 1.443 23 residues pruned to eliminate duplicates Z: 18 15.589 1.978 0.546 0.413 0.941 0.471 CB 1.438 16 residues pruned to eliminate duplicates Z: 20 12.782 1.953 0.314 0.403 0.947 0.579 CB 1.337 20 residues pruned to eliminate duplicates Z: 9 9.349 1.972 0.307 0.549 1.000 0.625 CB 1.223 9 residues pruned to eliminate duplicates Z: 8 9.289 2.136 0.288 0.599 0.857 0.571 CB 1.355 8 residues pruned to eliminate duplicates Z: 7 20.624 2.306 0.623 0.693 1.000 0.667 CB 1.886 7 residues pruned to eliminate duplicates Z: 7 15.255 2.216 0.402 0.568 1.000 0.333 CB 1.877 7 residues pruned to eliminate duplicates Z: 7 14.862 2.299 0.427 0.676 0.833 0.500 CB 1.888 7 residues pruned to eliminate duplicates Z: 7 16.862 2.305 0.342 0.702 1.000 0.667 CB 1.850 7 residues pruned to eliminate duplicates Z: 8 12.062 1.988 0.777 0.691 1.000 0.571 CB 1.083 7 residues pruned to eliminate duplicates Z: 8 17.839 1.899 0.909 0.778 1.000 0.571 CB 1.456 9 residues pruned to eliminate duplicates Z: 7 15.633 2.026 0.526 0.895 1.000 0.833 CB 1.481 7 residues pruned to eliminate duplicates Z: 7 8.571 2.051 0.629 0.712 0.833 0.500 CB 1.037 7 residues pruned to eliminate duplicates Z: 9 9.625 1.909 0.451 0.649 0.875 0.750 CB 1.222 9 residues pruned to eliminate duplicates Z: 7 8.778 1.682 0.715 0.708 0.833 0.500 CB 1.235 7 residues pruned to eliminate duplicates Z: 12 16.140 2.259 0.471 0.609 0.818 0.364 N 1.615 12 residues pruned to eliminate duplicates Z: 10 14.493 2.140 0.263 0.825 1.000 0.778 CB 1.349 10 residues pruned to eliminate duplicates Z: 13 13.310 2.192 0.333 0.619 0.750 0.417 N 1.567 13 residues pruned to eliminate duplicates Z: 14 16.800 2.164 0.514 0.542 0.923 0.692 N 1.478 11 residues pruned to eliminate duplicates Z: 10 19.945 2.178 0.406 0.875 1.000 0.778 CB 1.579 10 residues pruned to eliminate duplicates Z: 17 12.863 2.075 0.247 0.507 0.875 0.500 CB 1.411 17 residues pruned to eliminate duplicates Z: 15 16.799 2.112 0.410 0.504 0.929 0.571 N 1.617 14 residues pruned to eliminate duplicates Z: 13 18.181 2.190 0.362 0.672 1.000 0.667 CB 1.502 13 residues pruned to eliminate duplicates Z: 14 13.520 2.067 0.368 0.626 0.846 0.769 CB 1.392 14 residues pruned to eliminate duplicates Z: 15 12.926 1.993 0.453 0.594 0.857 0.500 CB 1.272 15 residues pruned to eliminate duplicates Z: 6 2.868 1.455 -0.006 0.571 1.000 0.400 CB 0.828 Z: 7 8.500 1.968 0.243 0.666 1.000 1.000 CB 1.217 8 residues pruned to eliminate duplicates Z: 7 7.572 1.952 0.088 0.711 1.000 1.000 CB 1.203 7 residues pruned to eliminate duplicates Z: 9 5.016 1.954 0.083 0.362 0.625 0.375 CB 1.554 9 residues pruned to eliminate duplicates Z: 8 7.409 1.952 0.098 0.436 0.857 0.571 CB 1.629 8 residues pruned to eliminate duplicates Z: 15 8.564 1.941 0.118 0.478 0.857 0.500 CB 1.257 15 residues pruned to eliminate duplicates Z: 9 6.468 1.670 0.424 0.500 0.750 0.375 CB 1.281 9 residues pruned to eliminate duplicates Z: 14 7.664 1.973 0.027 0.510 0.846 0.538 CB 1.227 14 residues pruned to eliminate duplicates Z: 13 7.386 1.962 0.146 0.439 0.833 0.500 CB 1.212 13 residues pruned to eliminate duplicates Z: 6 4.471 1.923 -0.107 0.379 1.000 0.800 CB 1.324 6 residues pruned to eliminate duplicates Z: 8 3.302 1.825 -0.080 0.307 0.714 0.571 CB 1.289 8 residues pruned to eliminate duplicates Z: 10 5.877 1.859 0.071 0.516 0.778 0.444 CB 1.245 10 residues pruned to eliminate duplicates Z: 7 5.172 1.852 -0.219 0.499 1.000 0.500 CB 1.461 16 residues pruned to eliminate duplicates Z: 10 19.374 2.124 0.459 0.864 1.000 0.889 CB 1.528 11 residues pruned to eliminate duplicates Z: 10 12.221 2.112 0.367 0.834 0.889 0.889 CB 1.191 10 residues pruned to eliminate duplicates Z: 11 13.967 1.892 0.623 0.632 0.900 0.400 O 1.413 11 residues pruned to eliminate duplicates Z: 9 15.480 2.163 0.587 0.818 0.750 0.375 CB 1.613 9 residues pruned to eliminate duplicates Z: 13 10.184 1.871 0.329 0.575 0.750 0.417 CB 1.466 13 residues pruned to eliminate duplicates Z: 12 9.119 1.896 0.261 0.578 0.909 0.455 CB 1.174 12 residues pruned to eliminate duplicates Z: 11 12.662 1.955 0.362 0.868 1.000 0.700 CB 1.099 11 residues pruned to eliminate duplicates Z: 10 12.541 2.031 0.231 0.731 0.889 0.667 CB 1.528 10 residues pruned to eliminate duplicates Z: 13 14.224 1.779 0.552 0.734 0.917 0.583 CB 1.314 19 residues pruned to eliminate duplicates Z: 15 12.432 1.703 0.426 0.735 0.857 0.571 CB 1.293 18 residues pruned to eliminate duplicates Z: 6 2.501 1.092 0.294 0.625 1.000 0.400 CB 0.704 6 residues pruned to eliminate duplicates Z: 9 4.043 1.364 0.050 0.592 0.875 0.500 CB 1.045 6 residues pruned to eliminate duplicates Z: 7 6.235 1.559 0.344 0.741 1.000 0.667 CB 0.979 7 residues pruned to eliminate duplicates Z: 9 6.304 1.296 0.593 0.768 1.000 0.375 N 0.852 9 residues pruned to eliminate duplicates Z: 6 2.200 1.408 0.064 0.296 1.000 0.600 CB 0.825 6 residues pruned to eliminate duplicates Z: 6 2.961 1.815 0.163 0.582 0.600 0.200 CB 0.967 Z: 8 6.212 1.653 0.685 0.787 0.714 0.571 CB 0.917 6 residues pruned to eliminate duplicates Z: 6 2.878 1.776 0.500 0.769 0.400 0.200 CB 0.952 6 residues pruned to eliminate duplicates Z: 6 4.481 1.778 0.663 0.809 0.600 0.200 CB 0.862 6 residues pruned to eliminate duplicates Z: 12 3.831 1.578 0.599 0.183 0.636 0.273 CB 1.053 5 residues pruned to eliminate duplicates Z: 9 3.959 1.603 0.472 0.476 0.750 0.375 CB 0.810 9 residues pruned to eliminate duplicates Z: 6 2.404 1.536 0.439 0.210 0.600 0.200 N 1.142 6 1.821 1.185 0.702 0.303 0.600 0.400 C 0.837 ? Z: 14 10.733 1.575 0.848 0.763 0.769 0.385 N 1.052 14 residues pruned to eliminate duplicates Z: 11 6.867 1.767 0.527 0.306 0.800 0.300 N 1.248 11 residues pruned to eliminate duplicates Z: 10 4.841 1.503 0.263 0.350 0.889 0.556 CB 1.125 Z: 11 16.737 1.757 0.398 0.893 1.000 1.000 N 1.546 19 residues pruned to eliminate duplicates Z: 13 13.396 1.663 0.284 0.877 1.000 0.833 CB 1.315 14 residues pruned to eliminate duplicates Z: 12 14.102 1.761 0.312 0.828 1.000 0.818 CB 1.385 12 residues pruned to eliminate duplicates Z: 12 8.183 1.658 0.214 0.509 0.818 0.455 N 1.485 12 residues pruned to eliminate duplicates Z: 8 3.485 1.577 0.403 0.487 0.714 0.571 N 0.845 8 residues pruned to eliminate duplicates Z: 14 7.608 1.662 0.053 0.600 0.923 0.615 N 1.188 14 residues pruned to eliminate duplicates Z: 15 8.907 1.723 0.451 0.354 0.786 0.357 N 1.419 11 residues pruned to eliminate duplicates Z: 14 10.208 1.603 0.243 0.743 0.846 0.538 N 1.351 14 residues pruned to eliminate duplicates Z: 10 8.826 1.728 0.268 0.697 0.889 0.444 N 1.261 10 residues pruned to eliminate duplicates Z: 6 8.515 2.006 0.719 0.202 1.000 0.200 CB 1.574 6 residues pruned to eliminate duplicates Z: 18 9.758 1.919 0.344 0.262 0.824 0.353 CB 1.461 18 residues pruned to eliminate duplicates Z: 17 9.746 1.975 0.272 0.424 0.875 0.312 CB 1.199 17 residues pruned to eliminate duplicates Z: 13 7.518 1.854 0.348 0.310 0.833 0.417 CB 1.288 28 residues pruned to eliminate duplicates Z: 6 8.409 2.005 0.340 0.794 1.000 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 22 12.601 1.910 0.288 0.457 0.905 0.333 CB 1.290 23 residues pruned to eliminate duplicates Z: 7 8.494 1.871 0.411 0.739 1.000 0.500 CB 1.060 7 residues pruned to eliminate duplicates Z: 26 13.379 1.749 0.621 0.377 0.840 0.240 CB 1.281 26 residues pruned to eliminate duplicates Z: 9 6.820 1.924 0.254 0.612 0.625 0.125 N 1.438 9 residues pruned to eliminate duplicates Z: 18 13.298 2.042 0.404 0.360 0.824 0.471 CB 1.589 18 residues pruned to eliminate duplicates Z: 17 14.721 2.028 0.629 0.417 0.812 0.375 N 1.495 20 residues pruned to eliminate duplicates Z: 8 10.692 1.809 0.755 0.647 1.000 0.429 CB 1.110 8 residues pruned to eliminate duplicates Z: 8 6.263 1.596 0.388 0.825 1.000 0.286 CB 0.806 7 residues pruned to eliminate duplicates Z: 6 3.070 1.473 0.735 0.245 0.800 0.400 CB 0.902 Z: 10 14.699 1.796 0.677 0.591 1.000 0.889 N 1.491 10 residues pruned to eliminate duplicates Z: 16 18.487 1.874 0.576 0.702 1.000 0.867 CB 1.345 16 residues pruned to eliminate duplicates Z: 7 10.475 2.148 0.324 0.537 0.833 0.500 N 1.740 8 residues pruned to eliminate duplicates Z: 13 17.525 1.947 0.533 0.838 1.000 0.667 CB 1.267 13 residues pruned to eliminate duplicates Z: 17 23.831 2.037 0.689 0.693 0.938 0.375 CB 1.548 17 residues pruned to eliminate duplicates Z: 13 16.991 2.032 0.662 0.574 0.833 0.583 N 1.622 13 residues pruned to eliminate duplicates Z: 23 18.386 1.859 0.540 0.583 0.909 0.545 CB 1.391 22 residues pruned to eliminate duplicates Z: 13 19.633 1.850 0.580 0.857 1.000 1.000 O 1.429 13 residues pruned to eliminate duplicates Z: 18 19.398 1.934 0.713 0.622 0.882 0.588 CB 1.435 18 residues pruned to eliminate duplicates Z: 18 21.935 2.047 0.580 0.650 0.941 0.588 CB 1.519 18 residues pruned to eliminate duplicates Z: 17 19.337 2.067 0.589 0.683 0.812 0.562 CB 1.532 17 residues pruned to eliminate duplicates Z: 17 14.248 1.899 0.380 0.652 0.938 0.688 CB 1.259 17 residues pruned to eliminate duplicates Z: 17 18.473 2.048 0.364 0.751 0.938 0.625 CB 1.410 17 residues pruned to eliminate duplicates Z: 9 15.472 2.045 0.421 0.718 1.000 0.250 N 1.546 9 residues pruned to eliminate duplicates Z: 16 10.341 1.802 0.251 0.581 0.800 0.200 CB 1.370 16 residues pruned to eliminate duplicates Z: 14 10.709 1.878 0.279 0.518 0.923 0.308 N 1.316 14 residues pruned to eliminate duplicates Z: 11 12.713 1.963 0.413 0.679 0.900 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 13 9.920 1.926 0.376 0.495 0.750 0.333 CB 1.448 13 residues pruned to eliminate duplicates Z: 10 10.725 2.064 0.504 0.602 0.667 0.444 N 1.569 10 residues pruned to eliminate duplicates Z: 18 9.311 1.711 0.474 0.486 0.706 0.294 CB 1.286 18 residues pruned to eliminate duplicates Z: 18 9.554 1.769 0.452 0.478 0.765 0.471 N 1.206 18 residues pruned to eliminate duplicates Z: 14 13.700 1.901 0.637 0.660 0.769 0.462 CB 1.368 10 residues pruned to eliminate duplicates Z: 11 15.904 1.925 0.642 0.780 0.900 0.700 N 1.381 17 residues pruned to eliminate duplicates Z: 13 13.370 1.831 0.690 0.708 0.833 0.667 N 1.239 13 residues pruned to eliminate duplicates Z: 8 2.272 1.257 0.349 0.103 0.857 0.286 N 0.981 Z: 7 3.850 1.628 -0.045 0.483 1.000 0.500 O 1.028 Z: 19 8.334 1.809 0.246 0.296 0.778 0.333 N 1.408 37 residues pruned to eliminate duplicates Z: 10 10.725 1.960 0.164 0.857 1.000 0.667 CB 1.155 10 residues pruned to eliminate duplicates Z: 11 6.099 2.011 0.030 0.386 0.800 0.200 CB 1.314 11 residues pruned to eliminate duplicates Z: 20 11.674 1.861 0.239 0.476 0.895 0.316 CB 1.330 23 residues pruned to eliminate duplicates Z: 10 9.511 2.009 0.013 0.787 0.889 0.778 CB 1.361 10 residues pruned to eliminate duplicates Z: 23 14.007 1.787 0.552 0.454 0.864 0.455 CB 1.307 21 residues pruned to eliminate duplicates Z: 11 10.724 1.931 0.085 0.818 0.900 0.700 CB 1.364 11 residues pruned to eliminate duplicates Z: 19 16.316 1.913 0.515 0.506 0.889 0.333 CB 1.484 19 residues pruned to eliminate duplicates Z: 16 12.760 1.957 0.599 0.440 0.800 0.467 CB 1.400 16 residues pruned to eliminate duplicates Z: 12 11.304 1.995 0.456 0.497 0.818 0.455 CB 1.438 12 residues pruned to eliminate duplicates Z: 18 10.214 1.850 0.476 0.344 0.824 0.059 CB 1.304 18 residues pruned to eliminate duplicates Z: 17 6.776 1.763 0.179 0.186 0.875 0.188 N 1.358 17 residues pruned to eliminate duplicates Z: 19 11.414 1.831 0.436 0.457 0.833 0.278 CB 1.283 19 residues pruned to eliminate duplicates Z: 17 11.914 1.949 0.309 0.460 0.875 0.125 N 1.390 17 residues pruned to eliminate duplicates Z: 17 7.512 1.750 0.436 0.270 0.750 0.125 N 1.294 17 residues pruned to eliminate duplicates Z: 20 11.350 1.814 0.609 0.413 0.737 0.211 N 1.326 20 residues pruned to eliminate duplicates Z: 21 12.437 1.857 0.471 0.460 0.850 0.250 CB 1.247 21 residues pruned to eliminate duplicates Z: 8 6.978 1.879 0.061 0.673 0.857 0.714 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 6.907 1.700 0.370 0.734 0.857 0.571 CB 1.059 7 residues pruned to eliminate duplicates Z: 7 7.431 1.848 0.151 0.749 1.000 0.667 CB 1.142 9 residues pruned to eliminate duplicates Z: 6 5.817 1.960 0.582 0.592 0.800 0.400 CB 0.960 4 residues pruned to eliminate duplicates Z: 7 7.064 1.887 0.226 0.696 1.000 0.333 CB 1.042 7 residues pruned to eliminate duplicates Z: 6 6.330 1.949 0.519 0.625 0.600 0.400 CB 1.417 6 residues pruned to eliminate duplicates Z: 10 4.322 1.688 0.246 0.420 0.889 0.111 N 0.838 10 residues pruned to eliminate duplicates Z: 11 4.269 1.671 0.122 0.448 0.700 0.200 N 1.085 7 residues pruned to eliminate duplicates Z: 10 10.536 1.708 0.664 0.605 0.889 0.333 N 1.257 12 residues pruned to eliminate duplicates Z: 10 9.293 1.415 0.652 0.822 0.889 0.889 O 1.128 10 residues pruned to eliminate duplicates Z: 9 5.690 1.538 0.147 0.629 0.875 0.375 O 1.155 7 residues pruned to eliminate duplicates Z: 9 7.926 1.375 0.931 0.770 1.000 0.750 CB 0.831 9 residues pruned to eliminate duplicates Z: 8 12.281 1.635 0.734 0.812 1.000 1.000 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 8.956 1.623 0.994 0.630 0.857 0.571 O 1.080 8 residues pruned to eliminate duplicates Z: 9 4.827 1.674 0.946 0.509 0.625 0.375 CB 0.830 Z: 7 4.656 1.495 0.530 0.710 0.667 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 3.401 1.637 1.013 0.465 0.800 0.200 CB 0.598 6 residues pruned to eliminate duplicates Z: 6 10.189 1.593 1.017 0.779 1.000 0.400 CB 1.109 5 residues pruned to eliminate duplicates Z: 6 11.841 1.537 1.082 0.834 1.000 0.600 CB 1.240 9 residues pruned to eliminate duplicates Z: 8 8.601 1.543 0.472 0.866 1.000 1.000 CB 1.048 8 residues pruned to eliminate duplicates Z: 7 2.916 1.587 -0.082 0.289 1.000 0.667 N 1.036 6 1.406 1.426 0.357 0.114 0.800 0.200 CB 0.662 ? Z: 8 3.418 1.643 0.437 0.686 0.857 0.571 CB 0.538 6 residues pruned to eliminate duplicates Z: 13 10.755 1.886 0.502 0.733 0.833 0.583 CB 1.066 13 residues pruned to eliminate duplicates Z: 9 9.019 2.065 -0.032 0.750 0.875 0.625 CB 1.459 9 residues pruned to eliminate duplicates Z: 12 9.270 1.950 0.594 0.464 0.818 0.545 CB 1.140 14 residues pruned to eliminate duplicates Z: 12 18.164 1.982 0.511 0.835 1.000 0.636 CB 1.370 12 residues pruned to eliminate duplicates Z: 11 12.210 1.977 0.231 0.833 0.900 0.700 CB 1.323 11 residues pruned to eliminate duplicates Z: 10 7.534 1.994 0.180 0.672 0.778 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 14 16.847 1.966 0.498 0.759 0.923 0.846 CB 1.365 13 residues pruned to eliminate duplicates Z: 11 12.887 1.690 0.893 0.839 0.800 0.700 N 1.189 10 residues pruned to eliminate duplicates Z: 14 15.251 1.949 0.520 0.821 0.923 0.692 CB 1.172 14 residues pruned to eliminate duplicates Z: 15 15.117 2.015 0.572 0.670 0.857 0.643 CB 1.272 14 residues pruned to eliminate duplicates Z: 15 16.387 1.892 0.669 0.871 0.857 0.643 CB 1.181 15 residues pruned to eliminate duplicates Z: 17 14.276 1.798 0.602 0.871 0.875 0.750 CB 1.033 17 residues pruned to eliminate duplicates Z: 15 16.328 1.883 0.547 0.813 0.929 0.571 CB 1.229 16 residues pruned to eliminate duplicates Z: 13 20.008 1.976 0.745 0.903 1.000 0.750 CB 1.194 13 residues pruned to eliminate duplicates Z: 14 15.999 1.900 0.591 0.741 0.923 0.692 CB 1.281 12 residues pruned to eliminate duplicates Z: 8 14.826 1.766 0.752 0.765 1.000 0.571 CB 1.432 7 residues pruned to eliminate duplicates Z: 7 12.254 1.811 0.645 0.895 0.833 0.667 CB 1.444 7 residues pruned to eliminate duplicates Z: 16 9.579 1.840 0.467 0.427 0.800 0.533 CB 1.236 16 residues pruned to eliminate duplicates Z: 15 11.776 1.985 0.582 0.482 0.714 0.500 CB 1.429 15 residues pruned to eliminate duplicates Z: 15 16.788 1.993 0.623 0.627 0.857 0.571 CB 1.435 16 residues pruned to eliminate duplicates Z: 9 9.731 1.883 0.687 0.493 0.750 0.375 CB 1.455 9 residues pruned to eliminate duplicates Z: 13 15.053 2.067 0.584 0.583 0.833 0.583 CB 1.470 13 residues pruned to eliminate duplicates Z: 15 16.281 2.005 0.633 0.572 0.857 0.500 CB 1.447 15 residues pruned to eliminate duplicates Z: 7 7.533 1.646 0.592 0.538 1.000 1.000 CB 1.131 7 residues pruned to eliminate duplicates Z: 12 18.703 2.130 0.629 0.733 0.909 0.636 CB 1.450 12 residues pruned to eliminate duplicates Z: 16 11.969 1.955 0.525 0.556 0.800 0.467 CB 1.227 16 residues pruned to eliminate duplicates Z: 14 15.636 2.004 0.640 0.606 0.846 0.615 CB 1.410 14 residues pruned to eliminate duplicates Z: 19 11.196 1.775 0.573 0.479 0.833 0.444 CB 1.159 19 residues pruned to eliminate duplicates Z: 17 10.266 1.994 0.436 0.347 0.812 0.438 CB 1.303 17 residues pruned to eliminate duplicates Z: 12 8.640 1.959 0.476 0.387 0.727 0.364 CB 1.397 12 residues pruned to eliminate duplicates Z: 21 11.388 1.962 0.483 0.375 0.750 0.500 CB 1.333 27 residues pruned to eliminate duplicates Z: 6 11.387 2.085 0.744 0.462 0.800 0.600 CB 1.821 6 residues pruned to eliminate duplicates Z: 12 9.161 2.096 0.568 0.410 0.818 0.455 CB 1.129 12 residues pruned to eliminate duplicates Z: 8 13.517 2.272 0.532 0.685 0.857 0.714 CB 1.445 8 residues pruned to eliminate duplicates Z: 11 17.122 1.951 0.653 0.825 0.900 0.800 N 1.408 11 residues pruned to eliminate duplicates Z: 14 16.011 2.054 0.390 0.719 0.923 0.846 CB 1.383 14 residues pruned to eliminate duplicates Z: 18 11.344 1.872 0.516 0.558 0.765 0.529 CB 1.199 13 residues pruned to eliminate duplicates Z: 14 14.341 2.033 0.259 0.890 0.923 0.692 CB 1.211 14 residues pruned to eliminate duplicates Z: 15 16.936 1.907 0.460 0.650 0.929 0.714 CB 1.523 15 residues pruned to eliminate duplicates Z: 12 19.669 2.059 0.452 0.804 1.000 0.909 CB 1.520 17 residues pruned to eliminate duplicates Z: 14 21.783 2.034 0.492 0.864 1.000 0.846 CB 1.460 14 residues pruned to eliminate duplicates Z: 12 17.445 2.197 0.393 0.753 0.909 0.727 CB 1.508 12 residues pruned to eliminate duplicates Z: 19 17.952 1.985 0.526 0.629 0.889 0.667 CB 1.393 14 residues pruned to eliminate duplicates Z: 14 22.818 2.065 0.504 0.909 1.000 0.923 CB 1.446 14 residues pruned to eliminate duplicates Z: 13 21.466 2.176 0.542 0.894 1.000 0.917 CB 1.325 14 residues pruned to eliminate duplicates Z: 19 19.704 1.910 0.588 0.875 0.944 0.778 CB 1.179 19 residues pruned to eliminate duplicates Z: 12 21.096 2.139 0.745 0.902 1.000 0.818 CB 1.216 12 residues pruned to eliminate duplicates Z: 16 17.579 1.994 0.601 0.840 0.867 0.667 CB 1.225 16 residues pruned to eliminate duplicates Z: 13 12.271 1.973 0.532 0.761 0.667 0.333 CB 1.394 13 residues pruned to eliminate duplicates Z: 17 14.395 1.879 0.593 0.671 0.875 0.438 CB 1.173 17 residues pruned to eliminate duplicates 443 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 15 D: 9 E: 7 F: 10 G: 8 H: 7 I: 8 J: 7 K: 6 L: 6 M: 8 N: 7 O: 10 P: 11 Q: 7 R: 11 S: 14 T: 34 U: 8 V: 15 W: 14 X: 11 Y: 7 Z: 12 Z: 20 Z: 18 Z: 14 Z: 24 Z: 10 Z: 12 Z: 7 Z: 16 Z: 16 Z: 9 Z: 6 Z: 18 Z: 9 CC for partial structure against native data = 16.14 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.511, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4280 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: 13 28.497 2.242 0.478 0.892 1.000 0.833 CB 1.783 B: 13 20.572 2.140 0.433 0.903 1.000 0.750 CB 1.380 13 residues pruned to eliminate duplicates C: 10 7.345 1.942 0.335 0.524 0.667 0.222 CB 1.384 D: 10 10.467 1.984 0.168 0.489 1.000 0.444 CB 1.523 E: 9 10.325 2.150 0.225 0.627 0.750 0.375 CB 1.641 F: 13 15.812 2.025 0.209 0.860 0.917 0.833 CB 1.497 12 residues pruned to eliminate duplicates G: 14 13.564 2.006 0.514 0.493 0.923 0.538 CB 1.352 H: 18 14.314 1.954 0.749 0.461 0.824 0.588 CB 1.283 5 residues pruned to eliminate duplicates I: 8 8.098 2.194 0.149 0.637 0.714 0.571 CB 1.495 8 residues pruned to eliminate duplicates J: 10 9.356 1.968 0.220 0.542 0.889 0.667 CB 1.402 K: 16 13.077 1.901 0.611 0.511 0.867 0.467 CB 1.259 14 residues pruned to eliminate duplicates L: 19 12.196 1.859 0.427 0.517 0.889 0.556 CB 1.199 14 residues pruned to eliminate duplicates M: 16 24.421 2.198 0.638 0.763 1.000 0.733 CB 1.387 N: 7 9.669 1.783 0.066 0.826 1.000 1.000 C 1.565 O: 9 7.137 2.054 0.529 0.339 0.750 0.375 CB 1.277 9 residues pruned to eliminate duplicates P: 6 3.446 1.884 0.572 0.479 0.600 0.200 CB 0.886 Q: 8 5.251 1.630 0.081 0.523 1.000 0.571 CB 1.102 R: 6 9.135 2.008 0.167 0.735 1.000 0.800 N 1.411 6 residues pruned to eliminate duplicates S: 11 8.337 1.852 0.140 0.678 0.800 0.500 N 1.325 T: 7 6.974 1.569 0.701 0.752 1.000 0.500 CB 0.852 U: 9 7.265 1.847 0.325 0.528 0.750 0.375 CB 1.361 9 residues pruned to eliminate duplicates V: 11 11.751 1.877 0.280 0.776 0.900 0.700 N 1.348 11 residues pruned to eliminate duplicates W: 9 3.479 1.538 0.431 0.243 0.750 0.375 CB 1.003 X: 13 9.532 1.967 0.353 0.407 0.917 0.583 CB 1.243 9 residues pruned to eliminate duplicates Y: 13 10.244 2.003 0.524 0.863 0.917 0.667 CB 0.775 Z: 15 9.088 1.687 0.629 0.396 0.714 0.500 O 1.381 Z: 12 9.001 1.950 0.660 0.303 0.727 0.364 CB 1.435 Z: 11 9.924 2.008 0.332 0.606 0.700 0.400 N 1.515 11 residues pruned to eliminate duplicates Z: 17 14.313 1.911 0.510 0.451 0.875 0.500 CB 1.490 26 residues pruned to eliminate duplicates Z: 9 7.692 1.911 0.291 0.572 0.875 0.750 CB 1.175 Z: 14 18.462 2.152 0.576 0.598 0.846 0.615 CB 1.626 14 residues pruned to eliminate duplicates Z: 6 3.555 1.855 0.520 0.353 0.800 0.400 CB 0.827 Z: 9 3.996 1.579 0.242 0.392 0.750 0.375 CB 1.076 Z: 18 24.237 2.177 0.400 0.754 1.000 0.765 CB 1.538 16 residues pruned to eliminate duplicates Z: 16 11.694 1.875 0.489 0.607 0.800 0.467 CB 1.221 16 residues pruned to eliminate duplicates Z: 8 7.560 1.886 0.200 0.571 0.714 0.429 CB 1.649 8 residues pruned to eliminate duplicates Z: 8 10.882 1.849 0.763 0.693 0.857 0.429 CB 1.234 8 residues pruned to eliminate duplicates Z: 19 9.415 1.729 0.430 0.355 0.833 0.167 CB 1.260 Z: 6 3.994 2.152 -0.264 0.432 1.000 0.600 CB 1.211 Z: 6 5.954 1.873 0.166 0.425 1.000 1.000 CB 1.317 6 residues pruned to eliminate duplicates Z: 13 15.063 2.101 0.232 0.658 0.917 0.750 CB 1.582 9 residues pruned to eliminate duplicates Z: 7 3.695 2.086 -0.266 0.359 1.000 0.667 CB 1.147 Z: 6 4.875 1.586 0.457 0.834 1.000 0.600 CB 0.707 Z: 13 5.069 1.802 0.171 0.433 0.750 0.500 CB 0.991 8 residues pruned to eliminate duplicates Z: 10 8.968 1.969 0.244 0.532 1.000 0.667 CB 1.183 10 residues pruned to eliminate duplicates Z: 9 6.615 1.642 0.191 0.594 1.000 0.375 CB 1.093 Z: 10 5.154 1.581 0.316 0.338 0.778 0.444 CB 1.268 Z: 9 16.827 2.249 0.228 0.848 1.000 0.625 CB 1.598 10 residues pruned to eliminate duplicates Z: 6 6.201 1.657 0.074 0.759 1.000 0.800 O 1.237 Z: 13 10.186 1.725 0.204 0.856 1.000 0.917 O 1.045 Z: 6 3.845 1.848 0.452 0.487 1.000 0.600 CB 0.649 Z: 6 5.608 2.013 0.286 0.650 0.800 0.600 CB 1.053 5 residues pruned to eliminate duplicates Z: 9 4.201 1.868 0.058 0.694 0.625 0.625 CB 1.007 Z: 11 7.925 1.881 0.318 0.526 0.900 0.600 CB 1.095 Z: 6 2.742 1.748 0.014 0.282 0.800 0.400 CB 1.106 Z: 14 12.525 1.793 0.273 0.710 0.923 0.692 CB 1.363 13 residues pruned to eliminate duplicates Z: 6 4.418 1.931 -0.039 0.349 0.800 0.400 CB 1.567 Z: 9 9.167 2.249 0.300 0.631 0.750 0.250 CB 1.307 9 residues pruned to eliminate duplicates Z: 7 5.460 1.684 0.231 0.629 0.667 0.333 CB 1.428 Z: 8 6.058 1.577 0.594 0.468 1.000 0.571 CB 0.941 Z: 13 20.130 2.112 0.433 0.863 1.000 0.750 CB 1.409 13 residues pruned to eliminate duplicates Z: 14 8.656 2.023 0.305 0.836 0.923 0.615 CB 0.737 13 residues pruned to eliminate duplicates Z: 7 3.814 1.578 0.237 0.091 1.000 0.500 C 1.349 Z: 12 8.275 1.581 0.399 0.416 1.000 0.636 CB 1.232 Z: 18 17.669 1.971 0.644 0.813 0.882 0.706 CB 1.142 18 residues pruned to eliminate duplicates Z: 6 4.996 1.546 0.682 0.695 1.000 0.800 CB 0.719 Z: 16 22.548 1.879 0.655 0.824 1.000 0.733 CB 1.414 16 residues pruned to eliminate duplicates Z: 14 16.034 1.927 0.446 0.829 1.000 0.692 CB 1.200 14 residues pruned to eliminate duplicates Z: 6 3.390 1.815 0.071 0.344 0.800 0.400 CB 1.154 Z: 8 10.524 1.903 0.313 0.675 1.000 0.571 CB 1.354 Z: 16 6.524 1.890 0.363 0.281 0.667 0.467 N 1.255 Z: 14 10.622 1.780 0.200 0.891 0.923 0.846 CB 1.074 Z: 12 11.986 1.828 0.138 0.861 1.000 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 10 6.673 1.750 0.269 0.439 1.000 0.444 CB 1.066 7 residues pruned to eliminate duplicates Z: 7 12.822 1.861 0.697 0.750 0.833 0.500 CB 1.591 7 residues pruned to eliminate duplicates Z: 6 2.862 1.577 0.607 0.432 0.600 0.600 CB 0.903 Z: 7 3.789 1.542 0.281 0.556 0.667 0.500 CB 1.112 Z: 11 6.060 1.924 0.452 0.341 0.700 0.400 CB 1.166 11 residues pruned to eliminate duplicates Z: 6 5.942 1.537 0.394 0.837 1.000 0.800 CB 0.928 6 residues pruned to eliminate duplicates Z: 8 6.288 1.759 0.355 0.745 0.857 0.857 CB 0.934 9 residues pruned to eliminate duplicates Z: 8 2.590 1.451 0.333 0.241 0.571 0.286 CB 1.196 Z: 10 6.540 1.607 0.304 0.731 0.889 0.556 CB 0.951 Z: 8 8.857 2.010 0.160 0.648 0.857 0.857 CB 1.459 Z: 7 4.558 1.756 0.190 0.242 0.833 0.667 CB 1.440 Z: 8 2.589 1.605 0.074 0.778 0.857 0.571 CB 0.518 Z: 6 7.793 2.190 0.078 0.506 1.000 0.600 CB 1.468 Z: 8 3.495 2.022 0.240 0.648 1.000 0.714 CB 0.459 Z: 7 2.827 1.773 0.742 0.280 0.667 0.333 CB 0.719 6 residues pruned to eliminate duplicates Z: 7 4.554 1.731 0.138 0.551 0.667 0.667 O 1.347 Z: 13 10.943 1.759 0.475 0.672 0.833 0.583 CB 1.247 10 residues pruned to eliminate duplicates Z: 7 3.835 1.747 0.242 0.512 0.833 0.500 CB 0.856 Z: 9 2.115 1.536 0.729 0.092 0.500 0.375 CB 0.950 Z: 13 27.812 2.219 0.628 0.897 1.000 1.000 CB 1.591 17 residues pruned to eliminate duplicates Z: 6 5.160 1.784 0.450 0.533 0.600 0.600 C 1.439 Z: 10 3.206 1.827 0.609 0.157 0.444 0.333 O 1.245 7 residues pruned to eliminate duplicates Z: 14 11.212 1.439 0.495 0.690 1.000 0.615 CB 1.214 Z: 7 9.851 2.002 0.393 0.579 1.000 0.667 CB 1.336 Z: 8 8.289 1.637 0.213 0.856 1.000 0.857 CB 1.165 Z: 11 7.108 1.744 0.036 0.561 0.900 0.400 CB 1.302 6 residues pruned to eliminate duplicates Z: 11 8.234 2.013 0.210 0.885 1.000 0.900 CB 0.772 Z: 7 5.435 1.703 0.221 0.534 0.833 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 7 5.664 1.591 0.172 0.757 0.833 0.833 N 1.184 6 residues pruned to eliminate duplicates Z: 13 13.084 1.806 0.586 0.547 1.000 0.583 CB 1.260 13 residues pruned to eliminate duplicates Z: 6 7.473 2.072 0.141 0.430 1.000 0.600 CB 1.521 6 residues pruned to eliminate duplicates Z: 6 2.875 1.674 0.562 0.484 0.600 0.400 CB 0.833 Z: 8 7.404 1.826 0.156 0.643 0.857 0.286 N 1.353 Z: 8 9.225 1.882 0.499 0.769 0.857 0.571 CB 1.136 Z: 7 2.573 2.057 0.129 0.249 0.667 0.500 CB 0.905 Z: 10 8.387 1.641 0.288 0.675 0.889 0.556 CB 1.266 Z: 14 11.103 1.880 0.292 0.801 0.923 0.538 CB 1.055 13 residues pruned to eliminate duplicates Z: 13 9.193 1.919 0.498 0.360 0.750 0.250 CB 1.432 12 residues pruned to eliminate duplicates Z: 9 4.820 1.775 0.140 0.435 0.875 0.750 CB 1.029 9 residues pruned to eliminate duplicates Z: 6 2.494 1.460 0.546 0.577 0.800 0.800 CB 0.573 Z: 11 12.836 1.653 0.690 0.531 1.000 0.700 N 1.408 11 residues pruned to eliminate duplicates Z: 6 3.663 1.520 0.012 0.396 1.000 0.400 N 1.189 Z: 6 5.079 1.591 0.594 0.447 0.800 0.600 CB 1.182 7 residues pruned to eliminate duplicates Z: 9 3.712 1.850 0.167 0.753 0.875 0.750 CB 0.555 Z: 6 2.695 1.791 0.423 0.331 0.800 0.600 CB 0.711 6 residues pruned to eliminate duplicates Z: 16 8.743 1.802 0.430 0.459 0.800 0.333 CB 1.142 Z: 9 7.720 1.733 -0.075 0.830 1.000 0.750 CB 1.280 9 residues pruned to eliminate duplicates Z: 9 4.822 1.374 0.253 0.691 0.875 0.625 CB 0.950 Z: 8 8.919 1.777 0.179 0.782 1.000 0.429 O 1.256 6 residues pruned to eliminate duplicates Z: 6 7.927 1.940 0.542 0.520 0.800 0.600 CB 1.452 Z: 6 2.335 1.934 0.125 0.100 1.000 0.400 CB 0.800 Z: 6 6.576 1.719 0.358 0.604 0.800 0.400 O 1.427 Z: 15 22.132 2.026 0.597 0.847 0.929 0.857 CB 1.461 15 residues pruned to eliminate duplicates Z: 7 8.370 1.452 0.818 0.823 1.000 0.667 O 0.979 Z: 11 8.513 1.805 0.532 0.664 1.000 0.600 CB 0.836 Z: 8 7.438 2.120 0.258 0.302 0.857 0.571 CB 1.534 15 residues pruned to eliminate duplicates Z: 6 6.749 2.069 0.320 0.371 1.000 0.600 N 1.268 Z: 9 5.856 1.633 0.288 0.676 0.875 0.500 CB 0.957 9 residues pruned to eliminate duplicates 6 1.463 1.543 -0.116 0.300 0.800 0.400 CB 0.750 ? Z: 7 6.188 2.214 0.147 0.902 1.000 1.000 CB 0.710 Z: 6 4.064 1.468 0.319 0.744 0.800 0.400 CB 0.944 Z: 13 7.419 1.913 0.347 0.464 0.833 0.500 CB 1.035 13 residues pruned to eliminate duplicates Z: 8 8.042 1.831 0.082 0.773 1.000 0.429 CB 1.206 8 residues pruned to eliminate duplicates Z: 9 10.225 1.929 0.369 0.614 0.750 0.500 CB 1.639 9 residues pruned to eliminate duplicates Z: 6 4.257 2.143 0.359 0.564 1.000 0.800 CB 0.615 6 residues pruned to eliminate duplicates Z: 7 3.563 1.637 -0.081 0.363 0.833 0.667 CB 1.345 Z: 7 6.925 1.692 0.715 0.634 1.000 0.833 N 0.859 Z: 7 5.246 1.881 -0.034 0.778 0.833 0.833 CB 1.106 7 residues pruned to eliminate duplicates Z: 14 14.270 1.893 0.547 0.763 0.923 0.615 CB 1.160 14 residues pruned to eliminate duplicates Z: 11 7.708 1.944 0.219 0.794 0.900 0.700 CB 0.884 11 residues pruned to eliminate duplicates Z: 6 6.921 1.692 0.373 0.474 1.000 0.800 CB 1.368 Z: 7 2.050 1.592 0.265 0.546 0.833 0.500 CB 0.477 Z: 13 10.666 1.649 0.670 0.373 0.917 0.583 CB 1.396 11 residues pruned to eliminate duplicates Z: 6 8.966 2.039 0.527 0.728 0.800 0.600 CB 1.310 Z: 6 7.639 1.772 0.411 0.592 0.800 0.800 CB 1.564 Z: 14 9.143 1.576 0.204 0.703 0.923 0.846 CB 1.203 14 residues pruned to eliminate duplicates Z: 7 9.418 1.427 0.762 0.799 1.000 1.000 N 1.177 Z: 8 3.660 1.789 0.239 0.366 0.571 0.429 CB 1.261 9 residues pruned to eliminate duplicates Z: 7 7.993 2.015 0.299 0.816 1.000 1.000 CB 0.947 9 residues pruned to eliminate duplicates Z: 7 4.235 2.070 0.075 0.647 0.833 0.667 CB 0.813 7 residues pruned to eliminate duplicates Z: 6 3.541 1.686 -0.074 0.789 0.800 0.800 CB 0.983 6 residues pruned to eliminate duplicates Z: 6 5.258 1.582 0.221 0.614 1.000 1.000 CB 1.093 Z: 10 7.127 1.710 0.359 0.369 0.889 0.222 N 1.322 Z: 9 4.609 1.673 0.173 0.627 0.875 0.250 CB 0.842 Z: 8 7.246 1.987 -0.119 0.799 1.000 0.571 CB 1.204 8 residues pruned to eliminate duplicates Z: 8 5.551 1.669 -0.001 0.608 0.857 0.714 CB 1.326 Z: 14 17.866 2.018 0.648 0.668 0.923 0.615 CB 1.382 21 residues pruned to eliminate duplicates Z: 16 18.379 1.819 0.630 0.836 1.000 0.667 CB 1.198 16 residues pruned to eliminate duplicates Z: 6 3.209 1.758 0.114 0.499 1.000 0.800 CB 0.733 6 residues pruned to eliminate duplicates Z: 8 6.970 1.667 0.888 0.564 1.000 0.714 CB 0.787 Z: 18 4.461 1.770 0.398 0.348 0.588 0.353 N 0.877 16 residues pruned to eliminate duplicates Z: 15 14.684 1.871 0.655 0.840 1.000 0.786 CB 0.946 11 residues pruned to eliminate duplicates Z: 10 11.639 2.161 0.319 0.847 0.889 0.889 CB 1.137 10 residues pruned to eliminate duplicates Z: 7 2.551 1.438 0.319 0.288 0.833 0.333 CB 0.836 Z: 7 2.337 1.607 0.110 0.248 0.667 0.333 CB 1.074 Z: 6 5.663 1.697 0.964 0.788 0.800 0.800 CB 0.737 7 residues pruned to eliminate duplicates Z: 15 6.509 1.744 0.271 0.636 0.857 0.500 CB 0.806 14 residues pruned to eliminate duplicates Z: 12 10.586 1.815 0.835 0.409 1.000 0.636 CB 1.054 16 residues pruned to eliminate duplicates Z: 13 6.608 1.431 0.268 0.353 1.000 0.583 CB 1.232 Z: 6 2.702 1.604 0.283 0.410 1.000 0.800 CB 0.645 Z: 8 3.819 1.454 0.361 0.567 0.714 0.286 CB 0.957 Z: 10 4.772 1.388 0.146 0.588 0.889 0.333 N 1.034 Z: 8 2.371 1.536 0.238 0.195 0.857 0.286 CB 0.791 Z: 15 8.385 1.685 0.312 0.631 0.929 0.500 CB 0.965 15 residues pruned to eliminate duplicates 7 1.833 1.829 -0.435 0.711 0.833 0.667 CB 0.718 ? Z: 13 11.071 1.879 0.677 0.316 0.833 0.583 CB 1.491 15 residues pruned to eliminate duplicates Z: 6 2.013 1.289 0.288 0.309 0.800 0.400 CB 0.838 Z: 7 6.973 1.454 0.983 0.707 0.833 0.500 N 0.982 Z: 7 2.495 1.542 0.175 0.500 0.833 0.333 CB 0.674 Z: 6 6.309 1.776 0.267 0.588 1.000 0.800 N 1.152 6 residues pruned to eliminate duplicates 8 1.922 1.392 0.419 0.220 0.714 0.429 CB 0.715 ? Z: 6 5.058 1.469 0.146 0.841 1.000 1.000 CB 1.002 Z: 14 16.500 1.904 0.667 0.802 0.769 0.462 CB 1.441 14 residues pruned to eliminate duplicates Z: 6 3.484 1.363 0.198 0.421 1.000 0.400 O 1.035 Z: 9 4.951 1.569 0.596 0.280 0.750 0.500 O 1.194 9 residues pruned to eliminate duplicates Z: 13 11.129 1.833 0.496 0.710 0.833 0.417 CB 1.162 12 residues pruned to eliminate duplicates Z: 9 4.950 1.517 0.001 0.511 0.875 0.500 CB 1.304 Z: 14 25.915 2.091 0.659 0.883 1.000 0.846 CB 1.498 14 residues pruned to eliminate duplicates Z: 14 6.312 1.893 0.340 0.473 0.692 0.308 CB 1.025 14 residues pruned to eliminate duplicates Z: 7 2.090 1.333 0.120 0.292 0.667 0.333 N 1.082 Z: 11 5.739 1.892 0.132 0.820 0.800 0.700 CB 0.802 11 residues pruned to eliminate duplicates Z: 11 7.932 1.640 0.187 0.712 0.900 0.500 CB 1.180 9 residues pruned to eliminate duplicates Z: 7 4.590 1.442 0.597 0.516 0.833 0.500 CB 0.961 Z: 13 10.189 1.934 0.317 0.400 1.000 0.333 CB 1.283 12 residues pruned to eliminate duplicates Z: 6 2.741 1.278 0.238 0.510 0.800 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 7 6.587 1.733 0.143 0.670 0.833 0.667 CB 1.394 Z: 7 5.042 1.583 0.235 0.563 1.000 0.667 N 0.990 Z: 9 6.212 2.013 0.392 0.767 0.875 0.750 CB 0.707 9 residues pruned to eliminate duplicates Z: 8 7.377 1.922 0.486 0.517 0.714 0.571 CB 1.343 Z: 11 14.040 1.848 0.910 0.561 0.900 0.600 CB 1.318 11 residues pruned to eliminate duplicates Z: 8 2.738 1.458 0.168 0.353 0.714 0.571 CB 0.997 Z: 18 12.575 1.829 0.593 0.490 0.824 0.588 CB 1.284 18 residues pruned to eliminate duplicates Z: 7 6.104 1.976 0.563 0.343 0.667 0.500 CB 1.435 6 residues pruned to eliminate duplicates Z: 6 4.325 1.961 0.395 0.231 0.800 0.400 CB 1.209 6 residues pruned to eliminate duplicates Z: 6 6.291 1.776 0.138 0.546 1.000 0.400 CB 1.331 Z: 6 6.964 1.730 0.415 0.623 1.000 0.800 CB 1.133 6 residues pruned to eliminate duplicates 6 1.628 1.169 0.609 0.591 0.400 0.400 O 0.887 ? Z: 9 9.435 1.691 0.718 0.496 0.875 0.500 N 1.317 10 residues pruned to eliminate duplicates Z: 7 2.110 1.620 0.150 0.196 0.500 0.333 CB 1.328 7 residues pruned to eliminate duplicates Z: 9 4.477 1.701 0.435 0.342 0.750 0.500 CB 1.027 7 residues pruned to eliminate duplicates 6 1.719 1.275 0.401 0.463 0.600 0.400 CB 0.745 ? Z: 8 6.010 1.752 -0.154 0.814 1.000 0.571 CB 1.166 9 residues pruned to eliminate duplicates 7 1.889 1.440 0.717 0.250 0.500 0.333 O 0.832 ? 7 1.265 1.067 0.251 0.396 0.833 0.333 CB 0.519 ? Z: 9 12.736 1.864 0.549 0.890 1.000 1.000 CB 1.122 9 residues pruned to eliminate duplicates 6 1.226 1.550 0.168 0.177 0.400 0.200 N 1.118 ? Z: 6 4.351 1.509 0.213 0.577 0.800 0.600 O 1.234 Z: 13 6.935 1.878 0.019 0.604 0.917 0.417 CB 1.034 12 residues pruned to eliminate duplicates Z: 10 3.387 1.483 0.660 0.249 0.667 0.111 N 0.919 Z: 12 5.271 1.798 0.317 0.398 0.636 0.545 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 3.768 1.365 0.417 0.492 0.800 0.400 O 1.098 Z: 11 6.098 1.859 0.378 0.324 0.700 0.100 CB 1.305 Z: 8 4.179 1.609 0.366 0.289 1.000 0.571 CB 0.911 Z: 11 7.261 1.785 0.145 0.812 0.900 0.700 CB 0.951 11 residues pruned to eliminate duplicates Z: 8 4.656 1.389 0.715 0.279 0.857 0.429 N 1.106 Z: 10 10.480 1.709 0.451 0.597 1.000 0.556 CB 1.284 7 residues pruned to eliminate duplicates Z: 8 2.289 1.652 0.258 0.238 0.714 0.714 CB 0.790 Z: 9 2.548 1.759 0.134 0.644 0.625 0.500 CB 0.632 9 residues pruned to eliminate duplicates Z: 8 4.599 1.657 0.462 0.775 0.714 0.571 CB 0.788 8 residues pruned to eliminate duplicates Z: 6 2.172 1.170 1.025 0.518 0.600 0.600 CB 0.671 Z: 7 2.479 1.799 0.192 0.332 0.500 0.333 N 1.135 7 residues pruned to eliminate duplicates Z: 7 5.906 1.896 0.422 0.553 0.667 0.500 CB 1.274 7 residues pruned to eliminate duplicates Z: 7 6.640 1.792 0.521 0.640 0.667 0.333 N 1.308 7 residues pruned to eliminate duplicates Z: 6 2.947 1.324 0.606 0.446 0.600 0.400 N 1.091 Z: 14 3.562 1.408 0.241 0.285 0.692 0.385 CB 1.040 6 residues pruned to eliminate duplicates 9 1.940 1.431 0.274 0.227 0.625 0.500 CB 0.828 ? Z: 9 2.399 1.209 0.582 0.285 0.750 0.625 CB 0.753 Z: 9 3.877 1.734 0.293 0.252 0.750 0.500 CB 1.083 9 residues pruned to eliminate duplicates 6 1.488 1.278 0.900 0.310 0.600 0.400 CB 0.564 ? Z: 6 2.258 1.332 0.605 0.487 0.600 0.600 CB 0.798 Z: 10 8.348 1.900 0.774 0.800 1.000 0.889 CB 0.635 10 residues pruned to eliminate duplicates 6 1.922 1.026 0.550 0.788 1.000 0.600 CB 0.420 ? Z: 9 3.964 1.699 0.015 0.342 0.875 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 6 4.433 1.455 0.920 0.286 0.800 0.600 CB 1.129 Z: 13 5.642 1.744 0.413 0.417 0.667 0.417 CB 1.081 13 residues pruned to eliminate duplicates Z: 6 8.015 1.542 0.370 0.742 1.000 0.800 O 1.366 Z: 12 3.802 1.399 0.313 0.381 0.727 0.455 CB 0.973 8 1.636 1.367 0.352 0.270 0.429 0.286 CB 1.015 ? Z: 6 4.212 1.364 0.374 0.484 1.000 0.400 O 1.022 Z: 8 11.285 1.688 1.232 0.448 0.857 0.429 CB 1.393 7 residues pruned to eliminate duplicates 7 1.843 1.438 0.011 0.106 0.833 0.167 N 1.025 ? Z: 19 13.934 1.896 0.354 0.647 0.889 0.778 CB 1.254 19 residues pruned to eliminate duplicates Z: 8 3.665 1.170 0.714 0.638 0.857 0.857 CB 0.708 Z: 6 3.035 1.401 0.145 0.345 1.000 0.400 CB 1.002 Z: 6 2.752 1.571 0.363 0.290 0.600 0.600 N 1.213 Z: 6 2.338 1.493 0.189 0.294 0.600 0.400 N 1.237 7 1.395 1.336 0.681 0.248 0.500 0.500 O 0.678 ? Z: 9 8.082 1.684 0.129 0.660 1.000 0.500 CB 1.295 Z: 10 5.998 1.765 0.578 0.476 0.667 0.333 CB 1.103 Z: 15 5.381 1.536 0.319 0.331 0.786 0.286 CB 1.088 19 residues pruned to eliminate duplicates Z: 12 5.585 1.507 0.445 0.448 0.818 0.545 N 0.997 Z: 12 13.089 1.817 0.498 0.607 0.818 0.545 O 1.600 10 residues pruned to eliminate duplicates Z: 6 4.810 1.442 0.189 0.695 1.000 0.800 CB 1.050 6 residues pruned to eliminate duplicates Z: 9 6.752 1.770 0.449 0.520 0.750 0.625 CB 1.217 Z: 6 2.295 1.260 0.179 0.300 0.800 0.400 CB 1.080 6 1.607 1.569 0.224 0.100 0.600 0.200 CB 1.040 ? Z: 10 10.453 1.739 0.096 0.811 1.000 0.778 CB 1.394 10 residues pruned to eliminate duplicates Z: 9 7.068 1.772 0.042 0.641 0.875 0.375 N 1.355 9 residues pruned to eliminate duplicates Z: 8 6.825 1.451 0.614 0.382 1.000 0.429 O 1.248 7 residues pruned to eliminate duplicates Z: 7 5.384 1.504 0.086 0.665 1.000 0.833 CB 1.155 7 residues pruned to eliminate duplicates Z: 11 14.086 2.024 0.265 0.842 1.000 0.300 CB 1.297 11 residues pruned to eliminate duplicates 6 1.589 1.403 0.233 0.388 0.600 0.400 O 0.771 ? Using tripeptides from previous cycle as seeds Z: 8 5.421 1.987 -0.027 0.461 0.857 0.429 CB 1.287 8 residues pruned to eliminate duplicates Z: 8 5.062 1.980 -0.014 0.463 0.857 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 6.463 1.788 0.321 0.504 0.889 0.667 CB 1.022 9 residues pruned to eliminate duplicates Z: 6 2.492 1.308 0.294 0.441 0.800 0.200 N 0.875 Z: 6 2.862 1.163 1.096 0.302 0.800 0.400 N 0.818 Z: 6 3.454 1.491 0.369 0.266 0.800 0.400 N 1.235 Z: 6 3.771 1.505 0.428 0.319 1.000 1.000 CB 0.959 7 residues pruned to eliminate duplicates Z: 7 6.305 1.528 0.699 0.620 0.833 0.333 N 1.063 Z: 6 4.151 1.747 0.120 0.721 0.600 0.400 CB 1.295 6 residues pruned to eliminate duplicates 6 1.962 1.232 0.315 0.566 0.800 0.800 N 0.634 ? 7 1.909 1.404 -0.070 0.145 0.833 0.333 N 1.111 ? Z: 7 3.243 1.495 -0.109 0.413 0.833 0.667 CB 1.307 7 residues pruned to eliminate duplicates Z: 6 3.809 1.531 -0.171 0.493 1.000 0.800 N 1.350 6 residues pruned to eliminate duplicates Z: 9 5.056 1.517 0.237 0.404 0.875 0.375 N 1.205 7 residues pruned to eliminate duplicates Z: 6 3.990 1.508 0.522 0.614 0.800 0.600 CB 0.872 Z: 6 4.780 1.624 0.617 0.460 0.800 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 6 5.273 1.940 0.171 0.581 0.800 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 8 10.533 1.808 0.600 0.547 1.000 0.429 CB 1.316 7 residues pruned to eliminate duplicates Z: 6 6.309 1.676 0.629 0.571 0.800 0.400 N 1.207 7 residues pruned to eliminate duplicates Z: 6 4.535 1.585 0.774 0.570 0.600 0.400 CB 1.123 6 residues pruned to eliminate duplicates Z: 12 6.058 1.435 0.446 0.335 0.909 0.455 CB 1.159 6 residues pruned to eliminate duplicates Z: 6 3.419 1.549 0.413 0.467 0.800 0.600 N 0.903 6 residues pruned to eliminate duplicates Z: 9 9.745 2.114 0.725 0.505 0.625 0.500 CB 1.505 9 residues pruned to eliminate duplicates Z: 14 9.892 1.502 0.458 0.728 0.923 0.692 CB 1.105 13 residues pruned to eliminate duplicates Z: 8 7.384 1.650 0.641 0.709 0.857 0.571 CB 0.994 8 residues pruned to eliminate duplicates Z: 9 2.143 1.448 0.367 0.086 0.625 0.375 N 1.045 9 residues pruned to eliminate duplicates Z: 10 6.205 1.728 0.275 0.460 0.889 0.333 CB 1.100 10 residues pruned to eliminate duplicates Z: 9 5.677 1.609 0.313 0.341 0.875 0.250 CB 1.290 9 residues pruned to eliminate duplicates Z: 8 8.924 1.733 0.632 0.589 1.000 0.714 N 1.095 8 residues pruned to eliminate duplicates Z: 7 7.470 1.732 0.450 0.680 1.000 0.500 CB 1.029 7 residues pruned to eliminate duplicates Z: 7 7.006 1.723 0.363 0.673 1.000 0.667 CB 1.038 7 residues pruned to eliminate duplicates Z: 10 7.276 1.590 0.766 0.537 0.889 0.333 N 0.938 10 residues pruned to eliminate duplicates Z: 6 8.715 1.726 0.531 0.766 1.000 0.800 O 1.164 Z: 6 6.675 1.538 0.508 0.452 1.000 0.600 O 1.352 5 residues pruned to eliminate duplicates Z: 7 3.470 1.595 0.195 0.361 1.000 0.667 CB 0.863 7 residues pruned to eliminate duplicates Z: 10 7.999 1.861 0.628 0.480 0.889 0.556 CB 1.010 10 residues pruned to eliminate duplicates Z: 10 10.320 1.656 0.967 0.650 0.889 0.556 CB 1.033 20 residues pruned to eliminate duplicates Z: 9 10.503 1.745 0.499 0.667 0.875 0.375 CB 1.390 9 residues pruned to eliminate duplicates Z: 11 10.689 1.703 0.776 0.385 0.900 0.500 CB 1.403 11 residues pruned to eliminate duplicates Z: 13 12.966 1.763 0.566 0.753 0.833 0.500 O 1.299 13 residues pruned to eliminate duplicates Z: 10 7.241 1.758 0.221 0.688 0.778 0.444 CB 1.217 Z: 17 12.635 1.609 0.354 0.685 0.938 0.500 CB 1.305 17 residues pruned to eliminate duplicates Z: 14 8.369 1.764 0.315 0.550 0.923 0.308 CB 1.032 24 residues pruned to eliminate duplicates Z: 10 13.214 1.806 0.556 0.649 1.000 0.444 CB 1.364 9 residues pruned to eliminate duplicates Z: 14 13.632 1.728 0.436 0.803 1.000 0.615 CB 1.169 14 residues pruned to eliminate duplicates Z: 14 12.197 1.780 0.567 0.629 0.846 0.538 CB 1.268 14 residues pruned to eliminate duplicates Z: 9 10.577 1.793 0.628 0.624 0.875 0.625 CB 1.303 9 residues pruned to eliminate duplicates Z: 10 10.727 1.742 0.498 0.646 0.889 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 21 6.434 1.839 0.461 0.164 0.650 0.250 CB 1.240 12 residues pruned to eliminate duplicates Z: 7 2.588 1.229 0.857 0.198 0.833 0.167 CB 0.797 Z: 6 3.873 1.919 0.240 0.173 1.000 0.400 CB 1.081 6 residues pruned to eliminate duplicates Z: 8 15.202 2.102 0.532 0.559 1.000 0.857 CB 1.686 25 residues pruned to eliminate duplicates Z: 9 13.074 2.103 0.664 0.428 0.875 0.875 CB 1.626 9 residues pruned to eliminate duplicates Z: 15 12.451 1.935 0.303 0.423 0.929 0.643 CB 1.539 8 residues pruned to eliminate duplicates Z: 18 14.784 1.872 0.473 0.472 0.941 0.471 N 1.422 28 residues pruned to eliminate duplicates Z: 10 10.276 1.927 0.104 0.722 1.000 0.667 O 1.318 17 residues pruned to eliminate duplicates Z: 6 7.036 1.989 -0.021 0.849 1.000 1.000 O 1.198 6 residues pruned to eliminate duplicates Z: 20 15.779 2.012 0.427 0.450 0.895 0.579 CB 1.484 20 residues pruned to eliminate duplicates Z: 7 6.251 1.993 0.466 0.393 0.667 0.500 CB 1.466 7 residues pruned to eliminate duplicates Z: 11 9.557 1.942 0.502 0.641 0.700 0.500 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 7.977 2.009 0.090 0.532 0.889 0.444 CB 1.324 10 residues pruned to eliminate duplicates Z: 11 10.838 1.910 0.609 0.629 0.900 0.600 CB 1.097 8 residues pruned to eliminate duplicates Z: 9 12.459 1.924 0.481 0.763 1.000 0.625 CB 1.224 9 residues pruned to eliminate duplicates Z: 10 9.745 2.018 0.299 0.663 0.889 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 6 5.559 1.751 0.108 0.499 1.000 0.200 CB 1.282 6 residues pruned to eliminate duplicates Z: 12 5.780 1.665 0.222 0.416 1.000 0.364 CB 0.935 Z: 14 9.259 1.758 0.266 0.675 0.923 0.692 CB 1.065 21 residues pruned to eliminate duplicates Z: 6 8.152 1.773 0.435 0.484 1.000 0.400 CB 1.456 6 residues pruned to eliminate duplicates Z: 9 12.096 2.087 0.166 0.543 1.000 0.750 CB 1.685 9 residues pruned to eliminate duplicates Z: 9 10.761 2.220 0.198 0.541 0.875 0.625 CB 1.571 9 residues pruned to eliminate duplicates Z: 9 13.175 2.166 0.380 0.553 1.000 0.875 CB 1.481 9 residues pruned to eliminate duplicates Z: 13 10.098 2.071 0.284 0.455 0.833 0.583 CB 1.378 10 residues pruned to eliminate duplicates Z: 8 6.986 1.777 0.628 0.524 0.857 0.429 CB 1.040 6 residues pruned to eliminate duplicates Z: 8 14.007 1.832 0.746 0.773 1.000 0.571 CB 1.299 10 residues pruned to eliminate duplicates Z: 8 11.151 1.903 0.668 0.897 1.000 0.857 CB 0.950 7 residues pruned to eliminate duplicates Z: 7 12.352 1.897 0.723 0.791 0.833 0.333 CB 1.434 7 residues pruned to eliminate duplicates Z: 7 4.997 1.767 0.400 0.369 0.833 0.500 CB 1.139 4 residues pruned to eliminate duplicates Z: 7 16.260 1.816 0.981 0.813 1.000 0.667 CB 1.406 10 residues pruned to eliminate duplicates Z: 12 14.872 2.135 0.215 0.698 0.909 0.818 CB 1.587 12 residues pruned to eliminate duplicates Z: 10 18.238 2.062 0.589 0.769 1.000 0.778 O 1.462 11 residues pruned to eliminate duplicates Z: 12 12.724 2.028 0.249 0.743 0.909 0.545 O 1.340 12 residues pruned to eliminate duplicates Z: 15 12.148 2.060 0.371 0.527 0.786 0.429 N 1.425 15 residues pruned to eliminate duplicates Z: 12 14.870 2.148 0.152 0.681 0.909 0.545 N 1.688 12 residues pruned to eliminate duplicates Z: 13 17.276 2.111 0.371 0.584 0.917 0.500 N 1.734 12 residues pruned to eliminate duplicates Z: 12 8.237 2.069 -0.079 0.672 0.909 0.545 CB 1.223 12 residues pruned to eliminate duplicates Z: 9 13.027 2.340 0.160 0.606 0.875 0.125 N 1.753 9 residues pruned to eliminate duplicates Z: 11 19.219 2.210 0.321 0.698 1.000 0.600 N 1.738 11 residues pruned to eliminate duplicates Z: 8 8.059 2.423 0.215 0.532 0.714 0.571 N 1.404 8 residues pruned to eliminate duplicates Z: 18 8.420 1.886 0.585 0.339 0.588 0.412 N 1.384 18 residues pruned to eliminate duplicates Z: 15 12.267 2.087 0.415 0.500 0.786 0.571 N 1.412 13 residues pruned to eliminate duplicates Z: 6 6.644 2.288 -0.336 0.657 1.000 1.000 CB 1.690 15 residues pruned to eliminate duplicates Z: 6 5.924 2.005 0.038 0.483 0.800 0.600 N 1.617 6 residues pruned to eliminate duplicates Z: 7 4.849 1.994 0.114 0.481 0.833 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 7 5.098 2.113 0.074 0.411 0.667 0.667 N 1.509 7 residues pruned to eliminate duplicates Z: 6 6.255 1.935 0.204 0.596 1.000 0.400 CB 1.095 10 residues pruned to eliminate duplicates Z: 9 7.165 1.962 -0.009 0.550 1.000 0.375 CB 1.240 7 residues pruned to eliminate duplicates Z: 7 4.049 1.719 0.279 0.242 0.833 0.500 O 1.216 Z: 12 8.035 1.596 0.316 0.807 0.727 0.455 CB 1.214 Z: 11 8.019 1.553 0.429 0.679 0.800 0.400 CB 1.212 9 residues pruned to eliminate duplicates Z: 9 5.677 1.339 0.520 0.661 1.000 0.250 CB 0.849 Z: 6 6.091 1.471 0.677 0.665 0.800 0.200 CB 1.186 6 1.247 1.328 0.630 0.425 0.600 0.000 CB 0.464 ? Z: 8 2.931 1.442 0.298 0.400 0.857 0.429 CB 0.767 8 residues pruned to eliminate duplicates Z: 8 9.240 1.828 0.236 0.787 1.000 0.714 N 1.201 8 residues pruned to eliminate duplicates Z: 9 8.932 1.735 0.174 0.727 1.000 0.625 CB 1.263 Z: 7 4.566 1.701 0.213 0.630 0.833 0.500 CB 0.959 7 residues pruned to eliminate duplicates Z: 9 6.257 1.636 0.245 0.541 1.000 0.625 CB 1.043 18 residues pruned to eliminate duplicates Z: 10 9.461 1.762 0.141 0.776 0.889 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 7 8.934 1.806 1.020 0.465 0.667 0.500 CB 1.555 11 residues pruned to eliminate duplicates Z: 12 11.091 1.577 0.424 0.830 1.000 0.909 CB 1.119 8 residues pruned to eliminate duplicates Z: 11 12.083 1.688 0.478 0.840 1.000 0.900 CB 1.143 12 residues pruned to eliminate duplicates Z: 12 9.332 1.662 0.151 0.639 0.909 0.545 N 1.421 12 residues pruned to eliminate duplicates 6 1.801 1.264 0.142 0.417 0.800 0.200 O 0.760 ? Z: 15 9.352 1.738 0.493 0.375 0.857 0.357 CB 1.284 15 residues pruned to eliminate duplicates Z: 7 6.861 1.884 0.487 0.189 1.000 0.333 CB 1.452 6 residues pruned to eliminate duplicates Z: 11 5.980 1.745 0.517 0.479 0.600 0.500 N 1.216 11 residues pruned to eliminate duplicates Z: 22 10.151 1.698 0.605 0.277 0.810 0.238 CB 1.293 22 residues pruned to eliminate duplicates Z: 12 6.828 1.861 0.712 0.163 0.727 0.364 CB 1.341 12 residues pruned to eliminate duplicates Z: 16 6.982 1.778 0.407 0.405 0.733 0.333 CB 1.085 16 residues pruned to eliminate duplicates Z: 19 9.588 1.865 0.510 0.271 0.778 0.389 CB 1.339 19 residues pruned to eliminate duplicates Z: 14 7.717 1.937 0.370 0.289 0.692 0.077 N 1.476 14 residues pruned to eliminate duplicates Z: 16 7.606 1.868 0.415 0.321 0.667 0.133 N 1.358 16 residues pruned to eliminate duplicates Z: 14 8.599 1.883 0.591 0.349 0.692 0.308 CB 1.354 14 residues pruned to eliminate duplicates Z: 14 5.006 1.888 0.367 0.289 0.462 0.077 N 1.478 14 residues pruned to eliminate duplicates Z: 16 10.665 1.914 0.453 0.272 0.867 0.267 CB 1.480 16 residues pruned to eliminate duplicates Z: 16 11.357 1.898 0.646 0.320 0.800 0.267 CB 1.431 16 residues pruned to eliminate duplicates Z: 19 10.306 1.829 0.503 0.413 0.833 0.222 CB 1.162 20 residues pruned to eliminate duplicates Z: 17 23.942 2.086 0.461 0.729 0.938 0.688 CB 1.704 17 residues pruned to eliminate duplicates Z: 23 18.175 1.953 0.430 0.586 0.909 0.500 CB 1.406 23 residues pruned to eliminate duplicates Z: 12 22.219 2.288 0.525 0.578 1.000 0.636 CB 1.782 12 residues pruned to eliminate duplicates Z: 12 16.685 2.170 0.425 0.628 0.909 0.273 CB 1.586 12 residues pruned to eliminate duplicates Z: 18 26.000 2.159 0.508 0.713 1.000 0.529 CB 1.597 18 residues pruned to eliminate duplicates Z: 12 17.596 2.238 0.484 0.627 0.909 0.636 N 1.559 12 residues pruned to eliminate duplicates Z: 16 24.688 2.241 0.398 0.742 1.000 0.600 CB 1.638 16 residues pruned to eliminate duplicates Z: 15 25.636 2.221 0.464 0.781 1.000 0.643 CB 1.645 15 residues pruned to eliminate duplicates Z: 17 28.970 2.227 0.505 0.755 1.000 0.750 CB 1.722 17 residues pruned to eliminate duplicates Z: 14 25.417 2.063 0.612 0.775 1.000 0.615 N 1.662 14 residues pruned to eliminate duplicates Z: 18 25.804 2.196 0.490 0.696 0.941 0.824 CB 1.700 18 residues pruned to eliminate duplicates Z: 15 15.666 1.960 0.449 0.786 0.857 0.714 CB 1.338 15 residues pruned to eliminate duplicates Z: 16 13.235 1.964 0.452 0.637 0.800 0.467 CB 1.317 16 residues pruned to eliminate duplicates Z: 12 12.353 1.826 0.685 0.756 0.818 0.455 CB 1.178 12 residues pruned to eliminate duplicates Z: 11 16.055 1.945 0.437 0.624 1.000 0.500 N 1.617 11 residues pruned to eliminate duplicates Z: 16 8.018 1.736 0.477 0.394 0.733 0.267 CB 1.232 16 residues pruned to eliminate duplicates Z: 13 8.763 1.863 0.249 0.473 0.750 0.417 CB 1.490 13 residues pruned to eliminate duplicates Z: 25 14.825 1.781 0.371 0.480 0.875 0.333 CB 1.446 13 residues pruned to eliminate duplicates Z: 9 12.660 1.978 0.321 0.635 0.875 0.375 O 1.725 14 residues pruned to eliminate duplicates Z: 11 11.903 1.776 0.491 0.741 0.800 0.400 N 1.432 9 residues pruned to eliminate duplicates Z: 7 11.299 2.051 0.375 0.679 0.833 0.833 N 1.664 7 residues pruned to eliminate duplicates Z: 11 10.613 1.889 0.549 0.747 0.700 0.500 N 1.314 11 residues pruned to eliminate duplicates Z: 13 9.744 1.798 0.483 0.574 0.750 0.333 N 1.310 13 residues pruned to eliminate duplicates Z: 18 10.878 1.757 0.394 0.561 0.824 0.412 CB 1.232 18 residues pruned to eliminate duplicates Z: 14 11.351 1.783 0.486 0.510 0.846 0.385 CB 1.389 14 residues pruned to eliminate duplicates Z: 18 8.630 1.683 0.175 0.548 0.941 0.471 CB 1.073 12 residues pruned to eliminate duplicates Z: 10 9.157 1.950 0.078 0.770 1.000 0.667 CB 1.143 10 residues pruned to eliminate duplicates Z: 10 8.067 1.839 0.234 0.547 0.889 0.333 CB 1.273 10 residues pruned to eliminate duplicates Z: 13 6.605 1.722 0.119 0.322 0.917 0.417 CB 1.312 13 residues pruned to eliminate duplicates Z: 18 9.297 1.714 0.502 0.445 0.765 0.176 CB 1.212 18 residues pruned to eliminate duplicates Z: 10 8.227 2.016 0.359 0.472 0.889 0.444 CB 1.159 10 residues pruned to eliminate duplicates Z: 10 10.351 1.989 0.216 0.651 1.000 0.556 CB 1.239 10 residues pruned to eliminate duplicates Z: 10 5.928 1.955 0.477 0.656 0.778 0.333 CB 0.761 10 residues pruned to eliminate duplicates Z: 10 9.711 2.011 0.200 0.704 0.889 0.667 CB 1.253 10 residues pruned to eliminate duplicates Z: 15 13.248 1.911 0.455 0.514 0.929 0.500 CB 1.352 16 residues pruned to eliminate duplicates Z: 10 12.780 2.048 0.536 0.530 0.889 0.556 CB 1.479 10 residues pruned to eliminate duplicates Z: 15 11.915 1.943 0.379 0.568 0.929 0.571 CB 1.198 15 residues pruned to eliminate duplicates Z: 14 4.823 1.708 0.162 0.245 0.692 0.231 CB 1.307 9 residues pruned to eliminate duplicates Z: 8 3.969 1.580 0.487 0.463 0.714 0.286 CB 0.929 8 residues pruned to eliminate duplicates Z: 18 7.395 1.756 0.348 0.252 0.706 0.235 CB 1.427 18 residues pruned to eliminate duplicates Z: 9 4.420 1.680 0.069 0.578 0.750 0.250 CB 1.076 9 residues pruned to eliminate duplicates Z: 6 4.426 1.604 -0.047 0.732 0.800 0.600 CB 1.314 6 residues pruned to eliminate duplicates Z: 6 5.154 1.640 -0.066 0.604 1.000 0.400 CB 1.362 6 residues pruned to eliminate duplicates Z: 6 6.781 1.595 0.049 0.850 1.000 0.600 CA 1.342 6 residues pruned to eliminate duplicates Z: 9 5.204 1.458 0.384 0.607 0.875 0.500 CB 0.941 8 residues pruned to eliminate duplicates Z: 10 8.340 1.593 0.460 0.796 0.889 0.778 CB 1.037 10 residues pruned to eliminate duplicates Z: 8 8.135 1.662 0.433 0.762 1.000 0.714 CB 1.023 9 residues pruned to eliminate duplicates Z: 8 8.352 1.708 0.334 0.795 0.857 0.857 CB 1.248 8 residues pruned to eliminate duplicates Z: 10 4.971 1.774 -0.033 0.547 0.778 0.222 CB 1.187 6 residues pruned to eliminate duplicates Z: 8 5.372 1.653 0.010 0.748 1.000 0.714 CB 0.974 8 residues pruned to eliminate duplicates Z: 9 5.167 1.850 0.156 0.663 0.625 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 10 5.955 1.800 0.142 0.574 0.778 0.444 N 1.155 11 residues pruned to eliminate duplicates Z: 8 5.969 1.841 0.068 0.589 0.857 0.429 CB 1.229 8 residues pruned to eliminate duplicates 8 1.763 1.330 0.310 0.217 0.714 0.143 O 0.747 ? Z: 7 9.802 1.652 0.439 0.729 1.000 0.500 N 1.369 11 residues pruned to eliminate duplicates Z: 9 9.580 1.574 0.689 0.731 1.000 0.750 O 1.035 9 residues pruned to eliminate duplicates Z: 8 11.588 1.606 0.757 0.795 1.000 0.571 CB 1.199 8 residues pruned to eliminate duplicates Z: 8 10.672 1.607 0.715 0.735 1.000 0.429 CB 1.185 8 residues pruned to eliminate duplicates Z: 9 9.310 1.605 0.680 0.612 0.875 0.625 O 1.254 9 residues pruned to eliminate duplicates Z: 7 7.458 1.668 0.506 0.686 0.833 0.833 N 1.227 7 residues pruned to eliminate duplicates Z: 7 8.509 1.654 0.796 0.683 0.833 0.833 N 1.187 7 residues pruned to eliminate duplicates Z: 6 9.686 1.619 1.160 0.728 0.800 0.800 O 1.261 6 residues pruned to eliminate duplicates Z: 8 6.256 1.647 0.895 0.478 0.714 0.143 CB 1.085 Z: 7 5.568 1.401 0.991 0.690 0.667 0.333 CB 1.027 7 residues pruned to eliminate duplicates Z: 6 3.374 1.477 0.771 0.758 0.800 0.600 CB 0.573 6 residues pruned to eliminate duplicates Z: 6 4.698 1.453 0.730 0.749 1.000 0.600 CB 0.669 6 residues pruned to eliminate duplicates Z: 12 11.923 1.994 0.502 0.503 0.909 0.636 CB 1.316 12 residues pruned to eliminate duplicates Z: 16 8.901 1.808 0.392 0.531 0.867 0.400 CB 1.022 16 residues pruned to eliminate duplicates Z: 9 7.083 2.010 0.221 0.561 0.875 0.625 CB 1.100 9 residues pruned to eliminate duplicates Z: 18 7.571 1.687 0.300 0.416 0.824 0.588 CB 1.110 18 residues pruned to eliminate duplicates Z: 9 7.612 1.808 0.539 0.699 0.750 0.750 CB 1.075 9 residues pruned to eliminate duplicates Z: 15 12.770 1.956 0.384 0.647 0.857 0.500 CB 1.282 15 residues pruned to eliminate duplicates Z: 15 13.763 1.820 0.519 0.848 0.929 0.643 CB 1.063 15 residues pruned to eliminate duplicates Z: 13 11.884 1.892 0.891 0.794 0.750 0.500 CB 0.988 13 residues pruned to eliminate duplicates Z: 16 9.956 1.735 0.593 0.717 0.800 0.600 CB 0.955 16 residues pruned to eliminate duplicates Z: 17 11.291 1.826 0.478 0.637 0.812 0.500 CB 1.132 17 residues pruned to eliminate duplicates Z: 10 7.259 1.809 0.454 0.467 0.889 0.444 CB 1.070 6 residues pruned to eliminate duplicates Z: 16 13.235 1.904 0.441 0.750 0.933 0.733 CB 1.068 26 residues pruned to eliminate duplicates Z: 17 12.546 1.874 0.654 0.673 0.875 0.562 CB 0.986 17 residues pruned to eliminate duplicates Z: 15 19.147 2.022 0.670 0.609 1.000 0.643 CB 1.367 34 residues pruned to eliminate duplicates Z: 6 12.839 1.976 0.882 0.881 0.800 0.800 CB 1.399 6 residues pruned to eliminate duplicates Z: 14 17.941 2.042 0.539 0.599 1.000 0.615 CB 1.440 13 residues pruned to eliminate duplicates Z: 6 11.180 1.984 0.638 0.833 0.800 0.400 CB 1.443 6 residues pruned to eliminate duplicates Z: 14 14.468 2.044 0.483 0.553 0.846 0.538 CB 1.486 14 residues pruned to eliminate duplicates Z: 15 14.992 2.012 0.623 0.583 0.857 0.500 CB 1.322 15 residues pruned to eliminate duplicates Z: 16 14.415 1.919 0.538 0.551 0.933 0.533 CB 1.285 16 residues pruned to eliminate duplicates Z: 11 19.337 2.208 0.608 0.605 1.000 0.800 CB 1.558 11 residues pruned to eliminate duplicates Z: 15 15.938 2.011 0.485 0.601 0.929 0.571 CB 1.394 15 residues pruned to eliminate duplicates Z: 6 7.383 1.711 0.505 0.470 1.000 0.600 N 1.322 6 residues pruned to eliminate duplicates Z: 15 17.264 2.008 0.616 0.615 0.929 0.500 CB 1.374 15 residues pruned to eliminate duplicates Z: 15 10.818 1.945 0.594 0.474 0.714 0.500 CB 1.340 15 residues pruned to eliminate duplicates Z: 16 12.448 1.888 0.564 0.496 0.800 0.467 CB 1.367 16 residues pruned to eliminate duplicates Z: 14 17.616 2.043 0.636 0.649 0.923 0.615 CB 1.379 14 residues pruned to eliminate duplicates Z: 8 7.528 2.046 0.389 0.580 0.857 0.857 CB 1.081 8 residues pruned to eliminate duplicates Z: 7 7.187 2.069 0.490 0.656 0.833 0.833 CB 0.988 7 residues pruned to eliminate duplicates Z: 9 4.422 1.950 0.293 0.385 0.625 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 8 6.345 2.032 0.428 0.471 0.714 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 10 5.918 1.942 0.452 0.334 0.667 0.667 CB 1.259 10 residues pruned to eliminate duplicates Z: 9 9.687 1.964 0.624 0.415 0.875 0.500 CB 1.342 9 residues pruned to eliminate duplicates Z: 8 9.816 1.981 0.629 0.548 0.857 0.714 CB 1.279 Z: 6 6.345 1.928 0.548 0.415 1.000 0.600 O 1.039 6 residues pruned to eliminate duplicates Z: 9 9.747 2.177 0.350 0.637 0.750 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 9 7.801 2.101 0.433 0.527 0.750 0.500 CB 1.190 9 residues pruned to eliminate duplicates Z: 12 7.939 2.138 0.406 0.341 0.727 0.364 CB 1.302 12 residues pruned to eliminate duplicates Z: 13 19.759 2.064 0.364 0.739 1.000 0.750 N 1.635 12 residues pruned to eliminate duplicates Z: 15 22.893 2.044 0.819 0.897 1.000 0.786 CB 1.178 15 residues pruned to eliminate duplicates Z: 14 23.666 2.038 0.611 0.838 0.923 0.923 CB 1.618 14 residues pruned to eliminate duplicates Z: 20 15.166 2.008 0.466 0.581 0.842 0.579 CB 1.299 20 residues pruned to eliminate duplicates Z: 13 21.339 2.197 0.544 0.715 1.000 0.917 CB 1.495 13 residues pruned to eliminate duplicates Z: 19 21.849 2.146 0.569 0.648 0.944 0.722 CB 1.410 19 residues pruned to eliminate duplicates Z: 21 21.359 2.032 0.681 0.667 0.900 0.750 CB 1.332 21 residues pruned to eliminate duplicates Z: 16 19.738 2.122 0.519 0.584 0.867 0.600 CB 1.682 16 residues pruned to eliminate duplicates Z: 23 20.408 1.917 0.761 0.606 0.773 0.455 N 1.508 23 residues pruned to eliminate duplicates Z: 19 24.645 2.100 0.775 0.683 0.833 0.667 CB 1.581 19 residues pruned to eliminate duplicates Z: 18 18.525 2.106 0.667 0.533 0.824 0.647 CB 1.504 18 residues pruned to eliminate duplicates Z: 25 10.677 1.989 0.488 0.286 0.708 0.208 CB 1.323 25 residues pruned to eliminate duplicates Z: 18 13.234 2.034 0.430 0.521 0.824 0.471 CB 1.313 18 residues pruned to eliminate duplicates Z: 19 15.576 2.038 0.474 0.579 0.833 0.556 CB 1.359 19 residues pruned to eliminate duplicates Z: 18 13.295 1.948 0.835 0.345 0.765 0.353 N 1.396 18 residues pruned to eliminate duplicates Z: 6 2.889 2.060 0.079 0.200 0.600 0.400 CB 1.383 440 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 6 D: 7 E: 9 F: 6 G: 9 H: 8 I: 6 J: 7 K: 9 L: 6 M: 8 N: 8 O: 10 P: 14 Q: 7 R: 11 S: 17 T: 33 U: 9 V: 14 W: 10 X: 6 Y: 6 Z: 13 Z: 19 Z: 18 Z: 14 Z: 27 Z: 12 Z: 9 Z: 8 Z: 17 Z: 16 Z: 7 Z: 26 Z: 11 CC for partial structure against native data = 15.61 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.512, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.741 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 927 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.155 1.952 0.375 0.573 0.857 0.286 CB 1.401 B: 11 11.863 2.145 0.616 0.544 0.700 0.600 CB 1.480 C: 8 6.714 1.880 0.406 0.472 0.857 0.571 CB 1.152 6 1.008 1.820 0.259 0.428 0.600 0.600 CB 0.353 ? D: 6 12.029 2.069 0.228 0.669 1.000 0.800 O 1.811 E: 7 7.797 1.931 0.264 0.638 1.000 0.833 CB 1.146 F: 25 13.064 2.013 0.402 0.357 0.792 0.417 CB 1.392 G: 10 6.138 1.918 0.222 0.415 0.889 0.444 CB 1.074 8 residues pruned to eliminate duplicates H: 9 11.417 2.172 0.247 0.641 0.750 0.500 CB 1.742 I: 6 17.252 2.165 0.609 0.782 1.000 0.800 N 1.729 7 residues pruned to eliminate duplicates J: 19 10.514 1.836 0.259 0.427 0.889 0.611 CB 1.301 11 residues pruned to eliminate duplicates K: 9 7.149 1.938 0.544 0.584 0.625 0.250 CB 1.246 9 residues pruned to eliminate duplicates L: 8 8.966 2.050 0.289 0.497 1.000 0.714 CB 1.286 6 residues pruned to eliminate duplicates M: 9 6.614 1.982 0.486 0.509 0.625 0.500 CB 1.258 7 residues pruned to eliminate duplicates N: 13 10.181 2.013 0.311 0.426 0.833 0.417 CB 1.444 6 residues pruned to eliminate duplicates O: 7 6.327 2.005 0.215 0.516 1.000 0.667 CB 1.044 7 residues pruned to eliminate duplicates P: 6 6.369 1.969 -0.080 0.826 1.000 0.600 CB 1.186 Q: 11 5.773 1.650 0.598 0.439 0.600 0.200 CB 1.229 R: 13 12.311 1.738 0.346 0.755 0.917 0.833 N 1.320 S: 12 7.316 1.674 0.489 0.489 1.000 0.455 CB 0.894 T: 10 5.483 1.811 -0.003 0.783 0.889 0.778 CB 0.888 U: 8 7.635 2.063 0.325 0.565 0.714 0.429 CB 1.388 8 residues pruned to eliminate duplicates V: 9 11.533 1.939 0.714 0.622 0.750 0.750 CB 1.458 W: 6 9.709 1.870 0.511 0.756 1.000 0.800 CB 1.224 X: 14 16.101 1.990 0.621 0.488 0.923 0.538 CB 1.518 19 residues pruned to eliminate duplicates Y: 9 5.075 1.810 0.038 0.551 0.750 0.625 CB 1.212 Z: 15 16.793 2.205 0.199 0.718 0.857 0.571 CB 1.627 Z: 7 6.809 1.939 0.665 0.819 1.000 0.833 CB 0.653 Z: 8 14.612 1.762 1.054 0.806 1.000 0.571 CB 1.169 Z: 7 9.916 1.915 0.308 0.785 1.000 0.667 CB 1.258 Z: 13 10.207 1.926 0.261 0.539 0.833 0.500 CB 1.401 13 residues pruned to eliminate duplicates Z: 6 3.757 2.057 0.233 0.296 0.600 0.600 CB 1.388 Z: 6 2.833 1.729 0.521 0.286 0.600 0.600 CB 1.021 Z: 6 3.913 1.556 0.583 0.548 0.800 0.600 CB 0.847 Z: 9 6.834 1.675 0.116 0.780 0.875 0.750 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 6.078 2.065 0.336 0.805 1.000 0.625 CB 0.597 Z: 12 17.729 2.100 0.544 0.626 0.909 0.818 N 1.611 14 residues pruned to eliminate duplicates Z: 13 18.641 2.104 0.512 0.756 0.833 0.750 CB 1.616 19 residues pruned to eliminate duplicates Z: 8 3.535 1.608 0.472 0.315 0.571 0.571 O 1.212 Z: 8 5.682 1.875 0.291 0.679 0.857 0.571 CB 0.878 Z: 14 20.694 1.919 0.674 0.803 0.923 0.692 O 1.486 15 residues pruned to eliminate duplicates Z: 12 10.947 2.030 0.279 0.481 0.818 0.636 CB 1.583 12 residues pruned to eliminate duplicates Z: 8 6.144 1.870 0.299 0.788 0.714 0.571 CB 1.039 6 residues pruned to eliminate duplicates Z: 10 6.085 2.018 0.201 0.443 0.778 0.444 CB 1.141 6 residues pruned to eliminate duplicates Z: 12 13.785 1.952 0.627 0.714 0.909 0.727 CB 1.186 12 residues pruned to eliminate duplicates Z: 6 6.990 1.899 0.122 0.681 0.800 0.800 O 1.553 Z: 9 12.214 2.130 0.198 0.825 0.875 0.750 CB 1.459 8 residues pruned to eliminate duplicates Z: 10 8.912 1.829 0.211 0.463 1.000 0.222 CB 1.393 10 residues pruned to eliminate duplicates Z: 7 2.004 1.683 0.668 0.237 0.500 0.167 CB 0.790 Z: 7 5.286 1.625 0.338 0.491 0.833 0.667 CB 1.202 Z: 8 7.626 1.895 0.700 0.487 0.714 0.429 CB 1.270 8 residues pruned to eliminate duplicates Z: 6 3.641 1.874 0.412 0.542 0.800 0.800 CB 0.738 Z: 6 9.016 1.908 0.939 0.849 1.000 0.800 CB 0.808 7 residues pruned to eliminate duplicates Z: 12 4.716 1.717 0.120 0.583 0.727 0.455 CB 0.939 7 residues pruned to eliminate duplicates Z: 13 5.749 1.836 0.243 0.353 0.833 0.333 CB 1.023 13 residues pruned to eliminate duplicates Z: 14 16.753 2.060 0.547 0.503 0.923 0.538 CB 1.575 14 residues pruned to eliminate duplicates Z: 6 3.402 1.530 1.164 0.294 0.600 0.400 CB 0.964 Z: 7 7.810 1.891 -0.100 0.704 1.000 0.667 CB 1.557 Z: 21 8.732 1.702 0.511 0.319 0.750 0.400 CB 1.235 Z: 14 19.263 2.028 0.617 0.848 0.923 0.846 CB 1.309 15 residues pruned to eliminate duplicates Z: 8 4.542 1.753 0.886 0.593 0.714 0.571 CB 0.665 Z: 8 3.873 1.823 -0.092 0.675 0.857 0.429 CB 0.878 6 residues pruned to eliminate duplicates Z: 7 4.039 1.806 0.364 0.400 0.833 0.500 CB 0.893 Z: 6 3.261 1.645 0.086 0.327 0.800 0.400 O 1.233 Z: 6 6.691 1.355 0.625 0.747 1.000 0.600 CB 1.089 Z: 6 8.872 1.917 0.113 0.756 1.000 0.800 CB 1.480 8 residues pruned to eliminate duplicates Z: 14 11.421 1.598 0.548 0.725 0.923 0.615 CB 1.132 Z: 6 5.975 1.192 1.303 0.704 1.000 0.800 N 0.809 Z: 6 7.616 1.691 0.404 0.584 1.000 0.600 O 1.324 Z: 7 14.662 1.904 0.646 0.740 1.000 0.667 O 1.541 6 1.085 1.667 0.486 0.366 0.400 0.400 CB 0.566 ? Z: 7 7.759 1.904 0.383 0.756 0.667 0.333 N 1.437 7 residues pruned to eliminate duplicates Z: 7 4.760 1.346 0.646 0.782 0.833 0.500 N 0.821 Z: 7 5.256 1.675 0.727 0.465 0.667 0.500 N 1.153 Z: 8 11.348 1.916 0.174 0.738 1.000 0.857 CB 1.541 8 residues pruned to eliminate duplicates Z: 12 10.689 1.768 0.455 0.716 0.727 0.545 N 1.417 Z: 8 4.220 1.796 0.388 0.529 0.857 0.286 CB 0.725 Z: 6 5.681 1.891 0.250 0.550 1.000 0.400 CB 1.024 Z: 6 5.511 1.699 0.313 0.491 0.800 0.600 CB 1.393 Z: 13 12.132 2.036 0.191 0.840 1.000 0.833 CB 1.078 15 residues pruned to eliminate duplicates Z: 8 3.459 1.611 0.153 0.410 0.857 0.286 CB 0.903 Z: 7 9.254 2.113 0.259 0.567 0.833 0.333 CB 1.596 7 residues pruned to eliminate duplicates Z: 9 2.768 1.386 0.452 0.459 0.875 0.625 CB 0.580 8 residues pruned to eliminate duplicates Z: 6 4.187 1.680 0.151 0.449 0.800 0.600 N 1.276 Z: 8 6.790 1.816 0.500 0.376 0.714 0.571 CB 1.505 7 residues pruned to eliminate duplicates Z: 6 5.520 1.352 0.563 0.824 1.000 1.000 CB 0.882 6 residues pruned to eliminate duplicates Z: 7 7.690 1.952 0.165 0.695 0.833 0.667 CB 1.386 7 residues pruned to eliminate duplicates Z: 13 22.567 1.978 0.607 0.817 1.000 0.833 O 1.556 14 residues pruned to eliminate duplicates Z: 15 19.072 1.860 0.681 0.824 1.000 0.714 CB 1.232 15 residues pruned to eliminate duplicates Z: 7 4.501 1.519 0.062 0.656 0.833 0.667 O 1.182 7 residues pruned to eliminate duplicates Z: 6 5.181 1.558 0.106 0.788 1.000 1.000 O 1.044 Z: 18 16.924 2.095 0.355 0.556 0.882 0.706 CB 1.551 14 residues pruned to eliminate duplicates Z: 7 3.105 1.532 0.443 0.272 0.667 0.500 CB 1.114 Z: 13 3.972 1.556 0.584 0.450 0.667 0.583 CB 0.735 Z: 9 8.877 1.745 0.415 0.682 0.875 0.500 CB 1.229 8 residues pruned to eliminate duplicates Z: 8 4.558 1.851 0.083 0.533 1.000 0.571 CB 0.832 8 residues pruned to eliminate duplicates Z: 12 9.790 1.703 0.398 0.752 0.818 0.818 CB 1.211 Z: 16 18.214 1.936 0.482 0.861 1.000 0.800 CB 1.204 16 residues pruned to eliminate duplicates Z: 12 16.262 1.915 0.471 0.805 1.000 0.818 CB 1.333 10 residues pruned to eliminate duplicates Z: 9 6.390 1.715 0.274 0.845 0.875 0.750 CB 0.878 9 residues pruned to eliminate duplicates Z: 7 11.586 1.634 0.928 0.841 0.833 0.833 O 1.344 Z: 6 4.730 2.121 -0.104 0.708 0.800 0.800 CB 1.153 Z: 16 16.307 2.108 0.544 0.510 0.867 0.467 CB 1.479 16 residues pruned to eliminate duplicates Z: 11 9.854 1.808 0.113 0.693 1.000 0.700 CB 1.298 10 residues pruned to eliminate duplicates Z: 10 5.181 1.601 0.216 0.474 0.778 0.667 CB 1.170 Z: 6 6.333 1.485 0.880 0.825 1.000 0.600 CB 0.765 7 residues pruned to eliminate duplicates Z: 9 5.583 1.926 0.216 0.868 1.000 0.750 CB 0.616 9 residues pruned to eliminate duplicates Z: 9 7.815 1.590 0.551 0.396 1.000 0.375 CB 1.251 Z: 14 19.648 1.860 0.690 0.757 0.923 0.615 O 1.494 17 residues pruned to eliminate duplicates Z: 7 2.124 1.438 0.035 0.713 0.833 0.667 CB 0.577 Z: 9 6.542 1.652 0.582 0.505 0.750 0.375 CB 1.175 6 1.660 1.597 0.281 0.320 0.600 0.600 CB 0.737 ? Z: 18 7.105 1.669 0.259 0.422 0.824 0.529 CB 1.080 8 residues pruned to eliminate duplicates Z: 7 4.645 1.959 0.204 0.718 1.000 0.500 CB 0.660 Z: 11 6.517 1.824 0.491 0.775 0.900 0.800 CB 0.660 Z: 12 3.981 1.540 0.455 0.226 0.727 0.273 CB 1.014 Z: 14 5.291 1.471 0.607 0.413 0.615 0.231 CB 1.104 Z: 9 4.947 1.631 0.219 0.443 0.875 0.625 CB 1.066 Z: 9 8.264 1.831 0.504 0.704 0.875 0.875 CB 1.007 9 residues pruned to eliminate duplicates Z: 6 11.016 1.952 0.476 0.801 0.800 0.800 CB 1.643 8 residues pruned to eliminate duplicates Z: 9 5.476 1.623 0.030 0.511 1.000 0.750 CB 1.146 Z: 8 9.083 1.616 0.341 0.745 1.000 0.714 CB 1.272 7 residues pruned to eliminate duplicates Z: 10 3.326 1.461 0.226 0.232 0.778 0.444 CB 1.087 Z: 6 3.393 1.793 0.508 0.360 0.800 0.600 CB 0.815 Z: 8 4.243 1.744 0.311 0.515 0.714 0.429 CB 0.968 Z: 6 4.538 1.554 0.601 0.510 0.800 0.600 CB 1.010 Z: 9 4.914 1.593 0.437 0.449 0.875 0.750 CB 0.915 Z: 6 7.648 1.856 0.451 0.611 0.800 0.400 N 1.429 Z: 8 5.004 1.515 0.535 0.310 0.857 0.286 CB 1.172 Z: 8 9.136 1.749 0.607 0.588 1.000 0.571 CB 1.130 6 residues pruned to eliminate duplicates Z: 12 4.842 1.510 0.593 0.341 0.545 0.364 C 1.323 Z: 10 9.214 1.983 0.662 0.736 0.778 0.667 CB 0.970 10 residues pruned to eliminate duplicates Z: 12 11.824 1.998 0.122 0.773 0.818 0.545 O 1.526 10 residues pruned to eliminate duplicates Z: 15 11.852 1.904 0.282 0.609 0.786 0.643 CB 1.488 11 residues pruned to eliminate duplicates Z: 6 2.332 1.318 0.699 0.346 0.800 0.600 CB 0.688 Z: 16 8.328 1.936 0.298 0.272 0.867 0.467 CB 1.278 19 residues pruned to eliminate duplicates Z: 12 6.251 1.948 0.428 0.275 0.727 0.455 CB 1.201 Z: 6 5.512 1.651 0.333 0.562 0.800 0.400 O 1.318 Z: 6 4.576 1.210 0.969 0.785 1.000 0.800 CB 0.669 Z: 8 3.659 1.704 0.077 0.355 0.857 0.429 N 1.028 Z: 6 3.701 1.508 0.378 0.529 1.000 0.800 CB 0.774 Z: 6 5.365 1.746 0.272 0.405 1.000 0.400 N 1.194 Z: 12 5.665 1.766 0.396 0.484 0.545 0.364 CB 1.291 8 1.759 1.362 0.059 0.193 0.571 0.429 N 1.163 ? Z: 13 9.459 1.771 0.717 0.470 0.750 0.417 CB 1.234 8 residues pruned to eliminate duplicates Z: 6 5.779 1.493 1.200 0.708 0.800 0.600 CA 0.814 Z: 7 6.067 1.737 0.122 0.583 0.833 0.667 CB 1.407 7 residues pruned to eliminate duplicates Z: 13 15.183 1.796 0.689 0.626 0.917 0.417 CB 1.400 13 residues pruned to eliminate duplicates Z: 6 3.416 1.725 0.049 0.526 0.800 0.600 O 1.029 Z: 7 6.248 1.317 0.822 0.756 1.000 0.833 N 0.846 Z: 6 2.526 1.238 0.911 0.280 0.600 0.400 CA 1.021 Z: 10 6.280 1.812 0.193 0.498 0.778 0.444 CB 1.248 7 residues pruned to eliminate duplicates Z: 10 17.498 1.900 0.667 0.794 0.889 0.556 CB 1.601 13 residues pruned to eliminate duplicates Z: 6 2.935 1.203 0.554 0.670 0.800 0.800 CB 0.750 Z: 12 7.144 1.686 0.345 0.290 0.818 0.273 CB 1.471 8 residues pruned to eliminate duplicates Z: 9 6.501 1.621 0.220 0.694 0.875 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 13 10.895 1.910 0.375 0.546 0.833 0.500 N 1.374 13 residues pruned to eliminate duplicates Z: 14 17.401 2.056 0.314 0.839 1.000 0.846 CB 1.334 17 residues pruned to eliminate duplicates Z: 9 3.591 1.572 0.144 0.476 0.875 0.250 CB 0.826 6 0.763 1.117 -0.250 0.343 0.600 0.400 C 0.806 ? Z: 9 2.776 1.758 0.226 0.410 0.625 0.375 CB 0.801 9 residues pruned to eliminate duplicates Z: 6 8.304 2.007 0.624 0.618 0.800 0.600 CB 1.274 6 residues pruned to eliminate duplicates Z: 8 10.420 1.577 0.626 0.794 1.000 0.714 O 1.187 8 residues pruned to eliminate duplicates Z: 6 3.178 1.484 0.298 0.478 1.000 0.600 CB 0.754 Z: 10 9.197 1.730 0.347 0.825 1.000 0.667 CB 0.993 Z: 6 4.242 1.794 -0.012 0.609 1.000 0.600 CB 0.965 5 residues pruned to eliminate duplicates Z: 6 3.844 1.390 0.351 0.438 1.000 0.200 CB 0.976 Z: 7 6.442 1.761 0.270 0.567 0.833 0.667 CB 1.322 Z: 12 2.936 1.381 0.075 0.214 0.818 0.364 CB 1.020 7 residues pruned to eliminate duplicates Z: 7 6.963 1.296 0.678 0.759 1.000 0.500 C 1.038 6 residues pruned to eliminate duplicates Z: 9 7.784 1.769 0.445 0.504 0.875 0.375 CB 1.225 Z: 6 2.806 1.335 0.655 0.259 0.800 0.600 CB 0.936 6 1.548 1.203 0.167 0.298 0.800 0.400 O 0.772 ? Z: 14 21.896 2.061 0.516 0.751 1.000 0.692 CB 1.554 14 residues pruned to eliminate duplicates Z: 9 4.296 1.542 0.210 0.359 0.875 0.375 N 1.084 8 residues pruned to eliminate duplicates Z: 9 2.305 1.222 0.289 0.318 0.875 0.375 CB 0.722 Z: 6 4.675 1.474 0.444 0.593 0.800 0.600 CB 1.123 Z: 6 4.428 1.444 0.649 0.752 0.600 0.400 N 1.107 Z: 9 8.019 1.635 0.449 0.467 0.875 0.750 CB 1.414 7 residues pruned to eliminate duplicates Z: 6 2.901 1.358 0.620 0.341 0.800 0.400 CB 0.876 Z: 7 7.210 1.619 0.426 0.686 0.833 0.500 N 1.289 8 residues pruned to eliminate duplicates Z: 6 2.045 1.443 0.205 0.490 0.800 0.800 CB 0.664 Z: 6 2.338 1.584 0.422 0.381 0.600 0.400 CB 0.878 Z: 11 3.696 1.502 0.336 0.352 0.800 0.500 CB 0.855 7 residues pruned to eliminate duplicates Z: 10 13.447 1.953 0.370 0.888 1.000 0.778 CB 1.207 9 residues pruned to eliminate duplicates Z: 8 6.151 1.455 0.615 0.616 0.714 0.286 O 1.241 Z: 11 19.868 2.147 0.564 0.843 1.000 0.600 CB 1.393 12 residues pruned to eliminate duplicates 8 1.544 1.256 0.303 0.344 0.857 0.429 CB 0.493 ? Z: 8 2.333 1.572 -0.047 0.371 0.857 0.429 CB 0.789 8 residues pruned to eliminate duplicates Z: 7 3.445 1.578 0.091 0.323 0.833 0.667 N 1.191 6 residues pruned to eliminate duplicates Z: 8 4.737 1.675 0.336 0.540 0.857 0.571 CB 0.898 Z: 6 3.418 1.330 0.561 0.814 0.800 0.600 CB 0.700 6 residues pruned to eliminate duplicates Z: 11 7.223 1.702 0.369 0.416 0.900 0.600 CB 1.189 10 residues pruned to eliminate duplicates Z: 10 5.509 1.622 0.731 0.248 0.778 0.333 N 1.125 10 residues pruned to eliminate duplicates Z: 7 3.603 1.488 0.995 0.349 0.500 0.333 CB 1.167 Z: 13 5.308 1.695 0.130 0.472 0.750 0.500 CB 1.097 13 residues pruned to eliminate duplicates Z: 16 6.274 1.827 0.295 0.333 0.733 0.267 CB 1.120 16 residues pruned to eliminate duplicates Z: 13 3.820 1.549 0.422 0.280 0.667 0.500 CB 0.963 13 residues pruned to eliminate duplicates Z: 16 15.956 1.785 0.367 0.758 0.933 0.533 O 1.439 16 residues pruned to eliminate duplicates 6 1.851 1.286 0.455 0.566 0.800 0.800 CB 0.519 ? Z: 7 5.350 2.081 0.566 0.672 0.833 0.667 CB 0.686 5 residues pruned to eliminate duplicates Z: 17 9.138 1.900 0.264 0.319 0.812 0.312 CB 1.429 17 residues pruned to eliminate duplicates Z: 7 3.591 1.841 0.009 0.518 0.667 0.500 CB 1.163 Z: 7 7.445 2.047 0.314 0.636 1.000 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 7 7.711 1.839 0.250 0.678 1.000 0.500 CB 1.162 7 residues pruned to eliminate duplicates Z: 10 6.262 1.559 0.550 0.864 0.889 0.778 CB 0.713 10 residues pruned to eliminate duplicates Z: 6 2.648 1.733 0.285 0.419 0.800 0.400 CB 0.723 6 residues pruned to eliminate duplicates 6 1.824 1.414 0.562 0.298 0.600 0.400 N 0.771 ? Z: 6 4.104 1.689 -0.108 0.392 1.000 0.400 O 1.366 Z: 10 2.366 1.604 0.274 0.258 0.556 0.556 CB 0.917 Z: 10 5.960 1.619 0.646 0.419 0.778 0.333 N 1.043 Z: 6 2.985 1.359 0.264 0.436 1.000 0.800 N 0.830 6 1.340 1.437 -0.158 0.100 0.800 0.200 O 1.032 ? Z: 6 5.522 1.715 0.345 0.555 0.800 0.200 N 1.269 Z: 7 4.543 1.231 0.396 0.788 1.000 0.500 CB 0.838 Z: 15 5.066 1.375 0.499 0.329 0.786 0.500 CB 1.009 Z: 8 7.744 1.921 0.114 0.670 0.857 0.714 CB 1.364 10 residues pruned to eliminate duplicates Z: 6 6.178 1.616 0.917 0.300 0.800 0.400 O 1.394 Z: 8 3.481 1.671 0.224 0.314 0.714 0.429 CB 1.107 8 residues pruned to eliminate duplicates Z: 9 6.830 1.631 0.982 0.610 0.750 0.625 CB 0.897 9 residues pruned to eliminate duplicates Z: 6 4.822 1.776 0.423 0.539 0.800 0.600 CB 1.026 Z: 10 9.014 1.684 0.239 0.732 0.889 0.667 O 1.315 10 residues pruned to eliminate duplicates Z: 9 3.205 1.633 -0.050 0.242 0.750 0.500 CB 1.314 Z: 14 14.119 1.969 0.577 0.763 0.923 0.692 CB 1.082 13 residues pruned to eliminate duplicates Z: 10 4.578 1.379 0.558 0.452 0.667 0.333 O 1.119 10 residues pruned to eliminate duplicates Z: 15 5.608 1.724 0.239 0.333 0.786 0.357 CB 1.072 23 residues pruned to eliminate duplicates Z: 6 3.842 1.516 0.594 0.392 0.800 0.400 CB 0.996 Z: 17 11.494 1.954 0.445 0.457 0.750 0.562 CB 1.419 24 residues pruned to eliminate duplicates Z: 10 10.883 1.602 0.551 0.766 0.889 0.556 N 1.298 10 residues pruned to eliminate duplicates Z: 7 14.708 2.385 0.164 0.709 1.000 1.000 CB 1.788 9 residues pruned to eliminate duplicates Z: 6 5.221 1.615 0.652 0.342 0.800 0.400 CB 1.299 Z: 10 8.280 1.751 0.182 0.537 0.889 0.556 N 1.446 10 residues pruned to eliminate duplicates Z: 6 3.893 1.415 -0.066 0.752 1.000 1.000 O 1.052 Z: 14 4.683 1.523 0.167 0.406 0.769 0.462 N 1.048 17 residues pruned to eliminate duplicates Z: 6 2.068 1.752 0.006 0.107 0.600 0.400 CB 1.440 Z: 6 2.215 1.290 0.464 0.341 0.600 0.200 CB 1.040 Z: 14 10.170 1.883 0.670 0.363 0.769 0.385 CB 1.352 12 residues pruned to eliminate duplicates Z: 6 2.272 1.297 0.805 0.291 0.800 0.800 CB 0.686 Z: 11 5.246 1.516 0.087 0.347 1.000 0.700 CB 1.189 Z: 8 2.920 1.179 0.289 0.477 0.857 0.571 CB 0.867 Z: 12 6.062 1.570 0.384 0.374 0.818 0.545 O 1.177 Z: 6 2.561 1.623 0.853 0.736 0.600 0.400 CB 0.513 6 1.344 1.740 -0.201 0.173 0.600 0.200 CB 1.071 ? Z: 6 7.183 1.711 0.400 0.677 1.000 0.600 CB 1.139 Z: 8 5.359 1.670 0.397 0.495 0.714 0.429 O 1.221 6 1.358 1.221 0.197 0.409 0.600 0.600 N 0.761 ? Z: 9 5.149 1.735 0.060 0.366 0.875 0.375 CB 1.306 9 residues pruned to eliminate duplicates Z: 6 3.054 1.701 0.187 0.271 0.800 0.400 N 1.097 Z: 7 2.014 1.409 0.100 0.291 1.000 0.667 CB 0.670 8 1.783 1.615 0.275 0.299 0.857 0.429 CB 0.478 ? 6 1.005 1.632 0.904 0.442 0.600 0.600 CB 0.256 ? 6 1.511 1.380 0.066 0.276 0.600 0.400 CB 0.987 ? Z: 6 2.848 1.209 0.837 0.654 0.800 0.600 CB 0.621 Z: 12 7.023 1.704 0.284 0.565 0.727 0.727 CB 1.250 12 residues pruned to eliminate duplicates Z: 7 2.386 1.245 0.279 0.481 0.833 0.833 CB 0.748 Z: 13 9.536 1.982 0.557 0.356 0.750 0.333 N 1.389 13 residues pruned to eliminate duplicates Z: 8 5.769 1.592 0.243 0.648 0.857 0.571 O 1.119 8 residues pruned to eliminate duplicates Z: 6 5.422 1.658 0.729 0.278 0.800 0.600 CA 1.359 6 residues pruned to eliminate duplicates Z: 9 3.719 1.662 0.239 0.185 0.750 0.500 CB 1.243 Z: 6 6.735 1.590 0.028 0.823 1.000 0.800 O 1.393 Z: 6 3.627 1.378 0.038 0.699 1.000 0.800 CB 0.946 Z: 6 4.011 1.547 0.991 0.638 0.600 0.400 N 0.853 6 residues pruned to eliminate duplicates Z: 7 3.891 1.685 0.187 0.276 0.833 0.333 CB 1.228 Z: 7 3.843 1.857 0.104 0.597 0.667 0.167 CB 1.046 7 residues pruned to eliminate duplicates Z: 6 3.171 1.736 0.315 0.182 0.600 0.400 O 1.519 Z: 6 3.290 1.497 1.053 0.477 0.600 0.600 CB 0.816 Z: 6 4.558 1.631 0.702 0.373 0.800 0.400 CB 1.052 Z: 11 5.896 1.764 0.258 0.356 0.700 0.400 N 1.403 12 residues pruned to eliminate duplicates Z: 12 18.560 2.100 0.555 0.643 0.909 0.727 N 1.650 13 residues pruned to eliminate duplicates Z: 6 2.419 1.306 0.279 0.474 0.600 0.600 CA 1.108 Z: 10 2.343 1.177 0.280 0.351 0.778 0.333 CB 0.782 6 1.089 1.204 0.235 0.341 0.800 0.600 CB 0.487 ? Z: 7 4.396 1.548 0.222 0.467 0.833 0.333 N 1.177 Z: 12 4.292 1.479 0.424 0.295 0.727 0.364 N 1.063 Z: 7 3.526 1.183 0.641 0.574 0.833 0.667 N 0.828 Z: 6 2.888 1.257 0.605 0.458 0.800 0.400 CB 0.836 Z: 6 3.189 1.912 0.457 0.152 0.800 0.200 CB 0.982 6 residues pruned to eliminate duplicates 6 1.736 1.288 0.572 0.253 0.800 0.400 CB 0.636 ? Using tripeptides from previous cycle as seeds Z: 6 4.120 1.894 0.101 0.651 0.800 0.600 CB 0.960 7 residues pruned to eliminate duplicates Z: 6 2.415 1.499 0.718 0.156 0.600 0.200 N 1.066 6 residues pruned to eliminate duplicates Z: 8 2.691 1.869 0.207 0.197 0.571 0.143 CB 1.133 8 residues pruned to eliminate duplicates Z: 13 4.517 1.621 0.180 0.242 0.917 0.500 CB 1.002 Z: 7 7.576 1.698 0.423 0.618 0.833 0.167 O 1.373 7 residues pruned to eliminate duplicates Z: 10 4.401 1.531 0.300 0.295 0.778 0.111 O 1.191 10 residues pruned to eliminate duplicates Z: 8 6.358 1.681 0.179 0.475 1.000 0.714 O 1.244 6 residues pruned to eliminate duplicates Z: 7 4.698 1.633 0.429 0.526 0.667 0.500 N 1.201 7 residues pruned to eliminate duplicates Z: 9 8.931 1.606 0.492 0.486 1.000 0.500 N 1.337 8 residues pruned to eliminate duplicates Z: 6 2.731 1.345 0.456 0.573 0.800 0.800 CB 0.727 Z: 7 4.357 1.369 0.435 0.392 1.000 0.500 N 1.014 Z: 7 4.455 1.388 0.672 0.524 0.833 0.333 N 0.918 Z: 6 4.829 1.528 1.221 0.606 0.600 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 6 7.913 1.518 0.771 0.675 1.000 0.800 O 1.121 6 residues pruned to eliminate duplicates Z: 6 3.686 1.480 0.912 0.544 0.800 0.400 CB 0.697 5 residues pruned to eliminate duplicates Z: 8 5.367 1.394 0.711 0.607 0.857 0.429 CB 0.896 6 residues pruned to eliminate duplicates Z: 8 5.469 1.664 0.338 0.446 0.857 0.286 N 1.145 8 residues pruned to eliminate duplicates Z: 9 6.651 1.846 0.416 0.425 0.750 0.375 N 1.298 9 residues pruned to eliminate duplicates Z: 9 6.711 1.828 0.358 0.499 0.750 0.500 N 1.276 Z: 7 4.865 1.692 0.761 0.694 0.667 0.667 CB 0.837 15 residues pruned to eliminate duplicates Z: 7 5.492 1.692 0.948 0.612 0.667 0.667 CB 0.918 7 residues pruned to eliminate duplicates Z: 8 8.542 1.816 0.651 0.641 0.857 0.714 CB 1.102 8 residues pruned to eliminate duplicates Z: 9 8.909 1.618 0.537 0.677 0.875 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 8 6.787 1.549 0.751 0.793 0.857 0.714 CB 0.854 6 residues pruned to eliminate duplicates Z: 10 6.833 1.472 0.658 0.747 0.778 0.444 CB 0.962 8 residues pruned to eliminate duplicates Z: 6 5.779 1.465 0.647 0.390 1.000 0.600 CA 1.203 6 residues pruned to eliminate duplicates Z: 7 3.443 1.304 0.383 0.524 0.833 0.500 O 0.913 7 residues pruned to eliminate duplicates Z: 7 2.843 1.450 0.642 0.323 0.833 0.500 CB 0.711 7 residues pruned to eliminate duplicates Z: 16 6.370 1.614 0.397 0.362 0.800 0.400 CB 1.057 12 residues pruned to eliminate duplicates Z: 13 12.107 1.566 0.576 0.644 0.917 0.750 N 1.350 9 residues pruned to eliminate duplicates Z: 11 12.450 1.665 0.465 0.793 1.000 0.900 CB 1.248 11 residues pruned to eliminate duplicates Z: 8 7.313 1.683 0.723 0.472 0.714 0.571 CB 1.372 11 residues pruned to eliminate duplicates Z: 13 14.986 1.734 0.683 0.807 0.833 0.833 N 1.361 13 residues pruned to eliminate duplicates Z: 15 12.289 1.705 0.341 0.707 0.929 0.643 CB 1.281 15 residues pruned to eliminate duplicates Z: 13 13.318 1.745 0.453 0.733 0.917 0.583 O 1.343 13 residues pruned to eliminate duplicates Z: 16 12.989 1.709 0.673 0.607 0.800 0.600 CB 1.325 16 residues pruned to eliminate duplicates Z: 10 15.162 1.897 0.399 0.811 1.000 0.778 CB 1.453 9 residues pruned to eliminate duplicates Z: 12 10.356 1.662 0.368 0.668 0.909 0.636 O 1.293 12 residues pruned to eliminate duplicates Z: 9 12.739 1.851 0.877 0.634 0.750 0.500 CB 1.523 9 residues pruned to eliminate duplicates Z: 14 11.629 1.691 0.675 0.533 0.846 0.308 CB 1.303 14 residues pruned to eliminate duplicates Z: 11 13.274 1.751 0.867 0.653 0.800 0.500 N 1.391 11 residues pruned to eliminate duplicates Z: 14 11.666 1.530 0.787 0.611 0.846 0.308 CB 1.259 14 residues pruned to eliminate duplicates Z: 7 3.871 1.502 0.226 0.306 1.000 0.333 CB 1.066 7 residues pruned to eliminate duplicates Z: 17 8.351 1.856 0.383 0.278 0.938 0.438 CB 1.116 17 residues pruned to eliminate duplicates Z: 14 4.785 1.757 0.191 0.246 0.615 0.462 CB 1.382 14 residues pruned to eliminate duplicates Z: 14 11.395 1.832 0.372 0.479 0.923 0.385 CB 1.392 27 residues pruned to eliminate duplicates Z: 7 6.235 1.928 0.098 0.696 1.000 1.000 CB 1.005 Z: 14 11.036 1.874 0.282 0.448 0.923 0.692 CB 1.456 20 residues pruned to eliminate duplicates Z: 8 7.500 1.979 0.324 0.713 0.714 0.571 N 1.249 13 residues pruned to eliminate duplicates Z: 15 7.128 1.940 0.465 0.398 0.643 0.500 CB 1.161 15 residues pruned to eliminate duplicates Z: 8 7.758 1.929 0.248 0.724 0.714 0.429 CB 1.392 6 residues pruned to eliminate duplicates Z: 10 12.220 2.026 0.503 0.557 1.000 0.556 CB 1.266 15 residues pruned to eliminate duplicates Z: 10 12.033 1.951 0.361 0.852 1.000 0.889 CB 1.117 10 residues pruned to eliminate duplicates Z: 10 6.413 1.988 0.170 0.603 0.889 0.778 CB 0.938 10 residues pruned to eliminate duplicates Z: 17 7.919 1.959 0.360 0.438 0.750 0.500 CB 1.056 17 residues pruned to eliminate duplicates Z: 8 6.090 1.943 0.571 0.440 0.714 0.429 CB 1.123 8 residues pruned to eliminate duplicates Z: 7 4.946 1.840 0.175 0.399 0.833 0.333 CB 1.246 7 residues pruned to eliminate duplicates Z: 10 8.012 1.909 0.437 0.510 0.778 0.444 N 1.240 10 residues pruned to eliminate duplicates Z: 13 5.807 1.840 0.016 0.340 0.917 0.583 CB 1.164 13 residues pruned to eliminate duplicates Z: 18 7.583 1.939 0.347 0.285 0.824 0.471 CB 1.088 18 residues pruned to eliminate duplicates Z: 9 8.550 2.095 0.180 0.485 0.875 0.375 CB 1.419 9 residues pruned to eliminate duplicates Z: 8 7.188 2.238 -0.022 0.428 0.857 0.714 CB 1.560 8 residues pruned to eliminate duplicates Z: 6 9.382 2.422 -0.046 0.617 1.000 0.400 CB 1.626 6 residues pruned to eliminate duplicates Z: 6 11.482 2.376 0.264 0.665 1.000 1.000 CB 1.468 6 residues pruned to eliminate duplicates Z: 7 4.517 1.629 0.618 0.250 0.833 0.500 CA 1.120 7 residues pruned to eliminate duplicates Z: 8 9.109 2.099 0.149 0.571 1.000 0.857 CB 1.333 8 residues pruned to eliminate duplicates Z: 6 5.265 1.935 0.274 0.546 1.000 0.400 CB 0.913 Z: 6 9.626 2.161 0.661 0.847 1.000 0.600 CB 0.890 18 residues pruned to eliminate duplicates Z: 7 7.705 1.741 0.748 0.572 0.833 0.667 CB 1.157 11 residues pruned to eliminate duplicates Z: 8 11.101 1.737 0.595 0.852 0.857 0.714 O 1.307 6 residues pruned to eliminate duplicates Z: 8 8.321 1.814 0.873 0.833 1.000 0.714 CB 0.694 8 residues pruned to eliminate duplicates Z: 8 13.018 1.626 0.925 0.842 1.000 0.714 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 5.715 1.674 0.434 0.374 1.000 0.800 CB 1.219 6 residues pruned to eliminate duplicates Z: 13 15.163 2.095 0.320 0.619 0.917 0.333 N 1.544 13 residues pruned to eliminate duplicates Z: 18 15.370 2.017 0.366 0.479 0.824 0.412 N 1.678 25 residues pruned to eliminate duplicates Z: 9 19.666 2.187 0.446 0.800 1.000 0.625 CB 1.691 9 residues pruned to eliminate duplicates Z: 21 12.957 1.877 0.412 0.425 0.850 0.350 N 1.391 18 residues pruned to eliminate duplicates Z: 7 16.661 2.216 0.471 0.820 1.000 0.667 O 1.581 7 residues pruned to eliminate duplicates Z: 18 10.899 2.009 0.365 0.392 0.765 0.529 CB 1.412 18 residues pruned to eliminate duplicates Z: 18 7.577 1.856 0.489 0.336 0.706 0.529 N 1.126 18 residues pruned to eliminate duplicates Z: 19 10.059 1.952 0.440 0.302 0.778 0.389 N 1.351 20 residues pruned to eliminate duplicates Z: 12 8.572 2.042 0.421 0.560 0.636 0.545 CB 1.320 12 residues pruned to eliminate duplicates Z: 13 14.148 2.182 0.488 0.551 0.833 0.500 N 1.436 13 residues pruned to eliminate duplicates Z: 17 14.875 2.080 0.500 0.547 0.750 0.625 N 1.517 17 residues pruned to eliminate duplicates Z: 14 6.039 1.742 0.155 0.357 0.769 0.615 CB 1.262 11 residues pruned to eliminate duplicates Z: 6 5.495 1.786 0.159 0.631 0.800 0.800 CB 1.312 6 residues pruned to eliminate duplicates Z: 11 6.488 1.822 0.186 0.547 0.900 0.600 CB 1.008 11 residues pruned to eliminate duplicates Z: 6 4.096 1.770 0.060 0.491 0.800 0.600 CB 1.232 6 residues pruned to eliminate duplicates Z: 8 3.380 1.458 0.274 0.369 0.857 0.429 CB 0.923 Z: 12 6.114 1.419 0.805 0.588 0.727 0.273 CB 0.910 Z: 7 6.046 1.370 0.756 0.669 0.833 0.333 N 1.053 7 residues pruned to eliminate duplicates Z: 8 7.772 1.413 0.495 0.721 1.000 0.429 CB 1.139 7 residues pruned to eliminate duplicates Z: 11 9.945 1.503 0.477 0.792 0.900 0.600 N 1.219 23 residues pruned to eliminate duplicates Z: 10 8.294 1.553 0.162 0.860 1.000 0.889 CB 1.127 10 residues pruned to eliminate duplicates Z: 9 10.011 1.690 0.340 0.671 0.875 0.625 O 1.525 9 residues pruned to eliminate duplicates Z: 9 5.565 1.755 0.038 0.461 0.875 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 10 4.956 1.535 0.766 0.462 0.778 0.444 N 0.814 10 residues pruned to eliminate duplicates Z: 11 10.347 1.692 0.775 0.570 0.800 0.600 N 1.273 11 residues pruned to eliminate duplicates Z: 11 12.157 1.761 0.337 0.673 1.000 0.600 N 1.392 11 residues pruned to eliminate duplicates Z: 16 10.195 1.651 0.651 0.532 0.867 0.533 N 1.080 15 residues pruned to eliminate duplicates Z: 11 11.181 1.735 0.227 0.813 0.900 0.800 CB 1.405 11 residues pruned to eliminate duplicates Z: 12 12.060 1.746 0.353 0.713 1.000 0.636 N 1.269 12 residues pruned to eliminate duplicates Z: 6 7.391 1.682 0.917 0.814 0.800 0.400 N 0.975 7 residues pruned to eliminate duplicates Z: 10 7.712 1.922 0.280 0.526 0.667 0.556 CB 1.527 10 residues pruned to eliminate duplicates Z: 14 8.501 1.928 0.497 0.352 0.615 0.154 CB 1.559 25 residues pruned to eliminate duplicates Z: 14 14.260 1.984 0.644 0.515 0.846 0.077 CB 1.411 17 residues pruned to eliminate duplicates Z: 16 11.275 1.916 0.455 0.498 0.800 0.200 CB 1.307 16 residues pruned to eliminate duplicates Z: 17 6.764 1.683 0.440 0.267 0.688 0.250 CB 1.323 17 residues pruned to eliminate duplicates Z: 15 11.096 1.988 0.750 0.371 0.643 0.286 CB 1.523 15 residues pruned to eliminate duplicates Z: 7 8.611 2.097 0.440 0.612 0.667 0.333 N 1.570 7 residues pruned to eliminate duplicates Z: 8 10.779 2.082 0.094 0.770 0.857 0.143 N 1.643 8 residues pruned to eliminate duplicates Z: 13 11.385 1.929 0.413 0.614 0.750 0.250 N 1.443 10 residues pruned to eliminate duplicates Z: 14 16.493 2.098 0.253 0.760 0.846 0.769 O 1.631 13 residues pruned to eliminate duplicates Z: 15 20.145 1.973 0.541 0.728 0.929 0.857 CB 1.553 15 residues pruned to eliminate duplicates Z: 13 18.921 2.303 0.476 0.587 0.917 0.333 CB 1.612 11 residues pruned to eliminate duplicates Z: 15 21.747 1.853 0.676 0.798 0.929 0.786 N 1.553 15 residues pruned to eliminate duplicates Z: 13 18.324 2.020 0.412 0.814 1.000 0.833 O 1.412 13 residues pruned to eliminate duplicates Z: 16 26.084 2.335 0.370 0.733 1.000 0.667 CB 1.707 16 residues pruned to eliminate duplicates Z: 12 22.670 2.085 0.581 0.862 0.909 0.909 N 1.674 12 residues pruned to eliminate duplicates Z: 16 22.198 2.287 0.270 0.686 0.933 0.733 CB 1.784 16 residues pruned to eliminate duplicates Z: 17 25.221 2.311 0.310 0.698 1.000 0.750 CB 1.739 17 residues pruned to eliminate duplicates Z: 19 20.676 2.204 0.285 0.648 1.000 0.722 CB 1.499 19 residues pruned to eliminate duplicates Z: 18 22.956 2.143 0.475 0.714 0.941 0.647 CB 1.542 18 residues pruned to eliminate duplicates Z: 17 26.567 2.312 0.350 0.747 1.000 0.688 CB 1.706 17 residues pruned to eliminate duplicates Z: 22 15.634 2.046 0.353 0.591 0.810 0.571 CB 1.395 22 residues pruned to eliminate duplicates Z: 17 28.343 2.218 0.587 0.798 1.000 0.688 CB 1.551 16 residues pruned to eliminate duplicates Z: 11 12.180 1.807 0.572 0.585 0.800 0.200 N 1.561 10 residues pruned to eliminate duplicates Z: 12 14.803 1.802 0.446 0.738 0.909 0.545 CB 1.522 13 residues pruned to eliminate duplicates Z: 11 10.881 1.928 0.241 0.681 0.800 0.600 CB 1.522 11 residues pruned to eliminate duplicates Z: 10 9.330 2.013 0.312 0.465 0.778 0.333 CB 1.568 10 residues pruned to eliminate duplicates Z: 18 7.486 1.842 0.149 0.404 0.765 0.412 CB 1.240 18 residues pruned to eliminate duplicates Z: 10 11.862 1.974 0.505 0.552 0.778 0.556 N 1.627 10 residues pruned to eliminate duplicates Z: 10 10.426 1.984 0.168 0.542 0.889 0.444 CB 1.619 10 residues pruned to eliminate duplicates Z: 20 11.411 1.887 0.201 0.501 0.842 0.368 CB 1.370 18 residues pruned to eliminate duplicates Z: 13 14.752 1.920 0.555 0.560 0.917 0.583 CB 1.468 13 residues pruned to eliminate duplicates Z: 20 15.153 1.847 0.511 0.528 0.895 0.579 CB 1.354 19 residues pruned to eliminate duplicates Z: 10 11.281 1.792 0.394 0.869 1.000 0.778 CB 1.099 6 residues pruned to eliminate duplicates Z: 6 4.917 1.743 0.048 0.608 1.000 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 10 4.133 1.758 0.281 0.298 0.556 0.222 N 1.381 10 residues pruned to eliminate duplicates Z: 15 6.097 1.766 0.394 0.354 0.786 0.071 CB 0.987 15 residues pruned to eliminate duplicates Z: 14 8.532 1.792 0.356 0.556 0.846 0.385 CB 1.090 14 residues pruned to eliminate duplicates Z: 12 8.693 1.864 0.539 0.495 0.818 0.364 CB 1.122 13 residues pruned to eliminate duplicates Z: 9 8.548 2.005 0.265 0.503 0.875 0.625 CB 1.357 9 residues pruned to eliminate duplicates Z: 13 12.658 1.892 0.512 0.563 1.000 0.583 CB 1.201 10 residues pruned to eliminate duplicates Z: 16 11.772 1.782 0.555 0.524 0.867 0.400 CB 1.236 13 residues pruned to eliminate duplicates Z: 18 13.153 1.796 0.500 0.557 0.882 0.529 CB 1.269 13 residues pruned to eliminate duplicates Z: 6 2.212 1.432 0.350 0.162 0.800 0.200 O 0.966 6 residues pruned to eliminate duplicates Z: 18 9.145 1.742 0.348 0.491 0.882 0.471 CB 1.080 18 residues pruned to eliminate duplicates Z: 16 8.733 1.812 0.313 0.474 0.867 0.200 CB 1.122 18 residues pruned to eliminate duplicates 6 1.450 1.338 0.370 0.262 0.800 0.200 CB 0.580 ? Z: 7 4.575 1.421 0.629 0.624 0.833 0.667 CB 0.861 Z: 10 4.339 1.620 0.305 0.715 0.778 0.444 CB 0.724 Z: 7 4.345 1.427 0.467 0.678 0.833 0.833 CB 0.862 5 residues pruned to eliminate duplicates Z: 10 6.245 1.533 0.494 0.697 0.889 0.556 CB 0.854 9 residues pruned to eliminate duplicates Z: 8 7.611 1.627 0.440 0.812 0.857 0.714 CB 1.092 10 residues pruned to eliminate duplicates Z: 8 2.608 1.610 -0.079 0.593 0.857 0.286 CB 0.709 8 residues pruned to eliminate duplicates Z: 11 5.339 1.725 0.228 0.584 0.800 0.300 CB 0.918 11 residues pruned to eliminate duplicates Z: 8 7.367 1.774 0.272 0.550 1.000 0.143 CB 1.175 9 residues pruned to eliminate duplicates Z: 9 13.134 1.739 0.810 0.704 0.875 0.500 CB 1.400 9 residues pruned to eliminate duplicates Z: 8 8.068 1.639 0.510 0.816 1.000 1.000 CB 0.937 8 residues pruned to eliminate duplicates Z: 7 7.120 1.443 0.978 0.556 0.833 0.500 O 1.157 7 residues pruned to eliminate duplicates Z: 6 11.516 1.659 1.167 0.769 0.800 0.800 CB 1.411 6 residues pruned to eliminate duplicates Z: 6 12.207 1.718 0.793 0.742 1.000 0.800 N 1.427 6 residues pruned to eliminate duplicates Z: 8 9.293 1.491 0.778 0.558 1.000 0.571 N 1.252 8 residues pruned to eliminate duplicates Z: 9 5.036 1.585 0.468 0.277 0.750 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 6 9.687 1.597 0.697 0.853 1.000 0.800 CB 1.182 5 residues pruned to eliminate duplicates Z: 8 12.151 1.451 0.948 0.823 1.000 0.429 CA 1.227 7 residues pruned to eliminate duplicates Z: 7 7.904 1.536 0.655 0.869 1.000 0.833 CB 0.927 7 residues pruned to eliminate duplicates Z: 6 5.817 1.567 0.391 0.667 0.800 0.800 CB 1.278 6 residues pruned to eliminate duplicates Z: 21 5.782 1.491 0.560 0.293 0.750 0.350 CB 0.934 Z: 16 7.869 1.740 0.675 0.627 0.800 0.600 CB 0.774 26 residues pruned to eliminate duplicates Z: 11 3.998 1.752 -0.039 0.706 0.900 0.700 CB 0.692 11 residues pruned to eliminate duplicates Z: 13 6.177 1.885 0.157 0.345 0.833 0.333 CB 1.162 13 residues pruned to eliminate duplicates Z: 14 6.674 1.802 0.272 0.446 0.692 0.462 CB 1.233 14 residues pruned to eliminate duplicates Z: 22 7.313 1.734 0.290 0.270 0.762 0.333 CB 1.217 24 residues pruned to eliminate duplicates Z: 8 7.478 1.895 0.225 0.844 1.000 0.714 CB 0.906 8 residues pruned to eliminate duplicates Z: 12 9.082 1.770 1.104 0.450 0.727 0.545 CB 1.064 12 residues pruned to eliminate duplicates Z: 12 6.128 1.741 0.404 0.490 0.909 0.545 CB 0.840 12 residues pruned to eliminate duplicates Z: 14 15.338 1.942 0.432 0.711 0.923 0.692 CB 1.369 13 residues pruned to eliminate duplicates Z: 14 12.764 1.842 0.513 0.828 0.846 0.462 CB 1.131 14 residues pruned to eliminate duplicates Z: 14 13.871 1.846 0.846 0.789 0.769 0.692 CB 1.138 14 residues pruned to eliminate duplicates Z: 10 3.676 1.820 0.754 0.398 0.444 0.333 N 0.961 10 residues pruned to eliminate duplicates Z: 8 8.393 1.788 0.931 0.520 0.714 0.714 N 1.260 8 residues pruned to eliminate duplicates Z: 11 11.611 1.870 0.801 0.768 0.800 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 16 10.829 1.871 0.673 0.406 0.733 0.333 N 1.344 16 residues pruned to eliminate duplicates Z: 21 14.886 1.819 0.553 0.504 0.850 0.450 CB 1.381 19 residues pruned to eliminate duplicates Z: 6 11.614 1.654 0.805 0.872 1.000 0.800 N 1.268 6 residues pruned to eliminate duplicates Z: 7 11.517 1.703 0.543 0.861 1.000 0.333 CB 1.314 7 residues pruned to eliminate duplicates Z: 14 14.711 2.008 0.517 0.479 0.923 0.615 CB 1.482 14 residues pruned to eliminate duplicates Z: 13 15.327 2.045 0.531 0.555 0.917 0.667 CB 1.462 13 residues pruned to eliminate duplicates Z: 13 15.190 2.046 0.459 0.603 0.917 0.667 CB 1.452 13 residues pruned to eliminate duplicates Z: 16 13.899 1.966 0.534 0.451 0.867 0.467 CB 1.444 16 residues pruned to eliminate duplicates Z: 14 16.382 2.003 0.497 0.582 0.923 0.538 CB 1.518 14 residues pruned to eliminate duplicates Z: 15 12.410 1.983 0.544 0.478 0.714 0.571 CB 1.551 15 residues pruned to eliminate duplicates Z: 17 12.086 1.871 0.383 0.439 0.875 0.500 CB 1.421 17 residues pruned to eliminate duplicates Z: 12 18.817 2.152 0.455 0.607 1.000 0.636 CB 1.637 12 residues pruned to eliminate duplicates Z: 14 19.386 2.017 0.577 0.624 1.000 0.462 CB 1.505 14 residues pruned to eliminate duplicates Z: 18 14.453 1.853 0.541 0.436 0.941 0.353 CB 1.393 18 residues pruned to eliminate duplicates Z: 8 8.370 1.990 0.379 0.515 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 16 5.354 1.716 0.459 0.305 0.667 0.400 CB 1.029 12 residues pruned to eliminate duplicates Z: 7 8.932 1.705 0.990 0.472 0.833 0.333 O 1.328 7 residues pruned to eliminate duplicates Z: 14 7.000 1.699 0.686 0.335 0.846 0.308 CB 0.959 12 residues pruned to eliminate duplicates Z: 12 19.574 2.140 0.439 0.878 1.000 0.818 CB 1.391 11 residues pruned to eliminate duplicates Z: 12 24.264 2.101 0.610 0.842 1.000 0.727 CB 1.612 12 residues pruned to eliminate duplicates Z: 25 14.682 1.944 0.426 0.487 0.875 0.500 CB 1.252 25 residues pruned to eliminate duplicates Z: 19 18.837 2.101 0.380 0.644 0.889 0.722 CB 1.506 19 residues pruned to eliminate duplicates Z: 20 13.997 2.071 0.394 0.533 0.842 0.579 CB 1.278 20 residues pruned to eliminate duplicates Z: 21 15.027 2.064 0.432 0.567 0.800 0.500 CB 1.332 21 residues pruned to eliminate duplicates Z: 15 15.283 2.160 0.557 0.610 0.857 0.571 CB 1.277 15 residues pruned to eliminate duplicates Z: 18 19.754 2.171 0.419 0.617 0.941 0.529 CB 1.480 18 residues pruned to eliminate duplicates Z: 19 16.285 2.096 0.392 0.607 0.889 0.556 CB 1.337 19 residues pruned to eliminate duplicates Z: 22 14.019 1.951 0.440 0.531 0.714 0.476 CB 1.479 22 residues pruned to eliminate duplicates Z: 18 21.066 2.111 0.615 0.575 0.941 0.647 CB 1.482 18 residues pruned to eliminate duplicates Z: 7 7.195 1.862 1.029 0.426 0.833 0.667 CB 1.008 7 residues pruned to eliminate duplicates Z: 22 15.287 1.995 0.455 0.589 0.810 0.667 CB 1.304 22 residues pruned to eliminate duplicates Z: 12 6.655 1.820 0.394 0.267 0.818 0.273 CB 1.260 12 residues pruned to eliminate duplicates Z: 20 10.694 1.926 0.417 0.442 0.789 0.474 CB 1.208 20 residues pruned to eliminate duplicates Z: 9 2.952 1.888 0.344 0.206 0.625 0.250 CB 0.932 9 residues pruned to eliminate duplicates Z: 9 5.323 1.927 0.282 0.358 0.750 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 18 10.149 2.102 0.250 0.436 0.765 0.353 CB 1.310 18 residues pruned to eliminate duplicates Z: 6 2.807 1.882 -0.314 0.377 1.000 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 14 8.887 1.974 0.107 0.573 0.923 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 34 11.935 1.955 0.379 0.387 0.758 0.303 CB 1.148 34 residues pruned to eliminate duplicates Z: 6 6.878 1.708 0.385 0.371 1.000 0.600 CB 1.493 6 residues pruned to eliminate duplicates Z: 27 12.107 2.000 0.331 0.381 0.731 0.385 CB 1.385 27 residues pruned to eliminate duplicates Z: 8 9.430 1.808 0.141 0.682 1.000 0.714 O 1.462 8 residues pruned to eliminate duplicates 456 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 9 D: 10 E: 7 F: 12 G: 7 H: 10 I: 6 J: 6 K: 9 L: 7 M: 9 N: 12 O: 6 P: 16 Q: 12 R: 37 S: 19 T: 18 U: 6 V: 8 W: 14 X: 17 Y: 18 Z: 22 Z: 10 Z: 9 Z: 8 Z: 22 Z: 15 Z: 8 Z: 27 Z: 8 Z: 16 Z: 20 CC for partial structure against native data = 16.89 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.491, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.560, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.728 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.732 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4307 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 924 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.864 2.171 0.257 0.579 1.000 0.833 CB 1.229 B: 17 10.560 1.812 0.366 0.445 0.875 0.625 CB 1.291 C: 8 6.674 2.021 0.131 0.714 0.857 0.429 CB 1.060 D: 9 14.667 2.114 0.450 0.824 0.875 0.625 CB 1.459 E: 7 7.006 1.619 0.579 0.502 0.833 0.833 O 1.340 F: 7 4.336 2.253 0.094 0.863 1.000 1.000 CB 0.527 G: 7 6.163 1.979 0.143 0.597 1.000 0.667 CB 1.014 H: 7 2.794 1.903 0.300 0.369 0.500 0.333 CB 1.061 I: 10 16.072 1.983 0.596 0.792 1.000 0.667 CB 1.311 8 residues pruned to eliminate duplicates J: 9 4.805 2.021 0.333 0.429 0.750 0.375 CB 0.904 9 residues pruned to eliminate duplicates K: 9 7.170 1.874 0.441 0.538 0.750 0.625 CB 1.206 7 residues pruned to eliminate duplicates L: 9 8.805 1.948 0.149 0.554 1.000 0.500 CB 1.319 M: 15 16.868 1.887 0.537 0.661 0.929 0.643 CB 1.442 17 residues pruned to eliminate duplicates N: 10 6.453 1.835 0.560 0.563 1.000 0.333 CB 0.707 O: 10 15.961 1.973 0.409 0.722 1.000 0.667 N 1.566 P: 14 24.204 2.149 0.551 0.862 1.000 0.769 CB 1.478 Q: 10 6.257 2.179 0.282 0.869 1.000 0.889 CB 0.545 R: 6 8.096 2.170 0.433 0.789 1.000 1.000 CB 0.904 S: 9 11.114 1.983 0.478 0.727 1.000 0.500 CB 1.093 T: 8 4.473 1.539 0.562 0.250 0.857 0.571 CB 1.095 U: 8 3.845 1.603 0.278 0.435 0.714 0.429 CB 1.062 V: 14 19.550 2.174 0.592 0.831 0.846 0.769 CB 1.390 14 residues pruned to eliminate duplicates W: 11 12.134 2.115 0.559 0.350 0.800 0.300 O 1.711 X: 14 22.613 2.074 0.611 0.925 1.000 0.846 CB 1.318 14 residues pruned to eliminate duplicates Y: 13 21.166 2.195 0.480 0.918 1.000 0.833 CB 1.326 13 residues pruned to eliminate duplicates Z: 14 22.219 2.168 0.318 0.865 1.000 0.538 CB 1.580 14 residues pruned to eliminate duplicates Z: 6 2.766 1.777 -0.194 0.648 0.800 0.800 CB 0.940 Z: 16 14.466 2.030 0.400 0.511 0.933 0.400 CB 1.393 12 residues pruned to eliminate duplicates Z: 14 10.248 1.961 0.586 0.457 0.923 0.538 CB 1.034 14 residues pruned to eliminate duplicates Z: 13 11.618 1.770 0.606 0.510 0.833 0.333 CB 1.402 10 residues pruned to eliminate duplicates Z: 13 19.868 2.139 0.580 0.841 0.917 0.833 CB 1.380 13 residues pruned to eliminate duplicates Z: 15 26.401 2.140 0.565 0.848 1.000 1.000 CB 1.563 12 residues pruned to eliminate duplicates Z: 6 5.865 1.925 0.275 0.497 0.800 0.600 O 1.341 Z: 11 6.151 1.728 0.405 0.444 0.900 0.600 CB 0.943 8 residues pruned to eliminate duplicates 7 1.614 1.417 -0.083 0.470 1.000 0.500 O 0.523 ? Z: 7 11.569 2.154 0.348 0.565 0.833 0.500 CA 1.833 7 residues pruned to eliminate duplicates Z: 9 6.273 1.873 0.201 0.615 0.750 0.375 CB 1.180 10 residues pruned to eliminate duplicates Z: 6 5.261 1.851 0.561 0.301 0.800 0.400 CB 1.271 Z: 8 7.827 1.747 0.604 0.546 0.857 0.429 N 1.178 Z: 10 7.090 1.903 0.563 0.359 0.667 0.333 CB 1.388 Z: 11 10.615 1.932 0.229 0.681 0.900 0.600 CB 1.330 11 residues pruned to eliminate duplicates Z: 10 10.466 1.861 0.371 0.759 0.778 0.556 CB 1.396 Z: 23 8.907 1.938 0.270 0.453 0.727 0.409 CB 1.113 Z: 14 14.043 1.896 0.454 0.579 1.000 0.462 CB 1.310 14 residues pruned to eliminate duplicates Z: 9 5.667 2.017 -0.053 0.419 0.750 0.375 O 1.523 Z: 21 17.514 1.901 0.723 0.459 0.850 0.600 CB 1.467 11 residues pruned to eliminate duplicates Z: 15 17.497 2.051 0.425 0.760 0.857 0.714 CB 1.482 14 residues pruned to eliminate duplicates Z: 7 5.033 1.818 0.253 0.378 0.833 0.667 CB 1.233 Z: 14 21.572 1.870 0.640 0.776 0.923 0.769 CB 1.656 14 residues pruned to eliminate duplicates Z: 8 7.500 1.931 0.152 0.619 0.857 0.571 CB 1.329 Z: 7 10.473 1.979 0.509 0.817 0.833 0.667 CB 1.305 Z: 10 9.541 1.991 0.244 0.601 0.889 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 8 10.038 1.865 0.383 0.856 0.857 0.714 N 1.265 Z: 6 6.130 1.813 0.650 0.409 0.800 0.200 CB 1.261 Z: 14 19.123 2.128 0.717 0.817 0.923 0.692 CB 1.194 14 residues pruned to eliminate duplicates Z: 8 2.255 1.441 0.215 0.531 0.714 0.571 N 0.661 Z: 16 22.046 2.235 0.336 0.792 1.000 0.800 CB 1.475 16 residues pruned to eliminate duplicates Z: 6 3.502 1.775 0.730 0.361 0.400 0.400 N 1.480 Z: 10 11.007 1.992 0.187 0.843 1.000 1.000 CB 1.155 9 residues pruned to eliminate duplicates Z: 8 7.942 2.014 0.032 0.795 0.857 0.571 CB 1.300 Z: 17 6.003 2.053 0.025 0.319 0.812 0.438 CB 1.072 Z: 10 13.625 2.008 0.549 0.845 1.000 1.000 CB 1.085 Z: 10 3.669 1.913 0.551 0.157 0.556 0.222 CB 1.130 Z: 18 11.991 1.655 0.534 0.633 0.824 0.588 CB 1.228 10 residues pruned to eliminate duplicates Z: 11 17.418 2.013 0.552 0.811 0.900 0.800 CB 1.494 11 residues pruned to eliminate duplicates Z: 15 15.752 1.917 0.571 0.664 0.929 0.714 CB 1.294 15 residues pruned to eliminate duplicates Z: 12 14.255 1.907 0.402 0.813 0.818 0.545 CB 1.496 12 residues pruned to eliminate duplicates Z: 8 4.819 2.043 0.119 0.571 0.571 0.286 CB 1.301 Z: 17 20.730 2.197 0.441 0.685 0.938 0.625 CB 1.473 17 residues pruned to eliminate duplicates Z: 11 12.635 1.829 0.493 0.581 1.000 0.600 CB 1.354 Z: 9 9.656 1.979 0.307 0.586 0.875 0.625 CB 1.390 7 residues pruned to eliminate duplicates Z: 16 12.530 1.702 0.581 0.866 0.867 0.733 CB 1.015 Z: 13 21.756 2.201 0.737 0.861 0.917 0.750 CB 1.317 13 residues pruned to eliminate duplicates Z: 7 2.516 1.476 0.227 0.247 0.833 0.500 N 0.911 Z: 11 8.565 1.688 0.593 0.778 0.900 0.500 CB 0.876 Z: 11 8.108 1.657 0.381 0.431 1.000 0.500 CB 1.203 6 residues pruned to eliminate duplicates Z: 7 2.864 1.533 0.392 0.361 0.667 0.333 N 0.955 Z: 6 3.399 1.642 0.793 0.295 0.800 0.400 CB 0.812 Z: 11 9.796 1.932 0.110 0.851 0.900 0.900 CB 1.188 11 residues pruned to eliminate duplicates Z: 7 3.885 1.785 0.291 0.758 0.500 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 21 13.054 1.829 0.587 0.454 0.800 0.350 N 1.318 16 residues pruned to eliminate duplicates Z: 6 5.845 1.667 0.376 0.606 0.800 0.600 CB 1.288 Z: 9 14.363 1.982 0.365 0.859 1.000 0.625 CB 1.381 9 residues pruned to eliminate duplicates Z: 6 4.165 1.735 0.541 0.282 0.800 0.400 CB 1.113 Z: 6 6.273 1.875 1.086 0.841 0.800 0.800 CB 0.669 Z: 17 15.364 1.854 0.457 0.800 0.875 0.812 CB 1.249 17 residues pruned to eliminate duplicates Z: 12 8.857 1.705 0.289 0.821 1.000 0.818 CB 0.920 Z: 8 5.513 1.582 0.325 0.630 0.857 0.571 CB 1.027 Z: 10 11.589 1.746 0.657 0.531 1.000 0.667 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 4.344 1.992 0.150 0.486 0.667 0.333 CB 1.178 7 residues pruned to eliminate duplicates Z: 8 9.954 1.888 0.706 0.560 0.857 0.571 CB 1.285 Z: 15 11.812 1.752 0.349 0.880 0.857 0.714 CB 1.130 15 residues pruned to eliminate duplicates Z: 14 23.331 2.051 0.524 0.799 0.923 0.692 CB 1.728 14 residues pruned to eliminate duplicates 6 1.392 1.711 0.063 0.298 0.600 0.400 CB 0.715 ? Z: 6 2.878 1.797 -0.043 0.611 1.000 0.400 CB 0.674 Z: 10 9.726 2.108 0.315 0.782 0.778 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 14 5.297 1.669 0.331 0.218 0.692 0.385 CB 1.330 9 residues pruned to eliminate duplicates Z: 9 3.387 1.857 0.039 0.255 0.750 0.500 CB 1.097 6 residues pruned to eliminate duplicates Z: 8 3.208 1.698 0.053 0.305 0.714 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 7 5.457 1.840 0.295 0.661 0.833 0.667 CB 0.966 Z: 12 12.533 1.959 0.184 0.892 0.909 0.818 CB 1.288 10 residues pruned to eliminate duplicates Z: 7 7.413 1.908 0.160 0.800 0.833 0.833 CB 1.261 7 residues pruned to eliminate duplicates Z: 9 5.740 1.697 0.441 0.411 0.875 0.625 CB 1.041 Z: 6 7.126 1.645 0.246 0.740 1.000 0.600 CB 1.254 Z: 7 5.450 1.677 0.559 0.687 0.667 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 8 6.187 1.525 0.924 0.649 0.714 0.286 CB 0.971 Z: 12 9.307 1.967 0.262 0.856 0.909 0.818 CB 0.917 12 residues pruned to eliminate duplicates Z: 10 11.483 1.865 0.945 0.517 0.889 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 14 18.959 2.141 0.425 0.835 0.923 0.769 CB 1.398 14 residues pruned to eliminate duplicates Z: 10 6.817 1.740 0.386 0.531 0.778 0.333 CB 1.175 Z: 9 2.611 1.262 0.336 0.265 0.750 0.250 N 0.955 Z: 7 10.067 1.852 0.839 0.893 1.000 0.500 CB 0.866 6 residues pruned to eliminate duplicates Z: 12 12.465 2.026 0.540 0.641 0.818 0.455 CB 1.290 12 residues pruned to eliminate duplicates 7 1.933 1.692 -0.172 0.236 0.667 0.500 CB 1.148 ? Z: 6 3.500 1.654 0.390 0.462 0.800 0.800 CB 0.885 Z: 11 10.072 2.008 0.905 0.799 0.800 0.600 CB 0.801 10 residues pruned to eliminate duplicates Z: 17 5.097 1.643 0.466 0.171 0.688 0.312 CB 1.147 4 residues pruned to eliminate duplicates Z: 15 7.880 1.610 0.537 0.447 0.714 0.214 CB 1.259 Z: 8 7.178 1.814 0.596 0.767 0.714 0.714 CB 1.036 8 residues pruned to eliminate duplicates Z: 8 7.843 1.962 0.327 0.880 1.000 0.857 CB 0.825 7 residues pruned to eliminate duplicates Z: 13 11.438 1.854 0.507 0.689 0.833 0.667 CB 1.193 16 residues pruned to eliminate duplicates Z: 7 2.316 1.650 0.207 0.347 0.667 0.500 CB 0.841 Z: 6 2.770 1.906 0.289 0.873 1.000 1.000 CB 0.367 Z: 11 3.831 1.488 0.116 0.402 0.800 0.400 N 1.011 Z: 6 7.538 1.889 0.436 0.575 0.800 0.600 CB 1.445 Z: 13 22.285 1.898 0.556 0.853 1.000 0.833 O 1.609 13 residues pruned to eliminate duplicates Z: 7 7.449 1.892 0.305 0.678 0.833 0.667 CB 1.255 7 residues pruned to eliminate duplicates Z: 6 2.532 1.572 0.359 0.613 0.800 0.400 CB 0.595 6 residues pruned to eliminate duplicates Z: 11 6.454 1.822 0.319 0.724 0.700 0.500 CB 0.991 11 residues pruned to eliminate duplicates Z: 9 6.745 1.892 0.425 0.543 0.750 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 7 10.855 1.930 0.440 0.749 0.833 0.667 CB 1.532 5 residues pruned to eliminate duplicates Z: 10 9.353 1.755 0.478 0.751 0.889 0.556 CB 1.080 Z: 14 19.741 2.143 0.375 0.850 1.000 0.923 CB 1.376 14 residues pruned to eliminate duplicates Z: 9 2.917 1.271 0.492 0.450 0.875 0.500 N 0.654 Z: 7 4.889 1.758 0.379 0.543 0.833 0.667 CB 0.947 Z: 9 4.055 2.051 -0.094 0.215 0.875 0.375 CB 1.232 9 residues pruned to eliminate duplicates Z: 11 5.283 1.721 0.328 0.438 0.600 0.300 N 1.299 11 residues pruned to eliminate duplicates Z: 8 5.094 1.630 0.260 0.442 0.714 0.571 CB 1.393 Z: 8 5.435 1.974 0.219 0.370 0.857 0.429 CB 1.145 5 residues pruned to eliminate duplicates Z: 9 3.784 1.675 -0.173 0.431 0.875 0.500 N 1.185 6 residues pruned to eliminate duplicates Z: 7 8.470 1.771 1.040 0.522 0.833 0.333 CB 1.123 7 residues pruned to eliminate duplicates Z: 7 6.425 1.855 0.353 0.512 0.833 0.333 CB 1.240 Z: 11 8.990 1.701 0.377 0.638 0.900 0.700 CB 1.185 Z: 16 13.565 1.849 0.771 0.576 0.867 0.600 CB 1.147 16 residues pruned to eliminate duplicates Z: 6 3.988 1.505 0.607 0.633 0.600 0.400 CB 1.084 Z: 7 4.009 1.501 0.413 0.520 1.000 0.833 CB 0.756 Z: 8 5.738 1.793 0.314 0.487 0.857 0.286 CB 1.089 8 residues pruned to eliminate duplicates Z: 18 8.501 1.709 0.460 0.424 0.765 0.471 CB 1.169 9 residues pruned to eliminate duplicates Z: 18 9.441 1.769 0.604 0.327 0.765 0.471 CB 1.276 8 residues pruned to eliminate duplicates Z: 9 4.095 1.641 0.786 0.276 0.625 0.500 CB 1.019 Z: 7 7.190 1.706 0.643 0.577 1.000 0.333 CB 0.972 7 residues pruned to eliminate duplicates Z: 7 5.054 1.710 -0.061 0.788 1.000 0.667 CB 0.998 Z: 7 4.165 1.816 0.102 0.631 0.833 0.333 CB 0.902 Z: 13 7.395 1.780 0.066 0.794 0.833 0.750 CB 1.043 11 residues pruned to eliminate duplicates Z: 11 3.609 1.836 0.409 0.366 0.500 0.200 CB 1.020 Z: 10 9.587 1.992 0.324 0.630 0.778 0.444 CB 1.379 10 residues pruned to eliminate duplicates Z: 14 16.238 1.996 0.631 0.670 0.846 0.615 CB 1.398 14 residues pruned to eliminate duplicates Z: 6 2.718 1.663 0.667 0.206 0.600 0.600 N 1.036 Z: 6 3.777 1.619 0.365 0.324 0.800 0.400 CB 1.159 6 residues pruned to eliminate duplicates Z: 7 2.911 1.416 0.064 0.421 0.833 0.667 O 1.028 Z: 8 5.073 1.722 0.309 0.347 0.857 0.571 CB 1.171 Z: 6 5.140 1.810 0.300 0.443 0.800 0.200 O 1.295 6 residues pruned to eliminate duplicates Z: 18 14.272 2.000 0.457 0.400 0.882 0.471 N 1.496 18 residues pruned to eliminate duplicates Z: 9 7.636 1.994 0.059 0.680 0.750 0.625 CB 1.444 9 residues pruned to eliminate duplicates Z: 10 6.799 1.672 0.442 0.391 0.778 0.556 CB 1.357 7 residues pruned to eliminate duplicates Z: 7 2.407 1.376 0.659 0.246 0.500 0.500 CB 1.154 Z: 13 13.613 1.800 0.420 0.574 1.000 0.500 CB 1.431 13 residues pruned to eliminate duplicates Z: 9 7.811 1.694 0.795 0.792 0.750 0.625 CB 0.937 9 residues pruned to eliminate duplicates Z: 6 4.633 1.394 0.876 0.294 1.000 0.400 CB 0.997 Z: 9 3.358 1.593 0.397 0.188 0.750 0.125 N 1.033 Z: 14 7.912 1.876 0.239 0.283 0.846 0.385 N 1.423 6 residues pruned to eliminate duplicates Z: 6 12.847 1.938 0.854 0.697 1.000 0.400 CB 1.335 Z: 9 5.498 1.770 0.024 0.772 1.000 0.625 CB 0.844 9 residues pruned to eliminate duplicates Z: 12 4.841 1.620 0.490 0.223 0.909 0.455 CB 0.920 Z: 11 11.381 1.833 0.267 0.785 0.800 0.700 N 1.507 11 residues pruned to eliminate duplicates Z: 8 3.234 1.653 0.153 0.503 0.714 0.571 CB 0.895 Z: 7 9.149 1.663 0.691 0.817 1.000 0.667 CB 1.008 8 residues pruned to eliminate duplicates Z: 12 5.550 1.677 0.142 0.483 0.636 0.455 CB 1.397 Z: 12 6.315 1.633 0.579 0.376 0.727 0.545 N 1.159 Z: 6 8.095 1.745 0.729 0.828 0.800 0.400 CB 1.130 6 residues pruned to eliminate duplicates Z: 13 8.823 1.917 0.661 0.331 0.750 0.250 CB 1.283 7 residues pruned to eliminate duplicates Z: 10 5.018 1.809 -0.075 0.538 0.778 0.333 CB 1.237 10 residues pruned to eliminate duplicates Z: 11 5.633 1.912 0.081 0.752 0.900 0.600 CB 0.765 9 residues pruned to eliminate duplicates Z: 6 2.182 1.027 0.902 0.849 1.000 0.800 CB 0.370 Z: 6 4.182 1.522 0.492 0.507 0.800 0.400 CB 1.022 Z: 7 3.448 1.432 0.305 0.374 0.833 0.667 N 1.034 Z: 8 5.374 1.773 0.033 0.519 0.857 0.714 N 1.270 Z: 11 4.252 1.672 0.072 0.466 0.800 0.600 CB 0.970 11 residues pruned to eliminate duplicates Z: 6 5.729 1.263 0.955 0.799 1.000 0.800 CB 0.799 Z: 6 2.761 1.643 0.125 0.418 0.600 0.400 CB 1.213 Z: 7 6.918 1.834 -0.008 0.808 0.833 0.500 CB 1.423 7 residues pruned to eliminate duplicates Z: 9 2.860 1.535 0.367 0.291 0.625 0.250 CB 0.975 Z: 7 2.690 1.626 0.269 0.380 0.500 0.333 O 1.210 Z: 7 5.219 2.012 -0.152 0.578 0.833 0.667 CB 1.391 Z: 8 9.265 1.656 0.735 0.760 1.000 0.714 CB 0.967 8 residues pruned to eliminate duplicates Z: 6 3.932 1.385 0.652 0.466 0.800 0.600 CB 0.993 Z: 12 18.296 1.737 0.694 0.874 1.000 0.818 CB 1.364 7 residues pruned to eliminate duplicates Z: 6 5.532 1.595 0.208 0.840 1.000 0.800 CB 0.958 Z: 10 8.382 1.731 0.446 0.498 1.000 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 7 3.931 1.955 0.429 0.836 0.833 0.833 CB 0.516 7 residues pruned to eliminate duplicates Z: 6 6.246 1.599 0.645 0.642 0.800 0.600 CB 1.162 5 residues pruned to eliminate duplicates 6 1.625 1.376 0.259 0.290 0.600 0.600 N 0.885 ? Z: 6 2.025 1.309 0.564 0.320 0.800 0.200 CB 0.674 Z: 8 3.112 1.608 0.345 0.214 0.714 0.429 CB 1.067 Z: 11 9.346 1.861 0.367 0.455 0.800 0.600 CB 1.521 11 residues pruned to eliminate duplicates Z: 14 5.588 1.717 0.153 0.472 0.846 0.462 CB 0.952 Z: 9 5.951 1.615 1.039 0.586 0.625 0.375 CB 0.941 Z: 6 4.518 1.427 0.704 0.432 0.800 0.600 O 1.116 6 residues pruned to eliminate duplicates Z: 8 3.548 1.695 0.358 0.215 0.714 0.429 CB 1.140 Z: 9 8.170 1.840 0.422 0.484 1.000 0.500 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 6.973 1.553 0.659 0.624 0.833 0.500 CB 1.180 Z: 14 5.115 1.592 0.233 0.441 0.769 0.462 CB 0.999 9 residues pruned to eliminate duplicates Z: 6 2.790 1.399 0.492 0.383 0.600 0.400 O 1.128 Z: 9 4.427 1.734 0.162 0.634 0.750 0.375 CB 0.914 Z: 6 2.157 1.358 0.799 0.315 0.600 0.600 N 0.807 Z: 7 4.901 1.779 0.587 0.443 0.500 0.333 N 1.503 7 residues pruned to eliminate duplicates Z: 10 3.735 1.570 0.274 0.304 0.667 0.222 CB 1.161 Z: 7 3.866 1.372 0.890 0.268 0.667 0.333 CB 1.189 Z: 6 3.277 1.608 0.503 0.290 0.800 0.600 CB 0.960 Z: 6 3.967 1.308 0.264 0.810 1.000 0.800 N 0.819 Z: 17 19.995 1.908 0.617 0.792 0.938 0.750 CB 1.337 17 residues pruned to eliminate duplicates Z: 6 2.228 1.345 0.123 0.719 0.600 0.600 N 0.902 Z: 6 4.545 1.147 0.943 0.774 1.000 0.800 CB 0.715 Z: 6 5.369 1.980 0.364 0.260 0.800 0.200 CB 1.462 Z: 9 8.891 1.735 0.313 0.477 1.000 0.375 N 1.413 Z: 8 2.461 1.349 0.362 0.221 0.714 0.286 N 0.983 Z: 13 10.754 1.799 0.398 0.493 1.000 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 10 10.232 1.797 0.849 0.674 0.889 0.556 CB 0.983 Z: 8 6.156 1.837 0.424 0.623 0.857 0.571 CB 0.924 8 residues pruned to eliminate duplicates Z: 11 2.394 1.699 0.463 0.811 0.900 0.800 CB 0.258 11 residues pruned to eliminate duplicates Z: 16 4.078 1.535 0.265 0.351 0.800 0.533 CB 0.796 Z: 10 4.574 1.688 0.340 0.466 0.667 0.556 CB 1.046 10 residues pruned to eliminate duplicates Z: 7 3.129 1.417 0.274 0.684 0.667 0.333 CB 0.897 Z: 11 3.543 1.353 0.553 0.215 0.700 0.300 N 1.066 Z: 7 6.709 1.676 0.292 0.631 1.000 1.000 CB 1.119 6 residues pruned to eliminate duplicates Z: 11 10.774 1.737 0.611 0.807 0.900 0.800 CB 1.035 11 residues pruned to eliminate duplicates Z: 8 7.809 1.622 0.819 0.662 1.000 0.571 CB 0.861 8 residues pruned to eliminate duplicates Z: 8 5.019 1.612 0.652 0.649 0.714 0.571 CB 0.868 8 residues pruned to eliminate duplicates Z: 8 4.974 1.458 0.491 0.424 1.000 0.571 CB 0.936 Z: 6 2.786 1.304 0.877 0.248 0.600 0.200 N 1.134 Z: 10 6.767 1.352 0.584 0.746 0.778 0.556 O 1.087 Z: 7 2.563 1.378 0.663 0.245 0.833 0.333 N 0.735 Z: 8 2.337 1.475 0.851 0.323 0.571 0.286 CB 0.688 6 1.684 1.551 -0.289 0.228 0.800 0.800 N 1.173 ? Z: 7 8.684 1.943 0.416 0.471 1.000 0.333 CB 1.328 5 residues pruned to eliminate duplicates Z: 8 4.994 1.350 0.271 0.451 1.000 0.286 O 1.157 Z: 6 2.966 1.493 0.672 0.270 0.600 0.400 CB 1.150 Z: 7 2.703 1.339 0.275 0.304 0.833 0.333 CB 0.964 5 residues pruned to eliminate duplicates Z: 6 2.740 1.414 0.464 0.500 0.800 0.400 CB 0.740 Z: 6 3.989 1.202 0.587 0.474 1.000 0.600 N 0.960 Z: 9 13.882 1.838 0.759 0.533 1.000 0.750 CB 1.470 11 residues pruned to eliminate duplicates Z: 6 2.228 1.500 0.103 0.440 0.800 0.600 CB 0.801 6 1.870 1.760 0.241 0.304 0.400 0.200 N 1.191 ? Z: 7 3.048 1.350 0.381 0.435 0.667 0.500 O 1.070 Z: 6 8.057 1.710 0.871 0.628 0.800 0.400 CB 1.247 Z: 10 5.731 1.742 0.406 0.417 0.778 0.444 CB 1.094 10 residues pruned to eliminate duplicates Z: 9 7.656 1.892 0.236 0.576 1.000 0.625 CB 1.075 8 residues pruned to eliminate duplicates Z: 8 3.129 1.723 0.214 0.585 0.857 0.714 CB 0.608 Z: 11 10.584 1.929 0.301 0.508 0.900 0.600 CB 1.471 9 residues pruned to eliminate duplicates Z: 7 6.812 1.901 0.264 0.554 0.833 0.500 CB 1.318 6 1.864 1.605 0.516 0.100 0.400 0.400 N 1.428 ? Z: 10 2.562 1.595 0.354 0.236 0.778 0.667 CB 0.691 Z: 7 11.293 1.833 0.247 0.874 1.000 0.833 N 1.467 7 residues pruned to eliminate duplicates Z: 6 3.952 1.682 0.758 0.107 0.800 0.400 N 1.230 Z: 6 3.525 1.673 0.238 0.519 0.800 0.400 CB 0.934 7 1.657 1.249 0.325 0.219 0.667 0.333 CB 0.852 ? Z: 8 3.428 1.272 0.466 0.369 0.857 0.429 CB 0.932 Z: 10 3.651 1.364 0.473 0.350 0.778 0.444 O 0.916 6 1.719 1.330 0.320 0.259 0.600 0.400 CB 0.961 ? Z: 11 5.010 1.646 0.269 0.351 0.800 0.400 CB 1.113 17 residues pruned to eliminate duplicates Z: 7 5.644 1.815 0.657 0.345 0.833 0.667 O 1.089 10 residues pruned to eliminate duplicates Z: 11 9.961 1.974 0.290 0.868 1.000 0.900 CB 0.905 11 residues pruned to eliminate duplicates 6 1.563 1.249 0.065 0.518 0.800 0.400 CB 0.645 ? Z: 14 6.732 1.618 0.421 0.442 0.846 0.308 CB 1.019 16 residues pruned to eliminate duplicates Z: 15 6.189 1.538 0.742 0.300 0.786 0.357 N 0.983 16 residues pruned to eliminate duplicates 6 0.509 1.300 0.578 0.483 0.400 0.400 CB 0.282 ? Z: 8 3.288 1.677 0.098 0.495 0.571 0.571 N 1.187 8 residues pruned to eliminate duplicates Z: 6 2.306 1.358 0.262 0.430 0.600 0.200 N 1.079 Z: 11 4.469 1.680 0.107 0.478 0.800 0.500 CB 0.971 11 residues pruned to eliminate duplicates Z: 8 8.351 1.456 0.637 0.630 1.000 0.714 N 1.172 Z: 10 4.243 1.649 0.053 0.712 0.889 0.667 CB 0.756 10 residues pruned to eliminate duplicates 6 1.589 1.484 0.245 0.410 0.600 0.400 CB 0.705 ? Z: 6 4.600 2.107 -0.117 0.789 1.000 0.800 CB 0.858 6 residues pruned to eliminate duplicates Z: 10 12.439 1.809 0.656 0.629 0.889 0.667 N 1.378 10 residues pruned to eliminate duplicates Z: 7 9.287 1.771 0.553 0.706 0.833 0.667 CB 1.371 Z: 8 2.199 1.351 0.380 0.396 0.857 0.429 CB 0.581 Z: 7 3.775 1.187 0.821 0.789 0.667 0.500 CB 0.830 Z: 8 4.708 1.712 0.033 0.607 0.714 0.571 CB 1.273 8 residues pruned to eliminate duplicates Z: 10 4.715 1.622 0.551 0.430 1.000 0.556 CB 0.672 Z: 11 8.154 1.792 0.232 0.744 0.900 0.600 CB 1.043 11 residues pruned to eliminate duplicates Z: 8 4.578 1.604 0.192 0.402 0.857 0.571 CB 1.171 Z: 12 5.182 1.769 0.456 0.401 0.727 0.545 CB 0.926 Z: 12 4.711 1.800 0.067 0.460 0.727 0.364 CB 1.059 Z: 10 2.573 1.639 0.386 0.164 0.556 0.111 CB 1.023 7 residues pruned to eliminate duplicates Z: 7 3.145 1.262 0.093 0.530 1.000 1.000 O 0.903 Z: 8 5.172 1.670 0.256 0.880 1.000 0.857 CB 0.675 6 residues pruned to eliminate duplicates Z: 7 2.723 1.937 0.281 0.154 1.000 0.667 CB 0.685 6 1.723 1.365 0.366 0.472 0.600 0.600 CB 0.708 ? Z: 7 3.339 1.394 0.442 0.248 0.833 0.500 O 1.088 Z: 6 2.559 1.369 0.355 0.297 0.800 0.600 O 0.967 Z: 6 3.340 1.827 0.156 0.812 1.000 0.800 CB 0.539 5 residues pruned to eliminate duplicates Z: 8 2.959 1.472 0.508 0.478 0.857 0.286 N 0.601 Z: 11 9.999 1.633 0.889 0.584 0.800 0.400 CB 1.183 12 residues pruned to eliminate duplicates Z: 6 4.955 1.557 0.359 0.728 1.000 0.600 CB 0.853 8 1.715 1.243 0.420 0.341 0.714 0.571 O 0.611 ? Using tripeptides from previous cycle as seeds Z: 7 8.524 2.021 0.417 0.417 0.833 0.500 CB 1.590 6 residues pruned to eliminate duplicates Z: 7 3.860 1.613 1.045 0.425 0.500 0.167 O 1.033 7 residues pruned to eliminate duplicates Z: 6 13.151 1.992 0.607 0.701 1.000 0.400 CB 1.529 6 residues pruned to eliminate duplicates Z: 9 8.207 1.840 0.426 0.430 0.750 0.250 CB 1.585 9 residues pruned to eliminate duplicates Z: 7 6.315 1.781 0.312 0.512 0.833 0.500 CB 1.309 7 residues pruned to eliminate duplicates Z: 11 6.226 1.727 0.425 0.449 0.700 0.600 CB 1.204 11 residues pruned to eliminate duplicates Z: 11 3.151 1.539 0.098 0.208 0.800 0.400 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 4.049 1.452 0.562 0.481 0.800 0.400 N 1.018 Z: 7 4.067 1.401 0.468 0.315 1.000 0.000 CB 0.991 6 residues pruned to eliminate duplicates Z: 7 2.526 1.545 0.150 0.312 0.667 0.333 N 1.072 7 residues pruned to eliminate duplicates Z: 10 3.953 1.680 0.349 0.293 0.667 0.333 CB 1.100 8 residues pruned to eliminate duplicates Z: 7 5.000 1.745 -0.049 0.429 1.000 0.500 CA 1.324 16 residues pruned to eliminate duplicates Z: 6 6.915 1.789 0.576 0.416 1.000 1.000 CB 1.198 5 residues pruned to eliminate duplicates Z: 10 6.181 1.780 0.210 0.376 0.778 0.444 N 1.403 13 residues pruned to eliminate duplicates Z: 10 10.128 1.663 0.553 0.518 0.889 0.556 CB 1.445 10 residues pruned to eliminate duplicates Z: 6 8.212 1.842 0.463 0.622 1.000 0.400 N 1.214 6 residues pruned to eliminate duplicates Z: 8 4.927 1.718 0.050 0.424 0.857 0.571 N 1.303 6 residues pruned to eliminate duplicates Z: 7 7.911 1.800 0.393 0.612 0.833 0.167 N 1.390 10 residues pruned to eliminate duplicates Z: 8 8.919 1.745 0.785 0.523 0.857 0.143 N 1.233 8 residues pruned to eliminate duplicates Z: 8 8.461 1.743 0.641 0.511 0.857 0.143 N 1.290 8 residues pruned to eliminate duplicates Z: 7 4.331 1.627 0.248 0.589 1.000 0.833 CB 0.800 Z: 7 3.715 1.295 0.469 0.575 1.000 0.500 CB 0.742 7 residues pruned to eliminate duplicates Z: 7 4.801 1.620 0.645 0.464 0.667 0.167 N 1.145 7 residues pruned to eliminate duplicates Z: 6 5.737 1.610 0.470 0.569 0.800 0.800 CB 1.267 Z: 6 6.440 1.483 0.717 0.766 1.000 0.600 CB 0.893 13 residues pruned to eliminate duplicates Z: 6 6.196 1.426 0.744 0.787 0.800 0.800 N 1.082 6 residues pruned to eliminate duplicates Z: 6 4.610 1.519 1.244 0.660 0.600 0.400 CB 0.869 6 residues pruned to eliminate duplicates Z: 8 6.651 1.435 0.693 0.558 0.857 0.286 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 8.276 1.760 0.722 0.543 0.833 0.500 N 1.282 7 residues pruned to eliminate duplicates Z: 8 4.966 1.829 0.344 0.535 0.714 0.714 CB 1.033 8 residues pruned to eliminate duplicates Z: 9 5.790 1.859 0.252 0.461 0.875 0.250 CB 1.045 9 residues pruned to eliminate duplicates Z: 6 3.411 1.736 0.491 0.490 0.800 0.400 CB 0.744 6 residues pruned to eliminate duplicates Z: 6 4.942 1.646 0.987 0.565 0.800 0.600 CB 0.793 Z: 8 3.648 1.474 0.620 0.788 0.857 0.714 CB 0.523 13 residues pruned to eliminate duplicates Z: 9 3.442 1.441 0.467 0.586 0.750 0.375 CB 0.706 8 residues pruned to eliminate duplicates Z: 10 6.095 1.532 0.846 0.703 0.667 0.333 CB 0.896 10 residues pruned to eliminate duplicates Z: 6 3.501 1.849 0.276 0.100 0.800 0.400 CB 1.383 Z: 7 4.240 1.423 0.212 0.470 1.000 0.500 CB 1.035 Z: 6 2.833 1.719 0.432 0.294 1.000 0.400 CB 0.648 Z: 6 5.381 1.505 0.782 0.365 1.000 0.400 N 1.038 Z: 6 3.805 1.711 -0.095 0.379 1.000 0.400 CB 1.250 Z: 8 10.905 1.885 0.597 0.625 0.857 0.571 CB 1.420 8 residues pruned to eliminate duplicates Z: 8 12.135 1.952 0.805 0.550 0.857 0.429 CB 1.446 13 residues pruned to eliminate duplicates Z: 11 17.553 1.975 0.405 0.788 1.000 0.600 CB 1.552 11 residues pruned to eliminate duplicates Z: 11 14.101 2.058 0.644 0.608 0.800 0.700 CB 1.486 11 residues pruned to eliminate duplicates Z: 11 19.578 2.045 0.627 0.827 0.800 0.500 CB 1.752 10 residues pruned to eliminate duplicates Z: 13 18.910 1.927 0.751 0.791 0.833 0.667 CB 1.504 12 residues pruned to eliminate duplicates Z: 8 15.844 2.114 0.671 0.762 0.857 0.714 CB 1.567 8 residues pruned to eliminate duplicates Z: 12 16.713 2.017 0.647 0.749 0.818 0.455 CB 1.485 12 residues pruned to eliminate duplicates Z: 13 15.640 1.945 0.689 0.632 0.750 0.417 CB 1.619 13 residues pruned to eliminate duplicates Z: 18 7.031 1.654 0.636 0.426 0.706 0.471 CB 0.964 18 residues pruned to eliminate duplicates Z: 6 4.333 1.872 0.631 0.277 0.600 0.400 CB 1.362 6 residues pruned to eliminate duplicates Z: 7 3.606 1.453 0.469 0.352 0.833 0.500 CB 0.972 6 residues pruned to eliminate duplicates Z: 7 7.017 1.711 0.420 0.431 1.000 0.500 CB 1.266 7 residues pruned to eliminate duplicates Z: 6 3.799 1.693 0.950 0.216 0.600 0.600 CB 1.198 6 residues pruned to eliminate duplicates Z: 9 10.164 1.972 0.550 0.373 0.875 0.625 N 1.539 14 residues pruned to eliminate duplicates Z: 6 8.445 1.663 0.801 0.383 1.000 0.600 N 1.427 4 residues pruned to eliminate duplicates Z: 9 7.191 1.906 0.167 0.572 1.000 0.625 O 1.066 6 residues pruned to eliminate duplicates Z: 11 10.914 1.924 0.523 0.683 0.800 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 16 12.494 2.033 0.453 0.608 0.733 0.667 CB 1.344 21 residues pruned to eliminate duplicates Z: 12 9.168 1.796 0.297 0.672 0.818 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 8 12.120 2.112 0.638 0.673 0.714 0.571 CB 1.581 8 residues pruned to eliminate duplicates Z: 9 7.795 1.980 0.169 0.611 0.750 0.500 CB 1.429 9 residues pruned to eliminate duplicates Z: 36 14.241 1.889 0.278 0.348 0.886 0.429 CB 1.327 32 residues pruned to eliminate duplicates Z: 10 9.010 1.974 0.378 0.641 0.889 0.667 CB 1.089 10 residues pruned to eliminate duplicates Z: 9 14.806 2.105 0.493 0.715 0.875 0.625 CB 1.567 9 residues pruned to eliminate duplicates Z: 20 12.333 1.949 0.365 0.537 0.842 0.579 CB 1.217 20 residues pruned to eliminate duplicates Z: 16 7.805 1.976 0.293 0.297 0.867 0.467 CB 1.142 23 residues pruned to eliminate duplicates Z: 11 9.331 2.029 0.849 0.523 0.600 0.400 N 1.281 11 residues pruned to eliminate duplicates Z: 16 7.470 2.021 0.167 0.351 0.933 0.600 CB 1.030 16 residues pruned to eliminate duplicates Z: 17 6.642 1.877 0.207 0.341 0.875 0.562 CB 0.996 16 residues pruned to eliminate duplicates Z: 6 4.926 1.574 0.682 0.277 1.000 0.800 CB 1.071 6 residues pruned to eliminate duplicates Z: 13 7.322 1.986 0.065 0.374 0.833 0.667 CB 1.374 15 residues pruned to eliminate duplicates Z: 7 4.118 1.591 0.349 0.339 0.833 0.500 N 1.120 7 residues pruned to eliminate duplicates Z: 10 5.216 1.823 0.566 0.233 0.556 0.111 N 1.495 10 residues pruned to eliminate duplicates Z: 11 9.819 1.827 0.750 0.246 0.900 0.200 CB 1.447 11 residues pruned to eliminate duplicates Z: 9 5.326 1.786 0.390 0.205 0.750 0.250 N 1.435 9 residues pruned to eliminate duplicates Z: 10 7.785 1.862 0.478 0.358 0.778 0.111 N 1.413 10 residues pruned to eliminate duplicates Z: 19 14.452 2.007 0.482 0.511 0.833 0.333 N 1.359 23 residues pruned to eliminate duplicates Z: 9 17.291 2.084 0.670 0.706 0.875 0.750 N 1.665 9 residues pruned to eliminate duplicates Z: 24 15.242 1.869 0.432 0.411 0.870 0.522 CB 1.499 21 residues pruned to eliminate duplicates Z: 9 13.840 2.048 0.264 0.813 0.875 0.500 O 1.645 9 residues pruned to eliminate duplicates Z: 23 15.408 1.809 0.563 0.433 0.909 0.409 CB 1.370 26 residues pruned to eliminate duplicates Z: 9 15.533 2.011 0.564 0.799 0.875 0.750 O 1.536 9 residues pruned to eliminate duplicates Z: 21 14.155 1.951 0.423 0.382 0.900 0.500 N 1.436 20 residues pruned to eliminate duplicates Z: 9 15.722 2.109 0.226 0.740 1.000 0.500 N 1.733 9 residues pruned to eliminate duplicates Z: 10 14.465 2.159 0.513 0.619 0.778 0.556 CB 1.696 10 residues pruned to eliminate duplicates Z: 21 13.951 1.967 0.447 0.428 0.800 0.550 N 1.476 21 residues pruned to eliminate duplicates Z: 25 12.292 1.810 0.479 0.327 0.833 0.417 N 1.360 25 residues pruned to eliminate duplicates Z: 22 16.329 1.949 0.620 0.436 0.810 0.524 N 1.490 22 residues pruned to eliminate duplicates Z: 9 4.821 2.013 0.224 0.376 0.750 0.625 CB 1.052 Z: 9 3.483 1.757 0.250 0.334 0.500 0.000 N 1.345 9 residues pruned to eliminate duplicates Z: 11 6.580 1.859 0.283 0.352 0.800 0.300 CB 1.279 11 residues pruned to eliminate duplicates Z: 12 4.825 1.795 0.305 0.303 0.818 0.455 CB 0.946 12 residues pruned to eliminate duplicates Z: 11 4.930 1.928 0.285 0.356 0.700 0.400 CB 1.050 26 residues pruned to eliminate duplicates Z: 7 5.367 1.589 0.311 0.685 0.667 0.667 CB 1.331 7 residues pruned to eliminate duplicates Z: 7 4.332 2.040 0.217 0.412 0.667 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 14 5.247 1.827 0.060 0.396 0.923 0.615 CB 0.908 17 residues pruned to eliminate duplicates Z: 7 6.846 1.397 0.449 0.678 1.000 0.833 N 1.172 8 residues pruned to eliminate duplicates Z: 10 8.442 1.466 0.720 0.684 0.889 0.444 CB 1.061 Z: 6 2.307 1.305 0.656 0.596 0.800 0.200 CB 0.544 5 residues pruned to eliminate duplicates Z: 7 4.943 1.388 1.132 0.677 0.833 0.833 N 0.695 7 residues pruned to eliminate duplicates Z: 11 2.984 1.431 0.739 0.171 0.600 0.300 N 0.942 11 residues pruned to eliminate duplicates Z: 9 5.521 1.600 0.158 0.491 0.875 0.500 CB 1.215 Z: 6 4.521 1.743 0.265 0.663 0.800 0.600 CB 0.986 6 residues pruned to eliminate duplicates Z: 7 5.417 1.645 0.379 0.596 0.833 0.333 CB 1.067 9 residues pruned to eliminate duplicates Z: 7 6.755 1.586 0.802 0.691 0.833 0.333 CB 0.972 5 residues pruned to eliminate duplicates Z: 7 5.475 1.561 0.510 0.536 0.833 0.333 N 1.098 7 residues pruned to eliminate duplicates Z: 7 8.385 1.527 0.830 0.646 1.000 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 10 10.455 1.788 0.442 0.605 0.889 0.556 N 1.376 10 residues pruned to eliminate duplicates Z: 9 7.954 1.766 0.413 0.483 0.875 0.500 N 1.311 9 residues pruned to eliminate duplicates Z: 14 7.653 1.718 0.296 0.497 0.846 0.692 CB 1.130 14 residues pruned to eliminate duplicates Z: 10 6.889 1.764 0.099 0.434 1.000 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 8 3.653 1.660 0.417 0.314 0.714 0.429 CB 1.010 Z: 10 10.655 1.585 0.554 0.809 1.000 0.778 N 1.101 18 residues pruned to eliminate duplicates Z: 11 9.625 1.663 0.324 0.639 1.000 0.500 N 1.213 11 residues pruned to eliminate duplicates Z: 14 7.680 1.636 0.547 0.418 0.769 0.462 N 1.192 14 residues pruned to eliminate duplicates Z: 13 13.868 1.639 0.461 0.854 1.000 0.833 CB 1.235 13 residues pruned to eliminate duplicates Z: 14 10.586 1.548 0.323 0.820 0.923 0.692 CB 1.176 14 residues pruned to eliminate duplicates Z: 16 12.622 1.639 0.548 0.687 1.000 0.667 CB 1.082 16 residues pruned to eliminate duplicates Z: 13 7.950 1.878 0.226 0.356 0.917 0.167 CB 1.271 19 residues pruned to eliminate duplicates Z: 8 8.024 1.494 0.701 0.518 1.000 0.714 O 1.172 8 residues pruned to eliminate duplicates Z: 13 6.290 1.830 0.503 0.239 0.833 0.333 N 1.072 13 residues pruned to eliminate duplicates Z: 17 7.257 1.821 0.307 0.298 0.750 0.188 CB 1.273 17 residues pruned to eliminate duplicates Z: 14 9.544 1.888 0.590 0.401 0.769 0.385 CB 1.272 14 residues pruned to eliminate duplicates Z: 15 7.921 1.841 0.408 0.301 0.786 0.214 CB 1.298 22 residues pruned to eliminate duplicates Z: 6 4.960 1.838 0.696 0.709 1.000 0.200 CB 0.588 6 residues pruned to eliminate duplicates Z: 16 9.342 1.853 0.350 0.474 0.733 0.333 CB 1.349 16 residues pruned to eliminate duplicates Z: 15 11.521 1.921 0.277 0.496 0.857 0.286 CB 1.470 30 residues pruned to eliminate duplicates Z: 8 8.990 2.032 0.311 0.566 0.857 0.429 CB 1.395 8 residues pruned to eliminate duplicates Z: 18 11.950 1.874 0.416 0.457 0.882 0.353 CB 1.294 18 residues pruned to eliminate duplicates Z: 16 21.086 2.211 0.360 0.709 0.933 0.667 CB 1.604 16 residues pruned to eliminate duplicates Z: 18 16.791 1.923 0.434 0.722 0.941 0.765 CB 1.285 18 residues pruned to eliminate duplicates Z: 12 11.022 2.067 0.536 0.469 0.909 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 14 23.854 2.259 0.614 0.713 0.923 0.538 N 1.620 14 residues pruned to eliminate duplicates Z: 12 20.983 2.140 0.622 0.786 0.818 0.727 CB 1.733 12 residues pruned to eliminate duplicates Z: 17 19.622 2.074 0.494 0.545 1.000 0.438 CB 1.515 17 residues pruned to eliminate duplicates Z: 19 18.116 2.104 0.386 0.685 0.944 0.444 CB 1.308 19 residues pruned to eliminate duplicates Z: 13 19.416 2.209 0.349 0.639 1.000 0.667 CB 1.651 13 residues pruned to eliminate duplicates Z: 17 23.625 2.263 0.367 0.757 1.000 0.500 CB 1.518 17 residues pruned to eliminate duplicates Z: 20 19.359 2.053 0.429 0.611 0.947 0.526 CB 1.438 26 residues pruned to eliminate duplicates Z: 14 24.225 2.057 0.599 0.828 1.000 0.769 CB 1.537 14 residues pruned to eliminate duplicates Z: 18 20.575 2.202 0.424 0.678 0.882 0.471 CB 1.530 18 residues pruned to eliminate duplicates Z: 17 14.878 1.817 0.589 0.772 0.812 0.562 CB 1.247 15 residues pruned to eliminate duplicates Z: 16 15.175 1.928 0.479 0.750 0.800 0.467 CB 1.375 17 residues pruned to eliminate duplicates Z: 10 11.880 1.967 0.408 0.644 0.778 0.444 O 1.606 10 residues pruned to eliminate duplicates Z: 12 12.013 1.954 0.388 0.410 0.909 0.455 CB 1.614 11 residues pruned to eliminate duplicates Z: 12 11.997 1.815 0.327 0.772 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 11 11.853 1.983 0.494 0.492 0.800 0.500 O 1.593 11 residues pruned to eliminate duplicates Z: 17 14.056 1.824 0.482 0.471 0.938 0.438 N 1.428 13 residues pruned to eliminate duplicates Z: 12 14.350 1.913 0.343 0.736 1.000 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 15 15.161 1.819 0.633 0.445 0.929 0.429 CB 1.555 15 residues pruned to eliminate duplicates Z: 13 11.933 1.917 0.545 0.483 0.833 0.583 N 1.421 13 residues pruned to eliminate duplicates Z: 12 13.515 1.991 0.318 0.504 0.909 0.455 CB 1.701 12 residues pruned to eliminate duplicates Z: 14 11.087 1.897 0.222 0.497 0.846 0.538 CB 1.573 14 residues pruned to eliminate duplicates Z: 18 12.865 1.850 0.406 0.450 0.882 0.588 CB 1.431 16 residues pruned to eliminate duplicates Z: 6 3.290 1.562 0.730 0.266 0.800 0.600 CB 0.888 6 residues pruned to eliminate duplicates Z: 23 14.461 1.819 0.440 0.492 0.864 0.409 CB 1.374 20 residues pruned to eliminate duplicates Z: 6 4.335 1.555 0.778 0.259 0.800 0.400 CB 1.156 6 residues pruned to eliminate duplicates Z: 7 10.220 1.932 0.341 0.541 1.000 0.333 CB 1.546 9 residues pruned to eliminate duplicates Z: 8 6.447 1.687 0.487 0.735 0.714 0.286 CB 1.101 Z: 6 7.915 2.141 -0.008 0.808 0.800 0.600 CB 1.593 7 residues pruned to eliminate duplicates Z: 7 6.833 2.017 0.154 0.474 0.833 0.500 CB 1.477 14 residues pruned to eliminate duplicates Z: 8 6.701 1.846 0.424 0.498 0.714 0.429 CB 1.351 Z: 11 5.614 1.530 0.068 0.636 0.800 0.400 CB 1.196 9 residues pruned to eliminate duplicates Z: 8 4.979 1.566 -0.099 0.884 1.000 1.000 CB 0.965 8 residues pruned to eliminate duplicates Z: 10 5.886 1.622 0.147 0.545 1.000 0.444 CB 1.009 16 residues pruned to eliminate duplicates Z: 9 7.306 1.655 0.274 0.710 1.000 0.500 CB 1.013 9 residues pruned to eliminate duplicates Z: 9 4.746 1.582 0.343 0.712 0.875 0.375 CB 0.745 9 residues pruned to eliminate duplicates Z: 10 5.940 1.813 0.359 0.579 1.000 0.222 CB 0.745 10 residues pruned to eliminate duplicates Z: 11 5.900 1.603 0.163 0.696 0.900 0.400 CB 0.930 11 residues pruned to eliminate duplicates Z: 9 5.989 1.708 0.493 0.528 0.750 0.500 CB 1.077 9 residues pruned to eliminate duplicates Z: 8 8.408 1.716 0.546 0.477 0.857 0.286 N 1.430 Z: 8 4.300 1.578 0.442 0.538 0.714 0.429 CB 0.963 8 residues pruned to eliminate duplicates Z: 8 9.374 1.866 0.607 0.525 0.714 0.143 CB 1.613 9 residues pruned to eliminate duplicates Z: 9 14.091 1.778 0.703 0.630 1.000 0.500 CB 1.456 13 residues pruned to eliminate duplicates Z: 7 5.970 1.429 0.864 0.728 0.833 0.667 O 0.894 Z: 9 5.781 1.426 0.590 0.583 0.875 0.500 N 0.951 9 residues pruned to eliminate duplicates Z: 7 7.326 1.601 0.884 0.824 0.667 0.667 N 1.124 7 residues pruned to eliminate duplicates Z: 7 10.945 1.646 0.994 0.834 0.833 0.500 N 1.225 8 residues pruned to eliminate duplicates Z: 9 8.872 1.356 0.714 0.670 1.000 0.375 CB 1.154 9 residues pruned to eliminate duplicates Z: 8 2.817 1.584 -0.050 0.363 0.857 0.571 CB 0.957 7 residues pruned to eliminate duplicates Z: 6 3.604 1.668 0.230 0.228 1.000 0.200 CB 1.080 6 residues pruned to eliminate duplicates Z: 7 5.749 1.777 0.447 0.320 1.000 0.500 CB 1.113 7 residues pruned to eliminate duplicates Z: 10 5.134 1.653 0.690 0.056 0.778 0.222 O 1.418 12 residues pruned to eliminate duplicates Z: 6 3.830 1.770 0.434 0.508 0.600 0.400 CB 1.115 6 residues pruned to eliminate duplicates Z: 19 7.914 1.727 0.437 0.263 0.833 0.222 CB 1.182 32 residues pruned to eliminate duplicates Z: 10 9.200 1.585 0.526 0.582 0.889 0.556 N 1.318 10 residues pruned to eliminate duplicates Z: 13 8.956 1.760 0.368 0.410 1.000 0.500 CB 1.180 13 residues pruned to eliminate duplicates Z: 19 6.530 1.636 0.270 0.359 0.722 0.500 CB 1.194 19 residues pruned to eliminate duplicates Z: 11 8.592 1.828 0.267 0.515 0.900 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 8 9.483 1.816 0.653 0.313 1.000 0.714 CB 1.468 8 residues pruned to eliminate duplicates Z: 14 9.600 1.839 0.494 0.610 0.769 0.385 CB 1.135 14 residues pruned to eliminate duplicates Z: 12 10.871 1.883 0.369 0.724 0.909 0.636 CB 1.143 12 residues pruned to eliminate duplicates Z: 29 17.215 1.842 0.505 0.593 0.929 0.500 CB 1.156 29 residues pruned to eliminate duplicates Z: 13 11.329 1.943 0.212 0.881 0.917 0.833 CB 1.097 13 residues pruned to eliminate duplicates Z: 17 11.810 1.790 0.191 0.748 0.938 0.688 CB 1.184 17 residues pruned to eliminate duplicates Z: 8 7.844 1.878 0.724 0.576 0.714 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 12 8.829 1.867 0.416 0.614 0.727 0.455 CB 1.243 12 residues pruned to eliminate duplicates Z: 17 11.770 1.806 0.450 0.589 0.875 0.562 CB 1.179 17 residues pruned to eliminate duplicates Z: 16 12.526 1.932 0.422 0.560 0.867 0.600 CB 1.282 16 residues pruned to eliminate duplicates Z: 6 7.929 1.829 0.644 0.821 0.800 0.800 CB 1.116 Z: 13 13.649 1.901 0.462 0.667 0.917 0.750 CB 1.325 19 residues pruned to eliminate duplicates Z: 13 14.400 2.052 0.349 0.605 0.917 0.500 CB 1.483 13 residues pruned to eliminate duplicates Z: 14 16.704 2.011 0.529 0.647 0.923 0.615 CB 1.424 14 residues pruned to eliminate duplicates Z: 16 15.361 1.902 0.553 0.574 0.867 0.467 CB 1.443 16 residues pruned to eliminate duplicates Z: 14 16.019 2.011 0.476 0.583 0.923 0.692 CB 1.498 14 residues pruned to eliminate duplicates Z: 15 15.548 1.950 0.471 0.673 0.929 0.643 CB 1.329 15 residues pruned to eliminate duplicates Z: 15 15.348 1.975 0.394 0.613 1.000 0.500 CB 1.338 15 residues pruned to eliminate duplicates Z: 13 14.053 1.841 0.689 0.598 0.917 0.667 CB 1.296 13 residues pruned to eliminate duplicates Z: 17 15.347 1.889 0.432 0.590 0.938 0.562 CB 1.388 17 residues pruned to eliminate duplicates Z: 17 14.348 1.848 0.584 0.612 0.875 0.688 CB 1.260 Z: 6 8.225 1.930 0.778 0.445 0.800 0.800 O 1.419 Z: 14 21.994 2.143 0.514 0.889 0.923 0.769 CB 1.465 14 residues pruned to eliminate duplicates Z: 22 19.572 2.075 0.632 0.594 0.857 0.619 CB 1.345 33 residues pruned to eliminate duplicates Z: 12 22.069 2.115 0.511 0.833 1.000 0.636 CB 1.562 12 residues pruned to eliminate duplicates Z: 14 26.760 2.197 0.604 0.836 1.000 0.846 CB 1.577 14 residues pruned to eliminate duplicates Z: 22 16.682 2.119 0.392 0.627 0.810 0.619 CB 1.353 22 residues pruned to eliminate duplicates Z: 11 13.943 2.167 0.283 0.783 0.900 0.800 CB 1.374 11 residues pruned to eliminate duplicates Z: 20 18.736 2.158 0.412 0.622 0.895 0.632 CB 1.405 20 residues pruned to eliminate duplicates Z: 17 24.826 2.272 0.525 0.742 0.938 0.562 CB 1.539 17 residues pruned to eliminate duplicates Z: 11 19.439 2.066 0.722 0.775 0.900 0.700 CB 1.506 11 residues pruned to eliminate duplicates Z: 18 24.149 2.232 0.609 0.707 0.882 0.471 CB 1.531 18 residues pruned to eliminate duplicates Z: 17 17.931 2.088 0.636 0.537 0.812 0.562 N 1.557 17 residues pruned to eliminate duplicates Z: 10 6.626 1.821 0.404 0.311 0.889 0.222 CB 1.198 12 residues pruned to eliminate duplicates Z: 16 22.602 2.055 0.795 0.735 1.000 0.800 CB 1.281 16 residues pruned to eliminate duplicates Z: 17 17.065 2.067 0.582 0.602 0.875 0.438 CB 1.353 17 residues pruned to eliminate duplicates Z: 12 9.012 2.006 0.516 0.465 0.727 0.273 N 1.273 12 residues pruned to eliminate duplicates Z: 14 9.037 2.114 0.202 0.425 0.846 0.231 CB 1.261 14 residues pruned to eliminate duplicates Z: 20 8.202 1.989 0.404 0.366 0.684 0.263 CB 1.137 32 residues pruned to eliminate duplicates 6 1.620 1.731 0.035 0.455 0.400 0.400 O 1.059 ? Z: 6 3.860 1.785 0.681 0.234 0.800 0.400 CB 0.980 Z: 6 4.712 1.868 0.725 0.320 0.600 0.200 CB 1.329 6 residues pruned to eliminate duplicates Z: 9 7.204 2.036 0.273 0.508 0.875 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 8 7.358 2.067 0.388 0.583 1.000 0.571 CB 0.895 8 residues pruned to eliminate duplicates Z: 8 6.915 2.072 0.312 0.582 1.000 0.429 CB 0.888 8 residues pruned to eliminate duplicates Z: 9 6.627 1.997 0.355 0.567 0.875 0.625 CB 0.928 9 residues pruned to eliminate duplicates Z: 9 7.337 1.887 0.527 0.531 0.875 0.500 CB 0.998 9 residues pruned to eliminate duplicates Z: 10 5.485 1.412 0.310 0.534 1.000 0.444 CB 0.956 6 residues pruned to eliminate duplicates Z: 10 6.296 1.676 0.110 0.776 0.889 0.556 CB 0.995 10 residues pruned to eliminate duplicates Z: 10 8.496 2.035 0.100 0.670 1.000 0.556 CB 1.082 9 residues pruned to eliminate duplicates Z: 9 10.142 1.908 0.458 0.848 0.875 0.625 CB 1.093 9 residues pruned to eliminate duplicates Z: 12 10.847 2.011 0.285 0.603 1.000 0.364 CB 1.147 11 residues pruned to eliminate duplicates Z: 10 8.912 1.889 0.216 0.806 0.889 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 10 7.588 1.998 0.430 0.571 0.778 0.556 CB 1.063 10 residues pruned to eliminate duplicates Z: 12 10.868 2.010 0.294 0.574 0.818 0.545 CB 1.433 9 residues pruned to eliminate duplicates Z: 12 10.935 1.857 0.556 0.676 0.909 0.636 CB 1.067 12 residues pruned to eliminate duplicates Z: 19 14.078 1.867 0.412 0.558 0.889 0.611 CB 1.339 14 residues pruned to eliminate duplicates Z: 7 3.038 1.680 0.330 0.186 0.667 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 18 8.984 1.792 0.194 0.514 0.882 0.353 CB 1.138 18 residues pruned to eliminate duplicates Z: 17 11.852 1.854 0.366 0.586 0.875 0.438 CB 1.231 18 residues pruned to eliminate duplicates 429 residues left after pruning, divided into chains as follows: A: 13 B: 7 C: 6 D: 11 E: 6 F: 9 G: 13 H: 6 I: 9 J: 10 K: 7 L: 7 M: 6 N: 9 O: 8 P: 6 Q: 6 R: 12 S: 36 T: 22 U: 6 V: 9 W: 13 X: 18 Y: 19 Z: 20 Z: 11 Z: 9 Z: 7 Z: 6 Z: 28 Z: 10 Z: 19 Z: 45 CC for partial structure against native data = 16.21 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.498, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.569, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.744 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 923 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.843 2.010 0.358 0.468 0.875 0.625 CB 1.351 B: 6 4.834 2.181 0.190 0.401 0.800 0.800 CB 1.155 C: 8 4.621 1.992 0.110 0.527 1.000 0.714 CB 0.769 8 residues pruned to eliminate duplicates D: 7 7.664 2.049 0.038 0.617 0.833 0.500 CB 1.580 5 residues pruned to eliminate duplicates E: 12 15.786 1.754 0.469 0.792 1.000 0.727 CB 1.430 F: 10 12.885 1.980 0.454 0.825 1.000 0.778 CB 1.126 G: 11 8.729 1.889 0.320 0.537 0.800 0.500 CB 1.333 H: 14 20.935 1.975 0.741 0.795 0.846 0.615 O 1.541 I: 13 7.237 1.622 0.096 0.828 1.000 0.583 CB 0.885 J: 14 15.760 1.870 0.552 0.699 0.923 0.615 CB 1.362 K: 16 25.813 2.254 0.559 0.767 1.000 0.667 CB 1.497 14 residues pruned to eliminate duplicates L: 12 18.638 2.165 0.512 0.859 0.909 0.909 CB 1.390 M: 10 12.879 1.978 0.145 0.714 1.000 0.556 CB 1.562 9 residues pruned to eliminate duplicates N: 8 4.682 1.742 0.459 0.346 0.571 0.429 CB 1.440 O: 7 7.468 1.982 0.687 0.683 1.000 0.500 CB 0.770 P: 11 7.138 1.984 -0.015 0.726 0.800 0.600 CB 1.178 11 residues pruned to eliminate duplicates Q: 9 15.343 2.071 0.668 0.845 1.000 0.750 CB 1.167 R: 12 7.119 1.866 0.145 0.549 0.727 0.364 CB 1.317 9 residues pruned to eliminate duplicates S: 8 8.038 1.794 0.267 0.578 1.000 0.571 CB 1.240 8 residues pruned to eliminate duplicates T: 12 10.812 2.130 0.610 0.425 0.818 0.364 CB 1.256 12 residues pruned to eliminate duplicates U: 10 4.096 1.617 0.377 0.308 0.667 0.444 CB 1.137 7 residues pruned to eliminate duplicates V: 12 27.700 2.199 0.805 0.805 1.000 0.727 CB 1.611 13 residues pruned to eliminate duplicates W: 7 2.836 1.793 0.276 0.244 0.500 0.333 O 1.359 X: 14 18.329 2.120 0.458 0.897 0.923 0.846 CB 1.275 13 residues pruned to eliminate duplicates Y: 8 9.693 1.864 0.387 0.583 1.000 0.714 CB 1.309 Z: 13 12.648 2.080 0.457 0.865 1.000 0.500 CB 0.882 Z: 14 4.794 1.834 0.398 0.155 0.692 0.231 CB 1.144 Z: 15 21.167 2.165 0.504 0.754 0.929 0.429 CB 1.492 15 residues pruned to eliminate duplicates Z: 13 25.573 2.128 0.756 0.907 1.000 0.750 CB 1.404 12 residues pruned to eliminate duplicates Z: 11 5.831 1.829 0.241 0.364 0.800 0.400 N 1.176 Z: 15 22.363 2.054 0.659 0.887 1.000 0.714 CB 1.264 14 residues pruned to eliminate duplicates Z: 13 16.726 2.141 0.334 0.912 1.000 0.917 CB 1.197 13 residues pruned to eliminate duplicates Z: 8 3.417 1.939 0.021 0.305 0.714 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 13 12.688 2.006 0.504 0.866 1.000 0.583 CB 0.889 12 residues pruned to eliminate duplicates Z: 7 5.422 1.905 0.082 0.816 0.833 0.833 CB 0.979 Z: 7 2.460 1.615 0.368 0.757 0.833 0.667 CB 0.434 7 residues pruned to eliminate duplicates Z: 8 8.367 1.613 0.668 0.623 0.857 0.714 N 1.221 Z: 17 21.553 1.987 0.570 0.813 1.000 0.625 CB 1.315 17 residues pruned to eliminate duplicates Z: 7 4.391 1.954 -0.053 0.621 1.000 0.333 CB 0.864 Z: 9 9.653 2.001 0.508 0.776 0.750 0.625 N 1.181 9 residues pruned to eliminate duplicates Z: 11 5.315 1.679 0.339 0.273 0.800 0.300 N 1.208 Z: 7 8.780 2.081 0.803 0.554 1.000 0.667 CB 0.906 7 residues pruned to eliminate duplicates Z: 6 3.600 2.018 0.627 0.296 0.600 0.600 CB 1.027 6 residues pruned to eliminate duplicates Z: 9 7.277 1.839 0.192 0.488 0.875 0.625 CB 1.358 Z: 7 3.275 1.590 1.236 0.326 0.667 0.500 CB 0.683 Z: 8 4.145 1.718 -0.063 0.465 0.857 0.429 CB 1.177 Z: 8 6.796 1.723 0.030 0.652 1.000 0.286 N 1.256 Z: 13 13.209 1.819 0.449 0.782 1.000 0.750 CB 1.128 13 residues pruned to eliminate duplicates Z: 6 3.270 1.920 0.026 0.714 0.800 0.600 CB 0.764 Z: 7 5.505 1.796 0.323 0.542 0.833 0.667 CB 1.089 Z: 12 9.909 1.972 0.324 0.525 0.818 0.636 CB 1.364 Z: 6 3.422 1.865 -0.082 0.815 1.000 0.400 CB 0.679 6 residues pruned to eliminate duplicates Z: 9 9.108 2.040 0.551 0.862 1.000 0.625 CB 0.747 Z: 8 3.295 1.579 0.009 0.449 0.857 0.571 CB 0.961 6 residues pruned to eliminate duplicates Z: 6 4.924 1.863 -0.047 0.672 1.000 0.600 CB 1.058 Z: 14 19.341 1.761 0.676 0.837 0.923 0.692 CB 1.472 14 residues pruned to eliminate duplicates Z: 9 2.679 1.861 -0.380 0.461 0.875 0.625 CB 0.977 9 residues pruned to eliminate duplicates Z: 6 6.891 2.037 0.309 0.632 1.000 0.400 CB 1.021 Z: 9 9.433 1.757 0.349 0.587 1.000 0.375 N 1.293 Z: 7 3.598 1.807 0.515 0.267 0.667 0.333 CB 1.050 Z: 10 12.628 1.811 0.390 0.860 0.889 0.556 N 1.382 Z: 7 7.155 1.889 0.137 0.728 0.833 0.833 N 1.328 7 residues pruned to eliminate duplicates Z: 9 12.818 1.899 0.208 0.832 1.000 0.875 N 1.483 10 residues pruned to eliminate duplicates Z: 9 4.688 1.605 0.542 0.389 0.750 0.500 CB 1.005 Z: 11 12.303 2.092 0.620 0.825 0.900 0.700 CB 0.963 9 residues pruned to eliminate duplicates Z: 6 4.082 1.932 0.296 0.610 0.800 0.400 CB 0.822 Z: 17 13.132 1.978 0.496 0.577 0.812 0.375 CB 1.268 17 residues pruned to eliminate duplicates Z: 6 6.838 1.833 0.344 0.650 0.800 0.600 CB 1.349 Z: 6 2.908 1.581 0.102 0.300 0.800 0.400 CB 1.166 Z: 6 3.339 1.906 0.123 0.463 0.600 0.600 CB 1.207 Z: 6 6.050 1.818 0.605 0.299 0.800 0.600 CB 1.450 Z: 9 3.285 1.749 0.144 0.249 0.625 0.250 N 1.241 Z: 6 6.534 1.744 0.593 0.637 0.800 0.600 N 1.156 Z: 6 3.974 1.950 0.265 0.602 0.800 0.800 CB 0.817 Z: 10 4.770 1.838 0.508 0.328 0.778 0.667 CB 0.891 7 0.811 1.686 1.020 0.764 1.000 0.833 CB 0.077 ? Z: 6 5.571 1.932 0.224 0.637 0.600 0.600 CB 1.544 Z: 8 8.734 1.858 0.264 0.718 0.857 0.714 CB 1.347 Z: 6 4.073 1.641 0.473 0.553 0.600 0.400 CB 1.193 6 residues pruned to eliminate duplicates Z: 8 5.435 2.056 -0.002 0.558 0.857 0.571 CB 1.103 8 residues pruned to eliminate duplicates Z: 6 7.570 1.894 -0.032 0.766 1.000 0.800 CB 1.459 Z: 14 12.318 1.824 0.177 0.762 0.923 0.538 O 1.366 14 residues pruned to eliminate duplicates Z: 8 7.186 1.921 0.383 0.613 0.857 0.429 CB 1.072 Z: 7 5.640 1.869 0.010 0.505 0.833 0.500 O 1.457 7 residues pruned to eliminate duplicates Z: 10 6.481 1.891 0.213 0.385 0.889 0.333 CB 1.197 Z: 11 9.370 1.947 0.149 0.539 1.000 0.600 CB 1.274 11 residues pruned to eliminate duplicates Z: 12 16.379 2.102 0.514 0.824 1.000 0.818 CB 1.173 12 residues pruned to eliminate duplicates Z: 6 10.382 1.908 0.370 0.884 1.000 0.800 CB 1.284 Z: 7 3.884 1.671 0.391 0.327 0.667 0.500 CB 1.237 Z: 11 5.571 1.795 0.405 0.402 0.700 0.200 N 1.107 Z: 14 17.658 2.110 0.388 0.563 0.923 0.538 CB 1.706 16 residues pruned to eliminate duplicates Z: 11 6.033 1.794 0.293 0.778 0.800 0.600 CB 0.804 Z: 8 3.946 1.946 0.084 0.411 0.714 0.286 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 6.584 1.827 0.449 0.520 0.800 0.600 O 1.363 7 1.778 1.781 -0.023 0.507 0.833 0.167 CB 0.497 ? Z: 6 12.449 1.965 0.634 0.740 1.000 0.600 CB 1.399 16 residues pruned to eliminate duplicates Z: 7 4.798 1.573 0.246 0.446 0.833 0.500 N 1.268 Z: 13 10.665 1.840 0.482 0.466 0.833 0.583 CB 1.402 12 residues pruned to eliminate duplicates Z: 12 6.333 1.797 0.539 0.735 0.909 0.545 CB 0.615 Z: 10 5.165 1.623 0.334 0.415 0.778 0.556 CB 1.117 9 residues pruned to eliminate duplicates Z: 10 9.355 1.876 0.267 0.532 1.000 0.667 CB 1.271 11 residues pruned to eliminate duplicates Z: 8 7.552 1.856 0.427 0.546 0.714 0.571 CB 1.444 9 residues pruned to eliminate duplicates Z: 10 6.251 1.900 0.232 0.841 0.889 0.778 CB 0.747 Z: 7 2.112 1.664 -0.402 0.253 1.000 0.667 CB 1.151 8 residues pruned to eliminate duplicates Z: 13 7.594 1.797 0.471 0.381 0.917 0.583 CB 1.027 Z: 7 2.579 1.579 0.426 0.322 0.667 0.333 CB 0.853 Z: 9 3.253 1.825 -0.193 0.415 0.875 0.750 CB 0.975 9 residues pruned to eliminate duplicates Z: 8 7.797 1.771 0.415 0.562 1.000 0.286 CB 1.107 Z: 26 13.924 1.876 0.319 0.512 0.880 0.560 CB 1.263 27 residues pruned to eliminate duplicates Z: 18 19.046 2.117 0.436 0.693 0.941 0.647 CB 1.353 18 residues pruned to eliminate duplicates Z: 7 6.111 1.925 0.198 0.506 0.833 0.833 CB 1.290 Z: 16 23.246 2.140 0.560 0.844 0.933 0.867 CB 1.434 16 residues pruned to eliminate duplicates Z: 8 5.352 1.680 0.606 0.864 0.857 0.571 CB 0.641 Z: 26 10.563 1.936 0.275 0.551 0.720 0.320 CB 1.131 26 residues pruned to eliminate duplicates Z: 9 9.149 1.937 0.391 0.769 0.875 0.875 CB 1.082 8 residues pruned to eliminate duplicates Z: 11 5.927 1.855 0.498 0.317 0.700 0.200 CB 1.179 3 residues pruned to eliminate duplicates Z: 11 12.908 2.004 0.455 0.696 0.800 0.500 CB 1.463 11 residues pruned to eliminate duplicates Z: 6 5.879 1.934 0.297 0.510 0.800 0.600 CB 1.297 Z: 7 6.155 1.802 0.252 0.753 1.000 0.667 CB 0.889 Z: 7 11.345 1.652 0.988 0.624 1.000 0.500 CB 1.254 Z: 6 4.050 1.371 0.145 0.539 1.000 0.600 O 1.111 Z: 6 2.951 1.524 0.500 0.535 0.600 0.400 CB 0.930 Z: 6 8.534 1.845 0.416 0.709 1.000 0.400 N 1.208 7 residues pruned to eliminate duplicates Z: 8 6.896 2.082 0.607 0.775 0.857 0.714 CB 0.713 Z: 8 3.389 1.576 0.378 0.262 0.714 0.286 CB 1.083 Z: 8 4.801 1.571 0.250 0.539 0.857 0.571 CB 1.038 Z: 18 9.030 1.909 0.703 0.464 0.706 0.471 CB 0.990 32 residues pruned to eliminate duplicates Z: 15 13.685 1.804 0.318 0.871 0.929 0.786 CB 1.208 16 residues pruned to eliminate duplicates Z: 10 11.810 2.079 -0.056 0.901 1.000 1.000 CB 1.432 10 residues pruned to eliminate duplicates Z: 13 16.029 1.761 0.425 0.888 1.000 0.833 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 11.185 1.945 0.493 0.554 0.889 0.222 CB 1.371 10 residues pruned to eliminate duplicates Z: 13 4.775 1.496 0.338 0.436 0.750 0.500 CB 0.981 6 residues pruned to eliminate duplicates 6 1.909 1.486 0.358 0.441 0.600 0.400 CB 0.749 ? Z: 14 18.693 1.992 0.759 0.864 1.000 0.846 CB 1.085 14 residues pruned to eliminate duplicates 6 1.536 1.387 0.047 0.428 0.600 0.400 N 0.849 ? Z: 6 2.151 1.713 0.029 0.308 0.600 0.400 CB 1.124 6 residues pruned to eliminate duplicates Z: 8 2.515 1.749 0.041 0.297 0.714 0.286 CB 0.917 8 residues pruned to eliminate duplicates Z: 6 6.389 1.820 -0.011 0.792 0.800 0.600 N 1.536 6 residues pruned to eliminate duplicates Z: 7 4.211 1.897 -0.009 0.612 1.000 0.500 CB 0.822 Z: 7 3.373 1.682 0.003 0.547 0.667 0.333 N 1.169 Z: 14 6.405 1.804 -0.126 0.748 0.846 0.692 CB 1.067 14 residues pruned to eliminate duplicates Z: 7 4.395 1.692 0.313 0.338 0.833 0.667 CB 1.157 Z: 6 3.731 2.117 0.416 0.344 0.600 0.600 CB 1.099 Z: 6 2.083 1.586 0.481 0.294 0.600 0.400 CB 0.833 Z: 6 3.356 1.495 0.581 0.270 0.800 0.400 CB 1.030 Z: 7 3.120 1.282 0.817 0.361 0.667 0.167 CB 0.952 6 residues pruned to eliminate duplicates Z: 10 9.581 1.674 0.700 0.822 0.889 0.556 CB 0.955 9 residues pruned to eliminate duplicates Z: 8 9.805 1.963 0.563 0.504 1.000 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 12 6.570 1.771 0.280 0.313 0.727 0.364 O 1.479 Z: 11 8.982 1.811 0.413 0.480 0.800 0.400 CB 1.415 Z: 12 10.625 1.919 0.360 0.477 0.909 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 10 10.529 1.870 0.747 0.564 0.778 0.333 CB 1.299 8 residues pruned to eliminate duplicates Z: 11 14.674 2.162 0.325 0.867 1.000 1.000 CB 1.185 12 residues pruned to eliminate duplicates Z: 18 10.663 1.811 0.308 0.316 0.882 0.353 N 1.517 12 residues pruned to eliminate duplicates Z: 7 2.458 1.729 -0.060 0.337 0.833 0.500 CB 0.885 Z: 13 6.049 1.752 0.545 0.271 0.667 0.500 N 1.255 Z: 6 2.366 1.364 0.604 0.319 0.600 0.400 CB 0.984 Z: 6 7.642 1.606 0.576 0.849 1.000 0.800 CB 1.001 6 0.701 1.450 0.450 0.319 0.400 0.400 CB 0.455 ? Z: 11 6.021 1.706 0.420 0.442 0.700 0.300 N 1.192 11 residues pruned to eliminate duplicates Z: 8 3.980 1.524 0.430 0.436 0.857 0.571 CB 0.860 6 residues pruned to eliminate duplicates Z: 12 8.616 2.084 0.399 0.902 1.000 1.000 CB 0.636 9 residues pruned to eliminate duplicates Z: 13 16.757 1.954 0.724 0.866 1.000 0.833 CB 1.051 13 residues pruned to eliminate duplicates Z: 8 3.214 1.236 0.330 0.437 0.857 0.429 CB 0.920 Z: 8 5.947 1.639 0.447 0.635 0.714 0.571 CB 1.169 8 residues pruned to eliminate duplicates Z: 10 5.169 1.683 0.675 0.403 0.889 0.556 CB 0.761 11 residues pruned to eliminate duplicates Z: 7 3.326 1.587 0.959 0.235 0.500 0.167 CB 1.188 Z: 14 6.792 1.816 0.472 0.394 0.692 0.538 CB 1.138 12 residues pruned to eliminate duplicates Z: 12 6.312 1.570 0.396 0.303 0.909 0.273 N 1.189 7 residues pruned to eliminate duplicates Z: 10 9.950 1.839 0.397 0.529 0.889 0.556 CB 1.412 10 residues pruned to eliminate duplicates Z: 10 5.495 1.517 0.263 0.420 0.889 0.444 CB 1.169 Z: 8 5.565 1.701 0.319 0.475 0.857 0.857 CB 1.121 8 residues pruned to eliminate duplicates Z: 7 3.396 1.463 0.465 0.335 0.667 0.667 N 1.162 Z: 9 3.307 1.534 0.339 0.255 0.750 0.500 CB 1.004 Z: 6 2.289 1.491 0.629 0.692 1.000 0.600 CB 0.353 Z: 8 12.173 1.847 0.644 0.801 0.857 0.857 N 1.359 8 residues pruned to eliminate duplicates Z: 11 6.214 1.889 0.144 0.285 0.800 0.300 CB 1.448 11 residues pruned to eliminate duplicates Z: 7 2.495 1.568 0.317 0.215 0.667 0.167 CB 1.035 Z: 6 11.569 1.894 0.645 0.450 1.000 0.400 CB 1.747 Z: 12 5.636 1.822 0.206 0.543 0.727 0.545 CB 1.019 8 residues pruned to eliminate duplicates Z: 10 7.682 1.719 0.450 0.579 1.000 0.778 CB 0.952 Z: 7 7.573 1.847 0.206 0.640 0.833 0.833 N 1.461 7 residues pruned to eliminate duplicates Z: 12 8.996 1.768 0.542 0.397 0.818 0.455 CB 1.355 12 residues pruned to eliminate duplicates Z: 6 3.245 1.329 0.655 0.306 0.800 0.600 N 1.024 Z: 8 16.780 2.040 0.667 0.706 1.000 0.714 CB 1.547 8 residues pruned to eliminate duplicates 8 1.819 1.210 0.038 0.350 0.857 0.571 O 0.751 ? Z: 6 7.060 1.845 0.155 0.853 0.800 0.800 N 1.369 6 residues pruned to eliminate duplicates Z: 9 8.600 1.429 0.718 0.697 1.000 0.500 N 1.035 6 residues pruned to eliminate duplicates Z: 7 5.037 1.698 0.124 0.580 0.833 0.500 CB 1.198 Z: 15 7.085 2.096 0.334 0.806 0.929 0.857 CB 0.558 15 residues pruned to eliminate duplicates Z: 6 8.819 1.740 1.217 0.390 0.800 0.800 N 1.435 6 1.259 1.664 0.687 0.238 0.200 0.000 CB 1.359 ? Z: 10 14.907 2.061 0.602 0.618 0.889 0.556 N 1.515 9 residues pruned to eliminate duplicates Z: 6 2.232 1.716 0.251 0.398 0.600 0.600 CB 0.863 Z: 6 3.298 1.424 0.381 0.594 0.600 0.600 C 1.142 Z: 18 7.840 1.633 0.363 0.503 0.706 0.471 CB 1.206 24 residues pruned to eliminate duplicates Z: 6 5.406 1.696 -0.136 0.811 1.000 0.800 CB 1.259 6 residues pruned to eliminate duplicates Z: 6 2.577 1.308 0.227 0.619 0.600 0.400 CB 1.070 Z: 6 4.735 2.018 -0.077 0.432 1.000 0.800 CB 1.219 6 residues pruned to eliminate duplicates Z: 6 7.105 1.820 0.226 0.624 0.800 0.800 CB 1.583 Z: 7 2.284 1.984 -0.098 0.533 0.833 0.333 CB 0.605 7 residues pruned to eliminate duplicates Z: 13 13.974 1.799 0.572 0.655 0.917 0.667 CB 1.347 15 residues pruned to eliminate duplicates Z: 12 14.004 1.743 0.724 0.868 0.909 0.636 N 1.130 12 residues pruned to eliminate duplicates Z: 11 5.117 1.719 0.196 0.331 0.700 0.500 N 1.353 6 1.770 1.325 0.091 0.298 0.800 0.400 CB 0.857 ? Z: 7 2.674 1.460 0.148 0.385 0.833 0.333 CB 0.883 Z: 8 2.320 1.595 0.484 0.425 0.714 0.571 CB 0.561 Z: 6 4.730 1.479 0.263 0.825 1.000 1.000 CB 0.855 Z: 7 4.576 1.582 0.316 0.617 0.833 0.667 CB 0.964 Z: 6 3.162 2.015 0.149 0.258 0.600 0.600 CB 1.343 Z: 6 2.778 1.561 0.028 0.268 0.800 0.200 N 1.260 Z: 6 2.132 1.671 0.367 0.611 0.800 0.800 CB 0.470 6 residues pruned to eliminate duplicates Z: 6 3.821 1.379 0.347 0.771 1.000 0.600 CA 0.724 Z: 7 2.880 1.495 0.745 0.491 0.667 0.500 CB 0.682 Z: 8 7.634 1.725 0.735 0.591 0.714 0.571 CB 1.237 Z: 12 11.848 2.040 0.597 0.886 1.000 0.727 CB 0.791 13 residues pruned to eliminate duplicates Z: 7 5.234 1.217 0.789 0.788 1.000 0.667 O 0.762 Z: 11 13.048 1.850 0.409 0.805 0.900 0.500 O 1.349 11 residues pruned to eliminate duplicates Z: 7 4.441 1.842 -0.157 0.538 1.000 0.500 CB 1.125 Z: 12 4.832 1.642 0.253 0.289 0.818 0.364 CB 1.096 12 residues pruned to eliminate duplicates Z: 13 6.776 1.699 0.444 0.379 0.750 0.417 CB 1.210 Z: 6 2.941 1.352 0.592 0.699 0.800 0.600 CB 0.637 Z: 6 2.624 1.536 0.962 0.497 0.600 0.400 CB 0.651 Z: 10 3.309 1.641 0.080 0.315 0.667 0.444 CB 1.146 Z: 9 5.772 1.651 0.025 0.560 1.000 0.500 CB 1.138 8 residues pruned to eliminate duplicates Z: 6 5.677 1.397 0.584 0.479 1.000 0.400 O 1.172 Z: 8 4.563 1.623 0.434 0.261 1.000 0.571 N 0.973 Z: 7 4.017 1.353 0.597 0.814 0.667 0.667 CB 0.866 6 residues pruned to eliminate duplicates Z: 6 2.900 2.093 -0.050 0.446 0.600 0.200 CB 1.149 Z: 8 2.179 1.345 0.422 0.275 0.714 0.286 CB 0.778 Z: 11 7.420 1.713 0.355 0.520 0.900 0.800 N 1.102 11 residues pruned to eliminate duplicates Z: 7 2.417 1.440 0.384 0.248 0.667 0.667 CA 0.993 Z: 9 8.281 2.009 0.405 0.611 0.875 0.750 CB 1.067 9 residues pruned to eliminate duplicates Z: 6 2.647 1.509 0.388 0.321 0.600 0.400 N 1.148 Z: 10 3.175 1.572 0.212 0.274 0.667 0.556 N 1.076 Z: 6 5.634 1.672 0.257 0.802 1.000 0.600 CB 0.921 6 residues pruned to eliminate duplicates Z: 8 3.865 1.818 0.050 0.346 0.857 0.286 CB 1.055 8 residues pruned to eliminate duplicates Z: 10 3.368 1.340 0.162 0.546 0.778 0.667 CB 0.886 9 residues pruned to eliminate duplicates Z: 8 9.861 1.485 0.522 0.840 1.000 0.571 CB 1.230 9 residues pruned to eliminate duplicates Z: 10 2.787 1.684 0.260 0.153 0.667 0.222 N 1.006 Z: 6 5.046 2.121 -0.263 0.813 1.000 0.400 CB 1.099 7 residues pruned to eliminate duplicates Z: 6 2.249 2.050 -0.096 0.364 1.000 0.600 CB 0.628 6 residues pruned to eliminate duplicates Z: 9 3.552 2.018 0.064 0.492 0.625 0.250 CB 0.943 Z: 6 8.261 1.760 0.657 0.609 1.000 0.400 C 1.142 Z: 6 3.181 1.536 0.165 0.314 0.800 0.600 CA 1.222 7 1.651 1.517 0.414 0.213 0.500 0.167 CB 0.881 ? 8 1.279 1.313 0.571 0.168 0.429 0.143 N 0.819 ? Z: 7 4.405 1.806 0.174 0.849 0.833 0.667 CB 0.754 Z: 6 2.703 1.479 0.537 0.768 1.000 0.800 CB 0.419 Z: 7 2.702 1.549 0.036 0.251 0.833 0.500 CB 1.098 7 residues pruned to eliminate duplicates Z: 7 3.309 1.346 0.400 0.405 1.000 0.333 CB 0.793 Z: 8 3.098 1.464 0.354 0.568 0.714 0.429 CB 0.775 8 residues pruned to eliminate duplicates Z: 8 5.154 1.632 0.628 0.538 0.857 0.571 CB 0.824 7 residues pruned to eliminate duplicates Z: 12 4.295 1.436 0.273 0.378 0.818 0.545 CB 0.985 Z: 7 8.695 1.622 0.696 0.616 0.833 0.667 N 1.387 7 residues pruned to eliminate duplicates Z: 9 4.165 1.859 0.153 0.756 0.875 0.625 CB 0.625 9 residues pruned to eliminate duplicates 6 1.668 1.261 0.386 0.516 0.600 0.600 CB 0.700 ? Z: 6 4.915 1.627 0.123 0.471 1.000 0.800 N 1.239 Z: 7 3.336 1.386 0.475 0.293 0.833 0.333 CB 1.008 Z: 6 2.597 1.591 0.147 0.291 0.800 0.400 CB 1.006 Z: 7 5.248 1.252 0.748 0.655 1.000 0.500 CB 0.848 Z: 10 3.734 1.645 0.139 0.407 0.667 0.556 N 1.099 6 1.424 1.324 0.329 0.375 0.600 0.400 N 0.689 ? Z: 12 11.211 1.848 0.614 0.655 1.000 0.909 CB 0.982 12 residues pruned to eliminate duplicates Z: 9 4.440 1.561 0.197 0.400 0.875 0.500 CB 1.067 Z: 10 6.188 1.571 0.779 0.497 0.667 0.333 CB 1.110 Z: 8 2.625 1.227 1.009 0.450 0.714 0.571 N 0.593 Z: 9 4.370 1.563 0.586 0.321 0.625 0.500 CB 1.214 Z: 8 8.011 1.939 0.247 0.620 1.000 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 3.302 1.492 0.348 0.253 0.800 0.400 N 1.219 Z: 8 3.331 1.857 0.233 0.525 0.571 0.571 CB 0.939 6 residues pruned to eliminate duplicates Z: 14 7.494 1.815 0.520 0.319 0.769 0.538 CB 1.197 8 residues pruned to eliminate duplicates Z: 6 3.422 1.344 0.106 0.554 1.000 0.600 N 0.977 Z: 18 12.538 1.843 0.431 0.433 0.882 0.588 N 1.401 18 residues pruned to eliminate duplicates Z: 10 5.103 1.947 0.201 0.607 0.778 0.556 CB 0.845 10 residues pruned to eliminate duplicates Z: 6 2.164 1.490 0.772 0.171 0.600 0.400 CB 0.910 Z: 6 3.887 1.329 0.419 0.679 0.800 0.800 C 0.977 Z: 13 12.256 1.893 0.498 0.505 0.917 0.750 CB 1.355 8 residues pruned to eliminate duplicates Z: 7 2.019 1.509 0.123 0.302 0.833 0.500 CB 0.728 Z: 7 3.355 1.462 0.424 0.393 1.000 0.667 N 0.737 4 residues pruned to eliminate duplicates Z: 6 2.003 1.327 -0.053 0.442 0.800 0.600 N 0.946 Z: 10 4.666 1.705 0.257 0.235 0.778 0.667 CB 1.269 Z: 8 3.747 1.953 0.092 0.396 0.714 0.714 CB 1.038 8 residues pruned to eliminate duplicates Z: 14 7.857 1.858 0.128 0.515 1.000 0.538 CB 1.025 24 residues pruned to eliminate duplicates Z: 6 2.857 1.421 1.021 0.100 0.800 0.200 N 0.927 Z: 9 6.876 1.798 0.488 0.317 0.875 0.500 CB 1.272 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 8.550 1.905 0.245 0.409 0.750 0.333 CB 1.526 12 residues pruned to eliminate duplicates Z: 6 3.801 1.655 0.270 0.384 0.800 0.000 O 1.143 6 residues pruned to eliminate duplicates Z: 12 14.426 1.958 0.432 0.551 0.909 0.455 CB 1.623 18 residues pruned to eliminate duplicates Z: 6 4.590 1.823 0.234 0.343 0.800 0.600 CB 1.352 6 residues pruned to eliminate duplicates Z: 7 9.110 1.908 0.039 0.729 1.000 0.333 CB 1.526 6 residues pruned to eliminate duplicates Z: 7 3.760 1.638 0.143 0.697 0.667 0.667 CB 1.028 7 residues pruned to eliminate duplicates Z: 10 3.767 1.636 0.126 0.416 0.667 0.556 CB 1.117 10 residues pruned to eliminate duplicates Z: 8 6.218 1.769 0.278 0.522 0.857 0.571 N 1.187 8 residues pruned to eliminate duplicates Z: 9 3.309 1.628 0.491 0.163 0.625 0.250 CB 1.162 Z: 7 5.205 1.529 0.489 0.336 0.833 0.333 CB 1.340 2 residues pruned to eliminate duplicates Z: 7 5.384 1.655 0.554 0.397 0.833 0.500 CB 1.143 Z: 6 5.638 1.460 0.670 0.478 1.000 0.800 CA 1.057 Z: 6 3.017 1.311 1.069 0.272 0.600 0.200 C 1.074 Z: 6 2.905 1.513 0.547 0.237 0.800 0.600 CB 0.941 Z: 8 9.410 1.705 0.594 0.513 1.000 0.429 CB 1.292 Z: 7 5.971 1.807 0.008 0.646 0.833 0.500 CB 1.400 6 residues pruned to eliminate duplicates Z: 8 7.215 1.847 0.198 0.563 0.857 0.714 N 1.354 8 residues pruned to eliminate duplicates Z: 6 4.574 1.801 0.388 0.484 0.800 0.600 N 1.039 6 residues pruned to eliminate duplicates Z: 7 5.771 1.845 0.317 0.428 0.833 0.500 N 1.254 7 residues pruned to eliminate duplicates Z: 7 5.808 1.672 0.465 0.369 0.833 0.333 N 1.336 Z: 6 2.996 1.440 0.546 0.577 0.800 0.600 N 0.699 5 residues pruned to eliminate duplicates Z: 6 2.295 0.961 0.526 0.792 1.000 1.000 N 0.542 6 residues pruned to eliminate duplicates Z: 6 2.060 1.650 0.122 0.321 0.800 0.800 CB 0.758 7 residues pruned to eliminate duplicates Z: 8 4.588 1.754 0.115 0.320 0.857 0.429 CB 1.261 Z: 6 2.955 1.722 -0.055 0.460 0.800 0.800 CB 1.057 6 residues pruned to eliminate duplicates Z: 8 6.344 1.931 0.124 0.383 0.857 0.857 CB 1.459 8 residues pruned to eliminate duplicates Z: 6 6.043 2.157 0.238 0.404 0.800 0.600 CB 1.400 6 residues pruned to eliminate duplicates Z: 8 11.011 1.881 0.546 0.478 1.000 0.286 N 1.463 6 residues pruned to eliminate duplicates Z: 9 7.425 1.671 0.547 0.407 0.875 0.500 O 1.279 9 residues pruned to eliminate duplicates Z: 9 4.661 1.748 0.234 0.310 0.750 0.250 CB 1.257 9 residues pruned to eliminate duplicates Z: 9 7.919 1.877 0.403 0.454 0.750 0.500 N 1.487 9 residues pruned to eliminate duplicates Z: 8 10.358 1.884 0.550 0.650 0.857 0.286 N 1.360 8 residues pruned to eliminate duplicates Z: 12 7.419 1.586 0.364 0.419 0.909 0.455 N 1.237 10 residues pruned to eliminate duplicates Z: 6 7.537 1.719 0.818 0.685 1.000 0.400 CB 0.910 5 residues pruned to eliminate duplicates Z: 6 5.555 1.989 0.431 0.276 0.800 0.600 CB 1.406 7 residues pruned to eliminate duplicates Z: 12 18.190 1.981 0.468 0.723 1.000 0.727 CB 1.542 12 residues pruned to eliminate duplicates Z: 9 11.408 2.068 0.702 0.515 0.750 0.625 CB 1.506 Z: 12 17.320 1.925 0.840 0.692 0.818 0.636 CB 1.511 21 residues pruned to eliminate duplicates Z: 11 15.877 2.117 0.715 0.659 0.800 0.500 CB 1.491 11 residues pruned to eliminate duplicates Z: 12 17.656 2.011 0.725 0.727 0.818 0.545 CB 1.529 12 residues pruned to eliminate duplicates Z: 16 17.820 1.864 0.581 0.719 0.867 0.733 CB 1.478 33 residues pruned to eliminate duplicates Z: 17 12.475 1.695 0.278 0.762 0.812 0.625 CB 1.404 17 residues pruned to eliminate duplicates Z: 13 9.747 1.881 0.290 0.598 0.750 0.500 N 1.409 13 residues pruned to eliminate duplicates Z: 14 14.842 1.946 0.444 0.636 0.846 0.615 CB 1.524 14 residues pruned to eliminate duplicates Z: 8 12.968 1.851 0.521 0.794 0.857 0.714 N 1.570 8 residues pruned to eliminate duplicates Z: 12 3.410 1.721 -0.080 0.219 0.818 0.364 CB 1.105 Z: 10 10.508 1.881 0.656 0.732 0.778 0.444 CB 1.174 10 residues pruned to eliminate duplicates Z: 11 6.988 1.795 0.398 0.321 0.800 0.100 O 1.340 19 residues pruned to eliminate duplicates Z: 9 10.512 1.838 0.181 0.745 1.000 0.750 O 1.376 9 residues pruned to eliminate duplicates Z: 9 9.874 2.079 0.360 0.734 0.750 0.500 N 1.334 9 residues pruned to eliminate duplicates Z: 18 11.487 1.970 0.322 0.505 0.824 0.529 CB 1.293 18 residues pruned to eliminate duplicates Z: 14 16.619 2.001 0.486 0.673 0.923 0.615 CB 1.432 11 residues pruned to eliminate duplicates Z: 9 18.045 2.054 0.555 0.898 1.000 0.875 CB 1.430 12 residues pruned to eliminate duplicates Z: 11 12.910 1.885 0.557 0.779 0.800 0.700 CB 1.360 11 residues pruned to eliminate duplicates Z: 17 11.614 1.875 0.329 0.529 0.875 0.688 CB 1.294 17 residues pruned to eliminate duplicates Z: 12 6.961 1.865 0.418 0.334 0.909 0.364 CB 1.047 5 residues pruned to eliminate duplicates Z: 9 8.481 2.068 0.386 0.642 0.750 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 15 8.520 2.022 0.166 0.359 0.857 0.643 CB 1.311 22 residues pruned to eliminate duplicates Z: 11 6.333 1.875 0.504 0.267 0.900 0.600 N 1.028 11 residues pruned to eliminate duplicates Z: 19 11.365 1.947 0.437 0.364 0.889 0.722 CB 1.247 17 residues pruned to eliminate duplicates Z: 6 4.285 1.883 0.213 0.209 0.800 0.600 O 1.480 6 residues pruned to eliminate duplicates Z: 9 7.269 2.090 -0.060 0.472 1.000 0.625 CB 1.346 11 residues pruned to eliminate duplicates Z: 9 2.886 1.504 0.368 0.213 0.750 0.375 N 0.927 6 residues pruned to eliminate duplicates Z: 6 4.327 1.547 0.377 0.463 0.800 0.400 N 1.179 6 residues pruned to eliminate duplicates Z: 13 4.310 1.827 0.154 0.246 0.750 0.250 N 1.055 13 residues pruned to eliminate duplicates Z: 14 7.623 1.813 0.500 0.308 0.846 0.154 N 1.138 17 residues pruned to eliminate duplicates Z: 6 2.902 1.716 0.159 0.243 0.800 0.200 CB 1.097 6 residues pruned to eliminate duplicates Z: 9 4.564 1.925 0.305 0.141 0.875 0.250 N 1.145 9 residues pruned to eliminate duplicates Z: 9 8.304 2.066 0.482 0.301 0.750 0.375 CB 1.596 9 residues pruned to eliminate duplicates Z: 23 15.316 1.889 0.463 0.428 0.864 0.364 CB 1.474 27 residues pruned to eliminate duplicates Z: 13 10.456 1.875 0.293 0.748 0.917 0.750 CB 1.088 13 residues pruned to eliminate duplicates Z: 17 15.535 2.023 0.519 0.466 0.938 0.562 N 1.395 17 residues pruned to eliminate duplicates Z: 21 12.875 1.923 0.292 0.378 0.850 0.400 N 1.553 21 residues pruned to eliminate duplicates Z: 9 11.975 2.052 0.316 0.599 0.875 0.250 CB 1.631 9 residues pruned to eliminate duplicates Z: 9 11.513 1.996 0.221 0.604 1.000 0.375 CB 1.512 9 residues pruned to eliminate duplicates Z: 10 7.502 1.943 0.025 0.576 0.778 0.333 CB 1.501 10 residues pruned to eliminate duplicates Z: 8 7.646 2.057 0.265 0.577 0.714 0.286 CB 1.444 8 residues pruned to eliminate duplicates Z: 18 14.718 1.981 0.547 0.424 0.824 0.294 N 1.531 18 residues pruned to eliminate duplicates Z: 23 13.125 1.893 0.365 0.397 0.818 0.273 CB 1.476 22 residues pruned to eliminate duplicates Z: 11 12.473 1.601 0.577 0.836 1.000 0.700 N 1.170 Z: 11 11.248 1.621 0.628 0.728 0.900 0.500 N 1.220 11 residues pruned to eliminate duplicates Z: 10 10.403 1.709 0.706 0.708 0.778 0.444 N 1.266 10 residues pruned to eliminate duplicates Z: 15 6.420 1.581 0.822 0.218 0.714 0.286 CB 1.162 15 residues pruned to eliminate duplicates Z: 20 8.296 1.696 0.333 0.445 0.737 0.316 CB 1.209 20 residues pruned to eliminate duplicates Z: 8 7.656 1.711 0.450 0.507 0.857 0.429 CB 1.350 6 residues pruned to eliminate duplicates Z: 8 10.357 1.690 0.769 0.712 0.857 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 8 11.642 1.686 0.801 0.696 1.000 0.429 CB 1.211 8 residues pruned to eliminate duplicates Z: 9 9.213 1.602 0.486 0.719 1.000 0.750 CB 1.123 8 residues pruned to eliminate duplicates Z: 6 7.474 1.690 0.889 0.560 1.000 0.400 CB 0.988 7 residues pruned to eliminate duplicates Z: 10 10.819 1.718 0.377 0.815 0.889 0.889 N 1.304 10 residues pruned to eliminate duplicates Z: 9 10.970 1.914 0.580 0.700 0.750 0.750 N 1.424 9 residues pruned to eliminate duplicates Z: 12 12.434 1.810 0.604 0.607 0.909 0.636 CB 1.284 12 residues pruned to eliminate duplicates Z: 9 11.900 1.763 0.421 0.830 1.000 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 14 4.869 1.620 0.463 0.240 0.692 0.308 N 1.113 14 residues pruned to eliminate duplicates Z: 15 8.093 1.589 0.603 0.400 0.786 0.429 N 1.201 15 residues pruned to eliminate duplicates Z: 9 11.051 1.673 0.548 0.777 0.875 0.750 N 1.351 9 residues pruned to eliminate duplicates Z: 15 13.218 1.732 0.288 0.690 1.000 0.714 N 1.330 13 residues pruned to eliminate duplicates Z: 14 12.318 1.711 0.201 0.829 0.923 0.846 CB 1.355 16 residues pruned to eliminate duplicates Z: 13 17.604 1.832 0.458 0.811 1.000 0.667 CB 1.450 13 residues pruned to eliminate duplicates Z: 13 19.553 1.854 0.616 0.817 1.000 0.750 CB 1.431 13 residues pruned to eliminate duplicates Z: 6 5.654 1.695 0.374 0.416 0.800 0.800 O 1.483 6 residues pruned to eliminate duplicates Z: 7 4.276 1.906 0.448 0.182 0.667 0.333 N 1.391 7 residues pruned to eliminate duplicates Z: 9 8.651 1.806 0.327 0.543 0.875 0.375 N 1.398 9 residues pruned to eliminate duplicates Z: 10 8.572 1.962 0.349 0.286 0.889 0.444 CB 1.544 10 residues pruned to eliminate duplicates Z: 13 8.539 1.921 0.456 0.264 0.750 0.417 CB 1.538 13 residues pruned to eliminate duplicates Z: 19 6.617 1.835 0.615 0.303 0.500 0.222 CB 1.312 19 residues pruned to eliminate duplicates Z: 20 10.408 1.837 0.355 0.429 0.737 0.263 CB 1.401 20 residues pruned to eliminate duplicates Z: 13 10.318 1.958 0.307 0.560 0.750 0.000 CB 1.464 16 residues pruned to eliminate duplicates Z: 8 6.476 1.837 0.194 0.594 0.714 0.286 CB 1.428 8 residues pruned to eliminate duplicates Z: 15 12.412 1.940 0.344 0.529 0.786 0.286 CB 1.575 15 residues pruned to eliminate duplicates Z: 7 4.955 1.425 0.317 0.659 1.000 1.000 CB 0.930 Z: 7 2.332 1.546 0.251 0.175 0.667 0.167 CB 1.094 Z: 12 22.639 2.279 0.576 0.701 0.909 0.455 CB 1.740 15 residues pruned to eliminate duplicates Z: 15 19.886 1.960 0.598 0.744 0.929 0.786 CB 1.469 15 residues pruned to eliminate duplicates Z: 17 26.394 2.321 0.407 0.718 1.000 0.625 CB 1.660 22 residues pruned to eliminate duplicates Z: 13 21.169 2.115 0.597 0.777 0.917 0.417 CB 1.546 13 residues pruned to eliminate duplicates Z: 16 23.338 2.265 0.393 0.783 1.000 0.467 CB 1.489 17 residues pruned to eliminate duplicates Z: 14 25.810 1.996 0.773 0.768 1.000 0.769 CB 1.595 14 residues pruned to eliminate duplicates Z: 20 21.994 2.170 0.519 0.710 0.895 0.684 CB 1.415 20 residues pruned to eliminate duplicates Z: 16 27.059 2.347 0.469 0.762 1.000 0.800 CB 1.606 15 residues pruned to eliminate duplicates Z: 14 25.017 2.131 0.627 0.791 1.000 0.692 CB 1.550 14 residues pruned to eliminate duplicates Z: 19 22.168 2.173 0.413 0.725 0.944 0.611 CB 1.471 19 residues pruned to eliminate duplicates Z: 20 21.706 2.125 0.425 0.654 0.947 0.526 CB 1.504 20 residues pruned to eliminate duplicates Z: 20 28.769 2.163 0.594 0.764 1.000 0.684 CB 1.515 18 residues pruned to eliminate duplicates Z: 17 20.080 1.955 0.720 0.815 1.000 0.562 CB 1.135 17 residues pruned to eliminate duplicates Z: 18 22.775 2.252 0.638 0.746 0.824 0.529 CB 1.459 18 residues pruned to eliminate duplicates Z: 20 22.066 2.076 0.527 0.726 0.895 0.632 CB 1.456 20 residues pruned to eliminate duplicates Z: 11 14.504 2.036 0.447 0.574 0.900 0.400 N 1.611 11 residues pruned to eliminate duplicates Z: 10 15.913 1.854 0.471 0.759 1.000 0.556 CB 1.545 10 residues pruned to eliminate duplicates Z: 12 11.343 1.989 0.574 0.421 0.727 0.364 CB 1.632 12 residues pruned to eliminate duplicates Z: 11 11.279 2.001 0.592 0.507 0.700 0.300 CB 1.589 11 residues pruned to eliminate duplicates Z: 12 14.359 2.012 0.686 0.523 0.818 0.364 N 1.525 12 residues pruned to eliminate duplicates Z: 11 13.159 2.038 0.530 0.455 0.800 0.400 CB 1.745 11 residues pruned to eliminate duplicates Z: 18 14.611 1.893 0.551 0.482 0.882 0.588 N 1.393 20 residues pruned to eliminate duplicates Z: 12 12.766 1.933 0.729 0.539 0.727 0.455 N 1.525 12 residues pruned to eliminate duplicates Z: 12 16.096 1.968 0.500 0.519 1.000 0.455 N 1.612 13 residues pruned to eliminate duplicates Z: 8 4.624 1.463 0.768 0.399 0.857 0.571 N 0.877 8 residues pruned to eliminate duplicates Z: 23 14.098 1.760 0.693 0.407 0.864 0.318 CB 1.288 24 residues pruned to eliminate duplicates Z: 8 3.682 1.615 0.094 0.675 0.571 0.286 CB 1.173 6 residues pruned to eliminate duplicates Z: 7 3.171 1.645 0.288 0.396 0.500 0.500 CB 1.365 7 residues pruned to eliminate duplicates Z: 9 7.693 1.714 0.332 0.747 0.875 0.625 CB 1.092 15 residues pruned to eliminate duplicates Z: 8 5.173 1.742 -0.094 0.814 1.000 0.714 CB 0.942 8 residues pruned to eliminate duplicates Z: 10 5.359 1.728 0.132 0.528 0.778 0.222 CB 1.143 10 residues pruned to eliminate duplicates Z: 9 3.590 1.733 0.292 0.375 0.625 0.375 CB 1.037 7 residues pruned to eliminate duplicates Z: 9 4.977 1.692 0.598 0.752 0.875 0.375 CB 0.594 10 residues pruned to eliminate duplicates Z: 7 7.753 1.877 0.134 0.766 1.000 0.333 CB 1.175 7 residues pruned to eliminate duplicates Z: 11 4.326 1.705 0.218 0.613 0.700 0.300 CB 0.845 11 residues pruned to eliminate duplicates Z: 11 6.629 1.797 0.224 0.602 0.900 0.400 CB 0.960 11 residues pruned to eliminate duplicates Z: 10 5.334 1.768 0.088 0.558 0.889 0.444 CB 0.984 10 residues pruned to eliminate duplicates Z: 9 6.572 1.577 0.937 0.434 0.750 0.375 N 1.087 8 residues pruned to eliminate duplicates Z: 9 14.464 1.821 0.737 0.733 0.875 0.500 CB 1.499 7 residues pruned to eliminate duplicates Z: 9 17.552 1.808 0.995 0.709 1.000 0.625 CB 1.423 9 residues pruned to eliminate duplicates Z: 8 16.268 1.713 1.164 0.798 1.000 0.714 CB 1.278 8 residues pruned to eliminate duplicates Z: 9 20.328 1.825 1.150 0.759 1.000 0.625 N 1.456 9 residues pruned to eliminate duplicates Z: 9 16.473 1.873 0.810 0.681 1.000 0.625 CB 1.455 9 residues pruned to eliminate duplicates Z: 7 7.868 1.561 0.574 0.668 0.833 0.833 CB 1.343 7 residues pruned to eliminate duplicates Z: 7 10.564 1.680 0.544 0.805 1.000 0.667 CB 1.273 9 residues pruned to eliminate duplicates Z: 7 13.743 1.680 0.902 0.829 1.000 0.500 CB 1.321 7 residues pruned to eliminate duplicates Z: 6 4.894 1.790 0.286 0.464 1.000 0.800 CB 0.987 Z: 7 7.577 1.854 0.718 0.516 0.667 0.667 CB 1.433 Z: 13 25.604 2.218 0.472 0.880 1.000 0.667 CB 1.641 13 residues pruned to eliminate duplicates Z: 16 23.186 2.129 0.569 0.738 0.933 0.733 CB 1.551 16 residues pruned to eliminate duplicates Z: 22 13.363 1.904 0.287 0.525 0.857 0.524 CB 1.355 22 residues pruned to eliminate duplicates Z: 18 16.008 2.104 0.433 0.605 0.824 0.588 CB 1.416 18 residues pruned to eliminate duplicates Z: 18 18.430 2.118 0.435 0.591 0.882 0.471 CB 1.528 18 residues pruned to eliminate duplicates Z: 19 18.727 2.119 0.361 0.645 0.944 0.778 CB 1.415 19 residues pruned to eliminate duplicates Z: 22 11.663 2.005 0.409 0.402 0.762 0.476 CB 1.312 22 residues pruned to eliminate duplicates Z: 22 18.059 2.050 0.487 0.628 0.905 0.571 CB 1.266 21 residues pruned to eliminate duplicates Z: 12 27.702 2.248 0.925 0.886 1.000 0.909 CB 1.393 12 residues pruned to eliminate duplicates Z: 22 16.235 1.870 0.500 0.550 0.905 0.429 CB 1.329 22 residues pruned to eliminate duplicates Z: 19 17.173 2.134 0.350 0.632 0.889 0.444 CB 1.397 19 residues pruned to eliminate duplicates Z: 18 16.039 2.164 0.293 0.685 0.824 0.529 CB 1.425 18 residues pruned to eliminate duplicates Z: 22 18.167 1.949 0.398 0.600 0.905 0.476 CB 1.461 22 residues pruned to eliminate duplicates Z: 9 6.873 1.879 0.468 0.535 0.750 0.125 CB 1.135 9 residues pruned to eliminate duplicates Z: 16 8.566 1.960 0.262 0.361 0.733 0.267 CB 1.416 16 residues pruned to eliminate duplicates 6 1.822 1.929 0.066 0.299 0.400 0.000 N 1.240 ? Z: 10 4.227 2.119 0.020 0.492 0.667 0.111 CB 0.985 10 residues pruned to eliminate duplicates Z: 18 8.600 2.041 0.332 0.468 0.647 0.118 CB 1.225 18 residues pruned to eliminate duplicates Z: 20 9.492 2.073 0.365 0.456 0.737 0.263 CB 1.092 20 residues pruned to eliminate duplicates Z: 17 7.272 1.963 0.262 0.321 0.750 0.250 CB 1.192 17 residues pruned to eliminate duplicates Z: 9 5.212 2.111 -0.016 0.360 0.875 0.125 CB 1.180 9 residues pruned to eliminate duplicates Z: 6 4.170 1.754 0.093 0.426 1.000 0.400 CB 1.051 4 residues pruned to eliminate duplicates 6 1.015 1.477 0.811 0.314 0.200 0.000 N 1.042 ? Z: 6 5.517 1.658 0.443 0.431 0.800 0.400 N 1.385 Z: 7 5.853 1.634 0.546 0.414 0.833 0.500 N 1.242 4 residues pruned to eliminate duplicates Z: 11 6.630 1.899 0.260 0.728 0.800 0.400 CB 0.892 11 residues pruned to eliminate duplicates Z: 12 6.580 1.628 0.334 0.507 0.818 0.273 CB 1.109 12 residues pruned to eliminate duplicates Z: 18 6.746 1.716 0.314 0.215 0.765 0.235 CB 1.327 18 residues pruned to eliminate duplicates Z: 16 7.376 1.808 0.320 0.538 0.733 0.467 CB 1.048 16 residues pruned to eliminate duplicates Z: 19 7.831 1.746 0.291 0.478 0.889 0.500 CB 0.942 19 residues pruned to eliminate duplicates Z: 11 10.342 1.931 0.386 0.627 0.900 0.800 CB 1.204 11 residues pruned to eliminate duplicates Z: 12 5.851 1.847 0.156 0.535 0.818 0.545 CB 0.976 12 residues pruned to eliminate duplicates Z: 7 6.929 2.077 0.178 0.709 1.000 0.667 CB 0.956 7 residues pruned to eliminate duplicates Z: 6 3.610 1.769 0.511 0.301 0.600 0.600 CB 1.257 6 residues pruned to eliminate duplicates Z: 10 4.734 1.560 0.612 0.385 0.667 0.444 N 1.063 10 residues pruned to eliminate duplicates Z: 7 4.625 1.560 0.448 0.567 0.833 0.500 N 0.940 7 residues pruned to eliminate duplicates Z: 14 5.910 1.650 0.241 0.449 0.769 0.385 CB 1.097 5 residues pruned to eliminate duplicates Z: 6 2.422 1.512 0.502 0.188 0.600 0.000 N 1.155 Z: 17 8.430 1.738 0.428 0.592 0.750 0.500 CB 1.037 23 residues pruned to eliminate duplicates Z: 13 6.429 1.648 0.565 0.351 0.750 0.333 CB 1.127 Z: 16 10.656 1.536 0.388 0.804 0.933 0.667 N 1.061 27 residues pruned to eliminate duplicates Z: 11 6.653 1.791 0.316 0.755 0.900 0.400 CB 0.791 11 residues pruned to eliminate duplicates Z: 12 11.040 1.869 0.358 0.565 1.000 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 19 7.062 1.722 0.109 0.423 0.889 0.556 CB 1.063 13 residues pruned to eliminate duplicates Z: 14 10.534 1.801 0.364 0.801 0.846 0.692 CB 1.080 14 residues pruned to eliminate duplicates Z: 8 6.546 1.859 0.290 0.618 0.857 0.571 CB 1.077 8 residues pruned to eliminate duplicates Z: 19 12.108 1.827 0.283 0.620 0.944 0.444 CB 1.151 19 residues pruned to eliminate duplicates Z: 17 12.403 1.849 0.323 0.716 0.938 0.438 CB 1.112 17 residues pruned to eliminate duplicates Z: 16 8.641 1.880 0.148 0.676 0.800 0.467 CB 1.099 16 residues pruned to eliminate duplicates Z: 17 8.954 1.880 0.322 0.586 0.750 0.375 CB 1.106 17 residues pruned to eliminate duplicates Z: 16 7.907 1.858 0.560 0.652 0.733 0.600 CB 0.833 16 residues pruned to eliminate duplicates Z: 9 8.491 1.951 0.654 0.519 0.875 0.625 CB 1.043 9 residues pruned to eliminate duplicates Z: 10 6.462 1.744 0.323 0.535 0.778 0.556 CB 1.160 10 residues pruned to eliminate duplicates Z: 29 13.699 1.853 0.298 0.570 0.821 0.429 CB 1.224 29 residues pruned to eliminate duplicates Z: 14 7.812 1.793 0.631 0.406 0.846 0.385 CB 0.966 14 residues pruned to eliminate duplicates Z: 20 12.632 1.828 0.531 0.448 0.895 0.579 CB 1.221 20 residues pruned to eliminate duplicates Z: 13 7.621 1.791 0.238 0.527 0.833 0.500 CB 1.160 13 residues pruned to eliminate duplicates Z: 28 15.400 1.833 0.490 0.551 0.815 0.519 CB 1.267 27 residues pruned to eliminate duplicates Z: 7 6.673 1.690 0.371 0.707 1.000 0.833 CB 0.974 7 residues pruned to eliminate duplicates Z: 13 9.144 1.878 0.296 0.471 0.917 0.583 CB 1.219 13 residues pruned to eliminate duplicates Z: 13 11.151 1.842 0.474 0.566 0.917 0.583 CB 1.214 13 residues pruned to eliminate duplicates Z: 14 13.773 1.837 0.411 0.660 1.000 0.538 CB 1.271 14 residues pruned to eliminate duplicates Z: 14 11.353 1.856 0.351 0.622 0.923 0.538 CB 1.212 14 residues pruned to eliminate duplicates Z: 12 10.951 1.938 0.445 0.483 0.909 0.545 CB 1.319 12 residues pruned to eliminate duplicates Z: 15 7.870 1.743 0.192 0.354 0.929 0.429 CB 1.277 15 residues pruned to eliminate duplicates 448 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 7 E: 8 F: 19 G: 6 H: 8 I: 8 J: 10 K: 8 L: 9 M: 13 N: 8 O: 9 P: 7 Q: 6 R: 8 S: 7 T: 8 U: 10 V: 7 W: 6 X: 14 Y: 29 Z: 19 Z: 7 Z: 8 Z: 13 Z: 15 Z: 20 Z: 20 Z: 10 Z: 9 Z: 7 Z: 29 Z: 7 Z: 10 Z: 37 CC for partial structure against native data = 16.34 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.504, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4335 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 941 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.501 1.951 0.063 0.811 1.000 0.714 CB 1.182 B: 10 10.642 1.874 0.084 0.785 1.000 0.889 N 1.359 C: 9 15.804 2.030 0.423 0.790 0.875 0.500 CB 1.714 10 residues pruned to eliminate duplicates D: 7 3.726 1.707 0.158 0.349 0.833 0.500 CB 1.089 E: 13 25.148 2.207 0.621 0.903 1.000 0.750 CB 1.446 F: 9 6.800 1.808 0.277 0.508 0.875 0.625 CB 1.181 G: 8 4.047 1.978 0.371 0.388 0.714 0.429 CB 0.889 H: 10 5.315 1.925 0.187 0.468 0.556 0.333 CB 1.442 I: 7 9.451 2.098 0.641 0.637 0.667 0.667 N 1.478 8 residues pruned to eliminate duplicates J: 14 23.100 2.100 0.650 0.828 0.923 0.538 CB 1.509 14 residues pruned to eliminate duplicates K: 10 13.427 1.884 0.409 0.751 1.000 0.556 CB 1.347 L: 14 22.671 2.141 0.572 0.875 1.000 0.615 CB 1.358 14 residues pruned to eliminate duplicates M: 6 5.213 1.962 0.277 0.478 1.000 0.800 CB 0.952 N: 13 8.181 1.573 0.794 0.372 0.833 0.333 CB 1.152 O: 7 9.025 2.231 0.345 0.635 0.667 0.500 CB 1.623 7 residues pruned to eliminate duplicates P: 8 7.898 2.014 0.358 0.504 0.857 0.714 CB 1.268 Q: 11 4.490 1.861 0.132 0.403 0.700 0.400 CB 1.067 10 residues pruned to eliminate duplicates R: 16 21.296 2.016 0.442 0.795 1.000 0.600 CB 1.460 S: 8 6.592 1.924 0.587 0.541 0.857 0.571 CB 0.915 17 residues pruned to eliminate duplicates T: 6 10.208 1.957 0.689 0.760 1.000 0.600 CB 1.097 U: 6 9.997 2.027 0.274 0.756 1.000 0.400 CB 1.378 9 residues pruned to eliminate duplicates V: 8 5.100 1.723 0.140 0.448 0.857 0.571 CB 1.208 W: 6 8.484 1.792 0.586 0.546 1.000 0.400 N 1.277 6 residues pruned to eliminate duplicates X: 12 9.837 1.981 0.200 0.775 0.818 0.636 CB 1.196 Y: 9 4.227 1.828 0.283 0.281 0.875 0.250 CB 0.933 9 residues pruned to eliminate duplicates Z: 8 5.612 1.918 0.321 0.427 0.714 0.286 CB 1.265 Z: 6 4.517 1.381 0.386 0.766 1.000 0.800 CB 0.833 Z: 10 8.855 1.693 0.559 0.564 0.778 0.556 CB 1.352 Z: 7 8.623 1.893 0.300 0.628 0.833 0.500 N 1.522 Z: 6 4.703 1.987 -0.027 0.742 0.800 0.600 CB 1.095 6 residues pruned to eliminate duplicates Z: 14 23.349 2.104 0.787 0.905 1.000 0.692 CB 1.226 14 residues pruned to eliminate duplicates Z: 14 15.791 1.782 0.554 0.742 0.923 0.615 CB 1.379 11 residues pruned to eliminate duplicates Z: 14 15.536 2.011 0.491 0.860 1.000 0.769 CB 1.057 14 residues pruned to eliminate duplicates Z: 13 19.221 2.141 0.648 0.903 0.917 0.917 CB 1.222 13 residues pruned to eliminate duplicates Z: 6 12.157 2.232 0.101 0.834 1.000 1.000 CB 1.659 8 residues pruned to eliminate duplicates Z: 7 5.135 1.865 0.329 0.262 0.833 0.667 CB 1.332 Z: 13 8.526 1.937 0.326 0.455 0.750 0.333 N 1.338 Z: 14 11.144 1.846 0.586 0.449 0.769 0.462 CB 1.447 Z: 12 21.892 2.100 0.824 0.883 1.000 0.909 CB 1.246 Z: 6 9.466 1.884 0.246 0.665 1.000 0.600 N 1.547 Z: 9 6.322 2.002 0.356 0.311 0.875 0.375 CB 1.160 Z: 6 5.944 1.896 0.370 0.482 0.800 0.400 N 1.302 Z: 16 19.455 2.167 0.573 0.684 0.867 0.467 CB 1.437 18 residues pruned to eliminate duplicates Z: 8 7.782 2.109 -0.163 0.838 0.857 0.714 CB 1.452 8 residues pruned to eliminate duplicates Z: 11 19.937 2.051 0.975 0.818 1.000 0.600 CB 1.181 9 residues pruned to eliminate duplicates Z: 10 10.426 1.938 0.402 0.850 0.889 0.556 CB 1.066 Z: 8 5.531 1.663 0.299 0.528 0.857 0.571 CB 1.098 Z: 8 9.809 1.898 0.394 0.673 0.857 0.571 O 1.394 8 residues pruned to eliminate duplicates Z: 7 5.371 1.724 0.242 0.404 0.833 0.333 O 1.359 8 residues pruned to eliminate duplicates Z: 8 3.170 1.747 -0.214 0.455 0.857 0.571 CB 1.066 8 residues pruned to eliminate duplicates Z: 11 15.892 2.131 0.631 0.913 1.000 0.900 CB 1.023 11 residues pruned to eliminate duplicates Z: 11 3.348 1.571 0.228 0.293 0.700 0.200 CB 0.988 Z: 14 23.984 1.869 0.771 0.869 1.000 0.769 O 1.468 14 residues pruned to eliminate duplicates Z: 9 12.246 1.980 0.335 0.756 0.875 0.625 N 1.490 9 residues pruned to eliminate duplicates Z: 8 9.356 1.743 0.312 0.576 1.000 0.429 CB 1.438 Z: 9 11.307 1.807 0.343 0.772 1.000 0.625 CB 1.295 Z: 8 4.465 1.581 0.148 0.651 0.857 0.571 CB 0.942 Z: 11 6.740 1.750 0.195 0.440 0.900 0.600 CB 1.204 Z: 11 9.836 2.025 0.423 0.737 0.800 0.600 CB 1.091 Z: 8 4.185 2.010 0.135 0.630 0.714 0.571 CB 0.859 8 residues pruned to eliminate duplicates Z: 14 16.024 1.998 0.676 0.906 1.000 0.846 CB 0.944 12 residues pruned to eliminate duplicates Z: 8 10.822 1.877 0.424 0.565 1.000 0.571 CB 1.437 Z: 7 8.319 1.914 0.579 0.637 0.833 0.667 CB 1.186 8 residues pruned to eliminate duplicates Z: 6 5.757 1.480 0.996 0.421 0.800 0.600 N 1.184 Z: 14 15.373 2.047 0.621 0.881 0.923 0.769 CB 1.007 14 residues pruned to eliminate duplicates Z: 9 7.264 1.756 0.163 0.727 0.875 0.625 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 8.164 1.835 0.341 0.744 0.714 0.571 CB 1.411 8 residues pruned to eliminate duplicates Z: 10 8.213 1.886 0.266 0.527 0.778 0.222 CB 1.436 Z: 7 4.151 1.630 0.318 0.389 1.000 0.500 CB 0.887 Z: 12 7.085 1.915 0.353 0.417 0.727 0.455 CB 1.236 Z: 15 14.214 1.744 0.488 0.728 0.857 0.571 N 1.391 15 residues pruned to eliminate duplicates Z: 12 13.443 1.802 0.732 0.480 1.000 0.545 N 1.325 8 residues pruned to eliminate duplicates Z: 11 4.836 1.764 0.663 0.307 0.600 0.600 CB 1.077 Z: 6 3.221 1.730 -0.170 0.482 1.000 0.800 CB 1.022 Z: 6 8.035 1.907 0.216 0.870 1.000 0.800 CB 1.132 Z: 15 17.457 1.772 0.644 0.816 0.929 0.500 N 1.311 14 residues pruned to eliminate duplicates Z: 7 3.029 1.958 0.207 0.587 0.833 0.500 CB 0.578 Z: 14 13.660 1.669 0.285 0.795 1.000 0.769 CB 1.364 Z: 7 6.503 1.612 0.424 0.407 1.000 0.500 O 1.274 Z: 15 24.184 2.082 0.578 0.822 1.000 0.786 CB 1.488 15 residues pruned to eliminate duplicates Z: 10 13.570 1.923 0.284 0.761 0.889 0.556 N 1.635 9 residues pruned to eliminate duplicates Z: 6 2.400 1.888 0.160 0.650 1.000 1.000 CB 0.426 Z: 6 8.610 1.838 0.596 0.723 0.800 0.600 CB 1.342 Z: 6 3.176 1.505 0.465 0.591 1.000 0.800 CB 0.590 Z: 6 3.793 1.619 0.224 0.293 0.800 0.400 C 1.348 Z: 11 5.747 1.783 -0.015 0.474 0.800 0.400 N 1.328 Z: 11 13.439 1.853 0.846 0.794 0.900 0.600 CB 1.067 10 residues pruned to eliminate duplicates Z: 12 9.272 1.629 0.363 0.877 0.909 0.727 CB 1.006 12 residues pruned to eliminate duplicates Z: 8 6.259 1.789 0.644 0.523 0.714 0.571 CB 1.101 Z: 14 8.051 1.840 0.194 0.469 0.923 0.615 CB 1.137 12 residues pruned to eliminate duplicates Z: 11 17.912 2.220 0.631 0.857 0.900 0.800 CB 1.281 11 residues pruned to eliminate duplicates Z: 6 10.346 1.982 0.599 0.809 0.800 0.800 CB 1.393 6 residues pruned to eliminate duplicates Z: 10 10.651 1.861 0.739 0.865 0.889 0.556 CB 0.904 12 residues pruned to eliminate duplicates Z: 7 13.813 1.999 0.614 0.729 0.833 0.500 CB 1.708 7 residues pruned to eliminate duplicates Z: 10 11.479 1.940 0.137 0.777 1.000 0.778 CB 1.358 10 residues pruned to eliminate duplicates Z: 7 4.533 1.700 0.156 0.426 1.000 0.667 N 1.017 Z: 11 7.474 1.788 0.188 0.509 0.800 0.300 CB 1.379 18 residues pruned to eliminate duplicates Z: 11 8.034 1.646 0.431 0.597 0.800 0.500 N 1.229 Z: 9 4.058 1.705 0.278 0.414 0.750 0.375 CB 0.960 7 residues pruned to eliminate duplicates Z: 6 7.420 1.713 0.616 0.562 1.000 0.800 CB 1.129 Z: 10 10.985 1.950 0.538 0.863 0.889 0.778 CB 1.008 9 residues pruned to eliminate duplicates Z: 17 8.336 1.838 0.454 0.397 0.812 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 6 2.476 1.615 -0.023 0.425 0.800 0.600 CB 0.948 Z: 8 3.478 1.661 0.456 0.283 0.714 0.429 CB 0.971 Z: 8 4.081 1.473 0.481 0.799 0.857 0.714 CB 0.635 7 residues pruned to eliminate duplicates Z: 7 6.621 1.663 0.303 0.880 1.000 0.833 CB 0.904 7 residues pruned to eliminate duplicates Z: 7 3.316 1.648 0.025 0.516 0.667 0.500 CB 1.183 Z: 12 5.196 1.736 0.377 0.482 0.636 0.182 CB 1.048 7 residues pruned to eliminate duplicates Z: 10 6.140 1.884 0.372 0.363 0.667 0.333 CB 1.376 10 residues pruned to eliminate duplicates Z: 11 2.959 1.826 0.456 0.670 0.600 0.400 CB 0.501 11 residues pruned to eliminate duplicates Z: 6 5.633 2.015 -0.228 0.777 1.000 0.800 CB 1.267 6 residues pruned to eliminate duplicates Z: 6 5.103 1.656 0.502 0.472 0.800 0.400 CB 1.180 Z: 7 2.119 1.363 0.225 0.477 0.667 0.333 N 0.795 6 residues pruned to eliminate duplicates Z: 9 4.717 1.651 0.197 0.394 0.750 0.250 CB 1.259 Z: 9 4.804 1.961 0.540 0.553 0.500 0.500 N 1.068 9 residues pruned to eliminate duplicates Z: 8 7.549 1.347 1.014 0.748 0.857 0.571 CB 0.983 Z: 6 2.139 1.589 0.048 0.596 0.800 0.600 CB 0.655 Z: 6 3.202 1.638 0.569 0.299 0.600 0.400 N 1.161 Z: 6 2.129 1.423 0.465 0.300 0.600 0.400 CB 0.952 Z: 9 9.020 2.120 -0.121 0.765 0.875 0.625 CB 1.547 9 residues pruned to eliminate duplicates 6 1.787 1.251 0.997 0.415 0.400 0.200 CB 0.875 ? Z: 6 4.642 1.498 0.703 0.399 0.800 0.200 N 1.131 Z: 7 4.796 1.755 0.351 0.513 1.000 0.500 CB 0.815 Z: 9 3.973 1.460 0.402 0.490 0.750 0.625 N 0.924 Z: 9 3.911 1.742 0.496 0.243 0.625 0.375 CB 1.142 Z: 8 4.091 1.695 0.424 0.576 0.857 0.857 CB 0.695 7 residues pruned to eliminate duplicates Z: 6 8.131 1.831 0.305 0.766 1.000 0.800 CB 1.202 Z: 11 3.488 1.546 0.248 0.372 0.800 0.400 CB 0.819 Z: 11 6.272 1.775 0.379 0.416 0.900 0.700 CB 0.983 11 residues pruned to eliminate duplicates Z: 7 6.573 1.675 0.439 0.721 0.833 0.500 N 1.094 7 residues pruned to eliminate duplicates Z: 12 11.193 2.079 0.482 0.789 0.909 0.727 CB 0.935 10 residues pruned to eliminate duplicates Z: 6 3.365 1.530 0.485 0.802 1.000 0.600 CB 0.509 6 residues pruned to eliminate duplicates Z: 6 11.259 2.073 0.657 0.626 1.000 0.400 CB 1.302 Z: 9 14.749 1.954 0.351 0.816 1.000 0.875 O 1.501 9 residues pruned to eliminate duplicates Z: 8 3.335 1.481 0.754 0.167 0.714 0.286 CB 1.019 Z: 6 4.389 1.497 0.694 0.334 0.800 0.600 C 1.160 Z: 6 6.031 1.723 0.459 0.619 1.000 0.600 CB 0.959 Z: 6 3.494 1.675 0.662 0.290 0.600 0.400 CB 1.183 Z: 6 3.903 1.630 0.533 0.547 0.800 0.400 CB 0.834 5 residues pruned to eliminate duplicates Z: 11 9.228 1.454 0.698 0.763 0.900 0.500 CB 1.040 8 residues pruned to eliminate duplicates Z: 7 5.012 1.841 0.152 0.420 0.833 0.500 CB 1.259 7 residues pruned to eliminate duplicates Z: 8 4.809 1.817 0.285 0.578 1.000 0.429 CB 0.722 Z: 7 4.798 1.571 0.838 0.355 0.667 0.500 CB 1.190 Z: 6 2.214 1.325 0.478 0.260 0.600 0.200 N 1.109 Z: 7 10.239 1.962 0.409 0.716 0.833 0.500 N 1.492 8 residues pruned to eliminate duplicates Z: 17 21.004 2.172 0.407 0.636 0.938 0.625 CB 1.613 17 residues pruned to eliminate duplicates Z: 6 2.756 1.758 0.432 0.241 0.600 0.400 CB 1.101 Z: 7 5.023 1.567 0.367 0.545 1.000 0.500 CB 0.917 Z: 8 3.461 1.356 0.436 0.444 0.714 0.571 N 0.996 Z: 11 5.802 1.693 0.490 0.411 0.800 0.500 CB 0.999 8 residues pruned to eliminate duplicates Z: 8 3.397 1.680 0.164 0.286 0.857 0.571 CB 0.975 Z: 7 3.481 1.548 -0.098 0.395 1.000 0.500 CB 1.136 6 0.794 1.205 -0.182 0.297 0.800 0.400 CB 0.565 ? Z: 7 6.118 1.277 0.666 0.805 0.833 0.500 N 1.080 Z: 7 2.877 1.792 0.375 0.303 0.500 0.500 N 1.188 Z: 8 3.357 1.552 0.504 0.407 0.714 0.429 CB 0.839 Z: 10 3.802 1.682 0.178 0.591 0.778 0.667 CB 0.754 Z: 21 7.663 1.735 0.406 0.357 0.750 0.350 CB 1.094 6 residues pruned to eliminate duplicates Z: 9 5.668 1.565 1.141 0.389 0.625 0.500 N 1.076 Z: 9 4.981 1.816 0.118 0.703 0.750 0.625 CB 0.962 Z: 7 6.735 1.553 0.258 0.689 1.000 0.667 C 1.183 Z: 9 11.198 1.924 0.388 0.621 1.000 0.750 CB 1.323 11 residues pruned to eliminate duplicates Z: 12 3.374 1.448 0.602 0.255 0.545 0.273 CB 1.065 Z: 6 4.552 1.746 0.431 0.535 0.600 0.600 N 1.312 Z: 6 3.777 1.706 0.710 0.282 0.600 0.400 CB 1.235 6 residues pruned to eliminate duplicates Z: 6 2.182 1.751 0.398 0.149 0.600 0.200 CB 1.023 6 residues pruned to eliminate duplicates Z: 7 8.214 2.028 0.415 0.798 1.000 0.833 CB 0.901 7 residues pruned to eliminate duplicates Z: 7 4.485 1.327 0.592 0.807 0.833 0.667 N 0.795 Z: 7 2.678 1.638 0.175 0.717 0.500 0.500 CB 0.934 7 residues pruned to eliminate duplicates Z: 11 10.860 1.773 0.580 0.597 0.800 0.700 N 1.396 Z: 6 2.401 1.688 0.445 0.218 0.600 0.600 CB 1.021 6 residues pruned to eliminate duplicates Z: 17 22.380 1.903 0.715 0.829 1.000 0.812 CB 1.290 14 residues pruned to eliminate duplicates Z: 8 5.646 1.449 0.546 0.680 0.857 0.429 N 0.942 Z: 7 2.924 1.371 0.401 0.382 1.000 0.667 CB 0.705 Z: 10 5.633 1.843 0.095 0.663 0.778 0.444 CB 1.029 Z: 6 6.027 1.411 0.975 0.646 1.000 0.600 CB 0.844 Z: 6 9.256 1.584 0.987 0.787 1.000 0.800 CB 1.022 7 residues pruned to eliminate duplicates Z: 6 5.130 1.586 0.258 0.423 1.000 0.600 CB 1.245 Z: 8 3.523 1.453 0.235 0.382 0.714 0.571 N 1.178 Z: 6 2.305 1.455 0.158 0.284 0.800 0.600 O 0.976 Z: 9 5.328 1.559 0.488 0.422 0.875 0.500 CB 1.006 Z: 7 2.487 1.356 0.875 0.615 0.667 0.333 O 0.537 Z: 12 15.819 1.983 1.175 0.762 0.818 0.545 CB 1.071 13 residues pruned to eliminate duplicates Z: 7 2.760 1.356 0.208 0.255 0.833 0.333 CB 1.093 Z: 10 5.216 1.891 0.000 0.492 0.889 0.222 CB 1.043 Z: 9 2.876 1.535 0.323 0.154 0.750 0.250 N 1.022 9 residues pruned to eliminate duplicates Z: 9 4.720 1.457 0.629 0.373 0.875 0.375 CB 0.920 Z: 7 3.897 1.448 0.657 0.434 1.000 0.500 CB 0.710 Z: 6 3.095 2.029 -0.117 0.466 0.800 0.400 N 1.000 Z: 8 4.497 1.518 0.425 0.427 0.714 0.429 CB 1.186 Z: 6 4.928 1.678 0.560 0.588 1.000 0.600 CB 0.774 Z: 6 2.980 1.599 0.039 0.410 1.000 0.800 CB 0.881 6 residues pruned to eliminate duplicates Z: 7 9.036 1.583 0.695 0.827 1.000 0.833 CB 1.036 7 residues pruned to eliminate duplicates Z: 8 4.829 1.761 0.152 0.873 1.000 0.714 CB 0.655 8 residues pruned to eliminate duplicates Z: 13 18.929 2.140 0.526 0.865 0.917 0.667 CB 1.337 13 residues pruned to eliminate duplicates Z: 6 4.320 1.295 0.286 0.853 1.000 0.800 CB 0.857 Z: 7 4.035 1.595 0.609 0.239 0.667 0.333 N 1.302 Z: 6 3.338 1.777 0.110 0.383 0.600 0.600 CB 1.429 Z: 6 5.283 1.692 0.787 0.835 0.600 0.600 CA 0.976 6 residues pruned to eliminate duplicates Z: 6 9.456 1.658 0.595 0.757 1.000 0.600 N 1.272 8 residues pruned to eliminate duplicates Z: 6 4.641 1.516 0.350 0.595 0.800 0.800 CB 1.158 6 residues pruned to eliminate duplicates Z: 11 18.834 2.004 0.535 0.777 1.000 0.900 CB 1.516 11 residues pruned to eliminate duplicates Z: 11 2.955 1.344 0.536 0.198 0.700 0.400 O 0.926 Z: 7 7.253 1.634 0.256 0.869 1.000 1.000 O 1.053 Z: 8 4.640 1.572 0.656 0.285 0.714 0.286 N 1.202 Z: 11 9.145 1.711 0.484 0.560 0.900 0.400 N 1.194 Z: 8 3.256 1.524 0.129 0.333 0.714 0.429 N 1.203 22 residues pruned to eliminate duplicates Z: 10 7.903 1.604 0.729 0.501 0.778 0.444 O 1.219 7 1.605 1.630 0.150 0.083 0.500 0.167 CB 1.199 ? Z: 12 12.541 1.904 0.583 0.579 0.909 0.636 CB 1.279 10 residues pruned to eliminate duplicates Z: 13 11.089 1.833 0.514 0.622 0.833 0.750 CB 1.234 13 residues pruned to eliminate duplicates Z: 6 3.635 1.291 0.175 0.760 1.000 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 16 4.425 1.657 0.301 0.274 0.667 0.467 CB 1.027 Z: 6 5.560 1.786 0.368 0.417 0.800 0.600 CB 1.387 Z: 8 3.521 1.557 0.242 0.362 0.714 0.286 CB 1.118 Z: 8 8.007 1.696 0.156 0.684 1.000 0.857 O 1.303 5 residues pruned to eliminate duplicates Z: 8 9.817 1.762 0.600 0.627 0.857 0.429 N 1.363 8 residues pruned to eliminate duplicates Z: 10 5.689 1.567 0.626 0.374 0.778 0.333 CB 1.095 Z: 13 13.586 1.638 0.371 0.859 1.000 0.917 CB 1.285 11 residues pruned to eliminate duplicates Z: 8 2.731 1.462 0.276 0.243 0.714 0.429 CB 1.043 Z: 7 3.135 1.114 0.430 0.503 1.000 0.833 CB 0.802 Z: 6 3.792 1.080 0.677 0.865 1.000 0.800 CB 0.686 Z: 6 2.727 1.653 -0.106 0.685 1.000 0.400 CB 0.696 6 residues pruned to eliminate duplicates Z: 8 6.273 1.861 0.035 0.560 0.857 0.429 CB 1.355 Z: 11 3.786 1.706 0.006 0.315 0.800 0.400 N 1.069 Z: 7 7.304 2.060 0.142 0.445 0.833 0.667 CB 1.610 7 residues pruned to eliminate duplicates 7 1.315 1.596 -0.164 0.266 0.667 0.333 CB 0.787 ? Z: 14 10.326 1.681 0.324 0.574 1.000 0.769 CB 1.199 14 residues pruned to eliminate duplicates Z: 14 14.224 1.994 0.764 0.883 0.923 0.846 CB 0.879 14 residues pruned to eliminate duplicates Z: 14 17.082 1.784 0.610 0.820 1.000 0.692 CB 1.250 13 residues pruned to eliminate duplicates Z: 8 3.696 1.472 0.065 0.391 1.000 0.429 CB 1.000 Z: 6 3.104 1.770 -0.187 0.292 1.000 0.600 C 1.218 6 residues pruned to eliminate duplicates Z: 8 9.834 2.130 0.297 0.454 1.000 0.714 CB 1.410 8 residues pruned to eliminate duplicates Z: 6 3.905 1.529 0.937 0.448 0.600 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 8 2.683 1.607 0.015 0.234 0.857 0.571 CB 0.988 8 residues pruned to eliminate duplicates Z: 10 2.822 1.313 0.311 0.317 0.667 0.222 N 1.003 Z: 17 11.778 1.893 0.594 0.597 0.750 0.625 CB 1.186 17 residues pruned to eliminate duplicates Z: 6 3.137 1.410 0.698 0.437 0.600 0.400 O 1.042 7 1.664 1.013 0.292 0.285 1.000 0.167 N 0.661 ? 6 1.587 1.398 0.042 0.100 0.800 0.200 N 1.014 ? Z: 9 4.874 1.735 0.323 0.448 0.750 0.500 CB 1.056 9 residues pruned to eliminate duplicates 6 1.178 1.319 0.911 0.294 0.400 0.400 CB 0.658 ? Z: 6 2.520 1.198 0.331 0.413 0.800 0.600 C 0.968 Z: 6 3.669 1.482 1.019 0.373 0.800 0.600 N 0.785 Z: 11 6.047 1.710 0.617 0.500 0.800 0.400 CB 0.865 Z: 10 9.504 2.094 0.530 0.499 0.778 0.556 CB 1.273 10 residues pruned to eliminate duplicates Z: 6 2.987 1.395 0.587 0.244 0.800 0.400 N 1.015 Z: 7 2.021 1.556 0.182 0.083 0.833 0.500 CB 0.923 Z: 7 10.102 1.545 0.587 0.776 1.000 0.667 N 1.318 6 residues pruned to eliminate duplicates Z: 11 7.047 1.740 0.408 0.468 0.900 0.500 CB 1.045 11 residues pruned to eliminate duplicates Z: 7 4.008 1.691 0.711 0.238 0.833 0.333 CB 0.919 Z: 9 2.941 1.559 0.686 0.329 0.625 0.250 CB 0.764 7 residues pruned to eliminate duplicates Z: 9 4.075 1.672 0.246 0.232 0.750 0.250 CB 1.259 Z: 8 4.753 1.321 0.745 0.315 0.857 0.571 CB 1.115 8 1.656 1.386 0.431 0.071 0.571 0.286 CB 0.967 ? Z: 10 7.631 1.968 0.283 0.610 1.000 0.667 CB 0.908 10 residues pruned to eliminate duplicates Z: 6 3.150 1.675 0.299 0.519 0.800 0.400 CB 0.794 Z: 10 8.659 1.819 0.215 0.526 0.889 0.556 N 1.432 10 residues pruned to eliminate duplicates Z: 15 10.484 1.996 0.123 0.548 0.786 0.571 CB 1.518 14 residues pruned to eliminate duplicates Z: 9 3.504 1.681 0.258 0.295 0.625 0.250 CB 1.179 Z: 17 17.574 1.969 0.501 0.662 0.938 0.750 CB 1.364 13 residues pruned to eliminate duplicates Z: 8 11.574 1.631 0.540 0.826 1.000 0.714 CB 1.314 8 residues pruned to eliminate duplicates Z: 10 3.472 1.657 0.349 0.387 0.444 0.333 N 1.314 10 residues pruned to eliminate duplicates Z: 6 4.683 1.165 0.504 0.861 1.000 0.800 O 0.878 6 1.477 1.185 0.544 0.298 0.600 0.600 CB 0.754 ? Z: 7 2.520 1.451 0.209 0.120 0.833 0.333 CB 1.136 Z: 6 3.579 1.835 0.076 0.551 0.800 0.200 N 0.964 6 1.845 1.117 0.616 0.464 0.800 0.600 CB 0.593 ? Z: 6 3.364 1.185 0.557 0.529 1.000 0.400 N 0.793 Z: 9 5.005 1.818 0.143 0.571 0.875 0.375 CB 0.908 9 residues pruned to eliminate duplicates Z: 7 4.472 1.961 0.300 0.519 0.667 0.500 N 1.053 7 residues pruned to eliminate duplicates Z: 12 6.052 1.745 0.245 0.476 0.818 0.273 CB 1.052 Using tripeptides from previous cycle as seeds Z: 8 4.453 1.494 0.692 0.522 0.714 0.286 CB 0.912 9 residues pruned to eliminate duplicates Z: 7 2.635 1.654 0.396 0.236 0.667 0.333 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 4.995 1.928 0.424 0.476 0.600 0.400 CB 1.389 7 residues pruned to eliminate duplicates Z: 8 2.980 1.348 0.584 0.442 0.714 0.286 CB 0.784 Z: 9 7.040 1.774 0.655 0.842 0.875 0.750 CB 0.722 10 residues pruned to eliminate duplicates Z: 11 8.457 1.724 0.755 0.872 0.900 0.700 CB 0.716 9 residues pruned to eliminate duplicates Z: 7 7.133 1.813 0.220 0.860 1.000 0.500 CB 0.968 7 residues pruned to eliminate duplicates Z: 10 8.535 1.711 0.241 0.756 1.000 0.333 CB 1.067 10 residues pruned to eliminate duplicates Z: 8 6.205 1.912 0.126 0.795 0.857 0.429 CB 0.982 8 residues pruned to eliminate duplicates Z: 12 10.756 1.852 0.364 0.568 0.909 0.273 CB 1.322 11 residues pruned to eliminate duplicates Z: 7 4.153 1.465 0.461 0.462 0.833 0.333 CB 0.988 Z: 6 5.598 1.675 0.216 0.482 1.000 0.000 N 1.252 Z: 6 3.173 1.817 0.254 0.509 0.400 0.000 O 1.544 6 residues pruned to eliminate duplicates Z: 12 8.804 1.753 0.405 0.556 0.727 0.455 CB 1.403 17 residues pruned to eliminate duplicates Z: 6 4.646 1.555 0.349 0.469 0.800 0.200 O 1.278 6 residues pruned to eliminate duplicates Z: 13 12.234 1.863 0.459 0.619 0.917 0.333 CB 1.267 13 residues pruned to eliminate duplicates Z: 6 3.926 1.530 0.607 0.344 0.800 0.600 O 1.058 6 residues pruned to eliminate duplicates Z: 12 9.898 1.858 0.376 0.513 0.818 0.364 N 1.409 12 residues pruned to eliminate duplicates Z: 9 4.152 1.853 0.279 0.252 0.625 0.250 CB 1.319 9 residues pruned to eliminate duplicates Z: 6 7.418 2.060 0.038 0.576 1.000 0.800 CB 1.443 6 residues pruned to eliminate duplicates Z: 11 6.094 1.747 0.248 0.407 0.800 0.600 CB 1.218 8 residues pruned to eliminate duplicates Z: 8 7.566 1.688 0.356 0.511 0.857 0.857 N 1.441 7 residues pruned to eliminate duplicates Z: 9 9.134 1.459 0.461 0.774 1.000 1.000 CB 1.188 9 residues pruned to eliminate duplicates Z: 8 6.286 1.662 0.284 0.613 0.857 0.857 CB 1.167 8 residues pruned to eliminate duplicates Z: 7 8.350 1.869 0.266 0.469 1.000 0.333 O 1.487 7 residues pruned to eliminate duplicates Z: 7 8.222 1.889 0.308 0.586 0.833 0.667 CB 1.501 7 residues pruned to eliminate duplicates Z: 7 3.804 1.595 0.312 0.541 0.667 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 6 3.784 1.892 0.457 0.307 0.600 0.400 N 1.269 Z: 6 3.794 1.761 0.428 0.416 0.800 0.200 CB 0.921 6 residues pruned to eliminate duplicates Z: 6 5.514 1.907 0.193 0.598 0.800 0.400 CB 1.234 Z: 9 7.089 1.521 0.647 0.512 0.875 0.625 N 1.130 9 residues pruned to eliminate duplicates Z: 10 5.479 1.902 0.363 0.277 0.667 0.333 CB 1.360 20 residues pruned to eliminate duplicates Z: 7 5.134 1.280 0.728 0.796 0.833 0.667 O 0.878 Z: 8 3.929 1.395 0.657 0.616 0.714 0.571 O 0.806 6 residues pruned to eliminate duplicates Z: 8 5.408 1.404 0.676 0.623 0.857 0.429 O 0.902 8 residues pruned to eliminate duplicates Z: 8 7.229 1.426 0.941 0.620 0.857 0.571 N 1.028 9 residues pruned to eliminate duplicates Z: 9 10.981 1.656 0.700 0.682 0.875 0.750 CB 1.334 9 residues pruned to eliminate duplicates Z: 9 7.300 1.836 0.299 0.485 0.875 0.500 N 1.256 9 residues pruned to eliminate duplicates Z: 9 7.188 1.871 0.199 0.484 0.875 0.500 N 1.316 15 residues pruned to eliminate duplicates Z: 9 6.305 1.637 0.267 0.541 0.875 0.500 O 1.180 9 residues pruned to eliminate duplicates Z: 8 8.383 1.773 0.482 0.468 1.000 0.429 CB 1.245 8 residues pruned to eliminate duplicates Z: 8 6.966 1.773 0.423 0.433 0.857 0.286 CB 1.304 8 residues pruned to eliminate duplicates Z: 8 6.362 1.711 0.479 0.347 0.857 0.286 CB 1.308 8 residues pruned to eliminate duplicates Z: 7 6.320 1.819 0.205 0.529 0.833 0.667 CB 1.373 7 residues pruned to eliminate duplicates Z: 8 6.034 1.729 0.352 0.420 0.857 0.429 CB 1.238 8 residues pruned to eliminate duplicates Z: 12 8.068 1.676 0.303 0.401 0.909 0.545 N 1.360 12 residues pruned to eliminate duplicates Z: 13 6.387 1.700 0.303 0.388 0.750 0.500 N 1.250 13 residues pruned to eliminate duplicates Z: 11 7.967 1.778 0.227 0.426 0.900 0.400 N 1.385 12 residues pruned to eliminate duplicates Z: 9 7.465 1.740 0.494 0.463 0.750 0.125 O 1.406 9 residues pruned to eliminate duplicates Z: 11 6.208 1.737 0.303 0.429 0.800 0.400 N 1.167 11 residues pruned to eliminate duplicates Z: 14 4.389 1.603 0.155 0.265 0.769 0.385 N 1.117 14 residues pruned to eliminate duplicates Z: 9 5.304 1.794 0.421 0.270 0.750 0.250 CB 1.274 9 residues pruned to eliminate duplicates Z: 6 4.176 1.932 0.393 0.235 0.800 0.400 CB 1.180 6 residues pruned to eliminate duplicates Z: 6 6.714 1.623 0.646 0.643 1.000 0.400 CB 0.983 6 residues pruned to eliminate duplicates Z: 8 4.903 1.545 0.472 0.467 0.857 0.143 CB 0.983 9 residues pruned to eliminate duplicates Z: 6 4.640 1.946 0.030 0.287 0.800 0.600 CB 1.644 7 residues pruned to eliminate duplicates Z: 13 17.291 1.861 0.300 0.790 1.000 0.583 O 1.600 13 residues pruned to eliminate duplicates Z: 8 8.961 1.916 0.771 0.625 0.857 0.429 CB 1.035 8 residues pruned to eliminate duplicates Z: 11 9.267 1.970 0.771 0.408 0.600 0.300 CB 1.541 11 residues pruned to eliminate duplicates Z: 9 9.306 1.926 0.509 0.623 0.875 0.500 CB 1.152 9 residues pruned to eliminate duplicates Z: 11 16.287 1.884 0.641 0.717 1.000 0.700 N 1.369 11 residues pruned to eliminate duplicates Z: 10 13.534 2.019 0.353 0.759 1.000 0.556 CB 1.312 10 residues pruned to eliminate duplicates Z: 11 10.033 1.883 0.109 0.702 1.000 0.700 CB 1.264 11 residues pruned to eliminate duplicates Z: 12 11.305 1.859 0.383 0.625 0.818 0.545 N 1.441 12 residues pruned to eliminate duplicates Z: 15 15.668 1.836 0.585 0.644 0.857 0.429 CB 1.468 14 residues pruned to eliminate duplicates Z: 13 16.532 1.868 0.609 0.799 0.833 0.500 N 1.467 13 residues pruned to eliminate duplicates Z: 12 8.894 1.873 0.223 0.696 0.727 0.455 CB 1.346 12 residues pruned to eliminate duplicates Z: 15 15.408 1.861 0.397 0.729 0.857 0.714 CB 1.504 15 residues pruned to eliminate duplicates Z: 11 18.253 2.074 0.725 0.832 1.000 0.600 CB 1.211 11 residues pruned to eliminate duplicates Z: 28 15.375 2.025 0.302 0.416 0.852 0.370 CB 1.438 35 residues pruned to eliminate duplicates Z: 10 11.878 2.032 0.212 0.724 0.778 0.556 N 1.689 10 residues pruned to eliminate duplicates Z: 12 5.512 1.942 0.060 0.419 0.636 0.273 CB 1.380 12 residues pruned to eliminate duplicates Z: 8 8.601 2.060 0.385 0.530 0.714 0.286 N 1.548 8 residues pruned to eliminate duplicates Z: 12 14.002 2.118 0.443 0.669 0.818 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 15 15.200 2.016 0.693 0.584 0.857 0.500 CB 1.281 13 residues pruned to eliminate duplicates Z: 9 19.563 2.145 0.645 0.850 1.000 0.750 CB 1.452 12 residues pruned to eliminate duplicates Z: 10 22.076 2.092 0.736 0.878 1.000 0.889 N 1.471 10 residues pruned to eliminate duplicates Z: 9 7.010 2.000 0.242 0.349 0.875 0.500 CB 1.343 7 residues pruned to eliminate duplicates Z: 9 6.334 1.749 0.850 0.394 0.750 0.375 CB 1.032 8 residues pruned to eliminate duplicates Z: 6 2.203 1.581 0.516 0.100 0.600 0.200 N 1.142 Z: 6 4.997 1.787 0.368 0.478 1.000 0.800 CB 0.935 6 residues pruned to eliminate duplicates Z: 8 10.340 2.202 0.131 0.566 1.000 0.571 CB 1.471 14 residues pruned to eliminate duplicates Z: 12 8.520 1.918 0.103 0.403 0.909 0.636 CB 1.478 12 residues pruned to eliminate duplicates Z: 8 7.412 2.010 0.078 0.465 1.000 0.571 CB 1.339 6 residues pruned to eliminate duplicates Z: 6 4.793 1.457 0.805 0.487 0.800 0.400 N 1.033 5 residues pruned to eliminate duplicates Z: 7 3.641 1.710 0.494 0.280 0.667 0.167 N 1.118 7 residues pruned to eliminate duplicates Z: 9 4.345 1.764 0.289 0.264 0.625 0.125 O 1.415 9 residues pruned to eliminate duplicates Z: 12 4.665 1.631 0.338 0.298 0.636 0.091 O 1.269 14 residues pruned to eliminate duplicates Z: 11 13.732 2.025 0.157 0.626 1.000 0.600 CB 1.646 11 residues pruned to eliminate duplicates Z: 17 9.085 1.779 0.645 0.269 0.812 0.250 N 1.242 17 residues pruned to eliminate duplicates Z: 18 14.358 2.007 0.250 0.501 0.882 0.412 CB 1.572 19 residues pruned to eliminate duplicates Z: 11 8.585 1.976 -0.040 0.850 1.000 0.800 CB 1.060 11 residues pruned to eliminate duplicates Z: 15 11.840 2.072 0.392 0.503 0.714 0.571 N 1.531 15 residues pruned to eliminate duplicates Z: 16 16.919 2.007 0.501 0.542 0.933 0.533 N 1.491 17 residues pruned to eliminate duplicates Z: 9 10.154 1.905 0.305 0.601 0.875 0.500 CA 1.499 9 residues pruned to eliminate duplicates Z: 6 9.430 2.174 0.079 0.704 1.000 0.200 N 1.494 6 residues pruned to eliminate duplicates Z: 18 15.038 1.982 0.358 0.483 0.882 0.471 N 1.563 17 residues pruned to eliminate duplicates Z: 8 6.921 2.173 0.003 0.570 0.714 0.571 O 1.571 8 residues pruned to eliminate duplicates Z: 15 8.094 1.556 0.598 0.468 0.786 0.357 N 1.144 15 residues pruned to eliminate duplicates Z: 10 3.785 1.575 0.827 0.415 0.667 0.222 CB 0.719 Z: 9 3.070 1.436 0.393 0.496 0.500 0.125 N 1.089 9 residues pruned to eliminate duplicates Z: 8 6.194 1.599 0.540 0.541 0.714 0.286 CB 1.278 11 residues pruned to eliminate duplicates 7 1.610 1.137 0.997 0.083 0.667 0.167 O 0.744 ? Z: 8 5.730 1.479 0.629 0.442 0.857 0.571 CB 1.113 6 residues pruned to eliminate duplicates Z: 6 8.567 1.524 1.016 0.659 1.000 0.400 N 1.077 7 residues pruned to eliminate duplicates Z: 6 7.439 1.736 0.768 0.668 0.800 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 6 2.589 1.756 0.209 0.263 0.800 0.400 CB 0.893 5 residues pruned to eliminate duplicates Z: 8 8.320 1.649 0.617 0.720 1.000 0.571 CB 0.967 9 residues pruned to eliminate duplicates Z: 8 15.427 1.971 0.445 0.794 1.000 0.857 CB 1.581 8 residues pruned to eliminate duplicates Z: 10 10.556 1.869 0.455 0.675 0.889 0.667 N 1.239 10 residues pruned to eliminate duplicates Z: 10 15.480 1.814 0.446 0.822 1.000 0.778 N 1.488 10 residues pruned to eliminate duplicates Z: 10 11.768 1.883 0.366 0.661 1.000 0.889 N 1.314 10 residues pruned to eliminate duplicates Z: 9 10.508 1.738 0.287 0.775 0.875 0.750 O 1.489 9 residues pruned to eliminate duplicates Z: 16 8.994 1.648 0.460 0.472 0.800 0.467 N 1.242 14 residues pruned to eliminate duplicates Z: 13 15.147 1.710 0.565 0.862 1.000 1.000 CB 1.200 12 residues pruned to eliminate duplicates Z: 13 14.622 1.681 0.472 0.782 1.000 0.667 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 10.719 1.718 0.499 0.646 0.833 0.583 N 1.257 13 residues pruned to eliminate duplicates Z: 15 11.243 1.642 0.302 0.660 1.000 0.857 N 1.211 15 residues pruned to eliminate duplicates Z: 7 2.611 1.855 0.346 0.141 0.500 0.167 O 1.332 21 residues pruned to eliminate duplicates Z: 13 7.597 1.953 0.474 0.135 0.750 0.083 CB 1.601 13 residues pruned to eliminate duplicates Z: 10 8.324 1.944 0.619 0.326 0.778 0.333 N 1.371 10 residues pruned to eliminate duplicates Z: 12 10.280 1.990 0.364 0.268 0.909 0.545 N 1.634 12 residues pruned to eliminate duplicates Z: 13 8.596 1.883 0.304 0.324 0.833 0.417 CB 1.473 13 residues pruned to eliminate duplicates Z: 15 15.362 2.047 0.399 0.551 0.857 0.357 CB 1.592 15 residues pruned to eliminate duplicates Z: 8 6.530 1.989 0.201 0.621 0.571 0.143 O 1.612 8 residues pruned to eliminate duplicates Z: 18 12.479 1.965 0.437 0.473 0.706 0.294 CB 1.561 15 residues pruned to eliminate duplicates Z: 9 14.151 2.108 0.460 0.666 0.875 0.125 CB 1.594 9 residues pruned to eliminate duplicates Z: 8 8.058 2.059 0.581 0.659 0.571 0.143 CB 1.413 8 residues pruned to eliminate duplicates Z: 17 24.098 2.240 0.395 0.660 1.000 0.438 CB 1.662 23 residues pruned to eliminate duplicates Z: 17 19.323 2.188 0.271 0.760 0.875 0.562 CB 1.576 17 residues pruned to eliminate duplicates Z: 14 22.097 2.283 0.376 0.698 1.000 0.615 CB 1.629 14 residues pruned to eliminate duplicates Z: 14 17.744 1.950 0.612 0.663 0.923 0.692 CB 1.459 14 residues pruned to eliminate duplicates Z: 16 22.998 2.269 0.471 0.756 0.933 0.667 CB 1.518 16 residues pruned to eliminate duplicates Z: 12 14.092 1.996 0.578 0.454 0.909 0.455 N 1.555 11 residues pruned to eliminate duplicates Z: 16 22.209 2.057 0.512 0.834 1.000 0.600 CB 1.383 16 residues pruned to eliminate duplicates Z: 19 21.689 2.146 0.410 0.720 1.000 0.722 CB 1.384 19 residues pruned to eliminate duplicates Z: 16 25.926 2.284 0.457 0.751 1.000 0.600 CB 1.607 18 residues pruned to eliminate duplicates Z: 15 20.592 2.054 0.512 0.840 0.929 0.643 CB 1.424 15 residues pruned to eliminate duplicates Z: 17 24.895 2.285 0.452 0.710 0.938 0.562 CB 1.654 16 residues pruned to eliminate duplicates Z: 16 17.094 2.014 0.560 0.781 0.800 0.467 CB 1.371 16 residues pruned to eliminate duplicates Z: 22 17.934 2.030 0.510 0.581 0.857 0.571 CB 1.379 22 residues pruned to eliminate duplicates Z: 15 11.359 2.033 0.498 0.568 0.786 0.429 CB 1.189 15 residues pruned to eliminate duplicates Z: 21 18.876 2.058 0.494 0.607 0.900 0.700 CB 1.378 21 residues pruned to eliminate duplicates Z: 20 21.171 2.036 0.679 0.716 0.947 0.579 CB 1.234 20 residues pruned to eliminate duplicates Z: 12 14.559 1.965 0.782 0.862 0.818 0.818 CB 1.125 12 residues pruned to eliminate duplicates Z: 10 13.772 1.945 0.764 0.827 1.000 0.667 CB 1.009 10 residues pruned to eliminate duplicates Z: 10 11.628 2.020 0.421 0.678 0.667 0.444 CB 1.719 10 residues pruned to eliminate duplicates Z: 12 12.969 2.043 0.285 0.515 0.909 0.273 CB 1.614 12 residues pruned to eliminate duplicates Z: 14 12.576 1.963 0.622 0.401 0.769 0.385 CB 1.581 12 residues pruned to eliminate duplicates Z: 12 13.107 1.753 0.562 0.698 0.909 0.545 N 1.324 11 residues pruned to eliminate duplicates Z: 9 12.847 2.117 0.241 0.619 0.875 0.375 O 1.766 9 residues pruned to eliminate duplicates Z: 11 14.244 2.100 0.741 0.418 0.800 0.300 CB 1.678 10 residues pruned to eliminate duplicates Z: 12 16.071 1.871 0.777 0.558 0.909 0.455 CB 1.515 12 residues pruned to eliminate duplicates Z: 12 19.133 2.040 0.691 0.559 0.909 0.636 CB 1.736 13 residues pruned to eliminate duplicates Z: 10 6.567 1.660 0.569 0.412 0.889 0.444 CB 1.037 8 residues pruned to eliminate duplicates Z: 7 9.142 1.715 0.473 0.706 1.000 0.667 CB 1.225 7 residues pruned to eliminate duplicates Z: 21 11.845 1.849 0.622 0.455 0.700 0.450 CB 1.322 21 residues pruned to eliminate duplicates Z: 7 8.738 1.790 0.590 0.661 0.833 0.500 CB 1.296 6 residues pruned to eliminate duplicates Z: 8 4.812 1.587 0.572 0.397 0.714 0.714 O 1.137 7 residues pruned to eliminate duplicates Z: 9 8.323 1.525 0.589 0.554 0.875 0.375 N 1.316 8 residues pruned to eliminate duplicates Z: 13 6.068 1.476 0.275 0.797 0.833 0.500 CB 0.862 10 residues pruned to eliminate duplicates Z: 9 6.707 1.736 0.400 0.736 0.750 0.375 CB 1.053 9 residues pruned to eliminate duplicates Z: 11 5.262 1.727 0.217 0.504 0.800 0.300 CB 0.985 12 residues pruned to eliminate duplicates Z: 9 7.020 1.766 0.296 0.763 0.875 0.375 CB 0.981 10 residues pruned to eliminate duplicates Z: 7 7.841 1.878 0.456 0.789 1.000 0.500 CB 0.908 7 residues pruned to eliminate duplicates Z: 7 5.753 1.896 0.060 0.740 1.000 0.333 CB 0.942 7 residues pruned to eliminate duplicates Z: 9 8.445 1.821 0.493 0.580 1.000 0.375 CB 1.017 9 residues pruned to eliminate duplicates Z: 9 3.998 1.752 -0.117 0.555 0.750 0.125 CB 1.155 9 residues pruned to eliminate duplicates Z: 8 9.294 1.725 0.647 0.559 0.857 0.286 CB 1.361 8 residues pruned to eliminate duplicates Z: 8 13.624 1.607 0.869 0.790 1.000 0.857 N 1.329 8 residues pruned to eliminate duplicates Z: 7 9.507 1.486 1.091 0.718 1.000 0.667 N 1.025 7 residues pruned to eliminate duplicates Z: 9 14.328 1.725 0.739 0.798 1.000 0.750 N 1.301 9 residues pruned to eliminate duplicates Z: 8 12.499 1.629 0.690 0.735 1.000 0.571 N 1.389 8 residues pruned to eliminate duplicates Z: 8 11.578 1.654 0.564 0.749 1.000 0.571 N 1.354 8 residues pruned to eliminate duplicates Z: 7 6.780 1.642 0.917 0.515 0.667 0.333 CA 1.299 7 residues pruned to eliminate duplicates Z: 7 6.208 1.642 0.742 0.608 0.667 0.333 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 7.384 1.498 0.696 0.656 0.833 0.667 CB 1.232 5 residues pruned to eliminate duplicates Z: 9 11.583 1.373 0.807 0.811 1.000 0.375 N 1.259 8 residues pruned to eliminate duplicates Z: 14 22.092 2.157 0.547 0.888 1.000 1.000 CB 1.324 14 residues pruned to eliminate duplicates Z: 18 17.954 2.092 0.359 0.715 0.941 0.529 CB 1.339 18 residues pruned to eliminate duplicates Z: 14 22.414 2.148 0.588 0.885 0.923 0.769 CB 1.426 14 residues pruned to eliminate duplicates Z: 25 15.929 1.945 0.429 0.595 0.875 0.500 CB 1.221 23 residues pruned to eliminate duplicates Z: 14 25.049 2.193 0.581 0.925 1.000 0.923 CB 1.406 14 residues pruned to eliminate duplicates Z: 13 24.401 2.218 0.524 0.915 1.000 0.917 CB 1.473 19 residues pruned to eliminate duplicates Z: 14 27.012 2.168 0.588 0.924 1.000 0.769 CB 1.528 13 residues pruned to eliminate duplicates Z: 13 28.148 2.236 0.588 0.912 1.000 1.000 CB 1.621 13 residues pruned to eliminate duplicates Z: 16 18.881 2.088 0.521 0.706 0.867 0.733 CB 1.468 16 residues pruned to eliminate duplicates Z: 18 23.862 2.104 0.586 0.764 0.941 0.647 CB 1.459 15 residues pruned to eliminate duplicates Z: 15 23.451 2.066 0.681 0.871 1.000 0.929 CB 1.317 15 residues pruned to eliminate duplicates Z: 16 19.565 2.098 0.492 0.723 0.933 0.733 CB 1.414 16 residues pruned to eliminate duplicates Z: 18 11.169 1.818 0.369 0.528 0.941 0.529 CB 1.125 18 residues pruned to eliminate duplicates Z: 15 11.731 1.933 0.550 0.499 0.786 0.429 CB 1.333 15 residues pruned to eliminate duplicates Z: 8 5.902 1.864 0.208 0.505 0.714 0.571 N 1.379 8 residues pruned to eliminate duplicates Z: 9 4.243 1.827 0.287 0.208 0.750 0.375 CB 1.201 9 residues pruned to eliminate duplicates Z: 8 6.644 2.034 0.259 0.297 0.857 0.429 CB 1.434 9 residues pruned to eliminate duplicates Z: 6 7.244 1.743 0.856 0.475 1.000 0.800 CB 1.027 5 residues pruned to eliminate duplicates 6 1.148 1.159 0.281 0.100 0.600 0.200 O 0.960 ? Z: 6 2.197 1.555 0.159 0.290 0.800 0.200 CB 0.863 6 1.824 1.431 0.310 0.250 0.600 0.000 N 0.967 ? Z: 11 10.273 1.804 0.479 0.677 0.900 0.400 CB 1.149 15 residues pruned to eliminate duplicates Z: 6 6.661 1.843 0.548 0.607 1.000 0.600 CB 0.943 6 residues pruned to eliminate duplicates Z: 17 6.597 1.626 0.388 0.327 0.812 0.375 CB 1.088 16 residues pruned to eliminate duplicates Z: 8 7.000 1.814 0.435 0.730 0.857 0.286 CB 0.964 8 residues pruned to eliminate duplicates Z: 12 4.633 1.781 0.376 0.330 0.636 0.364 CB 1.078 12 residues pruned to eliminate duplicates Z: 10 7.408 1.821 0.038 0.654 0.889 0.333 CB 1.273 10 residues pruned to eliminate duplicates Z: 13 5.539 1.694 0.208 0.484 0.750 0.417 CB 1.059 13 residues pruned to eliminate duplicates Z: 13 13.927 1.886 0.451 0.670 1.000 0.500 CB 1.256 13 residues pruned to eliminate duplicates Z: 9 5.669 1.779 0.468 0.495 0.750 0.375 CB 1.028 9 residues pruned to eliminate duplicates Z: 12 11.646 1.894 0.441 0.632 0.818 0.636 CB 1.389 12 residues pruned to eliminate duplicates Z: 14 13.421 1.871 0.414 0.718 0.923 0.538 CB 1.251 14 residues pruned to eliminate duplicates Z: 7 5.238 1.950 0.041 0.422 0.833 0.167 CB 1.372 7 residues pruned to eliminate duplicates Z: 8 4.433 1.887 0.296 0.294 0.571 0.000 N 1.510 8 residues pruned to eliminate duplicates Z: 7 4.789 1.902 0.180 0.390 0.667 0.000 O 1.467 Z: 6 4.091 1.685 0.536 0.581 0.600 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 13 11.308 1.882 0.364 0.543 0.917 0.500 CB 1.329 14 residues pruned to eliminate duplicates Z: 6 2.164 1.305 0.667 0.284 1.000 0.600 N 0.568 6 residues pruned to eliminate duplicates Z: 11 9.600 1.968 0.406 0.570 0.800 0.700 CB 1.282 11 residues pruned to eliminate duplicates Z: 14 8.055 1.796 0.513 0.406 0.846 0.462 CB 1.072 14 residues pruned to eliminate duplicates Z: 12 8.634 1.934 0.406 0.367 1.000 0.273 CB 1.104 12 residues pruned to eliminate duplicates 457 residues left after pruning, divided into chains as follows: A: 7 B: 13 C: 12 D: 8 E: 6 F: 11 G: 7 H: 10 I: 7 J: 10 K: 6 L: 6 M: 6 N: 12 O: 7 P: 16 Q: 9 R: 6 S: 8 T: 9 U: 9 V: 10 W: 8 X: 6 Y: 15 Z: 24 Z: 19 Z: 8 Z: 15 Z: 18 Z: 20 Z: 23 Z: 11 Z: 9 Z: 9 Z: 17 Z: 30 Z: 13 Z: 10 Z: 7 CC for partial structure against native data = 16.43 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.504, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4285 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 918 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.260 2.104 0.267 0.707 1.000 0.429 N 1.792 B: 9 5.419 1.772 0.212 0.505 0.875 0.625 CB 1.014 C: 7 9.065 2.045 0.391 0.669 1.000 0.833 CB 1.113 9 residues pruned to eliminate duplicates D: 8 7.458 1.988 0.427 0.544 0.857 0.429 CB 1.110 E: 6 5.959 1.962 0.682 0.287 0.800 0.600 CB 1.282 F: 13 19.805 2.060 0.576 0.788 1.000 0.667 CB 1.367 G: 6 4.902 1.956 -0.021 0.476 1.000 0.600 CB 1.173 H: 9 14.736 1.982 0.505 0.772 0.875 0.750 CB 1.569 I: 7 4.253 1.872 0.222 0.367 0.833 0.500 CB 1.051 J: 6 8.797 2.214 -0.152 0.828 1.000 0.800 CB 1.578 K: 10 11.267 1.929 0.498 0.604 0.889 0.444 N 1.324 9 residues pruned to eliminate duplicates L: 13 14.683 2.027 0.610 0.786 0.833 0.667 CB 1.212 13 residues pruned to eliminate duplicates M: 6 5.805 2.012 0.220 0.511 0.800 0.600 CB 1.309 N: 7 3.104 1.588 0.443 0.248 0.667 0.500 CB 1.109 7 residues pruned to eliminate duplicates O: 13 18.991 2.025 0.564 0.769 0.917 0.750 CB 1.488 P: 6 2.667 1.944 -0.045 0.562 0.800 0.600 CB 0.756 Q: 8 4.738 1.684 -0.106 0.675 1.000 0.714 CB 1.012 R: 9 14.626 1.965 0.385 0.775 1.000 0.500 CB 1.491 9 residues pruned to eliminate duplicates S: 7 8.427 1.732 0.423 0.713 0.833 0.833 CB 1.381 T: 9 13.700 2.107 0.548 0.881 1.000 0.750 CB 1.075 U: 10 13.581 2.079 0.436 0.883 0.889 0.778 CB 1.233 6 residues pruned to eliminate duplicates V: 6 2.624 1.780 -0.224 0.383 0.800 0.400 N 1.202 W: 8 4.408 1.855 0.343 0.409 0.714 0.286 CB 1.030 X: 9 13.278 2.039 0.466 0.856 1.000 0.750 CB 1.157 9 residues pruned to eliminate duplicates Y: 11 7.990 1.736 0.257 0.681 0.900 0.700 CB 1.090 Z: 6 4.731 1.957 0.137 0.429 0.600 0.200 CB 1.705 5 residues pruned to eliminate duplicates Z: 17 14.386 1.821 0.615 0.823 0.875 0.688 CB 1.056 13 residues pruned to eliminate duplicates Z: 12 24.239 2.114 0.568 0.857 1.000 0.727 CB 1.625 13 residues pruned to eliminate duplicates Z: 14 9.029 1.827 0.289 0.487 0.846 0.462 N 1.272 14 residues pruned to eliminate duplicates Z: 7 5.098 1.920 0.109 0.596 0.833 0.833 CB 1.071 Z: 10 11.204 1.983 0.292 0.715 0.889 0.556 CB 1.349 Z: 9 10.144 2.146 0.151 0.610 0.875 0.375 CB 1.495 9 residues pruned to eliminate duplicates Z: 14 19.375 1.914 0.524 0.823 0.923 0.769 O 1.509 17 residues pruned to eliminate duplicates Z: 16 10.064 1.769 0.043 0.708 0.933 0.800 CB 1.249 16 residues pruned to eliminate duplicates Z: 9 4.411 1.521 0.432 0.321 0.750 0.125 O 1.163 Z: 6 4.166 1.739 0.780 0.289 0.600 0.400 CB 1.272 Z: 6 6.916 1.841 0.269 0.624 1.000 0.800 N 1.179 Z: 9 6.866 1.768 0.524 0.480 0.750 0.500 CB 1.226 Z: 13 21.126 2.020 0.777 0.825 1.000 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 9 3.928 1.759 0.392 0.267 0.750 0.625 CB 0.985 Z: 11 4.618 1.598 0.204 0.377 0.800 0.500 CB 1.083 Z: 6 4.061 1.842 0.427 0.297 0.600 0.400 CB 1.444 Z: 8 9.796 2.157 0.272 0.778 0.571 0.571 N 1.848 8 residues pruned to eliminate duplicates Z: 19 5.785 1.757 0.252 0.245 0.778 0.333 CB 1.069 6 residues pruned to eliminate duplicates Z: 9 9.564 1.931 0.259 0.624 1.000 0.750 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 8.404 1.829 0.208 0.660 1.000 0.833 N 1.339 Z: 6 13.431 1.937 0.699 0.632 1.000 0.800 CB 1.612 Z: 6 3.572 1.343 0.430 0.812 0.800 0.600 CB 0.792 Z: 12 10.236 1.904 0.310 0.619 0.818 0.545 CB 1.351 Z: 7 5.034 1.625 0.139 0.747 0.833 0.833 CB 1.069 Z: 6 3.241 1.441 0.372 0.291 0.800 0.400 O 1.158 Z: 8 6.525 1.838 0.415 0.472 0.714 0.714 CB 1.365 8 residues pruned to eliminate duplicates Z: 8 10.729 2.002 0.498 0.872 1.000 0.429 CB 0.985 Z: 8 5.538 1.936 0.221 0.688 0.571 0.571 N 1.304 8 residues pruned to eliminate duplicates Z: 7 4.928 1.605 0.507 0.546 0.667 0.500 CB 1.192 Z: 7 7.181 1.900 0.074 0.633 0.833 0.833 N 1.521 7 residues pruned to eliminate duplicates Z: 7 8.940 1.796 0.813 0.843 0.833 0.833 N 1.002 7 residues pruned to eliminate duplicates Z: 8 6.741 1.693 0.317 0.706 1.000 0.714 CB 0.947 Z: 12 11.099 1.744 0.423 0.764 0.909 0.636 CB 1.173 7 residues pruned to eliminate duplicates Z: 8 5.636 1.733 0.716 0.744 0.714 0.714 CB 0.806 8 residues pruned to eliminate duplicates Z: 10 4.427 1.438 0.472 0.426 0.778 0.333 N 0.968 Z: 7 11.409 1.834 0.441 0.841 1.000 0.833 O 1.315 8 residues pruned to eliminate duplicates Z: 13 16.056 1.922 0.554 0.798 1.000 0.750 CB 1.195 13 residues pruned to eliminate duplicates Z: 8 10.989 1.622 0.747 0.766 1.000 0.857 CB 1.158 Z: 8 8.900 1.832 0.216 0.757 0.857 0.714 CB 1.401 Z: 8 5.516 1.489 0.345 0.710 0.857 0.571 CB 1.004 7 residues pruned to eliminate duplicates Z: 10 13.230 2.062 0.232 0.823 1.000 0.778 CB 1.313 9 residues pruned to eliminate duplicates Z: 6 5.251 1.681 0.463 0.469 0.800 0.400 CB 1.232 Z: 7 3.243 1.604 0.388 0.320 0.500 0.500 CA 1.449 Z: 14 11.301 1.823 0.296 0.792 0.769 0.692 CB 1.335 7 residues pruned to eliminate duplicates Z: 13 3.902 1.370 0.389 0.262 0.750 0.500 CB 1.036 Z: 7 5.072 1.871 0.157 0.786 0.833 0.500 CB 0.893 3 residues pruned to eliminate duplicates Z: 12 8.580 1.835 0.015 0.849 0.909 0.818 CB 1.132 12 residues pruned to eliminate duplicates Z: 18 19.384 2.041 0.492 0.675 0.882 0.588 CB 1.489 18 residues pruned to eliminate duplicates Z: 12 21.361 1.971 0.459 0.909 1.000 0.818 CB 1.590 11 residues pruned to eliminate duplicates Z: 6 3.596 1.605 0.701 0.302 0.600 0.400 CB 1.224 Z: 6 5.656 1.782 0.484 0.451 0.800 0.600 CB 1.257 Z: 8 2.773 1.374 0.284 0.372 0.714 0.286 N 0.954 Z: 7 3.522 1.827 0.037 0.209 1.000 0.500 CB 1.070 Z: 12 5.352 1.744 0.410 0.332 0.636 0.273 CB 1.239 Z: 7 4.746 1.584 0.290 0.627 0.833 0.667 CB 1.010 7 residues pruned to eliminate duplicates Z: 8 10.131 1.870 0.275 0.834 0.857 0.857 CB 1.405 8 residues pruned to eliminate duplicates Z: 7 2.340 1.825 0.044 0.363 0.500 0.333 CB 1.161 7 residues pruned to eliminate duplicates Z: 8 7.102 1.860 0.632 0.603 0.857 0.714 CB 0.936 6 0.644 1.216 0.614 0.434 0.600 0.400 CB 0.262 ? Z: 14 3.819 1.580 0.329 0.375 0.692 0.308 CB 0.833 Z: 6 5.048 1.541 0.949 0.672 0.800 0.400 O 0.802 Z: 10 16.290 2.016 0.648 0.816 0.778 0.778 CB 1.596 10 residues pruned to eliminate duplicates Z: 6 5.170 1.659 0.356 0.404 1.000 0.400 CB 1.137 Z: 13 20.942 1.800 0.934 0.842 0.917 0.583 CB 1.411 14 residues pruned to eliminate duplicates Z: 10 6.032 1.603 0.192 0.533 0.889 0.556 O 1.145 Z: 6 2.447 1.738 -0.302 0.317 0.800 0.400 N 1.379 Z: 10 13.683 1.996 1.033 0.853 1.000 0.667 CB 0.831 10 residues pruned to eliminate duplicates Z: 9 14.349 2.199 0.189 0.838 1.000 0.750 CB 1.449 9 residues pruned to eliminate duplicates Z: 7 4.270 1.801 0.253 0.485 0.667 0.500 CB 1.177 Z: 11 3.959 1.633 0.051 0.333 1.000 0.500 CB 0.876 Z: 15 13.258 1.787 0.611 0.594 0.786 0.429 N 1.432 15 residues pruned to eliminate duplicates Z: 6 7.852 1.713 0.719 0.592 0.800 0.600 O 1.365 Z: 7 5.678 1.886 0.158 0.423 1.000 0.333 CB 1.150 Z: 6 2.622 1.539 0.283 0.323 0.600 0.400 CB 1.203 6 residues pruned to eliminate duplicates Z: 7 4.898 1.677 0.749 0.284 0.833 0.333 N 1.044 Z: 11 15.779 1.910 0.882 0.861 0.900 0.800 CB 1.133 14 residues pruned to eliminate duplicates Z: 16 8.886 1.452 0.536 0.748 0.867 0.600 CB 0.952 13 residues pruned to eliminate duplicates Z: 7 5.005 1.708 0.699 0.240 0.667 0.333 N 1.427 Z: 12 8.163 1.788 0.425 0.578 0.909 0.636 CB 0.985 6 1.622 1.653 0.559 0.193 0.400 0.200 N 1.015 ? Z: 6 5.175 1.710 0.923 0.357 0.600 0.400 CB 1.369 Z: 9 2.962 1.534 0.156 0.326 0.875 0.500 CB 0.816 9 residues pruned to eliminate duplicates Z: 11 9.964 1.919 0.293 0.518 0.800 0.600 CB 1.560 8 residues pruned to eliminate duplicates Z: 11 7.541 1.659 0.494 0.681 0.900 0.600 CB 0.905 Z: 8 10.729 1.671 0.707 0.820 1.000 0.571 CB 1.077 7 residues pruned to eliminate duplicates Z: 6 2.748 1.799 -0.134 0.795 0.600 0.600 CB 1.015 Z: 7 3.152 1.580 0.172 0.386 0.667 0.500 CA 1.177 Z: 15 12.256 1.816 0.275 0.828 0.929 0.786 CB 1.147 15 residues pruned to eliminate duplicates Z: 6 4.180 1.389 0.004 0.772 1.000 1.000 O 1.054 Z: 6 9.602 1.598 1.078 0.662 1.000 0.800 CB 1.113 13 residues pruned to eliminate duplicates Z: 15 11.728 1.785 0.154 0.764 1.000 0.571 CB 1.204 15 residues pruned to eliminate duplicates Z: 6 9.263 1.887 1.008 0.875 1.000 0.600 CB 0.795 Z: 10 3.961 1.708 0.196 0.312 0.778 0.667 CB 1.023 7 1.618 1.381 0.166 0.301 0.500 0.500 CB 1.024 ? Z: 6 3.305 1.557 -0.009 0.590 0.800 0.800 O 1.098 Z: 9 7.207 1.696 0.175 0.563 0.875 0.625 CB 1.375 Z: 6 2.733 1.442 0.534 0.285 0.600 0.400 N 1.174 Z: 11 6.134 1.603 0.226 0.424 0.900 0.600 CB 1.187 10 residues pruned to eliminate duplicates Z: 6 2.031 1.467 0.111 0.474 0.600 0.600 N 0.953 Z: 13 18.710 1.744 0.671 0.893 1.000 1.000 CB 1.330 8 residues pruned to eliminate duplicates Z: 9 19.431 2.021 0.624 0.802 1.000 0.875 CB 1.608 9 residues pruned to eliminate duplicates Z: 6 3.802 1.882 -0.209 0.697 1.000 0.800 CB 0.954 Z: 10 7.983 1.830 0.043 0.568 1.000 0.667 CB 1.305 9 residues pruned to eliminate duplicates Z: 6 7.534 1.653 0.592 0.392 1.000 0.400 CB 1.436 Z: 13 11.563 1.554 0.555 0.762 1.000 0.667 CB 1.094 13 residues pruned to eliminate duplicates Z: 6 2.030 1.325 0.459 0.730 0.800 0.800 O 0.477 Z: 13 9.434 1.646 0.236 0.711 0.917 0.750 O 1.207 13 residues pruned to eliminate duplicates Z: 6 4.230 1.516 0.427 0.335 0.800 0.800 CB 1.308 Z: 8 2.223 1.594 0.073 0.703 1.000 0.429 CB 0.408 Z: 13 11.401 1.748 0.740 0.528 0.917 0.833 CB 1.148 12 residues pruned to eliminate duplicates Z: 8 7.487 1.746 0.407 0.651 0.714 0.429 O 1.401 Z: 6 2.204 1.917 0.260 0.288 0.600 0.600 CB 0.863 Z: 6 5.614 1.354 0.901 0.753 0.800 0.400 N 0.973 6 residues pruned to eliminate duplicates Z: 6 4.637 1.451 0.869 0.599 0.800 0.600 N 0.870 6 residues pruned to eliminate duplicates Z: 7 4.706 1.876 -0.311 0.846 0.833 0.833 N 1.325 7 residues pruned to eliminate duplicates Z: 6 2.040 1.401 -0.097 0.308 1.000 0.600 CB 0.893 Z: 8 6.257 1.988 0.415 0.552 0.714 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 11.617 2.091 0.523 0.795 1.000 0.800 CB 1.260 5 residues pruned to eliminate duplicates Z: 11 6.120 1.460 0.368 0.617 0.900 0.500 CB 0.964 Z: 6 4.281 1.658 0.543 0.307 0.800 0.400 N 1.160 Z: 7 9.063 1.650 0.821 0.778 0.833 0.500 CB 1.156 Z: 7 3.386 1.367 0.073 0.637 1.000 0.500 CB 0.830 Z: 7 6.501 1.678 0.378 0.588 1.000 0.667 CB 1.055 Z: 7 5.244 1.831 0.321 0.702 0.667 0.333 CB 1.105 7 residues pruned to eliminate duplicates Z: 6 3.429 1.263 0.312 0.471 1.000 0.800 CB 0.954 Z: 8 6.327 1.713 0.132 0.572 0.857 0.429 N 1.343 Z: 18 6.334 1.775 0.213 0.416 0.765 0.529 N 1.018 Z: 10 11.603 1.941 0.106 0.611 1.000 0.778 CB 1.621 7 residues pruned to eliminate duplicates Z: 11 5.744 1.657 0.016 0.568 0.800 0.500 CB 1.263 11 residues pruned to eliminate duplicates Z: 6 3.309 1.493 0.295 0.553 0.800 0.800 C 0.909 Z: 6 2.659 1.530 0.532 0.282 0.600 0.400 N 1.081 Z: 8 3.196 1.336 0.133 0.473 0.857 0.429 N 0.957 Z: 7 6.397 1.820 0.388 0.543 0.833 0.667 CB 1.190 7 residues pruned to eliminate duplicates Z: 7 4.690 1.487 0.158 0.513 0.833 0.333 N 1.317 Z: 9 4.759 1.853 -0.009 0.633 1.000 0.500 CB 0.809 Z: 6 5.858 1.773 0.334 0.734 0.800 0.600 CB 1.122 Z: 10 9.108 1.825 0.353 0.677 0.778 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 8 6.665 1.494 0.329 0.792 1.000 0.714 CB 0.982 Z: 12 4.229 1.493 0.530 0.369 0.636 0.545 CB 1.010 Z: 21 9.519 1.689 0.525 0.516 0.650 0.300 N 1.251 27 residues pruned to eliminate duplicates Z: 10 10.505 1.902 0.129 0.749 0.889 0.667 N 1.469 9 residues pruned to eliminate duplicates Z: 7 4.675 1.455 0.260 0.710 1.000 0.500 CB 0.860 Z: 8 3.726 1.673 0.105 0.315 0.857 0.429 N 1.090 Z: 6 6.609 1.794 0.266 0.794 0.800 0.600 CB 1.257 6 residues pruned to eliminate duplicates Z: 8 5.273 1.755 0.244 0.643 0.857 0.714 CB 0.932 8 residues pruned to eliminate duplicates Z: 12 9.064 1.743 0.418 0.570 0.909 0.636 CB 1.137 8 residues pruned to eliminate duplicates Z: 6 5.841 1.846 1.134 0.632 0.600 0.400 CB 0.976 Z: 8 3.664 1.479 0.737 0.303 0.714 0.286 N 0.939 Z: 7 3.298 1.198 0.336 0.506 1.000 0.667 N 0.836 Z: 6 4.766 1.809 0.113 0.496 0.800 0.600 CB 1.328 Z: 8 7.977 1.816 0.454 0.637 0.714 0.429 CB 1.406 9 residues pruned to eliminate duplicates Z: 7 6.351 2.080 -0.213 0.683 0.833 0.667 CB 1.606 Z: 15 6.010 1.594 0.385 0.246 0.786 0.357 N 1.241 Z: 6 5.876 1.291 0.713 0.864 1.000 1.000 CA 0.871 Z: 7 4.904 1.584 0.159 0.552 0.833 0.500 O 1.244 Z: 9 3.698 1.427 0.282 0.288 1.000 0.500 CB 0.907 Z: 6 11.058 1.740 0.911 0.731 1.000 0.600 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 3.931 1.405 0.776 0.315 0.667 0.667 N 1.184 Z: 8 4.912 1.501 0.617 0.404 0.714 0.429 N 1.184 Z: 7 5.291 1.620 0.548 0.249 0.833 0.500 N 1.379 Z: 7 5.359 1.805 0.171 0.620 0.667 0.500 N 1.386 Z: 10 7.327 1.746 0.164 0.857 0.889 0.778 CB 0.997 Z: 6 8.735 1.635 0.825 0.602 0.800 0.800 CB 1.484 6 1.354 1.426 0.776 0.118 0.400 0.200 CB 0.967 ? Z: 13 5.293 1.402 0.917 0.155 0.833 0.250 N 1.042 Z: 7 3.572 1.895 0.359 0.133 0.833 0.333 CB 1.073 Z: 8 5.431 1.561 0.369 0.381 0.857 0.571 CB 1.273 Z: 7 4.556 1.524 0.333 0.524 0.833 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 8 2.645 1.553 0.665 0.151 0.571 0.143 N 1.040 Z: 11 5.648 1.445 0.674 0.373 0.700 0.500 N 1.209 Z: 7 4.519 1.627 0.794 0.423 0.667 0.500 CB 1.027 Z: 9 3.037 1.640 0.593 0.280 0.500 0.250 N 1.055 Z: 8 3.885 1.483 0.436 0.404 0.714 0.429 CB 1.068 Z: 7 3.512 1.778 0.480 0.261 0.500 0.167 CB 1.432 Z: 8 2.692 1.515 0.185 0.172 0.857 0.714 CB 0.984 Z: 14 5.444 1.766 0.175 0.354 0.692 0.462 CB 1.231 14 residues pruned to eliminate duplicates Z: 8 7.881 1.921 0.436 0.648 0.857 0.714 CB 1.097 8 residues pruned to eliminate duplicates Z: 7 3.004 1.743 0.125 0.511 0.833 0.667 CB 0.742 Z: 10 4.670 1.552 0.361 0.371 0.889 0.556 CB 0.952 6 residues pruned to eliminate duplicates Z: 15 6.497 1.782 0.016 0.422 0.786 0.357 CB 1.324 15 residues pruned to eliminate duplicates Z: 10 6.746 1.432 0.564 0.438 1.000 0.556 CB 1.071 7 residues pruned to eliminate duplicates Z: 6 3.140 1.399 0.551 0.475 0.800 0.600 CB 0.830 Z: 8 4.853 1.714 -0.043 0.835 1.000 0.714 CB 0.838 7 residues pruned to eliminate duplicates Z: 10 6.615 1.641 0.461 0.578 0.889 0.333 N 0.959 10 residues pruned to eliminate duplicates Z: 10 3.606 1.666 0.600 0.272 0.556 0.556 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 4.157 1.437 0.756 0.501 0.800 0.400 CB 0.921 Z: 14 4.356 1.575 0.511 0.330 0.615 0.308 CB 0.993 9 residues pruned to eliminate duplicates Z: 7 5.115 1.276 0.340 0.784 1.000 0.667 CB 0.951 Z: 6 2.495 1.493 0.560 0.421 0.800 0.600 N 0.650 Z: 8 4.603 1.432 0.620 0.486 0.857 0.429 CB 0.887 6 residues pruned to eliminate duplicates Z: 8 2.975 1.394 0.298 0.371 0.714 0.429 CB 0.999 8 residues pruned to eliminate duplicates Z: 12 8.523 1.773 0.392 0.561 0.727 0.455 CB 1.349 12 residues pruned to eliminate duplicates Z: 7 4.347 1.627 0.659 0.298 0.833 0.333 N 0.989 6 1.255 1.215 0.112 0.367 0.600 0.400 CB 0.798 ? Z: 15 11.682 1.954 0.457 0.532 0.786 0.500 CB 1.353 Z: 13 4.507 1.445 0.359 0.294 0.917 0.333 CB 0.910 Z: 9 2.080 1.250 0.478 0.259 0.625 0.375 N 0.839 Z: 9 3.486 1.475 0.266 0.281 0.750 0.500 CB 1.127 Z: 7 3.123 1.571 0.011 0.246 1.000 0.500 CB 1.076 Z: 6 2.649 1.204 0.562 0.378 0.800 0.600 O 0.896 Z: 6 3.413 1.716 0.307 0.645 0.800 0.600 CB 0.743 Z: 8 3.733 1.608 0.172 0.476 0.714 0.429 CB 1.073 Z: 7 3.241 1.521 0.496 0.242 0.667 0.333 N 1.175 Z: 9 3.238 1.501 0.665 0.315 0.750 0.500 CB 0.750 Z: 7 4.241 1.383 0.678 0.380 0.833 0.500 N 1.017 Z: 6 8.917 2.211 0.025 0.665 1.000 0.600 CB 1.511 6 residues pruned to eliminate duplicates Z: 7 2.968 1.409 0.214 0.652 0.833 0.333 CB 0.738 6 1.298 1.287 0.288 0.297 0.600 0.400 CB 0.732 ? 6 0.987 1.260 0.561 0.320 0.400 0.400 N 0.684 ? Z: 7 4.970 1.255 0.675 0.847 1.000 0.833 N 0.717 Z: 13 6.809 1.678 0.276 0.424 0.750 0.500 CB 1.325 13 residues pruned to eliminate duplicates Z: 9 2.881 1.436 0.373 0.329 0.750 0.375 CB 0.831 9 residues pruned to eliminate duplicates Z: 10 3.241 1.650 0.382 0.396 0.778 0.222 CB 0.679 Z: 7 3.581 1.420 0.584 0.405 0.667 0.333 CB 1.077 Z: 7 6.084 2.142 -0.051 0.591 0.833 0.667 CB 1.343 Z: 6 5.149 2.073 0.192 0.505 0.800 0.800 CB 1.160 Z: 11 6.942 1.569 0.448 0.502 0.900 0.700 CB 1.071 Z: 8 11.170 1.814 0.430 0.629 1.000 0.714 CB 1.442 6 residues pruned to eliminate duplicates Z: 8 6.085 1.616 0.372 0.751 0.857 0.857 CB 0.967 Z: 9 4.679 1.524 0.501 0.429 0.875 0.500 CB 0.890 Z: 10 3.599 1.714 0.082 0.338 0.889 0.556 CB 0.868 10 residues pruned to eliminate duplicates Z: 7 5.296 1.532 0.291 0.729 0.833 0.833 CB 1.067 Z: 10 4.247 1.494 0.530 0.301 0.889 0.667 CB 0.870 Z: 11 5.977 1.468 0.556 0.388 0.800 0.200 O 1.164 Z: 7 7.992 1.971 0.769 0.547 0.833 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 9 3.120 1.510 0.126 0.294 0.750 0.625 N 1.089 Using tripeptides from previous cycle as seeds Z: 6 4.141 1.436 0.779 0.283 0.800 0.400 N 1.158 6 residues pruned to eliminate duplicates Z: 6 8.095 1.817 0.280 0.699 0.800 0.800 CB 1.623 6 residues pruned to eliminate duplicates Z: 12 10.609 1.620 0.789 0.494 0.818 0.455 N 1.357 5 residues pruned to eliminate duplicates Z: 6 3.902 1.606 0.171 0.335 0.800 0.200 CA 1.389 6 residues pruned to eliminate duplicates Z: 9 7.964 1.826 0.248 0.674 0.875 0.750 N 1.204 9 residues pruned to eliminate duplicates Z: 8 8.448 1.886 0.498 0.720 0.857 0.571 CB 1.081 9 residues pruned to eliminate duplicates Z: 6 2.163 1.105 0.388 0.622 1.000 0.800 CB 0.562 6 1.594 1.331 0.770 0.267 0.400 0.400 CB 0.986 ? Z: 6 5.373 1.596 0.675 0.326 0.800 0.400 O 1.361 6 residues pruned to eliminate duplicates Z: 8 6.341 1.879 0.248 0.427 1.000 0.571 CB 1.102 8 residues pruned to eliminate duplicates Z: 7 9.919 1.904 0.513 0.714 0.833 0.667 CB 1.390 7 residues pruned to eliminate duplicates Z: 7 12.949 2.112 0.236 0.825 1.000 0.833 CB 1.529 7 residues pruned to eliminate duplicates Z: 11 8.871 1.857 0.558 0.375 0.900 0.400 CB 1.232 11 residues pruned to eliminate duplicates Z: 6 3.116 1.508 0.213 0.289 1.000 0.800 N 0.966 Z: 6 3.333 1.305 0.550 0.275 1.000 0.400 O 0.951 6 residues pruned to eliminate duplicates Z: 6 6.505 1.360 0.598 0.637 1.000 0.800 CA 1.178 5 residues pruned to eliminate duplicates Z: 6 2.064 1.133 0.423 0.444 1.000 0.600 O 0.606 Z: 7 4.817 1.605 0.424 0.352 0.833 0.667 CB 1.212 6 residues pruned to eliminate duplicates Z: 9 8.091 1.815 0.245 0.765 1.000 0.250 CB 1.001 Z: 9 8.848 1.908 0.161 0.839 0.875 0.250 CB 1.206 14 residues pruned to eliminate duplicates Z: 10 6.797 1.770 0.419 0.816 0.889 0.667 CB 0.771 10 residues pruned to eliminate duplicates Z: 10 8.884 1.909 0.214 0.643 0.889 0.222 CB 1.257 10 residues pruned to eliminate duplicates Z: 14 7.518 1.683 0.451 0.524 0.846 0.231 N 0.985 10 residues pruned to eliminate duplicates Z: 9 7.015 1.967 0.081 0.629 0.875 0.125 CB 1.181 9 residues pruned to eliminate duplicates Z: 14 5.810 1.743 0.410 0.421 0.615 0.154 N 1.157 14 residues pruned to eliminate duplicates Z: 17 7.432 1.614 0.344 0.527 0.688 0.188 N 1.213 18 residues pruned to eliminate duplicates Z: 7 7.196 1.481 0.494 0.727 1.000 0.500 CB 1.083 4 residues pruned to eliminate duplicates Z: 6 2.930 1.459 0.291 0.499 0.600 0.600 O 1.160 Z: 6 2.925 1.477 0.291 0.491 0.600 0.400 O 1.154 6 residues pruned to eliminate duplicates Z: 7 3.190 1.770 0.469 0.413 0.833 0.500 CB 0.658 6 residues pruned to eliminate duplicates Z: 7 3.445 1.557 0.103 0.430 0.667 0.167 CB 1.321 5 residues pruned to eliminate duplicates Z: 6 2.174 1.474 0.498 0.364 0.800 0.400 CB 0.637 Z: 9 8.198 1.539 0.285 0.676 1.000 0.750 CB 1.246 Z: 7 8.401 1.675 0.691 0.580 0.833 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 6 6.467 1.711 0.378 0.613 0.800 0.400 O 1.378 6 residues pruned to eliminate duplicates Z: 7 6.418 1.846 0.349 0.332 1.000 0.667 CB 1.266 Z: 6 9.020 1.739 0.409 0.745 1.000 0.800 CB 1.322 14 residues pruned to eliminate duplicates Z: 6 4.772 1.709 0.290 0.746 0.800 0.400 CB 0.971 Z: 7 6.073 1.407 0.983 0.703 0.833 0.167 N 0.886 Z: 7 6.953 1.653 0.876 0.526 0.667 0.333 N 1.338 8 residues pruned to eliminate duplicates Z: 8 6.991 1.439 0.636 0.631 1.000 0.429 N 0.992 6 residues pruned to eliminate duplicates Z: 7 6.712 1.500 0.534 0.600 1.000 0.667 O 1.083 8 residues pruned to eliminate duplicates Z: 6 6.520 1.712 0.103 0.629 1.000 0.600 CB 1.367 6 residues pruned to eliminate duplicates Z: 8 9.682 1.710 0.659 0.764 1.000 0.429 CB 1.021 Z: 7 9.840 1.698 0.551 0.828 1.000 0.833 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 6.219 1.653 0.543 0.795 0.800 0.800 O 1.052 6 residues pruned to eliminate duplicates Z: 8 7.629 1.530 0.696 0.735 0.857 0.857 O 1.050 8 residues pruned to eliminate duplicates Z: 13 12.433 1.791 0.662 0.622 0.833 0.500 CB 1.290 21 residues pruned to eliminate duplicates Z: 7 9.995 1.694 0.887 0.629 1.000 0.500 CB 1.131 Z: 6 6.988 1.555 0.598 0.493 1.000 0.200 CB 1.267 6 residues pruned to eliminate duplicates Z: 8 8.328 1.654 0.583 0.521 1.000 0.429 CB 1.177 8 residues pruned to eliminate duplicates Z: 12 7.234 1.574 0.490 0.603 0.909 0.455 CB 0.927 11 residues pruned to eliminate duplicates Z: 9 9.865 1.906 0.239 0.556 0.875 0.500 O 1.599 9 residues pruned to eliminate duplicates Z: 7 10.219 1.965 0.108 0.722 1.000 0.500 CB 1.567 7 residues pruned to eliminate duplicates Z: 10 8.718 1.895 0.231 0.644 0.778 0.444 CB 1.401 10 residues pruned to eliminate duplicates Z: 8 7.270 1.864 0.370 0.513 0.714 0.286 CB 1.486 8 residues pruned to eliminate duplicates Z: 11 9.470 1.845 0.228 0.546 0.900 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 11 9.540 1.861 0.350 0.501 0.800 0.200 O 1.499 11 residues pruned to eliminate duplicates Z: 10 10.909 1.929 0.244 0.445 1.000 0.444 CB 1.605 10 residues pruned to eliminate duplicates Z: 10 5.639 1.488 0.730 0.321 0.778 0.000 N 1.143 Z: 6 10.692 1.678 0.966 0.724 1.000 0.200 N 1.184 6 residues pruned to eliminate duplicates Z: 7 5.080 1.453 0.053 0.789 1.000 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 9 2.733 1.615 -0.027 0.180 0.750 0.500 CB 1.204 Z: 17 16.816 1.721 0.811 0.690 0.875 0.500 CB 1.296 17 residues pruned to eliminate duplicates Z: 11 11.885 1.954 0.492 0.443 0.900 0.500 CB 1.519 10 residues pruned to eliminate duplicates Z: 16 20.466 1.741 0.716 0.818 0.933 0.600 CB 1.438 18 residues pruned to eliminate duplicates Z: 14 20.432 1.898 0.738 0.828 0.846 0.615 N 1.528 14 residues pruned to eliminate duplicates Z: 8 10.128 2.050 0.761 0.656 0.571 0.571 N 1.605 8 residues pruned to eliminate duplicates Z: 13 16.641 1.972 0.578 0.665 0.917 0.500 N 1.445 13 residues pruned to eliminate duplicates Z: 11 17.094 2.025 0.599 0.774 0.900 0.700 N 1.456 11 residues pruned to eliminate duplicates Z: 12 10.909 1.948 0.453 0.660 0.818 0.636 N 1.224 12 residues pruned to eliminate duplicates Z: 9 10.368 1.729 0.609 0.525 0.875 0.250 CB 1.469 9 residues pruned to eliminate duplicates Z: 17 13.728 1.829 0.518 0.601 0.875 0.438 CB 1.284 17 residues pruned to eliminate duplicates Z: 13 8.735 1.779 0.447 0.403 0.917 0.250 N 1.184 13 residues pruned to eliminate duplicates Z: 10 10.102 1.810 0.668 0.727 1.000 0.556 N 0.909 10 residues pruned to eliminate duplicates Z: 7 4.373 1.834 0.083 0.496 1.000 0.833 CB 0.902 Z: 7 4.343 1.457 0.823 0.351 1.000 0.500 N 0.784 6 residues pruned to eliminate duplicates Z: 12 11.839 1.907 0.464 0.596 0.909 0.455 CB 1.283 12 residues pruned to eliminate duplicates Z: 9 5.627 1.845 0.246 0.269 0.875 0.375 CB 1.286 9 residues pruned to eliminate duplicates Z: 7 15.089 2.168 0.479 0.798 0.833 0.500 CB 1.777 7 residues pruned to eliminate duplicates Z: 14 12.699 1.903 0.566 0.567 0.769 0.385 N 1.440 17 residues pruned to eliminate duplicates Z: 9 10.244 2.029 0.604 0.726 0.750 0.375 CB 1.210 9 residues pruned to eliminate duplicates Z: 8 7.833 2.153 0.551 0.564 0.714 0.286 N 1.167 8 residues pruned to eliminate duplicates Z: 10 10.386 2.188 0.389 0.530 0.778 0.556 CB 1.423 10 residues pruned to eliminate duplicates Z: 20 14.355 1.967 0.479 0.570 0.789 0.526 CB 1.340 21 residues pruned to eliminate duplicates Z: 13 21.047 1.925 0.831 0.796 1.000 0.750 CB 1.330 16 residues pruned to eliminate duplicates Z: 11 16.465 1.939 0.634 0.759 0.800 0.600 N 1.632 11 residues pruned to eliminate duplicates Z: 14 15.519 2.063 0.557 0.638 0.846 0.692 CB 1.392 14 residues pruned to eliminate duplicates Z: 7 2.646 1.747 0.513 0.219 0.667 0.333 CB 0.853 5 residues pruned to eliminate duplicates Z: 12 17.760 1.994 0.317 0.772 1.000 0.727 CB 1.604 12 residues pruned to eliminate duplicates Z: 10 8.109 2.032 0.513 0.218 0.889 0.444 CB 1.378 10 residues pruned to eliminate duplicates Z: 10 9.272 2.078 0.285 0.562 0.889 0.444 N 1.226 10 residues pruned to eliminate duplicates Z: 15 4.307 1.694 0.602 0.164 0.500 0.214 N 1.277 15 residues pruned to eliminate duplicates Z: 9 4.551 1.754 0.504 0.214 0.625 0.250 O 1.366 9 residues pruned to eliminate duplicates Z: 17 13.313 1.980 0.288 0.496 0.812 0.438 N 1.612 16 residues pruned to eliminate duplicates Z: 17 13.695 1.737 0.299 0.712 1.000 0.812 CB 1.251 15 residues pruned to eliminate duplicates Z: 13 17.416 1.960 0.439 0.739 0.917 0.750 CB 1.570 13 residues pruned to eliminate duplicates Z: 10 6.828 2.028 0.061 0.328 0.778 0.444 O 1.642 10 residues pruned to eliminate duplicates Z: 13 8.950 2.008 0.423 0.348 0.667 0.500 N 1.598 13 residues pruned to eliminate duplicates Z: 18 12.918 1.956 0.318 0.405 0.824 0.529 N 1.631 20 residues pruned to eliminate duplicates Z: 12 14.787 2.038 0.461 0.860 1.000 0.909 CB 1.101 14 residues pruned to eliminate duplicates Z: 10 15.464 1.989 0.434 0.785 0.889 0.778 O 1.581 10 residues pruned to eliminate duplicates Z: 8 11.082 2.184 0.155 0.716 0.857 0.571 N 1.592 8 residues pruned to eliminate duplicates Z: 16 14.262 2.112 0.435 0.441 0.800 0.467 N 1.614 16 residues pruned to eliminate duplicates Z: 14 12.707 2.125 0.157 0.465 0.846 0.385 N 1.755 14 residues pruned to eliminate duplicates Z: 9 6.969 1.779 0.427 0.668 0.875 0.625 CB 0.949 Z: 8 5.988 1.686 0.421 0.731 0.857 0.714 CB 0.895 8 residues pruned to eliminate duplicates Z: 8 4.951 1.701 0.370 0.609 0.857 0.429 CB 0.845 8 residues pruned to eliminate duplicates Z: 8 3.422 1.755 0.056 0.541 1.000 0.857 CB 0.670 8 residues pruned to eliminate duplicates Z: 7 3.544 1.838 0.688 0.265 0.667 0.500 CB 0.914 7 residues pruned to eliminate duplicates Z: 7 4.029 1.691 0.577 0.569 0.667 0.333 N 0.866 7 residues pruned to eliminate duplicates Z: 12 9.635 1.811 0.237 0.551 0.909 0.364 N 1.358 17 residues pruned to eliminate duplicates Z: 11 10.843 1.832 0.316 0.616 1.000 0.600 N 1.275 11 residues pruned to eliminate duplicates Z: 11 7.598 1.752 -0.007 0.542 1.000 0.600 CB 1.326 11 residues pruned to eliminate duplicates Z: 9 8.016 1.949 0.177 0.481 0.875 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 10 8.751 1.879 0.189 0.450 1.000 0.667 N 1.374 10 residues pruned to eliminate duplicates Z: 11 9.806 1.868 0.345 0.559 1.000 0.700 N 1.166 11 residues pruned to eliminate duplicates Z: 13 8.340 1.789 0.337 0.513 0.750 0.583 N 1.325 13 residues pruned to eliminate duplicates Z: 13 14.677 1.812 0.471 0.638 1.000 0.583 N 1.397 13 residues pruned to eliminate duplicates Z: 13 9.056 1.740 0.386 0.622 0.833 0.667 N 1.160 13 residues pruned to eliminate duplicates Z: 16 12.788 1.725 0.325 0.621 1.000 0.667 CB 1.289 16 residues pruned to eliminate duplicates Z: 16 12.958 1.719 0.399 0.662 0.933 0.800 CB 1.283 16 residues pruned to eliminate duplicates Z: 11 10.200 1.694 0.469 0.806 0.800 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 6 4.039 1.954 0.005 0.319 1.000 0.400 CB 1.123 6 residues pruned to eliminate duplicates Z: 6 2.006 1.521 0.841 0.271 0.800 0.400 N 0.519 Z: 8 5.228 1.490 0.449 0.462 0.857 0.286 N 1.109 11 residues pruned to eliminate duplicates Z: 7 6.463 1.750 0.091 0.787 1.000 0.333 CB 1.073 7 residues pruned to eliminate duplicates Z: 12 5.169 1.856 0.244 0.355 0.727 0.545 CB 1.085 18 residues pruned to eliminate duplicates Z: 15 11.989 1.920 0.433 0.484 0.786 0.286 N 1.507 15 residues pruned to eliminate duplicates Z: 7 5.988 1.930 0.338 0.436 0.667 0.500 N 1.517 7 residues pruned to eliminate duplicates Z: 17 11.504 1.929 0.282 0.448 0.875 0.125 CB 1.403 29 residues pruned to eliminate duplicates Z: 8 10.579 2.013 0.525 0.636 0.714 0.143 O 1.604 8 residues pruned to eliminate duplicates Z: 13 7.772 1.882 -0.015 0.517 0.750 0.167 N 1.587 13 residues pruned to eliminate duplicates Z: 9 10.204 1.975 0.320 0.673 0.750 0.125 N 1.574 9 residues pruned to eliminate duplicates Z: 17 11.139 1.922 0.332 0.459 0.750 0.250 N 1.512 17 residues pruned to eliminate duplicates Z: 6 5.681 1.675 0.523 0.321 1.000 0.600 CB 1.214 Z: 6 4.319 1.967 0.073 0.339 0.800 0.400 CA 1.363 7 residues pruned to eliminate duplicates Z: 13 20.762 2.159 0.424 0.791 1.000 0.750 CB 1.510 30 residues pruned to eliminate duplicates Z: 18 19.514 1.981 0.675 0.781 1.000 0.765 CB 1.113 13 residues pruned to eliminate duplicates Z: 12 17.911 2.069 0.394 0.884 1.000 0.909 CB 1.353 12 residues pruned to eliminate duplicates Z: 16 16.345 1.998 0.445 0.535 1.000 0.467 CB 1.413 15 residues pruned to eliminate duplicates Z: 13 23.555 1.949 0.737 0.835 1.000 0.833 CB 1.505 13 residues pruned to eliminate duplicates Z: 18 26.176 2.107 0.632 0.769 1.000 0.588 CB 1.454 23 residues pruned to eliminate duplicates Z: 14 23.730 2.048 0.678 0.796 0.923 0.615 CB 1.601 14 residues pruned to eliminate duplicates Z: 13 22.280 2.281 0.424 0.607 1.000 0.667 CB 1.788 13 residues pruned to eliminate duplicates Z: 20 22.314 2.034 0.702 0.714 1.000 0.632 CB 1.219 20 residues pruned to eliminate duplicates Z: 11 8.300 1.827 0.974 0.559 0.700 0.500 CB 0.982 11 residues pruned to eliminate duplicates Z: 8 9.306 1.983 0.415 0.661 1.000 0.714 CB 1.079 8 residues pruned to eliminate duplicates Z: 9 9.714 1.911 0.673 0.648 0.875 0.750 CB 1.069 9 residues pruned to eliminate duplicates Z: 19 20.981 2.058 0.677 0.612 1.000 0.611 CB 1.289 19 residues pruned to eliminate duplicates Z: 12 8.823 1.713 0.743 0.748 0.727 0.455 CB 0.982 12 residues pruned to eliminate duplicates Z: 19 19.804 2.072 0.512 0.717 1.000 0.556 CB 1.224 17 residues pruned to eliminate duplicates Z: 17 17.952 1.914 0.583 0.810 0.875 0.438 CB 1.293 17 residues pruned to eliminate duplicates Z: 9 14.238 2.142 0.755 0.650 0.750 0.375 N 1.553 9 residues pruned to eliminate duplicates Z: 12 12.183 2.020 0.660 0.481 0.818 0.364 CB 1.364 10 residues pruned to eliminate duplicates Z: 10 14.316 1.973 0.579 0.584 0.889 0.444 N 1.591 19 residues pruned to eliminate duplicates Z: 11 12.966 1.952 0.368 0.735 0.800 0.500 N 1.555 11 residues pruned to eliminate duplicates Z: 10 15.328 2.151 0.584 0.535 0.889 0.556 CB 1.629 8 residues pruned to eliminate duplicates Z: 10 13.703 2.014 0.603 0.634 0.889 0.556 N 1.403 10 residues pruned to eliminate duplicates Z: 9 15.545 2.084 0.387 0.697 0.875 0.625 N 1.815 9 residues pruned to eliminate duplicates Z: 13 11.181 1.992 0.523 0.412 0.833 0.417 CB 1.400 13 residues pruned to eliminate duplicates Z: 12 16.420 1.974 0.749 0.606 0.818 0.455 N 1.584 11 residues pruned to eliminate duplicates Z: 8 5.009 1.625 0.952 0.482 0.571 0.571 CB 1.064 15 residues pruned to eliminate duplicates Z: 6 7.818 1.878 0.760 0.541 0.800 0.400 CB 1.270 6 residues pruned to eliminate duplicates Z: 24 11.192 1.851 0.483 0.347 0.783 0.391 CB 1.283 31 residues pruned to eliminate duplicates Z: 6 10.113 1.855 0.925 0.614 0.800 0.200 CB 1.422 6 residues pruned to eliminate duplicates Z: 6 4.966 2.037 0.173 0.297 0.800 0.600 CB 1.458 6 residues pruned to eliminate duplicates Z: 8 7.265 1.811 0.423 0.555 0.714 0.429 N 1.414 8 residues pruned to eliminate duplicates Z: 6 4.311 1.527 0.499 0.437 0.800 0.400 N 1.124 5 residues pruned to eliminate duplicates Z: 11 5.342 1.696 0.113 0.735 0.800 0.600 CB 0.906 11 residues pruned to eliminate duplicates Z: 13 3.946 1.596 0.139 0.601 0.667 0.250 CB 0.854 11 residues pruned to eliminate duplicates Z: 11 7.081 1.692 0.157 0.754 0.900 0.400 CB 1.013 13 residues pruned to eliminate duplicates Z: 10 9.025 1.800 0.228 0.747 1.000 0.444 CB 1.091 11 residues pruned to eliminate duplicates Z: 8 5.794 1.737 0.141 0.701 1.000 0.571 CB 0.920 8 residues pruned to eliminate duplicates Z: 10 7.036 1.634 0.555 0.567 0.778 0.222 CB 1.112 10 residues pruned to eliminate duplicates Z: 9 7.252 1.762 0.214 0.706 1.000 0.500 CB 0.993 9 residues pruned to eliminate duplicates Z: 9 4.744 1.782 0.259 0.493 0.875 0.500 CB 0.861 9 residues pruned to eliminate duplicates Z: 8 4.017 1.710 0.151 0.615 0.857 0.286 CB 0.807 8 residues pruned to eliminate duplicates Z: 7 12.236 1.874 0.496 0.721 1.000 0.333 CB 1.460 7 residues pruned to eliminate duplicates Z: 7 8.744 1.704 0.590 0.774 1.000 0.500 CB 1.034 7 residues pruned to eliminate duplicates Z: 9 9.949 1.771 0.359 0.617 1.000 0.250 CB 1.309 9 residues pruned to eliminate duplicates Z: 14 8.124 1.620 0.411 0.402 0.923 0.385 CB 1.183 9 residues pruned to eliminate duplicates Z: 7 10.063 1.691 0.751 0.707 1.000 0.500 CB 1.150 7 residues pruned to eliminate duplicates Z: 9 9.534 1.604 0.461 0.659 1.000 0.500 N 1.242 9 residues pruned to eliminate duplicates Z: 9 14.401 1.750 0.751 0.790 1.000 0.750 CB 1.288 21 residues pruned to eliminate duplicates Z: 8 6.055 1.503 0.409 0.774 1.000 0.429 CB 0.849 Z: 10 5.751 1.250 0.434 0.798 1.000 0.556 CB 0.825 14 residues pruned to eliminate duplicates Z: 11 7.537 1.323 0.461 0.819 0.900 0.600 N 1.039 10 residues pruned to eliminate duplicates Z: 8 7.475 1.588 0.488 0.740 0.857 0.286 N 1.125 8 residues pruned to eliminate duplicates Z: 7 7.499 1.710 0.758 0.646 0.833 0.500 CB 1.067 7 residues pruned to eliminate duplicates Z: 6 10.453 1.823 0.754 0.754 0.800 0.400 N 1.457 6 residues pruned to eliminate duplicates Z: 7 13.349 1.703 1.068 0.793 1.000 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 13 21.736 1.995 0.629 0.872 0.917 0.750 CB 1.534 13 residues pruned to eliminate duplicates Z: 14 16.113 2.038 0.385 0.662 0.923 0.769 CB 1.476 14 residues pruned to eliminate duplicates Z: 14 14.575 1.872 0.645 0.582 0.846 0.615 N 1.434 14 residues pruned to eliminate duplicates Z: 12 23.277 2.053 0.619 0.788 1.000 1.000 CB 1.639 12 residues pruned to eliminate duplicates Z: 16 16.804 2.038 0.446 0.619 0.933 0.933 CB 1.411 16 residues pruned to eliminate duplicates Z: 15 15.869 1.973 0.589 0.728 0.857 0.714 CB 1.284 15 residues pruned to eliminate duplicates Z: 14 21.012 2.038 0.491 0.759 1.000 0.769 CB 1.524 14 residues pruned to eliminate duplicates Z: 15 19.009 1.983 0.583 0.693 0.929 0.714 CB 1.461 15 residues pruned to eliminate duplicates Z: 15 23.810 2.088 0.667 0.685 0.929 0.714 CB 1.661 12 residues pruned to eliminate duplicates Z: 13 24.999 2.073 0.690 0.816 1.000 0.833 CB 1.565 13 residues pruned to eliminate duplicates Z: 20 18.921 1.909 0.499 0.681 0.947 0.579 CB 1.356 20 residues pruned to eliminate duplicates Z: 17 26.638 2.111 0.612 0.821 0.938 0.688 CB 1.580 22 residues pruned to eliminate duplicates Z: 17 24.157 1.964 0.637 0.766 1.000 0.688 CB 1.484 17 residues pruned to eliminate duplicates Z: 6 3.471 1.776 0.261 0.641 0.600 0.200 CB 1.013 3 residues pruned to eliminate duplicates Z: 7 3.064 1.541 0.177 0.338 0.667 0.333 N 1.235 5 residues pruned to eliminate duplicates Z: 9 2.682 1.766 0.547 0.351 0.375 0.000 N 1.087 4 residues pruned to eliminate duplicates Z: 14 7.585 1.571 0.687 0.585 0.769 0.462 N 0.951 19 residues pruned to eliminate duplicates Z: 6 6.708 1.837 0.805 0.803 1.000 0.800 CB 0.694 6 residues pruned to eliminate duplicates Z: 11 4.001 1.623 0.146 0.217 0.800 0.200 N 1.187 11 residues pruned to eliminate duplicates Z: 15 8.605 1.859 0.316 0.420 0.786 0.429 N 1.300 15 residues pruned to eliminate duplicates Z: 9 6.061 1.898 -0.192 0.760 0.875 0.875 CB 1.267 9 residues pruned to eliminate duplicates Z: 16 9.433 1.788 0.414 0.482 0.733 0.467 CB 1.337 16 residues pruned to eliminate duplicates Z: 10 6.201 1.783 0.116 0.356 0.889 0.667 CB 1.365 10 residues pruned to eliminate duplicates Z: 20 11.256 1.868 0.281 0.607 0.895 0.526 CB 1.089 19 residues pruned to eliminate duplicates Z: 16 15.238 1.733 0.418 0.908 0.933 0.733 CB 1.218 16 residues pruned to eliminate duplicates Z: 8 7.939 1.853 0.495 0.534 0.714 0.429 CB 1.466 8 residues pruned to eliminate duplicates Z: 13 12.489 1.922 0.387 0.501 0.917 0.500 CB 1.474 26 residues pruned to eliminate duplicates Z: 7 6.231 1.897 0.432 0.669 0.667 0.333 N 1.202 7 residues pruned to eliminate duplicates Z: 15 13.099 1.842 0.382 0.639 0.929 0.429 CB 1.300 15 residues pruned to eliminate duplicates Z: 12 12.898 1.902 0.425 0.653 0.909 0.545 CB 1.369 12 residues pruned to eliminate duplicates Z: 12 11.211 1.763 0.719 0.534 0.818 0.455 N 1.318 12 residues pruned to eliminate duplicates Z: 13 9.400 1.838 0.321 0.473 0.833 0.417 CB 1.378 13 residues pruned to eliminate duplicates Z: 9 5.616 1.647 0.294 0.481 0.750 0.625 CA 1.266 9 residues pruned to eliminate duplicates Z: 13 11.093 1.924 0.339 0.568 0.833 0.583 CB 1.396 13 residues pruned to eliminate duplicates Z: 16 8.289 1.666 0.420 0.463 0.867 0.467 CB 1.083 15 residues pruned to eliminate duplicates Z: 7 5.078 1.568 0.836 0.603 0.833 0.167 CB 0.783 7 residues pruned to eliminate duplicates 6 1.231 1.180 -0.304 0.367 1.000 0.400 O 0.773 ? Z: 6 3.833 1.683 0.303 0.259 0.800 0.200 N 1.286 6 residues pruned to eliminate duplicates Z: 11 7.768 1.945 0.298 0.443 0.900 0.400 CB 1.147 12 residues pruned to eliminate duplicates Z: 6 2.695 1.385 0.077 0.471 0.800 0.800 CB 1.040 5 residues pruned to eliminate duplicates 449 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 11 D: 13 E: 8 F: 6 G: 12 H: 6 I: 6 J: 10 K: 8 L: 7 M: 9 N: 6 O: 8 P: 7 Q: 16 R: 13 S: 6 T: 6 U: 8 V: 10 W: 8 X: 16 Y: 22 Z: 20 Z: 9 Z: 16 Z: 18 Z: 20 Z: 23 Z: 10 Z: 9 Z: 12 Z: 20 Z: 30 Z: 16 Z: 10 CC for partial structure against native data = 16.71 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.484, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.728 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4199 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: 10 8.421 1.906 0.223 0.356 1.000 0.444 CB 1.407 B: 26 6.584 1.695 0.461 0.264 0.680 0.440 CB 1.023 C: 7 10.803 2.193 0.149 0.672 1.000 0.500 CB 1.493 8 residues pruned to eliminate duplicates D: 8 4.959 2.143 0.006 0.906 1.000 1.000 CB 0.618 E: 10 6.977 1.812 0.313 0.434 0.889 0.556 CB 1.177 10 residues pruned to eliminate duplicates F: 13 9.050 1.851 0.364 0.486 0.833 0.583 CB 1.259 8 1.894 1.584 0.021 0.258 0.714 0.429 CB 0.817 ? G: 10 15.426 2.158 0.126 0.888 1.000 0.778 CB 1.525 H: 10 14.339 2.010 0.360 0.868 1.000 0.889 CB 1.278 10 residues pruned to eliminate duplicates I: 14 4.339 1.590 0.457 0.395 0.462 0.231 N 1.257 J: 12 6.748 1.618 0.374 0.517 0.818 0.455 CB 1.100 K: 14 23.013 2.097 0.751 0.812 0.923 0.692 CB 1.436 L: 8 8.232 2.034 0.416 0.659 1.000 0.429 CB 0.932 8 residues pruned to eliminate duplicates M: 10 6.895 1.920 0.353 0.414 0.778 0.444 CB 1.245 10 residues pruned to eliminate duplicates N: 6 5.069 1.828 0.325 0.594 0.800 0.800 CB 1.069 O: 6 6.613 1.802 0.607 0.399 0.800 0.800 CB 1.419 P: 6 3.089 1.644 0.368 0.590 0.600 0.600 CB 0.939 Q: 9 7.968 1.854 0.349 0.776 1.000 0.375 CB 0.883 R: 8 8.719 1.614 0.590 0.783 1.000 0.714 CB 1.001 S: 14 25.936 2.146 0.764 0.858 1.000 0.692 CB 1.399 14 residues pruned to eliminate duplicates T: 14 15.584 2.056 0.512 0.777 0.923 0.769 CB 1.180 14 residues pruned to eliminate duplicates U: 15 20.836 2.052 0.521 0.901 1.000 0.857 CB 1.274 15 residues pruned to eliminate duplicates V: 9 15.175 2.061 0.420 0.826 1.000 0.625 CB 1.383 9 residues pruned to eliminate duplicates W: 12 9.774 1.917 0.474 0.456 0.909 0.455 CB 1.199 11 residues pruned to eliminate duplicates X: 8 7.569 1.892 0.153 0.600 0.857 0.571 N 1.391 Y: 7 7.154 1.908 0.003 0.881 1.000 1.000 CB 1.105 6 residues pruned to eliminate duplicates Z: 13 13.703 1.929 0.469 0.587 0.833 0.500 CB 1.540 13 residues pruned to eliminate duplicates Z: 8 9.530 1.935 0.091 0.823 1.000 0.857 CB 1.290 8 residues pruned to eliminate duplicates Z: 10 6.507 1.962 0.208 0.798 1.000 0.667 CB 0.705 10 residues pruned to eliminate duplicates Z: 7 5.123 1.732 0.141 0.509 1.000 0.333 CB 1.048 Z: 9 3.660 1.572 0.316 0.221 0.625 0.500 N 1.388 Z: 9 5.698 1.923 0.124 0.543 1.000 0.875 CB 0.894 Z: 11 9.006 1.887 0.265 0.616 0.800 0.400 CB 1.337 Z: 13 16.263 1.946 0.411 0.850 0.833 0.667 CB 1.520 Z: 8 12.353 2.158 0.628 0.790 1.000 0.714 CB 1.030 Z: 6 3.728 1.982 0.076 0.614 0.600 0.600 CB 1.170 Z: 15 10.139 1.781 0.335 0.447 0.857 0.500 N 1.404 Z: 10 8.401 1.656 0.751 0.495 0.889 0.444 N 1.091 Z: 15 25.280 2.044 0.682 0.842 1.000 0.786 CB 1.465 14 residues pruned to eliminate duplicates Z: 8 3.467 1.756 0.230 0.500 0.714 0.571 CB 0.849 Z: 13 7.658 2.022 0.486 0.868 0.750 0.583 CB 0.717 Z: 7 12.837 1.977 0.201 0.861 1.000 0.833 CB 1.622 Z: 8 14.422 1.779 0.828 0.782 1.000 0.857 CB 1.307 Z: 7 4.867 1.719 0.440 0.410 1.000 0.500 CB 0.882 Z: 8 3.492 1.639 0.051 0.382 0.714 0.429 O 1.217 Z: 11 6.968 1.720 0.456 0.387 0.800 0.300 N 1.240 Z: 16 12.448 1.728 0.357 0.831 0.933 0.600 CB 1.104 Z: 14 21.567 2.073 0.412 0.905 1.000 0.846 CB 1.454 14 residues pruned to eliminate duplicates Z: 6 4.158 1.793 0.380 0.299 0.800 0.400 CB 1.177 Z: 13 13.160 1.941 0.531 0.564 0.917 0.417 CB 1.311 7 residues pruned to eliminate duplicates Z: 13 11.140 1.874 0.270 0.631 0.833 0.500 CB 1.433 13 residues pruned to eliminate duplicates Z: 6 5.681 1.879 0.340 0.463 0.600 0.400 CA 1.747 9 residues pruned to eliminate duplicates Z: 10 5.793 1.917 -0.019 0.518 0.778 0.444 CB 1.298 Z: 8 5.118 1.653 0.714 0.293 0.714 0.429 O 1.206 Z: 7 4.634 1.710 0.409 0.522 0.667 0.500 CB 1.153 Z: 14 27.434 2.160 0.608 0.892 1.000 0.923 CB 1.574 14 residues pruned to eliminate duplicates Z: 10 8.946 1.817 0.206 0.591 0.889 0.889 N 1.404 6 residues pruned to eliminate duplicates Z: 15 11.443 1.890 0.449 0.824 0.857 0.643 CB 0.984 Z: 12 3.188 1.572 0.088 0.392 0.636 0.545 CB 0.990 Z: 14 19.009 1.898 0.592 0.830 0.923 0.846 O 1.421 13 residues pruned to eliminate duplicates Z: 8 5.907 1.951 0.153 0.295 0.857 0.571 CB 1.457 7 residues pruned to eliminate duplicates Z: 10 7.992 2.065 0.119 0.830 0.889 0.889 CB 0.975 Z: 8 3.686 1.754 -0.110 0.442 1.000 0.714 CB 0.948 Z: 6 2.601 1.639 0.146 0.392 0.800 0.800 CB 0.869 Z: 11 10.835 2.025 0.469 0.862 1.000 0.900 CB 0.846 11 residues pruned to eliminate duplicates Z: 11 5.000 1.667 0.376 0.196 0.900 0.400 CB 1.101 Z: 11 12.420 1.942 0.196 0.835 0.900 0.800 CB 1.408 11 residues pruned to eliminate duplicates Z: 10 5.799 1.807 0.352 0.513 0.778 0.222 N 1.004 Z: 14 13.750 1.841 0.426 0.792 0.846 0.538 O 1.329 14 residues pruned to eliminate duplicates Z: 6 6.235 1.719 0.296 0.349 1.000 0.600 CB 1.475 Z: 6 6.440 1.660 0.784 0.618 0.800 0.800 C 1.087 Z: 10 5.397 1.773 0.503 0.601 0.889 0.444 CB 0.690 Z: 8 3.733 1.735 0.737 0.199 0.571 0.571 CB 1.173 Z: 8 15.477 1.809 0.957 0.691 1.000 0.429 CB 1.388 8 residues pruned to eliminate duplicates Z: 15 10.315 1.679 0.270 0.752 0.786 0.500 N 1.314 Z: 7 4.606 2.030 0.383 0.798 0.833 0.833 CB 0.619 7 residues pruned to eliminate duplicates Z: 13 10.184 1.867 0.328 0.797 0.917 0.750 CB 0.998 13 residues pruned to eliminate duplicates Z: 6 5.818 1.806 0.702 0.491 0.600 0.400 CB 1.424 7 residues pruned to eliminate duplicates Z: 8 2.301 1.743 0.232 0.452 0.571 0.286 CB 0.745 Z: 11 14.063 1.978 0.273 0.772 0.900 0.700 CB 1.543 8 residues pruned to eliminate duplicates Z: 8 4.339 1.765 0.064 0.609 0.857 0.571 CB 0.919 Z: 14 12.260 1.711 0.372 0.670 0.923 0.769 CB 1.341 7 residues pruned to eliminate duplicates Z: 7 8.106 1.884 0.397 0.706 1.000 0.667 CB 1.043 5 residues pruned to eliminate duplicates Z: 16 21.149 1.939 0.436 0.854 1.000 0.867 N 1.448 15 residues pruned to eliminate duplicates Z: 10 7.896 1.812 0.114 0.618 0.889 0.667 CB 1.312 Z: 6 2.192 1.271 0.869 0.383 0.600 0.400 N 0.779 Z: 8 12.998 1.821 0.860 0.761 1.000 0.714 CB 1.150 8 residues pruned to eliminate duplicates Z: 6 3.120 1.511 -0.053 0.697 0.800 0.400 O 1.018 Z: 6 7.116 1.810 0.320 0.467 1.000 0.600 CB 1.377 Z: 9 5.951 1.774 -0.015 0.630 1.000 0.625 CB 1.065 Z: 6 2.799 1.391 0.439 0.518 0.800 0.600 CB 0.768 Z: 8 11.049 2.076 0.125 0.724 1.000 0.714 N 1.461 9 residues pruned to eliminate duplicates Z: 12 12.032 2.008 0.510 0.801 1.000 0.727 CB 0.920 11 residues pruned to eliminate duplicates Z: 6 2.798 1.868 0.379 0.599 0.800 0.400 CB 0.552 6 residues pruned to eliminate duplicates Z: 9 4.982 1.614 0.375 0.343 0.750 0.375 N 1.256 Z: 7 5.814 1.611 0.221 0.698 0.833 0.667 N 1.209 6 residues pruned to eliminate duplicates Z: 6 4.195 1.618 0.793 0.766 0.800 0.800 CB 0.639 Z: 6 2.222 1.519 0.270 0.291 0.600 0.400 O 1.086 Z: 6 3.811 1.583 0.972 0.668 0.800 0.600 CB 0.585 Z: 10 6.977 1.754 0.159 0.542 0.889 0.778 CB 1.235 Z: 12 20.405 2.143 0.736 0.871 1.000 0.727 CB 1.206 12 residues pruned to eliminate duplicates Z: 6 3.588 1.269 0.501 0.465 0.800 0.600 O 1.092 Z: 8 8.569 1.614 0.882 0.609 0.857 0.571 CA 1.121 Z: 11 10.098 1.917 0.489 0.503 0.800 0.600 CB 1.395 12 residues pruned to eliminate duplicates Z: 9 4.231 1.489 0.849 0.295 0.750 0.375 CB 0.911 Z: 9 4.250 1.451 0.773 0.814 1.000 0.625 CB 0.444 Z: 6 5.597 1.839 -0.066 0.580 1.000 0.400 CB 1.350 5 residues pruned to eliminate duplicates Z: 12 15.072 1.792 0.221 0.902 1.000 1.000 CB 1.482 14 residues pruned to eliminate duplicates Z: 8 11.484 1.755 0.728 0.778 0.857 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 15 11.498 1.791 0.580 0.469 0.857 0.429 CB 1.307 15 residues pruned to eliminate duplicates Z: 19 20.407 2.015 0.579 0.708 0.833 0.722 CB 1.502 16 residues pruned to eliminate duplicates Z: 7 4.898 1.850 0.563 0.305 0.833 0.500 O 1.031 7 residues pruned to eliminate duplicates Z: 7 10.247 1.864 0.272 0.742 1.000 0.667 CB 1.420 Z: 10 5.195 1.405 0.722 0.365 0.778 0.333 N 1.064 Z: 9 9.859 1.978 0.466 0.633 0.875 0.625 CB 1.212 Z: 15 10.968 1.712 0.443 0.686 0.786 0.571 CB 1.274 16 residues pruned to eliminate duplicates Z: 6 4.335 1.385 0.486 0.770 0.800 0.400 CB 0.927 Z: 6 2.279 1.219 0.806 0.544 0.600 0.600 N 0.739 Z: 11 8.288 1.897 0.087 0.861 0.900 0.700 CB 1.037 11 residues pruned to eliminate duplicates Z: 15 8.861 1.925 0.478 0.628 0.929 0.786 CB 0.795 9 residues pruned to eliminate duplicates Z: 9 4.530 1.645 0.378 0.269 0.875 0.375 O 1.051 Z: 6 3.780 1.608 0.535 0.356 0.800 0.600 N 0.999 Z: 7 3.236 1.510 0.079 0.265 0.833 0.500 CB 1.273 Z: 11 7.943 1.898 0.283 0.520 1.000 0.600 CB 1.012 9 residues pruned to eliminate duplicates Z: 6 2.781 1.531 0.465 0.290 0.600 0.400 O 1.171 6 residues pruned to eliminate duplicates Z: 8 3.301 1.928 0.264 0.236 0.571 0.286 CB 1.217 Z: 6 2.922 1.561 0.038 0.298 0.800 0.800 CB 1.263 Z: 6 5.760 1.571 0.314 0.832 1.000 0.800 CB 0.937 Z: 6 3.806 1.462 0.574 0.582 1.000 0.600 CB 0.684 6 residues pruned to eliminate duplicates Z: 11 6.493 1.972 0.351 0.599 0.800 0.400 CB 0.877 13 residues pruned to eliminate duplicates Z: 7 3.545 1.510 0.263 0.425 0.667 0.667 N 1.231 Z: 7 3.982 1.407 0.568 0.303 0.833 0.167 CA 1.101 Z: 11 16.340 2.070 0.457 0.852 1.000 0.500 CB 1.267 21 residues pruned to eliminate duplicates Z: 11 17.861 2.083 0.424 0.797 0.900 0.600 CB 1.631 11 residues pruned to eliminate duplicates Z: 8 8.592 1.932 0.294 0.655 0.857 0.714 CB 1.312 8 residues pruned to eliminate duplicates Z: 8 4.862 1.518 0.360 0.693 0.714 0.571 N 1.044 7 residues pruned to eliminate duplicates Z: 7 7.732 1.790 0.552 0.274 1.000 0.500 CB 1.469 7 residues pruned to eliminate duplicates Z: 6 4.628 1.761 0.780 0.419 0.600 0.400 N 1.197 6 residues pruned to eliminate duplicates Z: 6 8.037 1.435 0.732 0.610 1.000 0.200 CB 1.302 Z: 15 7.517 1.772 0.253 0.419 0.929 0.500 CB 1.060 15 residues pruned to eliminate duplicates 6 1.365 1.416 0.229 0.331 0.800 0.400 CB 0.528 ? Z: 15 6.900 1.793 0.210 0.361 0.857 0.571 N 1.152 10 residues pruned to eliminate duplicates Z: 6 2.606 1.901 0.112 0.206 0.800 0.400 CB 0.976 Z: 9 7.069 1.348 0.338 0.727 1.000 0.750 O 1.130 Z: 6 3.048 1.401 0.575 0.720 1.000 0.400 CB 0.506 Z: 7 4.921 1.390 0.382 0.438 1.000 0.667 CB 1.114 Z: 19 12.596 1.900 0.405 0.429 0.833 0.611 N 1.436 33 residues pruned to eliminate duplicates Z: 7 9.274 1.923 0.303 0.783 1.000 0.833 CB 1.177 9 residues pruned to eliminate duplicates Z: 9 8.943 1.953 0.314 0.537 1.000 0.500 CB 1.189 Z: 10 10.121 1.863 0.554 0.623 0.889 0.667 CB 1.167 9 residues pruned to eliminate duplicates Z: 14 5.184 1.722 0.650 0.243 0.615 0.385 CB 1.107 9 residues pruned to eliminate duplicates Z: 7 12.514 1.755 0.878 0.716 0.833 0.667 N 1.529 8 residues pruned to eliminate duplicates Z: 11 5.941 1.758 1.056 0.685 0.800 0.600 CB 0.548 11 residues pruned to eliminate duplicates Z: 7 3.890 1.683 -0.099 0.527 1.000 0.667 CB 1.019 Z: 6 3.159 2.000 0.018 0.784 1.000 0.800 CB 0.541 Z: 6 8.360 1.708 0.782 0.685 0.800 0.800 CB 1.296 Z: 10 6.244 1.829 0.000 0.581 0.889 0.556 CB 1.183 10 residues pruned to eliminate duplicates Z: 17 16.152 1.888 0.482 0.772 0.875 0.562 CB 1.297 17 residues pruned to eliminate duplicates Z: 17 16.664 2.056 0.164 0.705 0.938 0.750 CB 1.541 18 residues pruned to eliminate duplicates Z: 8 4.937 1.776 0.491 0.198 0.857 0.286 CB 1.178 Z: 10 8.422 1.743 0.759 0.673 0.778 0.667 CB 1.004 10 residues pruned to eliminate duplicates Z: 11 6.993 1.817 0.404 0.415 0.700 0.500 CB 1.352 8 1.391 1.443 0.020 0.232 0.714 0.571 CB 0.683 ? Z: 6 3.328 1.720 -0.146 0.268 1.000 0.600 N 1.319 Z: 16 6.982 1.777 0.364 0.275 0.800 0.400 CB 1.199 16 residues pruned to eliminate duplicates Z: 7 3.033 1.640 0.064 0.357 0.667 0.167 CA 1.242 Z: 9 5.347 1.775 -0.055 0.656 0.875 0.750 CB 1.115 Z: 8 6.176 2.039 0.014 0.748 0.857 0.857 CB 1.055 Z: 7 2.679 1.495 0.421 0.303 0.833 0.500 CB 0.769 Z: 10 14.561 1.966 0.553 0.789 0.778 0.778 CA 1.585 9 residues pruned to eliminate duplicates Z: 6 3.996 1.471 0.544 0.417 0.800 0.400 O 1.072 Z: 6 3.929 1.515 0.430 0.664 1.000 0.800 CB 0.697 Z: 11 13.662 2.210 0.282 0.884 1.000 0.800 CB 1.101 12 residues pruned to eliminate duplicates Z: 7 5.689 1.965 0.616 0.654 1.000 0.833 CB 0.634 7 residues pruned to eliminate duplicates Z: 6 3.459 1.619 0.467 0.351 0.600 0.400 N 1.276 Z: 6 3.117 1.830 0.475 0.541 0.800 0.600 CB 0.620 Z: 6 4.633 1.826 0.638 0.353 0.600 0.600 CB 1.354 Z: 6 4.658 1.643 0.504 0.457 0.800 0.400 O 1.101 5 residues pruned to eliminate duplicates Z: 9 2.929 1.577 0.246 0.185 0.625 0.500 O 1.231 Z: 7 3.545 1.147 0.461 0.842 1.000 0.667 CB 0.644 Z: 6 2.917 1.686 -0.436 0.715 1.000 1.000 CB 1.128 Z: 7 2.219 1.610 0.200 0.277 0.667 0.500 N 0.905 Z: 9 3.286 1.431 0.499 0.238 0.750 0.500 N 0.978 Z: 7 4.375 1.246 0.640 0.715 0.833 0.833 CB 0.863 Z: 6 4.720 1.418 0.724 0.400 1.000 0.400 O 0.960 Z: 8 4.055 1.552 0.041 0.555 1.000 0.857 CB 0.898 Z: 7 6.172 1.415 0.641 0.720 0.833 0.500 N 1.068 Z: 11 4.129 1.806 0.050 0.397 0.700 0.500 CB 1.097 11 residues pruned to eliminate duplicates Z: 11 7.250 1.667 0.267 0.640 0.900 0.600 CB 1.057 11 residues pruned to eliminate duplicates Z: 9 10.677 1.794 0.298 0.869 0.875 0.750 N 1.353 9 residues pruned to eliminate duplicates Z: 6 3.430 1.655 0.317 0.597 0.800 0.600 CB 0.802 Z: 6 3.431 1.487 0.455 0.528 0.800 0.600 CB 0.862 Z: 10 4.327 1.585 0.434 0.380 0.667 0.444 O 1.081 17 residues pruned to eliminate duplicates Z: 6 2.175 1.360 0.149 0.494 0.800 0.600 CB 0.783 Z: 11 6.792 1.875 0.340 0.726 0.800 0.500 CB 0.872 11 residues pruned to eliminate duplicates Z: 8 13.844 1.722 1.189 0.693 0.857 0.714 N 1.358 8 residues pruned to eliminate duplicates Z: 13 11.257 1.887 0.465 0.483 0.917 0.500 CB 1.305 13 residues pruned to eliminate duplicates Z: 29 10.758 1.771 0.291 0.426 0.750 0.357 CB 1.281 29 residues pruned to eliminate duplicates Z: 8 5.014 1.633 0.337 0.812 0.857 0.714 CB 0.772 Z: 15 10.039 1.635 0.407 0.672 1.000 0.500 CB 0.995 Z: 6 2.399 1.567 0.293 0.447 0.600 0.400 N 0.932 Z: 13 6.575 1.785 0.020 0.452 0.833 0.583 CB 1.314 13 residues pruned to eliminate duplicates Z: 9 4.606 1.696 0.504 0.387 0.750 0.500 N 0.960 Z: 6 7.580 1.579 1.230 0.538 1.000 0.400 N 0.927 Z: 11 8.065 1.589 0.605 0.610 0.800 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 6 3.015 1.592 0.515 0.295 0.600 0.400 CB 1.172 6 residues pruned to eliminate duplicates Z: 6 5.679 1.704 0.396 0.856 0.800 0.800 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 2.069 1.421 0.266 0.784 1.000 0.600 CB 0.401 Z: 10 7.416 1.917 0.041 0.718 0.889 0.778 CB 1.144 10 residues pruned to eliminate duplicates 7 1.961 1.848 -0.010 0.498 0.500 0.500 CB 0.877 ? Z: 15 5.583 1.716 0.478 0.317 0.714 0.429 CB 1.008 7 1.638 1.731 -0.058 0.245 0.500 0.333 CB 1.101 ? Z: 6 3.972 1.358 0.719 0.379 1.000 0.400 CB 0.866 Z: 11 2.961 1.403 0.188 0.304 0.800 0.200 N 0.874 Z: 7 2.072 1.403 0.405 0.391 0.500 0.333 N 0.963 Z: 10 3.867 1.660 0.364 0.208 0.778 0.333 N 1.033 Z: 16 6.465 1.871 0.068 0.594 0.800 0.467 CB 0.954 16 residues pruned to eliminate duplicates Z: 7 3.785 1.854 0.332 0.398 0.667 0.167 CB 1.045 Z: 6 11.865 2.116 0.198 0.776 1.000 0.600 CB 1.641 5 residues pruned to eliminate duplicates Z: 6 2.609 1.572 0.238 0.448 0.800 0.600 N 0.791 Z: 9 3.344 1.589 0.376 0.701 0.750 0.250 CB 0.600 Z: 7 7.169 2.001 0.109 0.681 0.833 0.833 CB 1.340 6 residues pruned to eliminate duplicates Z: 6 3.112 1.780 -0.142 0.635 0.600 0.400 CB 1.337 5 residues pruned to eliminate duplicates Z: 16 15.220 1.859 0.605 0.674 0.867 0.667 N 1.295 16 residues pruned to eliminate duplicates Z: 9 11.758 2.019 0.019 0.808 1.000 0.875 CB 1.545 9 residues pruned to eliminate duplicates Z: 6 3.488 1.496 0.723 0.296 0.800 0.400 CB 0.950 Z: 8 4.514 1.483 0.546 0.340 0.714 0.286 CB 1.241 Z: 9 8.136 1.907 0.822 0.767 0.750 0.625 CB 0.871 9 residues pruned to eliminate duplicates Z: 12 7.729 1.946 0.118 0.895 1.000 0.909 CB 0.767 12 residues pruned to eliminate duplicates Z: 7 4.714 1.419 0.287 0.718 1.000 0.667 CB 0.865 Z: 14 6.392 1.623 0.508 0.356 0.923 0.538 CB 0.917 14 residues pruned to eliminate duplicates Z: 15 8.298 1.696 0.329 0.347 0.857 0.429 CB 1.354 15 residues pruned to eliminate duplicates Z: 11 2.926 1.549 0.474 0.119 0.600 0.200 CB 1.092 9 residues pruned to eliminate duplicates Z: 7 6.372 1.860 0.554 0.274 0.833 0.500 CB 1.395 Z: 12 4.287 1.537 0.170 0.310 0.727 0.364 CB 1.220 6 residues pruned to eliminate duplicates Z: 13 11.947 1.797 0.240 0.899 1.000 0.833 CB 1.107 13 residues pruned to eliminate duplicates 6 1.438 1.230 0.266 0.383 0.600 0.400 N 0.779 ? Z: 6 5.770 1.979 0.248 0.611 0.800 0.600 CB 1.176 Z: 9 7.055 1.866 0.113 0.644 1.000 0.750 CB 1.050 8 residues pruned to eliminate duplicates Z: 15 18.703 1.919 0.484 0.805 0.929 0.714 N 1.449 15 residues pruned to eliminate duplicates Z: 11 2.865 1.781 0.250 0.459 0.600 0.500 CB 0.707 11 residues pruned to eliminate duplicates Z: 14 9.312 1.791 0.635 0.532 0.769 0.538 CB 1.111 13 residues pruned to eliminate duplicates Z: 7 4.153 1.682 0.313 0.468 0.833 0.500 CB 0.952 6 residues pruned to eliminate duplicates Z: 9 3.686 1.818 -0.196 0.612 0.875 0.750 CB 0.916 Z: 17 18.026 2.017 0.653 0.680 0.812 0.500 CB 1.410 17 residues pruned to eliminate duplicates Z: 7 4.036 1.639 -0.118 0.575 1.000 0.500 CB 1.060 Z: 7 6.210 1.591 0.585 0.530 0.833 0.667 CB 1.171 6 residues pruned to eliminate duplicates Z: 8 4.147 1.620 0.322 0.521 0.857 0.714 CB 0.837 Z: 6 4.040 1.339 0.337 0.365 1.000 0.800 C 1.167 Z: 14 15.822 1.823 0.919 0.815 0.846 0.538 N 1.127 14 residues pruned to eliminate duplicates Z: 8 3.161 1.674 0.130 0.354 0.857 0.429 CB 0.864 Z: 10 3.221 1.566 0.396 0.223 0.778 0.333 N 0.874 Z: 10 3.771 1.711 0.383 0.424 0.889 0.778 CB 0.647 9 residues pruned to eliminate duplicates Z: 15 8.141 1.842 0.483 0.505 0.857 0.571 CB 0.924 15 residues pruned to eliminate duplicates Z: 16 18.977 2.008 0.288 0.727 1.000 0.600 CB 1.543 15 residues pruned to eliminate duplicates Z: 9 5.326 1.546 0.576 0.539 0.875 0.625 CB 0.850 5 residues pruned to eliminate duplicates Z: 7 2.218 1.131 0.327 0.276 0.833 0.500 N 0.933 Z: 8 5.016 1.705 -0.014 0.728 0.857 0.714 CB 1.071 Z: 13 4.627 1.459 0.398 0.373 0.917 0.667 CB 0.818 Z: 7 2.918 1.481 0.424 0.267 0.833 0.333 N 0.883 Z: 8 2.357 1.304 0.566 0.261 0.571 0.429 N 1.003 Z: 11 6.600 1.811 0.332 0.396 0.700 0.500 CB 1.380 Z: 8 3.770 0.981 0.765 0.509 1.000 0.571 CB 0.815 Z: 7 3.998 1.700 0.228 0.665 0.833 0.500 CB 0.805 Z: 12 3.967 1.442 0.390 0.312 0.727 0.273 CB 1.011 Z: 9 4.623 1.764 0.257 0.352 0.875 0.375 N 0.989 Z: 6 6.325 1.750 0.679 0.587 0.800 0.400 N 1.107 6 residues pruned to eliminate duplicates 6 0.888 1.476 -0.155 0.354 0.600 0.400 N 0.622 ? Z: 8 5.521 1.886 0.177 0.401 0.714 0.429 N 1.461 4 residues pruned to eliminate duplicates Z: 9 5.153 1.808 -0.017 0.651 0.875 0.625 CB 1.018 8 residues pruned to eliminate duplicates Z: 11 4.837 1.571 0.567 0.476 0.800 0.400 CB 0.796 11 residues pruned to eliminate duplicates 6 1.495 1.366 0.299 0.295 0.400 0.400 CB 1.185 ? Z: 8 9.442 1.777 0.805 0.547 0.857 0.571 CB 1.240 8 residues pruned to eliminate duplicates 6 1.458 1.231 0.063 0.446 0.800 0.400 N 0.659 ? Z: 7 6.703 1.654 0.389 0.787 1.000 0.667 CB 0.925 Z: 16 8.000 1.745 0.609 0.590 0.733 0.533 CB 0.920 16 residues pruned to eliminate duplicates 7 1.452 1.276 -0.234 0.337 0.667 0.333 CB 1.086 ? Z: 6 2.905 1.477 0.458 0.380 0.600 0.600 CB 1.143 Z: 8 2.819 1.463 0.547 0.411 0.571 0.429 CB 0.905 6 0.854 1.468 0.084 0.100 0.400 0.200 CB 1.000 ? Using tripeptides from previous cycle as seeds Z: 6 3.908 1.862 0.732 0.311 0.600 0.400 CB 1.114 6 residues pruned to eliminate duplicates Z: 9 11.100 2.009 0.550 0.487 1.000 0.500 CB 1.277 9 residues pruned to eliminate duplicates Z: 6 3.140 1.867 0.162 0.343 0.600 0.400 O 1.280 6 residues pruned to eliminate duplicates Z: 7 4.703 1.988 0.469 0.389 0.667 0.500 CB 1.110 Z: 6 4.114 1.496 0.328 0.298 0.800 0.600 CA 1.451 Z: 7 2.773 1.492 0.677 0.266 0.500 0.500 N 1.180 7 residues pruned to eliminate duplicates Z: 8 2.087 1.486 0.168 0.175 0.857 0.143 N 0.785 Z: 6 3.383 1.547 0.413 0.372 0.800 0.600 CB 0.992 Z: 6 2.178 1.613 -0.008 0.346 0.800 0.000 N 0.899 5 residues pruned to eliminate duplicates Z: 6 2.649 1.700 -0.031 0.197 0.800 0.200 N 1.290 6 residues pruned to eliminate duplicates Z: 9 5.333 1.797 0.332 0.382 0.750 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 11 5.384 1.773 0.098 0.415 0.800 0.700 CB 1.196 11 residues pruned to eliminate duplicates Z: 8 4.386 1.545 0.266 0.539 0.714 0.429 O 1.142 Z: 6 3.397 1.776 0.106 0.456 0.800 0.400 CB 1.011 6 residues pruned to eliminate duplicates Z: 11 7.693 1.895 0.213 0.505 0.900 0.500 CB 1.170 11 residues pruned to eliminate duplicates Z: 10 6.629 1.909 0.158 0.435 0.889 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 15 7.589 1.878 0.184 0.340 0.929 0.500 CB 1.169 15 residues pruned to eliminate duplicates Z: 11 9.646 2.011 0.304 0.531 0.900 0.800 CB 1.254 12 residues pruned to eliminate duplicates Z: 7 3.455 1.601 0.536 0.239 0.667 0.333 CB 1.164 7 residues pruned to eliminate duplicates Z: 10 7.763 1.919 0.330 0.425 0.889 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 12 8.113 1.850 0.213 0.468 0.818 0.636 CB 1.377 11 residues pruned to eliminate duplicates Z: 6 3.210 1.309 0.529 0.339 1.000 0.800 CB 0.854 6 residues pruned to eliminate duplicates Z: 10 7.080 1.891 0.429 0.288 0.778 0.556 CB 1.424 11 residues pruned to eliminate duplicates Z: 6 2.379 1.690 0.363 0.269 0.600 0.400 CB 1.002 6 residues pruned to eliminate duplicates Z: 32 14.854 1.923 0.516 0.385 0.774 0.516 CB 1.336 52 residues pruned to eliminate duplicates Z: 6 6.362 1.669 0.792 0.272 1.000 0.600 CB 1.233 6 residues pruned to eliminate duplicates Z: 10 9.723 1.972 0.393 0.480 0.778 0.667 CB 1.548 10 residues pruned to eliminate duplicates Z: 20 7.502 1.777 0.227 0.319 0.789 0.474 CB 1.221 17 residues pruned to eliminate duplicates Z: 6 2.155 1.590 0.127 0.359 0.800 0.600 O 0.782 Z: 6 6.677 1.666 0.391 0.440 1.000 0.800 O 1.371 6 residues pruned to eliminate duplicates Z: 6 3.590 1.578 0.262 0.285 0.800 0.600 CB 1.283 Z: 6 2.484 1.448 0.311 0.503 1.000 0.600 CB 0.583 Z: 7 4.867 1.649 0.232 0.393 0.833 0.667 N 1.315 12 residues pruned to eliminate duplicates Z: 7 6.956 1.423 0.367 0.731 1.000 0.500 N 1.186 6 residues pruned to eliminate duplicates Z: 8 4.374 1.593 0.145 0.442 0.857 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 8 6.365 1.803 0.316 0.429 0.857 0.429 CB 1.273 5 residues pruned to eliminate duplicates Z: 8 6.071 1.652 0.481 0.462 0.857 0.571 CB 1.138 6 residues pruned to eliminate duplicates Z: 6 2.684 1.459 -0.051 0.434 1.000 1.000 CB 0.929 6 residues pruned to eliminate duplicates Z: 12 7.968 1.964 0.167 0.494 0.727 0.455 CB 1.450 6 residues pruned to eliminate duplicates Z: 6 3.944 1.509 0.501 0.735 0.800 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 11 5.286 1.962 -0.100 0.483 0.800 0.500 CB 1.203 11 residues pruned to eliminate duplicates Z: 10 7.337 1.870 0.218 0.536 0.778 0.222 N 1.333 10 residues pruned to eliminate duplicates Z: 10 7.744 1.904 0.119 0.460 0.889 0.333 N 1.420 11 residues pruned to eliminate duplicates Z: 10 5.452 1.804 0.189 0.369 0.778 0.333 N 1.254 10 residues pruned to eliminate duplicates Z: 9 6.265 1.868 0.105 0.426 1.000 0.250 N 1.159 18 residues pruned to eliminate duplicates Z: 9 5.602 1.735 0.491 0.594 0.750 0.375 CB 0.933 9 residues pruned to eliminate duplicates Z: 16 8.896 1.836 0.349 0.454 0.733 0.200 N 1.325 16 residues pruned to eliminate duplicates Z: 9 6.528 1.898 0.180 0.394 0.875 0.500 N 1.317 9 residues pruned to eliminate duplicates Z: 17 8.515 1.769 0.320 0.628 0.750 0.438 CB 1.077 19 residues pruned to eliminate duplicates Z: 8 5.745 1.580 0.618 0.531 0.714 0.143 CB 1.153 8 residues pruned to eliminate duplicates 6 1.943 1.435 1.334 0.259 0.400 0.200 CB 0.854 ? Z: 14 7.985 1.868 0.193 0.522 0.692 0.462 CB 1.404 14 residues pruned to eliminate duplicates Z: 14 9.041 1.886 0.184 0.470 0.846 0.385 CB 1.368 14 residues pruned to eliminate duplicates Z: 13 10.385 1.837 0.410 0.475 0.833 0.583 CB 1.425 13 residues pruned to eliminate duplicates Z: 15 9.570 1.827 0.302 0.530 0.786 0.357 CB 1.328 15 residues pruned to eliminate duplicates Z: 18 9.325 1.723 0.367 0.436 0.824 0.353 CB 1.246 18 residues pruned to eliminate duplicates Z: 14 11.966 1.853 0.240 0.624 1.000 0.692 CB 1.286 14 residues pruned to eliminate duplicates Z: 10 7.261 1.774 0.390 0.397 0.889 0.556 CB 1.231 10 residues pruned to eliminate duplicates Z: 15 9.895 1.820 0.301 0.512 0.786 0.571 CB 1.405 15 residues pruned to eliminate duplicates Z: 15 12.773 1.818 0.337 0.559 1.000 0.643 CB 1.326 14 residues pruned to eliminate duplicates Z: 8 5.715 1.771 0.303 0.672 0.714 0.286 CB 1.118 Z: 6 11.391 1.798 0.752 0.653 1.000 0.400 CB 1.402 8 residues pruned to eliminate duplicates Z: 8 7.324 1.818 0.567 0.495 0.857 0.286 CB 1.138 8 residues pruned to eliminate duplicates Z: 7 6.259 1.802 0.123 0.599 0.833 0.333 CB 1.378 6 residues pruned to eliminate duplicates Z: 6 8.534 1.953 0.456 0.715 0.800 0.400 CB 1.380 Z: 7 7.910 1.722 0.355 0.755 0.833 0.333 CB 1.322 6 residues pruned to eliminate duplicates Z: 7 5.317 1.707 -0.008 0.732 0.833 0.500 CB 1.249 7 residues pruned to eliminate duplicates Z: 8 4.634 1.765 0.512 0.383 0.714 0.429 CB 1.041 8 residues pruned to eliminate duplicates Z: 10 9.529 1.732 0.566 0.546 1.000 0.444 CB 1.119 7 residues pruned to eliminate duplicates Z: 7 7.911 1.601 0.611 0.506 1.000 0.333 CB 1.245 7 residues pruned to eliminate duplicates Z: 7 5.509 1.913 -0.070 0.564 1.000 0.667 O 1.188 Z: 9 6.663 1.894 0.001 0.472 0.875 0.375 CB 1.461 15 residues pruned to eliminate duplicates Z: 11 10.670 1.913 0.211 0.558 0.900 0.800 CB 1.529 15 residues pruned to eliminate duplicates Z: 10 10.204 2.005 0.100 0.670 0.889 0.556 CB 1.483 18 residues pruned to eliminate duplicates Z: 9 12.067 1.854 0.322 0.726 0.875 0.750 CB 1.623 10 residues pruned to eliminate duplicates Z: 9 11.333 1.850 0.232 0.611 1.000 0.500 CB 1.581 9 residues pruned to eliminate duplicates Z: 6 11.671 1.967 0.347 0.671 1.000 0.400 CB 1.683 6 residues pruned to eliminate duplicates Z: 6 9.334 1.742 0.605 0.750 1.000 0.600 CB 1.195 5 residues pruned to eliminate duplicates Z: 6 4.892 1.607 0.282 0.701 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 7 5.483 1.654 0.795 0.599 0.667 0.333 N 1.029 7 residues pruned to eliminate duplicates Z: 6 2.196 1.668 0.117 0.511 0.600 0.400 N 0.868 6 residues pruned to eliminate duplicates Z: 11 10.409 1.819 0.491 0.475 0.900 0.400 CB 1.383 9 residues pruned to eliminate duplicates Z: 8 16.467 1.864 0.767 0.722 1.000 0.286 O 1.546 9 residues pruned to eliminate duplicates Z: 8 8.646 1.777 0.500 0.690 0.857 0.429 N 1.202 8 residues pruned to eliminate duplicates Z: 10 12.928 1.945 0.423 0.667 0.889 0.667 CB 1.501 10 residues pruned to eliminate duplicates Z: 22 6.389 1.626 0.570 0.201 0.619 0.381 N 1.258 23 residues pruned to eliminate duplicates Z: 16 12.427 1.699 0.700 0.626 0.667 0.400 O 1.480 17 residues pruned to eliminate duplicates Z: 11 16.702 1.869 0.337 0.831 1.000 0.700 O 1.588 11 residues pruned to eliminate duplicates Z: 13 16.849 1.881 0.565 0.644 0.917 0.417 N 1.575 13 residues pruned to eliminate duplicates Z: 11 7.647 1.741 0.634 0.463 0.700 0.400 CB 1.261 11 residues pruned to eliminate duplicates Z: 14 8.123 1.705 0.495 0.507 0.692 0.154 CB 1.268 14 residues pruned to eliminate duplicates Z: 6 8.623 1.766 0.693 0.682 0.800 0.200 CB 1.364 6 residues pruned to eliminate duplicates Z: 14 8.865 1.689 0.642 0.463 0.692 0.308 N 1.329 14 residues pruned to eliminate duplicates Z: 8 4.608 1.817 0.476 0.443 0.714 0.286 CB 0.965 Z: 14 14.049 1.989 0.362 0.698 0.846 0.769 CB 1.419 23 residues pruned to eliminate duplicates Z: 10 17.729 1.975 0.509 0.774 0.889 0.667 N 1.752 10 residues pruned to eliminate duplicates Z: 8 4.261 1.916 0.151 0.518 0.571 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 15 8.889 1.914 0.134 0.479 0.786 0.357 CB 1.423 15 residues pruned to eliminate duplicates Z: 10 11.910 2.083 0.438 0.603 0.778 0.556 N 1.545 10 residues pruned to eliminate duplicates Z: 12 7.921 2.042 0.396 0.545 0.636 0.455 N 1.259 12 residues pruned to eliminate duplicates Z: 9 12.535 2.139 0.426 0.631 0.750 0.500 CB 1.712 9 residues pruned to eliminate duplicates Z: 13 13.979 2.032 0.344 0.724 0.917 0.750 CB 1.317 12 residues pruned to eliminate duplicates Z: 9 14.058 2.082 0.461 0.819 0.875 0.750 CB 1.416 9 residues pruned to eliminate duplicates Z: 11 14.812 2.140 0.520 0.662 0.800 0.700 CB 1.550 10 residues pruned to eliminate duplicates Z: 14 7.282 1.809 0.080 0.525 0.846 0.462 CB 1.192 14 residues pruned to eliminate duplicates Z: 12 11.061 2.079 0.466 0.540 0.727 0.545 N 1.447 12 residues pruned to eliminate duplicates Z: 9 8.741 2.065 0.252 0.387 1.000 0.125 CB 1.348 9 residues pruned to eliminate duplicates Z: 6 2.811 1.515 0.447 0.263 0.800 0.600 O 0.940 6 residues pruned to eliminate duplicates Z: 12 6.397 1.999 0.246 0.185 0.727 0.364 N 1.554 6 residues pruned to eliminate duplicates Z: 12 14.755 1.959 0.512 0.605 0.909 0.455 CB 1.495 12 residues pruned to eliminate duplicates Z: 14 9.760 1.900 0.456 0.240 0.923 0.538 CB 1.432 12 residues pruned to eliminate duplicates Z: 9 19.534 2.193 0.391 0.876 1.000 0.875 CB 1.646 9 residues pruned to eliminate duplicates Z: 19 14.373 1.974 0.416 0.424 0.889 0.389 N 1.476 26 residues pruned to eliminate duplicates Z: 12 13.930 2.039 0.228 0.800 0.909 0.818 CB 1.420 12 residues pruned to eliminate duplicates Z: 11 13.442 2.055 0.339 0.625 0.900 0.900 CB 1.525 11 residues pruned to eliminate duplicates Z: 19 13.137 2.020 0.243 0.359 0.889 0.556 N 1.615 19 residues pruned to eliminate duplicates Z: 18 19.378 2.092 0.404 0.518 0.941 0.588 CB 1.669 18 residues pruned to eliminate duplicates Z: 20 15.199 2.022 0.231 0.479 0.947 0.526 CB 1.511 20 residues pruned to eliminate duplicates Z: 19 15.133 1.979 0.425 0.477 0.889 0.722 CB 1.456 19 residues pruned to eliminate duplicates Z: 18 14.111 2.042 0.289 0.503 0.882 0.765 CB 1.469 18 residues pruned to eliminate duplicates Z: 11 9.028 1.639 0.506 0.524 1.000 0.600 N 1.130 Z: 8 6.953 1.767 0.552 0.659 0.857 0.714 CB 0.965 8 residues pruned to eliminate duplicates Z: 8 7.524 1.836 0.569 0.610 0.857 0.571 CB 1.038 10 residues pruned to eliminate duplicates Z: 8 10.947 1.869 0.446 0.806 1.000 1.000 CB 1.173 8 residues pruned to eliminate duplicates Z: 8 9.808 1.849 0.366 0.796 1.000 0.857 CB 1.133 9 residues pruned to eliminate duplicates Z: 9 11.545 1.761 0.550 0.753 1.000 0.625 CB 1.193 8 residues pruned to eliminate duplicates Z: 8 11.300 1.808 0.562 0.773 1.000 0.714 CB 1.188 8 residues pruned to eliminate duplicates Z: 11 11.901 1.885 0.330 0.570 1.000 0.500 N 1.403 9 residues pruned to eliminate duplicates Z: 11 12.227 1.849 0.481 0.583 0.900 0.600 CB 1.449 17 residues pruned to eliminate duplicates Z: 11 10.395 1.738 0.556 0.632 0.800 0.600 N 1.342 11 residues pruned to eliminate duplicates Z: 10 6.771 1.919 0.144 0.429 0.778 0.667 N 1.423 10 residues pruned to eliminate duplicates Z: 11 10.696 1.920 0.377 0.451 1.000 0.300 N 1.345 11 residues pruned to eliminate duplicates Z: 15 10.847 1.722 0.505 0.474 0.857 0.500 N 1.339 15 residues pruned to eliminate duplicates Z: 12 9.921 1.884 0.382 0.507 0.818 0.545 N 1.395 13 residues pruned to eliminate duplicates Z: 11 18.975 1.818 0.531 0.895 1.000 0.800 CB 1.546 13 residues pruned to eliminate duplicates Z: 12 17.593 1.819 0.431 0.915 1.000 1.000 CB 1.440 12 residues pruned to eliminate duplicates Z: 11 17.565 1.916 0.357 0.912 1.000 1.000 CB 1.513 11 residues pruned to eliminate duplicates Z: 12 18.349 1.787 0.464 0.895 1.000 0.909 CB 1.516 12 residues pruned to eliminate duplicates Z: 13 17.307 1.791 0.504 0.897 1.000 0.917 CB 1.327 13 residues pruned to eliminate duplicates Z: 13 6.336 1.614 0.545 0.497 0.667 0.500 N 1.104 10 residues pruned to eliminate duplicates Z: 6 3.543 1.805 0.303 0.583 0.800 0.200 CB 0.777 Z: 6 5.023 1.733 0.019 0.517 1.000 0.400 CB 1.251 6 residues pruned to eliminate duplicates Z: 12 8.764 1.886 0.363 0.409 0.818 0.273 N 1.382 9 residues pruned to eliminate duplicates Z: 9 3.566 1.707 0.493 0.423 0.500 0.125 CB 1.072 9 residues pruned to eliminate duplicates Z: 15 8.871 1.951 0.151 0.492 0.857 0.429 CB 1.241 20 residues pruned to eliminate duplicates Z: 9 5.477 1.831 0.166 0.558 0.625 0.250 N 1.372 9 residues pruned to eliminate duplicates Z: 16 7.672 1.879 0.465 0.330 0.667 0.200 CB 1.300 16 residues pruned to eliminate duplicates Z: 6 3.873 1.673 0.533 0.621 0.600 0.200 CB 1.004 Z: 8 6.203 1.327 0.689 0.654 1.000 0.429 O 0.907 Z: 15 19.760 1.972 0.537 0.678 0.929 0.643 CB 1.593 15 residues pruned to eliminate duplicates Z: 13 10.836 1.919 0.211 0.458 1.000 0.333 CB 1.405 13 residues pruned to eliminate duplicates Z: 15 20.622 1.950 0.618 0.752 1.000 0.714 CB 1.396 15 residues pruned to eliminate duplicates Z: 13 9.707 1.980 0.259 0.472 0.917 0.333 CB 1.261 13 residues pruned to eliminate duplicates Z: 20 19.689 1.988 0.511 0.586 0.947 0.526 CB 1.461 21 residues pruned to eliminate duplicates Z: 18 22.043 1.816 0.581 0.859 1.000 0.824 N 1.370 18 residues pruned to eliminate duplicates Z: 21 21.853 2.040 0.410 0.676 1.000 0.500 CB 1.444 20 residues pruned to eliminate duplicates Z: 13 16.958 1.905 0.745 0.690 0.833 0.667 CB 1.484 13 residues pruned to eliminate duplicates Z: 20 19.283 2.052 0.456 0.660 0.947 0.579 CB 1.348 20 residues pruned to eliminate duplicates Z: 19 21.767 2.062 0.327 0.668 1.000 0.389 CB 1.606 21 residues pruned to eliminate duplicates Z: 14 19.302 1.924 0.575 0.771 0.923 0.538 CB 1.506 14 residues pruned to eliminate duplicates Z: 17 17.790 2.113 0.478 0.656 0.812 0.562 N 1.517 17 residues pruned to eliminate duplicates Z: 20 21.061 2.103 0.332 0.755 1.000 0.684 CB 1.375 20 residues pruned to eliminate duplicates Z: 11 14.058 2.052 0.600 0.780 0.800 0.600 N 1.323 11 residues pruned to eliminate duplicates Z: 18 19.414 2.068 0.427 0.768 0.941 0.529 CB 1.336 18 residues pruned to eliminate duplicates Z: 12 11.231 2.097 0.529 0.484 0.727 0.545 CB 1.476 11 residues pruned to eliminate duplicates Z: 10 14.087 2.054 0.437 0.613 0.889 0.444 N 1.608 10 residues pruned to eliminate duplicates Z: 10 12.165 2.008 0.220 0.697 0.889 0.444 N 1.556 10 residues pruned to eliminate duplicates Z: 11 13.095 2.110 0.538 0.532 0.800 0.500 N 1.546 11 residues pruned to eliminate duplicates Z: 10 13.516 2.061 0.354 0.584 0.889 0.667 N 1.676 10 residues pruned to eliminate duplicates Z: 8 9.138 2.204 0.398 0.407 0.714 0.429 CB 1.731 8 residues pruned to eliminate duplicates Z: 12 12.494 2.074 0.584 0.460 0.818 0.364 CB 1.459 12 residues pruned to eliminate duplicates Z: 11 13.850 2.126 0.342 0.493 0.900 0.400 CB 1.718 11 residues pruned to eliminate duplicates Z: 23 13.874 1.937 0.362 0.377 0.955 0.409 CB 1.339 24 residues pruned to eliminate duplicates Z: 14 8.774 1.600 0.634 0.493 0.846 0.462 CB 1.108 15 residues pruned to eliminate duplicates Z: 8 9.217 2.032 0.270 0.440 0.857 0.429 CB 1.675 10 residues pruned to eliminate duplicates Z: 8 11.228 1.882 0.508 0.581 0.857 0.429 CA 1.613 8 residues pruned to eliminate duplicates Z: 6 9.105 2.215 0.308 0.526 0.800 0.400 N 1.713 6 residues pruned to eliminate duplicates Z: 8 11.952 2.044 0.482 0.444 1.000 0.714 CB 1.580 12 residues pruned to eliminate duplicates Z: 7 6.339 1.944 0.471 0.561 0.667 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 26 11.122 1.869 0.333 0.388 0.720 0.440 CB 1.396 26 residues pruned to eliminate duplicates Z: 23 14.901 1.906 0.395 0.431 0.864 0.364 CB 1.487 23 residues pruned to eliminate duplicates Z: 6 5.821 1.864 0.412 0.498 0.800 0.200 N 1.239 6 residues pruned to eliminate duplicates Z: 10 6.928 1.717 -0.039 0.813 0.889 0.222 CB 1.199 9 residues pruned to eliminate duplicates Z: 10 9.913 1.750 0.358 0.763 0.889 0.222 CB 1.239 10 residues pruned to eliminate duplicates Z: 11 9.718 1.690 0.282 0.762 0.900 0.400 CB 1.249 10 residues pruned to eliminate duplicates Z: 11 9.994 1.709 0.263 0.746 1.000 0.300 CB 1.175 11 residues pruned to eliminate duplicates Z: 8 6.775 1.746 0.184 0.851 1.000 0.429 CB 0.917 8 residues pruned to eliminate duplicates Z: 9 5.801 1.793 0.405 0.761 0.750 0.125 CB 0.861 9 residues pruned to eliminate duplicates Z: 10 6.200 1.806 0.427 0.660 0.667 0.444 CB 1.037 10 residues pruned to eliminate duplicates Z: 10 11.514 1.738 0.409 0.653 1.000 0.444 CB 1.360 8 residues pruned to eliminate duplicates Z: 10 11.108 1.668 0.694 0.662 1.000 0.444 CB 1.128 10 residues pruned to eliminate duplicates Z: 8 13.743 1.881 1.003 0.702 0.857 0.571 CB 1.338 8 residues pruned to eliminate duplicates Z: 8 11.960 1.983 0.512 0.620 0.857 0.429 CB 1.570 9 residues pruned to eliminate duplicates Z: 9 16.901 1.938 0.592 0.785 1.000 0.750 CB 1.507 9 residues pruned to eliminate duplicates Z: 12 12.476 1.613 0.726 0.630 0.909 0.545 CB 1.315 10 residues pruned to eliminate duplicates Z: 7 13.800 1.848 0.710 0.780 1.000 0.833 CB 1.393 7 residues pruned to eliminate duplicates Z: 11 7.292 1.601 0.445 0.686 0.700 0.500 CB 1.201 7 residues pruned to eliminate duplicates Z: 12 7.114 1.500 0.523 0.626 0.727 0.455 O 1.147 10 residues pruned to eliminate duplicates Z: 10 9.385 1.581 0.465 0.760 0.889 0.444 CB 1.207 10 residues pruned to eliminate duplicates Z: 7 4.236 1.700 0.287 0.461 0.667 0.000 N 1.234 7 residues pruned to eliminate duplicates Z: 6 3.670 1.722 0.571 0.443 0.600 0.000 N 1.072 6 residues pruned to eliminate duplicates Z: 7 10.500 1.739 1.130 0.611 0.833 0.500 CB 1.250 6 residues pruned to eliminate duplicates Z: 7 13.526 1.786 0.925 0.795 1.000 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 13 9.942 1.544 0.474 0.773 0.833 0.500 N 1.189 13 residues pruned to eliminate duplicates Z: 13 9.590 1.789 0.305 0.511 1.000 0.417 N 1.173 Z: 14 26.500 2.093 0.551 0.869 1.000 0.769 CB 1.653 46 residues pruned to eliminate duplicates Z: 11 23.676 2.210 0.584 0.865 1.000 0.800 CB 1.567 11 residues pruned to eliminate duplicates Z: 14 26.701 2.139 0.710 0.879 1.000 0.846 CB 1.468 14 residues pruned to eliminate duplicates Z: 16 23.499 2.067 0.658 0.707 0.933 0.733 CB 1.571 16 residues pruned to eliminate duplicates Z: 21 17.942 1.952 0.710 0.559 0.800 0.550 CB 1.418 21 residues pruned to eliminate duplicates Z: 17 22.661 2.035 0.546 0.705 1.000 0.688 CB 1.494 19 residues pruned to eliminate duplicates Z: 15 24.709 2.073 0.738 0.857 1.000 0.714 CB 1.351 16 residues pruned to eliminate duplicates Z: 14 29.709 2.173 0.812 0.848 1.000 0.846 CB 1.552 14 residues pruned to eliminate duplicates Z: 15 24.781 2.072 0.745 0.861 0.929 0.643 CB 1.449 15 residues pruned to eliminate duplicates Z: 19 24.264 2.103 0.507 0.715 0.944 0.611 CB 1.574 19 residues pruned to eliminate duplicates Z: 14 27.615 2.198 0.533 0.823 1.000 0.692 CB 1.718 14 residues pruned to eliminate duplicates Z: 19 20.687 2.055 0.431 0.710 0.889 0.556 CB 1.542 19 residues pruned to eliminate duplicates Z: 16 17.691 2.040 0.363 0.688 0.867 0.467 CB 1.596 15 residues pruned to eliminate duplicates Z: 6 5.412 1.387 0.882 0.830 1.000 0.400 CB 0.697 Z: 7 3.156 1.539 0.085 0.325 0.833 0.667 O 1.122 9 residues pruned to eliminate duplicates Z: 7 5.285 1.384 0.501 0.441 1.000 0.333 C 1.103 Z: 12 6.147 1.729 0.371 0.534 0.818 0.364 CB 0.924 12 residues pruned to eliminate duplicates Z: 16 11.317 1.841 0.417 0.703 0.867 0.600 CB 1.075 17 residues pruned to eliminate duplicates Z: 7 3.816 1.649 0.189 0.646 0.667 0.667 N 1.040 7 residues pruned to eliminate duplicates Z: 13 4.668 1.896 0.160 0.322 0.750 0.417 CB 0.994 7 residues pruned to eliminate duplicates Z: 9 6.566 1.805 0.616 0.698 0.750 0.500 CB 0.886 9 residues pruned to eliminate duplicates Z: 11 6.706 1.882 0.118 0.535 0.900 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 11 7.564 1.906 0.211 0.562 0.900 0.500 CB 1.084 11 residues pruned to eliminate duplicates Z: 16 6.288 1.695 0.436 0.403 0.800 0.533 CB 0.923 16 residues pruned to eliminate duplicates Z: 7 5.936 1.905 0.015 0.612 0.833 0.167 CB 1.354 7 residues pruned to eliminate duplicates Z: 13 10.897 1.914 0.268 0.693 0.917 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 23 14.294 1.900 0.217 0.635 0.955 0.500 CB 1.216 27 residues pruned to eliminate duplicates Z: 17 11.624 1.712 0.312 0.764 0.812 0.500 CB 1.261 18 residues pruned to eliminate duplicates Z: 15 8.963 1.823 0.200 0.770 0.786 0.500 CB 1.098 15 residues pruned to eliminate duplicates Z: 17 12.418 1.898 0.371 0.556 0.938 0.562 CB 1.205 17 residues pruned to eliminate duplicates Z: 21 14.468 1.937 0.190 0.659 0.900 0.550 CB 1.346 21 residues pruned to eliminate duplicates Z: 9 7.346 1.893 0.121 0.446 0.875 0.500 CB 1.478 Z: 6 10.583 1.735 0.723 0.843 1.000 0.600 CB 1.178 6 residues pruned to eliminate duplicates Z: 6 6.790 1.753 0.551 0.665 0.800 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 6 5.401 1.738 0.752 0.601 0.800 0.600 CB 0.901 6 residues pruned to eliminate duplicates Z: 13 11.767 1.889 0.503 0.546 0.917 0.750 CB 1.248 13 residues pruned to eliminate duplicates Z: 14 10.679 1.805 0.491 0.566 0.769 0.538 N 1.342 14 residues pruned to eliminate duplicates Z: 16 13.843 1.833 0.623 0.577 0.933 0.733 CB 1.195 16 residues pruned to eliminate duplicates Z: 6 2.818 1.326 0.423 0.216 0.800 0.600 C 1.165 6 residues pruned to eliminate duplicates Z: 13 10.738 1.921 0.648 0.518 0.750 0.667 CB 1.282 13 residues pruned to eliminate duplicates Z: 15 15.143 1.846 0.751 0.560 0.929 0.786 CB 1.273 15 residues pruned to eliminate duplicates Z: 6 2.084 1.692 0.324 0.100 0.600 0.200 CB 1.155 5 residues pruned to eliminate duplicates Z: 6 3.397 1.817 0.337 0.456 0.600 0.400 N 1.090 6 residues pruned to eliminate duplicates Z: 7 6.367 2.167 0.098 0.508 0.833 0.667 CB 1.301 8 residues pruned to eliminate duplicates Z: 6 6.030 1.555 0.429 0.476 1.000 0.800 N 1.244 4 residues pruned to eliminate duplicates Z: 6 2.900 1.212 0.528 0.499 1.000 0.600 N 0.701 6 residues pruned to eliminate duplicates 446 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 10 D: 7 E: 7 F: 7 G: 6 H: 7 I: 14 J: 7 K: 11 L: 7 M: 8 N: 7 O: 7 P: 10 Q: 8 R: 15 S: 14 T: 7 U: 7 V: 10 W: 10 X: 7 Y: 6 Z: 15 Z: 18 Z: 9 Z: 15 Z: 15 Z: 18 Z: 22 Z: 11 Z: 11 Z: 13 Z: 22 Z: 36 Z: 9 Z: 16 CC for partial structure against native data = 16.18 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.472, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4236 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 915 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 12.805 2.200 0.298 0.843 1.000 1.000 CB 1.494 B: 8 5.726 2.086 0.283 0.525 0.857 0.571 CB 0.921 8 residues pruned to eliminate duplicates C: 14 24.871 2.173 0.668 0.877 0.923 0.769 CB 1.498 D: 8 6.555 1.782 -0.025 0.648 0.857 0.571 CB 1.449 E: 9 10.348 2.176 0.471 0.525 1.000 0.500 CB 1.115 6 residues pruned to eliminate duplicates F: 10 7.118 2.003 0.166 0.477 0.778 0.444 CB 1.337 10 residues pruned to eliminate duplicates G: 6 4.454 2.163 0.540 0.494 0.600 0.600 CB 1.003 6 residues pruned to eliminate duplicates H: 12 13.624 2.055 0.594 0.901 1.000 1.000 CB 0.896 I: 7 9.132 1.884 0.188 0.833 1.000 1.000 CB 1.250 8 residues pruned to eliminate duplicates J: 9 4.542 1.730 0.145 0.323 0.875 0.500 CB 1.125 K: 15 25.388 2.037 0.619 0.848 1.000 0.714 CB 1.526 14 residues pruned to eliminate duplicates L: 11 8.991 1.913 0.323 0.661 0.700 0.400 CB 1.382 M: 11 12.322 1.746 0.328 0.859 1.000 0.800 O 1.237 N: 8 11.631 2.199 0.459 0.605 0.857 0.571 CB 1.446 8 residues pruned to eliminate duplicates O: 13 14.873 1.892 0.580 0.594 1.000 0.833 CB 1.313 P: 14 17.484 1.813 0.764 0.786 0.923 0.846 O 1.278 Q: 14 25.179 2.092 0.724 0.848 1.000 0.692 CB 1.437 14 residues pruned to eliminate duplicates R: 12 5.436 1.823 0.193 0.330 0.727 0.364 CB 1.247 S: 11 11.766 1.830 0.325 0.791 0.900 0.800 CB 1.321 11 residues pruned to eliminate duplicates T: 10 14.695 2.152 0.131 0.847 1.000 0.667 CB 1.495 11 residues pruned to eliminate duplicates U: 9 8.015 1.652 0.167 0.770 0.875 0.500 N 1.323 V: 7 7.925 1.836 0.256 0.820 0.833 0.667 CB 1.275 W: 14 5.124 1.754 0.344 0.305 0.769 0.308 CB 0.974 X: 11 4.776 1.762 0.222 0.307 0.800 0.400 CB 1.086 Y: 8 3.463 1.788 0.253 0.317 0.714 0.571 CB 1.002 Z: 7 4.765 1.913 0.154 0.384 0.833 0.500 CB 1.197 8 residues pruned to eliminate duplicates Z: 17 11.158 1.707 0.305 0.512 0.875 0.562 N 1.415 17 residues pruned to eliminate duplicates Z: 15 17.430 2.026 0.336 0.864 1.000 0.714 CB 1.261 14 residues pruned to eliminate duplicates Z: 8 7.081 1.946 0.325 0.552 0.714 0.429 N 1.381 Z: 10 4.403 1.734 0.294 0.599 0.778 0.556 CB 0.765 Z: 8 4.324 1.965 0.035 0.520 0.714 0.429 CB 1.103 Z: 9 5.596 1.848 0.177 0.414 1.000 0.250 CB 0.994 Z: 6 8.740 2.030 0.420 0.784 1.000 0.800 CB 1.056 5 residues pruned to eliminate duplicates Z: 8 6.230 1.905 0.092 0.504 0.857 0.429 CB 1.315 Z: 6 4.773 2.019 -0.002 0.568 0.600 0.600 O 1.654 Z: 8 4.033 1.640 0.379 0.347 0.714 0.571 CB 1.113 Z: 8 9.931 2.175 0.270 0.879 1.000 1.000 CB 0.986 Z: 15 17.180 1.826 0.577 0.720 0.929 0.714 CB 1.408 Z: 9 15.489 1.917 0.775 0.768 1.000 0.750 CB 1.269 Z: 7 5.554 2.154 0.064 0.502 0.833 0.667 CB 1.185 8 residues pruned to eliminate duplicates Z: 16 8.990 1.885 0.452 0.489 0.733 0.467 CB 1.169 Z: 10 3.505 1.846 0.026 0.691 0.889 0.667 CB 0.583 8 residues pruned to eliminate duplicates Z: 6 4.190 1.891 0.520 0.291 0.800 0.400 CB 1.030 8 residues pruned to eliminate duplicates Z: 7 7.319 1.782 0.447 0.678 0.833 0.500 CB 1.181 Z: 7 3.680 1.591 0.469 0.290 0.667 0.333 O 1.220 Z: 6 8.360 1.951 0.264 0.711 1.000 0.200 CB 1.253 Z: 12 10.284 2.011 0.415 0.478 0.818 0.182 CB 1.362 9 residues pruned to eliminate duplicates Z: 6 8.398 1.931 0.344 0.854 1.000 1.000 CB 1.069 Z: 8 5.415 1.867 0.027 0.319 0.857 0.571 CB 1.521 Z: 11 7.794 1.813 0.403 0.484 0.900 0.400 CB 1.094 Z: 10 6.599 1.684 0.339 0.434 0.778 0.667 CB 1.343 Z: 7 5.868 1.748 0.293 0.530 1.000 0.667 CB 1.028 Z: 10 8.021 1.681 0.395 0.720 0.889 0.556 CB 1.051 10 residues pruned to eliminate duplicates Z: 10 15.506 1.908 0.508 0.840 1.000 0.667 CB 1.340 Z: 10 4.565 1.498 0.199 0.443 0.778 0.444 CB 1.155 Z: 12 5.197 1.670 0.389 0.354 0.818 0.545 CB 0.967 Z: 6 6.659 2.220 0.138 0.659 0.800 0.600 CB 1.271 Z: 7 3.525 2.102 0.238 0.209 0.667 0.167 CB 1.170 7 residues pruned to eliminate duplicates 6 1.536 1.188 0.638 0.342 0.600 0.400 N 0.699 ? Z: 15 9.058 1.972 0.119 0.479 0.786 0.357 CB 1.426 14 residues pruned to eliminate duplicates Z: 10 4.314 1.918 0.269 0.536 0.556 0.444 CB 1.026 11 residues pruned to eliminate duplicates Z: 8 5.299 1.846 0.383 0.416 0.857 0.714 CB 0.999 5 residues pruned to eliminate duplicates Z: 9 16.080 1.973 0.692 0.727 1.000 0.750 CB 1.388 9 residues pruned to eliminate duplicates Z: 13 4.301 1.731 0.322 0.193 0.667 0.500 CB 1.173 Z: 6 3.443 1.433 0.363 0.558 0.800 0.400 C 0.932 Z: 11 5.732 1.751 0.232 0.504 0.800 0.500 CB 1.047 11 residues pruned to eliminate duplicates Z: 8 3.559 1.685 0.350 0.122 0.714 0.429 N 1.332 Z: 7 4.473 1.779 0.200 0.734 0.833 0.500 CB 0.832 Z: 6 3.624 1.912 0.533 0.321 0.600 0.400 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 3.269 1.705 0.747 0.520 0.800 0.600 CB 0.602 Z: 20 18.373 1.928 0.581 0.544 0.947 0.684 N 1.398 10 residues pruned to eliminate duplicates Z: 10 7.509 2.049 0.393 0.406 0.778 0.556 CB 1.244 10 residues pruned to eliminate duplicates Z: 6 6.650 2.029 0.185 0.592 0.800 0.400 CB 1.416 6 residues pruned to eliminate duplicates Z: 6 3.039 1.678 0.212 0.571 0.800 0.600 CB 0.780 Z: 7 3.338 1.634 -0.070 0.293 0.833 0.500 CB 1.356 Z: 14 10.319 1.804 0.490 0.523 0.923 0.385 CB 1.128 15 residues pruned to eliminate duplicates Z: 9 13.313 1.858 0.420 0.786 1.000 0.375 N 1.387 8 residues pruned to eliminate duplicates Z: 8 4.267 1.523 0.470 0.292 0.857 0.429 CB 1.061 Z: 8 13.653 1.834 0.702 0.828 1.000 0.714 CB 1.245 8 residues pruned to eliminate duplicates Z: 6 2.379 1.583 0.342 0.284 0.600 0.400 CB 1.064 Z: 8 3.508 1.810 0.106 0.321 0.714 0.429 CB 1.130 Z: 6 7.019 1.705 0.081 0.711 1.000 1.000 O 1.407 Z: 10 3.733 1.580 0.301 0.329 0.778 0.444 CB 0.939 Z: 6 6.179 2.138 0.134 0.596 1.000 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 7 7.642 1.744 0.646 0.684 0.833 0.667 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 2.588 1.903 0.132 0.426 0.400 0.400 N 1.450 Z: 9 5.553 1.947 0.252 0.377 0.750 0.625 CB 1.224 Z: 8 6.611 1.534 0.565 0.487 0.857 0.714 CA 1.231 Z: 13 25.686 2.089 0.647 0.866 1.000 0.833 CB 1.577 13 residues pruned to eliminate duplicates Z: 9 10.184 1.923 0.831 0.450 0.875 0.500 CB 1.230 Z: 16 6.126 1.786 0.524 0.389 0.733 0.467 CB 0.891 11 residues pruned to eliminate duplicates Z: 12 9.402 1.875 0.174 0.798 0.909 0.727 CB 1.092 12 residues pruned to eliminate duplicates Z: 6 6.393 1.908 -0.061 0.815 1.000 1.000 N 1.214 6 residues pruned to eliminate duplicates Z: 11 10.258 1.950 0.402 0.460 0.900 0.500 CB 1.374 20 residues pruned to eliminate duplicates Z: 7 5.907 1.803 0.341 0.529 0.833 0.500 CB 1.164 Z: 16 7.440 1.602 0.409 0.444 0.867 0.333 CB 1.040 Z: 6 3.538 1.709 0.263 0.545 1.000 1.000 CB 0.702 Z: 10 4.065 1.853 0.396 0.330 0.778 0.444 CB 0.811 10 residues pruned to eliminate duplicates Z: 8 3.001 1.421 0.365 0.332 0.714 0.571 CB 0.984 Z: 7 2.995 1.628 0.069 0.441 0.833 0.500 CB 0.896 Z: 7 5.542 1.751 -0.045 0.723 0.833 0.500 CB 1.328 Z: 7 3.957 1.699 0.168 0.392 1.000 0.667 CB 0.913 Z: 6 5.901 1.786 0.136 0.764 1.000 0.600 CB 1.029 Z: 14 4.916 1.708 0.084 0.327 0.846 0.385 CB 1.053 Z: 6 2.965 1.709 0.034 0.577 0.600 0.600 N 1.162 Z: 8 12.475 1.909 0.484 0.645 1.000 0.714 CB 1.454 9 residues pruned to eliminate duplicates Z: 14 6.682 1.861 0.555 0.326 0.615 0.231 CB 1.259 14 residues pruned to eliminate duplicates Z: 7 3.344 1.988 0.162 0.334 0.667 0.500 CB 1.063 Z: 9 8.143 1.666 0.427 0.807 1.000 0.750 CB 0.927 Z: 15 8.851 1.797 0.398 0.488 0.714 0.429 CB 1.334 15 residues pruned to eliminate duplicates Z: 15 13.209 1.834 0.394 0.759 0.786 0.500 CB 1.396 15 residues pruned to eliminate duplicates Z: 16 8.513 1.880 0.235 0.418 0.800 0.400 CB 1.290 23 residues pruned to eliminate duplicates Z: 7 6.203 1.923 -0.004 0.610 0.833 0.500 O 1.429 Z: 6 3.257 1.540 0.766 0.300 0.600 0.400 N 1.116 Z: 8 10.210 1.550 0.881 0.833 1.000 0.857 CB 0.993 6 residues pruned to eliminate duplicates Z: 13 11.183 1.905 0.728 0.824 0.917 0.833 CB 0.808 Z: 6 8.198 1.812 0.656 0.622 0.800 0.600 N 1.361 Z: 7 6.126 1.751 0.311 0.518 0.833 0.500 O 1.284 Z: 9 13.263 1.637 0.784 0.780 1.000 0.500 CB 1.255 8 residues pruned to eliminate duplicates Z: 10 11.958 2.017 0.764 0.907 1.000 0.778 CB 0.796 8 residues pruned to eliminate duplicates Z: 12 7.193 1.861 0.363 0.440 0.727 0.545 CB 1.250 12 residues pruned to eliminate duplicates Z: 6 2.725 1.408 0.510 0.618 0.800 0.800 CB 0.641 Z: 6 5.827 1.443 0.191 0.697 1.000 0.600 O 1.267 Z: 7 6.024 1.627 0.407 0.795 0.833 0.667 CB 0.995 Z: 7 7.251 1.438 0.707 0.753 1.000 0.667 N 0.963 Z: 10 4.148 1.794 0.100 0.216 0.667 0.222 CB 1.467 10 residues pruned to eliminate duplicates Z: 6 3.752 1.749 0.256 0.424 0.800 0.600 N 1.033 Z: 12 4.457 1.781 0.118 0.405 0.818 0.455 CB 0.912 12 residues pruned to eliminate duplicates Z: 16 4.298 1.663 0.250 0.456 0.733 0.333 CB 0.761 13 residues pruned to eliminate duplicates Z: 8 5.994 1.592 0.220 0.430 1.000 0.286 O 1.254 Z: 7 2.896 1.460 0.374 0.372 1.000 0.833 CB 0.676 Z: 11 3.260 1.706 0.352 0.352 0.400 0.200 CB 1.311 Z: 12 5.680 1.619 0.349 0.263 0.727 0.273 CB 1.413 Z: 13 7.813 1.466 0.235 0.808 0.917 0.667 O 1.039 10 residues pruned to eliminate duplicates Z: 13 9.346 1.896 0.230 0.399 0.833 0.667 CB 1.545 13 residues pruned to eliminate duplicates Z: 9 3.933 1.431 0.804 0.164 0.625 0.250 CB 1.298 Z: 6 3.271 1.656 0.624 0.328 0.600 0.400 CB 1.094 8 1.131 1.533 0.616 0.202 0.286 0.143 CB 0.861 ? Z: 16 16.706 1.808 0.715 0.835 0.867 0.667 CB 1.202 16 residues pruned to eliminate duplicates Z: 6 8.541 1.809 0.400 0.800 1.000 0.800 CB 1.160 Z: 12 7.798 1.672 0.747 0.302 0.818 0.273 CB 1.227 17 residues pruned to eliminate duplicates Z: 12 7.032 1.697 0.458 0.781 0.727 0.364 CB 0.920 Z: 8 5.528 1.812 0.534 0.393 1.000 0.714 CB 0.842 Z: 8 8.879 1.713 0.560 0.824 1.000 0.714 CB 0.948 Z: 6 8.192 1.815 0.047 0.791 1.000 1.000 O 1.493 Z: 9 5.249 1.855 0.001 0.487 0.875 0.625 CB 1.156 Z: 8 4.774 1.882 0.315 0.435 0.857 0.286 CB 0.910 8 residues pruned to eliminate duplicates Z: 9 4.732 1.428 0.304 0.637 0.875 0.750 CB 0.902 7 residues pruned to eliminate duplicates Z: 8 2.824 1.644 -0.022 0.233 0.857 0.429 CB 1.057 8 residues pruned to eliminate duplicates Z: 7 5.018 1.487 0.335 0.544 0.833 0.667 CB 1.186 Z: 9 8.022 1.639 0.683 0.460 0.750 0.250 O 1.428 Z: 8 5.999 1.780 0.570 0.304 0.714 0.429 N 1.413 Z: 8 6.160 1.529 -0.003 0.791 1.000 0.429 N 1.184 Z: 20 13.557 1.788 0.547 0.488 0.842 0.526 CB 1.351 15 residues pruned to eliminate duplicates Z: 12 10.944 1.863 0.080 0.707 1.000 0.636 CB 1.359 11 residues pruned to eliminate duplicates Z: 11 9.296 1.879 0.584 0.423 0.800 0.300 CB 1.338 11 residues pruned to eliminate duplicates Z: 11 5.467 1.730 0.324 0.471 0.800 0.500 CB 0.971 10 residues pruned to eliminate duplicates Z: 9 6.217 1.878 0.306 0.564 0.875 0.625 CB 0.962 Z: 14 14.386 1.873 0.323 0.801 0.846 0.769 CB 1.462 14 residues pruned to eliminate duplicates Z: 8 12.964 1.842 0.604 0.820 1.000 1.000 CB 1.256 8 residues pruned to eliminate duplicates Z: 8 3.513 1.896 0.061 0.535 0.571 0.286 CB 1.116 Z: 6 4.137 1.841 0.387 0.683 0.800 0.800 CB 0.766 6 residues pruned to eliminate duplicates Z: 6 4.930 1.647 0.584 0.820 1.000 0.600 CB 0.640 6 residues pruned to eliminate duplicates 6 1.790 1.629 0.023 0.295 0.800 0.400 CB 0.755 ? Z: 16 7.191 1.681 0.298 0.349 0.800 0.467 CB 1.253 7 residues pruned to eliminate duplicates Z: 6 4.663 1.493 1.005 0.770 0.800 0.600 CB 0.686 Z: 7 6.584 1.859 0.530 0.746 0.667 0.667 CB 1.138 Z: 8 3.311 1.644 -0.201 0.388 0.857 0.429 CB 1.250 Z: 7 2.275 1.597 0.321 0.263 0.667 0.500 CB 0.865 Z: 8 5.636 1.621 0.720 0.342 0.857 0.286 CB 1.059 Z: 16 6.191 1.725 0.237 0.245 0.933 0.467 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 8.164 1.676 0.368 0.857 1.000 0.600 CB 1.174 5 residues pruned to eliminate duplicates Z: 6 5.479 1.580 0.201 0.668 1.000 0.800 O 1.105 Z: 14 22.528 1.998 0.595 0.804 1.000 0.846 CB 1.504 14 residues pruned to eliminate duplicates Z: 12 6.209 1.880 0.338 0.353 0.727 0.273 N 1.200 12 residues pruned to eliminate duplicates Z: 6 7.940 1.502 0.545 0.680 1.000 0.400 O 1.298 Z: 6 3.396 1.762 0.166 0.482 0.600 0.600 CB 1.254 5 residues pruned to eliminate duplicates Z: 6 3.365 1.654 0.142 0.737 1.000 0.800 CB 0.644 6 residues pruned to eliminate duplicates Z: 7 2.471 1.832 -0.003 0.504 0.833 0.500 CB 0.660 Z: 8 3.038 1.466 0.302 0.365 0.571 0.429 CB 1.217 Z: 9 4.737 1.680 0.058 0.330 0.875 0.500 CB 1.297 9 residues pruned to eliminate duplicates Z: 8 4.654 1.554 0.386 0.555 0.857 0.571 CB 0.903 6 residues pruned to eliminate duplicates Z: 11 5.759 1.593 0.345 0.420 0.900 0.500 CB 1.027 28 residues pruned to eliminate duplicates Z: 6 7.049 1.616 0.394 0.749 1.000 0.800 CB 1.120 6 residues pruned to eliminate duplicates Z: 6 5.996 1.857 0.207 0.724 0.800 0.600 CB 1.221 6 residues pruned to eliminate duplicates Z: 11 7.348 1.823 0.039 0.718 0.900 0.800 CB 1.119 17 residues pruned to eliminate duplicates Z: 18 13.007 1.743 0.510 0.542 0.824 0.588 CB 1.397 18 residues pruned to eliminate duplicates Z: 7 9.454 1.860 0.331 0.725 1.000 0.667 CB 1.273 Z: 9 7.324 1.860 0.432 0.533 1.000 0.750 CB 0.941 9 residues pruned to eliminate duplicates 6 1.899 1.644 0.218 0.283 0.600 0.400 O 0.903 ? Z: 11 7.389 2.038 0.129 0.602 0.900 0.600 CB 1.024 7 residues pruned to eliminate duplicates Z: 6 2.017 1.330 0.201 0.300 0.800 0.600 N 0.882 Z: 15 7.563 1.861 0.144 0.537 0.714 0.500 CB 1.282 14 residues pruned to eliminate duplicates Z: 6 2.116 1.827 0.330 0.225 0.600 0.600 CB 0.896 Z: 14 13.477 1.885 0.288 0.537 1.000 0.769 CB 1.484 14 residues pruned to eliminate duplicates Z: 7 3.064 1.434 0.480 0.248 0.833 0.333 O 0.945 Z: 18 7.913 1.748 0.605 0.335 0.647 0.294 CB 1.266 13 residues pruned to eliminate duplicates Z: 20 8.856 1.746 0.382 0.386 0.789 0.579 CB 1.203 19 residues pruned to eliminate duplicates Z: 7 15.162 2.090 0.609 0.648 1.000 0.667 CB 1.603 7 residues pruned to eliminate duplicates Z: 9 3.731 1.486 0.269 0.484 0.875 0.625 CB 0.812 10 residues pruned to eliminate duplicates Z: 7 4.365 1.816 0.144 0.699 0.667 0.333 CB 1.073 7 residues pruned to eliminate duplicates Z: 7 3.724 1.784 -0.195 0.723 0.833 0.667 CB 1.040 Z: 6 2.353 1.649 -0.337 0.474 0.800 0.600 CB 1.235 7 1.978 1.699 0.193 0.083 0.500 0.333 CB 1.366 ? Z: 17 15.524 1.948 0.459 0.498 0.875 0.688 N 1.564 17 residues pruned to eliminate duplicates 6 1.250 1.358 0.385 0.697 0.800 0.600 CB 0.310 ? Z: 10 5.144 1.584 0.344 0.211 0.889 0.444 N 1.275 Z: 9 10.906 1.893 0.861 0.515 1.000 0.375 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 5.353 1.302 0.790 0.635 0.800 0.800 CB 1.131 Z: 10 3.471 1.627 0.425 0.278 0.556 0.444 CB 1.155 Z: 9 7.541 1.769 0.151 0.798 1.000 0.625 CB 1.009 7 residues pruned to eliminate duplicates Z: 7 7.793 1.469 0.534 0.852 1.000 0.833 CB 1.044 6 residues pruned to eliminate duplicates Z: 15 22.339 2.092 0.580 0.815 1.000 0.786 CB 1.373 21 residues pruned to eliminate duplicates Z: 7 4.650 1.446 0.938 0.574 0.833 0.667 CB 0.757 Z: 10 6.232 1.344 0.474 0.666 0.889 0.556 CB 1.012 8 residues pruned to eliminate duplicates Z: 8 5.903 1.647 0.250 0.744 0.857 0.714 N 1.016 Z: 7 9.578 1.701 0.757 0.689 0.833 0.833 N 1.320 7 residues pruned to eliminate duplicates Z: 6 3.383 1.849 -0.184 0.687 0.800 0.600 CB 1.056 6 residues pruned to eliminate duplicates Z: 6 2.182 1.574 0.981 0.604 0.400 0.400 CB 0.709 Z: 10 5.547 1.667 0.213 0.372 0.889 0.444 CB 1.180 Z: 7 5.139 1.915 0.103 0.657 0.833 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 6.011 1.865 0.014 0.813 1.000 0.400 CB 1.082 Z: 12 17.232 1.895 0.319 0.899 1.000 0.909 CB 1.486 11 residues pruned to eliminate duplicates Z: 11 8.386 1.982 0.110 0.816 1.000 0.700 CB 0.916 15 residues pruned to eliminate duplicates Z: 9 4.069 1.150 0.517 0.601 0.875 0.375 CB 0.856 Z: 10 13.554 1.715 0.617 0.806 1.000 0.778 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 6.873 1.705 0.272 0.414 0.875 0.500 CB 1.400 5 residues pruned to eliminate duplicates Z: 7 2.207 1.252 0.375 0.255 0.833 0.333 CB 0.832 6 1.035 1.225 0.173 0.282 0.600 0.400 CB 0.687 ? Z: 6 3.453 1.626 0.290 0.431 0.800 0.600 CB 0.988 Z: 6 4.935 1.500 -0.037 0.797 1.000 0.800 CB 1.177 Z: 6 3.686 1.414 0.519 0.388 0.800 0.400 CB 1.080 Z: 14 10.365 1.785 0.563 0.395 0.769 0.385 N 1.497 Z: 6 4.860 1.545 0.494 0.338 1.000 0.800 CB 1.123 Z: 7 5.543 1.373 0.516 0.649 1.000 0.667 CB 0.946 Z: 13 4.995 1.724 0.209 0.371 0.917 0.667 CB 0.867 Z: 12 16.582 1.850 0.829 0.836 0.909 0.545 CB 1.216 Z: 8 3.772 1.603 0.377 0.379 0.714 0.143 CB 1.028 Z: 7 6.629 1.992 0.339 0.633 0.833 0.667 CB 1.074 Z: 9 2.843 1.778 0.263 0.165 0.625 0.375 N 1.077 Z: 6 3.757 1.711 0.170 0.773 1.000 0.800 CB 0.659 Z: 7 7.405 1.974 0.370 0.457 1.000 0.333 N 1.169 13 residues pruned to eliminate duplicates Z: 10 5.859 1.564 0.395 0.248 1.000 0.444 CB 1.196 8 residues pruned to eliminate duplicates Z: 7 3.758 1.605 0.317 0.399 0.667 0.333 CB 1.212 9 1.812 1.465 0.136 0.298 0.500 0.375 CB 0.965 ? Z: 10 5.840 1.902 -0.286 0.602 0.889 0.556 CB 1.463 7 residues pruned to eliminate duplicates Z: 10 6.236 1.883 0.277 0.576 0.667 0.333 N 1.205 Z: 8 4.843 1.493 0.961 0.312 0.857 0.429 CB 0.899 Z: 8 5.959 1.879 0.341 0.329 0.857 0.429 N 1.257 Z: 11 3.387 1.539 0.235 0.294 0.800 0.300 CB 0.887 4 residues pruned to eliminate duplicates Z: 10 9.016 1.854 0.605 0.537 0.889 0.667 CB 1.096 10 residues pruned to eliminate duplicates Z: 7 4.947 1.600 0.430 0.475 1.000 0.500 CB 0.905 6 residues pruned to eliminate duplicates Z: 10 8.931 1.710 0.359 0.591 1.000 0.889 CB 1.174 Z: 10 5.503 1.677 0.660 0.714 0.667 0.333 CB 0.814 8 residues pruned to eliminate duplicates 6 1.326 1.539 0.063 0.298 0.600 0.400 CB 0.757 ? Z: 11 8.622 1.907 0.515 0.349 0.700 0.300 O 1.588 11 residues pruned to eliminate duplicates Z: 8 2.822 1.496 1.143 0.148 0.571 0.429 O 0.898 Z: 7 4.343 1.463 0.773 0.387 0.667 0.000 N 1.156 Z: 6 5.211 1.427 0.511 0.832 0.800 0.400 CB 1.015 Z: 17 16.519 1.872 0.237 0.780 1.000 0.750 CB 1.393 17 residues pruned to eliminate duplicates Z: 7 7.314 1.606 0.374 0.613 1.000 0.833 CB 1.216 6 1.366 1.345 0.497 0.301 0.800 0.400 CB 0.473 ? 6 1.348 1.526 -0.400 0.462 0.600 0.600 CB 1.140 ? Z: 14 10.958 1.865 0.327 0.567 0.846 0.615 CB 1.359 14 residues pruned to eliminate duplicates Z: 9 3.953 1.674 0.289 0.216 0.625 0.250 O 1.448 9 residues pruned to eliminate duplicates Z: 9 5.173 1.699 0.027 0.540 0.875 0.750 CB 1.152 Z: 6 6.631 1.327 1.132 0.785 1.000 0.800 CB 0.816 6 residues pruned to eliminate duplicates 6 1.907 1.656 0.280 0.173 1.000 0.400 CB 0.598 ? Z: 14 4.487 1.372 0.793 0.252 0.615 0.231 CB 1.093 Z: 6 4.143 1.034 0.845 0.667 1.000 0.600 CA 0.832 6 1.185 1.614 0.187 0.823 1.000 0.800 CB 0.209 ? Z: 7 2.665 1.441 0.490 0.249 0.667 0.500 O 1.015 Z: 10 3.533 1.413 0.643 0.128 0.778 0.333 CB 1.039 Z: 6 5.566 2.005 0.235 0.789 1.000 0.800 CB 0.780 Z: 12 10.200 1.795 0.537 0.526 0.909 0.636 CB 1.196 13 residues pruned to eliminate duplicates Z: 9 13.333 1.846 0.690 0.798 0.875 0.875 O 1.330 9 residues pruned to eliminate duplicates Z: 13 16.108 1.807 0.425 0.853 1.000 0.833 CB 1.335 13 residues pruned to eliminate duplicates Z: 10 4.214 1.481 0.351 0.341 0.778 0.444 N 1.073 8 residues pruned to eliminate duplicates Z: 6 3.726 1.457 1.127 0.357 0.600 0.000 CB 1.045 6 residues pruned to eliminate duplicates Z: 9 4.561 1.511 0.168 0.487 1.000 0.375 CB 0.926 Z: 8 10.230 1.701 0.521 0.813 1.000 0.571 CB 1.138 Z: 9 3.272 1.725 0.048 0.250 0.750 0.375 CB 1.137 Z: 7 3.214 1.508 0.388 0.356 0.667 0.667 N 1.098 Z: 8 2.424 1.467 0.143 0.273 0.714 0.286 CB 0.989 Z: 6 6.318 1.626 0.532 0.533 1.000 0.600 CB 1.098 Z: 7 5.263 1.876 0.127 0.362 0.833 0.500 CB 1.415 7 residues pruned to eliminate duplicates Z: 12 2.130 1.193 0.469 0.153 0.727 0.273 CB 0.772 12 residues pruned to eliminate duplicates Z: 7 2.354 1.726 -0.106 0.478 0.833 0.167 CB 0.764 Z: 8 2.711 1.690 0.000 0.587 0.857 0.714 N 0.651 Z: 7 5.142 1.806 0.277 0.395 0.833 0.500 N 1.220 Z: 6 2.452 1.521 0.976 0.361 0.600 0.400 CB 0.706 6 1.423 1.465 0.438 0.689 0.600 0.400 CB 0.423 ? Z: 6 3.799 1.384 0.273 0.654 0.800 0.600 O 1.044 Z: 8 4.150 1.644 0.100 0.453 0.857 0.571 CB 1.062 Z: 6 2.590 1.480 0.333 0.421 0.800 0.200 CB 0.797 Using tripeptides from previous cycle as seeds Z: 7 6.242 1.710 0.600 0.390 0.833 0.333 N 1.256 7 residues pruned to eliminate duplicates Z: 6 7.243 1.951 0.791 0.264 0.800 0.600 CB 1.516 6 residues pruned to eliminate duplicates Z: 10 11.997 1.976 0.585 0.465 1.000 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 6 2.869 1.679 0.620 0.135 0.600 0.200 N 1.239 Z: 6 2.566 1.665 -0.209 0.329 0.800 0.400 N 1.315 6 residues pruned to eliminate duplicates Z: 6 2.765 1.933 -0.295 0.278 0.800 0.200 CB 1.457 6 residues pruned to eliminate duplicates Z: 10 3.282 1.747 0.006 0.198 0.778 0.333 CB 1.146 10 residues pruned to eliminate duplicates Z: 6 3.189 1.906 0.016 0.164 0.800 0.400 CB 1.388 6 residues pruned to eliminate duplicates Z: 8 2.731 1.766 0.242 0.103 0.571 0.286 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 5.657 2.095 0.070 0.639 0.833 0.667 CB 1.085 Z: 6 3.104 1.665 0.343 0.276 0.800 0.400 CB 1.001 6 residues pruned to eliminate duplicates Z: 6 3.024 1.839 0.090 0.177 0.800 0.200 CB 1.245 6 residues pruned to eliminate duplicates Z: 11 4.525 1.482 0.269 0.424 0.900 0.500 CB 0.915 8 residues pruned to eliminate duplicates Z: 7 2.386 1.259 0.078 0.422 0.833 0.500 O 0.934 5 residues pruned to eliminate duplicates Z: 7 4.459 1.551 0.490 0.494 0.667 0.500 O 1.189 7 residues pruned to eliminate duplicates Z: 8 4.020 1.698 0.132 0.349 0.714 0.429 N 1.304 8 residues pruned to eliminate duplicates Z: 7 2.852 1.768 -0.002 0.345 0.667 0.167 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 3.498 1.757 0.275 0.277 0.571 0.143 CB 1.329 8 residues pruned to eliminate duplicates Z: 7 3.523 1.747 0.011 0.402 0.833 0.500 CB 1.084 7 residues pruned to eliminate duplicates Z: 8 3.672 1.779 -0.105 0.435 1.000 0.571 CB 0.932 8 residues pruned to eliminate duplicates Z: 7 5.265 1.715 0.226 0.508 1.000 0.833 CB 1.014 7 residues pruned to eliminate duplicates Z: 17 3.862 1.629 0.221 0.311 0.750 0.375 CB 0.798 17 residues pruned to eliminate duplicates Z: 8 4.711 1.792 0.383 0.349 0.714 0.429 CB 1.185 8 residues pruned to eliminate duplicates Z: 6 4.496 1.541 0.290 0.494 1.000 0.800 CB 1.018 5 residues pruned to eliminate duplicates Z: 6 2.045 1.577 0.138 0.240 0.600 0.200 CB 1.149 Z: 6 3.641 1.738 0.417 0.307 0.800 0.400 CB 1.023 8 residues pruned to eliminate duplicates Z: 6 5.019 1.875 0.110 0.390 0.800 0.600 CB 1.515 8 residues pruned to eliminate duplicates Z: 7 5.342 1.632 0.059 0.500 1.000 0.500 CB 1.262 6 residues pruned to eliminate duplicates Z: 6 6.098 1.672 0.118 0.822 1.000 0.800 CB 1.103 6 residues pruned to eliminate duplicates Z: 6 6.932 1.566 0.267 0.831 1.000 0.600 N 1.174 6 residues pruned to eliminate duplicates Z: 10 8.528 1.808 0.177 0.662 1.000 0.444 CB 1.150 14 residues pruned to eliminate duplicates Z: 7 8.652 1.684 0.287 0.807 1.000 0.833 CB 1.247 7 residues pruned to eliminate duplicates Z: 10 8.148 1.736 0.314 0.531 0.889 0.444 CB 1.299 10 residues pruned to eliminate duplicates Z: 9 7.049 1.852 0.229 0.681 0.875 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 6 5.141 2.017 0.032 0.525 1.000 0.400 CB 1.079 6 residues pruned to eliminate duplicates Z: 8 5.685 1.920 -0.023 0.650 0.857 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 6 6.326 2.019 0.279 0.453 0.800 0.600 CB 1.437 6 residues pruned to eliminate duplicates Z: 7 4.081 1.591 0.614 0.600 0.833 0.500 CB 0.707 5 residues pruned to eliminate duplicates Z: 8 3.639 1.517 0.248 0.383 0.857 0.286 CB 0.961 7 residues pruned to eliminate duplicates Z: 7 4.789 1.876 0.095 0.401 0.833 0.167 CB 1.267 7 residues pruned to eliminate duplicates Z: 7 6.776 1.840 0.478 0.397 0.833 0.500 CB 1.361 6 residues pruned to eliminate duplicates Z: 6 6.511 1.962 0.367 0.712 0.800 0.400 CB 1.119 11 residues pruned to eliminate duplicates Z: 8 6.263 1.908 0.385 0.747 0.857 0.143 CB 0.838 8 residues pruned to eliminate duplicates Z: 19 6.348 1.664 0.163 0.443 0.778 0.278 N 1.054 29 residues pruned to eliminate duplicates Z: 9 4.617 1.958 -0.087 0.648 0.750 0.375 CB 1.061 9 residues pruned to eliminate duplicates Z: 16 9.454 1.910 0.200 0.465 0.800 0.333 CB 1.379 14 residues pruned to eliminate duplicates Z: 11 9.309 1.924 0.236 0.496 0.800 0.500 CB 1.555 12 residues pruned to eliminate duplicates Z: 16 12.977 1.901 0.459 0.584 0.800 0.400 CB 1.393 15 residues pruned to eliminate duplicates Z: 8 4.775 1.894 0.498 0.504 0.429 0.143 N 1.479 8 residues pruned to eliminate duplicates Z: 15 10.057 1.928 0.436 0.604 0.786 0.357 CB 1.120 15 residues pruned to eliminate duplicates Z: 12 13.036 2.029 0.451 0.654 0.818 0.273 N 1.413 14 residues pruned to eliminate duplicates Z: 6 8.673 1.983 0.418 0.627 0.800 0.200 N 1.530 6 residues pruned to eliminate duplicates Z: 15 11.582 1.897 0.542 0.567 0.786 0.143 CB 1.262 15 residues pruned to eliminate duplicates Z: 18 11.651 1.734 0.233 0.499 1.000 0.529 CB 1.324 18 residues pruned to eliminate duplicates Z: 17 12.592 1.722 0.216 0.585 1.000 0.750 CB 1.386 16 residues pruned to eliminate duplicates Z: 8 2.902 1.554 0.271 0.358 0.571 0.143 O 1.133 8 residues pruned to eliminate duplicates Z: 7 7.809 1.703 0.352 0.662 1.000 0.833 CB 1.191 7 residues pruned to eliminate duplicates Z: 6 7.627 1.679 0.478 0.765 1.000 0.800 N 1.086 6 residues pruned to eliminate duplicates Z: 8 5.388 1.765 0.183 0.412 0.714 0.571 N 1.497 8 residues pruned to eliminate duplicates Z: 9 6.009 1.782 0.485 0.451 0.625 0.375 CB 1.351 9 residues pruned to eliminate duplicates Z: 8 8.407 1.659 0.414 0.698 0.857 0.429 CB 1.319 Z: 9 10.117 1.588 0.604 0.775 0.875 0.750 CB 1.259 8 residues pruned to eliminate duplicates Z: 8 9.572 1.672 0.335 0.739 0.857 0.571 CA 1.526 8 residues pruned to eliminate duplicates Z: 8 5.677 1.902 -0.009 0.353 0.857 0.286 N 1.557 8 residues pruned to eliminate duplicates Z: 9 6.271 1.732 0.280 0.440 0.750 0.375 CB 1.419 9 residues pruned to eliminate duplicates Z: 6 3.654 1.744 0.067 0.404 1.000 0.400 CB 0.972 Z: 6 4.517 1.631 0.571 0.316 0.800 0.000 CA 1.207 Z: 8 6.574 1.577 0.524 0.561 0.857 0.143 CB 1.136 9 residues pruned to eliminate duplicates Z: 7 4.694 1.345 0.571 0.685 0.667 0.167 N 1.148 7 residues pruned to eliminate duplicates Z: 9 7.678 1.838 0.451 0.583 1.000 0.375 CB 0.939 9 residues pruned to eliminate duplicates Z: 9 11.549 2.007 0.173 0.653 1.000 0.750 CB 1.504 18 residues pruned to eliminate duplicates Z: 8 9.852 2.046 0.267 0.483 0.857 0.571 CB 1.706 8 residues pruned to eliminate duplicates Z: 7 3.987 1.922 -0.141 0.306 0.833 0.667 CB 1.468 7 residues pruned to eliminate duplicates Z: 11 12.241 1.952 0.315 0.523 1.000 0.700 CB 1.474 9 residues pruned to eliminate duplicates Z: 8 13.418 1.976 0.366 0.630 1.000 0.571 CB 1.663 8 residues pruned to eliminate duplicates Z: 7 2.852 1.629 0.339 0.176 0.667 0.167 CB 1.186 7 residues pruned to eliminate duplicates Z: 11 12.142 1.886 0.360 0.483 1.000 0.600 O 1.522 11 residues pruned to eliminate duplicates Z: 11 6.099 1.595 0.389 0.403 0.900 0.400 CB 1.071 Z: 7 6.756 1.699 0.660 0.522 0.833 0.167 CB 1.148 7 residues pruned to eliminate duplicates Z: 7 8.048 1.711 0.831 0.573 0.833 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 7 6.533 1.917 0.417 0.451 1.000 0.333 CB 1.033 Z: 11 11.180 1.904 0.356 0.780 0.900 0.600 CB 1.188 20 residues pruned to eliminate duplicates Z: 12 18.865 2.040 0.408 0.887 1.000 0.909 CB 1.428 13 residues pruned to eliminate duplicates Z: 11 19.545 2.091 0.511 0.827 1.000 0.800 CB 1.475 11 residues pruned to eliminate duplicates Z: 23 9.089 1.910 0.256 0.371 0.773 0.409 CB 1.200 24 residues pruned to eliminate duplicates Z: 11 10.642 1.889 0.571 0.691 0.900 0.400 CB 1.058 11 residues pruned to eliminate duplicates Z: 12 18.190 1.985 0.722 0.777 0.909 0.636 CB 1.383 21 residues pruned to eliminate duplicates Z: 10 15.140 1.966 0.956 0.836 0.889 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 13 16.865 2.053 0.539 0.621 0.833 0.667 CB 1.650 13 residues pruned to eliminate duplicates Z: 12 15.953 1.993 0.563 0.610 0.818 0.636 CB 1.701 12 residues pruned to eliminate duplicates Z: 14 15.015 2.041 0.483 0.585 0.846 0.692 CB 1.499 14 residues pruned to eliminate duplicates Z: 8 6.972 2.261 0.349 0.579 0.571 0.429 N 1.402 7 residues pruned to eliminate duplicates Z: 14 17.933 1.941 0.483 0.614 1.000 0.615 CB 1.552 13 residues pruned to eliminate duplicates Z: 8 4.965 1.712 0.518 0.335 0.857 0.429 CB 1.009 7 residues pruned to eliminate duplicates Z: 6 5.159 1.534 0.743 0.429 0.800 0.600 N 1.161 Z: 15 15.027 1.785 0.411 0.623 0.929 0.571 CB 1.529 13 residues pruned to eliminate duplicates Z: 12 17.010 2.073 0.363 0.772 0.909 0.545 CB 1.570 12 residues pruned to eliminate duplicates Z: 10 16.869 2.035 0.322 0.703 1.000 0.556 CB 1.737 11 residues pruned to eliminate duplicates Z: 11 19.230 2.113 0.391 0.838 1.000 0.700 CB 1.546 10 residues pruned to eliminate duplicates Z: 10 12.973 2.083 0.225 0.762 0.889 0.667 CB 1.511 10 residues pruned to eliminate duplicates Z: 19 13.715 1.973 0.309 0.427 0.889 0.444 N 1.519 15 residues pruned to eliminate duplicates Z: 11 16.258 2.114 0.361 0.845 0.900 0.900 CB 1.477 11 residues pruned to eliminate duplicates Z: 9 9.714 2.174 0.264 0.596 0.750 0.625 CB 1.521 9 residues pruned to eliminate duplicates Z: 10 12.126 1.921 0.286 0.663 0.889 0.667 CB 1.583 10 residues pruned to eliminate duplicates Z: 19 16.533 2.017 0.361 0.549 0.833 0.500 CB 1.625 25 residues pruned to eliminate duplicates Z: 10 13.911 2.138 0.308 0.823 0.778 0.778 CB 1.612 10 residues pruned to eliminate duplicates Z: 9 11.301 1.895 0.596 0.766 0.875 0.875 CB 1.192 8 residues pruned to eliminate duplicates Z: 9 10.922 1.745 0.619 0.830 1.000 1.000 CB 1.028 10 residues pruned to eliminate duplicates Z: 9 9.941 1.897 0.440 0.758 0.875 0.750 CB 1.168 9 residues pruned to eliminate duplicates Z: 10 7.692 1.928 0.562 0.518 0.667 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 8.519 1.873 0.610 0.503 0.778 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 8.642 1.896 0.628 0.557 0.875 0.750 CB 1.070 8 residues pruned to eliminate duplicates Z: 9 13.249 1.861 0.690 0.715 1.000 0.375 CB 1.226 9 residues pruned to eliminate duplicates Z: 16 14.659 1.731 0.392 0.737 0.933 0.733 CB 1.361 12 residues pruned to eliminate duplicates Z: 15 17.189 1.840 0.287 0.709 1.000 0.714 CB 1.605 15 residues pruned to eliminate duplicates Z: 13 13.240 1.860 0.207 0.697 0.917 0.667 CB 1.552 13 residues pruned to eliminate duplicates Z: 14 9.747 1.726 0.500 0.414 0.846 0.538 N 1.351 14 residues pruned to eliminate duplicates Z: 11 15.766 1.883 0.343 0.757 1.000 0.800 CB 1.568 11 residues pruned to eliminate duplicates Z: 11 9.434 1.925 0.404 0.564 0.700 0.600 N 1.481 11 residues pruned to eliminate duplicates Z: 15 15.704 1.894 0.329 0.679 1.000 0.714 CB 1.414 15 residues pruned to eliminate duplicates Z: 14 18.558 1.930 0.510 0.705 1.000 0.692 CB 1.466 16 residues pruned to eliminate duplicates Z: 12 18.713 1.921 0.401 0.853 1.000 0.545 CB 1.550 12 residues pruned to eliminate duplicates Z: 14 13.862 1.930 0.200 0.720 0.923 0.846 CB 1.474 14 residues pruned to eliminate duplicates Z: 15 14.630 1.886 0.306 0.685 0.929 0.714 N 1.442 15 residues pruned to eliminate duplicates Z: 16 14.263 1.831 0.307 0.688 0.933 0.800 N 1.387 16 residues pruned to eliminate duplicates Z: 14 18.159 1.938 0.351 0.748 1.000 0.846 CB 1.541 14 residues pruned to eliminate duplicates Z: 12 5.937 1.838 0.181 0.253 0.909 0.182 CB 1.204 12 residues pruned to eliminate duplicates Z: 10 4.530 1.553 0.430 0.485 0.667 0.444 N 1.035 10 residues pruned to eliminate duplicates Z: 16 6.629 1.934 0.252 0.241 0.733 0.133 N 1.301 16 residues pruned to eliminate duplicates Z: 13 7.549 1.881 0.168 0.372 0.833 0.333 CB 1.365 13 residues pruned to eliminate duplicates Z: 8 9.699 1.991 0.524 0.526 0.857 0.429 N 1.373 8 residues pruned to eliminate duplicates Z: 16 7.667 1.992 0.146 0.286 0.733 0.133 N 1.504 16 residues pruned to eliminate duplicates Z: 12 19.416 2.049 0.686 0.730 0.909 0.545 N 1.515 12 residues pruned to eliminate duplicates Z: 14 10.994 1.957 0.298 0.480 0.923 0.538 CB 1.327 12 residues pruned to eliminate duplicates Z: 15 20.780 1.938 0.765 0.799 0.929 0.571 N 1.346 15 residues pruned to eliminate duplicates Z: 15 9.306 1.965 0.029 0.514 0.929 0.429 CB 1.306 14 residues pruned to eliminate duplicates Z: 14 24.791 2.067 0.641 0.758 1.000 0.615 CB 1.612 20 residues pruned to eliminate duplicates Z: 13 28.161 1.944 0.890 0.873 1.000 0.750 CB 1.612 14 residues pruned to eliminate duplicates Z: 15 22.652 1.944 0.685 0.813 1.000 0.643 CB 1.408 15 residues pruned to eliminate duplicates Z: 10 17.134 2.095 0.514 0.738 1.000 0.667 CB 1.454 10 residues pruned to eliminate duplicates Z: 11 16.957 2.045 0.748 0.793 0.800 0.500 CB 1.451 11 residues pruned to eliminate duplicates Z: 19 21.284 2.157 0.394 0.673 0.889 0.667 CB 1.601 18 residues pruned to eliminate duplicates Z: 14 23.916 2.096 0.608 0.785 0.923 0.615 CB 1.658 14 residues pruned to eliminate duplicates Z: 14 23.495 2.101 0.533 0.820 0.923 0.846 CB 1.661 14 residues pruned to eliminate duplicates Z: 10 18.243 2.160 0.448 0.807 1.000 0.667 CB 1.487 10 residues pruned to eliminate duplicates Z: 20 11.849 1.991 0.412 0.389 0.737 0.421 CB 1.477 19 residues pruned to eliminate duplicates Z: 10 15.964 2.128 0.531 0.553 0.889 0.333 N 1.745 10 residues pruned to eliminate duplicates Z: 21 15.385 1.896 0.663 0.411 0.900 0.600 N 1.332 21 residues pruned to eliminate duplicates Z: 23 16.160 1.984 0.399 0.460 0.864 0.455 CB 1.497 24 residues pruned to eliminate duplicates Z: 10 15.717 2.072 0.370 0.744 0.889 0.556 N 1.670 10 residues pruned to eliminate duplicates Z: 13 11.869 2.039 0.479 0.463 0.750 0.333 N 1.574 13 residues pruned to eliminate duplicates Z: 14 16.053 2.043 0.644 0.503 0.923 0.538 CB 1.430 14 residues pruned to eliminate duplicates Z: 19 17.266 2.080 0.424 0.471 0.944 0.500 CB 1.497 19 residues pruned to eliminate duplicates Z: 18 13.609 1.986 0.369 0.446 0.882 0.471 CB 1.456 18 residues pruned to eliminate duplicates Z: 18 11.125 2.057 0.239 0.293 0.882 0.294 CB 1.514 18 residues pruned to eliminate duplicates Z: 19 8.400 1.948 0.262 0.272 0.722 0.222 N 1.445 19 residues pruned to eliminate duplicates Z: 18 16.607 1.994 0.471 0.486 0.882 0.588 N 1.579 18 residues pruned to eliminate duplicates Z: 23 18.416 2.039 0.555 0.447 0.864 0.364 N 1.513 30 residues pruned to eliminate duplicates Z: 8 10.399 1.971 0.678 0.509 0.714 0.286 CA 1.649 8 residues pruned to eliminate duplicates Z: 18 17.791 2.127 0.558 0.382 0.882 0.529 N 1.673 20 residues pruned to eliminate duplicates Z: 8 11.059 1.921 0.662 0.554 0.857 0.429 CB 1.449 8 residues pruned to eliminate duplicates Z: 7 8.238 1.913 0.196 0.614 0.833 0.500 CB 1.583 7 residues pruned to eliminate duplicates Z: 21 14.785 2.087 0.375 0.425 0.800 0.450 N 1.558 21 residues pruned to eliminate duplicates Z: 20 13.773 1.955 0.614 0.348 0.789 0.632 CB 1.496 20 residues pruned to eliminate duplicates Z: 13 5.628 1.820 0.228 0.357 0.750 0.417 N 1.130 22 residues pruned to eliminate duplicates Z: 9 7.875 1.787 0.410 0.734 0.875 0.500 CB 1.023 9 residues pruned to eliminate duplicates Z: 10 10.531 1.722 0.351 0.797 1.000 0.556 CB 1.164 9 residues pruned to eliminate duplicates Z: 12 8.954 1.730 0.328 0.640 0.909 0.364 CB 1.134 12 residues pruned to eliminate duplicates Z: 9 6.185 1.810 0.441 0.515 0.875 0.500 CB 0.944 9 residues pruned to eliminate duplicates Z: 11 6.126 1.684 0.627 0.443 0.800 0.000 CB 0.937 11 residues pruned to eliminate duplicates Z: 8 4.925 1.783 0.360 0.728 1.000 0.286 CB 0.625 8 residues pruned to eliminate duplicates Z: 7 4.568 1.863 0.331 0.712 0.667 0.333 CB 0.931 7 residues pruned to eliminate duplicates Z: 7 6.092 1.862 0.275 0.792 0.833 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 12 12.007 1.701 0.650 0.586 1.000 0.364 CB 1.187 12 residues pruned to eliminate duplicates Z: 9 11.307 1.870 0.608 0.682 0.875 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 9 14.157 1.890 0.576 0.594 1.000 0.375 CB 1.535 9 residues pruned to eliminate duplicates Z: 11 9.119 1.724 0.512 0.501 0.800 0.300 CB 1.382 11 residues pruned to eliminate duplicates Z: 9 17.372 1.950 0.779 0.723 1.000 0.250 CB 1.447 9 residues pruned to eliminate duplicates Z: 11 10.930 1.733 0.709 0.555 0.900 0.400 CB 1.229 11 residues pruned to eliminate duplicates Z: 9 15.532 1.923 0.857 0.665 0.875 0.625 CB 1.509 9 residues pruned to eliminate duplicates Z: 11 11.013 1.755 0.608 0.617 0.900 0.600 CB 1.228 11 residues pruned to eliminate duplicates Z: 10 15.375 1.767 0.799 0.739 1.000 0.889 CB 1.300 11 residues pruned to eliminate duplicates Z: 6 4.194 1.360 0.751 0.447 0.800 0.400 CB 1.039 Z: 13 18.143 1.730 0.626 0.797 1.000 0.667 CB 1.436 21 residues pruned to eliminate duplicates Z: 8 8.707 1.614 0.383 0.737 1.000 0.571 O 1.191 8 residues pruned to eliminate duplicates Z: 6 7.626 1.689 0.165 0.803 1.000 0.400 O 1.330 6 residues pruned to eliminate duplicates Z: 13 9.241 1.618 0.564 0.610 0.833 0.333 N 1.139 13 residues pruned to eliminate duplicates Z: 9 6.287 1.637 0.510 0.526 0.750 0.250 CB 1.169 9 residues pruned to eliminate duplicates Z: 13 13.715 1.734 0.607 0.668 0.917 0.417 CB 1.327 13 residues pruned to eliminate duplicates Z: 7 6.658 1.907 0.441 0.518 0.833 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 12 8.473 1.762 0.359 0.466 0.909 0.455 CB 1.215 12 residues pruned to eliminate duplicates Z: 12 7.262 1.675 0.525 0.489 0.818 0.364 CB 1.060 12 residues pruned to eliminate duplicates Z: 14 21.086 2.141 0.362 0.823 0.923 0.692 CB 1.641 14 residues pruned to eliminate duplicates Z: 12 15.010 1.772 0.707 0.621 0.909 0.636 CB 1.468 12 residues pruned to eliminate duplicates Z: 8 10.105 2.040 0.884 0.591 0.714 0.429 N 1.276 8 residues pruned to eliminate duplicates Z: 17 13.203 1.877 0.674 0.503 0.812 0.312 CB 1.289 17 residues pruned to eliminate duplicates Z: 19 22.450 2.091 0.592 0.668 0.889 0.500 CB 1.531 15 residues pruned to eliminate duplicates Z: 15 30.206 2.089 0.831 0.889 1.000 0.929 CB 1.519 19 residues pruned to eliminate duplicates Z: 15 23.026 2.082 0.556 0.879 1.000 0.857 CB 1.377 15 residues pruned to eliminate duplicates Z: 21 15.431 1.976 0.495 0.602 0.800 0.500 CB 1.325 21 residues pruned to eliminate duplicates Z: 21 21.294 2.043 0.517 0.700 0.900 0.600 CB 1.422 15 residues pruned to eliminate duplicates Z: 15 25.534 2.116 0.732 0.829 1.000 0.500 CB 1.401 15 residues pruned to eliminate duplicates Z: 20 24.237 2.082 0.640 0.682 0.895 0.579 CB 1.540 21 residues pruned to eliminate duplicates Z: 15 25.887 2.114 0.614 0.834 1.000 0.643 CB 1.520 15 residues pruned to eliminate duplicates Z: 15 25.406 2.090 0.721 0.784 1.000 0.429 CB 1.470 15 residues pruned to eliminate duplicates Z: 20 24.355 2.092 0.456 0.733 0.947 0.579 CB 1.571 20 residues pruned to eliminate duplicates Z: 20 20.744 2.053 0.606 0.693 0.842 0.632 CB 1.436 20 residues pruned to eliminate duplicates Z: 17 12.684 2.054 0.302 0.583 0.812 0.438 CB 1.348 17 residues pruned to eliminate duplicates Z: 6 3.230 1.929 -0.084 0.396 0.800 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 20 14.075 1.932 0.506 0.538 0.842 0.474 CB 1.269 20 residues pruned to eliminate duplicates Z: 9 2.570 1.643 0.433 0.450 0.500 0.250 N 0.812 9 residues pruned to eliminate duplicates Z: 8 4.889 1.572 0.687 0.442 0.714 0.571 N 1.036 Z: 13 6.180 1.631 0.459 0.641 0.750 0.583 CB 0.877 10 residues pruned to eliminate duplicates Z: 9 4.555 1.534 0.469 0.655 0.625 0.500 CB 0.991 9 residues pruned to eliminate duplicates Z: 19 8.992 1.793 0.248 0.654 0.833 0.500 CB 0.985 14 residues pruned to eliminate duplicates Z: 15 10.024 1.743 0.598 0.755 0.857 0.643 CB 0.894 21 residues pruned to eliminate duplicates Z: 11 9.483 1.801 0.507 0.627 0.800 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 24 8.929 1.778 0.214 0.571 0.783 0.478 CB 1.029 25 residues pruned to eliminate duplicates Z: 16 10.948 1.760 0.524 0.808 0.867 0.733 CB 0.930 16 residues pruned to eliminate duplicates Z: 18 9.015 1.866 0.298 0.630 0.824 0.529 CB 0.970 18 residues pruned to eliminate duplicates Z: 8 4.355 1.970 0.418 0.278 0.714 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 16 5.092 1.765 0.213 0.322 0.600 0.267 CB 1.245 16 residues pruned to eliminate duplicates Z: 12 6.110 1.830 0.446 0.551 0.636 0.364 N 1.041 Z: 6 2.863 1.826 0.159 0.163 0.800 0.200 CB 1.140 18 residues pruned to eliminate duplicates Z: 8 3.729 1.923 0.054 0.194 0.714 0.286 N 1.402 Z: 10 6.999 1.797 0.607 0.540 0.556 0.556 N 1.398 10 residues pruned to eliminate duplicates Z: 19 12.651 1.857 0.530 0.496 0.778 0.389 CB 1.354 15 residues pruned to eliminate duplicates Z: 14 14.754 1.853 0.642 0.722 0.769 0.615 CB 1.430 14 residues pruned to eliminate duplicates Z: 12 12.238 1.938 0.604 0.557 0.727 0.545 N 1.545 12 residues pruned to eliminate duplicates Z: 9 7.702 1.928 0.539 0.578 0.625 0.500 CB 1.363 9 residues pruned to eliminate duplicates Z: 15 9.664 1.852 0.418 0.470 0.786 0.643 CB 1.290 15 residues pruned to eliminate duplicates Z: 16 12.891 1.890 0.304 0.677 0.733 0.400 CB 1.564 16 residues pruned to eliminate duplicates Z: 15 9.247 1.786 0.388 0.555 0.714 0.429 N 1.323 15 residues pruned to eliminate duplicates Z: 16 13.507 1.872 0.557 0.643 0.733 0.533 CB 1.427 16 residues pruned to eliminate duplicates Z: 9 5.513 1.748 0.320 0.320 1.000 0.125 CB 1.030 9 residues pruned to eliminate duplicates Z: 13 14.080 1.948 0.618 0.601 0.833 0.417 N 1.406 13 residues pruned to eliminate duplicates Z: 14 17.211 1.944 0.601 0.727 0.846 0.385 CB 1.478 14 residues pruned to eliminate duplicates Z: 13 12.330 1.895 0.356 0.568 0.833 0.500 N 1.556 18 residues pruned to eliminate duplicates Z: 6 3.430 1.842 0.114 0.665 1.000 1.000 CB 0.642 Z: 6 3.286 1.177 0.524 0.439 1.000 0.800 N 0.872 6 residues pruned to eliminate duplicates Z: 6 10.349 1.740 0.778 0.812 1.000 0.400 CB 1.141 6 residues pruned to eliminate duplicates Z: 18 14.097 1.790 0.510 0.511 0.941 0.647 N 1.329 18 residues pruned to eliminate duplicates Z: 16 14.161 1.897 0.573 0.586 0.867 0.733 CB 1.302 16 residues pruned to eliminate duplicates Z: 13 12.853 1.925 0.513 0.587 0.833 0.750 CB 1.407 13 residues pruned to eliminate duplicates Z: 22 9.724 1.777 0.425 0.463 0.762 0.429 CB 1.143 22 residues pruned to eliminate duplicates Z: 16 16.136 1.934 0.547 0.581 0.933 0.733 CB 1.380 27 residues pruned to eliminate duplicates Z: 7 6.024 1.510 0.785 0.385 0.833 0.500 CB 1.237 7 residues pruned to eliminate duplicates Z: 19 12.517 1.780 0.590 0.528 0.833 0.611 CB 1.217 19 residues pruned to eliminate duplicates Z: 16 17.886 1.917 0.630 0.623 0.933 0.733 CB 1.410 16 residues pruned to eliminate duplicates 445 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 11 D: 7 E: 11 F: 7 G: 8 H: 6 I: 7 J: 6 K: 7 L: 6 M: 6 N: 9 O: 17 P: 8 Q: 6 R: 11 S: 8 T: 14 U: 15 V: 6 W: 9 X: 15 Y: 11 Z: 11 Z: 24 Z: 19 Z: 9 Z: 14 Z: 14 Z: 22 Z: 11 Z: 10 Z: 14 Z: 20 Z: 21 Z: 15 Z: 16 CC for partial structure against native data = 14.71 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.503, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.742 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 893 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.938 2.072 0.445 0.740 0.900 0.500 CB 1.508 B: 8 4.245 1.647 0.142 0.616 0.857 0.571 CB 0.892 C: 8 10.754 2.191 0.151 0.609 1.000 0.714 CB 1.453 D: 13 8.890 1.861 0.586 0.411 0.750 0.500 CB 1.272 E: 9 5.038 1.879 0.320 0.588 0.500 0.375 N 1.320 F: 8 11.030 2.022 0.245 0.784 1.000 0.714 CB 1.290 8 residues pruned to eliminate duplicates G: 14 17.551 2.067 0.680 0.807 0.846 0.615 CB 1.268 H: 10 4.963 1.947 0.085 0.362 0.889 0.667 CB 1.022 I: 8 9.030 1.954 0.216 0.707 1.000 0.571 CB 1.190 J: 10 8.951 2.067 0.293 0.816 1.000 0.778 CB 0.848 K: 10 23.453 2.065 0.641 0.860 1.000 0.778 CB 1.696 11 residues pruned to eliminate duplicates L: 14 20.127 1.973 0.712 0.807 0.923 0.692 CB 1.369 14 residues pruned to eliminate duplicates M: 9 7.748 1.830 0.482 0.345 0.875 0.375 CB 1.365 N: 6 6.011 2.246 0.545 0.846 1.000 1.000 CB 0.576 6 residues pruned to eliminate duplicates O: 7 4.841 1.659 0.233 0.546 0.667 0.667 CB 1.386 P: 6 12.274 2.041 0.386 0.794 1.000 0.800 O 1.499 9 residues pruned to eliminate duplicates Q: 10 11.026 2.001 0.492 0.556 0.889 0.667 CB 1.311 8 residues pruned to eliminate duplicates R: 6 2.170 1.596 0.000 0.351 0.600 0.400 O 1.191 S: 14 14.803 2.017 0.492 0.814 0.769 0.692 CB 1.351 14 residues pruned to eliminate duplicates T: 7 8.835 2.292 0.025 0.717 0.833 0.833 CB 1.515 7 residues pruned to eliminate duplicates U: 10 10.140 1.784 0.533 0.705 0.889 0.667 CB 1.154 V: 13 17.670 1.988 0.645 0.796 0.833 0.583 CB 1.445 13 residues pruned to eliminate duplicates W: 6 5.092 1.873 0.405 0.313 0.800 0.400 N 1.329 X: 10 3.879 1.710 0.009 0.552 0.667 0.444 O 1.068 Y: 6 2.823 1.352 0.935 0.556 0.800 0.600 O 0.571 Z: 7 7.092 1.787 0.365 0.562 0.833 0.833 C 1.342 Z: 6 2.899 1.580 0.860 0.354 0.600 0.400 CB 0.861 7 1.898 1.806 -0.121 0.516 0.833 0.500 CB 0.577 ? Z: 11 6.198 1.617 0.008 0.487 1.000 0.600 CB 1.218 Z: 7 4.166 1.721 0.296 0.244 0.833 0.333 CB 1.231 Z: 6 6.337 1.610 0.052 0.775 1.000 0.800 O 1.312 Z: 8 3.132 1.724 0.640 0.337 0.714 0.429 CB 0.700 Z: 14 11.817 1.604 0.710 0.775 0.769 0.538 N 1.218 Z: 11 10.693 1.770 0.467 0.647 0.800 0.600 O 1.420 9 residues pruned to eliminate duplicates Z: 7 5.271 1.736 -0.014 0.587 0.833 0.500 CB 1.388 Z: 8 5.555 1.996 0.046 0.684 0.857 0.571 CB 0.991 Z: 10 11.443 2.014 0.260 0.802 0.889 0.778 CB 1.299 9 residues pruned to eliminate duplicates Z: 9 12.587 2.207 0.143 0.838 0.875 0.750 CB 1.506 9 residues pruned to eliminate duplicates Z: 6 7.525 1.890 -0.046 0.787 1.000 0.800 O 1.450 6 residues pruned to eliminate duplicates Z: 6 7.030 1.869 0.708 0.606 0.800 0.400 CB 1.113 Z: 6 6.154 1.821 0.278 0.825 1.000 0.600 CB 0.893 Z: 8 2.278 1.354 0.354 0.233 0.714 0.571 N 0.897 Z: 6 3.273 1.801 0.213 0.439 0.600 0.400 CB 1.190 Z: 7 2.038 1.590 0.672 0.235 0.333 0.167 C 1.278 Z: 8 9.913 1.616 0.769 0.739 0.857 0.571 CB 1.234 Z: 9 9.636 1.922 0.340 0.670 0.875 0.625 CB 1.291 8 residues pruned to eliminate duplicates Z: 7 8.563 2.050 0.145 0.688 1.000 0.833 CB 1.253 Z: 12 6.869 1.644 0.364 0.598 0.909 0.636 CB 0.925 13 residues pruned to eliminate duplicates Z: 9 10.630 1.982 0.264 0.734 0.750 0.375 N 1.622 6 residues pruned to eliminate duplicates Z: 9 4.529 2.136 0.161 0.854 1.000 0.875 CB 0.477 9 residues pruned to eliminate duplicates Z: 6 9.035 2.013 0.046 0.809 1.000 1.000 CB 1.466 Z: 8 6.437 1.824 0.260 0.504 0.714 0.571 CB 1.476 Z: 6 5.412 1.688 0.617 0.421 0.800 0.800 CB 1.204 Z: 11 9.093 1.748 0.352 0.630 0.900 0.600 N 1.196 11 residues pruned to eliminate duplicates Z: 12 14.885 1.980 0.412 0.829 0.909 0.727 CB 1.328 14 residues pruned to eliminate duplicates Z: 6 6.074 1.822 0.445 0.411 0.800 0.400 CB 1.416 Z: 6 2.140 1.327 0.297 0.252 0.800 0.600 CB 0.924 Z: 21 14.655 1.919 0.341 0.537 0.850 0.400 N 1.446 16 residues pruned to eliminate duplicates Z: 13 5.117 1.621 0.667 0.345 0.583 0.333 CB 1.110 Z: 6 5.711 1.728 0.691 0.282 0.800 0.200 O 1.398 Z: 10 5.836 1.684 0.358 0.446 0.667 0.556 N 1.349 Z: 10 3.477 1.806 -0.039 0.388 0.667 0.333 CB 1.127 Z: 8 4.551 1.735 0.107 0.337 0.857 0.571 CB 1.249 7 residues pruned to eliminate duplicates Z: 10 9.853 1.965 0.481 0.844 0.889 0.778 CB 0.944 Z: 11 5.715 1.762 0.725 0.312 0.700 0.400 N 1.046 11 residues pruned to eliminate duplicates Z: 14 8.693 1.813 0.411 0.432 0.923 0.538 CB 1.096 13 residues pruned to eliminate duplicates 7 1.978 1.702 0.287 0.244 0.500 0.333 CB 0.991 ? Z: 8 6.222 1.696 -0.018 0.899 1.000 1.000 CB 1.009 Z: 8 7.102 1.971 0.067 0.812 0.857 0.714 CB 1.135 6 residues pruned to eliminate duplicates Z: 10 4.007 1.616 0.180 0.364 0.667 0.333 CB 1.217 Z: 7 5.856 1.680 0.589 0.464 0.833 0.500 CB 1.115 Z: 8 5.601 1.733 0.091 0.438 0.857 0.429 CB 1.392 8 residues pruned to eliminate duplicates Z: 6 2.558 1.532 0.435 0.275 0.600 0.200 CB 1.119 Z: 10 13.867 2.138 0.582 0.638 0.778 0.778 N 1.544 10 residues pruned to eliminate duplicates Z: 9 4.523 1.522 0.545 0.322 0.750 0.500 CB 1.103 Z: 6 7.183 2.189 0.085 0.439 1.000 0.600 CB 1.440 6 residues pruned to eliminate duplicates Z: 9 3.199 1.876 0.179 0.562 0.750 0.375 CB 0.642 9 residues pruned to eliminate duplicates Z: 11 7.147 1.869 0.209 0.571 0.800 0.500 CB 1.167 11 residues pruned to eliminate duplicates Z: 6 3.494 1.674 0.271 0.452 0.600 0.600 CB 1.286 Z: 6 5.521 1.497 0.402 0.705 0.800 0.800 O 1.221 Z: 11 10.864 1.840 0.457 0.761 1.000 0.700 CB 1.016 8 residues pruned to eliminate duplicates Z: 9 2.883 1.442 0.310 0.165 0.750 0.250 CB 1.082 Z: 6 2.754 1.601 0.183 0.288 0.800 0.400 CB 1.031 Z: 8 12.180 1.843 0.629 0.743 0.857 0.714 N 1.438 Z: 10 8.310 1.478 0.650 0.706 1.000 0.667 CB 0.942 6 residues pruned to eliminate duplicates Z: 7 9.845 1.847 0.909 0.709 0.833 0.333 N 1.132 Z: 10 15.612 1.841 0.593 0.856 0.889 0.778 N 1.472 Z: 10 4.590 1.780 0.165 0.450 0.667 0.222 N 1.165 Z: 9 5.660 1.687 0.240 0.569 0.875 0.500 N 1.023 Z: 10 11.616 2.068 0.077 0.757 1.000 0.556 CB 1.383 10 residues pruned to eliminate duplicates 6 1.299 1.725 0.306 0.117 0.400 0.000 CB 1.044 ? Z: 15 8.780 1.922 0.322 0.465 0.786 0.429 CB 1.219 10 residues pruned to eliminate duplicates Z: 8 9.986 1.909 0.327 0.673 0.857 0.714 CB 1.483 Z: 10 16.051 2.038 0.620 0.800 0.889 0.778 CB 1.402 10 residues pruned to eliminate duplicates Z: 10 10.702 1.809 0.488 0.706 0.889 0.444 CB 1.236 9 residues pruned to eliminate duplicates 6 1.854 1.532 0.037 0.293 0.600 0.600 CB 1.097 ? Z: 6 6.811 1.563 0.471 0.788 0.800 0.800 CB 1.286 6 residues pruned to eliminate duplicates Z: 6 9.761 1.964 0.550 0.673 0.800 0.800 O 1.528 8 residues pruned to eliminate duplicates 7 1.737 1.787 0.449 0.174 0.500 0.167 CB 0.813 ? Z: 7 2.205 1.570 0.037 0.247 0.833 0.667 N 0.889 8 residues pruned to eliminate duplicates Z: 12 8.278 1.883 0.414 0.741 0.727 0.545 CB 1.039 10 residues pruned to eliminate duplicates Z: 6 3.310 1.432 0.519 0.296 0.800 0.400 CB 1.070 Z: 11 5.117 1.776 0.178 0.517 0.800 0.700 CB 0.951 11 residues pruned to eliminate duplicates Z: 7 2.374 1.775 0.162 0.394 0.833 0.500 CB 0.631 7 residues pruned to eliminate duplicates Z: 7 5.961 1.881 0.193 0.502 0.833 0.667 CB 1.299 Z: 8 11.993 1.946 0.283 0.795 1.000 0.714 N 1.402 8 residues pruned to eliminate duplicates Z: 20 19.322 2.046 0.441 0.747 0.842 0.737 CB 1.432 20 residues pruned to eliminate duplicates Z: 8 6.894 1.935 0.182 0.606 0.857 0.571 CB 1.203 8 residues pruned to eliminate duplicates Z: 15 9.447 1.803 0.187 0.513 0.857 0.571 CB 1.358 10 residues pruned to eliminate duplicates Z: 11 13.707 1.970 0.867 0.761 0.900 0.800 CB 1.038 11 residues pruned to eliminate duplicates Z: 11 6.203 1.727 0.500 0.255 0.800 0.300 CB 1.254 Z: 6 4.915 1.658 0.136 0.770 1.000 0.600 CB 0.919 Z: 12 5.016 1.608 0.344 0.350 0.727 0.273 CB 1.132 6 residues pruned to eliminate duplicates Z: 9 3.911 1.695 0.325 0.416 0.625 0.375 CB 1.075 10 residues pruned to eliminate duplicates Z: 6 3.269 1.399 0.684 0.293 1.000 0.400 CB 0.782 Z: 14 6.596 1.657 0.466 0.325 0.846 0.615 CB 1.079 Z: 8 6.342 1.837 0.526 0.596 0.714 0.286 CB 1.093 Z: 8 6.278 1.501 0.359 0.801 0.857 0.571 N 1.043 Z: 6 3.742 1.410 -0.064 0.591 1.000 0.600 CB 1.162 Z: 6 6.707 1.778 0.165 0.708 1.000 0.800 O 1.199 Z: 9 4.903 1.220 0.482 0.711 0.750 0.750 CB 1.055 Z: 8 6.928 1.741 0.395 0.669 0.714 0.286 N 1.291 8 residues pruned to eliminate duplicates Z: 6 4.132 1.631 0.257 0.329 0.800 0.200 O 1.359 Z: 6 3.107 1.777 0.717 0.475 0.800 0.600 CB 0.584 Z: 7 14.318 2.037 0.716 0.752 0.833 0.500 CB 1.602 7 residues pruned to eliminate duplicates Z: 13 6.511 1.613 0.177 0.796 0.833 0.750 CB 0.916 Z: 12 5.865 1.693 0.304 0.466 0.727 0.455 CB 1.140 12 residues pruned to eliminate duplicates Z: 10 5.793 2.023 0.080 0.613 0.778 0.667 CB 1.020 10 residues pruned to eliminate duplicates Z: 6 2.082 1.344 -0.128 0.290 0.800 0.800 CB 1.256 4 residues pruned to eliminate duplicates Z: 6 2.925 1.382 0.316 0.843 1.000 1.000 CB 0.536 Z: 17 9.961 1.871 0.605 0.535 0.750 0.500 CB 1.068 10 residues pruned to eliminate duplicates Z: 8 4.167 1.550 0.188 0.428 0.857 0.429 CB 1.075 Z: 14 4.473 1.718 0.704 0.273 0.538 0.385 CB 1.017 Z: 7 2.240 1.298 1.199 0.119 0.667 0.500 CB 0.776 Z: 15 8.788 1.740 0.154 0.542 0.786 0.571 CB 1.429 13 residues pruned to eliminate duplicates Z: 8 7.516 1.998 0.175 0.427 0.857 0.571 CB 1.523 8 residues pruned to eliminate duplicates Z: 7 4.279 1.695 0.589 0.300 0.667 0.333 N 1.216 6 1.874 1.348 0.295 0.337 1.000 0.400 N 0.573 ? Z: 8 6.558 1.518 1.162 0.607 0.714 0.714 CB 0.956 8 residues pruned to eliminate duplicates Z: 10 8.806 1.644 0.350 0.598 1.000 0.889 N 1.205 9 residues pruned to eliminate duplicates Z: 7 10.122 2.096 0.362 0.558 1.000 0.333 N 1.368 7 residues pruned to eliminate duplicates Z: 7 4.830 1.643 0.179 0.743 0.833 0.667 CB 0.983 Z: 9 4.562 1.795 0.204 0.533 0.625 0.375 CB 1.156 Z: 7 4.458 1.642 0.473 0.451 0.667 0.667 CB 1.187 Z: 6 2.089 1.569 -0.035 0.336 0.600 0.600 N 1.230 Z: 8 4.555 1.792 0.392 0.317 0.571 0.571 N 1.478 Z: 6 6.997 1.544 0.444 0.639 1.000 0.600 CB 1.232 Z: 6 2.459 1.408 0.920 0.100 0.800 0.400 N 0.847 Z: 7 2.133 1.274 0.095 0.472 0.833 0.500 CB 0.771 Z: 6 4.867 1.853 0.426 0.302 0.800 0.600 CB 1.284 Z: 9 3.712 1.481 0.637 0.294 0.750 0.500 N 0.909 Z: 7 9.403 1.961 0.566 0.600 0.833 0.500 CB 1.364 7 residues pruned to eliminate duplicates Z: 6 4.409 1.468 0.314 0.436 1.000 0.400 O 1.092 Z: 8 4.912 1.605 0.135 0.560 0.714 0.571 C 1.345 Z: 7 4.167 1.253 0.445 0.862 0.833 0.833 N 0.827 6 residues pruned to eliminate duplicates Z: 7 5.786 1.918 0.672 0.519 0.833 0.667 CB 0.868 Z: 7 9.833 1.960 1.293 0.785 0.833 0.333 CB 0.834 Z: 14 4.614 1.508 0.560 0.272 0.692 0.462 CB 1.018 Z: 7 3.136 1.604 0.222 0.372 0.667 0.333 CB 1.123 Z: 7 3.239 1.369 0.258 0.355 0.833 0.500 O 1.078 Z: 6 2.424 1.685 -0.339 0.715 0.600 0.400 CB 1.334 5 residues pruned to eliminate duplicates 6 0.570 1.233 0.664 0.821 1.000 0.800 CB 0.094 ? Z: 8 2.576 1.273 0.678 0.416 0.857 0.429 CB 0.580 Z: 9 5.322 1.521 0.754 0.893 1.000 0.500 CB 0.506 Z: 7 3.893 1.501 0.667 0.364 0.667 0.667 CB 1.102 Z: 6 5.658 1.681 0.329 0.612 0.800 0.800 N 1.273 Z: 6 4.726 1.529 0.273 0.308 1.000 0.600 N 1.344 Z: 7 5.017 1.789 0.432 0.769 0.833 0.833 CB 0.756 Z: 17 6.372 1.660 0.412 0.219 0.750 0.438 CB 1.261 Z: 8 5.014 1.622 0.241 0.447 0.857 0.429 N 1.161 Z: 11 6.632 1.975 0.529 0.524 0.900 0.600 CB 0.754 13 residues pruned to eliminate duplicates Z: 8 7.423 1.785 0.210 0.549 1.000 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 6 3.093 1.525 0.302 0.325 0.800 0.600 CB 1.056 Z: 10 2.721 1.607 0.483 0.350 0.556 0.333 CB 0.806 10 residues pruned to eliminate duplicates Z: 6 5.447 2.147 -0.034 0.344 1.000 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 6 2.042 1.508 0.426 0.162 0.800 0.400 CB 0.802 Z: 6 2.581 1.405 0.428 0.298 0.600 0.600 CB 1.202 Z: 7 5.689 1.592 0.086 0.692 1.000 0.667 N 1.127 7 residues pruned to eliminate duplicates Z: 7 7.830 1.900 0.156 0.760 1.000 0.833 CB 1.155 Z: 7 3.436 1.374 0.623 0.350 0.667 0.333 CB 1.110 Z: 6 5.296 1.788 0.763 0.537 0.800 0.600 CB 0.906 5 residues pruned to eliminate duplicates Z: 10 7.275 1.854 0.217 0.607 0.778 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 7 9.573 1.770 0.741 0.846 1.000 0.833 CB 0.942 7 residues pruned to eliminate duplicates Z: 6 4.667 1.686 0.249 0.463 0.800 0.600 N 1.287 Z: 6 6.305 1.615 0.713 0.640 0.800 0.800 CB 1.117 6 residues pruned to eliminate duplicates Z: 7 4.946 1.641 0.956 0.358 0.667 0.500 O 1.099 Z: 7 7.335 1.700 0.940 0.671 0.833 0.500 CB 0.930 Z: 11 15.158 1.840 0.219 0.913 1.000 0.900 CB 1.512 11 residues pruned to eliminate duplicates Z: 8 4.858 1.489 0.447 0.547 0.714 0.571 O 1.139 8 residues pruned to eliminate duplicates Z: 6 2.291 1.463 0.964 0.299 0.600 0.400 CB 0.744 5 residues pruned to eliminate duplicates Z: 7 4.857 1.781 0.085 0.611 1.000 0.833 CB 0.924 Z: 13 8.704 1.508 0.232 0.726 1.000 0.667 CB 1.104 8 residues pruned to eliminate duplicates Z: 7 2.286 1.091 0.857 0.375 1.000 0.667 N 0.526 Z: 6 2.506 1.203 0.262 0.500 0.800 0.200 N 0.923 Z: 10 6.025 1.539 0.232 0.498 0.889 0.444 CB 1.193 6 residues pruned to eliminate duplicates Z: 6 2.518 1.419 0.145 0.374 1.000 0.600 N 0.793 Z: 8 3.298 1.624 0.501 0.238 0.714 0.286 CB 0.969 Z: 12 2.758 1.504 0.102 0.468 0.636 0.364 N 0.815 12 residues pruned to eliminate duplicates Z: 14 9.673 1.775 0.604 0.520 0.769 0.462 N 1.200 14 residues pruned to eliminate duplicates Z: 6 4.610 1.546 0.347 0.723 1.000 0.800 CB 0.809 Z: 12 3.359 1.505 0.645 0.288 0.545 0.545 CB 0.953 12 residues pruned to eliminate duplicates Z: 13 6.283 1.766 0.530 0.309 0.750 0.417 CB 1.106 Z: 7 4.609 1.408 0.606 0.499 0.833 0.333 CA 1.000 Z: 6 5.561 1.976 -0.067 0.701 1.000 0.400 CB 1.123 Z: 6 3.172 1.692 0.443 0.291 0.600 0.400 CB 1.225 Z: 7 4.484 1.735 0.575 0.558 0.667 0.333 N 0.949 Z: 17 5.366 1.615 0.192 0.322 0.750 0.312 CB 1.130 Z: 13 6.270 1.815 0.421 0.143 0.833 0.333 CB 1.309 Z: 8 2.215 1.334 0.285 0.426 0.714 0.714 N 0.739 Z: 8 3.762 1.661 0.366 0.392 0.857 0.286 CB 0.820 8 residues pruned to eliminate duplicates Z: 8 3.690 1.701 0.330 0.303 0.571 0.571 O 1.343 Z: 6 9.798 2.133 0.512 0.828 0.800 0.600 CB 1.279 7 residues pruned to eliminate duplicates Z: 10 2.982 1.742 0.039 0.263 0.778 0.222 CB 0.925 Z: 6 3.520 1.716 -0.024 0.462 1.000 0.200 CB 0.977 Z: 7 2.498 1.419 0.533 0.585 0.667 0.500 CB 0.648 Z: 6 2.143 1.630 0.333 0.100 0.600 0.600 O 1.225 Z: 8 8.854 1.803 0.180 0.805 1.000 0.429 O 1.206 8 residues pruned to eliminate duplicates 6 1.815 1.351 0.300 0.244 0.800 0.200 CB 0.777 ? Z: 6 2.645 1.451 0.507 0.265 0.600 0.400 N 1.179 Z: 6 4.667 1.700 0.407 0.544 0.800 0.600 N 1.044 Z: 8 5.368 1.315 0.368 0.675 0.857 0.857 CA 1.120 Z: 10 6.669 1.772 0.565 0.463 0.667 0.556 CB 1.249 Z: 11 2.786 1.473 0.248 0.255 0.700 0.400 CB 0.907 Z: 7 3.442 1.660 0.409 0.381 0.833 0.500 CB 0.818 Z: 24 12.541 1.696 0.564 0.374 0.826 0.435 CB 1.366 27 residues pruned to eliminate duplicates Z: 12 7.836 1.684 0.260 0.704 0.818 0.545 CB 1.130 Z: 7 6.164 1.708 0.329 0.452 0.833 0.333 CB 1.398 7 residues pruned to eliminate duplicates Z: 9 4.688 1.706 0.456 0.614 0.875 0.500 CB 0.685 Z: 10 3.892 1.402 0.463 0.247 0.778 0.556 CB 1.088 Z: 6 2.779 1.782 0.524 0.154 0.600 0.200 CB 1.167 6 residues pruned to eliminate duplicates Z: 7 3.544 1.372 0.306 0.374 0.833 0.500 N 1.108 Z: 6 2.778 1.384 0.387 0.339 0.800 0.600 N 0.964 Z: 6 4.422 1.392 0.283 0.578 1.000 0.800 N 1.027 Z: 7 4.920 1.688 0.741 0.819 0.833 0.667 CB 0.622 6 1.442 1.601 -0.086 0.487 0.800 0.400 CB 0.558 ? Z: 8 4.759 1.759 0.255 0.303 0.714 0.286 CB 1.421 8 residues pruned to eliminate duplicates 6 1.830 1.267 0.154 0.328 1.000 0.400 O 0.676 ? Z: 8 10.272 1.700 0.555 0.647 1.000 0.714 CB 1.280 7 residues pruned to eliminate duplicates Z: 6 2.896 1.380 0.595 0.443 1.000 0.600 N 0.624 Z: 8 7.307 1.688 0.568 0.543 0.714 0.143 O 1.401 6 residues pruned to eliminate duplicates Z: 6 2.841 1.503 0.878 0.290 0.600 0.400 CB 0.950 Z: 7 4.690 1.592 0.173 0.761 1.000 1.000 CB 0.813 6 residues pruned to eliminate duplicates Z: 8 11.213 2.051 0.417 0.517 0.857 0.571 N 1.674 8 residues pruned to eliminate duplicates Z: 6 3.461 1.313 0.590 0.494 0.800 0.400 O 0.932 Z: 6 2.339 1.499 0.610 0.335 0.600 0.200 N 0.866 Z: 7 4.596 1.364 0.786 0.356 0.833 0.500 C 1.080 6 1.741 1.287 0.821 0.173 0.800 0.400 N 0.617 ? Using tripeptides from previous cycle as seeds Z: 7 8.269 1.839 0.352 0.564 1.000 0.333 O 1.276 Z: 7 3.127 1.271 0.014 0.480 1.000 0.500 O 1.011 3 residues pruned to eliminate duplicates Z: 6 4.551 1.981 0.194 0.131 0.800 0.200 CB 1.704 Z: 7 6.954 2.020 0.432 0.237 0.833 0.167 CB 1.598 19 residues pruned to eliminate duplicates Z: 6 3.306 1.557 0.285 0.609 1.000 1.000 CB 0.666 Z: 8 7.368 1.907 0.448 0.440 0.857 0.571 CB 1.251 10 residues pruned to eliminate duplicates Z: 6 7.420 1.776 0.716 0.375 1.000 0.600 CB 1.244 Z: 9 7.142 1.739 0.510 0.508 0.875 0.750 N 1.090 15 residues pruned to eliminate duplicates Z: 7 10.831 2.048 0.480 0.563 1.000 0.667 CB 1.372 7 residues pruned to eliminate duplicates Z: 8 7.136 1.886 0.547 0.449 0.857 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 8 10.991 1.875 0.543 0.540 1.000 0.429 CB 1.381 8 residues pruned to eliminate duplicates Z: 6 4.700 1.648 0.959 0.367 0.600 0.200 CB 1.252 Z: 7 3.880 1.680 0.694 0.247 0.667 0.333 N 1.117 5 residues pruned to eliminate duplicates Z: 9 8.874 1.580 0.774 0.650 0.750 0.500 O 1.298 6 residues pruned to eliminate duplicates Z: 7 3.742 1.296 0.755 0.372 0.833 0.000 CB 0.924 Z: 7 4.932 1.626 0.977 0.589 0.833 0.167 CB 0.690 7 residues pruned to eliminate duplicates Z: 6 3.022 1.292 0.055 0.478 1.000 1.000 N 1.013 6 residues pruned to eliminate duplicates Z: 6 4.103 1.562 0.326 0.355 1.000 0.400 CB 1.036 Z: 6 3.953 1.802 0.541 0.282 0.800 0.400 CB 1.017 Z: 7 5.365 1.905 0.003 0.502 1.000 0.500 CB 1.145 6 residues pruned to eliminate duplicates Z: 8 9.422 2.129 0.311 0.588 1.000 0.714 CB 1.172 26 residues pruned to eliminate duplicates Z: 6 3.834 1.372 0.385 0.370 1.000 0.200 CB 1.036 Z: 9 4.584 1.627 0.508 0.330 0.625 0.250 CB 1.274 4 residues pruned to eliminate duplicates Z: 6 2.639 1.595 0.478 0.343 0.600 0.000 CB 0.990 6 residues pruned to eliminate duplicates Z: 9 3.104 1.671 0.295 0.343 0.500 0.000 N 1.203 9 residues pruned to eliminate duplicates Z: 6 3.652 1.674 0.107 0.392 0.800 0.200 N 1.235 6 residues pruned to eliminate duplicates Z: 10 2.550 1.616 0.292 0.255 0.778 0.333 CB 0.694 6 residues pruned to eliminate duplicates Z: 7 3.430 1.633 0.144 0.398 1.000 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 7 7.641 1.980 0.210 0.478 0.833 0.500 CB 1.598 7 residues pruned to eliminate duplicates Z: 9 7.802 1.699 0.696 0.423 0.875 0.375 CB 1.185 7 residues pruned to eliminate duplicates Z: 6 4.682 1.685 0.059 0.406 1.000 0.600 CB 1.296 Z: 7 3.375 1.380 0.426 0.515 0.833 0.833 CB 0.827 6 residues pruned to eliminate duplicates Z: 7 8.645 1.636 0.208 0.832 1.000 0.500 N 1.341 5 residues pruned to eliminate duplicates Z: 6 6.278 1.745 0.231 0.776 1.000 0.800 CB 1.024 6 residues pruned to eliminate duplicates Z: 9 6.753 1.758 0.230 0.512 0.875 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 7.213 1.779 0.301 0.412 0.889 0.556 CB 1.280 10 residues pruned to eliminate duplicates Z: 11 5.718 1.630 0.086 0.490 0.900 0.600 CB 1.146 11 residues pruned to eliminate duplicates Z: 8 5.722 1.860 0.002 0.481 1.000 0.429 CB 1.183 8 residues pruned to eliminate duplicates Z: 8 4.493 1.802 0.035 0.419 0.714 0.429 N 1.387 8 residues pruned to eliminate duplicates Z: 10 8.067 1.729 0.127 0.687 1.000 0.778 CB 1.163 10 residues pruned to eliminate duplicates Z: 10 6.193 1.760 -0.073 0.595 0.889 0.667 N 1.299 10 residues pruned to eliminate duplicates Z: 7 5.280 1.721 0.062 0.407 1.000 0.500 CB 1.300 6 residues pruned to eliminate duplicates Z: 7 6.138 1.866 0.220 0.503 0.833 0.667 CB 1.317 6 residues pruned to eliminate duplicates Z: 6 8.190 1.847 0.692 0.750 0.800 0.000 CB 1.172 Z: 6 8.150 1.935 0.195 0.566 1.000 0.400 CB 1.479 5 residues pruned to eliminate duplicates Z: 8 9.817 1.889 0.361 0.560 1.000 0.286 N 1.362 4 residues pruned to eliminate duplicates Z: 9 6.837 1.772 0.644 0.433 0.750 0.375 CB 1.186 Z: 9 6.502 1.585 0.743 0.609 0.625 0.375 N 1.200 12 residues pruned to eliminate duplicates Z: 9 7.667 1.653 0.549 0.679 0.750 0.250 CB 1.198 10 residues pruned to eliminate duplicates Z: 7 4.815 1.657 0.687 0.577 0.667 0.167 CB 0.980 7 residues pruned to eliminate duplicates Z: 7 9.617 1.849 0.812 0.663 0.833 0.333 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 4.335 1.616 0.670 0.585 0.600 0.600 CB 1.104 6 residues pruned to eliminate duplicates Z: 6 2.832 1.580 0.303 0.292 0.800 0.200 CB 0.970 Z: 7 4.469 1.512 0.313 0.486 0.833 0.167 CB 1.118 12 residues pruned to eliminate duplicates Z: 6 2.500 1.707 0.441 0.157 0.600 0.400 O 1.153 6 residues pruned to eliminate duplicates Z: 15 13.829 1.794 0.543 0.587 0.929 0.643 CB 1.323 16 residues pruned to eliminate duplicates Z: 6 5.197 1.595 0.688 0.317 0.800 0.600 N 1.322 6 residues pruned to eliminate duplicates Z: 14 9.175 1.859 0.331 0.413 0.769 0.462 N 1.464 14 residues pruned to eliminate duplicates Z: 6 5.779 2.046 -0.004 0.428 1.000 0.800 CB 1.368 Z: 14 4.469 1.762 0.116 0.251 0.769 0.538 CB 1.092 15 residues pruned to eliminate duplicates Z: 6 6.474 1.675 0.797 0.786 1.000 0.400 CB 0.748 Z: 6 11.234 2.008 0.460 0.689 0.800 0.600 O 1.802 7 residues pruned to eliminate duplicates Z: 8 8.323 1.812 0.231 0.636 0.857 0.429 O 1.447 8 residues pruned to eliminate duplicates Z: 8 6.003 1.925 0.533 0.334 0.571 0.286 N 1.614 7 residues pruned to eliminate duplicates Z: 7 8.105 1.865 0.416 0.502 0.833 0.500 O 1.500 6 1.931 1.326 0.582 0.270 0.800 0.200 N 0.668 ? Z: 8 5.397 1.828 0.283 0.518 0.714 0.286 O 1.196 10 residues pruned to eliminate duplicates Z: 7 6.269 1.792 0.171 0.538 1.000 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 14 7.258 1.555 0.263 0.398 0.923 0.385 CB 1.236 14 residues pruned to eliminate duplicates Z: 9 5.083 1.485 0.231 0.555 0.875 0.500 O 1.065 9 residues pruned to eliminate duplicates Z: 8 6.963 1.866 -0.079 0.661 1.000 1.000 CB 1.319 8 residues pruned to eliminate duplicates Z: 8 6.837 1.703 -0.034 0.704 1.000 0.857 CB 1.305 9 residues pruned to eliminate duplicates Z: 7 5.512 1.793 -0.055 0.722 1.000 0.667 O 1.087 7 residues pruned to eliminate duplicates Z: 6 5.889 1.559 0.605 0.628 0.800 0.200 CB 1.167 Z: 6 2.633 1.306 0.585 0.478 0.600 0.200 N 0.969 5 residues pruned to eliminate duplicates Z: 6 5.509 1.503 0.685 0.607 1.000 0.400 CB 0.878 7 residues pruned to eliminate duplicates Z: 6 2.706 1.357 0.803 0.296 0.800 0.400 CB 0.777 4 residues pruned to eliminate duplicates Z: 9 8.322 1.840 0.374 0.630 0.750 0.500 O 1.373 7 residues pruned to eliminate duplicates Z: 10 13.937 1.940 0.442 0.742 0.889 0.444 CB 1.504 10 residues pruned to eliminate duplicates Z: 9 8.697 2.076 0.519 0.520 0.625 0.375 CB 1.530 9 residues pruned to eliminate duplicates Z: 12 9.653 1.910 0.448 0.458 0.727 0.364 N 1.511 12 residues pruned to eliminate duplicates Z: 18 15.579 1.938 0.453 0.525 0.941 0.529 CB 1.390 15 residues pruned to eliminate duplicates Z: 12 17.573 1.966 0.547 0.823 0.909 0.636 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 17.301 2.081 0.530 0.662 0.833 0.750 CB 1.620 12 residues pruned to eliminate duplicates Z: 12 23.725 2.000 0.731 0.839 1.000 0.727 CB 1.543 17 residues pruned to eliminate duplicates Z: 12 19.065 1.950 0.534 0.801 1.000 0.818 CB 1.478 12 residues pruned to eliminate duplicates Z: 8 7.631 2.006 0.802 0.340 0.857 0.143 N 1.108 8 residues pruned to eliminate duplicates Z: 13 12.433 2.025 0.624 0.569 0.750 0.417 N 1.361 12 residues pruned to eliminate duplicates Z: 7 5.674 1.485 0.581 0.522 0.833 0.500 O 1.158 7 residues pruned to eliminate duplicates Z: 6 5.159 1.867 0.409 0.250 0.800 0.200 N 1.462 6 residues pruned to eliminate duplicates Z: 6 4.149 2.123 0.060 0.216 0.800 0.400 CB 1.440 6 residues pruned to eliminate duplicates Z: 19 11.278 2.022 0.249 0.358 0.833 0.333 N 1.472 30 residues pruned to eliminate duplicates Z: 15 23.063 1.896 0.658 0.732 1.000 0.643 CB 1.592 12 residues pruned to eliminate duplicates Z: 13 19.489 1.962 0.484 0.819 1.000 0.750 CB 1.464 13 residues pruned to eliminate duplicates Z: 18 24.253 2.225 0.511 0.501 1.000 0.412 CB 1.747 19 residues pruned to eliminate duplicates Z: 9 13.738 2.118 0.195 0.751 0.875 0.500 O 1.754 9 residues pruned to eliminate duplicates Z: 9 7.740 2.241 0.372 0.502 0.750 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 11 14.576 2.247 0.447 0.662 0.900 0.500 CB 1.356 11 residues pruned to eliminate duplicates Z: 12 15.011 2.184 0.487 0.666 0.818 0.636 CB 1.461 12 residues pruned to eliminate duplicates Z: 12 13.115 2.066 0.571 0.604 0.818 0.636 N 1.348 12 residues pruned to eliminate duplicates Z: 11 15.223 2.152 0.823 0.674 0.700 0.400 N 1.494 11 residues pruned to eliminate duplicates Z: 18 15.062 2.166 0.528 0.426 0.824 0.412 CB 1.448 18 residues pruned to eliminate duplicates Z: 20 9.824 1.776 0.717 0.429 0.632 0.316 CB 1.259 20 residues pruned to eliminate duplicates Z: 18 9.069 1.805 0.341 0.390 0.824 0.412 CB 1.240 17 residues pruned to eliminate duplicates Z: 9 12.569 1.811 0.355 0.776 1.000 0.625 CB 1.420 8 residues pruned to eliminate duplicates Z: 6 5.920 1.832 0.201 0.730 1.000 0.200 CB 0.978 6 residues pruned to eliminate duplicates Z: 10 5.255 1.813 0.372 0.465 0.778 0.444 CB 0.939 10 residues pruned to eliminate duplicates Z: 8 4.124 1.809 0.219 0.371 0.857 0.429 CB 0.946 8 residues pruned to eliminate duplicates Z: 10 4.813 1.695 0.460 0.362 0.667 0.333 N 1.128 10 residues pruned to eliminate duplicates Z: 9 5.505 1.696 0.629 0.411 0.625 0.375 N 1.237 Z: 10 14.244 1.849 0.359 0.794 1.000 0.889 O 1.462 10 residues pruned to eliminate duplicates Z: 9 8.258 1.724 0.247 0.646 0.875 0.625 CB 1.355 8 residues pruned to eliminate duplicates Z: 11 11.930 1.676 0.560 0.792 1.000 0.600 CB 1.117 21 residues pruned to eliminate duplicates Z: 11 8.151 1.826 0.280 0.557 0.900 0.500 CB 1.159 11 residues pruned to eliminate duplicates Z: 6 6.079 2.038 0.804 0.514 0.600 0.400 CB 1.215 6 residues pruned to eliminate duplicates Z: 12 8.759 1.807 0.333 0.610 0.636 0.545 CB 1.553 10 residues pruned to eliminate duplicates Z: 13 12.756 1.633 0.413 0.853 0.917 0.833 N 1.287 12 residues pruned to eliminate duplicates Z: 11 12.996 1.795 0.169 0.865 1.000 1.000 N 1.435 11 residues pruned to eliminate duplicates Z: 14 11.939 1.724 0.279 0.713 1.000 1.000 CB 1.237 23 residues pruned to eliminate duplicates Z: 12 15.256 1.844 0.367 0.831 1.000 0.818 CB 1.371 12 residues pruned to eliminate duplicates Z: 13 19.381 1.905 0.767 0.772 0.833 0.500 CB 1.567 14 residues pruned to eliminate duplicates Z: 13 23.629 1.874 0.749 0.831 1.000 0.583 N 1.564 18 residues pruned to eliminate duplicates Z: 14 13.539 1.827 0.383 0.753 1.000 0.462 CB 1.186 14 residues pruned to eliminate duplicates Z: 19 16.528 1.967 0.491 0.530 0.944 0.444 CB 1.366 14 residues pruned to eliminate duplicates Z: 14 21.500 1.832 0.735 0.891 1.000 0.846 N 1.349 14 residues pruned to eliminate duplicates Z: 14 13.976 1.842 0.927 0.551 0.846 0.538 N 1.229 14 residues pruned to eliminate duplicates Z: 14 11.545 1.803 0.579 0.633 0.846 0.538 N 1.174 14 residues pruned to eliminate duplicates Z: 12 17.062 1.957 0.630 0.769 0.909 0.636 CB 1.398 12 residues pruned to eliminate duplicates Z: 15 9.550 1.762 0.843 0.481 0.786 0.500 N 1.020 15 residues pruned to eliminate duplicates Z: 12 9.076 2.014 0.229 0.642 0.818 0.455 N 1.183 12 residues pruned to eliminate duplicates Z: 8 8.470 2.114 0.526 0.785 0.714 0.429 N 1.082 8 residues pruned to eliminate duplicates Z: 11 7.091 1.865 0.333 0.631 0.700 0.500 N 1.139 11 residues pruned to eliminate duplicates Z: 16 8.090 1.844 0.369 0.426 0.733 0.400 CB 1.219 16 residues pruned to eliminate duplicates Z: 12 12.543 1.898 0.444 0.566 0.818 0.364 N 1.582 11 residues pruned to eliminate duplicates Z: 10 13.498 1.996 0.529 0.576 0.889 0.556 N 1.541 10 residues pruned to eliminate duplicates Z: 10 13.735 2.094 0.523 0.502 0.889 0.556 N 1.611 10 residues pruned to eliminate duplicates Z: 10 12.111 2.059 0.412 0.470 0.889 0.444 CB 1.610 10 residues pruned to eliminate duplicates Z: 12 12.078 1.937 0.460 0.514 0.909 0.636 N 1.397 12 residues pruned to eliminate duplicates Z: 9 8.282 2.168 0.309 0.372 0.750 0.375 CB 1.578 9 residues pruned to eliminate duplicates Z: 7 11.975 2.103 0.546 0.511 1.000 0.500 N 1.488 7 residues pruned to eliminate duplicates Z: 11 14.196 2.033 0.486 0.512 0.900 0.200 N 1.632 11 residues pruned to eliminate duplicates Z: 20 16.367 1.949 0.363 0.488 0.947 0.579 N 1.510 20 residues pruned to eliminate duplicates Z: 10 3.987 1.454 0.242 0.304 0.778 0.444 CA 1.177 10 residues pruned to eliminate duplicates Z: 14 8.602 1.751 0.232 0.370 0.923 0.231 CB 1.377 13 residues pruned to eliminate duplicates Z: 6 11.375 2.204 0.477 0.565 0.800 0.600 N 1.834 6 residues pruned to eliminate duplicates Z: 11 7.117 1.719 0.469 0.364 0.800 0.400 N 1.289 11 residues pruned to eliminate duplicates Z: 13 8.794 1.733 0.489 0.375 0.833 0.333 N 1.350 14 residues pruned to eliminate duplicates Z: 7 9.206 2.019 0.137 0.727 0.833 0.833 CB 1.602 7 residues pruned to eliminate duplicates Z: 12 8.473 1.719 0.237 0.606 0.818 0.455 N 1.327 12 residues pruned to eliminate duplicates Z: 10 9.448 1.815 0.402 0.563 0.889 0.556 CB 1.310 10 residues pruned to eliminate duplicates Z: 11 7.998 1.711 0.090 0.730 1.000 0.700 CB 1.102 9 residues pruned to eliminate duplicates Z: 10 9.469 1.632 0.385 0.768 1.000 0.444 CB 1.101 Z: 9 6.886 1.745 0.274 0.552 0.875 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 12 6.087 1.547 0.368 0.420 0.909 0.273 CB 1.037 19 residues pruned to eliminate duplicates Z: 9 5.557 1.643 0.202 0.594 0.875 0.250 CB 1.040 9 residues pruned to eliminate duplicates Z: 7 3.126 1.737 0.083 0.444 0.667 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 11 5.781 1.657 0.096 0.558 0.900 0.300 CB 1.058 11 residues pruned to eliminate duplicates Z: 6 9.380 1.909 0.538 0.743 0.800 0.400 CB 1.437 6 residues pruned to eliminate duplicates Z: 13 6.404 1.567 0.675 0.455 0.833 0.417 CB 0.885 12 residues pruned to eliminate duplicates Z: 6 2.560 1.631 0.458 0.456 0.800 0.200 CB 0.629 6 residues pruned to eliminate duplicates Z: 9 6.170 1.605 0.600 0.342 1.000 0.125 CB 1.009 9 residues pruned to eliminate duplicates Z: 11 5.305 1.569 0.437 0.373 0.900 0.400 CB 0.947 11 residues pruned to eliminate duplicates Z: 6 10.797 1.790 0.639 0.715 1.000 0.600 O 1.355 6 residues pruned to eliminate duplicates Z: 9 6.480 1.573 0.548 0.565 1.000 0.625 CB 0.884 9 residues pruned to eliminate duplicates Z: 8 7.795 1.579 0.574 0.668 1.000 0.571 CB 1.016 8 residues pruned to eliminate duplicates Z: 8 3.388 1.408 0.167 0.615 0.857 0.429 N 0.816 Z: 11 7.928 1.524 0.359 0.723 0.800 0.700 CB 1.238 19 residues pruned to eliminate duplicates Z: 6 2.626 1.243 0.511 0.567 0.800 0.600 O 0.733 Z: 10 10.941 1.797 0.410 0.744 0.889 0.222 O 1.301 28 residues pruned to eliminate duplicates Z: 12 7.565 1.774 0.404 0.602 0.727 0.364 O 1.142 12 residues pruned to eliminate duplicates Z: 10 9.518 1.831 0.426 0.542 0.778 0.333 O 1.499 10 residues pruned to eliminate duplicates Z: 11 10.081 1.802 0.364 0.519 0.900 0.400 O 1.414 11 residues pruned to eliminate duplicates Z: 12 12.003 1.736 0.312 0.773 1.000 0.273 CB 1.249 13 residues pruned to eliminate duplicates Z: 7 10.180 1.998 0.337 0.730 0.833 0.667 CB 1.517 7 residues pruned to eliminate duplicates Z: 7 8.300 1.927 0.120 0.723 0.833 0.667 CB 1.540 7 residues pruned to eliminate duplicates Z: 6 5.030 1.769 0.426 0.644 0.600 0.400 CB 1.299 6 residues pruned to eliminate duplicates Z: 9 4.735 1.715 0.371 0.407 0.750 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 16 9.483 1.593 0.519 0.446 0.867 0.333 CB 1.235 16 residues pruned to eliminate duplicates Z: 15 26.611 2.109 0.746 0.684 1.000 0.643 CB 1.631 15 residues pruned to eliminate duplicates Z: 14 21.919 2.077 0.671 0.821 0.846 0.615 CB 1.568 14 residues pruned to eliminate duplicates Z: 18 19.070 2.030 0.604 0.718 0.824 0.471 CB 1.416 17 residues pruned to eliminate duplicates Z: 13 21.682 2.091 0.787 0.783 0.833 0.667 CB 1.567 14 residues pruned to eliminate duplicates Z: 13 18.433 2.125 0.524 0.787 0.833 0.500 CB 1.532 13 residues pruned to eliminate duplicates Z: 18 16.880 2.021 0.590 0.621 0.882 0.529 CB 1.288 18 residues pruned to eliminate duplicates Z: 19 14.980 2.034 0.459 0.597 0.778 0.556 CB 1.395 19 residues pruned to eliminate duplicates Z: 19 23.801 2.097 0.592 0.692 0.889 0.556 CB 1.586 14 residues pruned to eliminate duplicates Z: 13 18.667 2.085 0.640 0.808 0.833 0.750 CB 1.446 13 residues pruned to eliminate duplicates Z: 14 16.586 2.085 0.572 0.563 0.923 0.615 CB 1.429 14 residues pruned to eliminate duplicates Z: 20 23.629 2.009 0.719 0.662 0.895 0.579 CB 1.510 19 residues pruned to eliminate duplicates Z: 17 21.008 1.887 0.824 0.714 0.938 0.562 CB 1.341 17 residues pruned to eliminate duplicates Z: 18 21.818 2.092 0.636 0.730 0.824 0.529 CB 1.526 18 residues pruned to eliminate duplicates Z: 20 22.661 2.057 0.577 0.709 0.895 0.632 CB 1.482 20 residues pruned to eliminate duplicates Z: 8 5.261 1.513 0.560 0.636 0.714 0.429 N 1.038 Z: 8 6.395 1.742 0.292 0.596 0.857 0.429 N 1.143 6 residues pruned to eliminate duplicates Z: 9 6.660 1.528 0.453 0.734 0.875 0.625 CB 0.982 10 residues pruned to eliminate duplicates Z: 17 9.182 1.486 0.544 0.664 0.875 0.625 CB 0.982 13 residues pruned to eliminate duplicates Z: 17 12.770 1.677 0.548 0.812 0.875 0.688 CB 1.071 23 residues pruned to eliminate duplicates Z: 15 10.937 1.739 0.408 0.864 0.929 0.786 CB 0.943 15 residues pruned to eliminate duplicates Z: 8 6.269 1.784 0.296 0.735 0.857 0.143 CB 0.968 8 residues pruned to eliminate duplicates Z: 15 9.153 1.797 0.413 0.679 0.857 0.571 CB 0.953 15 residues pruned to eliminate duplicates Z: 13 12.442 1.785 0.372 0.769 1.000 0.583 CB 1.156 13 residues pruned to eliminate duplicates Z: 6 8.085 1.860 0.686 0.483 0.800 0.600 CB 1.466 6 residues pruned to eliminate duplicates Z: 18 8.244 1.674 0.350 0.472 0.824 0.471 CB 1.106 25 residues pruned to eliminate duplicates Z: 11 10.215 1.833 0.427 0.601 0.900 0.500 CB 1.247 14 residues pruned to eliminate duplicates Z: 9 9.433 1.854 0.239 0.783 0.875 0.500 N 1.294 Z: 15 11.491 1.710 0.209 0.738 0.929 0.714 CB 1.292 23 residues pruned to eliminate duplicates Z: 8 10.033 1.858 0.227 0.769 0.857 0.714 CB 1.530 8 residues pruned to eliminate duplicates Z: 12 10.080 1.796 0.282 0.562 0.818 0.545 O 1.519 11 residues pruned to eliminate duplicates Z: 10 13.226 1.803 0.197 0.823 1.000 0.778 O 1.544 10 residues pruned to eliminate duplicates Z: 18 12.118 1.691 0.272 0.631 0.882 0.824 CB 1.370 18 residues pruned to eliminate duplicates Z: 9 6.448 1.721 0.616 0.443 0.875 0.500 N 0.993 9 residues pruned to eliminate duplicates Z: 6 6.621 1.681 0.685 0.759 0.600 0.400 CB 1.384 6 residues pruned to eliminate duplicates Z: 14 9.506 1.652 0.754 0.601 0.692 0.308 N 1.193 14 residues pruned to eliminate duplicates Z: 9 8.299 1.658 0.436 0.768 0.875 0.375 N 1.110 9 residues pruned to eliminate duplicates Z: 8 8.814 1.723 0.314 0.698 0.857 0.571 CB 1.434 8 residues pruned to eliminate duplicates Z: 7 6.384 1.427 0.523 0.870 1.000 0.833 CB 0.875 8 residues pruned to eliminate duplicates Z: 6 5.787 1.572 0.608 0.691 0.800 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 6 7.710 1.697 0.482 0.699 0.800 0.600 CB 1.429 6 residues pruned to eliminate duplicates Z: 7 6.540 1.643 0.577 0.510 0.833 0.833 CB 1.225 7 residues pruned to eliminate duplicates Z: 14 10.214 1.728 0.528 0.461 0.846 0.615 CB 1.319 15 residues pruned to eliminate duplicates Z: 7 4.394 1.226 0.726 0.524 0.833 0.667 N 0.994 4 residues pruned to eliminate duplicates Z: 7 5.910 1.382 0.815 0.555 0.833 0.667 N 1.094 7 residues pruned to eliminate duplicates 457 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 9 D: 6 E: 8 F: 6 G: 6 H: 7 I: 7 J: 6 K: 7 L: 7 M: 10 N: 6 O: 7 P: 12 Q: 8 R: 11 S: 9 T: 6 U: 11 V: 11 W: 8 X: 11 Y: 14 Z: 6 Z: 9 Z: 12 Z: 7 Z: 13 Z: 20 Z: 9 Z: 14 Z: 18 Z: 22 Z: 12 Z: 11 Z: 12 Z: 21 Z: 21 Z: 15 Z: 16 Z: 8 CC for partial structure against native data = 14.94 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.518, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.624, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4275 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: 13 23.215 2.116 0.923 0.752 0.917 0.667 CB 1.434 B: 9 7.601 2.038 0.436 0.515 0.875 0.625 CB 1.034 C: 10 7.827 1.662 0.496 0.717 1.000 0.667 CB 0.862 D: 8 7.059 1.950 0.287 0.489 1.000 0.571 CB 1.075 9 residues pruned to eliminate duplicates E: 13 18.690 2.091 0.512 0.815 0.833 0.667 CB 1.558 13 residues pruned to eliminate duplicates F: 13 11.322 1.923 0.499 0.810 0.833 0.583 CB 1.038 13 residues pruned to eliminate duplicates G: 6 3.747 1.566 0.217 0.704 0.800 0.800 O 0.913 H: 6 3.738 1.620 0.507 0.428 0.800 0.400 CB 0.923 I: 9 6.481 1.910 0.240 0.830 1.000 0.875 CB 0.728 J: 6 8.404 2.103 0.185 0.700 0.800 0.400 CB 1.570 K: 7 8.614 1.927 0.266 0.682 0.833 0.500 CB 1.464 L: 7 4.065 1.694 0.349 0.269 0.667 0.333 CA 1.416 M: 6 5.347 1.930 0.485 0.643 0.600 0.400 CB 1.217 6 residues pruned to eliminate duplicates N: 6 4.460 1.586 0.268 0.400 0.800 0.400 CA 1.377 O: 7 4.379 1.943 0.181 0.608 0.667 0.333 CB 1.054 7 residues pruned to eliminate duplicates P: 6 4.702 2.202 0.461 0.850 1.000 0.800 CB 0.484 Q: 9 6.364 2.123 0.157 0.323 0.875 0.750 CB 1.272 R: 13 14.787 1.906 0.363 0.837 0.917 0.750 CB 1.340 S: 7 9.467 1.993 0.657 0.617 0.667 0.500 CB 1.572 6 residues pruned to eliminate duplicates T: 10 4.958 1.710 0.583 0.329 0.778 0.556 CB 0.947 U: 7 4.782 1.626 0.564 0.513 0.833 0.333 N 0.910 V: 9 7.995 1.752 0.293 0.480 1.000 0.375 CB 1.273 W: 7 5.577 1.919 0.198 0.635 0.833 0.667 CB 1.047 X: 11 11.570 1.961 0.362 0.725 0.900 0.700 CB 1.242 Y: 9 3.809 1.797 0.363 0.391 0.750 0.500 CB 0.823 Z: 6 6.369 1.871 0.397 0.593 0.600 0.200 N 1.662 6 residues pruned to eliminate duplicates Z: 10 9.857 2.017 0.357 0.862 1.000 0.667 CB 0.882 Z: 13 5.998 1.803 0.618 0.311 0.667 0.417 CB 1.097 Z: 7 2.327 1.361 0.544 0.569 0.833 0.500 CB 0.508 Z: 9 10.217 1.999 0.364 0.508 0.875 0.750 CB 1.502 8 residues pruned to eliminate duplicates Z: 6 8.157 1.950 0.312 0.777 1.000 0.800 CB 1.116 Z: 9 7.133 1.456 0.710 0.620 0.875 0.375 C 1.034 Z: 9 4.122 1.943 0.236 0.504 0.750 0.500 CB 0.806 Z: 9 11.308 1.962 0.724 0.400 1.000 0.625 CB 1.313 9 residues pruned to eliminate duplicates Z: 8 4.164 1.852 0.098 0.516 0.857 0.286 CB 0.888 7 residues pruned to eliminate duplicates Z: 12 13.139 1.926 0.571 0.698 0.818 0.545 CB 1.336 11 residues pruned to eliminate duplicates Z: 11 13.596 1.958 0.516 0.827 0.900 0.700 CB 1.213 11 residues pruned to eliminate duplicates Z: 6 8.168 1.612 0.494 0.842 1.000 1.000 CB 1.130 Z: 11 4.991 1.634 0.254 0.720 0.800 0.500 CB 0.789 Z: 15 7.904 1.964 0.127 0.381 0.786 0.357 CB 1.378 Z: 6 3.182 1.826 -0.073 0.440 0.800 0.600 CB 1.118 Z: 12 10.074 1.835 0.163 0.739 0.909 0.545 N 1.264 7 residues pruned to eliminate duplicates Z: 7 5.214 1.690 -0.054 0.798 0.833 0.500 N 1.231 Z: 8 10.703 1.730 0.357 0.849 0.857 0.714 CB 1.490 Z: 8 12.400 2.078 0.502 0.747 0.857 0.857 N 1.405 10 residues pruned to eliminate duplicates Z: 10 9.320 1.645 0.579 0.808 0.889 0.778 O 1.029 10 residues pruned to eliminate duplicates Z: 7 5.327 1.493 0.228 0.792 1.000 0.667 O 0.918 Z: 7 3.926 1.825 0.286 0.523 0.667 0.500 CB 1.001 Z: 7 12.465 2.080 0.293 0.759 1.000 0.667 CB 1.504 8 residues pruned to eliminate duplicates Z: 8 4.861 2.078 -0.036 0.449 0.857 0.286 CB 1.128 9 residues pruned to eliminate duplicates Z: 7 6.540 1.579 0.425 0.581 1.000 0.667 N 1.098 Z: 6 12.705 2.053 0.306 0.782 1.000 1.000 O 1.653 6 residues pruned to eliminate duplicates Z: 8 5.570 1.585 0.528 0.436 0.857 0.571 O 1.083 5 residues pruned to eliminate duplicates Z: 7 15.315 1.875 0.481 0.898 1.000 1.000 N 1.610 Z: 7 9.860 1.932 0.382 0.807 1.000 0.333 CB 1.154 5 residues pruned to eliminate duplicates Z: 10 18.784 2.121 0.324 0.872 1.000 0.889 CB 1.625 10 residues pruned to eliminate duplicates Z: 8 2.000 1.356 0.294 0.226 0.857 0.286 CB 0.693 Z: 8 6.226 1.823 -0.011 0.603 1.000 0.714 CB 1.183 Z: 12 12.062 1.840 0.264 0.815 0.818 0.727 O 1.453 12 residues pruned to eliminate duplicates Z: 7 7.125 1.630 0.389 0.828 0.833 0.500 O 1.161 Z: 7 6.685 1.947 0.115 0.717 0.833 0.667 N 1.239 7 residues pruned to eliminate duplicates Z: 7 8.604 1.945 0.585 0.695 0.667 0.500 CB 1.430 7 residues pruned to eliminate duplicates Z: 12 9.547 1.696 0.200 0.596 1.000 0.727 N 1.290 Z: 15 8.483 1.545 0.865 0.260 0.857 0.286 N 1.207 Z: 7 2.410 1.546 0.359 0.360 0.667 0.500 CB 0.817 Z: 7 3.857 1.608 0.196 0.423 0.833 0.333 CB 1.065 Z: 14 5.403 1.572 0.303 0.238 0.846 0.462 CB 1.172 11 residues pruned to eliminate duplicates Z: 13 12.376 1.815 0.468 0.596 1.000 0.667 CB 1.224 Z: 10 11.062 1.633 0.570 0.815 1.000 0.889 CB 1.094 Z: 6 5.668 1.875 0.300 0.650 0.600 0.200 CB 1.508 6 residues pruned to eliminate duplicates Z: 6 6.705 1.597 0.416 0.716 1.000 0.600 CB 1.090 Z: 11 7.501 1.990 0.373 0.831 1.000 0.800 CB 0.652 15 residues pruned to eliminate duplicates Z: 6 3.453 1.747 0.006 0.578 0.800 0.600 CB 1.019 7 residues pruned to eliminate duplicates Z: 7 3.670 1.573 0.066 0.609 0.833 0.500 CB 0.967 Z: 6 4.182 1.543 0.831 0.636 0.800 0.600 N 0.729 6 residues pruned to eliminate duplicates Z: 9 6.047 1.858 0.065 0.672 0.875 0.625 CB 1.054 9 residues pruned to eliminate duplicates 6 1.799 1.652 -0.150 0.816 0.800 0.200 CB 0.544 ? Z: 10 5.372 1.581 0.570 0.331 0.778 0.111 CB 1.117 Z: 8 7.726 1.867 0.209 0.499 1.000 0.429 CB 1.294 7 1.042 1.575 0.676 0.249 0.500 0.333 CB 0.430 ? Z: 6 4.232 1.415 0.443 0.672 0.800 0.800 CB 0.989 6 residues pruned to eliminate duplicates Z: 16 23.457 2.120 0.699 0.669 0.933 0.800 CB 1.541 10 residues pruned to eliminate duplicates Z: 10 6.336 1.571 0.597 0.422 0.889 0.556 CB 1.027 Z: 7 4.341 1.433 0.545 0.500 1.000 0.500 N 0.801 Z: 7 4.025 1.633 0.582 0.258 0.667 0.500 CB 1.259 Z: 9 8.452 1.547 0.458 0.733 1.000 1.000 CB 1.074 9 residues pruned to eliminate duplicates Z: 6 4.813 1.663 0.444 0.379 0.800 0.600 N 1.275 6 residues pruned to eliminate duplicates Z: 10 7.064 1.684 0.757 0.341 0.889 0.444 CB 1.065 10 residues pruned to eliminate duplicates Z: 7 4.666 1.892 0.548 0.568 0.833 0.500 CB 0.731 7 residues pruned to eliminate duplicates Z: 9 3.916 1.700 0.074 0.425 0.625 0.625 CB 1.311 Z: 6 4.421 1.567 0.640 0.655 0.600 0.400 CB 1.110 Z: 7 8.597 2.053 0.240 0.671 1.000 0.500 CB 1.178 8 residues pruned to eliminate duplicates Z: 6 9.581 1.995 0.431 0.698 0.800 0.800 CB 1.566 6 residues pruned to eliminate duplicates Z: 8 3.826 1.692 0.629 0.314 0.571 0.286 CB 1.127 Z: 7 4.207 1.977 -0.187 0.470 0.833 0.500 CB 1.323 Z: 8 10.813 1.584 0.749 0.779 1.000 0.571 N 1.154 7 residues pruned to eliminate duplicates Z: 9 7.926 1.712 0.421 0.771 0.875 0.625 CB 1.035 9 residues pruned to eliminate duplicates Z: 7 4.986 1.790 0.088 0.396 0.833 0.667 CB 1.400 9 residues pruned to eliminate duplicates Z: 7 3.854 1.634 0.114 0.781 0.667 0.667 CB 1.012 Z: 10 5.669 1.575 0.051 0.739 0.889 0.556 N 1.037 Z: 6 5.025 1.595 0.294 0.412 1.000 0.800 CB 1.194 Z: 6 2.119 1.861 0.332 0.100 0.600 0.200 CB 1.062 6 residues pruned to eliminate duplicates Z: 9 6.555 1.885 0.050 0.498 0.875 0.625 CB 1.342 8 residues pruned to eliminate duplicates Z: 14 8.900 1.720 0.607 0.484 0.769 0.615 CB 1.179 14 residues pruned to eliminate duplicates Z: 8 6.393 1.876 0.155 0.766 0.857 0.571 CB 1.027 8 residues pruned to eliminate duplicates Z: 8 4.365 1.840 0.601 0.359 0.571 0.286 CB 1.141 8 residues pruned to eliminate duplicates Z: 6 6.544 1.343 1.016 0.851 1.000 0.800 O 0.800 Z: 6 7.067 2.089 0.052 0.652 1.000 0.400 CB 1.249 6 residues pruned to eliminate duplicates Z: 11 6.526 1.436 0.087 0.831 1.000 0.800 CB 0.994 Z: 6 6.871 2.093 0.449 0.614 0.800 0.600 CB 1.137 Z: 6 2.935 1.475 0.262 0.296 0.800 0.400 CB 1.108 Z: 8 4.406 1.672 0.545 0.261 0.714 0.571 N 1.185 Z: 10 2.925 1.745 0.354 0.304 0.556 0.333 CB 0.923 Z: 9 4.926 1.786 -0.019 0.509 0.875 0.625 CB 1.127 8 residues pruned to eliminate duplicates Z: 9 11.304 2.141 0.217 0.900 1.000 0.875 CB 1.096 19 residues pruned to eliminate duplicates Z: 7 3.809 1.843 0.113 0.438 0.833 0.667 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 3.231 1.260 0.502 0.386 0.857 0.571 CB 0.850 Z: 6 5.274 1.911 0.305 0.610 0.800 0.800 CB 1.064 5 residues pruned to eliminate duplicates Z: 12 4.109 1.652 0.667 0.293 0.636 0.455 CB 0.892 Z: 6 5.776 1.955 0.329 0.798 1.000 0.600 CB 0.766 Z: 6 4.725 1.691 0.316 0.489 0.800 0.600 CB 1.200 Z: 13 6.130 1.647 0.448 0.408 0.833 0.500 CB 0.980 11 residues pruned to eliminate duplicates Z: 6 6.273 1.360 0.664 0.623 1.000 0.400 N 1.103 Z: 7 6.316 1.358 0.684 0.620 1.000 0.500 CB 1.007 Z: 7 8.421 1.869 0.486 0.649 0.833 0.667 CB 1.294 5 residues pruned to eliminate duplicates Z: 8 10.595 2.111 0.310 0.750 1.000 0.714 CB 1.159 7 residues pruned to eliminate duplicates Z: 10 4.776 1.686 0.054 0.396 0.889 0.556 N 1.125 8 1.796 1.836 0.099 0.194 0.429 0.286 CB 1.130 ? Z: 8 4.972 1.911 0.205 0.805 1.000 1.000 CB 0.625 8 residues pruned to eliminate duplicates Z: 6 3.272 1.631 0.191 0.704 0.800 0.400 CB 0.782 Z: 9 8.843 1.833 0.198 0.757 1.000 0.500 N 1.133 6 0.698 1.279 0.990 0.388 0.400 0.400 CB 0.345 ? Z: 7 5.072 1.712 0.645 0.403 0.667 0.333 N 1.221 6 1.452 1.336 0.474 0.100 0.600 0.600 N 0.916 ? Z: 6 7.753 1.918 0.541 0.600 0.800 0.800 O 1.333 Z: 9 3.023 1.699 -0.016 0.312 0.750 0.500 CB 1.050 6 residues pruned to eliminate duplicates Z: 13 17.240 2.028 0.516 0.829 0.917 0.583 CB 1.328 13 residues pruned to eliminate duplicates Z: 8 4.012 1.351 0.438 0.527 0.714 0.429 CB 1.065 Z: 8 8.869 1.571 0.247 0.824 1.000 1.000 N 1.293 6 residues pruned to eliminate duplicates Z: 7 2.387 1.393 0.238 0.881 1.000 0.833 CB 0.409 Z: 14 6.870 1.804 0.461 0.297 0.692 0.462 CB 1.311 9 residues pruned to eliminate duplicates Z: 6 2.360 1.056 0.346 0.787 0.800 0.800 O 0.721 Z: 8 6.890 1.791 0.372 0.475 0.714 0.571 CB 1.521 Z: 10 3.033 1.548 0.479 0.215 0.556 0.333 CB 1.111 Z: 6 3.367 1.563 0.376 0.489 0.800 0.600 CB 0.886 Z: 6 5.048 1.353 0.534 0.802 0.800 0.600 N 1.044 Z: 9 3.586 1.715 0.118 0.294 0.625 0.500 N 1.334 Z: 14 7.888 1.766 0.250 0.333 0.923 0.462 CB 1.289 8 residues pruned to eliminate duplicates Z: 13 9.617 2.045 -0.035 0.708 0.917 0.583 CB 1.270 10 residues pruned to eliminate duplicates Z: 8 3.165 1.469 0.369 0.418 0.714 0.429 CB 0.907 Z: 15 10.333 1.555 0.285 0.753 0.857 0.571 N 1.287 13 residues pruned to eliminate duplicates Z: 7 11.479 2.062 0.345 0.658 1.000 0.667 CB 1.460 7 residues pruned to eliminate duplicates Z: 8 5.606 1.407 0.524 0.761 0.857 0.429 C 0.915 Z: 9 4.469 1.649 0.051 0.385 0.750 0.375 N 1.373 Z: 6 5.222 1.959 -0.037 0.795 0.800 0.400 O 1.195 Z: 8 9.594 1.491 0.475 0.820 1.000 0.571 N 1.248 Z: 6 4.774 1.563 0.760 0.742 0.600 0.600 CB 1.041 6 residues pruned to eliminate duplicates 6 0.725 1.109 0.713 0.290 0.600 0.400 CB 0.360 ? Z: 8 4.774 1.491 0.475 0.748 0.857 0.714 CB 0.767 6 residues pruned to eliminate duplicates 6 1.240 1.391 -0.027 0.297 0.600 0.400 O 0.856 ? Z: 7 4.615 1.467 0.658 0.597 0.833 0.333 CB 0.847 Z: 6 2.379 1.330 0.145 0.501 0.800 0.400 CB 0.873 Z: 13 9.206 1.825 0.510 0.402 0.750 0.417 CB 1.425 7 residues pruned to eliminate duplicates Z: 7 2.606 1.471 0.566 0.503 1.000 0.500 CB 0.460 Z: 9 2.219 1.523 -0.013 0.327 0.750 0.375 CB 0.841 Z: 9 4.613 1.727 0.189 0.390 0.750 0.500 N 1.189 8 1.481 1.330 0.663 0.180 0.571 0.143 N 0.651 ? Z: 7 3.240 1.381 0.427 0.833 0.833 0.500 CB 0.604 6 1.092 1.860 -0.251 0.380 0.600 0.200 CB 0.664 ? Z: 6 2.585 1.697 0.576 0.429 0.600 0.600 CB 0.776 Z: 8 2.777 1.637 0.066 0.239 0.714 0.429 CB 1.140 8 1.866 1.585 0.140 0.409 0.571 0.286 CB 0.751 ? Z: 12 5.062 1.457 0.701 0.326 0.727 0.455 CB 1.026 Z: 6 3.308 1.455 0.125 0.536 1.000 0.600 CB 0.872 6 residues pruned to eliminate duplicates Z: 7 2.981 1.350 -0.159 0.637 1.000 0.667 CB 0.943 Z: 6 3.215 1.754 0.779 0.539 0.600 0.200 CB 0.739 6 residues pruned to eliminate duplicates Z: 6 2.786 1.268 0.550 0.428 0.800 0.600 N 0.854 6 1.842 1.237 0.633 0.285 0.600 0.400 C 0.866 ? Z: 12 15.451 2.036 0.591 0.729 0.909 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 6 2.661 1.477 0.051 0.298 1.000 0.600 CB 0.960 Z: 6 3.936 1.416 0.372 0.546 0.800 0.400 O 1.083 Z: 8 4.847 1.550 0.240 0.485 0.857 0.714 N 1.129 Z: 7 4.684 1.415 0.818 0.243 0.833 0.333 O 1.201 Z: 7 2.171 1.280 0.282 0.250 0.833 0.333 CB 0.864 Z: 7 5.751 1.246 0.916 0.794 1.000 0.833 O 0.760 6 1.639 1.192 -0.010 0.394 0.800 0.400 N 0.868 ? Z: 11 7.613 1.613 0.430 0.602 0.900 0.700 CB 1.052 11 residues pruned to eliminate duplicates Z: 9 7.175 1.714 0.437 0.436 0.875 0.500 N 1.257 9 residues pruned to eliminate duplicates Z: 6 3.721 1.695 0.070 0.505 0.800 0.400 CB 1.141 6 residues pruned to eliminate duplicates 6 0.921 1.338 0.220 0.295 0.400 0.400 CB 0.793 ? 6 1.997 1.595 -0.161 0.432 1.000 0.800 CB 0.716 ? Z: 6 3.501 1.469 0.258 0.296 1.000 0.600 CB 1.065 Z: 10 5.396 1.613 0.335 0.513 0.778 0.556 O 1.060 10 residues pruned to eliminate duplicates Z: 10 7.506 1.690 0.760 0.512 0.778 0.556 CB 1.069 Z: 6 5.545 1.409 0.269 0.629 1.000 0.600 N 1.229 Z: 6 5.331 1.724 0.478 0.487 0.800 0.800 N 1.185 Z: 7 2.707 1.690 0.077 0.253 0.667 0.500 CB 1.210 Z: 7 4.256 1.694 0.085 0.502 0.667 0.500 CA 1.415 Z: 14 5.167 1.507 0.624 0.208 0.769 0.385 N 1.075 Z: 6 4.755 1.621 0.631 0.680 0.600 0.600 N 1.136 6 residues pruned to eliminate duplicates Z: 6 2.335 1.475 0.490 0.100 0.800 0.600 N 0.990 Z: 11 5.911 1.558 0.739 0.349 0.900 0.200 N 0.903 Using tripeptides from previous cycle as seeds Z: 9 6.949 1.834 0.284 0.509 0.750 0.375 CB 1.378 Z: 6 5.391 1.493 0.436 0.651 1.000 0.800 CB 0.977 6 residues pruned to eliminate duplicates Z: 6 4.206 1.997 0.178 0.724 0.800 0.600 CB 0.816 6 residues pruned to eliminate duplicates Z: 8 7.495 1.839 0.345 0.566 0.857 0.429 CB 1.253 8 residues pruned to eliminate duplicates Z: 7 3.524 1.774 -0.006 0.338 1.000 0.500 CB 0.974 6 residues pruned to eliminate duplicates Z: 6 6.244 1.250 1.074 0.471 1.000 0.600 O 1.110 6 residues pruned to eliminate duplicates Z: 11 5.321 2.012 0.212 0.308 0.800 0.600 CB 1.067 11 residues pruned to eliminate duplicates Z: 9 4.651 2.087 0.241 0.368 0.750 0.750 CB 0.975 9 residues pruned to eliminate duplicates Z: 9 5.612 2.152 0.061 0.251 0.875 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 8 5.682 2.137 0.228 0.479 0.857 0.714 CB 0.975 8 residues pruned to eliminate duplicates Z: 12 5.502 1.777 0.287 0.425 0.818 0.455 CB 0.958 9 residues pruned to eliminate duplicates Z: 7 3.563 1.283 0.901 0.401 0.833 0.500 CB 0.794 7 residues pruned to eliminate duplicates Z: 7 8.128 1.892 0.468 0.561 1.000 0.500 CB 1.127 5 residues pruned to eliminate duplicates Z: 6 2.692 1.622 0.156 0.205 0.800 0.400 CB 1.139 Z: 6 4.840 1.722 -0.077 0.686 1.000 0.400 CB 1.148 Z: 8 3.428 1.691 0.522 0.680 0.429 0.286 CB 0.995 8 residues pruned to eliminate duplicates Z: 10 8.711 1.854 0.471 0.486 0.778 0.222 CB 1.388 6 residues pruned to eliminate duplicates Z: 6 3.243 1.918 0.282 0.415 0.600 0.000 N 1.075 6 residues pruned to eliminate duplicates Z: 8 9.531 2.046 0.389 0.692 0.714 0.143 N 1.489 6 residues pruned to eliminate duplicates Z: 8 6.863 1.649 0.538 0.515 0.857 0.143 CB 1.176 8 residues pruned to eliminate duplicates Z: 10 7.396 1.862 0.086 0.599 0.778 0.111 N 1.427 8 residues pruned to eliminate duplicates Z: 6 4.468 1.689 0.314 0.196 1.000 0.200 N 1.293 Z: 6 3.645 1.546 0.028 0.447 1.000 0.800 N 1.083 7 residues pruned to eliminate duplicates Z: 7 3.350 1.654 0.146 0.365 0.833 0.667 CB 1.002 Z: 6 6.104 1.756 0.288 0.416 1.000 0.600 CB 1.317 Z: 6 3.263 1.858 0.240 0.490 0.600 0.600 CB 1.067 Z: 7 3.266 1.290 0.550 0.453 0.833 0.333 N 0.840 7 residues pruned to eliminate duplicates Z: 8 7.121 1.543 0.267 0.599 1.000 0.571 CB 1.253 Z: 6 8.873 1.774 0.294 0.826 1.000 0.600 CB 1.304 6 residues pruned to eliminate duplicates Z: 6 4.640 1.532 0.007 0.766 0.800 0.400 CB 1.328 6 residues pruned to eliminate duplicates Z: 7 10.068 1.795 0.356 0.637 1.000 0.667 CB 1.485 4 residues pruned to eliminate duplicates Z: 6 7.164 1.787 0.188 0.750 1.000 0.800 N 1.207 6 residues pruned to eliminate duplicates Z: 6 5.165 1.924 0.151 0.361 0.800 0.400 CB 1.515 6 residues pruned to eliminate duplicates Z: 7 6.193 1.773 0.408 0.449 1.000 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 8 2.590 1.687 0.337 0.270 0.857 0.571 CB 0.658 8 residues pruned to eliminate duplicates Z: 6 4.771 1.419 0.582 0.458 1.000 1.000 CB 0.992 Z: 8 4.167 1.616 0.417 0.680 0.571 0.286 CB 1.021 Z: 6 9.825 1.931 0.206 0.738 1.000 0.400 N 1.524 8 residues pruned to eliminate duplicates Z: 6 3.193 2.036 -0.342 0.604 0.600 0.200 N 1.611 6 residues pruned to eliminate duplicates Z: 9 9.580 1.844 0.337 0.523 1.000 0.125 N 1.343 8 residues pruned to eliminate duplicates Z: 9 5.932 1.750 0.269 0.510 0.750 0.125 N 1.247 9 residues pruned to eliminate duplicates Z: 12 10.480 1.779 0.271 0.600 1.000 0.455 N 1.271 7 residues pruned to eliminate duplicates Z: 6 4.685 1.472 0.317 0.713 1.000 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 6 3.989 1.356 0.793 0.685 1.000 0.400 CB 0.619 6 residues pruned to eliminate duplicates Z: 15 12.261 1.778 0.362 0.569 0.929 0.714 CB 1.364 13 residues pruned to eliminate duplicates Z: 6 3.431 1.652 0.223 0.319 0.800 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 15 10.305 1.682 0.306 0.670 1.000 0.643 CB 1.071 14 residues pruned to eliminate duplicates Z: 7 9.307 1.707 0.442 0.745 1.000 0.667 CB 1.240 Z: 8 7.141 1.517 0.474 0.657 1.000 0.429 CB 1.043 8 residues pruned to eliminate duplicates Z: 7 5.050 1.700 0.715 0.636 1.000 0.500 CB 0.622 6 residues pruned to eliminate duplicates Z: 8 3.627 1.455 0.344 0.577 0.571 0.429 N 1.140 8 residues pruned to eliminate duplicates Z: 7 3.661 1.879 0.391 0.083 0.667 0.167 N 1.470 Z: 8 9.053 1.676 0.618 0.620 0.857 0.286 CB 1.313 6 residues pruned to eliminate duplicates Z: 8 13.280 1.654 0.738 0.827 1.000 0.857 O 1.316 9 residues pruned to eliminate duplicates Z: 7 6.316 1.679 0.417 0.728 0.667 0.500 O 1.324 7 residues pruned to eliminate duplicates Z: 6 3.442 1.573 0.780 0.374 0.600 0.200 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 4.052 1.480 0.924 0.499 0.600 0.400 O 1.061 6 residues pruned to eliminate duplicates Z: 9 3.328 1.483 0.050 0.401 0.875 0.250 CB 0.958 Z: 7 4.423 1.492 0.176 0.828 1.000 0.833 CB 0.775 9 residues pruned to eliminate duplicates Z: 6 4.604 1.610 0.118 0.651 1.000 0.400 CB 0.994 6 residues pruned to eliminate duplicates Z: 6 5.900 1.715 0.250 0.639 1.000 0.600 CB 1.080 7 residues pruned to eliminate duplicates Z: 6 2.680 1.161 0.591 0.229 1.000 0.800 O 0.891 Z: 13 14.058 1.849 0.395 0.775 0.833 0.583 CB 1.480 11 residues pruned to eliminate duplicates Z: 12 16.560 2.015 0.700 0.809 0.818 0.455 CB 1.360 12 residues pruned to eliminate duplicates Z: 13 10.317 1.990 0.642 0.613 0.667 0.417 N 1.228 13 residues pruned to eliminate duplicates Z: 8 8.506 2.173 0.222 0.651 0.714 0.571 N 1.472 8 residues pruned to eliminate duplicates Z: 12 16.554 2.067 0.434 0.661 0.909 0.636 N 1.596 12 residues pruned to eliminate duplicates Z: 11 22.381 2.147 0.627 0.736 1.000 0.900 N 1.640 13 residues pruned to eliminate duplicates Z: 10 21.954 2.080 0.707 0.891 1.000 0.889 N 1.482 11 residues pruned to eliminate duplicates Z: 13 18.769 1.979 0.808 0.701 0.917 0.583 CB 1.376 10 residues pruned to eliminate duplicates Z: 14 17.900 1.971 0.586 0.843 0.923 0.846 CB 1.280 16 residues pruned to eliminate duplicates Z: 12 22.365 2.042 0.748 0.815 1.000 0.636 N 1.437 12 residues pruned to eliminate duplicates Z: 7 6.744 1.713 0.935 0.655 0.667 0.667 CB 1.079 9 residues pruned to eliminate duplicates Z: 6 4.444 2.019 -0.045 0.258 1.000 0.400 CB 1.360 Z: 13 13.623 1.963 0.635 0.518 0.917 0.500 CB 1.312 14 residues pruned to eliminate duplicates Z: 15 17.641 1.836 0.566 0.719 1.000 0.714 CB 1.344 15 residues pruned to eliminate duplicates Z: 12 19.598 2.080 0.519 0.826 1.000 0.727 CB 1.410 14 residues pruned to eliminate duplicates Z: 11 22.377 2.047 0.770 0.847 0.900 0.700 CB 1.611 10 residues pruned to eliminate duplicates Z: 11 24.723 2.002 0.824 0.872 1.000 0.900 CB 1.561 11 residues pruned to eliminate duplicates Z: 11 20.130 2.046 0.578 0.873 0.900 0.800 CB 1.595 11 residues pruned to eliminate duplicates Z: 12 13.221 2.079 0.708 0.578 0.727 0.455 CB 1.432 12 residues pruned to eliminate duplicates Z: 9 20.967 2.199 0.704 0.680 1.000 0.750 N 1.676 9 residues pruned to eliminate duplicates Z: 12 13.071 1.989 0.619 0.701 0.818 0.727 N 1.245 12 residues pruned to eliminate duplicates Z: 15 20.601 2.114 0.657 0.651 0.857 0.571 CB 1.593 15 residues pruned to eliminate duplicates Z: 11 17.508 2.151 0.555 0.704 0.900 0.700 CB 1.527 11 residues pruned to eliminate duplicates Z: 12 13.345 1.971 0.538 0.684 0.818 0.545 N 1.371 12 residues pruned to eliminate duplicates Z: 19 16.006 1.935 0.490 0.590 0.889 0.556 CB 1.351 19 residues pruned to eliminate duplicates Z: 15 7.005 1.707 0.417 0.336 0.786 0.500 CB 1.179 10 residues pruned to eliminate duplicates Z: 8 10.869 1.695 0.458 0.874 1.000 1.000 CB 1.210 7 residues pruned to eliminate duplicates Z: 8 10.805 1.725 0.618 0.633 1.000 0.429 CB 1.292 8 residues pruned to eliminate duplicates Z: 6 7.475 1.905 1.023 0.485 0.800 0.200 CB 1.101 Z: 8 7.371 1.645 0.272 0.650 1.000 0.571 CB 1.158 6 residues pruned to eliminate duplicates Z: 7 8.877 1.705 0.502 0.665 1.000 0.833 CB 1.215 7 residues pruned to eliminate duplicates Z: 10 5.544 1.669 0.538 0.487 0.667 0.444 N 1.094 10 residues pruned to eliminate duplicates Z: 8 15.046 2.110 0.250 0.842 1.000 0.714 CB 1.607 8 residues pruned to eliminate duplicates Z: 7 16.962 1.998 0.399 0.859 1.000 0.667 O 1.823 7 residues pruned to eliminate duplicates Z: 7 10.487 2.059 0.255 0.740 0.833 0.667 CB 1.605 7 residues pruned to eliminate duplicates Z: 8 13.128 2.079 0.335 0.675 1.000 0.714 CB 1.521 8 residues pruned to eliminate duplicates Z: 9 10.614 1.898 0.240 0.725 1.000 0.750 CB 1.302 9 residues pruned to eliminate duplicates Z: 9 15.803 1.955 0.648 0.791 0.875 0.625 CB 1.535 9 residues pruned to eliminate duplicates Z: 10 17.986 1.832 0.679 0.850 1.000 0.889 CB 1.443 10 residues pruned to eliminate duplicates Z: 14 12.530 1.736 0.409 0.627 1.000 0.538 CB 1.260 14 residues pruned to eliminate duplicates Z: 11 10.423 1.759 0.135 0.749 0.900 0.900 CB 1.468 7 residues pruned to eliminate duplicates Z: 10 12.920 1.756 0.606 0.776 0.889 0.556 CB 1.347 11 residues pruned to eliminate duplicates Z: 11 13.749 1.784 0.198 0.875 1.000 0.900 CB 1.479 11 residues pruned to eliminate duplicates Z: 15 9.438 1.924 0.215 0.369 0.786 0.143 N 1.580 13 residues pruned to eliminate duplicates Z: 13 17.329 1.996 0.485 0.667 0.917 0.500 CB 1.578 12 residues pruned to eliminate duplicates Z: 13 20.521 1.977 0.678 0.779 1.000 0.750 CB 1.396 12 residues pruned to eliminate duplicates Z: 14 20.507 1.764 0.709 0.875 1.000 0.846 CB 1.372 14 residues pruned to eliminate duplicates Z: 6 6.094 1.845 0.753 0.444 0.800 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 17 14.697 1.901 0.383 0.649 0.875 0.562 CB 1.390 17 residues pruned to eliminate duplicates Z: 12 11.083 1.806 0.691 0.623 0.818 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 14 11.108 1.935 0.571 0.530 0.769 0.462 CB 1.280 14 residues pruned to eliminate duplicates Z: 8 4.427 1.888 0.444 0.466 0.857 0.429 CB 0.741 8 residues pruned to eliminate duplicates Z: 11 12.901 1.988 0.548 0.725 0.900 0.800 CB 1.203 11 residues pruned to eliminate duplicates Z: 9 8.142 1.952 0.278 0.633 0.750 0.500 N 1.359 9 residues pruned to eliminate duplicates Z: 7 8.887 2.001 0.262 0.625 0.833 0.333 CB 1.533 7 residues pruned to eliminate duplicates Z: 7 10.954 1.721 0.648 0.698 1.000 0.667 N 1.316 7 residues pruned to eliminate duplicates Z: 12 12.518 1.940 0.504 0.553 0.818 0.364 CB 1.502 12 residues pruned to eliminate duplicates Z: 11 11.821 1.974 0.555 0.459 0.800 0.500 CB 1.588 11 residues pruned to eliminate duplicates Z: 10 13.199 2.079 0.428 0.545 0.889 0.444 CB 1.594 10 residues pruned to eliminate duplicates Z: 9 10.913 2.025 0.408 0.567 0.750 0.375 N 1.690 9 residues pruned to eliminate duplicates Z: 11 9.673 2.045 0.502 0.510 0.700 0.400 N 1.409 11 residues pruned to eliminate duplicates Z: 9 12.630 2.085 0.682 0.488 0.875 0.500 N 1.473 9 residues pruned to eliminate duplicates Z: 11 11.040 2.004 0.393 0.512 0.800 0.400 CB 1.545 22 residues pruned to eliminate duplicates Z: 10 11.558 2.060 0.340 0.650 0.889 0.556 N 1.365 10 residues pruned to eliminate duplicates Z: 13 11.326 1.965 0.462 0.416 0.917 0.167 N 1.356 13 residues pruned to eliminate duplicates Z: 11 10.592 1.965 0.587 0.490 0.800 0.400 N 1.356 11 residues pruned to eliminate duplicates Z: 12 12.338 1.888 0.649 0.475 0.909 0.182 CB 1.349 16 residues pruned to eliminate duplicates Z: 10 7.277 1.878 0.320 0.567 0.667 0.444 CB 1.376 10 residues pruned to eliminate duplicates Z: 13 11.032 1.834 0.313 0.449 0.917 0.500 CB 1.520 13 residues pruned to eliminate duplicates Z: 7 7.870 1.962 -0.056 0.721 0.833 0.500 N 1.705 7 residues pruned to eliminate duplicates Z: 11 8.580 1.913 0.068 0.436 1.000 0.300 CB 1.420 11 residues pruned to eliminate duplicates Z: 8 10.746 2.077 0.296 0.411 1.000 0.714 CB 1.657 7 residues pruned to eliminate duplicates Z: 10 9.650 1.686 0.322 0.690 0.889 0.667 N 1.364 7 residues pruned to eliminate duplicates Z: 7 7.013 2.075 -0.092 0.542 1.000 0.500 CB 1.459 7 residues pruned to eliminate duplicates Z: 7 7.831 1.919 0.318 0.391 1.000 0.333 CB 1.419 7 residues pruned to eliminate duplicates Z: 7 3.410 1.281 0.322 0.522 0.833 0.333 O 0.965 Z: 12 10.203 1.582 0.305 0.736 1.000 0.364 O 1.205 14 residues pruned to eliminate duplicates Z: 11 11.090 1.675 0.312 0.726 1.000 0.600 O 1.302 11 residues pruned to eliminate duplicates Z: 6 3.890 1.711 -0.141 0.819 1.000 0.600 CB 0.898 6 residues pruned to eliminate duplicates Z: 9 5.411 1.745 0.172 0.527 0.875 0.375 CB 1.041 9 residues pruned to eliminate duplicates Z: 8 6.980 1.832 0.538 0.327 0.857 0.429 N 1.321 8 residues pruned to eliminate duplicates Z: 6 4.134 1.905 0.127 0.555 0.800 0.600 CB 1.020 6 residues pruned to eliminate duplicates Z: 7 4.586 1.776 0.187 0.391 0.833 0.500 CB 1.197 5 residues pruned to eliminate duplicates Z: 11 9.667 1.465 0.697 0.720 0.900 0.600 CB 1.121 11 residues pruned to eliminate duplicates Z: 18 8.970 1.832 0.340 0.423 0.824 0.529 CB 1.166 19 residues pruned to eliminate duplicates Z: 7 11.175 1.716 1.265 0.692 1.000 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 7 4.695 1.531 0.878 0.447 0.833 0.167 CB 0.844 7 residues pruned to eliminate duplicates Z: 8 6.537 1.679 1.108 0.402 0.714 0.571 N 1.083 8 residues pruned to eliminate duplicates Z: 7 9.503 1.611 0.639 0.697 1.000 0.333 N 1.228 7 residues pruned to eliminate duplicates Z: 6 6.592 1.801 0.542 0.527 0.800 0.400 CB 1.293 6 residues pruned to eliminate duplicates Z: 7 9.185 1.642 0.563 0.670 1.000 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 8 5.722 1.555 0.286 0.664 1.000 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 19 5.528 1.436 0.858 0.250 0.611 0.222 CB 1.066 Z: 10 5.156 1.366 0.407 0.658 0.778 0.333 N 0.993 10 residues pruned to eliminate duplicates Z: 8 5.213 1.731 0.011 0.448 0.857 0.143 O 1.386 8 residues pruned to eliminate duplicates Z: 6 9.200 2.263 0.115 0.625 0.800 0.000 N 1.810 7 residues pruned to eliminate duplicates Z: 7 12.232 2.077 0.200 0.771 1.000 0.667 CB 1.575 6 residues pruned to eliminate duplicates Z: 7 14.494 2.023 0.536 0.743 1.000 0.667 CB 1.531 7 residues pruned to eliminate duplicates Z: 7 14.139 2.003 0.429 0.785 1.000 0.833 CB 1.570 7 residues pruned to eliminate duplicates Z: 7 8.043 1.895 0.474 0.688 0.833 0.833 N 1.188 7 residues pruned to eliminate duplicates Z: 19 13.668 1.800 0.604 0.530 0.889 0.222 CB 1.219 19 residues pruned to eliminate duplicates Z: 13 14.510 1.947 0.443 0.844 1.000 0.667 CB 1.109 13 residues pruned to eliminate duplicates Z: 19 16.939 2.025 0.452 0.645 0.833 0.500 CB 1.424 19 residues pruned to eliminate duplicates Z: 17 17.738 2.021 0.362 0.636 0.875 0.625 CB 1.621 17 residues pruned to eliminate duplicates Z: 14 18.230 2.032 0.872 0.835 0.769 0.692 CB 1.295 14 residues pruned to eliminate duplicates Z: 15 19.527 2.203 0.542 0.646 0.857 0.571 CB 1.564 15 residues pruned to eliminate duplicates Z: 19 15.397 2.015 0.446 0.560 0.778 0.278 CB 1.511 19 residues pruned to eliminate duplicates Z: 14 14.757 2.058 0.463 0.517 0.846 0.462 CB 1.579 14 residues pruned to eliminate duplicates Z: 16 14.196 1.999 0.420 0.513 0.867 0.533 CB 1.470 16 residues pruned to eliminate duplicates Z: 20 14.962 1.954 0.554 0.537 0.842 0.474 CB 1.294 20 residues pruned to eliminate duplicates Z: 19 15.430 2.084 0.527 0.589 0.778 0.500 CB 1.350 19 residues pruned to eliminate duplicates Z: 12 21.968 2.239 0.636 0.652 1.000 0.636 CB 1.569 12 residues pruned to eliminate duplicates Z: 18 14.900 2.021 0.508 0.640 0.882 0.529 CB 1.179 18 residues pruned to eliminate duplicates Z: 16 20.312 2.162 0.584 0.674 0.933 0.733 CB 1.398 16 residues pruned to eliminate duplicates Z: 15 8.308 2.059 0.211 0.450 0.786 0.143 CB 1.193 15 residues pruned to eliminate duplicates Z: 19 16.237 1.994 0.571 0.593 0.889 0.333 CB 1.257 19 residues pruned to eliminate duplicates Z: 17 19.370 2.110 0.565 0.675 0.875 0.625 CB 1.427 17 residues pruned to eliminate duplicates Z: 11 6.688 1.382 0.551 0.712 0.900 0.500 N 0.904 Z: 13 8.885 1.571 0.205 0.819 0.833 0.750 CB 1.233 21 residues pruned to eliminate duplicates Z: 7 6.389 1.546 0.294 0.813 1.000 0.833 CB 0.993 7 residues pruned to eliminate duplicates Z: 6 5.209 1.693 0.461 0.785 0.800 0.200 CB 0.916 6 residues pruned to eliminate duplicates Z: 10 7.609 1.513 0.374 0.773 0.889 0.667 N 1.078 10 residues pruned to eliminate duplicates Z: 6 3.522 1.457 0.297 0.665 0.800 0.600 O 0.895 6 residues pruned to eliminate duplicates Z: 9 6.278 1.856 0.080 0.416 0.875 0.375 CB 1.381 5 residues pruned to eliminate duplicates Z: 7 6.826 1.763 0.352 0.799 1.000 0.667 CB 0.900 9 residues pruned to eliminate duplicates Z: 8 8.093 1.792 0.604 0.564 0.714 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 10 6.030 1.574 0.416 0.516 0.667 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 12 9.934 1.948 0.616 0.458 0.727 0.364 CB 1.366 37 residues pruned to eliminate duplicates Z: 9 7.003 1.582 0.447 0.595 0.750 0.625 O 1.317 8 residues pruned to eliminate duplicates Z: 9 9.969 1.799 0.251 0.854 0.875 0.750 CB 1.322 11 residues pruned to eliminate duplicates Z: 12 7.724 1.651 0.170 0.733 0.818 0.545 CB 1.194 10 residues pruned to eliminate duplicates Z: 13 8.656 1.597 0.260 0.695 0.833 0.750 CB 1.248 13 residues pruned to eliminate duplicates Z: 11 7.063 1.646 0.266 0.546 0.800 0.500 CB 1.280 11 residues pruned to eliminate duplicates Z: 14 7.382 1.699 0.023 0.518 0.846 0.538 CB 1.368 14 residues pruned to eliminate duplicates Z: 10 8.936 1.839 0.077 0.775 0.889 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 9 4.603 1.680 0.517 0.475 0.625 0.375 CB 1.048 Z: 14 12.611 1.713 0.380 0.744 0.846 0.615 CB 1.405 23 residues pruned to eliminate duplicates Z: 8 6.773 1.539 0.338 0.652 0.857 0.286 O 1.259 8 residues pruned to eliminate duplicates Z: 14 12.291 1.772 0.463 0.716 0.769 0.615 CB 1.406 14 residues pruned to eliminate duplicates Z: 8 7.081 1.565 0.458 0.519 0.857 0.286 N 1.342 8 residues pruned to eliminate duplicates Z: 7 4.758 1.535 0.376 0.596 0.667 0.500 N 1.259 7 residues pruned to eliminate duplicates Z: 10 9.134 1.813 0.170 0.673 1.000 0.667 CB 1.224 9 residues pruned to eliminate duplicates Z: 7 6.010 1.550 0.540 0.747 0.833 0.833 CB 0.989 7 residues pruned to eliminate duplicates Z: 8 3.576 1.346 0.489 0.569 0.714 0.714 N 0.884 8 residues pruned to eliminate duplicates Z: 12 9.593 1.676 0.492 0.551 0.909 0.818 N 1.211 12 residues pruned to eliminate duplicates Z: 11 9.699 1.706 0.516 0.588 0.900 0.600 N 1.210 11 residues pruned to eliminate duplicates Z: 11 9.099 1.712 0.379 0.614 0.900 0.700 N 1.215 11 residues pruned to eliminate duplicates Z: 10 7.674 1.695 0.257 0.600 0.889 0.667 CB 1.227 10 residues pruned to eliminate duplicates Z: 9 7.574 1.730 0.225 0.487 1.000 0.500 CB 1.280 9 residues pruned to eliminate duplicates Z: 16 8.313 1.567 0.603 0.457 0.933 0.600 N 0.957 13 residues pruned to eliminate duplicates Z: 7 3.718 1.471 0.189 0.347 0.833 0.667 C 1.230 402 residues left after pruning, divided into chains as follows: A: 8 B: 16 C: 8 D: 10 E: 6 F: 6 G: 6 H: 6 I: 6 J: 7 K: 12 L: 12 M: 14 N: 11 O: 12 P: 16 Q: 8 R: 8 S: 6 T: 12 U: 16 V: 8 W: 8 X: 12 Y: 20 Z: 27 Z: 14 Z: 21 Z: 7 Z: 19 Z: 22 Z: 15 Z: 16 Z: 7 CC for partial structure against native data = 15.46 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.519, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4272 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: 14 19.823 2.143 0.512 0.777 0.846 0.692 CB 1.570 B: 15 21.280 2.023 0.489 0.833 0.929 0.643 CB 1.525 13 residues pruned to eliminate duplicates C: 10 22.460 2.233 0.800 0.852 1.000 0.778 CB 1.378 10 residues pruned to eliminate duplicates D: 16 12.191 1.971 0.296 0.705 0.800 0.600 CB 1.278 16 residues pruned to eliminate duplicates E: 17 16.860 1.914 0.422 0.840 0.875 0.625 CB 1.320 17 residues pruned to eliminate duplicates F: 12 7.618 1.687 0.296 0.741 0.727 0.636 CB 1.164 G: 11 12.554 1.935 0.617 0.726 0.900 0.600 N 1.150 H: 12 6.188 1.814 0.478 0.244 0.727 0.455 N 1.285 I: 8 8.167 2.089 0.280 0.678 0.857 0.714 CB 1.144 J: 12 17.096 1.906 0.388 0.865 1.000 0.636 CB 1.427 K: 10 14.115 2.019 0.388 0.706 0.889 0.556 N 1.567 11 residues pruned to eliminate duplicates L: 11 4.709 1.831 0.369 0.286 0.700 0.400 CB 1.080 11 residues pruned to eliminate duplicates M: 6 2.173 1.967 -0.323 0.469 0.800 0.400 CB 0.940 N: 8 7.279 2.091 -0.038 0.486 0.857 0.714 CB 1.618 O: 6 6.281 1.530 0.497 0.455 1.000 0.400 CB 1.284 P: 10 7.418 1.902 0.571 0.523 0.778 0.444 CB 1.040 10 residues pruned to eliminate duplicates Q: 13 12.470 2.008 0.573 0.835 0.917 0.583 CB 0.932 R: 10 9.848 1.950 0.536 0.446 0.889 0.444 CB 1.303 S: 14 14.580 1.946 0.609 0.684 0.769 0.615 CB 1.418 14 residues pruned to eliminate duplicates T: 9 5.235 1.901 0.354 0.374 0.750 0.250 CB 1.097 U: 8 5.290 1.810 0.299 0.391 0.714 0.429 N 1.336 V: 9 11.651 1.899 0.868 0.904 0.875 0.500 CB 0.945 10 residues pruned to eliminate duplicates W: 6 6.585 1.935 0.433 0.595 0.800 0.400 CB 1.212 X: 6 3.030 2.015 0.007 0.567 0.800 0.600 CB 0.783 Y: 11 9.230 2.109 0.514 0.269 0.800 0.500 CB 1.485 Z: 6 3.405 1.531 0.449 0.569 0.800 0.600 CB 0.802 Z: 8 7.438 2.051 0.060 0.566 0.857 0.714 CB 1.416 Z: 7 4.511 1.819 0.735 0.347 0.667 0.333 CB 1.033 Z: 8 3.308 1.919 0.085 0.493 0.714 0.571 CB 0.847 Z: 12 13.941 1.966 0.336 0.837 1.000 0.636 CB 1.197 Z: 7 13.194 2.017 0.274 0.793 1.000 0.500 CB 1.620 8 residues pruned to eliminate duplicates Z: 7 3.849 1.647 0.557 0.409 0.667 0.333 CB 1.011 Z: 7 8.296 2.326 0.407 0.722 0.833 0.833 CB 1.016 5 residues pruned to eliminate duplicates Z: 13 13.666 1.922 0.518 0.713 0.833 0.500 CB 1.338 Z: 7 7.263 1.765 -0.020 0.727 1.000 0.667 CB 1.397 Z: 9 5.608 1.859 0.091 0.572 0.875 0.375 N 1.041 Z: 11 5.843 1.654 0.361 0.429 0.800 0.400 CB 1.104 11 residues pruned to eliminate duplicates Z: 9 6.761 1.565 0.437 0.689 0.750 0.625 CB 1.192 10 residues pruned to eliminate duplicates Z: 7 6.395 1.525 0.173 0.751 1.000 0.333 O 1.167 Z: 9 6.639 1.847 0.428 0.457 0.750 0.375 CB 1.241 Z: 7 4.459 1.717 0.079 0.800 0.833 0.500 CB 0.907 Z: 9 4.139 1.907 0.212 0.277 0.625 0.250 N 1.304 Z: 9 20.079 2.067 0.759 0.765 0.875 0.750 N 1.764 11 residues pruned to eliminate duplicates Z: 9 8.527 1.551 0.325 0.780 1.000 0.750 N 1.146 Z: 6 3.866 1.421 1.005 0.435 0.600 0.400 CB 1.082 Z: 6 4.027 2.056 0.337 0.650 0.400 0.200 CB 1.424 6 residues pruned to eliminate duplicates Z: 7 5.014 1.976 0.144 0.598 1.000 0.833 CB 0.824 Z: 9 6.809 1.562 0.743 0.347 0.750 0.500 CA 1.393 Z: 10 2.747 1.770 0.446 0.402 0.667 0.333 CB 0.595 Z: 13 4.461 1.845 0.464 0.541 0.833 0.667 CB 0.550 Z: 7 4.670 1.901 0.111 0.448 0.667 0.333 CB 1.429 Z: 6 12.920 2.030 0.612 0.732 1.000 1.000 CB 1.434 Z: 9 15.340 1.810 0.616 0.836 0.875 0.500 N 1.587 9 residues pruned to eliminate duplicates Z: 10 7.003 1.800 0.168 0.508 0.778 0.444 CB 1.417 Z: 9 6.509 1.848 0.107 0.503 0.875 0.375 CB 1.281 Z: 10 9.588 1.977 0.238 0.849 1.000 0.889 CB 0.968 Z: 7 4.449 1.672 -0.184 0.727 0.833 0.500 N 1.301 Z: 13 14.908 1.934 0.455 0.694 0.917 0.583 CB 1.397 14 residues pruned to eliminate duplicates Z: 11 4.516 1.551 0.457 0.250 0.700 0.500 N 1.205 Z: 15 6.528 1.486 0.182 0.696 0.857 0.571 CB 0.969 Z: 9 8.676 2.141 0.262 0.782 0.875 0.875 CB 1.012 Z: 9 5.372 1.554 0.118 0.706 0.875 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 9 13.495 2.191 0.309 0.872 0.875 0.750 CB 1.387 9 residues pruned to eliminate duplicates Z: 8 9.528 2.124 0.364 0.545 0.857 0.571 CB 1.388 8 residues pruned to eliminate duplicates Z: 9 4.022 1.489 0.394 0.236 0.750 0.500 CB 1.242 6 1.519 1.722 -0.306 0.498 0.800 0.400 N 0.712 ? Z: 8 8.013 1.676 0.560 0.634 0.857 0.714 CB 1.192 Z: 9 3.817 1.354 0.615 0.302 0.875 0.500 O 0.879 5 residues pruned to eliminate duplicates Z: 6 10.206 1.677 0.623 0.810 1.000 1.000 O 1.280 Z: 7 4.822 1.726 0.147 0.618 0.833 0.500 CB 1.068 Z: 6 3.694 1.486 0.980 0.400 0.600 0.400 N 1.040 Z: 12 20.385 1.987 0.547 0.783 1.000 0.909 CB 1.559 12 residues pruned to eliminate duplicates Z: 6 2.438 1.972 0.259 0.296 0.800 0.400 CB 0.690 Z: 11 6.581 1.739 0.245 0.339 0.900 0.400 CB 1.273 Z: 7 4.232 1.535 0.245 0.610 0.667 0.333 CB 1.222 7 residues pruned to eliminate duplicates Z: 7 11.694 1.966 0.142 0.810 1.000 0.833 CB 1.623 6 residues pruned to eliminate duplicates Z: 8 9.654 1.573 0.934 0.635 0.857 0.429 CB 1.233 Z: 9 4.769 1.691 0.579 0.186 0.625 0.250 CB 1.473 Z: 6 3.781 1.793 0.764 0.461 0.600 0.600 CB 0.928 Z: 10 7.836 1.732 0.325 0.767 0.889 0.556 CB 1.010 Z: 8 5.603 1.706 0.075 0.750 0.714 0.714 N 1.293 8 residues pruned to eliminate duplicates Z: 7 3.067 1.667 0.241 0.242 0.667 0.500 CB 1.223 Z: 6 4.677 1.921 0.096 0.480 0.800 0.600 CB 1.268 6 residues pruned to eliminate duplicates Z: 10 19.772 1.808 0.801 0.834 1.000 0.778 O 1.518 Z: 11 5.903 1.717 0.606 0.266 0.700 0.300 N 1.262 Z: 13 7.358 1.963 0.552 0.886 0.833 0.750 CB 0.604 13 residues pruned to eliminate duplicates Z: 10 5.928 1.575 0.540 0.636 0.778 0.667 CB 0.923 Z: 12 11.994 1.931 0.651 0.829 0.909 0.545 CB 0.939 10 residues pruned to eliminate duplicates Z: 6 3.872 1.254 0.550 0.790 1.000 0.800 CB 0.691 Z: 6 4.740 1.687 0.147 0.716 0.800 0.400 CB 1.127 6 residues pruned to eliminate duplicates Z: 10 7.251 1.691 0.592 0.495 0.778 0.667 CB 1.159 Z: 8 6.012 1.777 0.305 0.679 0.714 0.571 CB 1.164 Z: 8 4.810 1.775 0.355 0.611 0.714 0.429 CB 0.952 Z: 10 14.805 2.149 0.165 0.833 1.000 0.667 CB 1.479 10 residues pruned to eliminate duplicates Z: 6 5.895 1.704 0.623 0.571 0.800 0.600 CB 1.113 Z: 10 11.079 2.117 0.209 0.825 1.000 0.556 CB 1.089 10 residues pruned to eliminate duplicates Z: 7 3.911 1.972 -0.242 0.630 1.000 0.500 CB 0.946 9 1.968 1.380 0.508 0.183 0.500 0.250 CB 0.979 ? Z: 11 8.068 1.799 0.443 0.457 0.800 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 12 11.562 1.872 0.534 0.792 0.909 0.545 CB 1.034 8 residues pruned to eliminate duplicates Z: 6 4.245 1.130 0.694 0.768 1.000 0.800 N 0.782 Z: 7 3.329 1.860 0.461 0.413 0.500 0.500 CB 1.095 Z: 7 10.787 2.094 0.426 0.610 0.833 0.833 CB 1.594 Z: 7 5.559 2.085 -0.016 0.790 0.833 0.500 CB 1.030 7 residues pruned to eliminate duplicates Z: 8 5.855 1.836 0.431 0.426 0.857 0.571 CB 1.061 Z: 17 6.036 1.674 0.179 0.324 0.750 0.562 N 1.238 9 residues pruned to eliminate duplicates Z: 7 4.289 1.701 0.672 0.251 0.667 0.333 CB 1.229 Z: 7 6.727 1.390 0.764 0.784 0.833 0.667 CB 1.046 Z: 8 3.228 1.984 0.008 0.550 0.714 0.714 CB 0.813 Z: 13 12.567 1.916 0.281 0.654 0.917 0.583 CB 1.397 13 residues pruned to eliminate duplicates Z: 12 11.021 1.674 0.417 0.838 0.909 0.818 CB 1.152 Z: 7 4.729 1.157 0.543 0.700 1.000 0.833 CB 0.901 Z: 10 20.444 2.066 0.572 0.839 1.000 0.778 CB 1.566 9 residues pruned to eliminate duplicates 6 1.895 1.222 0.845 0.390 0.600 0.200 CB 0.704 ? Z: 11 7.675 1.740 0.108 0.657 1.000 0.700 CB 1.088 8 residues pruned to eliminate duplicates Z: 7 2.712 1.455 0.356 0.373 0.667 0.500 CB 0.965 Z: 7 2.494 1.318 0.144 0.831 0.833 0.667 CB 0.609 Z: 12 12.372 2.025 0.196 0.842 1.000 0.909 CB 1.147 12 residues pruned to eliminate duplicates Z: 7 5.159 1.633 0.761 0.404 0.667 0.333 CB 1.216 Z: 7 10.424 1.969 0.335 0.819 0.833 0.500 CB 1.473 Z: 6 3.350 1.617 0.252 0.285 0.800 0.600 N 1.178 Z: 11 4.638 1.653 0.459 0.250 0.800 0.400 CB 1.014 Z: 6 2.528 1.581 0.352 0.319 0.600 0.600 CB 1.077 Z: 6 3.986 1.468 0.812 0.287 0.800 0.400 CB 1.064 Z: 7 3.478 1.601 -0.094 0.707 0.833 0.333 O 0.973 7 residues pruned to eliminate duplicates Z: 11 3.652 1.656 0.413 0.308 0.700 0.200 CB 0.872 7 residues pruned to eliminate duplicates Z: 8 2.729 1.498 0.094 0.373 0.857 0.286 CB 0.841 Z: 6 5.377 1.174 1.175 0.840 1.000 0.600 CA 0.703 6 1.059 1.408 0.275 0.297 0.400 0.400 CB 0.827 ? Z: 6 6.164 1.420 0.846 0.825 1.000 0.800 CB 0.793 6 residues pruned to eliminate duplicates Z: 6 3.896 1.892 -0.272 0.438 1.000 0.200 CB 1.347 5 residues pruned to eliminate duplicates Z: 6 2.432 1.412 0.243 0.578 0.800 0.800 N 0.718 Z: 7 7.901 1.900 0.099 0.669 1.000 0.833 CB 1.321 Z: 6 6.439 1.341 0.976 0.664 0.800 0.600 N 1.167 5 residues pruned to eliminate duplicates Z: 10 5.982 1.741 0.369 0.568 0.778 0.556 CB 1.007 Z: 6 3.137 1.631 0.651 0.423 0.600 0.600 N 0.941 Z: 6 4.827 1.833 0.241 0.458 0.800 0.600 CB 1.239 Z: 16 10.221 1.845 0.453 0.351 0.800 0.467 CB 1.446 18 residues pruned to eliminate duplicates Z: 9 5.122 1.657 0.785 0.377 0.750 0.500 CB 0.931 6 residues pruned to eliminate duplicates Z: 9 2.258 1.439 0.400 0.178 0.625 0.500 CB 0.935 Z: 9 9.730 2.070 -0.028 0.832 1.000 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 7 2.825 1.234 0.745 0.243 0.833 0.333 N 0.865 Z: 8 3.021 1.615 -0.005 0.507 0.714 0.429 CB 0.988 6 residues pruned to eliminate duplicates Z: 7 4.652 1.838 0.852 0.520 0.667 0.667 N 0.820 7 residues pruned to eliminate duplicates 9 1.826 1.608 0.097 0.196 0.500 0.375 N 1.053 ? Z: 8 2.096 1.530 0.218 0.327 0.714 0.286 CB 0.720 Z: 8 5.533 1.773 0.374 0.451 0.714 0.571 CB 1.263 Z: 12 9.527 1.737 0.376 0.587 0.818 0.545 CB 1.352 11 residues pruned to eliminate duplicates Z: 6 7.202 2.182 0.077 0.806 1.000 0.800 CB 1.049 Z: 16 6.765 1.584 0.251 0.434 0.933 0.600 CB 1.011 16 residues pruned to eliminate duplicates Z: 6 4.224 1.814 -0.002 0.654 0.800 0.400 CB 1.130 Z: 19 10.971 1.880 0.451 0.446 0.889 0.667 CB 1.127 24 residues pruned to eliminate duplicates Z: 6 5.477 1.777 0.340 0.834 1.000 1.000 CB 0.771 Z: 6 2.335 1.334 -0.093 0.649 0.800 0.800 CB 0.939 Z: 6 5.354 1.516 0.543 0.404 1.000 0.600 N 1.132 Z: 11 3.674 1.801 0.564 0.220 0.600 0.400 CB 0.955 Z: 7 6.556 1.689 0.776 0.465 0.667 0.500 CB 1.387 Z: 6 4.077 1.417 0.724 0.746 0.800 0.800 O 0.749 Z: 12 3.479 1.545 0.559 0.157 0.727 0.364 CB 0.911 Z: 12 11.287 1.930 0.610 0.866 0.909 0.727 CB 0.882 11 residues pruned to eliminate duplicates Z: 7 4.224 1.917 0.362 0.432 0.667 0.333 CB 1.064 7 residues pruned to eliminate duplicates Z: 12 7.841 1.877 0.492 0.536 0.727 0.636 CB 1.121 8 residues pruned to eliminate duplicates Z: 6 3.977 1.333 0.682 0.406 0.800 0.600 CA 1.094 6 0.641 1.100 0.539 0.295 0.600 0.600 CB 0.355 ? Z: 6 5.569 2.271 -0.027 0.629 1.000 0.800 CB 0.998 6 residues pruned to eliminate duplicates Z: 8 3.650 1.824 0.158 0.439 0.857 0.429 CB 0.811 Z: 6 2.979 1.724 0.199 0.475 1.000 0.400 CB 0.661 Z: 9 10.437 1.819 0.241 0.647 1.000 0.750 CB 1.426 Z: 7 6.015 1.820 0.584 0.849 0.833 0.667 CB 0.758 7 residues pruned to eliminate duplicates Z: 7 5.412 1.578 0.673 0.343 0.833 0.500 CB 1.191 Z: 6 2.159 1.671 0.223 0.374 0.600 0.400 N 0.901 Z: 6 5.921 1.294 0.607 0.812 1.000 0.600 O 0.970 Z: 7 4.631 1.608 0.572 0.351 0.833 0.333 CB 1.055 Z: 12 6.085 1.861 0.148 0.495 0.636 0.364 CB 1.356 13 residues pruned to eliminate duplicates Z: 8 4.697 1.811 0.506 0.457 0.571 0.429 CB 1.191 7 residues pruned to eliminate duplicates Z: 6 3.792 1.676 0.212 0.346 0.800 0.600 CB 1.232 Z: 8 4.184 1.713 0.387 0.384 0.857 0.286 CB 0.878 6 1.931 1.511 -0.192 0.375 0.800 0.600 N 1.011 ? Z: 8 6.670 1.921 0.289 0.573 1.000 0.571 CB 0.949 7 1.975 1.385 1.076 0.247 0.833 0.333 N 0.451 ? Z: 6 4.741 1.774 0.095 0.656 0.800 0.800 N 1.180 Z: 22 9.213 1.801 0.455 0.458 0.857 0.524 CB 0.935 17 residues pruned to eliminate duplicates Z: 6 7.845 1.473 0.970 0.853 1.000 0.800 CB 0.894 Z: 14 23.296 2.079 0.677 0.845 1.000 0.692 CB 1.378 14 residues pruned to eliminate duplicates Z: 11 4.708 1.387 0.573 0.379 0.700 0.300 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 3.782 1.735 0.077 0.388 0.667 0.500 CB 1.396 Z: 8 5.890 1.696 0.403 0.590 0.857 0.714 CB 1.002 Z: 12 5.030 1.695 0.127 0.489 0.909 0.636 CB 0.883 9 residues pruned to eliminate duplicates Z: 6 3.421 1.311 0.590 0.298 1.000 0.600 O 0.920 8 1.839 1.366 0.247 0.077 0.714 0.429 CB 0.990 ? 7 1.785 1.588 0.340 0.243 0.667 0.667 CB 0.691 ? Z: 6 5.476 1.768 -0.043 0.410 1.000 0.600 CB 1.590 6 1.893 1.445 0.187 0.313 0.600 0.600 CB 1.011 ? Z: 7 4.367 1.748 0.279 0.402 0.667 0.333 CB 1.326 Z: 17 6.757 1.677 0.484 0.361 0.750 0.375 CB 1.051 13 residues pruned to eliminate duplicates Z: 7 2.361 1.475 0.203 0.349 0.667 0.667 O 0.960 Z: 6 2.138 1.271 0.214 0.347 0.800 0.600 O 0.915 Z: 10 5.947 1.405 0.685 0.423 0.889 0.556 CB 1.021 10 residues pruned to eliminate duplicates Z: 9 6.465 1.626 0.297 0.557 1.000 0.750 CB 1.025 Z: 7 4.945 1.626 0.534 0.485 0.833 0.500 CB 0.986 7 1.509 1.227 0.725 0.250 0.500 0.333 N 0.777 ? Z: 10 3.944 1.481 0.210 0.344 0.778 0.333 O 1.118 Z: 12 7.293 1.744 0.608 0.603 0.636 0.273 N 1.117 12 residues pruned to eliminate duplicates Z: 7 2.495 1.538 0.053 0.418 0.667 0.167 N 1.027 Z: 11 4.716 1.626 0.280 0.446 0.700 0.300 CB 1.082 10 residues pruned to eliminate duplicates Z: 7 2.456 1.409 0.216 0.356 0.833 0.833 O 0.820 Z: 6 3.250 1.460 0.676 0.439 0.600 0.600 CB 1.055 Z: 7 2.586 1.528 0.201 0.424 0.667 0.500 O 0.934 Z: 7 4.783 1.664 0.478 0.673 1.000 0.333 CB 0.677 Z: 8 7.765 1.791 0.214 0.879 1.000 0.857 CB 0.979 Z: 9 4.298 1.401 0.359 0.648 1.000 0.500 CB 0.696 6 1.342 1.267 0.424 0.100 0.600 0.200 CB 0.924 ? Z: 7 6.264 1.692 0.464 0.711 0.667 0.500 CB 1.279 Z: 6 9.392 1.607 0.762 0.794 1.000 0.800 CB 1.146 Z: 6 4.608 1.630 0.166 0.429 1.000 0.600 CB 1.168 Z: 8 4.398 1.549 0.206 0.421 0.857 0.429 CB 1.127 Z: 13 3.233 1.414 0.199 0.120 0.750 0.333 CB 1.184 Z: 6 3.982 1.297 0.510 0.354 1.000 0.800 N 1.065 Z: 12 5.387 1.674 0.472 0.445 0.909 0.818 CB 0.767 Z: 6 3.125 1.243 0.450 0.463 1.000 0.800 C 0.805 Z: 6 3.517 1.641 0.120 0.290 0.800 0.200 O 1.355 6 1.668 1.648 0.542 0.273 0.600 0.400 CB 0.633 ? Z: 9 3.524 1.760 -0.110 0.339 0.750 0.500 CB 1.264 9 residues pruned to eliminate duplicates 8 1.785 1.524 0.086 0.071 0.857 0.429 N 0.833 ? Z: 9 2.304 1.202 0.572 0.705 1.000 0.750 N 0.358 Z: 6 3.653 1.255 0.375 0.500 1.000 0.800 N 0.947 Z: 8 3.552 1.519 0.383 0.500 0.714 0.429 N 0.895 Z: 6 2.355 1.430 1.129 0.289 0.400 0.400 N 1.097 Z: 7 2.098 1.444 0.088 0.225 0.833 0.333 C 0.903 Using tripeptides from previous cycle as seeds Z: 6 4.097 1.931 0.074 0.259 1.000 0.200 CB 1.165 6 residues pruned to eliminate duplicates Z: 10 5.453 2.010 0.085 0.308 0.889 0.000 CB 1.159 10 residues pruned to eliminate duplicates Z: 10 6.013 1.774 0.485 0.514 0.778 0.556 CB 0.965 10 residues pruned to eliminate duplicates Z: 6 2.076 1.727 -0.179 0.281 0.800 0.600 CB 1.048 4 residues pruned to eliminate duplicates Z: 9 8.292 2.043 0.326 0.340 0.750 0.500 CB 1.718 19 residues pruned to eliminate duplicates Z: 7 8.917 1.732 0.726 0.410 1.000 0.333 O 1.339 Z: 9 8.508 1.939 0.333 0.352 0.875 0.625 CB 1.562 15 residues pruned to eliminate duplicates Z: 6 4.472 1.488 0.413 0.430 1.000 0.400 CB 1.023 Z: 6 5.101 1.658 0.215 0.390 1.000 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 9 9.912 2.061 0.342 0.679 1.000 0.750 CB 1.074 17 residues pruned to eliminate duplicates 6 1.438 1.287 -0.106 0.307 0.800 0.800 CB 0.865 ? Z: 6 8.033 1.668 0.976 0.323 1.000 0.600 CA 1.325 Z: 8 7.423 1.628 0.526 0.447 0.857 0.286 CA 1.391 8 residues pruned to eliminate duplicates Z: 6 5.121 1.670 0.267 0.560 0.800 0.000 N 1.276 6 residues pruned to eliminate duplicates Z: 8 6.468 1.893 0.307 0.408 0.714 0.143 N 1.523 8 residues pruned to eliminate duplicates Z: 10 8.102 1.827 0.531 0.378 0.778 0.111 N 1.413 22 residues pruned to eliminate duplicates Z: 7 5.233 1.706 0.413 0.618 0.833 0.167 N 0.951 7 residues pruned to eliminate duplicates Z: 8 11.587 1.904 0.632 0.755 0.857 0.286 N 1.311 10 residues pruned to eliminate duplicates Z: 6 7.369 1.603 0.663 0.531 0.800 0.200 CB 1.498 Z: 6 3.786 1.316 0.260 0.592 1.000 0.200 O 0.935 Z: 7 7.888 1.720 0.335 0.767 1.000 0.500 CB 1.107 6 residues pruned to eliminate duplicates Z: 6 6.725 1.647 0.269 0.782 1.000 0.600 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 6.193 1.697 0.098 0.814 1.000 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 7 8.786 1.813 0.220 0.647 1.000 0.667 CB 1.414 5 residues pruned to eliminate duplicates Z: 7 8.196 1.684 0.342 0.754 1.000 0.833 N 1.180 7 residues pruned to eliminate duplicates Z: 7 10.359 1.861 0.448 0.644 1.000 0.667 CB 1.372 7 residues pruned to eliminate duplicates Z: 7 5.842 1.761 0.070 0.570 1.000 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 8 2.203 1.793 -0.132 0.254 0.714 0.286 CB 0.993 Z: 7 8.418 1.719 0.417 0.737 0.833 0.167 CB 1.369 Z: 7 4.206 1.778 0.323 0.483 0.667 0.000 CB 1.113 7 residues pruned to eliminate duplicates Z: 10 4.365 1.724 0.374 0.433 0.667 0.000 N 0.987 10 residues pruned to eliminate duplicates Z: 12 5.911 1.639 0.392 0.348 0.818 0.091 CB 1.126 12 residues pruned to eliminate duplicates Z: 12 9.146 1.697 0.447 0.473 0.909 0.364 CB 1.270 6 residues pruned to eliminate duplicates Z: 6 6.013 1.694 0.228 0.720 0.800 0.800 CB 1.325 6 residues pruned to eliminate duplicates Z: 8 5.378 1.753 0.459 0.387 0.857 0.429 CB 1.046 8 residues pruned to eliminate duplicates Z: 10 3.082 1.469 0.276 0.295 0.778 0.444 N 0.886 10 residues pruned to eliminate duplicates Z: 8 3.435 1.687 0.364 0.394 0.571 0.286 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 4.056 1.512 0.436 0.408 0.800 0.600 O 1.149 6 residues pruned to eliminate duplicates Z: 12 3.065 1.487 0.281 0.102 0.727 0.364 CB 1.109 Z: 8 8.385 1.827 0.535 0.444 0.857 0.714 CB 1.396 19 residues pruned to eliminate duplicates Z: 8 8.854 1.680 0.447 0.741 1.000 0.571 CB 1.110 Z: 7 5.794 1.741 0.418 0.645 1.000 0.500 CB 0.837 7 residues pruned to eliminate duplicates Z: 6 8.755 1.656 0.819 0.763 1.000 0.400 CB 1.029 7 residues pruned to eliminate duplicates Z: 7 4.714 1.640 0.577 0.622 0.833 0.333 CB 0.796 7 residues pruned to eliminate duplicates Z: 7 6.829 1.772 0.039 0.689 0.833 0.333 CB 1.528 Z: 9 5.941 1.689 0.328 0.497 0.750 0.625 CB 1.252 7 residues pruned to eliminate duplicates Z: 6 9.311 1.883 0.500 0.778 0.800 0.800 CB 1.442 15 residues pruned to eliminate duplicates Z: 7 13.245 1.766 0.823 0.823 1.000 0.667 O 1.270 6 residues pruned to eliminate duplicates Z: 6 6.000 1.511 0.500 0.749 0.800 0.800 CA 1.185 Z: 6 6.208 1.538 0.060 0.816 1.000 0.400 O 1.295 6 residues pruned to eliminate duplicates Z: 8 3.755 1.228 0.318 0.691 1.000 0.429 N 0.736 8 residues pruned to eliminate duplicates Z: 11 13.490 1.977 0.371 0.650 0.900 0.300 N 1.520 9 residues pruned to eliminate duplicates Z: 10 22.358 2.217 0.494 0.844 1.000 0.778 N 1.675 11 residues pruned to eliminate duplicates Z: 12 16.180 2.023 0.420 0.691 0.909 0.545 CB 1.568 12 residues pruned to eliminate duplicates Z: 13 16.567 2.020 0.382 0.723 1.000 0.750 CB 1.400 11 residues pruned to eliminate duplicates Z: 10 27.292 2.154 0.868 0.843 1.000 0.556 CB 1.684 11 residues pruned to eliminate duplicates Z: 11 17.266 2.020 0.623 0.837 0.800 0.600 N 1.557 11 residues pruned to eliminate duplicates Z: 7 18.348 2.268 0.865 0.602 1.000 0.667 CB 1.607 7 residues pruned to eliminate duplicates Z: 6 8.040 1.994 0.960 0.503 1.000 0.600 CB 0.918 6 residues pruned to eliminate duplicates Z: 7 5.837 2.101 0.416 0.406 0.667 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 14 9.592 1.775 0.522 0.598 0.769 0.462 CB 1.166 14 residues pruned to eliminate duplicates Z: 7 4.001 2.125 0.300 0.148 0.667 0.167 CB 1.367 Z: 13 15.897 2.098 0.581 0.590 0.833 0.500 CB 1.523 15 residues pruned to eliminate duplicates Z: 14 16.106 1.879 0.438 0.680 0.923 0.692 CB 1.518 14 residues pruned to eliminate duplicates Z: 13 14.320 2.052 0.427 0.560 0.917 0.500 CB 1.453 13 residues pruned to eliminate duplicates Z: 10 9.288 1.948 0.585 0.491 0.778 0.556 N 1.302 10 residues pruned to eliminate duplicates Z: 13 14.646 2.082 0.427 0.584 0.917 0.333 CB 1.433 13 residues pruned to eliminate duplicates Z: 10 12.009 2.065 0.596 0.653 0.889 0.444 N 1.185 10 residues pruned to eliminate duplicates Z: 12 18.769 2.120 0.665 0.742 0.909 0.545 CB 1.419 13 residues pruned to eliminate duplicates Z: 11 17.340 2.021 0.389 0.784 0.900 0.900 CB 1.691 16 residues pruned to eliminate duplicates Z: 12 19.646 1.907 0.791 0.852 0.909 0.727 CB 1.411 11 residues pruned to eliminate duplicates Z: 11 20.052 1.971 0.664 0.868 0.900 0.800 N 1.571 11 residues pruned to eliminate duplicates Z: 13 13.562 1.912 0.697 0.639 0.833 0.500 N 1.271 13 residues pruned to eliminate duplicates Z: 12 13.135 1.923 0.640 0.766 0.909 0.636 N 1.091 12 residues pruned to eliminate duplicates Z: 13 3.923 1.884 -0.093 0.271 0.750 0.333 CB 1.146 13 residues pruned to eliminate duplicates Z: 9 4.467 1.841 0.347 0.503 0.625 0.375 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 4.729 1.830 0.222 0.460 1.000 0.400 CB 0.986 Z: 8 8.342 1.727 0.751 0.594 0.857 0.429 CB 1.112 Z: 10 9.428 1.527 0.594 0.753 0.889 0.444 CB 1.159 9 residues pruned to eliminate duplicates Z: 6 6.064 1.655 0.395 0.618 1.000 0.200 CB 1.050 7 residues pruned to eliminate duplicates Z: 7 7.241 1.585 0.578 0.659 1.000 0.167 CB 1.019 19 residues pruned to eliminate duplicates Z: 6 5.233 1.556 0.224 0.673 1.000 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 8 4.948 1.628 0.309 0.609 0.857 0.286 CB 0.923 7 residues pruned to eliminate duplicates Z: 7 11.095 1.845 0.414 0.844 0.833 0.833 O 1.551 6 residues pruned to eliminate duplicates Z: 10 10.369 1.783 0.379 0.730 0.889 0.667 O 1.286 10 residues pruned to eliminate duplicates Z: 9 12.377 1.916 0.515 0.567 0.875 0.875 O 1.615 7 residues pruned to eliminate duplicates Z: 6 17.321 1.952 0.995 0.839 1.000 0.800 N 1.485 12 residues pruned to eliminate duplicates Z: 8 13.806 1.929 0.490 0.801 1.000 0.714 CB 1.395 8 residues pruned to eliminate duplicates Z: 11 13.224 1.733 0.732 0.651 0.900 0.600 CB 1.345 10 residues pruned to eliminate duplicates Z: 10 17.661 1.822 0.707 0.845 1.000 0.778 CB 1.407 10 residues pruned to eliminate duplicates Z: 10 15.098 1.861 0.480 0.804 1.000 0.778 CB 1.402 10 residues pruned to eliminate duplicates Z: 14 13.520 1.751 0.287 0.729 1.000 0.923 CB 1.354 11 residues pruned to eliminate duplicates Z: 13 15.099 1.801 0.474 0.816 0.917 0.750 CB 1.362 13 residues pruned to eliminate duplicates Z: 14 15.537 2.051 0.325 0.681 1.000 0.538 CB 1.343 24 residues pruned to eliminate duplicates Z: 15 13.558 1.854 0.660 0.708 0.929 0.571 CB 1.050 15 residues pruned to eliminate duplicates Z: 16 7.643 1.975 0.021 0.379 0.800 0.467 CB 1.392 Z: 13 8.694 2.111 0.067 0.509 0.750 0.333 CB 1.472 13 residues pruned to eliminate duplicates Z: 21 18.625 2.052 0.355 0.663 0.900 0.300 CB 1.431 29 residues pruned to eliminate duplicates Z: 12 14.130 1.924 0.547 0.665 0.909 0.455 CB 1.351 12 residues pruned to eliminate duplicates Z: 11 9.631 1.809 0.664 0.605 0.700 0.600 CB 1.307 11 residues pruned to eliminate duplicates Z: 12 18.388 1.868 0.633 0.784 1.000 0.545 CB 1.416 12 residues pruned to eliminate duplicates Z: 21 20.499 2.013 0.611 0.587 0.850 0.450 CB 1.530 29 residues pruned to eliminate duplicates Z: 11 13.305 1.958 0.536 0.792 1.000 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 7 7.871 1.913 0.150 0.733 0.833 0.333 CB 1.421 7 residues pruned to eliminate duplicates Z: 8 7.223 1.953 0.546 0.680 0.714 0.571 N 1.073 8 residues pruned to eliminate duplicates Z: 20 9.869 1.863 0.144 0.488 0.789 0.368 CB 1.363 15 residues pruned to eliminate duplicates Z: 11 14.701 1.963 0.212 0.780 0.900 0.800 N 1.695 10 residues pruned to eliminate duplicates Z: 10 16.607 1.982 0.625 0.765 0.889 0.778 N 1.528 15 residues pruned to eliminate duplicates Z: 15 17.363 1.802 0.564 0.775 1.000 0.500 N 1.292 11 residues pruned to eliminate duplicates Z: 7 9.198 1.910 0.606 0.694 0.833 0.500 N 1.231 7 residues pruned to eliminate duplicates Z: 22 11.183 1.766 0.525 0.369 0.857 0.381 CB 1.216 14 residues pruned to eliminate duplicates Z: 8 13.893 2.147 0.744 0.809 0.857 0.429 N 1.250 8 residues pruned to eliminate duplicates Z: 16 7.119 1.844 0.301 0.238 0.733 0.400 CB 1.416 16 residues pruned to eliminate duplicates Z: 10 15.413 2.088 0.664 0.530 0.889 0.444 N 1.615 10 residues pruned to eliminate duplicates Z: 17 7.935 1.754 0.341 0.312 0.812 0.312 N 1.279 17 residues pruned to eliminate duplicates Z: 11 14.052 2.059 0.674 0.578 0.900 0.400 N 1.329 11 residues pruned to eliminate duplicates Z: 14 11.229 1.847 0.458 0.649 0.769 0.231 N 1.308 14 residues pruned to eliminate duplicates Z: 22 17.135 1.882 0.624 0.495 0.857 0.333 CB 1.434 25 residues pruned to eliminate duplicates Z: 10 6.270 1.572 0.395 0.590 0.778 0.222 CB 1.124 10 residues pruned to eliminate duplicates Z: 24 14.648 1.819 0.636 0.398 0.870 0.348 CB 1.314 24 residues pruned to eliminate duplicates Z: 9 7.571 1.839 0.408 0.447 1.000 0.375 CB 1.092 9 residues pruned to eliminate duplicates Z: 6 9.898 2.179 0.449 0.559 1.000 0.600 CB 1.323 6 residues pruned to eliminate duplicates Z: 8 6.756 1.721 0.414 0.556 0.857 0.571 CB 1.159 8 residues pruned to eliminate duplicates Z: 27 16.080 1.845 0.534 0.464 0.846 0.423 CB 1.367 29 residues pruned to eliminate duplicates Z: 11 11.592 1.846 0.419 0.704 0.900 0.600 CB 1.291 11 residues pruned to eliminate duplicates Z: 12 7.024 1.655 0.391 0.430 0.818 0.364 CB 1.209 12 residues pruned to eliminate duplicates Z: 12 6.666 1.570 0.269 0.692 1.000 0.364 CB 0.846 10 residues pruned to eliminate duplicates Z: 11 9.331 1.724 0.494 0.646 0.800 0.200 CB 1.250 11 residues pruned to eliminate duplicates Z: 10 7.616 1.691 0.663 0.551 0.778 0.111 CB 1.105 10 residues pruned to eliminate duplicates Z: 11 10.423 1.614 0.535 0.672 1.000 0.200 CB 1.135 11 residues pruned to eliminate duplicates Z: 11 9.414 1.633 0.318 0.750 1.000 0.500 CB 1.106 11 residues pruned to eliminate duplicates Z: 8 5.847 1.787 0.295 0.783 0.857 0.714 CB 0.868 8 residues pruned to eliminate duplicates Z: 11 5.108 1.765 0.188 0.598 0.700 0.300 CB 1.002 11 residues pruned to eliminate duplicates Z: 8 6.230 1.833 0.358 0.695 0.857 0.000 CB 0.924 8 residues pruned to eliminate duplicates Z: 9 2.593 1.755 0.250 0.374 0.625 0.375 CB 0.765 9 residues pruned to eliminate duplicates Z: 8 4.537 1.860 0.298 0.505 0.714 0.714 CB 0.990 8 residues pruned to eliminate duplicates Z: 10 10.679 1.769 0.410 0.654 1.000 0.444 CB 1.236 9 residues pruned to eliminate duplicates Z: 8 9.646 1.629 0.450 0.836 1.000 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 12 8.703 1.722 0.458 0.501 0.909 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 9 10.288 1.667 0.538 0.645 1.000 0.375 CB 1.239 9 residues pruned to eliminate duplicates Z: 9 9.947 1.679 0.721 0.584 0.875 0.250 CB 1.284 9 residues pruned to eliminate duplicates Z: 10 10.076 1.772 0.548 0.621 0.889 0.444 CB 1.229 10 residues pruned to eliminate duplicates Z: 9 9.436 1.632 0.487 0.660 1.000 0.375 CB 1.185 9 residues pruned to eliminate duplicates Z: 18 7.620 1.830 0.357 0.335 0.765 0.353 CB 1.166 18 residues pruned to eliminate duplicates Z: 13 8.509 1.713 0.620 0.430 0.833 0.417 CB 1.142 13 residues pruned to eliminate duplicates Z: 11 4.236 1.784 0.210 0.433 0.700 0.200 CB 0.950 11 residues pruned to eliminate duplicates Z: 10 4.580 1.933 0.247 0.380 0.667 0.444 CB 1.080 10 residues pruned to eliminate duplicates Z: 19 8.740 1.822 0.334 0.448 0.889 0.444 CB 1.006 19 residues pruned to eliminate duplicates Z: 10 3.683 1.981 0.062 0.405 0.667 0.556 CB 0.966 10 residues pruned to eliminate duplicates Z: 9 5.145 2.038 0.154 0.327 0.875 0.500 CB 1.069 10 residues pruned to eliminate duplicates Z: 6 3.012 1.937 0.095 0.201 0.800 0.600 CA 1.133 6 residues pruned to eliminate duplicates Z: 9 5.674 2.091 0.224 0.309 0.750 0.625 CB 1.291 9 residues pruned to eliminate duplicates Z: 9 5.776 2.047 0.194 0.442 0.750 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 9 7.305 2.118 0.210 0.378 0.875 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 7 11.526 1.966 0.571 0.725 1.000 0.500 CB 1.243 7 residues pruned to eliminate duplicates Z: 7 8.603 2.003 0.314 0.505 0.833 0.500 CB 1.595 7 residues pruned to eliminate duplicates Z: 8 10.166 1.773 0.459 0.789 0.857 0.857 CB 1.344 8 residues pruned to eliminate duplicates Z: 9 5.826 1.581 0.462 0.541 0.750 0.375 CB 1.141 9 residues pruned to eliminate duplicates Z: 13 24.410 2.206 0.603 0.775 1.000 0.833 CB 1.563 14 residues pruned to eliminate duplicates Z: 15 20.307 2.015 0.476 0.873 1.000 0.857 CB 1.329 15 residues pruned to eliminate duplicates Z: 22 14.290 2.015 0.443 0.565 0.810 0.571 CB 1.244 22 residues pruned to eliminate duplicates Z: 19 18.784 2.060 0.537 0.637 0.944 0.722 CB 1.302 19 residues pruned to eliminate duplicates Z: 11 16.153 2.209 0.686 0.613 0.800 0.700 CB 1.540 11 residues pruned to eliminate duplicates Z: 14 19.624 2.130 0.556 0.688 0.923 0.692 CB 1.499 14 residues pruned to eliminate duplicates Z: 12 15.987 2.221 0.468 0.630 0.909 0.727 CB 1.440 12 residues pruned to eliminate duplicates Z: 20 12.365 1.994 0.482 0.483 0.789 0.474 CB 1.237 29 residues pruned to eliminate duplicates Z: 18 9.575 1.980 0.412 0.513 0.706 0.588 CB 1.161 18 residues pruned to eliminate duplicates Z: 26 16.161 1.963 0.649 0.529 0.800 0.520 CB 1.212 26 residues pruned to eliminate duplicates Z: 14 14.413 2.138 0.491 0.679 0.923 0.308 CB 1.152 14 residues pruned to eliminate duplicates Z: 18 13.797 2.047 0.507 0.538 0.824 0.647 CB 1.270 18 residues pruned to eliminate duplicates Z: 17 18.827 2.099 0.512 0.634 0.938 0.750 CB 1.395 17 residues pruned to eliminate duplicates Z: 23 17.336 1.918 0.642 0.589 0.864 0.500 CB 1.247 23 residues pruned to eliminate duplicates Z: 24 11.154 1.868 0.437 0.356 0.870 0.565 CB 1.164 24 residues pruned to eliminate duplicates Z: 16 19.058 2.097 0.645 0.625 0.933 0.667 CB 1.359 16 residues pruned to eliminate duplicates Z: 15 11.669 1.999 0.599 0.511 0.857 0.500 CB 1.126 15 residues pruned to eliminate duplicates Z: 8 7.882 1.507 0.314 0.734 1.000 0.714 CA 1.220 Z: 10 6.516 1.608 0.055 0.781 1.000 0.778 CB 0.999 19 residues pruned to eliminate duplicates Z: 14 6.638 1.538 0.273 0.748 0.846 0.692 CB 0.890 12 residues pruned to eliminate duplicates Z: 15 7.824 1.586 0.203 0.689 0.786 0.500 CB 1.173 15 residues pruned to eliminate duplicates Z: 9 5.421 1.808 0.220 0.508 0.625 0.250 N 1.379 Z: 6 6.531 1.713 0.478 0.647 0.800 0.600 O 1.257 15 residues pruned to eliminate duplicates Z: 12 7.532 1.811 0.324 0.458 0.727 0.364 CB 1.359 16 residues pruned to eliminate duplicates Z: 9 5.262 1.778 0.214 0.647 0.625 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 12 9.825 1.889 0.190 0.568 0.818 0.545 CB 1.508 20 residues pruned to eliminate duplicates Z: 6 7.501 1.805 0.939 0.329 0.800 0.800 CB 1.446 6 residues pruned to eliminate duplicates Z: 13 9.390 1.938 0.432 0.391 0.750 0.333 CB 1.461 13 residues pruned to eliminate duplicates Z: 9 8.583 1.873 0.315 0.476 0.875 0.625 N 1.443 9 residues pruned to eliminate duplicates Z: 12 12.325 1.969 0.358 0.544 0.909 0.545 CB 1.464 10 residues pruned to eliminate duplicates Z: 7 4.424 1.607 0.367 0.512 0.833 0.500 CB 0.975 Z: 11 10.582 1.773 0.264 0.784 0.900 0.600 CB 1.292 14 residues pruned to eliminate duplicates Z: 8 9.356 1.802 0.368 0.653 0.857 0.429 CB 1.452 8 residues pruned to eliminate duplicates Z: 8 4.200 1.730 0.358 0.638 0.571 0.429 CB 1.039 8 residues pruned to eliminate duplicates Z: 7 6.599 1.847 -0.028 0.618 1.000 0.500 CB 1.342 7 residues pruned to eliminate duplicates Z: 14 13.561 1.790 0.309 0.734 0.923 0.538 CB 1.409 17 residues pruned to eliminate duplicates Z: 12 11.702 1.735 0.141 0.793 1.000 0.545 CB 1.379 12 residues pruned to eliminate duplicates Z: 8 8.652 1.777 0.269 0.719 0.857 0.571 CB 1.388 8 residues pruned to eliminate duplicates Z: 11 4.927 1.651 0.198 0.396 0.700 0.200 N 1.256 10 residues pruned to eliminate duplicates Z: 7 6.748 1.777 0.415 0.615 0.833 0.667 CB 1.180 7 residues pruned to eliminate duplicates Z: 8 6.805 1.740 0.306 0.605 0.714 0.429 N 1.434 8 residues pruned to eliminate duplicates Z: 9 6.255 1.635 0.072 0.617 0.875 0.750 CB 1.291 9 residues pruned to eliminate duplicates Z: 10 5.956 1.838 0.467 0.479 0.556 0.333 CB 1.354 10 residues pruned to eliminate duplicates Z: 10 10.153 1.724 0.423 0.631 1.000 0.333 CB 1.220 9 residues pruned to eliminate duplicates Z: 6 7.846 1.670 0.579 0.726 0.800 0.600 CA 1.356 6 residues pruned to eliminate duplicates Z: 6 6.415 1.539 0.544 0.713 0.800 0.600 CA 1.244 6 residues pruned to eliminate duplicates Z: 11 7.768 1.759 0.263 0.502 0.900 0.700 CB 1.226 11 residues pruned to eliminate duplicates Z: 7 3.261 1.417 0.210 0.350 0.833 0.667 O 1.096 Z: 7 5.051 1.379 0.854 0.342 1.000 0.333 N 0.957 411 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 8 D: 10 E: 6 F: 8 G: 11 H: 7 I: 6 J: 8 K: 13 L: 8 M: 10 N: 6 O: 6 P: 11 Q: 9 R: 14 S: 14 T: 7 U: 8 V: 6 W: 13 X: 12 Y: 12 Z: 13 Z: 22 Z: 31 Z: 12 Z: 20 Z: 7 Z: 27 Z: 22 Z: 15 Z: 14 CC for partial structure against native data = 16.51 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.501, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4279 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 908 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 22.685 1.964 0.759 0.776 1.000 0.667 CB 1.328 B: 15 23.967 2.031 0.794 0.830 1.000 0.714 CB 1.322 15 residues pruned to eliminate duplicates C: 15 15.095 1.942 0.406 0.770 0.929 0.571 CB 1.253 15 residues pruned to eliminate duplicates D: 13 9.873 1.810 0.241 0.609 0.917 0.667 CB 1.248 E: 12 20.014 2.132 0.523 0.851 0.909 0.727 CB 1.513 F: 6 2.869 1.807 0.294 0.659 0.800 0.600 CB 0.592 G: 10 24.613 2.247 0.532 0.895 1.000 0.778 CB 1.710 10 residues pruned to eliminate duplicates H: 9 5.379 1.918 0.034 0.516 0.750 0.625 CB 1.259 I: 14 14.920 1.931 0.525 0.652 1.000 0.308 CB 1.220 J: 10 15.002 2.104 0.995 0.818 0.778 0.667 CB 1.163 10 residues pruned to eliminate duplicates K: 15 11.068 1.851 0.382 0.678 0.857 0.714 CB 1.146 15 residues pruned to eliminate duplicates L: 7 3.874 1.930 0.335 0.623 0.667 0.667 CB 0.820 M: 15 8.871 1.743 0.588 0.496 0.857 0.429 CB 1.003 N: 15 21.820 1.917 0.541 0.842 1.000 0.786 CB 1.471 15 residues pruned to eliminate duplicates O: 11 9.222 1.989 0.523 0.506 0.700 0.600 CB 1.368 P: 9 4.991 1.879 -0.058 0.500 0.875 0.625 N 1.139 9 residues pruned to eliminate duplicates Q: 13 22.510 1.981 0.631 0.909 1.000 0.917 CB 1.428 12 residues pruned to eliminate duplicates R: 6 5.626 2.212 0.313 0.793 1.000 1.000 CB 0.670 7 residues pruned to eliminate duplicates S: 14 10.403 1.873 0.132 0.706 1.000 0.538 CB 1.130 13 residues pruned to eliminate duplicates T: 16 11.424 1.952 0.522 0.901 1.000 0.867 CB 0.709 U: 6 6.572 1.628 0.547 0.725 0.800 0.600 O 1.191 V: 7 6.765 1.861 0.409 0.656 0.833 0.500 CB 1.093 W: 12 4.781 1.904 0.005 0.418 0.818 0.455 CB 1.003 6 1.099 1.071 0.702 0.728 1.000 0.800 CB 0.220 ? X: 8 5.228 2.042 0.272 0.599 0.857 0.571 CB 0.808 Y: 6 2.794 1.819 0.326 0.586 0.800 0.400 CB 0.596 Z: 11 2.624 1.877 0.683 0.210 0.600 0.400 CB 0.617 Z: 8 7.672 1.929 0.335 0.445 1.000 0.429 CB 1.192 11 residues pruned to eliminate duplicates Z: 9 10.525 2.072 0.131 0.868 0.875 0.625 CB 1.327 Z: 8 10.918 1.724 0.459 0.828 0.857 0.714 N 1.440 Z: 10 10.570 1.934 0.447 0.447 1.000 0.444 CB 1.329 6 residues pruned to eliminate duplicates Z: 9 13.174 2.085 0.530 0.746 0.875 0.500 N 1.340 Z: 8 9.846 1.569 0.284 0.861 1.000 0.714 O 1.357 Z: 16 9.282 1.700 0.564 0.796 0.800 0.667 CB 0.869 Z: 7 5.785 1.971 -0.155 0.604 0.833 0.500 CB 1.540 Z: 10 5.586 1.890 0.343 0.349 0.778 0.333 CB 1.111 Z: 8 5.559 1.817 0.100 0.603 0.714 0.714 O 1.335 7 residues pruned to eliminate duplicates Z: 9 6.777 1.847 0.184 0.601 0.875 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 7 7.211 1.776 0.088 0.855 1.000 0.833 CB 1.125 8 residues pruned to eliminate duplicates Z: 8 4.514 1.970 0.142 0.318 0.714 0.286 CB 1.297 Z: 12 5.152 1.851 0.077 0.426 0.727 0.364 CB 1.157 10 residues pruned to eliminate duplicates Z: 7 8.491 1.897 0.072 0.843 0.833 0.833 CB 1.524 Z: 6 5.216 1.862 -0.130 0.780 1.000 0.800 CB 1.125 Z: 13 10.795 1.676 0.313 0.811 0.917 0.833 CB 1.179 7 residues pruned to eliminate duplicates Z: 9 3.930 1.732 -0.006 0.448 0.625 0.375 CB 1.362 Z: 7 6.261 1.976 0.162 0.687 1.000 0.667 CB 0.938 Z: 12 9.040 1.909 0.286 0.569 0.909 0.545 CB 1.143 Z: 10 5.991 1.834 0.403 0.188 0.778 0.333 CB 1.450 Z: 15 11.336 1.831 0.375 0.623 0.857 0.429 CB 1.250 15 residues pruned to eliminate duplicates Z: 9 3.522 1.747 0.268 0.361 0.750 0.375 CB 0.871 Z: 13 7.812 1.748 0.534 0.386 0.667 0.333 CB 1.425 13 residues pruned to eliminate duplicates Z: 8 11.701 2.129 0.933 0.799 0.857 0.714 CB 0.965 Z: 10 6.981 1.947 0.096 0.531 0.778 0.667 CB 1.359 Z: 7 5.811 1.610 0.431 0.408 1.000 0.500 N 1.134 Z: 12 6.567 1.876 0.395 0.336 0.818 0.545 CB 1.107 10 residues pruned to eliminate duplicates Z: 13 8.362 1.785 0.499 0.544 0.750 0.583 CB 1.153 15 residues pruned to eliminate duplicates Z: 7 6.237 2.263 -0.135 0.837 1.000 1.000 CB 0.973 6 residues pruned to eliminate duplicates Z: 13 24.967 1.924 0.791 0.824 1.000 0.583 CB 1.580 9 residues pruned to eliminate duplicates Z: 6 4.218 1.894 0.635 0.439 0.600 0.200 N 1.081 Z: 6 5.535 1.810 0.138 0.783 1.000 0.800 CB 0.937 Z: 8 7.318 1.656 0.101 0.863 1.000 1.000 O 1.114 Z: 6 2.260 1.915 -0.019 0.228 0.600 0.400 CB 1.232 Z: 15 7.669 1.725 0.629 0.503 0.643 0.571 CB 1.131 12 residues pruned to eliminate duplicates Z: 6 6.826 1.492 0.815 0.470 1.000 0.400 CB 1.161 Z: 6 4.142 1.959 0.354 0.616 0.800 0.800 CB 0.782 Z: 13 16.157 2.029 0.388 0.752 0.833 0.583 CB 1.587 5 residues pruned to eliminate duplicates Z: 8 6.361 1.741 0.638 0.392 0.714 0.286 N 1.322 6 residues pruned to eliminate duplicates Z: 10 11.432 1.975 0.426 0.783 1.000 0.889 CB 1.054 12 residues pruned to eliminate duplicates Z: 9 6.595 1.792 0.545 0.456 0.750 0.375 CB 1.175 9 residues pruned to eliminate duplicates Z: 6 2.287 1.321 0.433 0.490 0.800 0.600 N 0.682 Z: 12 17.557 2.039 0.610 0.706 0.909 0.455 CB 1.471 15 residues pruned to eliminate duplicates Z: 8 3.555 1.607 0.126 0.400 0.857 0.429 CB 0.963 5 residues pruned to eliminate duplicates Z: 9 9.563 2.035 0.303 0.872 0.875 0.625 CB 1.062 8 residues pruned to eliminate duplicates Z: 6 3.573 2.106 -0.088 0.555 1.000 0.800 CB 0.789 6 residues pruned to eliminate duplicates 8 1.901 1.364 0.485 0.207 0.571 0.286 CB 0.878 ? 6 1.851 1.875 0.174 0.323 0.400 0.400 CB 1.142 ? Z: 10 12.876 1.901 0.542 0.564 1.000 0.444 N 1.376 13 residues pruned to eliminate duplicates Z: 10 3.688 1.883 0.157 0.215 0.667 0.222 CB 1.183 10 residues pruned to eliminate duplicates Z: 6 3.506 1.533 0.637 0.262 0.800 0.800 CB 1.025 Z: 6 3.051 1.836 0.232 0.297 0.600 0.400 N 1.262 Z: 16 5.153 1.702 0.335 0.306 0.733 0.467 CB 0.990 Z: 9 6.333 1.885 0.420 0.634 1.000 0.750 CB 0.737 7 residues pruned to eliminate duplicates Z: 8 5.179 1.551 0.615 0.600 0.857 0.429 CB 0.829 Z: 10 6.724 1.880 0.300 0.414 0.889 0.556 CB 1.129 Z: 11 14.860 1.856 0.573 0.846 0.900 0.600 N 1.329 13 residues pruned to eliminate duplicates Z: 9 2.125 1.415 0.504 0.183 0.500 0.250 N 1.034 Z: 6 3.489 1.942 -0.145 0.408 0.800 0.200 N 1.293 Z: 6 8.257 1.952 0.301 0.819 1.000 1.000 CB 1.102 6 residues pruned to eliminate duplicates Z: 6 4.629 1.688 0.382 0.631 0.800 0.600 CB 0.981 Z: 13 10.054 1.865 0.172 0.747 0.833 0.833 CB 1.278 13 residues pruned to eliminate duplicates Z: 24 15.441 2.069 0.449 0.546 0.957 0.609 CB 1.074 12 residues pruned to eliminate duplicates Z: 12 6.717 1.839 0.475 0.311 0.727 0.545 CB 1.267 12 residues pruned to eliminate duplicates Z: 10 13.171 2.054 0.371 0.798 0.889 0.556 CB 1.351 11 residues pruned to eliminate duplicates Z: 12 8.703 1.754 0.293 0.824 0.909 0.727 CB 0.962 13 residues pruned to eliminate duplicates Z: 12 7.913 1.887 0.392 0.479 0.727 0.455 CB 1.275 12 residues pruned to eliminate duplicates Z: 14 11.863 1.933 0.176 0.761 1.000 0.692 CB 1.148 13 residues pruned to eliminate duplicates Z: 7 4.867 1.701 0.253 0.461 0.667 0.500 CB 1.456 Z: 15 4.051 1.610 0.060 0.269 0.714 0.357 CB 1.156 Z: 7 3.712 2.019 -0.028 0.448 0.833 0.500 CB 0.978 7 residues pruned to eliminate duplicates Z: 9 3.353 1.468 0.417 0.289 0.750 0.250 CB 0.963 Z: 6 3.477 1.417 0.356 0.792 0.800 0.600 O 0.783 Z: 7 6.342 1.763 0.551 0.567 0.833 0.500 N 1.065 Z: 9 6.273 1.957 0.396 0.570 0.875 0.500 CB 0.867 9 residues pruned to eliminate duplicates Z: 7 3.972 1.483 0.563 0.380 0.667 0.500 N 1.192 Z: 12 6.868 1.888 0.227 0.736 0.909 0.636 CB 0.795 12 residues pruned to eliminate duplicates Z: 8 3.667 1.635 0.174 0.296 0.857 0.571 N 1.059 8 residues pruned to eliminate duplicates Z: 13 5.961 1.463 0.774 0.432 0.750 0.583 N 0.949 5 residues pruned to eliminate duplicates Z: 15 9.092 1.632 0.501 0.686 0.786 0.571 N 1.064 8 residues pruned to eliminate duplicates Z: 9 6.260 1.697 0.329 0.340 1.000 0.625 N 1.169 9 residues pruned to eliminate duplicates Z: 10 22.329 2.230 0.636 0.806 1.000 0.667 CB 1.561 10 residues pruned to eliminate duplicates Z: 7 4.616 1.690 0.214 0.651 0.667 0.667 CB 1.196 Z: 7 3.395 1.481 0.322 0.670 0.833 0.667 CB 0.726 Z: 12 18.198 2.111 0.394 0.826 0.909 0.818 CB 1.546 13 residues pruned to eliminate duplicates Z: 9 6.768 1.643 0.847 0.584 0.875 0.500 CB 0.831 9 residues pruned to eliminate duplicates Z: 8 3.791 1.542 0.731 0.818 0.714 0.571 CB 0.570 Z: 6 5.375 1.741 0.071 0.682 1.000 0.600 N 1.091 Z: 6 6.061 1.821 0.346 0.748 1.000 1.000 CB 0.886 Z: 7 6.445 1.835 0.430 0.592 0.667 0.667 CB 1.377 Z: 8 5.128 2.126 -0.219 0.619 0.857 0.429 CB 1.217 8 residues pruned to eliminate duplicates Z: 14 10.488 1.705 0.282 0.751 0.923 0.615 N 1.153 14 residues pruned to eliminate duplicates Z: 6 3.196 2.057 0.026 0.282 0.800 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 6 4.550 1.659 0.306 0.483 0.800 0.600 O 1.194 Z: 6 2.702 1.462 0.476 0.458 0.800 0.400 CB 0.730 Z: 6 4.394 1.325 0.315 0.827 1.000 0.400 N 0.850 Z: 13 15.313 1.838 0.761 0.826 0.917 0.417 CB 1.123 18 residues pruned to eliminate duplicates Z: 13 8.501 1.872 0.073 0.888 1.000 0.833 CB 0.880 9 residues pruned to eliminate duplicates Z: 11 6.723 1.780 0.260 0.567 0.900 0.600 CB 0.988 10 residues pruned to eliminate duplicates Z: 6 3.574 1.579 0.427 0.298 0.800 0.600 CB 1.111 Z: 9 2.090 1.805 -0.380 0.412 0.875 0.500 CB 0.827 Z: 6 5.313 1.442 0.748 0.297 1.000 0.600 O 1.183 Z: 36 12.563 1.848 0.479 0.444 0.800 0.629 CB 1.029 34 residues pruned to eliminate duplicates Z: 11 10.281 1.824 0.424 0.507 0.900 0.600 CB 1.382 10 residues pruned to eliminate duplicates Z: 7 4.789 1.545 0.260 0.832 0.667 0.333 N 1.130 Z: 7 6.001 1.668 0.184 0.843 1.000 0.667 CB 0.924 7 residues pruned to eliminate duplicates Z: 12 7.150 1.770 0.360 0.416 0.909 0.455 CB 1.076 15 residues pruned to eliminate duplicates Z: 9 5.556 1.922 0.311 0.419 0.750 0.375 CB 1.132 6 residues pruned to eliminate duplicates Z: 20 8.680 1.920 0.409 0.459 0.842 0.526 CB 0.911 20 residues pruned to eliminate duplicates Z: 8 4.441 1.683 0.901 0.313 0.714 0.429 CB 0.904 Z: 6 8.481 1.982 0.672 0.452 0.800 0.400 CB 1.503 Z: 15 17.528 2.036 0.534 0.742 0.857 0.643 CB 1.408 15 residues pruned to eliminate duplicates Z: 12 4.646 1.625 0.401 0.177 0.818 0.273 CB 1.111 9 residues pruned to eliminate duplicates Z: 6 6.991 1.831 0.668 0.440 0.800 0.600 N 1.361 6 residues pruned to eliminate duplicates Z: 8 5.234 1.738 0.223 0.363 0.714 0.429 CB 1.511 Z: 6 6.378 1.686 0.447 0.625 1.000 0.600 N 1.039 4 residues pruned to eliminate duplicates Z: 7 2.966 1.653 0.363 0.489 0.500 0.500 CB 1.087 Z: 12 7.796 1.662 0.473 0.457 0.818 0.364 N 1.227 10 residues pruned to eliminate duplicates Z: 11 8.601 1.903 0.175 0.590 0.900 0.800 CB 1.240 11 residues pruned to eliminate duplicates 6 1.521 1.379 0.765 0.340 0.600 0.200 CB 0.554 ? Z: 9 6.667 1.645 0.600 0.670 0.875 0.500 CB 0.875 Z: 6 2.669 2.004 -0.065 0.296 0.800 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 6 2.861 1.520 0.499 0.758 0.600 0.600 CB 0.744 Z: 6 3.757 1.404 0.288 0.719 0.800 0.600 CB 0.952 Z: 13 21.848 2.009 0.637 0.783 1.000 0.750 CB 1.495 11 residues pruned to eliminate duplicates Z: 10 3.773 1.542 0.304 0.160 0.778 0.111 CB 1.219 Z: 6 3.423 1.904 -0.012 0.431 1.000 0.600 CB 0.874 Z: 7 2.925 1.466 0.293 0.364 0.667 0.333 CB 1.094 Z: 6 2.523 1.663 0.212 0.372 0.600 0.400 CB 1.070 Z: 7 9.512 1.581 0.600 0.847 1.000 0.833 N 1.139 Z: 15 14.071 1.943 0.422 0.866 0.929 0.786 CB 1.074 15 residues pruned to eliminate duplicates Z: 8 5.206 1.558 0.496 0.607 0.857 0.714 CB 0.890 7 residues pruned to eliminate duplicates Z: 8 4.227 1.479 0.668 0.395 0.571 0.429 O 1.266 Z: 7 3.726 1.506 0.148 0.490 0.833 0.667 CB 1.066 Z: 8 5.582 1.718 0.474 0.594 0.714 0.429 CB 1.066 6 0.572 1.159 0.172 0.299 0.800 0.400 CB 0.295 ? Z: 8 4.696 1.671 0.540 0.424 0.571 0.286 N 1.306 Z: 6 2.463 1.677 0.343 0.100 0.800 0.600 CB 1.019 Z: 7 6.216 1.543 0.687 0.393 1.000 0.333 CB 1.091 Z: 6 3.603 1.301 1.104 0.436 0.800 0.400 CB 0.785 Z: 6 4.372 1.529 0.580 0.686 0.600 0.400 CB 1.137 Z: 13 8.541 1.711 0.245 0.742 0.833 0.750 CB 1.118 9 residues pruned to eliminate duplicates Z: 11 7.399 1.756 0.168 0.494 1.000 0.600 CB 1.148 Z: 10 3.405 1.565 0.132 0.267 0.889 0.333 CB 0.939 4 residues pruned to eliminate duplicates Z: 9 4.061 1.658 0.265 0.354 0.875 0.375 CB 0.915 8 residues pruned to eliminate duplicates Z: 16 15.984 2.008 0.506 0.585 0.867 0.667 CB 1.451 16 residues pruned to eliminate duplicates Z: 9 5.668 1.804 0.130 0.681 0.750 0.500 CB 1.109 Z: 15 5.442 1.566 0.421 0.312 0.714 0.429 CB 1.127 6 residues pruned to eliminate duplicates Z: 9 4.885 1.853 0.281 0.451 0.875 0.500 CB 0.875 6 residues pruned to eliminate duplicates 6 1.925 1.139 0.182 0.326 0.800 0.000 CB 0.968 ? Z: 6 6.431 1.727 0.694 0.437 0.800 0.600 CB 1.312 10 residues pruned to eliminate duplicates Z: 10 6.725 1.803 0.270 0.529 0.778 0.333 CB 1.223 5 residues pruned to eliminate duplicates Z: 13 6.166 1.682 0.452 0.374 0.917 0.500 CB 0.910 8 residues pruned to eliminate duplicates 6 1.464 1.247 0.223 0.295 0.600 0.600 O 0.900 ? Z: 6 4.959 1.812 0.510 0.553 0.800 0.800 CB 0.962 6 residues pruned to eliminate duplicates Z: 6 2.987 1.767 0.109 0.671 0.800 0.600 CB 0.728 6 residues pruned to eliminate duplicates Z: 12 15.928 2.085 0.472 0.824 0.909 0.727 CB 1.300 12 residues pruned to eliminate duplicates Z: 8 3.174 1.480 0.841 0.400 0.571 0.429 CB 0.856 Z: 9 2.507 1.829 -0.073 0.301 0.750 0.250 CB 0.870 Z: 19 9.906 1.982 0.356 0.433 0.778 0.444 CB 1.198 20 residues pruned to eliminate duplicates Z: 6 3.993 1.495 0.638 0.282 0.800 0.600 CB 1.164 Z: 6 7.690 1.534 0.867 0.610 0.800 0.800 CB 1.352 6 residues pruned to eliminate duplicates Z: 12 10.745 1.701 0.523 0.670 0.818 0.455 CB 1.306 7 residues pruned to eliminate duplicates Z: 8 2.220 1.744 0.032 0.226 0.571 0.286 CB 1.123 Z: 8 7.181 1.835 0.693 0.638 0.714 0.571 CB 1.075 8 residues pruned to eliminate duplicates Z: 20 7.846 1.892 0.322 0.433 0.737 0.526 CB 1.048 20 residues pruned to eliminate duplicates Z: 10 14.928 1.873 0.395 0.752 1.000 0.889 CB 1.520 9 residues pruned to eliminate duplicates Z: 6 2.858 1.623 0.402 0.299 0.600 0.600 O 1.171 Z: 10 11.462 1.952 0.413 0.597 0.889 0.333 CB 1.421 10 residues pruned to eliminate duplicates Z: 6 3.879 1.811 0.109 0.200 0.800 0.400 N 1.542 Z: 8 3.621 1.557 0.868 0.402 0.714 0.429 CB 0.730 Z: 7 5.525 1.382 0.357 0.666 1.000 0.500 O 1.031 Z: 9 4.489 1.556 0.188 0.393 0.875 0.625 CB 1.099 6 residues pruned to eliminate duplicates Z: 7 3.148 1.905 0.637 0.281 0.500 0.500 CB 1.056 Z: 9 12.048 1.866 0.083 0.860 1.000 0.875 CB 1.549 9 residues pruned to eliminate duplicates 6 1.718 1.548 0.666 0.197 0.400 0.200 CB 1.069 ? Z: 9 3.137 1.592 0.356 0.293 0.625 0.250 CB 1.036 Z: 7 3.746 1.871 -0.178 0.339 0.833 0.333 CB 1.422 6 residues pruned to eliminate duplicates Z: 6 2.976 1.215 0.307 0.551 0.800 0.800 N 0.996 Z: 9 3.243 1.670 0.504 0.111 0.625 0.250 N 1.196 9 residues pruned to eliminate duplicates Z: 9 3.554 1.686 0.318 0.458 0.875 0.500 CB 0.674 9 residues pruned to eliminate duplicates Z: 8 2.305 1.505 0.161 0.206 0.714 0.286 CB 0.990 Z: 13 7.896 1.952 0.395 0.476 0.833 0.583 CB 1.029 Z: 16 4.711 1.597 0.550 0.188 0.667 0.267 CB 1.072 16 residues pruned to eliminate duplicates Z: 11 11.063 1.876 0.367 0.612 1.000 0.500 CB 1.226 10 residues pruned to eliminate duplicates 7 1.553 1.239 0.571 0.207 0.667 0.167 N 0.691 ? Z: 6 5.444 1.264 0.784 0.601 1.000 0.800 CA 0.981 Z: 18 9.918 1.925 0.322 0.518 0.882 0.647 CB 1.052 22 residues pruned to eliminate duplicates Z: 10 6.428 1.815 0.243 0.545 0.889 0.778 CB 1.022 10 residues pruned to eliminate duplicates Z: 12 8.197 1.972 0.663 0.401 0.727 0.545 N 1.149 12 residues pruned to eliminate duplicates Z: 7 2.381 1.387 0.135 0.240 0.833 0.333 CB 1.002 Z: 6 4.081 1.344 0.420 0.396 1.000 0.400 CB 1.068 Z: 7 4.387 1.336 0.718 0.356 0.833 0.500 O 1.094 Z: 10 3.676 1.491 0.138 0.519 0.778 0.333 CB 0.911 Z: 10 6.723 1.811 0.009 0.371 1.000 0.556 CB 1.409 10 residues pruned to eliminate duplicates Z: 7 6.130 1.664 0.537 0.551 1.000 0.167 CB 0.931 Z: 11 8.247 1.851 0.441 0.429 0.800 0.500 CB 1.315 9 residues pruned to eliminate duplicates 6 1.248 1.239 0.675 0.352 0.600 0.400 O 0.526 ? Z: 8 5.141 1.802 0.519 0.407 0.714 0.714 CB 1.096 Z: 10 6.249 1.979 0.407 0.403 0.889 0.556 CB 0.932 10 residues pruned to eliminate duplicates Z: 17 5.409 1.605 0.446 0.386 0.625 0.438 CB 1.052 30 residues pruned to eliminate duplicates Z: 7 3.313 1.260 0.414 0.664 1.000 0.500 CB 0.652 Z: 6 2.195 1.295 0.936 0.393 0.800 0.400 CB 0.548 Z: 6 14.121 1.853 0.677 0.838 1.000 0.600 O 1.520 6 1.606 1.276 0.282 0.298 0.600 0.600 N 0.918 ? 6 1.690 1.126 0.216 0.381 1.000 0.600 N 0.626 ? Z: 12 10.417 1.704 0.554 0.410 1.000 0.364 CB 1.303 12 residues pruned to eliminate duplicates Z: 8 4.228 1.967 -0.028 0.426 0.714 0.429 CB 1.264 7 residues pruned to eliminate duplicates 6 0.944 1.240 -0.042 0.298 0.600 0.400 O 0.741 ? Z: 6 2.108 1.681 0.606 0.318 1.000 0.800 CB 0.427 6 residues pruned to eliminate duplicates Z: 12 5.322 1.708 0.255 0.409 0.909 0.455 CB 0.906 12 residues pruned to eliminate duplicates Z: 11 8.244 1.978 0.660 0.694 0.800 0.600 CB 0.832 11 residues pruned to eliminate duplicates Z: 14 8.324 1.870 0.482 0.545 0.692 0.538 CB 1.151 14 residues pruned to eliminate duplicates Z: 6 5.386 2.051 0.188 0.765 1.000 0.800 CB 0.781 6 residues pruned to eliminate duplicates 7 1.285 1.328 0.160 0.394 0.667 0.500 CB 0.572 ? Z: 23 18.599 2.017 0.623 0.742 0.864 0.682 CB 1.130 38 residues pruned to eliminate duplicates Z: 8 3.760 1.543 0.279 0.688 1.000 0.571 CB 0.607 8 residues pruned to eliminate duplicates Z: 9 3.430 1.554 0.517 0.294 0.625 0.250 CB 1.037 Z: 10 3.625 1.355 0.649 0.179 0.778 0.333 CB 1.025 Z: 6 2.268 1.537 0.533 0.296 0.600 0.600 CB 0.901 Z: 18 8.333 1.986 0.282 0.381 0.824 0.353 CB 1.094 18 residues pruned to eliminate duplicates 6 1.909 1.177 0.204 0.496 1.000 0.800 CB 0.605 ? Z: 6 5.158 1.481 0.866 0.508 0.800 0.800 CB 1.035 Z: 7 6.108 1.641 0.536 0.290 1.000 0.667 CA 1.253 6 residues pruned to eliminate duplicates Z: 8 7.163 1.559 0.683 0.364 0.857 0.429 C 1.394 Z: 8 7.993 1.717 0.378 0.807 1.000 0.571 CB 0.977 7 residues pruned to eliminate duplicates Z: 10 5.806 1.739 0.477 0.519 0.778 0.222 CB 0.951 8 residues pruned to eliminate duplicates 7 1.810 1.816 0.096 0.290 0.500 0.333 CB 0.940 ? 8 1.292 1.259 0.256 0.203 0.571 0.429 CB 0.769 ? Z: 12 6.303 1.797 0.224 0.744 0.909 0.818 CB 0.764 Using tripeptides from previous cycle as seeds Z: 7 4.034 1.803 0.411 0.633 0.500 0.333 N 1.142 8 residues pruned to eliminate duplicates Z: 7 9.595 1.776 0.295 0.723 1.000 0.667 O 1.392 6 residues pruned to eliminate duplicates Z: 7 9.525 1.772 0.291 0.731 1.000 0.667 O 1.381 13 residues pruned to eliminate duplicates Z: 8 7.595 1.760 0.147 0.785 1.000 0.714 N 1.107 9 residues pruned to eliminate duplicates Z: 10 9.608 1.498 0.377 0.837 1.000 0.778 CB 1.161 9 residues pruned to eliminate duplicates Z: 8 4.772 1.609 -0.008 0.769 1.000 1.000 O 0.891 8 residues pruned to eliminate duplicates 8 1.801 1.335 0.078 0.358 0.857 0.286 O 0.643 ? Z: 9 7.369 1.677 0.385 0.498 1.000 0.750 O 1.123 Z: 6 4.175 1.409 0.627 0.495 0.800 0.400 N 1.023 6 residues pruned to eliminate duplicates Z: 11 10.577 1.870 0.439 0.635 0.900 0.700 CB 1.217 12 residues pruned to eliminate duplicates Z: 6 3.439 1.416 0.847 0.645 0.800 0.400 CB 0.642 Z: 6 6.000 1.591 0.893 0.367 0.800 0.600 CA 1.284 5 residues pruned to eliminate duplicates Z: 6 3.739 1.661 0.549 0.295 0.600 0.400 CB 1.363 Z: 7 4.396 1.445 0.632 0.328 0.833 0.333 N 1.103 Z: 6 5.209 1.343 1.161 0.380 0.800 0.000 CA 1.141 6 residues pruned to eliminate duplicates 9 1.964 1.731 0.205 0.077 0.500 0.375 CB 1.154 ? Z: 8 2.899 1.641 0.076 0.159 0.857 0.429 CB 1.099 6 residues pruned to eliminate duplicates 7 1.934 1.393 0.405 0.243 0.500 0.500 CB 1.086 ? 7 1.745 1.342 0.152 0.311 0.667 0.167 CB 0.853 ? Z: 6 3.487 1.771 0.226 0.215 0.800 0.000 CB 1.256 Z: 6 3.594 1.245 0.720 0.599 0.800 0.600 N 0.854 Z: 6 6.772 1.638 0.612 0.448 1.000 0.600 N 1.209 Z: 6 5.438 1.591 0.655 0.420 1.000 0.200 CB 1.005 Z: 8 5.807 1.664 0.639 0.399 0.714 0.571 N 1.253 8 residues pruned to eliminate duplicates Z: 10 9.830 1.783 0.450 0.482 0.889 0.222 CB 1.452 10 residues pruned to eliminate duplicates Z: 13 8.281 1.807 0.486 0.395 0.667 0.417 CB 1.492 13 residues pruned to eliminate duplicates Z: 12 8.251 1.812 0.580 0.311 0.727 0.091 CB 1.472 12 residues pruned to eliminate duplicates Z: 7 8.427 1.952 0.568 0.475 0.667 0.167 N 1.730 Z: 6 6.669 1.934 0.324 0.484 0.800 0.200 N 1.479 13 residues pruned to eliminate duplicates Z: 15 7.423 1.720 0.525 0.404 0.714 0.071 N 1.172 15 residues pruned to eliminate duplicates Z: 7 12.709 2.102 0.822 0.648 0.833 0.167 CB 1.416 7 residues pruned to eliminate duplicates Z: 12 12.253 1.766 0.680 0.651 0.818 0.364 N 1.322 15 residues pruned to eliminate duplicates Z: 12 7.263 1.706 0.387 0.526 0.818 0.545 CB 1.103 8 residues pruned to eliminate duplicates Z: 7 6.861 1.748 0.256 0.776 1.000 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 10 9.174 1.732 0.341 0.610 0.889 0.444 CB 1.334 10 residues pruned to eliminate duplicates Z: 10 11.571 1.811 0.373 0.676 0.889 0.333 CB 1.484 10 residues pruned to eliminate duplicates Z: 7 6.197 1.768 0.544 0.424 1.000 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 13 8.621 1.603 0.317 0.571 0.917 0.417 CB 1.201 13 residues pruned to eliminate duplicates Z: 7 5.645 1.802 0.218 0.621 0.667 0.333 N 1.404 Z: 6 5.424 1.826 0.421 0.678 0.600 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 7 3.582 1.823 0.363 0.485 0.500 0.167 CB 1.195 7 residues pruned to eliminate duplicates Z: 7 5.052 1.825 -0.028 0.633 0.833 0.167 N 1.231 6 residues pruned to eliminate duplicates Z: 7 10.773 1.586 0.640 0.732 1.000 0.500 CB 1.372 5 residues pruned to eliminate duplicates Z: 7 5.979 1.433 0.179 0.703 1.000 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 13 8.517 1.806 0.394 0.430 0.833 0.333 CB 1.260 15 residues pruned to eliminate duplicates Z: 7 8.733 1.681 0.511 0.776 0.833 0.500 CB 1.320 7 residues pruned to eliminate duplicates Z: 6 6.477 1.692 0.516 0.765 0.800 0.800 CB 1.116 6 residues pruned to eliminate duplicates Z: 7 6.727 1.707 0.060 0.676 1.000 0.500 CB 1.291 Z: 7 9.409 1.777 0.383 0.713 1.000 0.667 N 1.289 9 residues pruned to eliminate duplicates Z: 7 9.373 1.750 0.306 0.732 1.000 0.500 N 1.359 13 residues pruned to eliminate duplicates Z: 8 11.818 1.662 0.373 0.840 1.000 0.429 N 1.460 8 residues pruned to eliminate duplicates Z: 8 8.549 1.703 0.414 0.723 0.857 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 7 8.374 1.833 0.512 0.811 0.833 0.500 CB 1.129 6 residues pruned to eliminate duplicates Z: 8 8.602 1.670 0.129 0.794 1.000 0.857 CA 1.332 8 residues pruned to eliminate duplicates Z: 9 4.836 1.779 0.246 0.301 0.625 0.500 CB 1.540 9 residues pruned to eliminate duplicates Z: 6 17.606 1.971 0.735 0.812 1.000 0.600 CB 1.755 6 residues pruned to eliminate duplicates Z: 6 11.885 1.948 0.682 0.852 0.800 0.600 CB 1.500 6 residues pruned to eliminate duplicates Z: 7 7.629 1.638 0.464 0.636 1.000 0.500 CB 1.143 Z: 6 9.352 1.798 0.391 0.755 1.000 0.600 CB 1.331 7 residues pruned to eliminate duplicates Z: 6 10.406 1.813 0.348 0.801 1.000 0.600 CB 1.464 6 residues pruned to eliminate duplicates Z: 7 8.689 1.631 0.271 0.801 1.000 0.667 O 1.316 7 residues pruned to eliminate duplicates Z: 14 6.222 1.833 0.251 0.436 0.615 0.538 N 1.307 13 residues pruned to eliminate duplicates Z: 9 8.814 1.970 0.264 0.590 0.750 0.500 O 1.531 9 residues pruned to eliminate duplicates Z: 12 11.154 2.012 0.412 0.596 0.727 0.364 N 1.485 13 residues pruned to eliminate duplicates Z: 10 19.100 1.959 0.787 0.794 0.889 0.667 CB 1.581 10 residues pruned to eliminate duplicates Z: 15 7.118 1.803 0.378 0.369 0.643 0.357 N 1.369 13 residues pruned to eliminate duplicates Z: 11 14.985 1.911 0.558 0.721 0.800 0.700 CB 1.629 16 residues pruned to eliminate duplicates Z: 13 19.450 2.057 0.410 0.656 1.000 0.667 CB 1.674 10 residues pruned to eliminate duplicates Z: 10 20.393 2.045 0.743 0.766 0.889 0.556 CB 1.694 10 residues pruned to eliminate duplicates Z: 15 17.716 1.942 0.633 0.570 0.929 0.357 CB 1.503 15 residues pruned to eliminate duplicates Z: 12 13.902 1.969 0.732 0.479 0.909 0.364 N 1.381 10 residues pruned to eliminate duplicates Z: 12 21.304 2.036 0.583 0.673 1.000 0.545 N 1.699 15 residues pruned to eliminate duplicates Z: 10 25.911 2.284 0.905 0.784 0.889 0.556 CB 1.739 10 residues pruned to eliminate duplicates Z: 11 25.036 2.281 0.661 0.745 1.000 0.700 CB 1.678 11 residues pruned to eliminate duplicates Z: 12 21.777 2.120 0.642 0.795 0.909 0.727 CB 1.603 12 residues pruned to eliminate duplicates Z: 14 17.583 1.980 0.591 0.671 0.923 0.769 CB 1.431 12 residues pruned to eliminate duplicates Z: 12 23.430 2.116 0.670 0.811 1.000 0.636 CB 1.525 12 residues pruned to eliminate duplicates Z: 13 16.292 2.119 0.650 0.725 0.833 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 12 21.113 2.188 0.586 0.774 1.000 0.727 CB 1.440 12 residues pruned to eliminate duplicates Z: 11 25.734 2.272 0.631 0.766 1.000 0.800 CB 1.735 13 residues pruned to eliminate duplicates Z: 12 21.241 2.102 0.774 0.855 0.909 0.545 CB 1.394 12 residues pruned to eliminate duplicates Z: 12 22.621 2.118 0.632 0.798 1.000 0.727 CB 1.520 12 residues pruned to eliminate duplicates Z: 7 3.433 1.878 0.000 0.274 0.667 0.500 CB 1.447 Z: 8 3.727 1.682 0.267 0.248 0.714 0.286 CB 1.237 7 residues pruned to eliminate duplicates Z: 11 3.632 1.710 0.276 0.221 0.600 0.300 CB 1.216 15 residues pruned to eliminate duplicates Z: 6 3.250 1.901 0.253 0.472 0.800 0.600 CB 0.785 Z: 11 6.390 2.049 0.338 0.346 0.700 0.600 CB 1.245 22 residues pruned to eliminate duplicates Z: 8 13.958 1.941 0.627 0.856 0.857 0.714 N 1.438 8 residues pruned to eliminate duplicates Z: 10 5.470 1.736 0.329 0.444 0.778 0.333 N 1.077 10 residues pruned to eliminate duplicates Z: 9 14.325 1.954 0.657 0.729 0.875 0.750 CB 1.454 9 residues pruned to eliminate duplicates Z: 7 14.253 2.058 0.295 0.820 1.000 1.000 CB 1.654 7 residues pruned to eliminate duplicates Z: 9 11.378 1.855 0.484 0.553 0.875 0.750 N 1.586 9 residues pruned to eliminate duplicates Z: 11 10.207 1.820 0.465 0.649 0.800 0.600 N 1.317 11 residues pruned to eliminate duplicates Z: 12 10.884 1.832 0.195 0.726 1.000 0.727 CB 1.223 12 residues pruned to eliminate duplicates Z: 15 11.617 1.757 0.253 0.598 0.929 0.643 CB 1.384 15 residues pruned to eliminate duplicates Z: 13 14.824 1.909 0.256 0.838 1.000 0.750 CB 1.334 13 residues pruned to eliminate duplicates Z: 13 12.282 1.911 0.078 0.736 1.000 0.750 CB 1.392 13 residues pruned to eliminate duplicates Z: 7 3.863 1.486 0.405 0.302 0.833 0.333 CB 1.130 7 residues pruned to eliminate duplicates Z: 8 6.580 2.104 0.183 0.480 0.714 0.286 CB 1.428 8 residues pruned to eliminate duplicates Z: 18 9.276 1.897 0.366 0.380 0.824 0.294 CB 1.198 12 residues pruned to eliminate duplicates Z: 6 4.487 1.879 -0.068 0.649 0.800 0.200 O 1.246 6 residues pruned to eliminate duplicates Z: 22 20.272 2.080 0.509 0.580 0.952 0.429 CB 1.370 31 residues pruned to eliminate duplicates Z: 10 10.119 1.794 0.816 0.617 0.778 0.444 O 1.192 10 residues pruned to eliminate duplicates Z: 21 15.799 2.070 0.341 0.639 0.850 0.500 CB 1.315 21 residues pruned to eliminate duplicates Z: 23 14.207 1.999 0.403 0.423 0.773 0.318 CB 1.515 31 residues pruned to eliminate duplicates Z: 20 14.872 2.092 0.347 0.544 0.789 0.474 CB 1.468 20 residues pruned to eliminate duplicates Z: 22 14.586 1.982 0.377 0.516 0.810 0.381 CB 1.417 22 residues pruned to eliminate duplicates Z: 15 12.356 2.004 0.601 0.482 0.714 0.429 CB 1.467 15 residues pruned to eliminate duplicates Z: 18 15.668 2.113 0.478 0.580 0.765 0.294 CB 1.473 18 residues pruned to eliminate duplicates Z: 13 15.260 2.116 0.467 0.614 0.833 0.333 CB 1.528 13 residues pruned to eliminate duplicates Z: 12 14.895 2.144 0.439 0.633 0.818 0.455 CB 1.571 12 residues pruned to eliminate duplicates Z: 13 17.741 2.149 0.471 0.692 0.833 0.500 CB 1.631 13 residues pruned to eliminate duplicates Z: 21 13.657 1.953 0.505 0.573 0.700 0.450 CB 1.383 21 residues pruned to eliminate duplicates Z: 12 4.021 1.715 0.356 0.244 0.636 0.182 CB 1.101 12 residues pruned to eliminate duplicates Z: 18 16.804 1.826 0.599 0.653 0.941 0.412 N 1.286 15 residues pruned to eliminate duplicates Z: 15 17.966 1.943 0.363 0.741 1.000 0.571 CB 1.461 15 residues pruned to eliminate duplicates Z: 13 14.972 1.993 0.518 0.709 0.917 0.500 CB 1.289 13 residues pruned to eliminate duplicates Z: 16 11.809 1.958 0.326 0.567 0.867 0.467 CB 1.270 16 residues pruned to eliminate duplicates Z: 16 17.274 1.974 0.683 0.626 0.933 0.533 CB 1.277 16 residues pruned to eliminate duplicates Z: 15 12.606 1.984 0.484 0.544 0.929 0.357 CB 1.181 15 residues pruned to eliminate duplicates Z: 16 17.091 1.973 0.433 0.596 1.000 0.467 CB 1.424 16 residues pruned to eliminate duplicates Z: 14 9.854 1.884 0.485 0.451 0.769 0.231 CB 1.336 14 residues pruned to eliminate duplicates Z: 14 10.103 1.858 0.393 0.554 0.923 0.462 CB 1.112 14 residues pruned to eliminate duplicates Z: 26 12.239 1.854 0.426 0.465 0.880 0.440 CB 1.091 26 residues pruned to eliminate duplicates Z: 9 12.309 1.898 0.763 0.506 1.000 0.250 N 1.294 9 residues pruned to eliminate duplicates Z: 11 11.957 1.888 0.502 0.683 0.800 0.400 CB 1.409 11 residues pruned to eliminate duplicates Z: 23 12.300 1.808 0.357 0.494 0.909 0.455 CB 1.183 23 residues pruned to eliminate duplicates Z: 17 9.464 1.941 0.111 0.537 0.875 0.438 CB 1.209 17 residues pruned to eliminate duplicates Z: 9 5.726 1.761 0.205 0.454 0.625 0.375 O 1.599 9 residues pruned to eliminate duplicates Z: 9 8.934 1.762 0.301 0.496 0.875 0.250 N 1.581 10 residues pruned to eliminate duplicates Z: 7 7.644 1.857 0.417 0.710 0.833 0.333 CB 1.177 7 residues pruned to eliminate duplicates Z: 10 5.812 1.766 0.491 0.339 0.667 0.222 CB 1.316 10 residues pruned to eliminate duplicates Z: 11 8.925 1.698 0.516 0.375 0.900 0.300 CB 1.393 11 residues pruned to eliminate duplicates Z: 10 8.439 1.941 0.263 0.683 0.667 0.444 CB 1.455 10 residues pruned to eliminate duplicates Z: 15 10.661 1.885 0.297 0.498 0.929 0.357 CB 1.257 13 residues pruned to eliminate duplicates Z: 11 8.928 1.808 0.382 0.660 0.700 0.400 N 1.392 11 residues pruned to eliminate duplicates Z: 12 9.449 1.865 0.451 0.430 0.818 0.364 N 1.383 13 residues pruned to eliminate duplicates Z: 6 2.297 1.449 -0.031 0.768 0.600 0.400 N 0.962 6 residues pruned to eliminate duplicates Z: 9 5.299 1.697 0.431 0.454 0.750 0.250 CB 1.078 8 residues pruned to eliminate duplicates Z: 9 5.504 1.409 0.539 0.457 1.000 0.500 CB 0.937 9 residues pruned to eliminate duplicates Z: 12 6.222 1.682 0.413 0.358 0.909 0.273 CB 1.012 12 residues pruned to eliminate duplicates Z: 6 2.758 1.796 -0.118 0.204 1.000 0.200 N 1.107 6 residues pruned to eliminate duplicates Z: 6 2.882 1.517 0.362 0.527 0.800 0.200 CB 0.760 4 residues pruned to eliminate duplicates Z: 12 11.611 1.721 0.319 0.764 1.000 0.636 CB 1.220 15 residues pruned to eliminate duplicates Z: 12 10.602 1.689 0.372 0.613 1.000 0.364 CB 1.239 14 residues pruned to eliminate duplicates Z: 11 9.791 1.710 0.393 0.689 0.900 0.400 CB 1.214 11 residues pruned to eliminate duplicates Z: 7 7.813 1.785 0.537 0.607 0.833 0.333 CB 1.260 7 residues pruned to eliminate duplicates Z: 10 7.046 1.744 0.319 0.350 0.889 0.333 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 4.980 1.794 0.418 0.612 0.778 0.556 CB 0.755 10 residues pruned to eliminate duplicates Z: 9 6.303 1.764 0.233 0.512 0.875 0.250 CB 1.156 9 residues pruned to eliminate duplicates Z: 10 2.282 1.713 0.288 0.645 0.556 0.556 CB 0.542 10 residues pruned to eliminate duplicates Z: 8 4.541 1.465 0.697 0.359 0.714 0.286 N 1.125 8 residues pruned to eliminate duplicates Z: 11 8.372 1.641 0.836 0.445 0.900 0.300 CB 1.033 20 residues pruned to eliminate duplicates Z: 6 13.275 1.684 0.955 0.794 1.000 0.400 O 1.394 11 residues pruned to eliminate duplicates Z: 6 7.108 1.446 0.840 0.631 1.000 0.400 N 1.056 5 residues pruned to eliminate duplicates Z: 9 8.670 1.619 0.653 0.515 1.000 0.250 CB 1.129 7 residues pruned to eliminate duplicates Z: 8 9.972 1.634 0.982 0.531 1.000 0.429 CB 1.129 9 residues pruned to eliminate duplicates Z: 6 5.794 1.527 0.908 0.290 1.000 0.600 O 1.125 Z: 11 5.445 1.966 0.176 0.217 0.900 0.300 CB 1.154 6 residues pruned to eliminate duplicates Z: 6 3.500 1.438 0.521 0.273 1.000 0.400 CB 0.925 6 residues pruned to eliminate duplicates Z: 6 18.519 2.127 0.799 0.796 1.000 0.600 CB 1.669 14 residues pruned to eliminate duplicates Z: 8 9.998 1.694 0.225 0.864 1.000 1.000 N 1.335 8 residues pruned to eliminate duplicates Z: 10 6.441 1.634 0.275 0.549 0.778 0.333 CB 1.263 10 residues pruned to eliminate duplicates Z: 7 10.272 1.903 0.514 0.693 0.833 0.667 CB 1.464 15 residues pruned to eliminate duplicates Z: 10 9.149 1.834 0.441 0.550 0.889 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 14 20.882 2.172 0.633 0.796 0.923 0.692 CB 1.365 14 residues pruned to eliminate duplicates Z: 16 6.902 1.820 0.495 0.306 0.733 0.467 CB 1.108 16 residues pruned to eliminate duplicates Z: 27 14.615 2.038 0.384 0.516 0.808 0.615 CB 1.239 27 residues pruned to eliminate duplicates Z: 29 14.420 1.973 0.423 0.468 0.857 0.464 CB 1.169 29 residues pruned to eliminate duplicates Z: 23 14.790 2.071 0.407 0.500 0.909 0.409 CB 1.190 23 residues pruned to eliminate duplicates Z: 22 19.050 2.118 0.522 0.564 0.952 0.571 CB 1.273 22 residues pruned to eliminate duplicates Z: 17 17.095 2.159 0.562 0.577 0.875 0.562 CB 1.344 17 residues pruned to eliminate duplicates Z: 30 15.412 1.886 0.504 0.504 0.793 0.517 CB 1.268 30 residues pruned to eliminate duplicates Z: 25 14.861 2.010 0.497 0.445 0.875 0.500 CB 1.220 25 residues pruned to eliminate duplicates Z: 28 12.085 2.002 0.456 0.459 0.704 0.407 CB 1.182 28 residues pruned to eliminate duplicates Z: 24 14.781 2.044 0.522 0.459 0.870 0.435 CB 1.189 24 residues pruned to eliminate duplicates Z: 17 16.235 2.158 0.564 0.610 0.812 0.688 CB 1.333 17 residues pruned to eliminate duplicates Z: 27 13.526 1.973 0.537 0.546 0.846 0.615 CB 0.989 27 residues pruned to eliminate duplicates Z: 22 6.753 1.932 0.309 0.294 0.762 0.429 CB 0.963 22 residues pruned to eliminate duplicates Z: 20 6.897 1.914 0.313 0.228 0.789 0.158 CB 1.094 20 residues pruned to eliminate duplicates Z: 12 4.593 1.950 0.313 0.269 0.636 0.364 CB 1.104 12 residues pruned to eliminate duplicates Z: 17 16.756 2.152 0.496 0.552 0.938 0.500 CB 1.319 17 residues pruned to eliminate duplicates Z: 19 11.872 1.960 0.417 0.412 0.944 0.222 CB 1.169 17 residues pruned to eliminate duplicates Z: 9 4.582 1.601 0.345 0.714 0.875 0.750 CB 0.708 9 residues pruned to eliminate duplicates Z: 8 4.122 1.594 0.229 0.579 0.857 0.714 CB 0.860 8 residues pruned to eliminate duplicates Z: 13 12.822 1.869 0.494 0.667 0.833 0.250 N 1.363 15 residues pruned to eliminate duplicates Z: 9 12.236 1.775 0.494 0.843 1.000 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 14 15.094 1.845 0.701 0.704 0.846 0.385 CB 1.309 14 residues pruned to eliminate duplicates Z: 12 7.369 1.857 0.508 0.413 0.727 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 16 15.787 1.991 0.479 0.683 0.867 0.800 CB 1.350 20 residues pruned to eliminate duplicates Z: 8 8.120 1.940 0.537 0.585 0.714 0.429 CB 1.328 8 residues pruned to eliminate duplicates Z: 12 11.369 2.078 0.253 0.559 0.818 0.545 N 1.519 12 residues pruned to eliminate duplicates Z: 11 7.869 1.922 0.528 0.317 0.700 0.200 CB 1.482 13 residues pruned to eliminate duplicates Z: 7 9.087 1.898 0.793 0.310 0.833 0.667 CB 1.615 7 residues pruned to eliminate duplicates Z: 8 5.955 2.120 -0.161 0.476 0.857 0.286 CB 1.511 7 residues pruned to eliminate duplicates Z: 6 5.189 1.675 0.175 0.384 1.000 0.400 N 1.335 6 residues pruned to eliminate duplicates Z: 15 13.898 2.041 0.309 0.631 0.929 0.571 CB 1.324 15 residues pruned to eliminate duplicates Z: 10 9.032 2.095 0.352 0.453 0.889 0.556 CB 1.255 10 residues pruned to eliminate duplicates Z: 9 4.820 1.691 0.279 0.454 0.625 0.250 CB 1.321 7 residues pruned to eliminate duplicates Z: 7 8.617 1.975 -0.095 0.761 1.000 0.667 CB 1.560 8 residues pruned to eliminate duplicates Z: 14 12.499 1.843 0.296 0.725 0.846 0.615 CB 1.400 15 residues pruned to eliminate duplicates Z: 8 7.920 1.806 0.154 0.654 0.857 0.286 O 1.452 8 residues pruned to eliminate duplicates Z: 13 7.733 1.831 0.137 0.555 0.750 0.417 CB 1.355 13 residues pruned to eliminate duplicates Z: 14 15.347 1.859 0.268 0.769 0.923 0.538 CB 1.541 15 residues pruned to eliminate duplicates Z: 14 15.616 1.764 0.329 0.801 1.000 0.692 CB 1.420 13 residues pruned to eliminate duplicates Z: 11 13.247 1.860 0.217 0.834 1.000 0.700 N 1.388 18 residues pruned to eliminate duplicates Z: 16 13.681 1.806 0.230 0.774 0.867 0.467 CB 1.440 19 residues pruned to eliminate duplicates Z: 14 15.766 1.870 0.254 0.800 1.000 0.385 N 1.435 15 residues pruned to eliminate duplicates Z: 16 10.097 1.738 0.254 0.620 0.867 0.400 CB 1.233 16 residues pruned to eliminate duplicates Z: 16 8.327 1.776 0.170 0.488 0.800 0.267 N 1.308 16 residues pruned to eliminate duplicates Z: 8 7.064 1.799 0.236 0.576 0.857 0.571 N 1.303 7 residues pruned to eliminate duplicates Z: 8 4.441 1.403 0.400 0.733 0.857 0.429 CB 0.809 7 residues pruned to eliminate duplicates Z: 7 5.883 1.567 0.695 0.314 0.833 0.500 CA 1.334 8 residues pruned to eliminate duplicates Z: 6 6.011 1.794 0.241 0.478 1.000 0.800 CB 1.234 7 residues pruned to eliminate duplicates 412 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 12 D: 8 E: 10 F: 6 G: 6 H: 7 I: 7 J: 10 K: 9 L: 9 M: 11 N: 6 O: 7 P: 7 Q: 6 R: 6 S: 9 T: 11 U: 6 V: 8 W: 7 X: 6 Y: 12 Z: 13 Z: 8 Z: 12 Z: 22 Z: 19 Z: 8 Z: 12 Z: 9 Z: 11 Z: 9 Z: 27 Z: 20 Z: 15 Z: 11 Z: 14 CC for partial structure against native data = 16.58 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.506, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.732 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4303 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: 15 19.043 2.069 0.469 0.844 0.929 0.857 CB 1.342 B: 9 6.338 2.028 0.071 0.383 0.875 0.625 CB 1.335 C: 15 20.769 1.976 0.597 0.819 0.929 0.643 CB 1.436 15 residues pruned to eliminate duplicates D: 10 19.058 2.005 0.805 0.772 0.889 0.556 CB 1.553 E: 10 6.697 1.859 0.162 0.431 1.000 0.444 CB 1.110 F: 7 8.993 1.990 0.406 0.636 0.833 0.333 N 1.386 G: 14 18.312 2.026 0.786 0.810 0.846 0.385 CB 1.267 14 residues pruned to eliminate duplicates H: 12 18.938 2.066 0.590 0.831 1.000 0.818 CB 1.306 I: 11 21.292 2.194 0.593 0.856 1.000 0.900 CB 1.421 11 residues pruned to eliminate duplicates J: 13 8.933 1.598 0.392 0.551 1.000 0.583 CB 1.103 K: 10 9.678 1.756 0.437 0.451 1.000 0.333 CB 1.344 L: 13 18.528 2.071 0.490 0.888 1.000 0.833 CB 1.249 13 residues pruned to eliminate duplicates M: 10 5.019 1.906 0.524 0.304 0.889 0.333 CB 0.806 10 residues pruned to eliminate duplicates N: 8 3.821 1.801 0.305 0.511 0.714 0.571 CB 0.851 O: 6 3.276 1.668 0.956 0.310 0.600 0.400 N 0.924 P: 7 9.158 1.878 0.629 0.824 1.000 0.833 CB 0.923 Q: 12 12.828 1.864 0.292 0.769 1.000 0.636 N 1.266 R: 10 5.616 1.516 0.477 0.470 0.667 0.222 CB 1.293 S: 9 6.045 1.653 0.418 0.651 0.750 0.500 CB 1.056 T: 11 8.834 1.989 0.514 0.433 0.800 0.400 CB 1.243 U: 8 9.098 1.768 0.174 0.864 1.000 0.857 CB 1.215 V: 15 8.316 1.718 0.349 0.366 1.000 0.357 CB 1.108 10 residues pruned to eliminate duplicates W: 12 19.913 2.086 0.525 0.840 1.000 0.818 CB 1.409 12 residues pruned to eliminate duplicates X: 16 14.081 2.025 0.381 0.741 0.867 0.667 CB 1.209 16 residues pruned to eliminate duplicates Y: 10 19.988 2.082 0.607 0.875 1.000 0.889 CB 1.448 10 residues pruned to eliminate duplicates Z: 6 3.715 2.117 -0.097 0.708 0.800 0.800 CB 0.900 Z: 7 9.259 2.023 0.245 0.777 0.833 0.833 CB 1.410 Z: 10 7.925 1.788 0.538 0.466 0.889 0.556 CB 1.119 Z: 9 6.778 1.875 0.196 0.637 1.000 0.375 N 0.941 9 residues pruned to eliminate duplicates Z: 9 20.097 2.120 0.892 0.874 1.000 0.875 CB 1.290 9 residues pruned to eliminate duplicates Z: 7 6.717 1.825 0.781 0.535 0.667 0.333 CB 1.223 Z: 9 4.307 1.642 0.480 0.551 0.625 0.500 N 0.954 Z: 11 10.983 1.938 0.529 0.772 1.000 0.500 CB 0.922 Z: 10 4.195 1.800 0.181 0.310 0.667 0.333 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 3.291 1.837 0.387 0.452 0.800 0.400 CB 0.536 Z: 6 2.134 1.776 -0.036 0.297 0.600 0.600 CB 1.167 Z: 6 8.984 1.786 0.296 0.844 1.000 0.800 CB 1.291 Z: 13 12.472 1.898 0.415 0.647 0.917 0.500 CB 1.276 11 residues pruned to eliminate duplicates Z: 13 13.839 1.908 0.677 0.718 0.833 0.500 CB 1.230 Z: 8 8.408 2.123 0.572 0.875 1.000 0.714 CB 0.692 7 residues pruned to eliminate duplicates Z: 10 10.697 1.977 0.225 0.637 1.000 0.778 CB 1.296 Z: 17 14.202 2.057 0.493 0.523 0.812 0.500 CB 1.391 Z: 15 8.685 1.796 0.293 0.428 0.857 0.714 CB 1.257 15 residues pruned to eliminate duplicates Z: 7 6.811 1.871 0.446 0.786 0.667 0.667 CB 1.198 7 residues pruned to eliminate duplicates Z: 10 6.201 1.647 0.224 0.659 0.778 0.778 CB 1.138 10 residues pruned to eliminate duplicates Z: 11 13.246 1.887 0.531 0.756 0.900 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 9 7.904 2.094 0.193 0.733 1.000 0.625 CB 0.907 Z: 9 6.097 1.948 0.164 0.404 0.875 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 10 9.135 1.867 0.453 0.418 1.000 0.444 CB 1.223 10 residues pruned to eliminate duplicates Z: 6 9.869 2.003 0.174 0.804 1.000 0.600 CB 1.441 6 residues pruned to eliminate duplicates Z: 11 12.075 1.854 0.463 0.719 1.000 0.800 CB 1.155 10 residues pruned to eliminate duplicates Z: 10 5.166 1.894 0.546 0.236 0.778 0.444 CB 1.027 8 residues pruned to eliminate duplicates Z: 6 5.783 2.103 0.157 0.684 0.600 0.600 CB 1.497 Z: 13 11.002 2.042 0.368 0.471 0.750 0.417 CB 1.561 10 residues pruned to eliminate duplicates Z: 10 4.818 1.493 0.325 0.444 0.889 0.444 CB 0.967 Z: 13 21.867 2.109 0.771 0.679 1.000 0.500 CB 1.434 13 residues pruned to eliminate duplicates Z: 7 4.782 2.167 0.183 0.620 0.833 0.667 CB 0.816 7 residues pruned to eliminate duplicates Z: 8 4.192 1.651 0.150 0.406 0.857 0.571 N 1.075 Z: 8 3.264 1.810 0.317 0.224 0.571 0.429 CB 1.251 7 residues pruned to eliminate duplicates Z: 6 2.758 1.397 0.250 0.409 0.800 0.400 CB 0.971 Z: 8 3.238 1.894 -0.090 0.359 0.857 0.571 CB 0.964 8 residues pruned to eliminate duplicates Z: 6 6.021 2.077 0.007 0.542 0.800 0.800 CB 1.544 6 residues pruned to eliminate duplicates Z: 8 4.382 1.672 0.634 0.285 0.857 0.429 CB 0.901 5 residues pruned to eliminate duplicates Z: 7 3.821 1.628 0.505 0.797 0.833 0.667 CB 0.589 6 1.986 1.824 1.210 0.406 0.400 0.400 CB 0.608 ? Z: 19 8.346 1.832 0.336 0.453 0.778 0.444 CB 1.085 19 residues pruned to eliminate duplicates Z: 6 2.737 1.542 0.245 0.449 0.800 0.600 CB 0.840 Z: 7 7.016 1.834 0.323 0.488 1.000 0.667 CB 1.195 Z: 14 11.028 1.898 0.054 0.792 1.000 0.538 CB 1.183 14 residues pruned to eliminate duplicates Z: 7 8.488 2.071 0.041 0.855 1.000 1.000 CB 1.186 Z: 8 3.250 1.678 0.129 0.221 0.714 0.429 CB 1.260 Z: 9 9.100 1.940 0.432 0.419 1.000 0.375 CB 1.260 9 residues pruned to eliminate duplicates Z: 15 12.006 1.708 0.217 0.722 0.857 0.714 CB 1.474 Z: 11 12.289 1.925 0.660 0.762 0.800 0.600 CB 1.205 10 residues pruned to eliminate duplicates Z: 12 4.447 1.851 0.124 0.222 0.818 0.273 CB 1.091 Z: 28 21.197 2.066 0.571 0.648 0.963 0.593 CB 1.136 23 residues pruned to eliminate duplicates Z: 9 6.974 1.801 0.621 0.472 0.750 0.375 CB 1.159 9 residues pruned to eliminate duplicates Z: 8 8.099 1.922 0.204 0.572 1.000 0.857 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 9.953 1.908 0.826 0.662 0.800 0.400 CB 1.375 8 residues pruned to eliminate duplicates Z: 14 13.199 1.789 0.607 0.743 0.846 0.692 N 1.211 15 residues pruned to eliminate duplicates Z: 13 9.935 1.984 0.510 0.820 0.917 0.667 CB 0.791 10 residues pruned to eliminate duplicates Z: 7 2.492 1.730 0.293 0.251 0.500 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 12 16.261 1.984 0.621 0.662 0.909 0.636 CB 1.443 14 residues pruned to eliminate duplicates Z: 21 6.572 1.670 0.291 0.346 0.750 0.300 CB 1.075 10 residues pruned to eliminate duplicates Z: 6 3.121 1.451 0.787 0.736 0.800 0.400 CB 0.544 Z: 8 2.823 1.902 0.192 0.394 1.000 0.714 CB 0.526 8 residues pruned to eliminate duplicates Z: 8 5.670 1.726 0.304 0.444 0.857 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 11 5.239 1.408 0.008 0.746 0.900 0.500 CB 1.040 Z: 6 5.308 1.621 0.465 0.506 1.000 0.400 CB 0.993 Z: 7 3.292 1.821 0.359 0.323 0.500 0.500 CB 1.320 7 residues pruned to eliminate duplicates Z: 16 8.847 1.845 0.098 0.690 0.800 0.533 CB 1.184 16 residues pruned to eliminate duplicates Z: 14 18.521 1.776 0.461 0.852 1.000 0.769 CB 1.465 14 residues pruned to eliminate duplicates Z: 14 8.698 1.820 0.449 0.356 0.769 0.462 CB 1.390 13 residues pruned to eliminate duplicates Z: 7 5.716 1.634 0.479 0.377 0.833 0.500 C 1.320 Z: 11 10.675 1.601 0.346 0.731 1.000 0.600 CB 1.273 8 residues pruned to eliminate duplicates Z: 7 7.154 1.740 0.014 0.811 1.000 1.000 CB 1.263 Z: 12 11.193 1.899 0.588 0.573 0.818 0.727 CB 1.274 11 residues pruned to eliminate duplicates Z: 7 3.036 1.476 0.048 0.551 0.667 0.333 N 1.143 4 residues pruned to eliminate duplicates Z: 8 7.995 1.994 0.252 0.663 0.857 0.571 CB 1.214 8 residues pruned to eliminate duplicates Z: 7 2.992 2.035 -0.123 0.397 0.500 0.333 N 1.525 Z: 6 8.194 1.828 0.655 0.499 0.800 0.600 CB 1.516 Z: 12 5.288 1.720 0.434 0.188 0.727 0.182 CB 1.291 12 residues pruned to eliminate duplicates Z: 11 14.490 2.183 0.356 0.891 1.000 0.900 CB 1.113 11 residues pruned to eliminate duplicates Z: 10 8.860 1.726 0.330 0.542 0.889 0.444 N 1.389 Z: 12 3.491 1.597 0.245 0.276 0.818 0.364 CB 0.833 12 residues pruned to eliminate duplicates Z: 6 5.879 1.728 0.202 0.558 0.800 0.600 O 1.496 Z: 7 3.716 1.613 0.432 0.239 0.667 0.500 N 1.333 Z: 17 8.927 1.652 0.375 0.773 0.750 0.688 N 1.029 12 residues pruned to eliminate duplicates Z: 9 2.610 1.620 0.678 0.217 0.500 0.250 N 0.947 Z: 13 5.870 1.933 0.685 0.238 0.583 0.250 CB 1.208 8 residues pruned to eliminate duplicates Z: 7 3.873 1.562 0.360 0.498 0.667 0.500 CB 1.118 Z: 6 5.169 2.064 0.032 0.463 0.800 0.400 CB 1.410 7 residues pruned to eliminate duplicates Z: 12 3.580 1.565 0.443 0.251 0.545 0.182 O 1.167 Z: 10 7.022 1.888 -0.096 0.611 0.778 0.556 N 1.587 12 residues pruned to eliminate duplicates 6 1.514 1.371 0.453 0.319 0.600 0.600 O 0.692 ? Z: 7 2.199 1.427 0.283 0.201 0.833 0.167 CB 0.840 Z: 12 7.044 1.847 0.273 0.519 0.818 0.727 CB 1.083 12 residues pruned to eliminate duplicates Z: 7 2.734 1.245 0.939 0.732 0.833 0.667 CB 0.450 6 1.290 1.687 0.140 0.100 0.600 0.400 CB 0.834 ? Z: 7 4.151 1.721 -0.141 0.606 0.833 0.333 CB 1.244 Z: 7 3.393 2.221 0.426 0.324 0.667 0.500 CB 0.797 Z: 8 5.568 1.941 0.311 0.478 0.714 0.571 CB 1.184 8 residues pruned to eliminate duplicates Z: 10 10.880 1.986 0.547 0.740 0.889 0.444 CB 1.070 10 residues pruned to eliminate duplicates Z: 22 12.978 1.999 0.394 0.428 0.905 0.571 CB 1.211 22 residues pruned to eliminate duplicates Z: 29 17.315 2.033 0.463 0.604 0.857 0.607 CB 1.163 29 residues pruned to eliminate duplicates Z: 7 7.094 1.894 0.347 0.626 1.000 0.833 CB 1.009 7 residues pruned to eliminate duplicates Z: 7 3.643 1.430 0.414 0.531 0.667 0.333 CB 1.071 Z: 9 4.008 1.858 0.239 0.399 0.625 0.375 CB 1.096 6 residues pruned to eliminate duplicates Z: 6 3.904 2.126 -0.084 0.491 0.800 0.800 CB 1.130 Z: 10 13.883 2.023 0.294 0.755 1.000 0.889 CB 1.408 10 residues pruned to eliminate duplicates Z: 12 9.577 1.975 0.350 0.450 0.818 0.455 CB 1.394 12 residues pruned to eliminate duplicates Z: 11 4.703 1.819 0.419 0.401 0.700 0.600 CB 0.913 Z: 8 9.885 1.855 0.504 0.766 0.714 0.571 O 1.481 Z: 13 6.348 1.735 0.552 0.282 0.750 0.583 CB 1.160 13 residues pruned to eliminate duplicates Z: 12 9.090 1.725 0.324 0.434 0.909 0.636 CB 1.413 10 residues pruned to eliminate duplicates 6 1.409 1.344 0.601 0.325 0.600 0.600 CB 0.592 ? Z: 7 3.597 1.663 0.038 0.625 0.667 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 8 4.998 1.721 0.213 0.401 0.714 0.571 CB 1.406 Z: 8 6.823 1.585 0.319 0.801 0.857 0.857 CB 1.107 8 residues pruned to eliminate duplicates Z: 7 5.746 1.889 -0.221 0.823 1.000 0.667 CB 1.204 5 residues pruned to eliminate duplicates Z: 6 2.102 1.319 0.273 0.482 0.800 0.800 CA 0.713 Z: 7 4.365 1.986 0.665 0.293 0.500 0.167 N 1.358 7 residues pruned to eliminate duplicates Z: 8 4.702 1.397 0.243 0.721 0.857 0.571 CB 0.979 6 0.984 1.303 0.097 0.455 0.800 0.600 CB 0.403 ? Z: 6 7.817 1.929 0.075 0.841 1.000 0.800 CB 1.257 5 residues pruned to eliminate duplicates Z: 10 5.699 1.511 0.439 0.556 1.000 0.444 N 0.828 9 residues pruned to eliminate duplicates Z: 6 4.573 1.578 0.374 0.338 1.000 0.600 CB 1.126 Z: 6 8.654 1.953 0.533 0.680 0.800 0.600 CB 1.370 6 residues pruned to eliminate duplicates Z: 10 6.360 1.920 0.542 0.685 0.889 0.667 CB 0.680 Z: 6 5.441 1.691 0.283 0.453 0.800 0.600 CB 1.471 Z: 7 3.361 1.655 -0.243 0.555 0.833 0.667 CB 1.246 Z: 7 6.596 1.600 0.509 0.743 0.833 0.667 N 1.077 7 residues pruned to eliminate duplicates Z: 7 2.793 1.221 0.655 0.248 0.833 0.667 C 0.905 Z: 8 8.176 1.644 0.247 0.883 1.000 1.000 CB 1.089 6 residues pruned to eliminate duplicates Z: 7 3.661 1.620 0.400 0.395 0.667 0.333 CB 1.104 Z: 13 3.527 1.621 0.491 0.399 0.750 0.500 CB 0.625 Z: 8 2.290 1.664 0.126 0.276 0.714 0.429 CB 0.834 Z: 6 7.491 1.662 0.750 0.826 0.800 0.600 CB 1.086 5 residues pruned to eliminate duplicates Z: 7 6.779 1.861 0.316 0.516 0.833 0.667 CB 1.335 7 residues pruned to eliminate duplicates Z: 7 5.159 1.670 0.494 0.506 0.833 0.667 CB 1.007 7 residues pruned to eliminate duplicates Z: 6 8.707 1.962 0.377 0.658 1.000 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 7 5.335 1.425 0.661 0.673 0.833 0.333 CB 0.942 Z: 6 5.133 1.799 -0.098 0.790 1.000 0.800 N 1.096 7 residues pruned to eliminate duplicates Z: 6 3.270 1.458 0.128 0.449 0.800 0.600 CA 1.172 Z: 7 2.583 1.861 -0.040 0.760 1.000 0.833 CB 0.468 Z: 12 6.657 1.848 0.150 0.607 0.909 0.727 CB 0.938 7 residues pruned to eliminate duplicates Z: 8 4.848 1.966 -0.170 0.541 1.000 0.571 CB 1.080 8 residues pruned to eliminate duplicates Z: 9 6.253 1.306 0.384 0.793 0.875 0.750 N 1.081 Z: 6 6.112 1.498 0.461 0.785 1.000 1.000 O 0.973 Z: 7 3.582 1.048 0.589 0.690 1.000 0.833 O 0.738 Z: 9 3.918 1.619 0.071 0.546 0.875 0.375 CB 0.873 Z: 8 3.846 1.848 0.374 0.470 0.714 0.429 CB 0.826 5 residues pruned to eliminate duplicates Z: 8 2.602 1.391 0.310 0.269 0.857 0.429 CB 0.818 4 residues pruned to eliminate duplicates Z: 9 4.392 1.645 0.337 0.386 0.750 0.500 CB 1.062 7 1.871 1.309 0.337 0.539 0.833 0.667 CB 0.504 ? Z: 9 10.201 1.961 0.707 0.638 0.750 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 6 3.824 1.540 0.229 0.462 0.800 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 8 4.943 1.678 0.258 0.563 0.714 0.571 CB 1.166 Z: 9 3.030 1.394 0.370 0.269 0.750 0.375 N 0.973 8 residues pruned to eliminate duplicates Z: 9 2.442 1.438 0.751 0.306 0.625 0.250 CB 0.680 Z: 10 9.751 1.544 0.588 0.872 0.889 0.667 CB 1.087 10 residues pruned to eliminate duplicates Z: 11 6.687 1.736 0.241 0.526 0.700 0.600 CB 1.366 11 residues pruned to eliminate duplicates Z: 8 3.629 1.450 0.398 0.477 1.000 0.571 CB 0.693 Z: 10 4.656 1.843 0.048 0.537 0.889 0.667 CB 0.873 Z: 9 7.310 2.082 0.420 0.595 0.625 0.125 N 1.277 9 residues pruned to eliminate duplicates Z: 6 2.897 1.618 0.625 0.224 0.800 0.000 CB 0.850 5 residues pruned to eliminate duplicates Z: 11 8.284 1.887 0.139 0.515 0.800 0.500 O 1.501 11 residues pruned to eliminate duplicates Z: 6 6.936 1.787 0.497 0.559 0.800 0.800 CB 1.370 Z: 6 2.223 1.095 0.966 0.290 0.800 0.200 N 0.731 Z: 6 5.202 1.638 0.258 0.692 0.800 0.400 O 1.184 Z: 6 2.317 1.490 0.257 0.277 0.600 0.400 N 1.186 Z: 6 3.146 1.513 -0.158 0.626 1.000 0.800 N 0.980 Z: 6 2.236 1.357 0.383 0.399 0.800 0.400 CB 0.740 Z: 11 5.074 1.805 0.481 0.387 0.800 0.300 N 0.846 11 residues pruned to eliminate duplicates Z: 12 2.507 1.537 0.212 0.438 0.545 0.182 CB 0.793 12 residues pruned to eliminate duplicates 6 1.202 1.434 0.228 0.325 0.400 0.400 CA 0.926 ? Z: 6 2.787 1.334 0.133 0.588 1.000 0.400 CB 0.759 Z: 7 4.479 2.079 -0.301 0.593 1.000 0.667 CB 1.151 7 residues pruned to eliminate duplicates Z: 7 4.073 1.515 0.622 0.404 1.000 0.667 CB 0.749 Z: 7 4.458 1.496 0.198 0.577 0.833 0.333 CB 1.131 7 residues pruned to eliminate duplicates Z: 9 4.882 1.541 0.331 0.341 0.875 0.625 CB 1.143 Z: 16 16.175 1.931 0.609 0.567 0.933 0.667 CB 1.349 16 residues pruned to eliminate duplicates Z: 9 3.556 1.360 0.427 0.232 1.000 0.875 CB 0.885 Z: 6 3.728 1.773 0.460 0.461 0.800 0.600 CB 0.838 Z: 12 7.204 1.742 0.499 0.699 0.727 0.545 CB 0.954 12 residues pruned to eliminate duplicates Z: 11 8.411 1.821 0.771 0.287 0.800 0.500 CB 1.309 10 residues pruned to eliminate duplicates Z: 8 9.070 1.924 0.390 0.583 0.857 0.714 CB 1.380 8 residues pruned to eliminate duplicates Z: 10 5.090 1.663 0.313 0.405 0.778 0.444 CB 1.104 Z: 18 5.546 1.802 0.267 0.281 0.824 0.647 CB 0.916 18 residues pruned to eliminate duplicates Z: 8 3.537 1.670 0.264 0.421 0.571 0.286 N 1.203 Z: 10 10.689 1.762 0.673 0.491 0.889 0.556 CB 1.372 Z: 7 6.979 1.882 0.540 0.841 1.000 1.000 CB 0.733 Z: 14 7.419 1.628 0.369 0.394 0.846 0.462 N 1.220 17 residues pruned to eliminate duplicates Z: 6 7.768 1.842 0.401 0.774 1.000 0.800 N 1.056 Z: 7 2.840 1.511 -0.114 0.314 0.833 0.500 CB 1.277 7 residues pruned to eliminate duplicates Z: 14 2.758 1.822 0.324 0.204 0.462 0.308 CB 0.977 14 residues pruned to eliminate duplicates Z: 13 7.541 1.697 0.482 0.396 0.750 0.417 CB 1.287 7 residues pruned to eliminate duplicates Z: 9 3.188 1.764 0.881 0.830 0.875 0.750 CB 0.292 8 residues pruned to eliminate duplicates Z: 25 12.761 1.879 0.359 0.391 0.917 0.417 CB 1.249 25 residues pruned to eliminate duplicates Z: 12 4.534 1.674 -0.031 0.438 0.818 0.545 CB 1.099 12 residues pruned to eliminate duplicates Z: 6 6.553 1.547 0.504 0.715 1.000 0.800 CB 1.036 Z: 11 6.820 1.978 0.212 0.672 0.800 0.100 CB 0.959 11 residues pruned to eliminate duplicates Z: 9 4.197 1.372 0.495 0.437 0.750 0.625 CB 1.030 Z: 14 3.790 1.519 0.590 0.256 0.615 0.308 N 0.935 Z: 11 5.470 1.539 0.616 0.298 0.700 0.500 O 1.245 Z: 6 2.598 1.557 0.120 0.399 0.800 0.400 CB 0.927 Z: 10 20.479 2.043 0.478 0.892 1.000 0.889 CB 1.625 9 residues pruned to eliminate duplicates Z: 6 2.948 1.632 -0.157 0.546 1.000 0.400 O 0.916 Z: 12 5.018 1.545 0.700 0.143 0.818 0.455 CB 1.094 10 residues pruned to eliminate duplicates Z: 6 3.066 1.439 0.220 0.363 0.800 0.400 CB 1.132 Z: 7 3.701 1.696 0.223 0.741 0.833 0.833 CB 0.705 7 residues pruned to eliminate duplicates Z: 17 5.279 1.882 0.270 0.272 0.812 0.625 CB 0.881 17 residues pruned to eliminate duplicates Z: 6 6.637 1.962 0.223 0.659 1.000 0.400 CB 1.067 Z: 12 19.007 1.971 0.662 0.864 1.000 0.818 CB 1.282 12 residues pruned to eliminate duplicates Z: 10 2.681 1.618 -0.017 0.424 0.667 0.444 CB 0.912 10 residues pruned to eliminate duplicates Z: 7 2.041 1.381 0.362 0.244 0.667 0.333 O 0.893 7 residues pruned to eliminate duplicates Z: 10 4.128 1.776 0.054 0.229 0.778 0.444 CB 1.298 10 residues pruned to eliminate duplicates Z: 7 2.166 1.739 -0.073 0.234 0.833 0.667 CB 0.896 7 residues pruned to eliminate duplicates Z: 11 4.584 1.810 0.373 0.389 0.700 0.500 CB 0.938 Z: 7 4.731 1.677 0.738 0.445 0.833 0.500 N 0.842 Z: 13 10.466 2.040 0.161 0.787 1.000 0.583 CB 0.991 12 residues pruned to eliminate duplicates Z: 6 2.336 1.505 0.571 0.127 1.000 0.400 CB 0.705 Z: 15 6.001 1.650 0.280 0.403 0.857 0.286 CB 0.980 19 residues pruned to eliminate duplicates Z: 10 5.834 1.664 0.105 0.374 0.889 0.444 O 1.361 Z: 7 2.762 1.885 0.280 0.330 0.667 0.167 CB 0.844 Z: 9 5.201 1.288 0.671 0.563 0.750 0.500 CB 1.072 Z: 8 5.492 1.578 0.470 0.396 1.000 0.429 O 0.998 Z: 6 8.207 1.399 0.819 0.791 1.000 0.600 CB 1.117 Z: 8 4.619 1.660 0.163 0.381 0.857 0.429 N 1.198 Z: 6 2.396 1.538 -0.049 0.727 0.800 0.600 CB 0.746 4 residues pruned to eliminate duplicates Z: 6 2.997 1.892 0.300 0.300 0.600 0.600 CB 1.135 Z: 7 2.601 1.291 0.605 0.369 0.833 0.500 CB 0.707 Z: 7 2.895 1.453 0.213 0.575 0.667 0.667 CB 0.936 Z: 22 14.461 2.126 0.419 0.576 0.810 0.429 CB 1.201 22 residues pruned to eliminate duplicates Z: 9 9.401 1.989 0.336 0.568 0.875 0.625 CB 1.338 9 residues pruned to eliminate duplicates Z: 6 3.327 1.284 0.400 0.486 0.800 0.600 N 1.050 Z: 6 3.003 1.644 0.269 0.327 0.800 0.200 CB 0.973 Z: 6 4.463 1.723 0.208 0.370 0.800 0.600 O 1.379 6 residues pruned to eliminate duplicates Z: 6 2.132 1.332 0.249 0.355 0.600 0.400 O 1.116 Z: 6 3.007 1.412 0.285 0.499 0.800 0.600 N 0.927 6 1.244 1.493 0.294 0.266 0.600 0.600 CB 0.627 ? Z: 9 4.577 1.663 0.211 0.597 0.625 0.500 CB 1.172 Z: 14 7.342 1.972 0.280 0.799 0.923 0.692 CB 0.673 Z: 6 3.067 1.112 0.347 0.741 1.000 0.800 C 0.738 6 0.557 1.026 -0.029 0.500 0.800 0.600 CB 0.313 ? Z: 6 2.440 1.124 0.640 0.679 0.800 0.800 CB 0.628 Z: 13 7.594 1.710 0.160 0.510 0.833 0.417 N 1.312 13 residues pruned to eliminate duplicates Z: 8 2.638 1.737 -0.178 0.279 0.714 0.714 CB 1.255 Z: 9 9.369 1.777 0.450 0.693 0.875 0.500 CB 1.232 8 residues pruned to eliminate duplicates Z: 10 5.062 1.612 0.234 0.323 0.889 0.444 CB 1.160 Using tripeptides from previous cycle as seeds 6 1.808 1.400 0.901 0.187 0.800 0.000 N 0.552 ? Z: 6 2.834 1.234 0.546 0.281 1.000 0.600 N 0.851 6 residues pruned to eliminate duplicates Z: 13 7.504 1.854 0.645 0.300 0.833 0.333 CB 1.065 13 residues pruned to eliminate duplicates Z: 7 5.051 1.877 0.259 0.563 1.000 0.333 CB 0.821 7 residues pruned to eliminate duplicates Z: 13 8.646 1.871 0.451 0.353 0.917 0.333 CB 1.177 13 residues pruned to eliminate duplicates Z: 12 9.533 1.915 0.401 0.435 0.909 0.273 CB 1.260 12 residues pruned to eliminate duplicates Z: 7 4.145 1.546 0.613 0.250 0.667 0.333 N 1.357 Z: 6 4.279 1.832 0.588 0.292 0.600 0.200 N 1.385 4 residues pruned to eliminate duplicates Z: 7 3.423 1.322 0.100 0.566 1.000 0.833 CA 0.902 7 residues pruned to eliminate duplicates Z: 12 7.462 1.836 0.191 0.424 0.727 0.455 N 1.532 11 residues pruned to eliminate duplicates Z: 6 4.186 1.297 1.081 0.403 0.800 0.600 CA 0.960 Z: 6 6.529 1.524 1.050 0.399 1.000 0.600 N 1.040 Z: 6 5.475 1.401 0.978 0.355 1.000 0.400 CA 1.033 7 residues pruned to eliminate duplicates Z: 6 2.295 1.495 0.406 0.436 0.800 0.600 CB 0.652 6 residues pruned to eliminate duplicates Z: 7 4.025 1.902 0.443 0.214 0.833 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 6 4.108 1.693 0.070 0.289 1.000 0.400 CB 1.285 8 residues pruned to eliminate duplicates Z: 6 2.955 1.888 0.141 0.483 0.600 0.400 CB 1.039 6 residues pruned to eliminate duplicates Z: 8 2.050 1.556 0.464 0.351 0.571 0.571 CB 0.700 Z: 11 12.254 1.613 0.569 0.792 1.000 0.800 CB 1.185 16 residues pruned to eliminate duplicates Z: 10 10.834 1.672 0.337 0.787 1.000 0.778 CB 1.255 10 residues pruned to eliminate duplicates Z: 9 4.428 1.736 0.259 0.431 0.625 0.250 CB 1.231 9 residues pruned to eliminate duplicates Z: 13 6.493 1.582 0.299 0.384 0.833 0.250 CB 1.237 5 residues pruned to eliminate duplicates Z: 10 7.833 1.596 0.316 0.779 0.889 0.667 CB 1.094 10 residues pruned to eliminate duplicates Z: 9 8.341 1.658 0.372 0.551 1.000 0.750 CB 1.233 9 residues pruned to eliminate duplicates Z: 6 9.077 2.082 0.218 0.575 1.000 0.800 CB 1.489 6 residues pruned to eliminate duplicates Z: 6 4.373 1.647 0.552 0.315 0.800 0.400 CB 1.172 6 residues pruned to eliminate duplicates Z: 12 11.305 1.861 0.404 0.614 0.909 0.636 CB 1.288 13 residues pruned to eliminate duplicates Z: 6 3.000 1.541 0.994 0.761 1.000 0.200 CB 0.346 6 residues pruned to eliminate duplicates Z: 8 3.840 1.438 0.534 0.520 0.714 0.286 CB 0.903 Z: 7 5.509 1.330 0.781 0.739 1.000 0.500 CB 0.766 7 residues pruned to eliminate duplicates Z: 8 2.663 1.566 0.437 0.116 0.571 0.429 N 1.272 Z: 6 7.569 1.433 1.183 0.712 0.800 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 8 3.092 1.357 0.213 0.268 1.000 0.143 N 0.925 7 residues pruned to eliminate duplicates Z: 6 3.068 1.836 0.371 0.298 0.800 0.000 CB 0.854 6 residues pruned to eliminate duplicates Z: 9 3.689 1.490 0.443 0.331 0.750 0.250 N 0.974 9 residues pruned to eliminate duplicates Z: 15 4.946 1.661 0.248 0.221 0.857 0.500 CB 1.032 15 residues pruned to eliminate duplicates Z: 9 4.415 1.417 0.891 0.278 0.875 0.125 N 0.855 9 residues pruned to eliminate duplicates Z: 14 4.783 1.702 0.328 0.177 0.615 0.308 N 1.409 14 residues pruned to eliminate duplicates Z: 9 3.840 1.470 0.506 0.244 0.875 0.500 CB 0.942 Z: 7 4.455 1.765 0.168 0.291 0.833 0.500 CB 1.339 Z: 6 4.882 1.792 0.064 0.573 0.800 0.200 CB 1.333 Z: 6 6.686 1.909 0.079 0.730 0.800 0.600 CA 1.476 8 residues pruned to eliminate duplicates Z: 7 9.381 1.901 0.217 0.740 0.833 0.500 N 1.603 7 residues pruned to eliminate duplicates Z: 15 8.632 1.668 0.398 0.477 0.786 0.500 N 1.289 11 residues pruned to eliminate duplicates Z: 6 11.075 1.944 0.324 0.840 1.000 0.600 CB 1.437 6 residues pruned to eliminate duplicates Z: 14 12.866 1.714 0.518 0.585 0.923 0.385 N 1.369 15 residues pruned to eliminate duplicates Z: 7 10.319 1.890 0.299 0.764 1.000 0.667 CB 1.357 7 residues pruned to eliminate duplicates Z: 11 11.685 1.883 0.339 0.656 0.900 0.600 CB 1.409 11 residues pruned to eliminate duplicates Z: 12 9.616 1.812 0.221 0.511 0.909 0.545 N 1.425 12 residues pruned to eliminate duplicates Z: 10 5.037 1.626 0.347 0.362 0.889 0.444 CB 1.000 10 residues pruned to eliminate duplicates Z: 7 4.074 1.560 0.177 0.656 0.833 0.667 CB 0.940 4 residues pruned to eliminate duplicates Z: 9 9.691 1.679 0.413 0.665 1.000 0.250 N 1.239 9 residues pruned to eliminate duplicates Z: 9 10.916 1.685 0.564 0.700 1.000 0.500 N 1.220 11 residues pruned to eliminate duplicates Z: 8 10.987 1.833 0.272 0.806 1.000 0.571 CB 1.364 8 residues pruned to eliminate duplicates Z: 10 8.008 1.695 0.136 0.577 1.000 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 8 7.088 1.788 0.436 0.552 0.857 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 6 8.552 1.819 0.632 0.560 1.000 0.400 CB 1.216 6 residues pruned to eliminate duplicates Z: 8 7.349 1.715 0.343 0.673 0.857 0.571 N 1.199 Z: 8 10.889 1.771 0.469 0.778 0.857 0.714 CB 1.444 8 residues pruned to eliminate duplicates Z: 7 8.674 1.791 0.387 0.636 0.833 0.333 CA 1.506 7 residues pruned to eliminate duplicates Z: 9 7.508 1.691 0.373 0.491 0.750 0.375 N 1.538 9 residues pruned to eliminate duplicates Z: 6 3.266 1.577 0.384 0.380 0.600 0.400 N 1.268 Z: 6 3.346 1.550 0.154 0.627 1.000 1.000 CB 0.743 Z: 6 7.628 1.693 0.482 0.714 1.000 0.400 CB 1.120 5 residues pruned to eliminate duplicates Z: 10 6.286 1.811 0.072 0.620 0.778 0.333 CB 1.240 10 residues pruned to eliminate duplicates Z: 11 9.912 1.957 0.223 0.459 0.900 0.400 CB 1.517 11 residues pruned to eliminate duplicates Z: 12 8.762 1.990 0.256 0.406 0.818 0.273 CB 1.426 12 residues pruned to eliminate duplicates Z: 14 16.685 2.080 0.399 0.562 0.923 0.538 CB 1.623 14 residues pruned to eliminate duplicates Z: 10 23.019 2.114 0.704 0.793 1.000 0.667 CB 1.648 Z: 15 14.784 2.032 0.388 0.494 0.857 0.429 CB 1.644 15 residues pruned to eliminate duplicates Z: 15 14.495 2.051 0.357 0.570 0.857 0.500 CB 1.519 25 residues pruned to eliminate duplicates Z: 11 18.462 2.128 0.681 0.717 0.900 0.500 CB 1.490 Z: 12 16.132 2.092 0.499 0.682 0.818 0.545 CB 1.603 22 residues pruned to eliminate duplicates Z: 13 18.719 2.090 0.573 0.663 0.917 0.750 CB 1.541 13 residues pruned to eliminate duplicates Z: 11 20.950 2.294 0.486 0.737 0.900 0.600 CB 1.746 11 residues pruned to eliminate duplicates Z: 12 20.766 2.152 0.657 0.826 0.909 0.636 CB 1.457 13 residues pruned to eliminate duplicates Z: 13 24.695 2.085 0.687 0.851 1.000 0.667 CB 1.501 12 residues pruned to eliminate duplicates Z: 12 20.852 2.177 0.599 0.868 0.909 0.727 CB 1.453 12 residues pruned to eliminate duplicates Z: 12 22.215 2.196 0.600 0.784 1.000 0.727 CB 1.485 12 residues pruned to eliminate duplicates Z: 14 13.752 2.137 0.538 0.655 0.846 0.692 CB 1.187 14 residues pruned to eliminate duplicates Z: 12 20.623 2.226 0.572 0.787 1.000 0.636 CB 1.381 12 residues pruned to eliminate duplicates Z: 14 14.968 2.100 0.554 0.645 0.846 0.692 CB 1.313 14 residues pruned to eliminate duplicates Z: 13 21.361 2.089 0.540 0.853 1.000 0.833 CB 1.417 13 residues pruned to eliminate duplicates Z: 13 15.775 1.875 0.871 0.810 0.750 0.500 CB 1.322 13 residues pruned to eliminate duplicates Z: 14 12.421 1.923 0.360 0.841 0.923 0.615 CB 1.064 14 residues pruned to eliminate duplicates Z: 11 6.351 1.942 0.526 0.204 0.700 0.300 CB 1.375 11 residues pruned to eliminate duplicates Z: 9 5.540 2.036 0.543 0.292 0.625 0.625 CB 1.260 9 residues pruned to eliminate duplicates Z: 7 7.026 2.028 0.559 0.429 0.667 0.500 CB 1.465 7 residues pruned to eliminate duplicates Z: 11 7.347 1.989 0.461 0.364 0.700 0.500 CB 1.322 19 residues pruned to eliminate duplicates Z: 8 5.569 1.685 -0.052 0.818 0.857 0.857 CB 1.166 15 residues pruned to eliminate duplicates Z: 9 12.084 1.809 0.603 0.701 1.000 0.500 CB 1.227 12 residues pruned to eliminate duplicates Z: 11 13.956 1.773 0.588 0.841 0.900 0.700 CB 1.299 9 residues pruned to eliminate duplicates Z: 11 10.819 1.790 0.359 0.830 0.800 0.800 CB 1.321 11 residues pruned to eliminate duplicates Z: 9 8.037 1.840 0.262 0.623 1.000 0.625 CB 1.090 9 residues pruned to eliminate duplicates Z: 9 8.419 1.673 0.354 0.684 1.000 0.500 N 1.110 9 residues pruned to eliminate duplicates Z: 8 7.294 1.809 0.670 0.730 0.714 0.571 N 1.039 7 residues pruned to eliminate duplicates Z: 11 8.019 1.721 0.246 0.778 0.900 0.600 CB 1.028 11 residues pruned to eliminate duplicates Z: 7 5.079 1.947 0.379 0.198 0.833 0.333 N 1.328 7 residues pruned to eliminate duplicates Z: 6 6.312 1.853 0.540 0.211 1.000 0.400 CB 1.392 6 residues pruned to eliminate duplicates Z: 16 11.137 1.899 0.348 0.514 0.867 0.533 CB 1.279 24 residues pruned to eliminate duplicates Z: 15 14.806 2.072 0.487 0.686 0.857 0.500 CB 1.263 15 residues pruned to eliminate duplicates Z: 24 17.462 2.007 0.438 0.576 0.913 0.391 CB 1.285 25 residues pruned to eliminate duplicates Z: 6 10.556 1.430 1.197 0.757 1.000 0.800 CA 1.196 6 residues pruned to eliminate duplicates Z: 13 15.295 2.144 0.555 0.647 0.750 0.500 CB 1.539 13 residues pruned to eliminate duplicates Z: 20 12.291 2.026 0.407 0.438 0.842 0.368 CB 1.252 20 residues pruned to eliminate duplicates Z: 9 18.333 2.177 0.668 0.799 1.000 0.750 CB 1.374 9 residues pruned to eliminate duplicates Z: 21 16.974 2.067 0.435 0.492 0.850 0.450 CB 1.518 21 residues pruned to eliminate duplicates Z: 11 14.697 2.140 0.590 0.568 1.000 0.300 N 1.279 11 residues pruned to eliminate duplicates Z: 11 14.955 2.068 0.751 0.685 0.900 0.300 N 1.225 11 residues pruned to eliminate duplicates Z: 14 17.081 1.950 0.628 0.520 1.000 0.385 N 1.463 13 residues pruned to eliminate duplicates Z: 12 13.876 1.975 0.451 0.844 1.000 0.636 CB 1.086 12 residues pruned to eliminate duplicates Z: 11 10.930 2.017 0.296 0.632 0.900 0.400 CB 1.298 11 residues pruned to eliminate duplicates Z: 9 5.812 1.433 0.841 0.499 1.000 0.250 CB 0.779 Z: 17 11.900 1.746 0.519 0.476 0.938 0.500 CB 1.226 26 residues pruned to eliminate duplicates Z: 14 16.230 1.920 0.478 0.671 0.923 0.308 N 1.467 13 residues pruned to eliminate duplicates Z: 13 16.438 1.972 0.353 0.654 1.000 0.417 CB 1.541 13 residues pruned to eliminate duplicates Z: 15 17.309 1.954 0.479 0.726 0.929 0.500 CB 1.407 15 residues pruned to eliminate duplicates Z: 15 15.529 1.902 0.484 0.709 0.929 0.643 N 1.310 15 residues pruned to eliminate duplicates Z: 14 16.019 1.927 0.509 0.666 0.923 0.462 N 1.420 14 residues pruned to eliminate duplicates Z: 13 17.730 1.974 0.652 0.661 0.917 0.583 N 1.476 14 residues pruned to eliminate duplicates Z: 14 14.299 1.954 0.459 0.674 0.923 0.385 CB 1.284 14 residues pruned to eliminate duplicates Z: 15 14.344 1.952 0.389 0.688 0.857 0.714 CB 1.389 11 residues pruned to eliminate duplicates Z: 14 13.032 1.999 0.329 0.690 0.923 0.538 CB 1.239 14 residues pruned to eliminate duplicates Z: 20 13.218 1.841 0.355 0.686 0.842 0.526 CB 1.217 18 residues pruned to eliminate duplicates Z: 16 13.631 1.975 0.222 0.585 0.933 0.333 CB 1.440 16 residues pruned to eliminate duplicates Z: 17 13.952 1.948 0.427 0.613 1.000 0.562 CB 1.127 17 residues pruned to eliminate duplicates Z: 20 14.813 1.886 0.303 0.673 0.947 0.474 CB 1.243 20 residues pruned to eliminate duplicates Z: 7 6.020 1.346 0.344 0.853 1.000 0.833 N 1.005 7 residues pruned to eliminate duplicates Z: 6 4.594 1.286 0.642 0.812 1.000 0.800 CB 0.741 6 residues pruned to eliminate duplicates Z: 8 11.847 1.977 0.421 0.596 1.000 0.286 N 1.454 8 residues pruned to eliminate duplicates Z: 7 13.594 2.130 0.507 0.547 1.000 0.500 CB 1.651 7 residues pruned to eliminate duplicates Z: 13 10.829 1.927 0.487 0.506 0.833 0.417 CB 1.302 15 residues pruned to eliminate duplicates Z: 8 6.847 2.042 0.405 0.618 0.571 0.429 CB 1.413 8 residues pruned to eliminate duplicates Z: 13 8.220 1.947 0.396 0.485 0.667 0.333 CB 1.329 13 residues pruned to eliminate duplicates Z: 10 7.808 1.901 0.259 0.467 0.778 0.333 N 1.446 11 residues pruned to eliminate duplicates Z: 10 7.175 1.698 0.246 0.723 1.000 0.667 CB 0.924 Z: 9 4.572 1.475 0.190 0.429 1.000 0.625 CB 0.992 9 residues pruned to eliminate duplicates Z: 15 6.401 1.602 0.264 0.554 0.929 0.571 CB 0.863 18 residues pruned to eliminate duplicates Z: 11 9.193 1.744 0.245 0.772 1.000 0.900 CB 1.053 11 residues pruned to eliminate duplicates Z: 9 3.775 1.677 0.679 0.460 0.750 0.250 CB 0.658 9 residues pruned to eliminate duplicates Z: 9 5.308 1.751 0.459 0.584 0.750 0.375 CB 0.904 9 residues pruned to eliminate duplicates Z: 9 4.679 1.794 0.382 0.353 0.750 0.250 N 1.043 9 residues pruned to eliminate duplicates Z: 11 4.580 1.719 0.418 0.537 0.600 0.300 CB 0.955 11 residues pruned to eliminate duplicates Z: 8 8.326 1.807 0.476 0.753 0.857 0.429 CB 1.099 9 residues pruned to eliminate duplicates Z: 7 4.494 1.462 0.498 0.707 0.833 0.667 CB 0.833 Z: 7 4.583 1.482 0.576 0.679 0.667 0.667 O 1.019 7 residues pruned to eliminate duplicates Z: 7 4.825 1.404 0.700 0.718 1.000 0.500 O 0.678 7 residues pruned to eliminate duplicates Z: 6 10.673 1.598 1.244 0.601 1.000 0.200 CB 1.208 7 residues pruned to eliminate duplicates Z: 8 7.571 1.506 0.571 0.775 0.857 0.143 CB 1.107 7 residues pruned to eliminate duplicates Z: 9 8.847 1.600 0.743 0.536 1.000 0.375 CB 1.083 7 residues pruned to eliminate duplicates Z: 9 6.453 1.599 0.250 0.678 1.000 0.500 CB 0.969 9 residues pruned to eliminate duplicates Z: 10 6.744 1.865 0.208 0.386 0.778 0.444 CB 1.448 8 residues pruned to eliminate duplicates Z: 6 5.635 1.593 0.982 0.283 1.000 0.400 CB 1.019 6 residues pruned to eliminate duplicates Z: 8 4.171 1.635 0.994 0.512 0.571 0.571 CB 0.836 16 residues pruned to eliminate duplicates Z: 10 6.225 1.802 0.707 0.423 0.889 0.556 CB 0.823 10 residues pruned to eliminate duplicates Z: 10 6.692 1.934 0.362 0.359 0.778 0.222 CB 1.267 10 residues pruned to eliminate duplicates Z: 11 7.381 1.758 0.373 0.396 0.800 0.200 CB 1.350 11 residues pruned to eliminate duplicates Z: 8 7.360 1.922 0.583 0.460 0.714 0.429 N 1.334 8 residues pruned to eliminate duplicates Z: 9 7.928 1.897 0.304 0.409 0.875 0.500 CB 1.424 9 residues pruned to eliminate duplicates Z: 6 12.786 2.125 0.884 0.622 0.800 0.400 CB 1.590 6 residues pruned to eliminate duplicates Z: 16 21.372 2.003 0.421 0.902 1.000 0.867 CB 1.383 16 residues pruned to eliminate duplicates Z: 14 15.870 1.965 0.745 0.702 0.846 0.615 CB 1.262 14 residues pruned to eliminate duplicates Z: 26 19.077 2.165 0.493 0.561 0.840 0.600 CB 1.324 26 residues pruned to eliminate duplicates Z: 12 14.215 2.024 1.001 0.540 0.818 0.364 CB 1.244 12 residues pruned to eliminate duplicates Z: 26 21.362 2.117 0.620 0.606 0.920 0.600 CB 1.224 26 residues pruned to eliminate duplicates Z: 20 14.511 2.107 0.577 0.563 0.737 0.526 CB 1.279 20 residues pruned to eliminate duplicates Z: 27 19.586 2.122 0.541 0.583 0.885 0.615 CB 1.226 27 residues pruned to eliminate duplicates Z: 28 17.523 2.071 0.579 0.587 0.889 0.556 CB 1.067 28 residues pruned to eliminate duplicates Z: 23 14.122 2.113 0.378 0.577 0.864 0.409 CB 1.112 23 residues pruned to eliminate duplicates Z: 28 22.478 2.111 0.483 0.615 0.963 0.778 CB 1.287 28 residues pruned to eliminate duplicates Z: 17 19.121 2.182 0.597 0.674 0.875 0.688 CB 1.336 17 residues pruned to eliminate duplicates Z: 26 17.234 2.145 0.458 0.561 0.840 0.600 CB 1.237 26 residues pruned to eliminate duplicates Z: 28 14.804 2.087 0.377 0.520 0.852 0.481 CB 1.141 28 residues pruned to eliminate duplicates Z: 26 16.522 2.070 0.434 0.555 0.920 0.640 CB 1.147 26 residues pruned to eliminate duplicates Z: 23 18.075 2.139 0.523 0.591 0.955 0.682 CB 1.136 23 residues pruned to eliminate duplicates Z: 22 14.748 2.030 0.595 0.551 0.857 0.524 CB 1.104 22 residues pruned to eliminate duplicates Z: 14 8.864 1.815 0.802 0.417 0.846 0.615 CB 0.969 14 residues pruned to eliminate duplicates Z: 29 19.050 2.054 0.425 0.610 0.929 0.607 CB 1.194 30 residues pruned to eliminate duplicates Z: 11 10.825 1.789 0.443 0.815 0.700 0.300 CB 1.441 8 residues pruned to eliminate duplicates Z: 12 16.004 1.793 0.620 0.849 0.909 0.455 CB 1.355 12 residues pruned to eliminate duplicates Z: 10 15.275 2.070 0.442 0.713 0.889 0.444 CB 1.583 10 residues pruned to eliminate duplicates Z: 7 12.564 2.049 0.220 0.739 1.000 0.333 CB 1.656 7 residues pruned to eliminate duplicates Z: 14 12.264 1.957 0.338 0.646 0.846 0.308 CB 1.339 14 residues pruned to eliminate duplicates Z: 17 10.125 1.914 0.722 0.527 0.688 0.312 N 1.087 12 residues pruned to eliminate duplicates Z: 12 13.092 1.873 0.555 0.833 0.909 0.909 CB 1.118 15 residues pruned to eliminate duplicates Z: 13 8.985 1.782 0.216 0.737 0.833 0.500 CB 1.161 13 residues pruned to eliminate duplicates Z: 12 13.648 2.180 0.247 0.574 0.909 0.455 CB 1.551 27 residues pruned to eliminate duplicates Z: 14 12.243 1.841 0.523 0.731 0.846 0.615 CB 1.162 14 residues pruned to eliminate duplicates Z: 11 10.585 2.144 0.276 0.392 0.900 0.300 CB 1.524 11 residues pruned to eliminate duplicates Z: 10 7.693 2.086 0.204 0.444 0.778 0.556 CB 1.391 9 residues pruned to eliminate duplicates Z: 6 5.774 1.767 0.537 0.339 0.800 0.600 CA 1.416 6 residues pruned to eliminate duplicates Z: 6 9.213 2.237 0.141 0.407 1.000 0.400 CB 1.781 7 residues pruned to eliminate duplicates Z: 7 7.422 1.733 0.523 0.471 1.000 0.333 CA 1.182 7 residues pruned to eliminate duplicates Z: 12 10.784 2.108 0.281 0.426 0.909 0.455 N 1.431 12 residues pruned to eliminate duplicates Z: 18 9.183 1.954 0.426 0.409 0.765 0.294 CB 1.150 18 residues pruned to eliminate duplicates Z: 9 5.376 1.601 0.290 0.521 0.875 0.250 N 1.030 Z: 11 5.780 1.660 0.141 0.346 1.000 0.300 N 1.141 10 residues pruned to eliminate duplicates Z: 14 9.509 1.871 -0.018 0.627 0.923 0.462 N 1.380 24 residues pruned to eliminate duplicates Z: 12 6.423 1.641 0.254 0.508 0.727 0.182 CB 1.284 12 residues pruned to eliminate duplicates Z: 18 10.507 1.703 0.219 0.578 0.824 0.294 N 1.384 26 residues pruned to eliminate duplicates Z: 11 12.033 1.788 0.499 0.647 0.900 0.400 CB 1.375 11 residues pruned to eliminate duplicates Z: 8 6.199 1.819 0.348 0.614 0.714 0.143 N 1.200 8 residues pruned to eliminate duplicates Z: 10 11.276 1.851 0.404 0.648 0.778 0.333 N 1.620 10 residues pruned to eliminate duplicates Z: 8 11.185 1.905 0.508 0.617 0.857 0.571 N 1.538 8 residues pruned to eliminate duplicates Z: 13 8.425 1.793 0.128 0.449 0.917 0.250 CB 1.383 13 residues pruned to eliminate duplicates Z: 8 7.573 1.778 0.358 0.451 0.857 0.429 CB 1.454 8 residues pruned to eliminate duplicates Z: 7 6.971 1.774 -0.018 0.587 1.000 0.167 CB 1.502 7 residues pruned to eliminate duplicates Z: 7 7.666 1.812 0.286 0.699 0.833 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 11 12.416 1.983 0.571 0.588 0.900 0.800 CB 1.287 11 residues pruned to eliminate duplicates Z: 12 9.019 1.852 0.369 0.500 0.909 0.545 CB 1.179 12 residues pruned to eliminate duplicates Z: 11 9.611 1.877 0.650 0.488 0.800 0.700 CB 1.242 11 residues pruned to eliminate duplicates Z: 6 3.417 1.465 0.109 0.477 1.000 1.000 CB 0.963 6 residues pruned to eliminate duplicates Z: 11 11.757 1.953 0.541 0.544 0.900 0.800 CB 1.314 11 residues pruned to eliminate duplicates Z: 11 13.098 1.997 0.553 0.561 0.900 0.700 CB 1.399 11 residues pruned to eliminate duplicates Z: 6 6.370 1.826 0.551 0.504 1.000 0.200 N 1.002 Z: 7 4.652 1.688 0.126 0.723 0.667 0.500 N 1.225 5 residues pruned to eliminate duplicates Z: 7 3.872 1.565 0.222 0.530 0.667 0.667 N 1.204 7 residues pruned to eliminate duplicates Z: 14 10.837 1.812 0.476 0.591 0.769 0.308 N 1.339 8 residues pruned to eliminate duplicates Z: 10 6.066 1.618 0.290 0.469 0.778 0.333 N 1.285 10 residues pruned to eliminate duplicates Z: 12 12.193 1.846 0.455 0.572 0.909 0.364 N 1.405 14 residues pruned to eliminate duplicates Z: 7 9.550 1.501 0.777 0.677 1.000 0.500 CB 1.242 7 residues pruned to eliminate duplicates Z: 12 10.828 1.796 0.415 0.483 1.000 0.364 N 1.308 12 residues pruned to eliminate duplicates Z: 6 9.346 1.680 0.600 0.742 1.000 0.400 N 1.251 5 residues pruned to eliminate duplicates Z: 8 6.834 1.525 0.304 0.811 0.857 0.714 CB 1.156 7 residues pruned to eliminate duplicates Z: 7 9.128 1.577 0.260 0.811 1.000 0.833 N 1.430 7 residues pruned to eliminate duplicates Z: 6 3.582 1.748 -0.105 0.598 0.800 0.400 CB 1.165 5 residues pruned to eliminate duplicates 456 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 14 D: 10 E: 6 F: 9 G: 8 H: 6 I: 6 J: 9 K: 12 L: 7 M: 11 N: 6 O: 12 P: 10 Q: 9 R: 8 S: 8 T: 9 U: 9 V: 14 W: 9 X: 8 Y: 7 Z: 14 Z: 13 Z: 12 Z: 12 Z: 23 Z: 20 Z: 8 Z: 12 Z: 9 Z: 11 Z: 9 Z: 29 Z: 19 Z: 8 Z: 15 Z: 9 Z: 6 CC for partial structure against native data = 16.04 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.468, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.728 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4296 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 918 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 18.206 2.100 0.411 0.796 0.929 0.714 CB 1.365 B: 14 20.516 2.115 0.531 0.829 0.923 0.692 CB 1.433 15 residues pruned to eliminate duplicates C: 11 20.562 2.197 1.057 0.838 0.900 0.600 CB 1.195 10 residues pruned to eliminate duplicates D: 11 4.104 1.921 0.176 0.283 0.700 0.400 CB 1.048 E: 10 8.316 1.961 0.210 0.532 1.000 0.667 CB 1.133 F: 15 21.005 2.096 0.616 0.881 0.929 0.643 CB 1.292 15 residues pruned to eliminate duplicates G: 7 8.649 1.969 0.255 0.669 1.000 0.500 CB 1.222 H: 7 6.418 2.074 0.019 0.759 0.833 0.667 CB 1.182 I: 10 5.095 1.869 0.202 0.405 0.778 0.667 CB 1.074 11 residues pruned to eliminate duplicates J: 13 15.902 1.999 0.520 0.861 1.000 0.583 CB 1.110 K: 8 4.351 1.874 0.055 0.484 0.714 0.429 CB 1.184 L: 8 8.845 1.881 0.412 0.670 0.857 0.714 N 1.255 M: 7 5.955 1.712 0.030 0.708 1.000 0.500 CB 1.142 N: 10 22.922 2.213 1.001 0.895 1.000 0.889 CB 1.237 10 residues pruned to eliminate duplicates O: 8 9.863 1.947 0.422 0.544 0.857 0.429 N 1.504 8 residues pruned to eliminate duplicates P: 12 14.487 1.966 0.662 0.828 0.909 0.727 CB 1.107 12 residues pruned to eliminate duplicates Q: 9 7.508 1.944 0.019 0.552 0.875 0.625 CB 1.456 9 residues pruned to eliminate duplicates R: 8 3.405 1.783 0.220 0.396 0.571 0.143 CB 1.156 8 residues pruned to eliminate duplicates S: 7 7.504 2.224 0.013 0.564 0.833 0.833 CB 1.532 8 residues pruned to eliminate duplicates T: 7 4.223 1.623 0.327 0.405 0.833 0.500 CB 1.062 U: 7 4.386 1.979 0.086 0.541 0.667 0.333 CB 1.201 V: 12 8.076 1.642 0.123 0.793 0.909 0.727 CB 1.123 W: 6 8.659 1.813 0.298 0.835 1.000 1.000 N 1.233 X: 8 6.012 1.999 0.266 0.276 0.714 0.571 CB 1.620 Y: 7 7.009 1.867 0.586 0.550 0.667 0.500 O 1.380 Z: 7 6.014 1.922 0.209 0.501 0.833 0.500 CB 1.266 Z: 13 9.470 1.893 0.473 0.408 0.750 0.500 CB 1.440 7 residues pruned to eliminate duplicates Z: 9 6.535 1.676 0.427 0.627 0.875 0.500 CB 0.979 Z: 11 9.274 2.077 0.316 0.454 0.800 0.700 CB 1.405 11 residues pruned to eliminate duplicates Z: 13 11.772 1.839 0.489 0.732 0.833 0.583 N 1.210 12 residues pruned to eliminate duplicates Z: 10 4.660 1.610 0.610 0.375 0.667 0.667 N 1.027 Z: 10 7.662 2.007 0.414 0.325 0.889 0.333 N 1.228 Z: 10 4.949 2.035 0.290 0.313 0.667 0.444 CB 1.160 10 residues pruned to eliminate duplicates Z: 13 8.796 1.862 0.685 0.407 0.833 0.500 CB 1.071 Z: 6 12.116 1.987 0.407 0.801 1.000 1.000 CB 1.490 5 residues pruned to eliminate duplicates Z: 6 7.573 1.910 0.604 0.561 0.800 0.600 CB 1.303 5 residues pruned to eliminate duplicates Z: 10 6.925 1.717 0.606 0.769 1.000 0.778 CB 0.660 Z: 10 6.896 1.994 0.303 0.635 0.889 0.667 CB 0.876 Z: 9 10.582 1.917 0.601 0.630 1.000 0.750 CB 1.079 Z: 16 8.215 1.760 0.095 0.474 0.800 0.600 CB 1.412 Z: 7 8.110 2.026 0.251 0.517 1.000 0.500 CB 1.285 6 residues pruned to eliminate duplicates Z: 13 9.268 1.949 0.716 0.827 1.000 0.500 CB 0.603 13 residues pruned to eliminate duplicates Z: 10 11.242 1.869 0.596 0.793 0.889 0.667 CB 1.093 6 residues pruned to eliminate duplicates Z: 9 6.564 1.760 0.450 0.229 0.875 0.250 CB 1.426 7 residues pruned to eliminate duplicates Z: 8 3.644 1.707 0.208 0.459 0.571 0.429 CB 1.218 Z: 13 14.583 2.003 0.334 0.881 0.917 0.750 CB 1.245 13 residues pruned to eliminate duplicates Z: 7 2.773 1.826 0.210 0.260 0.667 0.333 CB 1.011 Z: 7 11.183 1.833 0.969 0.830 1.000 0.833 CB 0.951 Z: 28 20.181 2.086 0.598 0.656 0.852 0.593 CB 1.183 15 residues pruned to eliminate duplicates Z: 13 13.503 1.782 0.620 0.824 1.000 0.750 CB 1.020 Z: 6 5.198 1.643 0.670 0.766 0.800 0.600 CB 0.836 Z: 16 9.891 1.702 0.204 0.708 0.867 0.600 CB 1.190 14 residues pruned to eliminate duplicates Z: 12 7.531 1.802 0.054 0.512 0.909 0.455 CB 1.300 Z: 13 17.974 2.076 0.614 0.720 0.917 0.833 CB 1.384 Z: 11 9.794 1.794 0.522 0.727 0.900 0.700 CB 1.027 Z: 14 21.697 2.189 0.408 0.889 1.000 1.000 CB 1.406 15 residues pruned to eliminate duplicates Z: 13 8.284 1.925 0.366 0.447 0.833 0.583 CB 1.153 10 residues pruned to eliminate duplicates Z: 6 4.902 1.745 0.727 0.299 0.600 0.400 N 1.517 Z: 12 8.559 1.966 0.622 0.839 0.909 0.545 CB 0.665 Z: 7 4.628 1.839 0.203 0.501 0.667 0.500 CB 1.280 Z: 7 3.468 1.659 0.305 0.573 0.500 0.333 CB 1.219 7 residues pruned to eliminate duplicates 8 1.916 1.461 -0.237 0.206 0.857 0.714 CB 1.073 ? Z: 8 5.277 2.122 -0.104 0.810 1.000 0.714 CB 0.800 Z: 6 4.161 1.712 0.727 0.451 0.600 0.400 CB 1.102 Z: 7 6.383 1.554 0.180 0.690 1.000 0.500 CB 1.194 Z: 6 5.841 1.906 0.666 0.568 0.600 0.600 N 1.284 6 residues pruned to eliminate duplicates Z: 6 4.874 1.942 -0.067 0.406 0.800 0.400 N 1.660 5 residues pruned to eliminate duplicates Z: 14 9.708 1.689 0.625 0.647 0.692 0.385 CB 1.235 Z: 11 6.374 1.784 0.103 0.461 0.800 0.700 CB 1.333 11 residues pruned to eliminate duplicates Z: 10 3.702 1.919 0.040 0.428 0.667 0.667 CB 0.999 Z: 6 4.905 1.862 -0.065 0.542 0.800 0.400 N 1.510 5 residues pruned to eliminate duplicates Z: 8 10.078 1.705 0.552 0.792 1.000 0.714 CB 1.114 6 residues pruned to eliminate duplicates Z: 10 8.236 1.878 0.506 0.455 0.778 0.444 N 1.306 8 residues pruned to eliminate duplicates Z: 9 4.006 1.529 0.186 0.272 0.750 0.500 CB 1.348 6 residues pruned to eliminate duplicates Z: 9 6.815 1.803 0.259 0.385 0.875 0.375 CB 1.371 Z: 6 7.238 1.888 0.323 0.482 0.800 0.600 CB 1.650 Z: 6 3.689 1.874 -0.066 0.344 0.800 0.400 CB 1.396 6 residues pruned to eliminate duplicates Z: 9 10.251 1.948 0.657 0.646 0.750 0.750 CB 1.306 10 residues pruned to eliminate duplicates Z: 7 8.293 1.901 0.811 0.599 0.667 0.500 CB 1.343 7 residues pruned to eliminate duplicates Z: 9 4.291 1.647 0.176 0.323 0.875 0.500 CB 1.088 Z: 11 7.938 1.855 0.329 0.549 0.900 0.600 CB 1.078 9 residues pruned to eliminate duplicates Z: 8 3.559 1.581 0.258 0.442 0.714 0.286 CB 1.005 Z: 10 3.648 1.815 0.065 0.252 0.778 0.333 CB 1.075 10 residues pruned to eliminate duplicates Z: 7 3.801 1.486 0.340 0.539 0.667 0.333 CA 1.125 Z: 15 20.287 2.078 0.612 0.840 0.857 0.571 CB 1.409 15 residues pruned to eliminate duplicates Z: 6 3.854 1.733 0.298 0.571 0.600 0.600 CB 1.192 6 residues pruned to eliminate duplicates Z: 12 8.546 1.771 0.319 0.454 0.909 0.636 CB 1.270 11 residues pruned to eliminate duplicates Z: 8 3.614 1.485 0.584 0.392 0.857 0.429 CB 0.759 Z: 16 6.344 1.714 0.178 0.431 0.667 0.400 CB 1.308 17 residues pruned to eliminate duplicates Z: 9 8.688 1.772 0.213 0.528 1.000 0.750 N 1.390 10 residues pruned to eliminate duplicates Z: 6 3.419 1.601 0.271 0.552 1.000 0.600 CB 0.714 Z: 7 5.427 2.093 0.192 0.692 0.833 0.333 CB 0.895 8 residues pruned to eliminate duplicates Z: 9 4.145 1.671 0.342 0.566 0.750 0.500 CB 0.817 9 residues pruned to eliminate duplicates Z: 15 7.599 1.903 0.331 0.421 0.714 0.357 CB 1.218 Z: 11 11.899 2.072 0.422 0.394 1.000 0.500 N 1.428 10 residues pruned to eliminate duplicates Z: 7 2.786 1.719 0.307 0.703 0.833 0.833 CB 0.505 Z: 15 8.741 1.734 0.258 0.602 0.714 0.500 O 1.360 6 1.014 1.430 0.095 0.104 0.600 0.400 CB 0.799 ? Z: 7 5.582 1.662 0.218 0.765 0.833 0.667 N 1.068 7 residues pruned to eliminate duplicates Z: 9 5.782 1.612 0.541 0.335 0.875 0.625 CB 1.127 Z: 8 9.703 1.972 0.162 0.778 1.000 0.571 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 4.524 1.552 0.187 0.555 1.000 0.500 CB 0.823 Z: 7 6.377 1.952 0.049 0.603 0.833 0.333 CB 1.383 Z: 15 18.933 2.002 0.533 0.861 0.929 0.929 CB 1.305 15 residues pruned to eliminate duplicates Z: 7 5.673 1.573 0.582 0.717 0.667 0.500 O 1.147 7 residues pruned to eliminate duplicates Z: 11 11.545 1.762 0.705 0.591 0.800 0.400 CB 1.392 Z: 7 6.216 1.449 0.374 0.711 1.000 0.500 N 1.053 Z: 8 11.807 1.770 0.508 0.778 0.857 0.714 O 1.526 11 residues pruned to eliminate duplicates Z: 7 3.648 1.328 0.351 0.710 1.000 0.500 CB 0.686 6 1.866 1.601 -0.093 0.341 1.000 0.800 CB 0.683 ? Z: 9 7.045 1.899 0.242 0.427 1.000 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 8 4.785 1.642 0.097 0.651 0.857 0.429 N 1.017 Z: 6 3.578 1.970 0.046 0.539 0.800 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 9 5.979 1.774 0.730 0.838 1.000 0.625 CB 0.515 Z: 13 4.392 1.600 0.488 0.173 0.583 0.250 N 1.357 Z: 6 7.617 1.694 0.522 0.531 1.000 0.400 N 1.282 6 residues pruned to eliminate duplicates Z: 15 24.417 2.105 0.802 0.855 1.000 0.786 CB 1.270 15 residues pruned to eliminate duplicates Z: 12 3.871 1.617 0.392 0.254 0.636 0.091 CB 1.081 Z: 8 6.517 1.633 0.456 0.671 0.857 0.429 CB 1.033 Z: 9 5.074 1.605 0.530 0.591 0.625 0.625 N 1.071 9 residues pruned to eliminate duplicates Z: 7 3.570 1.164 1.048 0.329 0.833 0.500 O 0.885 Z: 7 2.669 1.572 0.421 0.248 0.667 0.333 CB 0.979 Z: 6 5.216 1.745 0.189 0.735 1.000 0.800 CB 0.911 6 residues pruned to eliminate duplicates Z: 7 4.876 1.631 0.586 0.523 0.833 0.333 CB 0.903 Z: 7 6.456 1.818 0.649 0.331 0.833 0.667 CB 1.269 7 residues pruned to eliminate duplicates Z: 9 5.657 1.664 0.586 0.641 0.875 0.500 N 0.759 9 residues pruned to eliminate duplicates Z: 8 4.016 1.786 -0.117 0.435 0.857 0.571 CB 1.200 Z: 6 3.103 1.767 0.336 0.531 0.600 0.400 N 0.950 6 residues pruned to eliminate duplicates Z: 15 9.597 1.706 0.229 0.716 0.857 0.714 CB 1.173 Z: 7 5.296 1.997 0.359 0.636 0.667 0.667 CB 1.052 Z: 6 4.557 1.826 0.431 0.305 1.000 0.600 CB 0.969 Z: 9 3.933 1.564 0.099 0.508 0.750 0.375 CB 1.070 Z: 8 5.842 1.770 0.243 0.631 0.714 0.571 N 1.242 8 residues pruned to eliminate duplicates Z: 7 4.455 1.683 0.036 0.569 1.000 0.500 O 0.976 Z: 7 10.109 1.850 0.507 0.797 0.833 0.500 CB 1.369 7 residues pruned to eliminate duplicates Z: 10 5.890 1.640 0.361 0.460 0.889 0.333 CB 1.031 Z: 13 4.886 1.615 0.448 0.292 0.667 0.500 N 1.142 Z: 8 3.166 1.740 0.127 0.192 0.857 0.429 CB 1.029 5 residues pruned to eliminate duplicates Z: 9 6.077 1.781 0.456 0.760 0.875 0.875 CB 0.752 9 residues pruned to eliminate duplicates Z: 8 3.888 1.788 0.324 0.764 0.571 0.571 CB 0.859 Z: 6 4.384 1.581 0.568 0.849 1.000 0.600 CB 0.586 6 1.856 1.417 0.432 0.513 0.600 0.400 CB 0.673 ? Z: 11 14.624 2.105 0.736 0.692 0.800 0.500 CB 1.328 12 residues pruned to eliminate duplicates 9 1.802 1.724 0.131 0.437 0.750 0.500 CB 0.465 ? Z: 12 10.310 1.922 0.595 0.705 0.818 0.636 CB 1.029 12 residues pruned to eliminate duplicates Z: 11 2.324 1.572 0.103 0.241 0.500 0.300 O 1.144 Z: 6 3.969 1.493 0.780 0.375 0.600 0.400 O 1.273 Z: 9 8.439 1.685 0.409 0.822 1.000 0.750 CB 0.950 Z: 13 4.373 1.800 0.202 0.318 0.667 0.333 CB 1.070 13 residues pruned to eliminate duplicates Z: 9 3.395 1.653 -0.167 0.490 0.875 0.750 CB 1.006 Z: 10 4.846 1.976 0.428 0.300 0.556 0.444 N 1.287 10 residues pruned to eliminate duplicates Z: 6 5.322 1.716 0.350 0.661 0.800 0.600 CB 1.107 Z: 6 3.575 1.647 -0.051 0.688 0.800 0.400 CB 1.077 Z: 20 8.248 1.963 0.305 0.512 0.789 0.368 CB 0.924 20 residues pruned to eliminate duplicates Z: 7 3.949 1.688 0.567 0.334 0.667 0.333 N 1.096 Z: 11 16.575 2.023 0.437 0.756 0.900 0.900 N 1.596 11 residues pruned to eliminate duplicates Z: 7 4.582 1.579 0.036 0.510 1.000 0.667 CB 1.131 Z: 9 2.512 1.446 0.346 0.258 0.625 0.500 CB 0.963 Z: 6 6.848 1.738 0.406 0.687 0.800 0.800 CB 1.320 Z: 13 3.297 1.718 0.429 0.101 0.500 0.000 CB 1.291 9 residues pruned to eliminate duplicates Z: 7 3.057 1.814 -0.107 0.476 0.833 0.667 CB 0.948 Z: 8 5.149 1.817 0.511 0.449 0.857 0.286 CB 0.871 Z: 8 7.796 2.042 0.153 0.277 1.000 0.571 N 1.611 7 residues pruned to eliminate duplicates Z: 12 6.152 2.020 0.265 0.317 0.818 0.455 CB 1.085 12 residues pruned to eliminate duplicates Z: 11 4.450 1.808 0.442 0.602 0.800 0.500 CB 0.613 Z: 6 7.425 1.809 0.409 0.620 0.800 0.600 O 1.454 6 residues pruned to eliminate duplicates Z: 6 4.573 1.576 0.508 0.557 0.800 0.400 N 1.017 Z: 10 6.852 1.849 0.258 0.430 0.778 0.556 CB 1.357 7 residues pruned to eliminate duplicates Z: 8 5.650 1.725 0.639 0.724 0.714 0.714 N 0.864 7 residues pruned to eliminate duplicates Z: 8 4.605 1.736 0.119 0.728 0.714 0.571 N 1.022 8 residues pruned to eliminate duplicates Z: 9 3.360 1.585 0.710 0.267 0.750 0.375 CB 0.762 Z: 6 3.061 1.578 0.313 0.394 0.600 0.600 CB 1.232 Z: 12 8.614 1.848 0.317 0.802 1.000 0.545 CB 0.819 20 residues pruned to eliminate duplicates Z: 12 3.862 1.584 0.149 0.328 0.909 0.455 N 0.850 12 residues pruned to eliminate duplicates Z: 8 4.245 1.760 0.046 0.507 0.857 0.429 CB 1.010 4 residues pruned to eliminate duplicates Z: 9 3.761 1.785 0.035 0.516 0.875 0.625 N 0.810 9 residues pruned to eliminate duplicates Z: 13 13.392 1.946 0.444 0.765 0.833 0.500 CB 1.305 13 residues pruned to eliminate duplicates Z: 9 6.316 1.756 0.448 0.298 0.875 0.625 CB 1.258 6 residues pruned to eliminate duplicates Z: 7 2.929 1.313 0.448 0.357 0.833 0.333 CB 0.881 Z: 8 2.190 1.480 0.477 0.249 0.571 0.429 CB 0.885 Z: 14 13.898 1.773 0.496 0.793 0.846 0.538 N 1.328 16 residues pruned to eliminate duplicates Z: 6 3.675 1.769 0.079 0.317 0.800 0.400 N 1.317 Z: 6 6.955 1.478 0.834 0.714 1.000 0.600 CB 0.946 Z: 8 6.273 1.656 0.570 0.731 0.714 0.429 CB 1.037 Z: 6 6.155 1.761 0.480 0.701 0.800 0.800 CB 1.099 Z: 7 5.406 1.619 -0.094 0.695 1.000 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 6 7.486 1.549 0.648 0.844 1.000 0.800 CB 0.976 6 residues pruned to eliminate duplicates Z: 6 3.470 1.430 0.398 0.706 0.800 0.800 N 0.804 Z: 7 3.096 1.772 -0.129 0.541 0.833 0.833 CB 0.944 7 residues pruned to eliminate duplicates 6 1.774 1.456 0.221 0.490 0.600 0.600 CB 0.751 ? Z: 7 5.965 1.670 0.479 0.326 1.000 0.667 CB 1.194 9 residues pruned to eliminate duplicates Z: 7 4.829 2.049 0.144 0.452 0.667 0.333 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 5.161 1.566 0.441 0.350 1.000 0.333 CB 1.098 Z: 13 7.043 1.850 0.331 0.392 0.750 0.333 CB 1.235 13 residues pruned to eliminate duplicates Z: 8 4.465 1.598 0.107 0.525 0.857 0.714 O 1.086 Z: 6 2.628 1.304 0.583 0.436 0.800 0.400 CB 0.760 Z: 7 4.316 1.307 0.553 0.534 0.833 0.500 N 1.007 Z: 6 7.726 1.631 0.867 0.819 1.000 1.000 CB 0.860 Z: 10 7.299 1.658 0.566 0.393 0.778 0.222 N 1.349 8 residues pruned to eliminate duplicates Z: 8 7.763 1.685 0.293 0.578 1.000 0.571 CB 1.249 Z: 11 8.632 2.019 0.727 0.604 0.500 0.200 N 1.418 11 residues pruned to eliminate duplicates Z: 11 4.157 1.641 0.054 0.574 0.800 0.400 N 0.885 10 residues pruned to eliminate duplicates Z: 7 4.378 1.633 0.521 0.459 0.667 0.500 CB 1.126 Z: 6 6.417 1.661 0.215 0.670 1.000 0.600 CB 1.215 Z: 9 2.062 1.510 0.414 0.164 0.625 0.500 CB 0.823 Z: 19 7.939 1.987 0.129 0.428 0.833 0.278 CB 1.079 19 residues pruned to eliminate duplicates Z: 9 3.656 1.488 0.597 0.226 0.750 0.500 CB 0.999 Z: 8 6.618 1.937 0.091 0.566 0.857 0.714 N 1.295 8 residues pruned to eliminate duplicates Z: 8 2.278 1.672 0.235 0.222 0.571 0.286 N 1.011 Z: 12 8.025 1.666 0.094 0.575 1.000 0.545 N 1.235 12 residues pruned to eliminate duplicates Z: 8 5.600 1.599 0.056 0.694 0.857 0.714 CB 1.224 7 residues pruned to eliminate duplicates Z: 8 5.445 1.260 0.465 0.827 0.857 0.714 O 0.981 Z: 8 7.126 1.734 0.390 0.400 1.000 0.571 N 1.241 7 residues pruned to eliminate duplicates Z: 10 4.475 1.481 0.186 0.403 0.889 0.667 CB 1.058 Z: 9 4.199 1.701 0.283 0.348 0.750 0.375 N 1.069 Z: 8 8.342 1.892 0.260 0.836 1.000 0.857 CB 0.990 8 residues pruned to eliminate duplicates Z: 9 3.344 1.404 0.384 0.175 0.875 0.250 CB 1.030 9 residues pruned to eliminate duplicates Z: 10 2.573 1.551 0.121 0.371 0.667 0.444 CB 0.850 Z: 10 7.537 1.869 0.458 0.416 0.889 0.444 CB 1.133 10 residues pruned to eliminate duplicates Z: 8 3.671 1.386 0.694 0.313 0.714 0.286 CB 1.018 Z: 13 9.078 2.044 0.283 0.616 0.750 0.500 CB 1.194 12 residues pruned to eliminate duplicates Z: 18 18.113 1.995 0.568 0.679 0.882 0.588 CB 1.350 18 residues pruned to eliminate duplicates Z: 10 8.413 2.080 0.338 0.372 0.778 0.333 CB 1.485 21 residues pruned to eliminate duplicates Z: 8 5.165 1.631 0.138 0.882 1.000 0.857 CB 0.761 Z: 17 6.868 1.608 0.301 0.419 0.750 0.500 CB 1.191 17 residues pruned to eliminate duplicates Z: 8 2.620 1.436 0.013 0.418 0.714 0.571 CB 1.039 Z: 6 4.375 1.728 -0.175 0.580 1.000 0.600 O 1.271 Z: 7 2.845 1.499 0.534 0.286 0.667 0.333 N 0.964 Z: 8 4.104 1.301 0.464 0.454 0.857 0.429 CA 0.996 Z: 11 2.361 1.444 0.519 0.215 0.800 0.400 CB 0.595 Z: 8 2.907 1.632 0.550 0.301 0.429 0.429 CB 1.265 Z: 6 3.169 1.626 0.604 0.378 0.800 0.400 CB 0.773 Z: 11 4.319 1.539 0.240 0.593 0.900 0.800 CB 0.727 7 residues pruned to eliminate duplicates Z: 6 2.180 1.986 -0.202 0.100 0.800 0.400 CB 1.282 Z: 11 10.526 1.950 0.795 0.395 0.800 0.400 CB 1.328 12 residues pruned to eliminate duplicates Z: 6 3.099 1.369 0.678 0.293 0.800 0.800 N 0.951 Z: 7 7.900 1.719 0.512 0.874 1.000 1.000 CB 0.903 Z: 8 4.037 1.378 1.462 0.280 0.571 0.286 CB 1.009 Z: 10 3.736 1.874 0.539 0.382 0.667 0.333 CB 0.735 Z: 6 2.167 1.568 -0.203 0.378 0.800 0.400 CB 1.103 6 1.445 1.641 -0.161 0.298 0.600 0.200 CB 0.980 ? Z: 7 5.793 1.701 0.840 0.435 0.667 0.333 O 1.212 7 residues pruned to eliminate duplicates Z: 12 3.256 1.549 0.173 0.324 0.727 0.182 CB 0.902 8 residues pruned to eliminate duplicates 6 1.107 1.392 0.078 0.374 0.600 0.400 N 0.629 ? Z: 6 2.745 1.706 -0.398 0.501 1.000 0.400 N 1.194 6 residues pruned to eliminate duplicates 6 1.188 1.311 0.080 0.478 0.600 0.600 C 0.639 ? 10 1.826 1.292 0.467 0.222 0.556 0.222 N 0.800 ? Z: 9 4.938 1.450 0.477 0.503 0.750 0.375 N 1.084 Z: 6 2.698 1.538 0.230 0.396 0.600 0.600 O 1.186 6 residues pruned to eliminate duplicates Z: 6 4.260 1.508 0.283 0.747 1.000 0.800 CB 0.790 6 residues pruned to eliminate duplicates Z: 7 2.912 1.569 -0.155 0.743 1.000 0.500 O 0.721 5 residues pruned to eliminate duplicates Z: 28 16.536 2.031 0.478 0.646 0.852 0.556 CB 1.087 28 residues pruned to eliminate duplicates Z: 14 9.279 1.831 0.602 0.381 0.769 0.462 CB 1.294 14 residues pruned to eliminate duplicates Z: 10 3.715 1.341 0.453 0.262 0.778 0.556 CB 1.073 Z: 8 2.061 1.370 0.244 0.295 0.714 0.286 CB 0.805 Z: 6 2.594 1.619 0.274 0.216 0.800 0.200 CB 0.982 Z: 6 2.356 1.367 0.301 0.230 0.800 0.400 CB 1.014 Z: 7 2.538 1.765 0.112 0.331 0.667 0.333 CB 0.953 Z: 6 4.045 1.551 0.470 0.439 0.800 0.400 CB 1.057 Z: 8 2.535 1.422 0.687 0.332 0.571 0.429 CB 0.839 Z: 6 5.225 1.542 0.687 0.374 0.800 0.400 O 1.285 Z: 6 3.545 1.535 0.159 0.558 0.800 0.600 O 1.053 Z: 11 8.303 1.630 0.638 0.595 0.800 0.500 CB 1.122 11 residues pruned to eliminate duplicates Z: 13 6.872 1.666 0.625 0.398 0.667 0.250 CB 1.224 10 residues pruned to eliminate duplicates Z: 6 4.082 1.619 0.050 0.613 1.000 0.800 CB 0.965 Z: 8 2.063 1.563 0.447 0.088 0.571 0.429 CB 1.026 8 residues pruned to eliminate duplicates Z: 7 3.699 1.547 0.804 0.249 0.833 0.500 CB 0.867 Z: 6 4.046 1.520 0.279 0.361 0.800 0.400 N 1.351 Z: 7 3.012 1.555 0.334 0.189 0.833 0.667 CB 1.032 Z: 8 4.274 1.596 0.622 0.381 0.714 0.429 CB 0.992 8 residues pruned to eliminate duplicates Z: 15 4.383 1.574 0.343 0.213 0.714 0.357 CB 1.089 15 residues pruned to eliminate duplicates Z: 6 4.282 1.374 0.320 0.756 1.000 0.800 O 0.841 Z: 13 5.437 1.574 0.270 0.376 0.667 0.333 CB 1.345 10 residues pruned to eliminate duplicates Z: 6 2.364 1.680 0.437 0.287 0.600 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 7 3.991 1.254 0.292 0.598 1.000 0.833 N 0.916 Z: 6 3.458 1.216 1.068 0.530 0.800 0.600 O 0.746 Z: 6 2.677 1.337 0.818 0.469 0.600 0.600 N 0.847 Z: 10 2.163 1.305 0.502 0.172 0.556 0.444 N 0.985 6 1.571 1.217 0.414 0.294 0.800 0.600 CB 0.643 ? Z: 11 8.016 1.893 0.307 0.536 0.900 0.600 CB 1.099 11 residues pruned to eliminate duplicates Z: 10 5.392 2.049 0.302 0.161 0.778 0.222 CB 1.310 10 residues pruned to eliminate duplicates Z: 7 5.955 1.590 0.315 0.762 0.833 0.500 CB 1.106 7 residues pruned to eliminate duplicates 6 1.677 1.517 -0.245 0.852 1.000 0.800 O 0.484 ? Z: 7 3.107 1.563 0.194 0.325 0.833 0.333 CB 0.989 6 residues pruned to eliminate duplicates Z: 10 6.211 1.864 0.311 0.321 0.889 0.111 N 1.160 Z: 7 5.620 1.661 0.493 0.498 0.833 0.333 CB 1.113 Z: 8 2.200 1.516 -0.081 0.283 0.714 0.429 CB 1.067 Z: 8 4.264 1.610 0.342 0.304 0.857 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 27 22.888 2.074 0.517 0.726 0.885 0.615 CB 1.316 38 residues pruned to eliminate duplicates Z: 11 3.470 1.727 0.077 0.212 0.600 0.300 CB 1.381 Z: 7 2.777 1.944 -0.095 0.420 0.667 0.667 CB 1.051 Z: 12 9.216 1.682 0.510 0.781 1.000 0.727 CB 0.854 12 residues pruned to eliminate duplicates Z: 7 2.931 1.529 0.367 0.143 0.833 0.167 N 1.069 Z: 6 3.607 1.734 0.351 0.408 0.800 0.400 CB 0.948 7 residues pruned to eliminate duplicates 6 1.512 1.489 0.321 0.100 0.600 0.400 O 0.955 ? Using tripeptides from previous cycle as seeds Z: 6 4.827 1.592 0.454 0.458 1.000 0.600 O 0.973 6 residues pruned to eliminate duplicates Z: 14 7.484 1.801 0.400 0.360 0.846 0.308 CB 1.132 12 residues pruned to eliminate duplicates Z: 11 7.969 1.695 -0.007 0.816 0.900 0.700 CB 1.264 11 residues pruned to eliminate duplicates Z: 7 6.739 1.931 0.044 0.741 0.833 0.667 CB 1.320 7 residues pruned to eliminate duplicates Z: 7 4.732 1.857 -0.070 0.574 0.833 0.500 CB 1.250 7 residues pruned to eliminate duplicates Z: 16 11.757 1.785 0.223 0.592 0.933 0.600 CB 1.365 15 residues pruned to eliminate duplicates Z: 14 17.172 1.924 0.415 0.784 0.923 0.538 CB 1.475 22 residues pruned to eliminate duplicates Z: 15 14.249 1.790 0.384 0.698 0.929 0.643 CB 1.381 15 residues pruned to eliminate duplicates Z: 10 11.214 1.827 0.353 0.683 1.000 0.667 N 1.279 10 residues pruned to eliminate duplicates Z: 11 9.261 1.844 0.361 0.583 0.800 0.400 N 1.346 11 residues pruned to eliminate duplicates Z: 7 4.855 1.913 -0.067 0.509 0.833 0.333 CB 1.322 7 residues pruned to eliminate duplicates Z: 9 8.795 1.702 0.569 0.586 0.875 0.125 N 1.226 9 residues pruned to eliminate duplicates Z: 10 11.190 1.851 0.642 0.447 0.889 0.333 N 1.457 10 residues pruned to eliminate duplicates Z: 12 9.646 1.756 0.441 0.728 0.727 0.364 N 1.286 11 residues pruned to eliminate duplicates Z: 7 4.805 1.471 0.481 0.601 0.833 0.500 CB 0.981 Z: 6 3.544 1.851 0.457 0.343 0.800 0.000 CB 0.871 6 residues pruned to eliminate duplicates Z: 9 8.476 1.945 0.140 0.556 0.875 0.375 CB 1.463 9 residues pruned to eliminate duplicates Z: 14 7.321 1.623 0.344 0.376 0.769 0.308 CB 1.380 21 residues pruned to eliminate duplicates Z: 6 2.872 1.348 0.475 0.318 1.000 0.600 CA 0.790 Z: 6 3.183 1.884 0.306 0.218 0.800 0.400 CB 1.007 Z: 6 3.477 1.773 0.036 0.326 0.800 0.800 N 1.280 5 residues pruned to eliminate duplicates Z: 6 2.259 1.562 0.793 0.356 0.400 0.200 N 1.054 6 residues pruned to eliminate duplicates Z: 6 3.278 1.801 0.225 0.412 0.600 0.400 CB 1.215 6 residues pruned to eliminate duplicates Z: 8 3.418 1.673 0.099 0.501 0.857 0.143 CB 0.818 5 residues pruned to eliminate duplicates Z: 8 5.192 1.595 0.355 0.510 0.857 0.143 CB 1.048 9 residues pruned to eliminate duplicates Z: 6 3.656 1.636 -0.243 0.655 1.000 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 6 4.491 1.632 0.635 0.319 0.800 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 13 7.919 1.899 0.377 0.320 0.833 0.167 CB 1.279 13 residues pruned to eliminate duplicates Z: 10 5.540 1.939 0.399 0.355 0.667 0.222 CB 1.194 10 residues pruned to eliminate duplicates Z: 6 2.728 1.881 0.043 0.251 0.600 0.200 CB 1.380 6 residues pruned to eliminate duplicates 7 1.763 1.858 0.163 0.169 0.500 0.333 CB 0.996 ? Z: 12 4.514 1.696 0.300 0.118 0.818 0.273 N 1.222 7 residues pruned to eliminate duplicates Z: 6 2.263 1.602 0.607 0.373 0.600 0.400 N 0.751 Z: 6 8.553 1.931 0.282 0.763 1.000 0.800 CB 1.224 7 residues pruned to eliminate duplicates Z: 9 12.514 1.653 0.680 0.747 1.000 0.625 O 1.278 7 residues pruned to eliminate duplicates Z: 6 8.519 1.312 1.144 0.747 1.000 0.600 O 1.087 6 residues pruned to eliminate duplicates Z: 10 2.691 1.515 0.520 0.251 0.556 0.556 O 0.933 10 residues pruned to eliminate duplicates Z: 11 4.826 1.708 0.098 0.299 0.800 0.100 N 1.272 9 residues pruned to eliminate duplicates Z: 11 6.403 1.661 0.282 0.481 0.800 0.300 CB 1.212 22 residues pruned to eliminate duplicates Z: 12 6.192 1.803 0.236 0.261 0.818 0.091 CB 1.345 4 residues pruned to eliminate duplicates Z: 6 3.442 1.424 0.530 0.394 0.800 0.400 N 0.988 6 residues pruned to eliminate duplicates Z: 10 4.192 1.813 0.258 0.231 0.778 0.222 N 1.077 10 residues pruned to eliminate duplicates Z: 13 4.473 1.728 0.168 0.219 0.750 0.167 CB 1.186 13 residues pruned to eliminate duplicates Z: 7 4.305 1.423 0.578 0.315 1.000 0.167 N 0.961 5 residues pruned to eliminate duplicates Z: 6 6.602 1.719 0.641 0.473 0.800 0.600 N 1.345 6 residues pruned to eliminate duplicates Z: 8 7.351 1.977 0.122 0.511 1.000 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 10 9.805 1.932 0.244 0.563 1.000 0.778 CB 1.280 11 residues pruned to eliminate duplicates Z: 7 3.581 1.489 0.364 0.421 0.833 0.667 CB 0.938 7 residues pruned to eliminate duplicates Z: 12 9.764 1.950 0.359 0.571 0.818 0.545 CB 1.268 13 residues pruned to eliminate duplicates 6 1.743 1.632 0.406 0.270 0.600 0.400 O 0.735 ? Z: 9 5.181 1.485 0.215 0.740 1.000 0.375 CB 0.818 Z: 6 6.009 1.701 0.682 0.756 1.000 0.400 CB 0.747 7 residues pruned to eliminate duplicates Z: 6 5.855 1.674 0.794 0.720 1.000 0.000 CB 0.715 6 residues pruned to eliminate duplicates Z: 8 5.731 1.706 0.653 0.554 0.714 0.429 CB 1.020 9 residues pruned to eliminate duplicates Z: 8 5.584 1.710 0.657 0.544 0.857 0.286 CB 0.832 8 residues pruned to eliminate duplicates Z: 8 3.761 1.680 0.537 0.227 0.571 0.143 N 1.324 7 residues pruned to eliminate duplicates Z: 6 3.413 1.736 0.425 0.317 0.600 0.200 CB 1.258 6 residues pruned to eliminate duplicates Z: 10 2.901 1.694 0.210 0.243 0.556 0.444 CB 1.144 7 residues pruned to eliminate duplicates Z: 6 8.646 1.572 0.548 0.784 1.000 0.600 CB 1.238 11 residues pruned to eliminate duplicates Z: 9 5.004 1.663 0.639 0.426 0.750 0.625 CB 0.934 Z: 7 6.758 1.674 0.655 0.406 0.833 0.333 N 1.319 Z: 10 3.200 1.466 0.502 0.254 0.667 0.333 CB 0.964 10 residues pruned to eliminate duplicates Z: 10 5.782 1.734 0.722 0.204 0.667 0.333 CB 1.376 26 residues pruned to eliminate duplicates Z: 7 4.613 1.549 0.716 0.261 0.833 0.500 N 1.118 6 residues pruned to eliminate duplicates Z: 7 5.747 1.863 -0.041 0.655 0.833 0.500 CB 1.365 7 residues pruned to eliminate duplicates Z: 17 7.609 1.716 0.068 0.483 0.875 0.562 CB 1.208 16 residues pruned to eliminate duplicates Z: 8 9.841 1.684 0.234 0.697 1.000 0.714 CB 1.495 8 residues pruned to eliminate duplicates Z: 9 12.559 1.982 0.133 0.665 1.000 0.875 CB 1.697 9 residues pruned to eliminate duplicates Z: 16 11.468 1.839 0.352 0.462 0.867 0.600 CB 1.427 15 residues pruned to eliminate duplicates Z: 7 13.784 1.859 0.516 0.727 1.000 0.500 N 1.627 7 residues pruned to eliminate duplicates Z: 14 10.562 1.825 0.272 0.509 0.846 0.615 N 1.478 17 residues pruned to eliminate duplicates Z: 7 8.090 1.873 0.548 0.504 0.833 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 18 7.059 1.738 0.148 0.395 0.706 0.588 N 1.359 18 residues pruned to eliminate duplicates Z: 7 8.984 2.011 0.618 0.488 0.833 0.500 CB 1.368 6 residues pruned to eliminate duplicates Z: 9 10.321 1.935 0.249 0.694 0.875 0.500 CB 1.444 9 residues pruned to eliminate duplicates Z: 8 12.134 2.002 0.467 0.732 0.857 0.571 CB 1.478 8 residues pruned to eliminate duplicates Z: 9 11.596 1.945 0.289 0.689 1.000 0.750 CB 1.376 9 residues pruned to eliminate duplicates Z: 11 9.491 1.782 0.327 0.572 1.000 0.500 CB 1.184 11 residues pruned to eliminate duplicates Z: 8 13.831 2.017 0.439 0.730 1.000 0.571 CB 1.464 8 residues pruned to eliminate duplicates Z: 11 8.008 1.686 0.191 0.570 1.000 0.500 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 7.835 1.744 0.352 0.632 0.900 0.500 CB 1.032 11 residues pruned to eliminate duplicates Z: 7 7.081 1.903 0.122 0.601 0.833 0.500 CB 1.476 Z: 8 7.951 1.869 0.524 0.571 0.714 0.429 CB 1.379 19 residues pruned to eliminate duplicates Z: 8 12.978 1.820 0.537 0.821 1.000 0.857 CB 1.327 8 residues pruned to eliminate duplicates Z: 20 11.375 1.759 0.652 0.458 0.789 0.421 CB 1.188 25 residues pruned to eliminate duplicates Z: 10 7.596 1.549 0.696 0.719 0.889 0.556 CB 0.890 10 residues pruned to eliminate duplicates Z: 6 4.416 1.644 0.355 0.585 0.800 0.600 CB 1.021 Z: 6 4.415 1.694 0.300 0.461 1.000 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 6 5.888 1.630 0.224 0.709 1.000 0.400 N 1.092 6 residues pruned to eliminate duplicates Z: 12 17.233 2.062 0.680 0.596 0.909 0.545 CB 1.506 12 residues pruned to eliminate duplicates Z: 10 4.329 2.017 0.218 0.175 0.556 0.444 CB 1.566 10 residues pruned to eliminate duplicates Z: 17 12.940 1.888 0.742 0.437 0.875 0.438 CB 1.200 17 residues pruned to eliminate duplicates Z: 9 6.911 2.003 0.398 0.289 0.750 0.250 N 1.475 9 residues pruned to eliminate duplicates Z: 17 14.198 1.964 0.659 0.460 0.875 0.500 CB 1.297 17 residues pruned to eliminate duplicates Z: 15 13.850 2.032 0.525 0.457 0.857 0.429 CB 1.456 15 residues pruned to eliminate duplicates Z: 13 12.963 1.945 0.775 0.491 0.917 0.583 N 1.193 12 residues pruned to eliminate duplicates Z: 15 19.394 2.000 0.653 0.644 1.000 0.571 CB 1.370 15 residues pruned to eliminate duplicates Z: 15 16.914 2.041 0.663 0.560 0.929 0.429 CB 1.354 15 residues pruned to eliminate duplicates Z: 10 10.884 1.976 0.780 0.516 0.667 0.222 O 1.523 10 residues pruned to eliminate duplicates Z: 15 17.182 1.993 0.591 0.688 0.857 0.714 CB 1.422 15 residues pruned to eliminate duplicates Z: 13 9.812 1.967 0.630 0.341 0.833 0.417 N 1.260 13 residues pruned to eliminate duplicates Z: 13 18.052 2.087 0.354 0.878 1.000 0.500 CB 1.338 13 residues pruned to eliminate duplicates Z: 12 14.268 2.056 0.462 0.887 0.909 0.818 CB 1.134 12 residues pruned to eliminate duplicates Z: 13 16.369 2.057 0.531 0.885 0.833 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 13 10.775 2.036 0.320 0.630 0.750 0.583 CB 1.366 13 residues pruned to eliminate duplicates Z: 13 19.167 2.039 0.621 0.873 0.917 0.667 CB 1.330 13 residues pruned to eliminate duplicates Z: 12 16.736 2.130 0.377 0.856 1.000 0.636 CB 1.269 12 residues pruned to eliminate duplicates Z: 13 13.622 2.046 0.371 0.736 0.917 0.500 CB 1.238 13 residues pruned to eliminate duplicates Z: 12 14.423 2.140 0.418 0.677 0.909 0.545 CB 1.339 12 residues pruned to eliminate duplicates Z: 19 13.560 1.806 0.438 0.671 0.833 0.556 CB 1.261 19 residues pruned to eliminate duplicates Z: 13 18.665 2.063 0.607 0.875 0.917 0.750 CB 1.289 13 residues pruned to eliminate duplicates Z: 15 16.512 1.989 0.603 0.835 1.000 0.714 CB 1.037 15 residues pruned to eliminate duplicates Z: 6 7.817 1.972 0.710 0.415 0.800 0.800 CB 1.416 6 residues pruned to eliminate duplicates Z: 13 8.189 1.930 0.383 0.406 0.833 0.583 CB 1.173 13 residues pruned to eliminate duplicates Z: 8 10.194 1.869 0.289 0.818 1.000 0.714 CB 1.214 10 residues pruned to eliminate duplicates Z: 9 9.271 1.796 0.324 0.809 1.000 0.625 CB 1.054 9 residues pruned to eliminate duplicates Z: 8 11.579 1.763 0.644 0.801 1.000 0.857 CB 1.161 8 residues pruned to eliminate duplicates Z: 10 10.775 1.883 0.511 0.809 0.778 0.667 CB 1.240 10 residues pruned to eliminate duplicates Z: 10 5.421 1.685 0.659 0.372 0.667 0.444 CB 1.112 10 residues pruned to eliminate duplicates Z: 10 6.794 1.837 0.183 0.688 0.889 0.333 CB 0.987 10 residues pruned to eliminate duplicates Z: 11 5.973 1.699 0.213 0.694 0.700 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 14 12.542 1.689 0.460 0.712 0.923 0.692 CB 1.261 9 residues pruned to eliminate duplicates Z: 9 10.365 1.645 0.484 0.844 0.875 0.625 O 1.276 10 residues pruned to eliminate duplicates Z: 8 11.921 1.949 0.583 0.772 0.857 0.857 CB 1.339 9 residues pruned to eliminate duplicates Z: 14 14.147 2.064 0.423 0.663 0.846 0.385 CB 1.358 14 residues pruned to eliminate duplicates Z: 16 9.710 1.966 0.248 0.413 0.933 0.400 CB 1.200 8 residues pruned to eliminate duplicates Z: 19 10.151 1.835 0.457 0.397 0.778 0.333 CB 1.283 17 residues pruned to eliminate duplicates Z: 13 17.681 1.981 0.705 0.692 0.833 0.500 CB 1.521 13 residues pruned to eliminate duplicates Z: 13 20.544 2.010 0.652 0.757 0.917 0.417 CB 1.549 25 residues pruned to eliminate duplicates Z: 12 11.873 2.021 0.475 0.551 0.818 0.182 N 1.396 12 residues pruned to eliminate duplicates Z: 11 12.052 2.073 0.416 0.641 0.800 0.600 N 1.423 11 residues pruned to eliminate duplicates Z: 16 15.809 2.189 0.370 0.669 0.867 0.267 CB 1.344 16 residues pruned to eliminate duplicates Z: 12 14.178 2.088 0.393 0.667 0.909 0.455 N 1.385 12 residues pruned to eliminate duplicates Z: 7 10.316 2.066 0.434 0.685 0.833 0.167 CB 1.439 7 residues pruned to eliminate duplicates Z: 15 7.964 1.657 0.489 0.426 0.857 0.357 CB 1.087 7 residues pruned to eliminate duplicates Z: 15 13.027 1.903 0.451 0.665 0.857 0.429 CB 1.263 15 residues pruned to eliminate duplicates Z: 8 11.946 2.187 0.220 0.595 1.000 0.143 CB 1.546 8 residues pruned to eliminate duplicates Z: 8 2.499 1.442 0.337 0.473 0.714 0.286 CB 0.705 7 residues pruned to eliminate duplicates Z: 14 15.114 2.021 0.363 0.642 0.923 0.615 CB 1.443 26 residues pruned to eliminate duplicates Z: 19 13.921 1.804 0.336 0.684 0.833 0.500 N 1.380 20 residues pruned to eliminate duplicates Z: 9 7.543 1.707 0.675 0.563 0.750 0.375 CB 1.170 9 residues pruned to eliminate duplicates Z: 20 16.093 1.866 0.449 0.676 0.842 0.526 N 1.379 21 residues pruned to eliminate duplicates Z: 14 13.685 1.961 0.450 0.581 0.846 0.462 CB 1.460 14 residues pruned to eliminate duplicates Z: 18 15.700 1.876 0.445 0.669 0.882 0.588 CB 1.362 18 residues pruned to eliminate duplicates Z: 17 12.513 1.906 0.259 0.694 0.812 0.312 N 1.344 17 residues pruned to eliminate duplicates Z: 17 12.807 1.912 0.513 0.567 0.750 0.375 CB 1.383 17 residues pruned to eliminate duplicates Z: 21 14.810 1.799 0.457 0.631 0.900 0.450 N 1.242 21 residues pruned to eliminate duplicates Z: 18 13.741 1.913 0.221 0.626 0.882 0.529 N 1.435 19 residues pruned to eliminate duplicates Z: 20 17.323 1.875 0.442 0.630 0.947 0.579 N 1.373 19 residues pruned to eliminate duplicates Z: 20 15.381 1.861 0.410 0.647 0.895 0.579 N 1.310 20 residues pruned to eliminate duplicates Z: 7 8.764 1.455 0.564 0.837 1.000 0.667 N 1.176 6 residues pruned to eliminate duplicates Z: 6 6.016 1.370 0.540 0.828 1.000 0.800 N 0.960 6 residues pruned to eliminate duplicates Z: 23 15.447 1.884 0.461 0.539 0.864 0.500 N 1.333 23 residues pruned to eliminate duplicates Z: 20 19.465 1.907 0.563 0.689 0.947 0.684 CB 1.330 20 residues pruned to eliminate duplicates Z: 8 9.462 1.844 0.373 0.755 0.857 0.429 N 1.313 8 residues pruned to eliminate duplicates Z: 12 7.730 1.789 0.310 0.507 0.818 0.364 CB 1.207 9 residues pruned to eliminate duplicates Z: 6 18.239 2.209 0.669 0.831 1.000 0.800 N 1.662 10 residues pruned to eliminate duplicates Z: 7 9.000 2.149 0.304 0.699 0.667 0.500 N 1.641 7 residues pruned to eliminate duplicates Z: 8 7.477 2.110 0.474 0.466 0.714 0.143 CB 1.317 8 residues pruned to eliminate duplicates Z: 13 10.234 1.932 0.349 0.542 0.833 0.500 CB 1.305 7 residues pruned to eliminate duplicates Z: 12 7.219 1.699 0.351 0.706 0.818 0.727 CB 0.960 8 residues pruned to eliminate duplicates Z: 13 7.906 1.711 0.294 0.566 1.000 0.333 CB 0.967 14 residues pruned to eliminate duplicates Z: 12 11.157 1.843 0.267 0.721 0.909 0.636 CB 1.297 12 residues pruned to eliminate duplicates Z: 12 10.224 1.744 0.369 0.692 1.000 0.364 CB 1.083 11 residues pruned to eliminate duplicates Z: 12 12.131 1.810 0.388 0.774 0.909 0.636 CB 1.257 12 residues pruned to eliminate duplicates Z: 11 10.092 1.849 0.303 0.696 0.900 0.400 CB 1.231 11 residues pruned to eliminate duplicates Z: 8 6.508 1.905 0.393 0.414 0.857 0.143 CB 1.184 8 residues pruned to eliminate duplicates Z: 11 7.029 1.828 0.390 0.630 0.700 0.300 CB 1.106 11 residues pruned to eliminate duplicates Z: 12 2.577 1.721 0.274 0.258 0.545 0.091 CB 0.858 12 residues pruned to eliminate duplicates Z: 9 4.945 1.696 0.272 0.510 0.875 0.250 CB 0.917 16 residues pruned to eliminate duplicates Z: 6 8.610 1.645 0.825 0.620 1.000 0.600 CB 1.145 6 residues pruned to eliminate duplicates Z: 8 6.849 1.633 0.577 0.534 1.000 0.429 N 0.973 7 residues pruned to eliminate duplicates Z: 8 6.704 1.502 0.663 0.575 0.857 0.429 CB 1.101 7 residues pruned to eliminate duplicates Z: 8 8.946 1.769 0.541 0.517 1.000 0.571 CB 1.220 7 residues pruned to eliminate duplicates Z: 9 7.794 1.709 0.364 0.579 1.000 0.500 CB 1.095 8 residues pruned to eliminate duplicates Z: 6 4.334 1.311 0.661 0.473 1.000 0.800 CA 0.915 6 residues pruned to eliminate duplicates Z: 11 4.815 1.986 0.187 0.283 0.700 0.400 CB 1.179 11 residues pruned to eliminate duplicates Z: 8 7.113 2.174 0.029 0.392 0.857 0.571 CB 1.571 8 residues pruned to eliminate duplicates Z: 10 4.752 2.056 0.059 0.369 0.778 0.556 CB 1.076 10 residues pruned to eliminate duplicates Z: 10 6.153 2.072 0.106 0.347 0.889 0.444 CB 1.189 10 residues pruned to eliminate duplicates Z: 8 4.831 1.837 0.408 0.305 0.571 0.429 N 1.534 8 residues pruned to eliminate duplicates Z: 10 7.717 1.585 0.382 0.472 1.000 0.444 CB 1.208 14 residues pruned to eliminate duplicates Z: 10 7.514 1.749 0.502 0.445 0.778 0.444 CB 1.297 9 residues pruned to eliminate duplicates Z: 6 13.642 2.048 0.361 0.798 1.000 0.600 CB 1.687 7 residues pruned to eliminate duplicates Z: 7 11.126 2.018 0.825 0.559 0.833 0.667 CB 1.397 7 residues pruned to eliminate duplicates Z: 9 6.422 1.837 0.260 0.543 0.750 0.500 CB 1.254 8 residues pruned to eliminate duplicates Z: 9 6.530 1.842 0.231 0.484 0.750 0.500 CB 1.379 9 residues pruned to eliminate duplicates Z: 17 6.120 1.807 0.529 0.307 0.625 0.375 CB 1.099 17 residues pruned to eliminate duplicates Z: 28 17.817 2.051 0.392 0.677 0.852 0.630 CB 1.198 28 residues pruned to eliminate duplicates Z: 29 17.382 2.053 0.519 0.528 0.893 0.607 CB 1.148 29 residues pruned to eliminate duplicates Z: 26 16.124 2.031 0.526 0.574 0.800 0.560 CB 1.210 26 residues pruned to eliminate duplicates Z: 15 21.041 2.151 0.718 0.723 0.857 0.571 CB 1.453 15 residues pruned to eliminate duplicates Z: 21 19.262 2.073 0.504 0.626 0.950 0.500 CB 1.292 21 residues pruned to eliminate duplicates Z: 18 18.153 2.064 0.603 0.658 0.824 0.529 CB 1.395 18 residues pruned to eliminate duplicates Z: 28 19.581 2.088 0.399 0.616 0.926 0.556 CB 1.248 28 residues pruned to eliminate duplicates Z: 16 23.328 2.180 0.593 0.757 0.933 0.667 CB 1.478 16 residues pruned to eliminate duplicates Z: 21 18.411 2.020 0.626 0.632 0.850 0.500 CB 1.303 21 residues pruned to eliminate duplicates Z: 28 18.025 2.043 0.541 0.561 0.815 0.444 CB 1.275 28 residues pruned to eliminate duplicates Z: 18 18.536 2.043 0.605 0.740 0.882 0.471 CB 1.254 18 residues pruned to eliminate duplicates Z: 29 16.603 1.999 0.486 0.558 0.857 0.500 CB 1.165 29 residues pruned to eliminate duplicates Z: 27 19.063 2.035 0.533 0.617 0.923 0.423 CB 1.162 27 residues pruned to eliminate duplicates Z: 28 19.038 2.034 0.480 0.621 0.926 0.630 CB 1.173 28 residues pruned to eliminate duplicates Z: 27 13.107 1.935 0.407 0.456 0.846 0.385 CB 1.167 27 residues pruned to eliminate duplicates Z: 28 20.510 2.095 0.491 0.620 0.926 0.556 CB 1.218 28 residues pruned to eliminate duplicates Z: 28 21.166 2.064 0.594 0.635 0.889 0.593 CB 1.227 28 residues pruned to eliminate duplicates Z: 27 22.902 2.119 0.495 0.672 0.923 0.615 CB 1.311 27 residues pruned to eliminate duplicates Z: 11 6.239 2.101 0.266 0.470 1.000 0.400 CB 0.765 11 residues pruned to eliminate duplicates Z: 30 18.764 2.047 0.442 0.582 0.931 0.552 CB 1.171 30 residues pruned to eliminate duplicates Z: 28 20.601 2.071 0.545 0.596 0.926 0.593 CB 1.222 28 residues pruned to eliminate duplicates Z: 28 21.828 2.095 0.566 0.677 0.852 0.667 CB 1.277 28 residues pruned to eliminate duplicates Z: 29 17.050 2.031 0.494 0.537 0.893 0.464 CB 1.146 29 residues pruned to eliminate duplicates Z: 29 17.907 2.003 0.553 0.658 0.929 0.393 CB 1.011 29 residues pruned to eliminate duplicates Z: 25 17.587 2.110 0.443 0.610 0.958 0.667 CB 1.108 25 residues pruned to eliminate duplicates Z: 8 11.762 2.078 0.447 0.493 1.000 0.429 CB 1.489 5 residues pruned to eliminate duplicates Z: 11 13.889 1.745 0.516 0.748 1.000 0.500 CB 1.330 11 residues pruned to eliminate duplicates Z: 15 7.923 1.863 0.328 0.468 0.857 0.214 N 1.032 15 residues pruned to eliminate duplicates Z: 9 10.253 1.962 0.418 0.492 0.875 0.625 CB 1.501 9 residues pruned to eliminate duplicates Z: 12 11.836 1.723 0.497 0.835 0.818 0.364 CB 1.267 12 residues pruned to eliminate duplicates Z: 10 14.389 2.038 0.481 0.684 0.889 0.556 N 1.509 10 residues pruned to eliminate duplicates Z: 8 9.598 1.796 0.737 0.719 0.857 0.714 N 1.113 7 residues pruned to eliminate duplicates Z: 9 13.793 1.937 0.692 0.788 0.875 0.875 CB 1.321 18 residues pruned to eliminate duplicates Z: 19 17.773 2.082 0.528 0.576 0.833 0.500 CB 1.468 22 residues pruned to eliminate duplicates Z: 12 10.067 1.884 0.383 0.836 0.909 0.818 CB 0.959 12 residues pruned to eliminate duplicates Z: 13 6.868 1.923 0.358 0.394 0.667 0.333 CB 1.273 13 residues pruned to eliminate duplicates Z: 17 12.281 2.038 0.556 0.428 0.812 0.562 CB 1.284 17 residues pruned to eliminate duplicates Z: 21 14.365 1.958 0.415 0.488 0.850 0.600 CB 1.381 21 residues pruned to eliminate duplicates Z: 8 6.550 2.152 0.073 0.466 0.857 0.429 CB 1.294 8 residues pruned to eliminate duplicates Z: 17 10.002 1.957 0.308 0.408 0.875 0.312 CB 1.229 17 residues pruned to eliminate duplicates Z: 18 10.390 1.909 0.368 0.370 0.882 0.529 CB 1.258 18 residues pruned to eliminate duplicates Z: 10 11.292 2.184 0.403 0.465 0.889 0.556 CB 1.433 10 residues pruned to eliminate duplicates Z: 6 2.781 1.443 0.508 0.291 0.600 0.600 N 1.205 6 residues pruned to eliminate duplicates Z: 12 10.611 1.885 0.523 0.585 0.909 0.636 CB 1.129 12 residues pruned to eliminate duplicates Z: 11 9.307 1.901 0.416 0.608 0.900 0.700 CB 1.097 11 residues pruned to eliminate duplicates Z: 11 7.679 1.861 0.438 0.488 0.800 0.700 CB 1.148 11 residues pruned to eliminate duplicates Z: 9 8.374 1.849 0.635 0.504 0.875 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 13 8.161 1.834 0.500 0.464 0.833 0.417 CB 1.066 13 residues pruned to eliminate duplicates Z: 18 9.297 1.762 0.337 0.518 0.824 0.353 CB 1.142 19 residues pruned to eliminate duplicates Z: 7 5.906 1.662 0.498 0.431 0.833 0.333 O 1.249 7 residues pruned to eliminate duplicates Z: 16 10.421 1.717 0.286 0.490 0.867 0.067 N 1.421 16 residues pruned to eliminate duplicates Z: 12 16.217 1.951 0.702 0.573 0.909 0.273 CB 1.509 13 residues pruned to eliminate duplicates Z: 10 9.747 1.904 0.101 0.590 0.889 0.333 CB 1.599 10 residues pruned to eliminate duplicates Z: 14 9.667 1.816 0.417 0.401 0.846 0.308 N 1.366 14 residues pruned to eliminate duplicates Z: 17 9.903 1.791 0.569 0.438 0.750 0.312 CB 1.253 17 residues pruned to eliminate duplicates Z: 14 10.150 1.894 0.410 0.488 0.769 0.462 CB 1.388 14 residues pruned to eliminate duplicates Z: 11 12.166 1.957 0.433 0.542 0.900 0.500 N 1.463 11 residues pruned to eliminate duplicates Z: 15 11.162 1.894 0.410 0.588 0.786 0.286 CB 1.307 15 residues pruned to eliminate duplicates Z: 18 10.133 1.752 0.291 0.548 0.824 0.471 CB 1.259 17 residues pruned to eliminate duplicates Z: 8 8.830 1.894 0.300 0.663 0.857 0.571 CB 1.360 7 residues pruned to eliminate duplicates Z: 10 9.470 1.773 0.315 0.575 0.889 0.333 CB 1.418 8 residues pruned to eliminate duplicates Z: 8 4.495 1.752 0.343 0.490 0.714 0.429 CB 1.021 Z: 9 4.455 1.759 0.101 0.443 1.000 0.250 CB 0.863 Z: 7 4.446 1.703 0.063 0.486 1.000 0.333 CB 1.018 33 residues pruned to eliminate duplicates Z: 7 4.380 1.559 0.753 0.412 0.667 0.333 CB 1.075 7 residues pruned to eliminate duplicates Z: 13 7.860 2.006 0.770 0.425 0.667 0.500 CB 1.036 13 residues pruned to eliminate duplicates 456 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 8 D: 10 E: 6 F: 10 G: 6 H: 6 I: 6 J: 7 K: 11 L: 12 M: 27 N: 8 O: 18 P: 11 Q: 6 R: 9 S: 8 T: 10 U: 12 V: 11 W: 6 X: 7 Y: 6 Z: 10 Z: 10 Z: 16 Z: 9 Z: 15 Z: 13 Z: 12 Z: 13 Z: 30 Z: 21 Z: 8 Z: 10 Z: 9 Z: 19 Z: 17 Z: 6 CC for partial structure against native data = 16.86 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.470, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.745 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 896 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 17.834 2.086 0.812 0.830 0.786 0.500 CB 1.206 B: 9 5.889 2.071 0.294 0.288 0.625 0.500 CB 1.579 C: 8 16.714 2.107 0.605 0.852 1.000 0.714 CB 1.382 D: 9 3.827 1.978 0.381 0.186 0.500 0.250 CB 1.443 9 residues pruned to eliminate duplicates E: 8 9.081 1.900 0.612 0.458 0.857 0.714 CB 1.365 6 residues pruned to eliminate duplicates F: 7 6.413 1.932 0.065 0.489 0.833 0.667 CB 1.544 G: 14 12.191 1.863 0.450 0.684 0.769 0.538 N 1.375 H: 7 6.823 1.881 0.175 0.462 0.833 0.500 CB 1.571 I: 6 5.543 2.082 0.148 0.624 0.800 0.400 CB 1.153 J: 14 15.857 1.992 0.416 0.634 1.000 0.615 CB 1.375 K: 7 4.791 1.935 0.200 0.457 0.667 0.500 CB 1.320 L: 11 6.934 2.067 -0.081 0.823 0.900 0.600 CB 0.970 M: 16 17.743 1.994 0.527 0.853 0.933 0.400 CB 1.191 16 residues pruned to eliminate duplicates N: 6 5.328 1.545 0.646 0.640 0.800 0.600 N 1.028 O: 6 4.723 1.691 0.267 0.480 1.000 0.400 CB 1.006 P: 12 13.307 2.015 0.569 0.804 0.909 0.545 CB 1.070 Q: 10 8.258 2.089 0.265 0.496 0.778 0.667 CB 1.345 R: 7 3.356 1.643 0.267 0.488 0.833 0.333 CB 0.800 S: 6 11.730 2.117 0.234 0.869 1.000 1.000 N 1.467 T: 15 17.580 1.921 0.377 0.754 0.929 0.786 CB 1.525 14 residues pruned to eliminate duplicates U: 12 16.227 2.185 0.481 0.548 0.909 0.273 CB 1.587 12 residues pruned to eliminate duplicates V: 10 3.127 1.535 0.275 0.320 0.667 0.444 CB 0.975 W: 8 4.619 1.729 -0.029 0.449 0.857 0.571 CB 1.278 6 residues pruned to eliminate duplicates 6 1.067 1.991 -0.257 0.298 0.600 0.600 CB 0.674 ? X: 13 9.573 1.958 0.571 0.412 0.833 0.333 CB 1.182 Y: 15 13.821 1.813 0.422 0.630 1.000 0.786 CB 1.268 13 residues pruned to eliminate duplicates Z: 15 7.477 1.992 0.041 0.504 0.786 0.286 CB 1.222 Z: 11 6.553 1.809 0.565 0.726 0.700 0.400 N 0.853 11 residues pruned to eliminate duplicates Z: 14 12.343 2.009 0.380 0.848 1.000 0.923 CB 0.916 Z: 10 8.403 1.878 0.251 0.639 0.889 0.889 CB 1.177 6 residues pruned to eliminate duplicates Z: 8 7.403 1.912 0.542 0.535 0.857 0.714 CB 1.070 Z: 9 5.419 1.841 0.040 0.662 1.000 0.750 CB 0.861 Z: 7 6.487 1.740 0.681 0.638 0.833 0.500 CB 0.955 7 residues pruned to eliminate duplicates Z: 12 11.935 1.838 0.629 0.787 0.909 0.545 CB 1.027 Z: 9 5.041 1.781 0.295 0.282 0.750 0.375 N 1.318 Z: 10 9.282 1.880 0.316 0.538 0.889 0.444 CB 1.355 10 residues pruned to eliminate duplicates Z: 12 8.890 1.863 0.487 0.429 0.909 0.636 CB 1.145 Z: 10 5.401 1.719 0.393 0.370 0.778 0.333 CB 1.111 Z: 14 21.903 2.156 0.560 0.848 1.000 0.846 CB 1.340 15 residues pruned to eliminate duplicates Z: 10 5.344 1.787 0.150 0.497 0.889 0.556 CB 0.979 8 residues pruned to eliminate duplicates Z: 14 7.714 1.876 0.350 0.357 0.769 0.462 CB 1.282 12 residues pruned to eliminate duplicates Z: 10 7.862 1.908 0.221 0.490 0.889 0.556 CB 1.278 9 residues pruned to eliminate duplicates Z: 9 10.703 2.030 0.480 0.628 1.000 0.750 CB 1.116 12 residues pruned to eliminate duplicates Z: 9 8.126 1.913 0.089 0.533 1.000 0.500 CB 1.336 Z: 10 5.103 2.017 -0.142 0.720 1.000 0.444 CB 0.806 Z: 13 11.474 1.853 0.334 0.472 0.917 0.417 CB 1.503 Z: 9 10.623 1.734 0.699 0.373 1.000 0.500 CB 1.461 Z: 6 3.145 1.854 -0.026 0.481 0.600 0.400 CB 1.323 Z: 9 4.656 1.697 0.658 0.333 0.625 0.250 N 1.124 Z: 6 7.248 1.617 0.332 0.719 1.000 0.800 CA 1.234 Z: 6 11.124 1.990 0.500 0.483 1.000 0.400 CB 1.696 7 residues pruned to eliminate duplicates Z: 6 10.227 1.941 0.402 0.733 1.000 0.800 CB 1.363 Z: 9 4.271 1.698 0.373 0.305 0.625 0.250 CB 1.287 8 residues pruned to eliminate duplicates Z: 12 11.043 1.725 0.643 0.837 0.909 0.545 CB 0.966 Z: 8 8.362 1.773 0.170 0.822 0.857 0.714 O 1.345 Z: 10 6.841 1.831 0.308 0.555 0.778 0.444 CB 1.161 Z: 10 6.954 1.958 0.024 0.448 0.889 0.444 CB 1.372 8 residues pruned to eliminate duplicates Z: 10 6.279 2.034 0.296 0.379 0.667 0.333 CB 1.354 10 residues pruned to eliminate duplicates Z: 13 9.756 1.909 0.168 0.763 1.000 0.750 CB 1.000 21 residues pruned to eliminate duplicates Z: 14 14.621 1.912 0.040 0.801 1.000 0.615 CB 1.567 14 residues pruned to eliminate duplicates Z: 10 15.038 2.195 0.275 0.627 0.889 0.667 CB 1.787 10 residues pruned to eliminate duplicates Z: 8 7.783 2.018 0.216 0.754 0.714 0.429 CB 1.338 7 residues pruned to eliminate duplicates Z: 16 12.295 1.658 0.200 0.798 1.000 0.733 CB 1.230 16 residues pruned to eliminate duplicates Z: 11 13.412 2.054 0.433 0.819 0.800 0.400 N 1.366 11 residues pruned to eliminate duplicates Z: 6 4.832 1.577 0.655 0.431 0.800 0.200 N 1.111 6 residues pruned to eliminate duplicates Z: 7 10.553 1.966 0.618 0.703 0.833 0.500 CB 1.350 Z: 7 4.105 2.040 -0.089 0.508 0.833 0.833 CB 1.073 Z: 10 10.115 1.878 0.508 0.561 0.778 0.667 CB 1.443 11 residues pruned to eliminate duplicates Z: 6 2.963 1.650 -0.013 0.730 0.600 0.600 O 1.103 Z: 19 10.797 1.768 0.233 0.662 0.833 0.444 N 1.206 Z: 13 14.270 1.813 0.836 0.790 0.833 0.667 CB 1.151 9 residues pruned to eliminate duplicates Z: 12 6.423 1.717 0.496 0.379 0.909 0.636 CB 0.944 12 residues pruned to eliminate duplicates Z: 6 4.836 1.816 -0.027 0.694 1.000 0.400 CB 1.025 Z: 31 9.814 1.838 0.311 0.319 0.800 0.300 CB 1.135 Z: 8 5.374 1.840 0.738 0.341 0.714 0.429 N 1.057 Z: 10 16.521 1.905 0.718 0.759 0.889 0.778 O 1.504 8 residues pruned to eliminate duplicates Z: 15 16.499 1.833 0.453 0.907 1.000 0.929 CB 1.176 14 residues pruned to eliminate duplicates Z: 7 5.936 1.724 0.568 0.236 0.833 0.667 N 1.461 Z: 7 6.435 1.858 0.000 0.566 1.000 0.500 O 1.326 Z: 7 4.966 1.814 0.154 0.503 0.833 0.833 CB 1.159 6 residues pruned to eliminate duplicates Z: 10 11.444 1.728 0.455 0.888 1.000 1.000 CB 1.093 Z: 7 6.272 1.653 0.486 0.762 0.667 0.500 CB 1.240 Z: 27 22.220 2.123 0.567 0.725 0.846 0.615 CB 1.263 45 residues pruned to eliminate duplicates Z: 7 10.900 1.708 0.664 0.791 0.833 0.667 O 1.455 Z: 12 12.001 1.879 0.710 0.823 0.909 0.818 CB 0.937 12 residues pruned to eliminate duplicates Z: 14 3.700 1.452 0.521 0.268 0.538 0.385 CB 1.124 Z: 7 4.482 1.569 0.349 0.493 0.833 0.500 CB 1.045 Z: 8 7.815 1.964 0.414 0.450 0.714 0.714 CB 1.567 Z: 9 5.304 1.780 0.132 0.537 0.750 0.625 CB 1.197 Z: 8 8.860 2.002 0.149 0.819 0.857 0.857 CB 1.288 9 residues pruned to eliminate duplicates Z: 10 5.679 2.086 0.362 0.359 0.778 0.444 CB 0.998 9 residues pruned to eliminate duplicates Z: 11 5.413 1.623 0.457 0.534 0.800 0.600 CB 0.875 Z: 6 2.997 1.739 0.264 0.564 0.800 0.600 CB 0.716 Z: 16 12.558 1.768 0.361 0.703 0.867 0.600 CB 1.292 14 residues pruned to eliminate duplicates Z: 15 14.802 1.886 0.452 0.734 0.857 0.643 CB 1.365 14 residues pruned to eliminate duplicates Z: 12 11.046 1.834 0.489 0.595 0.818 0.545 O 1.362 8 residues pruned to eliminate duplicates Z: 14 15.291 1.956 0.317 0.910 1.000 0.923 CB 1.168 14 residues pruned to eliminate duplicates Z: 17 9.862 1.755 0.187 0.524 0.875 0.625 CB 1.320 15 residues pruned to eliminate duplicates Z: 19 16.101 1.920 0.510 0.832 0.889 0.611 CB 1.105 19 residues pruned to eliminate duplicates Z: 7 8.594 1.843 0.516 0.639 0.833 0.500 CB 1.322 Z: 13 14.435 1.881 0.479 0.836 0.917 0.583 N 1.223 13 residues pruned to eliminate duplicates Z: 8 7.883 1.564 0.319 0.748 0.857 0.429 O 1.351 Z: 6 4.639 1.550 0.512 0.492 1.000 0.600 CB 0.892 Z: 7 2.896 1.629 0.360 0.458 0.833 0.500 CB 0.669 6 residues pruned to eliminate duplicates Z: 6 3.504 2.087 0.069 0.275 0.600 0.200 N 1.511 Z: 10 7.044 1.894 0.285 0.596 0.889 0.444 CB 0.990 8 residues pruned to eliminate duplicates Z: 11 7.683 1.960 0.350 0.468 0.900 0.700 CB 1.054 11 residues pruned to eliminate duplicates Z: 10 9.825 1.915 0.238 0.750 0.889 0.667 CB 1.244 10 residues pruned to eliminate duplicates Z: 6 3.117 2.068 -0.005 0.653 0.800 0.800 CB 0.734 Z: 7 4.100 1.714 0.014 0.684 1.000 0.667 O 0.813 Z: 7 4.408 2.006 0.200 0.395 0.833 0.500 CB 1.002 7 residues pruned to eliminate duplicates Z: 6 2.432 1.599 0.480 0.293 0.600 0.400 CB 0.966 Z: 10 7.327 2.078 0.393 0.471 0.778 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 6 7.560 1.739 0.468 0.824 0.800 0.800 N 1.250 6 residues pruned to eliminate duplicates Z: 15 7.127 1.685 0.194 0.679 0.857 0.571 CB 0.937 9 residues pruned to eliminate duplicates Z: 8 6.104 1.761 0.790 0.403 0.571 0.429 CB 1.419 8 residues pruned to eliminate duplicates Z: 7 7.046 1.891 0.055 0.732 0.833 0.667 CB 1.403 7 residues pruned to eliminate duplicates Z: 6 3.887 2.047 0.068 0.490 0.600 0.600 CB 1.339 Z: 8 4.944 1.544 0.355 0.595 0.857 0.429 CB 0.951 7 residues pruned to eliminate duplicates Z: 9 5.519 1.870 0.085 0.592 0.875 0.375 CB 1.006 9 residues pruned to eliminate duplicates Z: 9 8.429 1.553 0.525 0.657 0.875 0.625 N 1.243 Z: 10 3.695 1.645 0.457 0.303 0.778 0.444 CB 0.822 Z: 15 11.684 1.640 0.430 0.834 0.786 0.786 CB 1.270 12 residues pruned to eliminate duplicates Z: 12 8.249 1.626 0.413 0.730 0.909 0.545 N 0.968 12 residues pruned to eliminate duplicates Z: 11 14.244 1.888 0.803 0.635 0.900 0.400 CB 1.295 18 residues pruned to eliminate duplicates Z: 10 4.208 1.910 0.006 0.527 0.778 0.444 CB 0.915 10 residues pruned to eliminate duplicates Z: 10 9.787 1.950 0.469 0.537 0.889 0.444 CB 1.235 11 residues pruned to eliminate duplicates Z: 7 5.035 1.735 0.340 0.389 0.833 0.500 N 1.194 Z: 13 4.961 1.609 0.203 0.321 0.750 0.250 CB 1.200 Z: 19 13.377 1.779 0.540 0.788 0.722 0.611 N 1.237 20 residues pruned to eliminate duplicates Z: 6 6.425 1.753 0.254 0.656 0.800 0.400 O 1.413 5 residues pruned to eliminate duplicates Z: 9 9.326 1.743 0.474 0.573 0.875 0.500 CB 1.367 9 residues pruned to eliminate duplicates Z: 11 16.726 1.897 0.560 0.827 1.000 0.700 N 1.347 11 residues pruned to eliminate duplicates Z: 8 5.497 1.787 0.457 0.632 0.571 0.429 CB 1.233 7 1.832 1.763 -0.252 0.464 0.833 0.500 CB 0.706 ? Z: 7 3.513 1.935 0.515 0.396 0.500 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 9 3.675 1.245 0.389 0.447 1.000 0.500 CB 0.793 Z: 12 4.264 1.563 0.264 0.448 0.636 0.455 CB 1.079 Z: 9 3.861 1.712 0.621 0.528 0.625 0.500 CB 0.766 9 residues pruned to eliminate duplicates Z: 6 7.468 2.071 -0.007 0.782 1.000 0.800 CB 1.267 Z: 16 7.221 1.821 0.183 0.438 0.733 0.600 CB 1.258 16 residues pruned to eliminate duplicates Z: 13 12.161 1.873 0.433 0.782 0.833 0.667 N 1.225 13 residues pruned to eliminate duplicates Z: 10 6.729 1.844 0.185 0.657 0.889 0.556 CB 0.999 10 residues pruned to eliminate duplicates Z: 6 8.478 1.898 0.511 0.721 1.000 0.600 CB 1.083 7 residues pruned to eliminate duplicates Z: 6 3.833 1.694 0.204 0.444 0.800 0.600 N 1.112 Z: 9 7.111 2.159 0.480 0.391 0.750 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 9 7.851 1.980 0.275 0.688 0.625 0.625 CB 1.482 9 residues pruned to eliminate duplicates Z: 7 4.928 1.618 0.330 0.594 0.833 0.500 CB 1.026 5 residues pruned to eliminate duplicates Z: 7 2.490 1.855 0.482 0.286 0.500 0.333 N 0.940 Z: 7 6.214 1.604 0.575 0.287 1.000 0.333 N 1.276 Z: 26 20.389 2.097 0.533 0.680 0.880 0.640 CB 1.222 26 residues pruned to eliminate duplicates Z: 8 3.606 1.768 0.252 0.391 0.714 0.286 CB 0.968 Z: 13 9.003 1.937 0.295 0.545 0.917 0.667 N 1.081 19 residues pruned to eliminate duplicates Z: 11 4.117 1.564 0.243 0.321 0.700 0.300 CB 1.165 Z: 10 3.358 1.685 0.359 0.275 0.667 0.111 CB 0.946 Z: 8 4.788 1.651 0.353 0.272 0.857 0.429 CB 1.225 6 residues pruned to eliminate duplicates Z: 6 4.161 1.255 0.772 0.640 0.800 0.400 O 0.918 Z: 6 3.939 1.511 0.464 0.295 0.800 0.400 O 1.252 Z: 6 3.080 1.615 0.482 0.872 1.000 1.000 CB 0.419 Z: 8 3.623 1.732 -0.046 0.542 0.857 0.571 CB 0.928 Z: 7 9.892 1.790 0.526 0.764 0.833 0.500 CB 1.403 7 residues pruned to eliminate duplicates Z: 6 6.861 1.821 0.009 0.804 1.000 1.000 CB 1.281 6 residues pruned to eliminate duplicates Z: 6 3.802 1.869 0.300 0.562 0.600 0.400 CB 1.098 Z: 15 9.845 1.823 0.291 0.482 0.786 0.571 CB 1.450 15 residues pruned to eliminate duplicates Z: 13 6.659 1.686 0.380 0.433 0.833 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 6 4.622 1.792 0.270 0.418 0.800 0.800 CB 1.237 Z: 6 3.486 1.365 0.889 0.300 0.800 0.800 CB 0.945 Z: 6 9.499 1.929 0.215 0.837 1.000 0.800 CB 1.356 6 residues pruned to eliminate duplicates Z: 10 5.946 1.699 0.341 0.380 0.778 0.333 N 1.272 10 residues pruned to eliminate duplicates Z: 6 3.859 1.606 0.100 0.642 0.800 0.400 N 1.070 5 residues pruned to eliminate duplicates Z: 7 4.799 1.536 0.286 0.427 1.000 0.333 CB 1.070 Z: 7 4.966 1.803 0.386 0.302 0.833 0.333 CB 1.214 Z: 6 4.715 1.917 -0.083 0.309 1.000 0.600 N 1.483 Z: 6 10.457 1.922 0.437 0.725 1.000 0.800 CB 1.382 6 residues pruned to eliminate duplicates Z: 10 2.477 1.373 0.045 0.237 0.778 0.556 CB 1.004 Z: 13 17.235 1.938 0.601 0.887 1.000 0.833 CB 1.156 13 residues pruned to eliminate duplicates Z: 7 8.955 1.953 0.461 0.833 1.000 0.833 CB 0.961 7 residues pruned to eliminate duplicates Z: 12 16.247 2.058 0.419 0.623 1.000 0.636 CB 1.493 12 residues pruned to eliminate duplicates Z: 9 3.956 1.380 0.706 0.296 0.750 0.375 N 0.995 Z: 7 4.378 1.788 0.374 0.305 0.833 0.167 CB 1.085 Z: 6 6.409 1.702 0.737 0.464 0.800 0.600 CB 1.256 Z: 12 2.802 1.605 0.065 0.263 0.727 0.273 CB 0.891 Z: 13 13.763 1.855 0.441 0.788 0.833 0.667 CB 1.385 15 residues pruned to eliminate duplicates Z: 10 4.893 1.902 0.238 0.527 0.667 0.333 CB 1.012 Z: 12 3.556 1.593 0.628 0.205 0.636 0.182 N 0.922 Z: 7 14.044 1.901 0.640 0.713 1.000 0.500 CB 1.516 9 residues pruned to eliminate duplicates Z: 15 9.048 1.814 0.331 0.475 0.857 0.571 CB 1.199 7 residues pruned to eliminate duplicates Z: 9 12.769 1.878 0.478 0.697 1.000 0.500 CB 1.358 9 residues pruned to eliminate duplicates Z: 12 13.725 1.852 0.893 0.600 0.727 0.455 CB 1.477 12 residues pruned to eliminate duplicates Z: 6 8.683 1.952 0.713 0.710 0.800 0.600 CB 1.200 6 residues pruned to eliminate duplicates Z: 17 6.592 1.499 0.387 0.460 0.750 0.375 N 1.101 17 residues pruned to eliminate duplicates Z: 6 11.032 1.823 0.550 0.841 1.000 0.800 CB 1.302 7 residues pruned to eliminate duplicates Z: 10 5.726 1.784 0.061 0.499 0.889 0.556 CB 1.136 Z: 6 3.877 1.644 0.701 0.317 0.800 0.600 CB 0.949 Z: 13 13.232 1.852 0.662 0.559 0.833 0.583 CB 1.406 12 residues pruned to eliminate duplicates Z: 6 2.316 1.581 0.402 0.350 0.600 0.600 CB 0.916 6 residues pruned to eliminate duplicates Z: 16 23.652 2.077 0.642 0.838 0.933 0.733 CB 1.434 18 residues pruned to eliminate duplicates Z: 13 6.207 1.688 0.358 0.427 0.750 0.417 CB 1.124 9 residues pruned to eliminate duplicates Z: 6 2.326 1.761 -0.129 0.710 0.800 0.800 CB 0.700 Z: 6 4.146 1.724 0.039 0.535 1.000 0.600 CB 1.000 Z: 6 4.851 1.728 0.116 0.513 1.000 0.400 N 1.111 13 residues pruned to eliminate duplicates Z: 6 6.015 1.926 0.364 0.567 0.800 0.400 CB 1.200 10 1.837 1.534 0.760 0.188 0.444 0.444 CB 0.742 ? Z: 6 9.058 1.846 0.245 0.758 1.000 0.600 CB 1.401 5 residues pruned to eliminate duplicates Z: 10 5.614 2.044 -0.025 0.813 0.889 0.778 CB 0.804 10 residues pruned to eliminate duplicates Z: 8 6.814 1.947 0.350 0.706 0.857 0.571 CB 0.948 8 residues pruned to eliminate duplicates Z: 6 5.804 1.818 0.462 0.826 1.000 1.000 CB 0.736 6 residues pruned to eliminate duplicates Z: 7 7.048 1.884 0.446 0.663 1.000 0.833 CB 0.908 7 residues pruned to eliminate duplicates Z: 7 2.733 1.420 0.453 0.519 0.500 0.333 CB 1.061 Z: 7 10.384 1.750 0.483 0.864 1.000 1.000 N 1.197 7 residues pruned to eliminate duplicates Z: 14 9.520 1.807 0.338 0.827 1.000 0.846 CB 0.823 6 residues pruned to eliminate duplicates Z: 18 21.082 2.003 0.743 0.684 0.882 0.765 CB 1.401 17 residues pruned to eliminate duplicates 6 1.842 1.449 -0.143 0.296 0.800 0.800 CB 1.041 ? Z: 6 3.431 1.835 0.432 0.647 0.600 0.400 CB 0.849 6 residues pruned to eliminate duplicates Z: 20 6.943 1.783 0.232 0.559 0.737 0.211 CB 0.930 20 residues pruned to eliminate duplicates Z: 7 2.908 1.411 0.648 0.413 0.667 0.667 N 0.839 Z: 7 4.674 1.972 0.095 0.394 0.833 0.500 CB 1.186 8 residues pruned to eliminate duplicates Z: 15 12.358 1.741 0.381 0.653 1.000 0.429 N 1.191 15 residues pruned to eliminate duplicates Z: 10 7.226 1.598 0.488 0.466 0.889 0.556 O 1.179 Z: 8 13.139 1.729 0.636 0.866 1.000 0.714 N 1.285 8 residues pruned to eliminate duplicates Z: 7 4.778 1.790 0.143 0.616 0.833 0.667 CB 1.025 Z: 28 23.690 2.079 0.529 0.677 0.889 0.519 CB 1.370 27 residues pruned to eliminate duplicates Z: 13 8.815 1.615 0.280 0.480 1.000 0.583 N 1.256 20 residues pruned to eliminate duplicates Z: 7 3.435 1.322 0.312 0.352 0.833 0.167 N 1.139 Z: 14 15.182 1.916 0.382 0.876 0.923 0.846 CB 1.252 14 residues pruned to eliminate duplicates Z: 6 2.516 1.575 0.251 0.395 0.600 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 14 16.152 1.887 0.485 0.792 1.000 0.769 CB 1.237 14 residues pruned to eliminate duplicates Z: 8 4.438 1.685 0.336 0.415 0.857 0.571 CB 0.950 Z: 8 12.556 2.026 0.858 0.515 1.000 0.714 CB 1.242 8 residues pruned to eliminate duplicates Z: 13 4.378 1.397 0.467 0.401 0.750 0.500 N 0.913 Z: 6 3.335 1.554 0.641 0.256 0.600 0.200 C 1.289 Z: 18 6.092 1.668 0.552 0.283 0.706 0.353 N 1.033 Z: 6 4.984 1.909 0.353 0.416 0.800 0.400 CB 1.178 9 1.610 1.677 0.121 0.179 0.500 0.375 CB 0.893 ? Z: 10 4.961 1.789 0.260 0.372 0.778 0.444 CB 1.082 Z: 6 2.598 1.195 0.353 0.347 1.000 0.400 CB 0.849 Z: 7 3.070 1.837 0.112 0.216 0.833 0.500 CB 1.028 6 residues pruned to eliminate duplicates Z: 10 6.960 1.642 0.163 0.636 0.889 0.444 N 1.203 Z: 6 4.987 1.753 0.073 0.824 1.000 1.000 CB 0.895 Z: 13 9.581 1.775 0.394 0.428 0.833 0.417 N 1.445 13 residues pruned to eliminate duplicates Z: 8 6.591 1.701 0.087 0.639 1.000 0.857 CB 1.182 5 residues pruned to eliminate duplicates Z: 6 3.590 1.360 0.225 0.482 0.800 0.600 O 1.227 Z: 9 6.103 1.525 0.258 0.500 1.000 0.250 O 1.125 Z: 8 5.948 1.526 0.265 0.823 1.000 0.714 CB 0.880 Z: 8 3.637 1.475 0.494 0.288 0.714 0.286 CB 1.109 Z: 9 4.243 1.671 0.386 0.380 0.750 0.500 CB 0.981 9 residues pruned to eliminate duplicates Z: 7 5.343 1.629 0.357 0.627 0.833 0.500 N 1.050 10 residues pruned to eliminate duplicates Z: 6 3.597 1.230 0.367 0.625 1.000 0.400 CB 0.851 Z: 11 4.902 1.651 0.256 0.399 0.900 0.500 CB 0.924 8 residues pruned to eliminate duplicates Z: 6 4.754 1.456 0.272 0.376 1.000 0.600 N 1.311 Z: 6 4.872 1.703 0.595 0.549 0.600 0.600 N 1.274 Z: 13 5.926 1.706 0.399 0.380 0.667 0.417 CB 1.223 13 residues pruned to eliminate duplicates Z: 10 5.512 1.697 0.358 0.523 0.889 0.556 CB 0.877 Z: 7 3.788 1.706 0.177 0.351 0.833 0.333 N 1.085 Z: 8 4.736 1.740 0.270 0.423 0.714 0.429 CB 1.229 18 residues pruned to eliminate duplicates Z: 12 10.942 1.750 0.973 0.614 0.818 0.182 CB 1.048 12 residues pruned to eliminate duplicates Z: 6 2.986 1.606 -0.089 0.638 0.600 0.400 O 1.338 Z: 12 11.904 1.978 0.287 0.596 0.818 0.727 N 1.573 12 residues pruned to eliminate duplicates 7 1.747 1.404 0.411 0.248 0.667 0.333 N 0.722 ? Z: 6 2.299 1.241 0.571 0.462 0.600 0.400 O 0.914 4 residues pruned to eliminate duplicates 6 1.428 1.720 0.117 0.255 0.400 0.200 N 1.101 ? Z: 10 7.327 1.851 0.141 0.484 0.889 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 6 4.760 1.793 0.170 0.416 1.000 0.800 CB 1.108 Z: 6 5.884 1.726 0.289 0.655 0.800 0.400 CB 1.281 5 residues pruned to eliminate duplicates Z: 12 18.776 2.024 0.446 0.795 1.000 0.818 N 1.493 15 residues pruned to eliminate duplicates Z: 7 7.783 1.771 0.371 0.523 1.000 0.333 N 1.279 6 residues pruned to eliminate duplicates Z: 6 4.147 1.736 0.607 0.482 0.600 0.400 CB 1.128 6 residues pruned to eliminate duplicates Z: 6 2.998 1.497 0.381 0.415 0.800 0.400 CB 0.886 Z: 6 2.541 1.473 -0.079 0.365 0.800 0.600 CB 1.210 Z: 12 12.267 1.813 0.552 0.493 0.909 0.636 CB 1.456 Z: 8 6.428 1.864 0.251 0.449 0.857 0.714 CB 1.281 Z: 14 5.257 1.725 0.407 0.317 0.692 0.615 CB 1.062 19 residues pruned to eliminate duplicates Z: 7 8.953 1.800 0.463 0.664 0.833 0.833 CB 1.430 10 residues pruned to eliminate duplicates Z: 7 3.463 1.807 0.429 0.332 0.667 0.333 CB 0.987 Z: 6 2.447 1.310 0.867 0.368 0.800 0.400 N 0.645 Z: 6 8.665 1.746 0.592 0.715 1.000 0.600 N 1.147 6 residues pruned to eliminate duplicates Z: 6 4.668 1.590 0.046 0.736 1.000 1.000 O 1.016 Z: 7 4.084 2.086 0.272 0.354 0.667 0.667 CB 1.105 7 residues pruned to eliminate duplicates Z: 6 5.516 1.933 -0.011 0.756 0.800 0.600 N 1.283 6 residues pruned to eliminate duplicates Z: 10 7.351 1.921 0.584 0.855 1.000 0.667 CB 0.594 10 residues pruned to eliminate duplicates Z: 13 5.087 1.795 0.485 0.284 0.583 0.583 CB 1.204 13 residues pruned to eliminate duplicates Z: 6 2.218 1.754 0.514 0.112 0.800 0.600 CB 0.763 6 1.733 1.270 0.224 0.370 0.600 0.400 CA 0.956 ? Z: 9 2.131 1.566 0.265 0.282 0.500 0.250 CB 0.973 Z: 11 2.958 1.624 0.374 0.179 0.600 0.300 CB 1.028 Z: 15 5.680 1.727 0.520 0.290 0.571 0.357 N 1.282 10 residues pruned to eliminate duplicates Z: 6 2.156 1.160 0.582 0.307 0.800 0.400 N 0.813 Z: 6 3.285 1.965 0.018 0.602 1.000 0.800 CB 0.667 6 residues pruned to eliminate duplicates Z: 12 9.818 1.836 0.600 0.550 0.909 0.727 CB 1.056 13 residues pruned to eliminate duplicates Z: 15 11.369 1.719 0.714 0.769 0.857 0.500 CB 0.948 6 residues pruned to eliminate duplicates Z: 10 6.313 1.787 0.156 0.439 0.889 0.444 CB 1.220 Z: 6 2.958 1.343 0.339 0.283 0.800 0.400 O 1.175 Z: 6 2.268 1.660 0.290 0.156 0.600 0.000 O 1.204 Z: 21 12.130 1.808 0.568 0.566 0.800 0.650 CB 1.121 21 residues pruned to eliminate duplicates Z: 21 12.782 1.738 0.498 0.678 0.750 0.450 CB 1.243 21 residues pruned to eliminate duplicates Z: 6 2.565 1.596 -0.038 0.298 0.800 0.400 O 1.169 Z: 6 2.576 1.166 0.356 0.423 1.000 0.600 CB 0.789 Z: 6 2.652 1.221 0.679 0.569 0.800 0.600 O 0.677 Z: 8 5.422 1.685 0.404 0.537 0.714 0.286 N 1.169 Z: 8 4.370 1.924 -0.105 0.302 0.857 0.429 CB 1.395 5 residues pruned to eliminate duplicates Z: 15 6.902 1.659 0.645 0.300 0.643 0.357 N 1.316 11 residues pruned to eliminate duplicates Z: 11 5.207 1.709 0.143 0.415 0.700 0.400 N 1.317 Z: 6 6.737 1.386 0.974 0.755 1.000 0.600 CB 0.877 Z: 7 2.987 1.798 0.096 0.485 0.833 0.333 CB 0.754 7 residues pruned to eliminate duplicates Z: 10 6.354 1.434 0.661 0.792 0.889 0.444 CB 0.774 9 residues pruned to eliminate duplicates 6 1.928 1.287 0.415 0.328 0.600 0.200 N 0.953 ? Z: 6 4.891 1.733 0.010 0.497 1.000 0.600 O 1.254 6 residues pruned to eliminate duplicates Z: 13 4.779 1.705 0.552 0.373 0.667 0.333 CB 0.896 13 residues pruned to eliminate duplicates Z: 9 2.447 1.079 0.305 0.303 0.875 0.500 N 0.875 5 residues pruned to eliminate duplicates Z: 9 3.334 1.903 0.054 0.177 0.875 0.250 CB 0.992 9 residues pruned to eliminate duplicates Z: 8 4.883 1.424 0.193 0.691 0.857 0.714 N 1.064 8 residues pruned to eliminate duplicates Z: 6 2.191 1.329 0.363 0.297 1.000 0.600 CB 0.679 Z: 13 2.892 1.856 0.008 0.261 0.667 0.250 CB 0.879 13 residues pruned to eliminate duplicates Z: 6 2.387 1.493 1.035 0.298 0.600 0.600 N 0.734 6 residues pruned to eliminate duplicates Z: 8 3.078 1.549 0.277 0.429 0.857 0.429 CB 0.739 8 residues pruned to eliminate duplicates Z: 7 2.603 1.775 0.589 0.230 0.500 0.333 CB 1.032 7 residues pruned to eliminate duplicates 7 1.779 1.238 0.641 0.624 0.833 0.500 N 0.382 ? 6 1.795 1.359 0.460 0.215 0.800 0.400 CB 0.707 ? Z: 8 2.899 1.546 0.157 0.427 1.000 0.429 N 0.660 Z: 7 5.199 1.782 0.459 0.555 0.667 0.333 N 1.160 7 residues pruned to eliminate duplicates Z: 8 7.201 1.864 0.159 0.697 0.857 0.714 O 1.227 8 residues pruned to eliminate duplicates Z: 7 2.280 1.456 -0.031 0.323 0.833 0.500 CB 0.962 Z: 8 2.352 1.343 0.199 0.247 0.714 0.571 CB 1.034 Using tripeptides from previous cycle as seeds Z: 9 7.001 2.053 0.261 0.405 0.750 0.625 CB 1.409 9 residues pruned to eliminate duplicates Z: 10 6.170 2.009 0.034 0.357 0.889 0.444 CB 1.300 10 residues pruned to eliminate duplicates Z: 9 6.765 1.940 0.416 0.407 0.750 0.500 CB 1.280 10 residues pruned to eliminate duplicates Z: 6 2.323 1.815 0.473 0.361 0.400 0.400 CB 1.128 Z: 11 8.955 1.588 0.265 0.858 1.000 0.700 CB 1.038 11 residues pruned to eliminate duplicates Z: 10 7.215 1.813 0.243 0.605 0.778 0.222 N 1.241 10 residues pruned to eliminate duplicates Z: 10 10.268 1.799 0.412 0.630 0.889 0.444 N 1.342 10 residues pruned to eliminate duplicates Z: 9 8.646 1.753 0.247 0.744 1.000 0.625 CB 1.124 9 residues pruned to eliminate duplicates Z: 9 10.285 1.791 0.393 0.825 0.875 0.500 CB 1.258 15 residues pruned to eliminate duplicates Z: 10 8.869 1.706 0.411 0.745 0.778 0.444 CB 1.268 10 residues pruned to eliminate duplicates Z: 11 9.406 1.966 0.353 0.579 0.900 0.700 CB 1.151 11 residues pruned to eliminate duplicates Z: 6 3.835 1.601 0.485 0.395 1.000 0.600 CB 0.806 6 residues pruned to eliminate duplicates Z: 15 7.920 1.782 0.380 0.356 0.929 0.571 CB 1.083 13 residues pruned to eliminate duplicates Z: 6 3.265 1.303 0.347 0.441 1.000 0.800 N 0.884 6 residues pruned to eliminate duplicates Z: 6 2.253 1.230 0.793 0.375 0.600 0.600 O 0.870 6 residues pruned to eliminate duplicates Z: 8 4.959 1.741 0.400 0.330 0.714 0.286 CB 1.297 7 residues pruned to eliminate duplicates Z: 6 3.398 1.495 0.457 0.407 0.800 0.600 O 0.962 Z: 6 9.748 1.832 0.757 0.841 1.000 0.800 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 9.761 1.686 0.555 0.678 1.000 0.200 N 1.413 6 residues pruned to eliminate duplicates Z: 8 7.870 1.691 0.701 0.600 0.857 0.429 CB 1.097 8 residues pruned to eliminate duplicates Z: 7 7.531 1.806 0.358 0.497 1.000 0.500 CB 1.257 6 residues pruned to eliminate duplicates 6 0.585 1.387 0.686 0.119 0.800 0.200 CB 0.226 ? Z: 6 4.444 1.746 0.341 0.336 1.000 0.600 N 1.015 Z: 6 5.815 1.728 0.641 0.307 0.800 0.400 O 1.420 Z: 16 17.809 2.070 0.349 0.828 0.933 0.667 CB 1.329 16 residues pruned to eliminate duplicates Z: 10 9.686 1.890 0.634 0.582 0.778 0.556 CB 1.242 10 residues pruned to eliminate duplicates Z: 28 18.025 2.080 0.417 0.602 0.852 0.704 CB 1.253 28 residues pruned to eliminate duplicates Z: 18 20.972 2.030 0.535 0.748 0.941 0.882 CB 1.390 18 residues pruned to eliminate duplicates Z: 28 15.459 2.090 0.403 0.519 0.778 0.519 CB 1.281 28 residues pruned to eliminate duplicates Z: 28 15.171 1.923 0.525 0.612 0.852 0.593 CB 1.051 18 residues pruned to eliminate duplicates Z: 17 26.186 2.121 0.718 0.787 0.938 0.625 CB 1.489 17 residues pruned to eliminate duplicates Z: 19 20.778 2.000 0.613 0.739 0.944 0.500 CB 1.297 29 residues pruned to eliminate duplicates Z: 28 17.410 2.108 0.515 0.515 0.815 0.519 CB 1.269 29 residues pruned to eliminate duplicates Z: 22 21.581 2.001 0.591 0.646 0.905 0.571 CB 1.426 22 residues pruned to eliminate duplicates Z: 20 21.928 2.123 0.657 0.654 0.947 0.632 CB 1.308 20 residues pruned to eliminate duplicates Z: 28 18.974 2.058 0.563 0.560 0.852 0.407 CB 1.257 28 residues pruned to eliminate duplicates Z: 27 21.102 2.127 0.508 0.624 0.885 0.538 CB 1.298 27 residues pruned to eliminate duplicates Z: 21 18.736 2.190 0.503 0.558 0.850 0.650 CB 1.415 21 residues pruned to eliminate duplicates Z: 26 23.198 2.156 0.586 0.655 0.920 0.680 CB 1.278 26 residues pruned to eliminate duplicates Z: 28 19.734 2.118 0.434 0.636 0.889 0.630 CB 1.238 28 residues pruned to eliminate duplicates Z: 28 23.467 2.098 0.539 0.664 0.889 0.593 CB 1.352 28 residues pruned to eliminate duplicates Z: 27 23.807 2.133 0.583 0.698 0.885 0.692 CB 1.305 27 residues pruned to eliminate duplicates Z: 28 20.916 2.108 0.451 0.680 0.889 0.667 CB 1.255 28 residues pruned to eliminate duplicates Z: 22 19.370 2.155 0.470 0.652 0.857 0.619 CB 1.351 22 residues pruned to eliminate duplicates Z: 27 21.623 2.117 0.425 0.709 0.885 0.538 CB 1.315 27 residues pruned to eliminate duplicates Z: 27 23.971 2.122 0.569 0.682 0.885 0.615 CB 1.351 27 residues pruned to eliminate duplicates Z: 29 21.907 2.075 0.566 0.644 0.929 0.607 CB 1.199 29 residues pruned to eliminate duplicates Z: 29 18.341 2.071 0.407 0.654 0.893 0.571 CB 1.154 29 residues pruned to eliminate duplicates Z: 8 3.329 1.921 0.076 0.272 0.571 0.429 CB 1.381 Z: 18 17.290 1.876 0.513 0.667 0.941 0.529 CB 1.345 15 residues pruned to eliminate duplicates Z: 14 8.977 1.756 0.049 0.674 0.923 0.615 CB 1.247 13 residues pruned to eliminate duplicates Z: 7 3.313 1.821 -0.006 0.406 0.833 0.167 CB 0.990 7 residues pruned to eliminate duplicates Z: 11 6.844 1.818 0.046 0.539 0.800 0.200 CB 1.369 11 residues pruned to eliminate duplicates Z: 10 5.489 1.729 0.190 0.482 0.667 0.333 CB 1.359 10 residues pruned to eliminate duplicates Z: 10 8.261 1.890 0.062 0.447 1.000 0.333 CB 1.449 10 residues pruned to eliminate duplicates Z: 18 12.340 1.915 0.101 0.573 0.882 0.471 CB 1.499 18 residues pruned to eliminate duplicates Z: 12 10.265 1.861 0.486 0.572 0.818 0.364 CB 1.276 12 residues pruned to eliminate duplicates Z: 12 9.378 1.764 0.226 0.571 0.818 0.364 CB 1.492 12 residues pruned to eliminate duplicates Z: 12 9.979 1.927 0.411 0.556 0.818 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 17 12.085 1.842 0.496 0.570 0.750 0.438 CB 1.366 17 residues pruned to eliminate duplicates Z: 7 7.874 1.892 0.415 0.565 0.833 0.500 N 1.353 7 residues pruned to eliminate duplicates Z: 10 14.865 1.918 0.557 0.666 0.889 0.556 CB 1.601 10 residues pruned to eliminate duplicates Z: 8 7.638 1.789 0.599 0.537 0.714 0.429 N 1.363 8 residues pruned to eliminate duplicates Z: 9 9.544 1.916 0.487 0.580 0.750 0.500 N 1.462 9 residues pruned to eliminate duplicates Z: 14 7.598 1.682 0.430 0.265 0.846 0.538 CB 1.353 14 residues pruned to eliminate duplicates Z: 11 10.325 1.942 0.538 0.432 0.800 0.600 CB 1.467 11 residues pruned to eliminate duplicates Z: 9 9.041 1.944 0.357 0.456 0.875 0.750 CB 1.448 9 residues pruned to eliminate duplicates Z: 10 10.008 1.992 0.399 0.434 0.889 0.444 CB 1.442 10 residues pruned to eliminate duplicates Z: 10 9.893 1.975 0.464 0.367 0.889 0.222 CB 1.480 10 residues pruned to eliminate duplicates Z: 11 6.269 1.704 0.444 0.426 0.800 0.500 CB 1.088 11 residues pruned to eliminate duplicates Z: 6 9.160 2.001 0.718 0.422 0.800 0.600 CB 1.614 5 residues pruned to eliminate duplicates Z: 7 2.370 1.342 0.035 0.432 0.833 0.500 N 0.897 Z: 7 3.869 1.440 0.676 0.494 0.667 0.000 N 0.988 Z: 8 6.676 1.715 0.299 0.534 1.000 0.429 CB 1.095 8 residues pruned to eliminate duplicates Z: 9 6.778 1.588 0.258 0.637 0.875 0.375 N 1.205 9 residues pruned to eliminate duplicates Z: 7 3.858 1.726 0.341 0.529 0.667 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 12 4.448 1.461 0.559 0.497 0.818 0.273 CB 0.722 9 residues pruned to eliminate duplicates Z: 8 6.754 1.762 0.319 0.375 1.000 0.286 N 1.256 11 residues pruned to eliminate duplicates Z: 7 4.878 1.721 0.110 0.728 1.000 0.833 CB 0.849 Z: 7 4.457 1.790 0.461 0.650 1.000 0.667 CB 0.605 7 residues pruned to eliminate duplicates Z: 8 4.677 1.616 0.417 0.670 0.857 0.714 CB 0.770 7 residues pruned to eliminate duplicates Z: 8 5.406 1.856 0.343 0.366 0.857 0.286 CB 1.105 8 residues pruned to eliminate duplicates Z: 7 4.696 1.928 0.241 0.358 0.667 0.167 CB 1.401 Z: 6 2.804 1.752 0.156 0.517 0.600 0.000 N 1.014 Z: 6 2.960 1.810 0.072 0.438 0.600 0.000 CB 1.212 6 residues pruned to eliminate duplicates Z: 12 4.327 1.899 -0.045 0.294 0.727 0.182 CB 1.246 Z: 6 4.156 1.591 0.665 0.396 0.800 0.400 CB 0.980 Z: 8 10.970 1.960 0.227 0.651 1.000 1.000 O 1.498 2 residues pruned to eliminate duplicates Z: 10 11.260 1.956 0.225 0.664 1.000 0.889 CB 1.346 22 residues pruned to eliminate duplicates Z: 10 9.779 1.959 0.313 0.535 0.889 0.667 CB 1.377 10 residues pruned to eliminate duplicates Z: 14 8.011 1.809 0.250 0.459 0.923 0.615 CB 1.110 22 residues pruned to eliminate duplicates Z: 8 6.681 1.603 0.635 0.705 0.857 0.286 CB 0.932 Z: 6 4.228 1.736 0.626 0.741 0.800 0.400 CB 0.675 6 residues pruned to eliminate duplicates Z: 8 4.687 1.534 0.580 0.546 0.714 0.286 CB 0.978 9 residues pruned to eliminate duplicates Z: 6 3.650 1.687 0.940 0.730 0.800 0.400 CB 0.507 6 residues pruned to eliminate duplicates Z: 10 5.940 1.543 0.554 0.631 0.778 0.333 CB 0.939 7 residues pruned to eliminate duplicates Z: 8 5.753 1.735 0.681 0.254 0.857 0.714 N 1.154 8 residues pruned to eliminate duplicates Z: 9 6.491 1.665 0.721 0.387 0.750 0.375 CB 1.204 7 residues pruned to eliminate duplicates Z: 7 8.399 1.740 0.806 0.564 0.833 0.500 N 1.230 7 residues pruned to eliminate duplicates Z: 9 5.216 1.584 0.632 0.464 0.875 0.375 CB 0.846 9 residues pruned to eliminate duplicates Z: 11 10.366 1.762 0.714 0.418 0.900 0.400 CB 1.314 24 residues pruned to eliminate duplicates Z: 8 6.217 1.659 0.502 0.547 0.714 0.286 CB 1.261 8 residues pruned to eliminate duplicates Z: 7 4.137 1.622 0.570 0.440 1.000 0.500 CB 0.705 7 residues pruned to eliminate duplicates Z: 6 2.105 1.533 0.450 0.223 0.800 0.400 CB 0.732 5 residues pruned to eliminate duplicates Z: 6 11.002 2.013 0.335 0.623 1.000 0.400 O 1.631 6 residues pruned to eliminate duplicates Z: 16 11.316 1.816 0.421 0.477 0.800 0.533 N 1.450 14 residues pruned to eliminate duplicates Z: 8 9.647 1.720 0.424 0.839 0.857 0.857 N 1.297 8 residues pruned to eliminate duplicates Z: 20 13.374 1.798 0.363 0.498 0.895 0.474 N 1.403 24 residues pruned to eliminate duplicates Z: 8 10.087 1.702 0.523 0.729 0.857 0.571 N 1.396 8 residues pruned to eliminate duplicates Z: 12 7.746 1.800 0.227 0.499 0.818 0.545 CB 1.294 12 residues pruned to eliminate duplicates Z: 14 8.274 1.848 0.003 0.478 0.846 0.692 N 1.495 14 residues pruned to eliminate duplicates Z: 17 10.208 1.803 0.288 0.443 0.812 0.500 N 1.433 17 residues pruned to eliminate duplicates Z: 15 11.097 1.856 0.253 0.522 0.857 0.571 CB 1.457 15 residues pruned to eliminate duplicates Z: 11 9.959 1.799 0.407 0.508 0.900 0.600 CB 1.372 10 residues pruned to eliminate duplicates Z: 9 14.519 1.939 0.499 0.730 1.000 0.500 N 1.435 10 residues pruned to eliminate duplicates Z: 10 12.405 1.907 0.421 0.708 0.889 0.444 N 1.420 10 residues pruned to eliminate duplicates Z: 12 9.760 1.758 0.429 0.480 0.909 0.455 CB 1.315 12 residues pruned to eliminate duplicates Z: 9 11.826 1.963 0.517 0.689 0.875 0.250 CB 1.350 9 residues pruned to eliminate duplicates Z: 13 9.037 1.730 0.341 0.523 0.833 0.500 N 1.319 13 residues pruned to eliminate duplicates Z: 10 11.825 1.846 0.373 0.641 1.000 0.556 CB 1.363 10 residues pruned to eliminate duplicates Z: 13 16.796 2.146 0.541 0.650 1.000 0.500 CB 1.274 13 residues pruned to eliminate duplicates Z: 17 9.806 1.944 0.401 0.416 0.750 0.375 CB 1.310 17 residues pruned to eliminate duplicates Z: 15 15.714 2.148 0.410 0.475 0.857 0.500 CB 1.660 15 residues pruned to eliminate duplicates Z: 13 10.665 2.024 0.569 0.346 0.750 0.250 CB 1.527 13 residues pruned to eliminate duplicates Z: 13 18.212 2.165 0.615 0.565 1.000 0.333 CB 1.412 13 residues pruned to eliminate duplicates Z: 13 19.870 2.113 0.642 0.696 0.917 0.583 CB 1.508 25 residues pruned to eliminate duplicates Z: 13 19.544 2.119 0.527 0.693 1.000 0.750 CB 1.461 13 residues pruned to eliminate duplicates Z: 15 15.167 1.952 0.620 0.647 0.929 0.500 CB 1.203 15 residues pruned to eliminate duplicates Z: 13 9.118 2.008 0.596 0.445 0.833 0.417 CB 1.043 13 residues pruned to eliminate duplicates Z: 15 16.591 2.064 0.428 0.621 0.929 0.643 CB 1.445 14 residues pruned to eliminate duplicates Z: 13 19.004 2.142 0.570 0.617 0.917 0.583 CB 1.593 13 residues pruned to eliminate duplicates Z: 13 12.514 1.868 0.716 0.506 0.917 0.417 CB 1.222 13 residues pruned to eliminate duplicates Z: 13 17.712 2.020 0.361 0.886 1.000 0.667 CB 1.341 13 residues pruned to eliminate duplicates Z: 11 12.854 1.961 0.541 0.706 0.800 0.500 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 16.242 2.109 0.495 0.765 0.900 0.500 N 1.431 11 residues pruned to eliminate duplicates Z: 13 21.076 2.072 0.560 0.857 1.000 0.583 CB 1.387 13 residues pruned to eliminate duplicates Z: 12 24.990 2.097 0.811 0.899 1.000 0.818 CB 1.418 13 residues pruned to eliminate duplicates Z: 12 23.023 2.116 0.659 0.888 1.000 0.818 CB 1.425 12 residues pruned to eliminate duplicates Z: 18 15.006 1.860 0.663 0.696 0.824 0.529 CB 1.195 18 residues pruned to eliminate duplicates Z: 13 19.432 2.084 0.461 0.876 0.917 0.583 CB 1.461 13 residues pruned to eliminate duplicates Z: 14 17.291 2.003 0.490 0.882 1.000 0.538 CB 1.163 14 residues pruned to eliminate duplicates Z: 14 15.147 1.963 0.538 0.787 0.846 0.615 CB 1.277 14 residues pruned to eliminate duplicates Z: 14 16.915 1.947 0.455 0.732 1.000 0.538 CB 1.345 14 residues pruned to eliminate duplicates Z: 12 6.300 2.019 0.173 0.346 0.727 0.364 CB 1.305 22 residues pruned to eliminate duplicates Z: 6 6.902 2.070 0.209 0.489 1.000 0.400 CB 1.247 6 residues pruned to eliminate duplicates Z: 12 6.519 2.034 0.253 0.406 0.727 0.455 CB 1.170 12 residues pruned to eliminate duplicates Z: 11 7.457 2.108 0.418 0.351 0.700 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 8 4.030 1.799 0.040 0.581 0.571 0.000 N 1.317 8 residues pruned to eliminate duplicates Z: 11 13.867 1.881 0.395 0.840 0.900 0.700 CB 1.386 11 residues pruned to eliminate duplicates Z: 11 12.622 1.884 0.614 0.780 0.800 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 8 6.527 1.889 0.215 0.730 0.857 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 8 6.185 1.895 0.230 0.767 0.857 0.571 CB 0.923 8 residues pruned to eliminate duplicates Z: 7 7.351 1.766 0.919 0.709 0.833 0.667 N 0.879 7 residues pruned to eliminate duplicates Z: 11 7.961 1.865 0.360 0.697 0.800 0.500 CB 1.037 11 residues pruned to eliminate duplicates Z: 18 10.770 1.686 0.301 0.599 0.882 0.647 CB 1.229 12 residues pruned to eliminate duplicates Z: 9 10.009 1.706 0.604 0.838 0.750 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 8 12.838 1.913 0.581 0.740 1.000 0.714 CB 1.293 14 residues pruned to eliminate duplicates Z: 9 10.815 1.762 0.707 0.728 0.750 0.625 CB 1.380 8 residues pruned to eliminate duplicates Z: 15 18.817 2.065 0.522 0.669 1.000 0.429 CB 1.369 14 residues pruned to eliminate duplicates Z: 12 15.162 2.114 0.814 0.548 0.818 0.636 CB 1.390 12 residues pruned to eliminate duplicates Z: 16 9.691 2.011 0.425 0.330 0.800 0.333 CB 1.315 16 residues pruned to eliminate duplicates Z: 13 20.930 1.957 0.884 0.669 0.917 0.583 CB 1.530 13 residues pruned to eliminate duplicates Z: 13 6.360 2.027 0.556 0.328 0.667 0.500 CB 1.054 13 residues pruned to eliminate duplicates Z: 18 15.087 2.081 0.361 0.573 0.882 0.588 CB 1.364 18 residues pruned to eliminate duplicates Z: 11 14.373 2.011 0.560 0.534 0.900 0.400 N 1.556 11 residues pruned to eliminate duplicates Z: 10 13.495 2.066 0.488 0.619 0.889 0.444 N 1.472 10 residues pruned to eliminate duplicates Z: 14 9.615 1.913 0.699 0.432 0.615 0.385 CB 1.431 14 residues pruned to eliminate duplicates Z: 11 15.366 2.139 0.482 0.627 0.900 0.200 CB 1.511 11 residues pruned to eliminate duplicates Z: 8 10.331 2.118 0.168 0.772 0.857 0.429 CB 1.448 8 residues pruned to eliminate duplicates Z: 10 13.781 2.158 0.404 0.565 0.889 0.333 N 1.601 10 residues pruned to eliminate duplicates Z: 11 10.218 2.017 0.506 0.621 0.700 0.400 CB 1.355 9 residues pruned to eliminate duplicates Z: 6 3.623 1.389 0.406 0.375 0.800 0.200 N 1.185 4 residues pruned to eliminate duplicates Z: 14 14.007 1.989 0.379 0.637 0.923 0.462 N 1.349 14 residues pruned to eliminate duplicates Z: 20 14.921 1.897 0.190 0.645 0.895 0.421 CB 1.481 21 residues pruned to eliminate duplicates Z: 21 16.063 1.866 0.336 0.698 0.850 0.700 N 1.415 21 residues pruned to eliminate duplicates Z: 21 13.606 1.844 0.326 0.591 0.900 0.300 CB 1.268 21 residues pruned to eliminate duplicates Z: 20 13.748 1.843 0.369 0.617 0.842 0.526 N 1.330 20 residues pruned to eliminate duplicates Z: 25 14.536 1.843 0.299 0.580 0.875 0.625 CB 1.311 25 residues pruned to eliminate duplicates Z: 19 16.732 1.817 0.514 0.740 0.944 0.500 N 1.224 19 residues pruned to eliminate duplicates Z: 11 11.902 1.963 0.421 0.791 0.800 0.600 N 1.307 11 residues pruned to eliminate duplicates Z: 20 11.580 1.913 0.262 0.480 0.789 0.632 N 1.422 20 residues pruned to eliminate duplicates Z: 16 16.291 1.951 0.216 0.735 1.000 0.400 N 1.435 16 residues pruned to eliminate duplicates Z: 15 12.857 1.991 0.387 0.554 0.857 0.429 CB 1.377 15 residues pruned to eliminate duplicates Z: 23 13.754 1.846 0.271 0.575 0.909 0.500 N 1.279 23 residues pruned to eliminate duplicates Z: 19 13.575 1.864 0.491 0.526 0.889 0.444 N 1.263 19 residues pruned to eliminate duplicates Z: 13 12.530 1.925 0.530 0.589 0.917 0.583 N 1.230 13 residues pruned to eliminate duplicates Z: 20 14.181 1.899 0.482 0.610 0.842 0.316 N 1.237 20 residues pruned to eliminate duplicates Z: 22 12.846 1.860 0.380 0.575 0.810 0.476 N 1.255 22 residues pruned to eliminate duplicates Z: 20 10.976 1.909 0.174 0.632 0.789 0.632 N 1.256 20 residues pruned to eliminate duplicates Z: 18 16.173 1.896 0.472 0.710 0.882 0.529 N 1.317 18 residues pruned to eliminate duplicates Z: 8 10.353 1.451 0.542 0.889 1.000 0.857 CB 1.260 8 residues pruned to eliminate duplicates Z: 7 12.754 2.094 0.580 0.832 1.000 0.667 CB 1.181 8 residues pruned to eliminate duplicates Z: 7 11.213 2.064 0.763 0.762 0.833 0.667 CB 1.197 8 residues pruned to eliminate duplicates Z: 7 9.477 2.019 0.643 0.715 0.833 0.667 CB 1.152 7 residues pruned to eliminate duplicates Z: 13 7.451 1.919 0.343 0.518 0.667 0.500 CB 1.230 7 residues pruned to eliminate duplicates Z: 12 9.724 1.845 0.439 0.664 0.818 0.273 CB 1.159 13 residues pruned to eliminate duplicates Z: 12 10.993 1.868 0.356 0.710 0.818 0.545 CB 1.321 13 residues pruned to eliminate duplicates Z: 6 12.210 1.745 0.657 0.787 1.000 0.800 CB 1.467 Z: 8 9.554 1.572 0.862 0.725 0.857 0.714 O 1.174 8 residues pruned to eliminate duplicates Z: 6 10.507 1.633 0.954 0.712 1.000 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 12.156 1.713 0.993 0.715 1.000 0.400 CB 1.310 6 residues pruned to eliminate duplicates Z: 10 7.798 1.729 0.609 0.522 1.000 0.444 CB 0.914 6 residues pruned to eliminate duplicates Z: 12 8.071 1.521 0.535 0.603 1.000 0.455 CB 0.945 10 residues pruned to eliminate duplicates Z: 10 6.965 1.726 0.355 0.472 1.000 0.222 CB 1.021 10 residues pruned to eliminate duplicates Z: 10 7.494 1.674 0.445 0.381 0.889 0.333 CB 1.319 10 residues pruned to eliminate duplicates Z: 9 4.699 1.835 -0.052 0.226 0.875 0.500 CB 1.505 15 residues pruned to eliminate duplicates Z: 7 6.957 1.602 0.699 0.392 1.000 0.333 CB 1.170 Z: 7 15.147 2.073 0.464 0.641 1.000 0.333 CB 1.787 Z: 7 6.429 2.094 0.339 0.400 0.667 0.333 CB 1.560 7 residues pruned to eliminate duplicates Z: 17 9.968 1.918 0.414 0.476 0.750 0.375 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 9.909 2.100 0.296 0.578 0.833 0.167 CB 1.655 7 residues pruned to eliminate duplicates Z: 12 7.335 1.838 0.271 0.459 0.727 0.545 N 1.357 12 residues pruned to eliminate duplicates Z: 15 15.206 2.027 0.496 0.493 0.929 0.429 CB 1.454 15 residues pruned to eliminate duplicates Z: 10 16.626 1.891 0.525 0.764 0.889 0.667 O 1.711 10 residues pruned to eliminate duplicates Z: 14 12.992 1.946 0.505 0.502 0.846 0.308 N 1.451 14 residues pruned to eliminate duplicates Z: 9 19.491 1.838 0.887 0.865 1.000 1.000 CB 1.456 10 residues pruned to eliminate duplicates Z: 10 14.516 1.992 0.570 0.766 0.889 0.667 CB 1.375 8 residues pruned to eliminate duplicates Z: 13 14.052 1.933 0.569 0.711 0.750 0.583 CB 1.472 13 residues pruned to eliminate duplicates Z: 11 10.740 1.980 0.449 0.650 0.800 0.500 CB 1.287 11 residues pruned to eliminate duplicates Z: 18 17.199 1.963 0.746 0.579 0.765 0.529 CB 1.476 13 residues pruned to eliminate duplicates Z: 12 13.161 2.030 0.551 0.633 0.818 0.636 CB 1.359 12 residues pruned to eliminate duplicates Z: 20 11.008 1.933 0.351 0.395 0.789 0.474 N 1.369 33 residues pruned to eliminate duplicates Z: 6 3.725 1.825 0.147 0.389 0.800 0.200 CB 1.119 6 residues pruned to eliminate duplicates Z: 13 14.480 2.091 0.345 0.548 0.917 0.500 CB 1.547 13 residues pruned to eliminate duplicates Z: 6 5.413 1.527 0.633 0.297 1.000 0.600 N 1.218 6 residues pruned to eliminate duplicates Z: 16 8.508 1.769 0.220 0.446 0.933 0.267 CB 1.153 16 residues pruned to eliminate duplicates Z: 6 6.037 1.616 0.346 0.647 1.000 0.600 CB 1.083 9 residues pruned to eliminate duplicates Z: 9 7.123 1.823 0.240 0.566 1.000 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 9 7.233 1.807 0.285 0.467 0.875 0.250 CB 1.302 9 residues pruned to eliminate duplicates Z: 16 12.998 1.996 0.415 0.553 0.800 0.400 CB 1.411 15 residues pruned to eliminate duplicates Z: 8 8.375 1.787 0.550 0.511 0.857 0.571 CB 1.319 8 residues pruned to eliminate duplicates Z: 19 7.527 1.752 0.268 0.395 0.889 0.278 CB 1.004 19 residues pruned to eliminate duplicates Z: 14 11.942 2.016 0.484 0.512 0.846 0.538 CB 1.294 14 residues pruned to eliminate duplicates Z: 18 10.907 1.923 0.293 0.498 0.765 0.412 CB 1.394 18 residues pruned to eliminate duplicates Z: 22 8.032 1.776 0.403 0.310 0.714 0.429 CB 1.216 22 residues pruned to eliminate duplicates Z: 18 8.151 1.843 0.230 0.443 0.706 0.294 CB 1.311 18 residues pruned to eliminate duplicates Z: 17 11.587 1.955 0.349 0.479 0.875 0.438 CB 1.282 16 residues pruned to eliminate duplicates Z: 9 9.202 1.927 0.510 0.608 0.750 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 11 2.025 1.487 0.161 0.165 0.600 0.200 CB 0.929 Z: 6 4.190 1.639 0.414 0.394 0.800 0.600 CB 1.131 6 residues pruned to eliminate duplicates 425 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 9 D: 14 E: 8 F: 6 G: 7 H: 7 I: 6 J: 9 K: 9 L: 12 M: 12 N: 7 O: 6 P: 7 Q: 27 R: 19 S: 12 T: 7 U: 8 V: 10 W: 8 X: 10 Y: 8 Z: 22 Z: 9 Z: 14 Z: 12 Z: 12 Z: 14 Z: 6 Z: 21 Z: 8 Z: 12 Z: 19 Z: 18 Z: 11 CC for partial structure against native data = 14.78 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 7 used as input for final density modification = 0.300, Contrast = 0.505, Connect. = 0.663 for dens.mod. cycle 1 = 0.305, Contrast = 0.574, Connect. = 0.684 for dens.mod. cycle 2 = 0.306, Contrast = 0.627, Connect. = 0.724 for dens.mod. cycle 3 = 0.305, Contrast = 0.620, Connect. = 0.730 for dens.mod. cycle 4 = 0.306, Contrast = 0.619, Connect. = 0.736 for dens.mod. cycle 5 = 0.305, Contrast = 0.616, Connect. = 0.739 for dens.mod. cycle 6 = 0.306, Contrast = 0.615, Connect. = 0.742 for dens.mod. cycle 7 = 0.306, Contrast = 0.614, Connect. = 0.744 for dens.mod. cycle 8 = 0.306, Contrast = 0.613, Connect. = 0.746 for dens.mod. cycle 9 = 0.306, Contrast = 0.611, Connect. = 0.748 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 0.728 0.749 0.709 0.674 0.680 0.633 0.593 0.539 0.458 0.440 0.908 0.918 0.871 0.841 0.855 0.807 0.769 0.712 0.617 0.604 N 4891 4875 4876 5010 4744 4974 4967 4891 4893 4626 Estimated mean FOM = 0.621 Pseudo-free CC = 63.70 % Best trace (cycle 7 with CC 19.74%) was saved as ./2awa-2.7-parrot-hancs/2awa-2.7-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 29.3 - FFTs and peak-searches 108.5 - Sphere of influence 3.1 - Rest of density modification 0.0 - Alpha-helix search 5954.8 - Tripeptide search 19142.8 - Chain tracing 0.0 - NCS analysis 226.3 - B-value refinement for trace 1.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:00:17 Total time: 25468.36 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 428.82 Used memory is bytes: 86747400