null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:27:04 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: ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.ins Phases from ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.phi Native data from ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.hkl Listing output to ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.lst Phases output to ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.phs Poly-Ala trace output to ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 45394 Reflections read from file ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.phi 45394 Reflections read from file ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.hkl 45394 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000047h^2 -0.000143k^2 +0.000077l^2 +0.000000kl +0.000000hl +0.000000hk 54 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 47 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.684 = 0.241, Contrast = 0.101, Connect. = 0.535 for dens.mod. cycle 1 = 0.266, Contrast = 0.256, Connect. = 0.555 for dens.mod. cycle 2 = 0.294, Contrast = 0.413, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.499, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.556, Connect. = 0.690 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.704 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.638, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3286 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 837 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.328 1.526 0.155 0.456 1.000 0.800 CB 0.883 B: 12 9.306 1.555 0.750 0.716 0.818 0.273 CB 1.036 C: 9 9.089 1.591 0.868 0.854 1.000 0.625 CB 0.799 11 residues pruned to eliminate duplicates D: 8 10.638 1.627 0.712 0.871 1.000 0.571 CB 1.053 E: 11 5.210 1.577 -0.030 0.486 0.900 0.600 CB 1.214 F: 7 4.489 1.648 0.412 0.489 0.667 0.500 CB 1.194 G: 14 11.436 1.528 0.828 0.799 0.923 0.692 CB 0.947 9 residues pruned to eliminate duplicates H: 7 3.118 1.416 0.596 0.370 0.667 0.500 CB 0.972 I: 8 9.833 1.673 0.340 0.811 1.000 0.714 N 1.265 4 residues pruned to eliminate duplicates J: 15 13.444 1.643 0.581 0.913 0.929 0.929 CB 1.054 12 residues pruned to eliminate duplicates K: 6 2.940 1.468 0.779 0.297 0.600 0.600 CB 1.053 5 residues pruned to eliminate duplicates 7 1.983 1.333 0.067 0.490 0.667 0.333 N 0.861 ? L: 11 5.924 1.582 0.420 0.476 0.900 0.600 CB 0.949 M: 11 10.488 1.490 0.569 0.643 1.000 0.900 CB 1.241 N: 7 2.520 1.545 0.791 0.352 0.667 0.333 CB 0.654 O: 9 10.714 1.659 0.717 0.612 1.000 0.625 N 1.196 P: 14 9.504 1.427 0.563 0.835 1.000 0.615 CB 0.885 Q: 8 3.980 1.474 0.319 0.542 0.857 0.571 CB 0.867 R: 15 7.589 1.473 0.908 0.317 0.786 0.500 CB 1.124 S: 7 3.233 1.510 0.277 0.572 1.000 0.667 CB 0.638 T: 7 4.325 1.472 0.277 0.478 1.000 0.500 C 0.960 U: 15 5.133 1.422 0.391 0.353 0.786 0.571 N 1.034 15 residues pruned to eliminate duplicates V: 9 3.266 1.346 0.438 0.349 0.750 0.500 N 0.937 W: 7 6.377 1.445 0.567 0.675 0.833 0.833 N 1.175 X: 18 16.165 1.611 0.678 0.914 1.000 0.941 CB 1.026 15 residues pruned to eliminate duplicates Y: 8 2.127 1.557 0.411 0.339 0.714 0.286 CB 0.610 Z: 9 2.495 1.520 0.290 0.296 0.750 0.500 CB 0.754 Z: 7 7.068 1.586 0.614 0.714 0.833 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 8 7.665 1.589 0.906 0.605 1.000 0.857 CB 0.866 Z: 16 11.479 1.566 0.600 0.853 0.933 0.733 CB 0.937 16 residues pruned to eliminate duplicates Z: 6 3.144 1.500 0.399 0.292 0.800 0.400 CB 1.057 6 1.768 1.329 0.008 0.442 0.800 0.600 CB 0.783 ? Z: 6 5.164 1.485 0.908 0.541 0.800 0.800 CB 0.979 Z: 6 3.872 1.203 0.306 0.664 1.000 0.800 O 0.947 Z: 10 12.380 1.722 0.638 0.607 1.000 0.778 CB 1.321 Z: 6 2.646 1.649 0.324 0.292 0.600 0.400 CB 1.140 Z: 7 2.624 1.336 0.564 0.393 0.833 0.667 N 0.689 Z: 12 6.941 1.429 0.550 0.737 0.909 0.636 CB 0.840 12 residues pruned to eliminate duplicates 7 1.808 1.475 -0.265 0.333 0.833 0.833 CB 0.980 ? Z: 7 2.591 1.413 0.339 0.378 0.667 0.333 O 0.955 Z: 12 8.890 1.483 0.575 0.843 0.909 0.636 CB 0.940 12 residues pruned to eliminate duplicates Z: 10 4.963 1.481 0.459 0.354 0.778 0.333 CB 1.152 Z: 12 5.140 1.591 0.306 0.463 0.818 0.636 CB 0.947 Z: 15 8.049 1.444 0.564 0.825 1.000 0.857 CB 0.719 Z: 7 5.657 1.516 0.410 0.520 0.833 0.833 CB 1.270 Z: 7 2.013 1.358 0.904 0.326 0.833 0.500 CB 0.462 Z: 7 6.588 1.405 0.534 0.598 1.000 0.833 CB 1.136 Z: 14 5.072 1.458 0.243 0.516 0.846 0.538 CB 0.903 6 residues pruned to eliminate duplicates Z: 6 4.922 1.521 0.489 0.641 0.800 0.600 CB 1.065 Z: 15 7.544 1.425 0.495 0.536 0.857 0.643 CB 1.066 14 residues pruned to eliminate duplicates Z: 8 2.891 1.255 0.177 0.474 0.714 0.714 CB 1.063 Z: 8 10.030 1.504 0.805 0.856 1.000 1.000 O 1.029 5 residues pruned to eliminate duplicates Z: 6 2.459 1.255 0.444 0.584 0.800 0.600 CA 0.699 Z: 18 16.639 1.581 1.022 0.867 0.882 0.824 CB 1.047 18 residues pruned to eliminate duplicates Z: 7 6.227 1.558 0.418 0.658 0.833 0.833 CB 1.192 Z: 16 9.477 1.535 0.606 0.761 0.867 0.667 CB 0.908 13 residues pruned to eliminate duplicates 6 1.794 1.270 0.119 0.398 0.800 0.400 CB 0.786 ? Z: 13 5.594 1.479 0.267 0.410 0.750 0.333 CB 1.262 Z: 10 2.558 1.286 0.612 0.281 0.778 0.222 N 0.677 Z: 8 7.123 1.368 0.338 0.868 1.000 1.000 O 1.075 Z: 8 6.105 1.521 0.828 0.602 1.000 0.714 CB 0.753 Z: 13 7.831 1.612 0.539 0.410 0.917 0.500 N 1.093 6 residues pruned to eliminate duplicates Z: 6 3.738 1.627 0.780 0.659 1.000 0.800 CB 0.498 Z: 7 2.203 1.384 0.061 0.510 0.667 0.167 N 0.910 4 residues pruned to eliminate duplicates Z: 9 8.617 1.590 0.236 0.663 1.000 0.625 CB 1.333 Z: 11 6.257 1.655 0.407 0.459 0.900 0.700 CB 0.984 10 residues pruned to eliminate duplicates Z: 6 3.957 1.518 0.723 0.451 0.800 0.600 CB 0.889 Z: 7 5.409 1.575 0.513 0.772 0.833 0.500 CB 0.874 7 residues pruned to eliminate duplicates Z: 11 6.918 1.438 0.559 0.446 0.900 0.800 N 1.146 8 residues pruned to eliminate duplicates Z: 16 5.114 1.436 0.592 0.291 0.867 0.400 CB 0.842 Z: 6 2.357 1.452 0.244 0.294 0.800 0.600 N 0.919 Z: 8 2.488 1.465 -0.082 0.243 1.000 0.429 CB 0.941 Z: 8 3.221 1.453 0.496 0.372 0.714 0.571 O 0.899 Z: 6 5.886 1.501 0.512 0.793 0.800 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 8 3.143 1.358 0.739 0.519 0.714 0.429 CB 0.691 6 1.785 1.280 0.040 0.300 1.000 0.800 CB 0.750 ? Z: 8 4.500 1.543 0.537 0.368 0.857 0.429 CB 0.964 Z: 6 4.515 1.489 0.463 0.560 0.800 0.600 CB 1.093 Z: 6 3.105 1.449 0.184 0.298 1.000 0.400 CB 1.014 Z: 8 3.386 1.602 0.529 0.396 0.714 0.429 CB 0.816 Z: 8 4.127 1.563 0.146 0.485 0.714 0.571 CB 1.237 3 residues pruned to eliminate duplicates Z: 14 9.089 1.478 0.458 0.886 1.000 1.000 CB 0.844 9 residues pruned to eliminate duplicates Z: 6 2.798 1.275 0.340 0.300 0.800 0.400 CB 1.145 Z: 7 2.395 1.492 -0.025 0.265 0.833 0.500 CB 1.054 Z: 15 6.956 1.668 0.274 0.585 0.786 0.571 CB 1.027 15 residues pruned to eliminate duplicates Z: 6 2.489 1.582 0.348 0.542 0.800 0.800 CB 0.626 Z: 7 2.101 1.142 0.572 0.606 0.833 0.667 C 0.518 Z: 6 3.231 1.415 0.215 0.586 0.800 0.600 CB 0.968 Z: 6 3.265 1.335 0.132 0.396 1.000 0.600 CB 1.078 Z: 8 9.415 1.635 0.886 0.833 0.714 0.714 CB 1.212 8 residues pruned to eliminate duplicates Z: 8 5.818 1.577 0.188 0.587 0.857 0.714 O 1.260 Z: 6 2.027 1.150 0.453 0.470 0.600 0.400 C 0.932 Z: 6 5.193 1.274 0.871 0.652 0.800 0.600 CB 1.057 7 residues pruned to eliminate duplicates Z: 11 3.110 1.436 0.398 0.199 0.700 0.500 CB 1.001 Z: 11 5.862 1.499 0.479 0.365 0.800 0.500 N 1.208 10 residues pruned to eliminate duplicates 10 1.973 1.400 0.075 0.289 0.667 0.556 N 0.831 ? Z: 10 7.863 1.458 0.384 0.875 0.889 0.556 CB 1.063 7 1.760 1.361 0.359 0.502 0.500 0.167 N 0.775 ? Z: 6 2.069 1.339 0.386 0.482 0.800 0.600 CB 0.635 Z: 9 2.203 1.301 0.412 0.186 0.625 0.375 N 0.988 Z: 7 5.472 1.606 0.917 0.439 0.833 0.667 CB 0.927 Z: 9 6.266 1.493 0.481 0.473 0.875 0.750 N 1.177 Z: 8 4.152 1.405 0.357 0.736 0.571 0.571 O 1.165 8 residues pruned to eliminate duplicates Z: 16 12.834 1.548 0.828 0.922 1.000 0.867 CB 0.823 18 residues pruned to eliminate duplicates 6 1.637 1.389 0.588 0.296 0.800 0.600 CB 0.521 ? Z: 6 3.242 1.453 0.443 0.778 0.800 0.400 CB 0.676 Z: 8 4.732 1.504 0.311 0.386 0.857 0.286 O 1.194 Z: 14 8.047 1.525 0.364 0.664 0.923 0.615 CB 0.998 14 residues pruned to eliminate duplicates Z: 16 6.270 1.370 0.290 0.437 0.867 0.333 CB 1.128 Z: 11 4.873 1.463 0.205 0.355 0.900 0.500 O 1.136 7 residues pruned to eliminate duplicates Z: 10 6.179 1.443 0.629 0.360 0.889 0.444 N 1.147 Z: 7 3.828 1.529 0.719 0.383 0.667 0.667 CB 1.010 Z: 7 3.640 1.258 0.525 0.539 0.833 0.667 CB 0.895 Z: 6 8.023 1.490 0.989 0.643 1.000 0.800 CB 1.059 5 residues pruned to eliminate duplicates Z: 6 3.461 1.385 0.347 0.576 0.800 0.600 CB 0.964 5 residues pruned to eliminate duplicates Z: 8 5.555 1.552 0.345 0.495 0.857 0.714 CB 1.179 6 residues pruned to eliminate duplicates 6 1.662 1.429 0.201 0.429 0.600 0.400 O 0.776 ? Z: 7 2.507 1.453 -0.205 0.555 0.833 0.667 N 1.009 Z: 6 2.363 1.177 0.247 0.635 1.000 0.600 CB 0.634 Z: 7 3.310 1.468 0.297 0.415 0.833 0.500 O 0.931 Z: 15 5.806 1.624 0.726 0.432 0.857 0.714 CB 0.692 8 residues pruned to eliminate duplicates Z: 8 2.542 1.524 0.242 0.204 0.714 0.286 N 1.009 8 residues pruned to eliminate duplicates Z: 10 4.738 1.399 0.122 0.499 0.889 0.444 CB 1.134 Z: 6 4.262 1.586 0.191 0.454 1.000 0.800 CB 1.058 6 residues pruned to eliminate duplicates Z: 6 2.176 1.447 -0.232 0.576 1.000 0.800 O 0.814 6 residues pruned to eliminate duplicates Z: 6 5.435 1.427 0.349 0.557 1.000 1.000 CA 1.194 Z: 9 3.968 1.525 0.336 0.445 0.625 0.375 CB 1.165 Z: 15 6.676 1.532 0.427 0.410 0.786 0.286 CB 1.141 11 residues pruned to eliminate duplicates Z: 8 3.522 1.511 0.043 0.285 0.857 0.286 CB 1.256 Z: 9 3.878 1.464 0.164 0.382 1.000 0.625 CB 0.912 8 1.791 1.455 0.112 0.332 0.714 0.571 CB 0.703 ? Z: 6 2.755 1.331 0.576 0.290 0.800 0.600 O 0.929 Z: 8 5.453 1.512 0.540 0.389 0.857 0.571 N 1.162 Z: 14 6.653 1.656 0.318 0.299 0.923 0.538 CB 1.146 Z: 6 7.013 1.591 0.633 0.462 1.000 0.600 CA 1.254 Z: 6 6.190 1.571 0.373 0.424 1.000 0.600 CB 1.388 Z: 9 2.954 1.332 0.232 0.385 0.750 0.625 O 0.958 Z: 7 4.054 1.408 0.959 0.416 0.667 0.500 N 0.983 Z: 7 2.487 1.385 0.231 0.399 0.667 0.500 N 0.994 6 0.677 1.428 0.298 0.425 0.600 0.600 CB 0.294 ? 7 1.665 1.311 -0.095 0.409 0.667 0.667 CB 0.945 ? Z: 21 10.093 1.602 0.525 0.417 0.850 0.550 CB 1.184 17 residues pruned to eliminate duplicates Z: 7 4.091 1.385 0.362 0.640 0.833 0.500 O 0.933 Z: 7 5.772 1.504 0.495 0.870 1.000 0.833 CB 0.765 7 residues pruned to eliminate duplicates 7 1.266 1.487 0.080 0.363 0.833 0.667 CB 0.447 ? Z: 7 2.645 1.403 0.604 0.282 0.500 0.333 N 1.227 Z: 6 2.451 1.431 0.471 0.461 0.800 0.600 CB 0.678 6 1.442 1.344 -0.045 0.374 0.800 0.600 CB 0.719 ? Z: 9 3.454 1.411 0.409 0.265 0.750 0.625 N 1.071 Z: 9 8.594 1.271 0.939 0.778 1.000 0.875 CB 0.964 9 1.390 1.251 0.304 0.233 0.625 0.375 N 0.657 ? Z: 7 2.372 1.466 0.144 0.237 0.667 0.500 N 1.174 Z: 7 5.457 1.372 0.769 0.404 1.000 0.833 CB 1.015 Z: 6 2.732 1.533 -0.003 0.411 0.800 0.600 N 1.097 6 residues pruned to eliminate duplicates 6 1.775 1.486 0.100 0.297 0.800 0.600 O 0.762 ? Z: 6 3.285 1.417 0.682 0.499 0.800 0.200 O 0.771 6 1.129 1.309 0.200 0.187 0.600 0.400 CB 0.780 ? Z: 10 5.362 1.539 0.333 0.419 0.889 0.556 CB 1.066 6 1.482 1.309 0.288 0.118 0.600 0.200 O 1.061 ? Z: 9 5.129 1.370 0.603 0.699 0.875 0.875 CB 0.787 9 residues pruned to eliminate duplicates Z: 6 3.138 1.464 0.714 0.637 0.800 0.800 CB 0.615 Z: 10 5.420 1.449 0.378 0.536 0.889 0.667 N 0.982 10 residues pruned to eliminate duplicates Z: 9 5.479 1.659 0.165 0.502 1.000 0.750 CB 1.000 9 residues pruned to eliminate duplicates Z: 11 2.212 1.378 0.326 0.178 0.800 0.400 CB 0.705 11 residues pruned to eliminate duplicates Z: 6 3.137 1.577 0.521 0.296 0.800 0.400 N 0.918 Z: 15 6.275 1.479 0.356 0.474 0.857 0.429 CB 1.002 Z: 8 7.775 1.412 0.381 0.852 1.000 1.000 CB 1.115 7 residues pruned to eliminate duplicates Z: 15 8.036 1.535 0.501 0.451 0.857 0.571 CB 1.144 14 residues pruned to eliminate duplicates Z: 7 3.986 1.156 0.935 0.743 0.833 0.500 N 0.702 Z: 13 9.769 1.443 0.626 0.820 1.000 0.833 CB 0.910 13 residues pruned to eliminate duplicates Z: 10 8.371 1.491 0.541 0.714 1.000 0.778 CB 1.000 9 residues pruned to eliminate duplicates 7 1.980 1.306 0.317 0.340 0.500 0.333 N 1.118 ? Z: 7 3.759 1.588 0.245 0.432 0.667 0.333 N 1.248 Z: 6 4.005 1.418 0.692 0.758 1.000 0.800 CB 0.593 Z: 10 3.353 1.265 0.625 0.243 0.778 0.222 N 0.941 Z: 7 3.863 1.418 0.565 0.412 1.000 0.500 CB 0.779 7 residues pruned to eliminate duplicates Z: 8 2.268 1.223 0.500 0.214 0.714 0.286 CB 0.916 Z: 8 2.738 1.462 0.367 0.317 0.714 0.429 CB 0.888 Z: 6 2.237 1.396 0.319 0.262 0.800 0.600 CB 0.892 Z: 7 3.469 1.194 0.803 0.803 0.667 0.500 N 0.757 7 residues pruned to eliminate duplicates 7 1.470 1.305 0.484 0.346 0.833 0.500 CB 0.439 ? Z: 11 11.391 1.643 0.765 0.775 0.900 0.700 CB 1.082 11 residues pruned to eliminate duplicates Z: 6 4.314 1.405 0.915 0.554 0.800 0.800 CB 0.850 464 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 14 D: 15 E: 8 F: 8 G: 6 H: 12 I: 7 J: 6 K: 6 L: 6 M: 8 N: 8 O: 14 P: 7 Q: 6 R: 13 S: 10 T: 19 U: 8 V: 16 W: 13 X: 7 Y: 8 Z: 9 Z: 10 Z: 6 Z: 19 Z: 6 Z: 6 Z: 11 Z: 6 Z: 6 Z: 6 Z: 16 Z: 6 Z: 9 Z: 9 Z: 7 Z: 12 Z: 19 Z: 18 Z: 6 Z: 12 Z: 25 CC for partial structure against native data = 20.16 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.466, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.565, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.645, Connect. = 0.710 for dens.mod. cycle 3 = 0.300, Contrast = 0.655, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.663, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.668, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.670, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.670, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3332 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 775 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 20.341 1.933 0.513 0.854 0.947 0.737 CB 1.245 B: 24 15.956 1.840 0.375 0.417 1.000 0.565 O 1.434 C: 15 7.375 1.918 0.672 0.398 0.643 0.429 CB 1.065 D: 8 8.864 1.799 0.089 0.853 0.857 0.857 CB 1.474 E: 20 21.632 1.920 0.531 0.907 0.947 0.789 CB 1.267 6 residues pruned to eliminate duplicates F: 8 6.653 1.628 0.297 0.788 0.714 0.286 C 1.294 G: 19 22.677 1.978 0.574 0.927 0.944 0.944 CB 1.274 H: 6 5.199 1.596 0.407 0.583 0.800 0.400 N 1.194 I: 17 21.541 1.985 0.452 0.875 1.000 0.812 CB 1.358 16 residues pruned to eliminate duplicates J: 12 15.743 1.829 0.852 0.858 0.818 0.727 CB 1.261 12 residues pruned to eliminate duplicates K: 20 21.186 1.916 0.475 0.868 1.000 0.895 CB 1.256 20 residues pruned to eliminate duplicates L: 20 20.340 1.829 0.652 0.880 0.895 0.737 CB 1.251 20 residues pruned to eliminate duplicates M: 9 11.189 1.702 0.539 0.896 0.875 0.750 CB 1.237 8 residues pruned to eliminate duplicates N: 14 11.527 1.786 0.291 0.803 0.923 0.692 CB 1.153 8 residues pruned to eliminate duplicates O: 7 6.698 1.883 0.757 0.357 0.833 0.833 CB 1.158 P: 8 6.049 1.863 0.238 0.743 0.714 0.429 CB 1.117 Q: 11 12.263 1.888 0.549 0.501 0.900 0.700 CB 1.472 R: 22 19.505 1.816 0.417 0.919 1.000 0.952 CB 1.166 21 residues pruned to eliminate duplicates S: 9 15.382 2.016 0.512 0.886 0.875 0.750 CA 1.470 9 residues pruned to eliminate duplicates T: 15 11.573 1.803 0.725 0.364 0.929 0.571 CB 1.240 10 residues pruned to eliminate duplicates U: 7 8.921 1.825 0.865 0.858 1.000 0.833 CB 0.788 6 residues pruned to eliminate duplicates V: 13 5.686 1.777 0.462 0.304 0.750 0.500 CB 1.048 W: 18 21.698 1.944 0.799 0.874 0.941 0.824 CB 1.163 18 residues pruned to eliminate duplicates X: 22 18.740 1.842 0.397 0.861 1.000 0.810 CB 1.169 22 residues pruned to eliminate duplicates Y: 20 20.953 1.812 0.476 0.883 1.000 0.895 CB 1.299 14 residues pruned to eliminate duplicates Z: 8 9.548 1.934 0.333 0.859 0.857 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 25 17.727 1.886 0.492 0.554 0.917 0.500 CB 1.331 23 residues pruned to eliminate duplicates Z: 14 6.958 1.802 0.589 0.461 0.769 0.538 CB 0.912 Z: 20 19.114 1.895 0.660 0.916 0.842 0.632 CB 1.169 20 residues pruned to eliminate duplicates Z: 8 4.331 1.577 0.223 0.414 1.000 0.571 CB 0.929 Z: 13 7.161 1.661 0.650 0.286 0.833 0.333 N 1.152 Z: 8 6.011 1.776 0.299 0.689 1.000 0.714 CB 0.828 Z: 19 8.228 1.740 0.299 0.653 0.889 0.500 CB 0.836 8 residues pruned to eliminate duplicates Z: 19 25.831 1.945 0.691 0.902 1.000 0.833 CB 1.320 20 residues pruned to eliminate duplicates Z: 26 12.840 1.846 0.549 0.288 0.840 0.440 CB 1.356 26 residues pruned to eliminate duplicates Z: 20 25.889 1.965 0.807 0.887 1.000 0.842 CB 1.206 20 residues pruned to eliminate duplicates Z: 9 7.792 1.573 0.363 0.658 1.000 0.750 CB 1.110 Z: 20 26.342 1.948 0.909 0.892 0.947 0.579 CB 1.233 20 residues pruned to eliminate duplicates Z: 19 25.468 1.968 0.872 0.918 0.944 0.667 CB 1.217 19 residues pruned to eliminate duplicates Z: 8 5.248 1.787 0.082 0.477 0.857 0.571 CB 1.225 Z: 15 8.770 1.756 0.386 0.375 0.929 0.500 CB 1.185 Z: 23 24.163 1.874 0.535 0.905 1.000 0.909 CB 1.274 22 residues pruned to eliminate duplicates Z: 7 8.351 1.816 0.637 0.501 0.833 0.500 CB 1.375 Z: 20 28.194 1.941 0.877 0.889 1.000 0.842 CB 1.278 20 residues pruned to eliminate duplicates Z: 18 11.804 1.861 0.636 0.501 0.941 0.588 CB 0.999 14 residues pruned to eliminate duplicates Z: 20 24.162 1.867 0.799 0.881 0.947 0.737 CB 1.261 20 residues pruned to eliminate duplicates Z: 13 6.298 1.756 0.475 0.334 0.833 0.500 CB 1.010 Z: 10 5.508 1.433 0.637 0.451 0.778 0.556 N 1.058 Z: 22 21.074 1.854 0.446 0.851 1.000 0.810 CB 1.270 22 residues pruned to eliminate duplicates Z: 18 19.079 1.846 0.411 0.874 1.000 0.824 CB 1.292 16 residues pruned to eliminate duplicates Z: 7 14.060 2.022 0.197 0.870 1.000 0.667 CB 1.731 7 residues pruned to eliminate duplicates Z: 15 17.244 2.010 0.199 0.871 1.000 0.929 CB 1.395 15 residues pruned to eliminate duplicates Z: 10 14.963 1.841 0.578 0.863 1.000 0.889 CB 1.260 10 residues pruned to eliminate duplicates Z: 10 8.620 1.789 0.091 0.567 0.889 0.667 CB 1.553 Z: 20 20.894 1.844 0.721 0.899 1.000 0.737 CB 1.079 19 residues pruned to eliminate duplicates Z: 9 9.278 1.627 0.469 0.876 0.875 0.875 O 1.140 9 residues pruned to eliminate duplicates Z: 14 8.557 1.995 0.334 0.476 0.846 0.769 CB 1.080 13 residues pruned to eliminate duplicates Z: 21 20.051 1.797 0.543 0.896 1.000 0.800 CB 1.159 20 residues pruned to eliminate duplicates Z: 8 10.322 1.779 0.364 0.544 1.000 0.571 CB 1.539 Z: 11 18.517 1.962 0.850 0.879 1.000 0.700 CB 1.169 11 residues pruned to eliminate duplicates Z: 12 9.359 1.785 0.426 0.428 0.909 0.545 CB 1.313 12 residues pruned to eliminate duplicates Z: 6 5.046 1.637 0.026 0.663 1.000 0.800 N 1.155 Z: 19 6.830 1.767 0.204 0.439 0.778 0.500 CB 1.037 13 residues pruned to eliminate duplicates Z: 14 7.587 1.552 0.017 0.629 0.923 0.538 CB 1.279 10 residues pruned to eliminate duplicates Z: 9 3.721 1.572 0.293 0.432 0.750 0.750 CB 0.925 Z: 9 5.103 1.860 0.177 0.422 0.625 0.375 CB 1.431 9 residues pruned to eliminate duplicates Z: 7 2.594 1.689 0.305 0.345 0.667 0.500 CB 0.853 Z: 13 23.533 1.888 1.054 0.881 1.000 0.750 CB 1.268 13 residues pruned to eliminate duplicates Z: 20 22.958 1.923 0.578 0.901 0.947 0.789 CB 1.308 20 residues pruned to eliminate duplicates Z: 7 12.095 1.738 1.031 0.570 1.000 0.500 CB 1.308 8 residues pruned to eliminate duplicates Z: 13 19.763 1.839 0.851 0.851 0.917 0.833 CB 1.353 13 residues pruned to eliminate duplicates Z: 9 4.970 1.667 0.479 0.388 0.750 0.500 CB 1.070 Z: 9 4.646 1.544 0.703 0.229 0.625 0.625 C 1.370 Z: 8 4.366 1.649 -0.041 0.401 0.857 0.714 N 1.352 Z: 15 17.576 1.869 0.550 0.854 1.000 0.714 CB 1.198 15 residues pruned to eliminate duplicates Z: 6 6.321 1.656 0.642 0.421 1.000 0.600 N 1.129 Z: 8 7.259 1.735 0.517 0.295 1.000 0.857 N 1.311 9 residues pruned to eliminate duplicates Z: 14 9.037 1.931 0.407 0.479 0.846 0.615 CB 1.114 14 residues pruned to eliminate duplicates Z: 8 7.129 1.918 0.474 0.321 0.714 0.429 N 1.626 Z: 15 7.209 1.892 0.405 0.399 0.857 0.571 CB 0.940 15 residues pruned to eliminate duplicates Z: 14 13.158 1.889 0.533 0.497 1.000 0.692 CB 1.265 15 residues pruned to eliminate duplicates Z: 15 6.961 1.784 0.251 0.344 0.786 0.357 CB 1.258 15 residues pruned to eliminate duplicates Z: 8 7.758 1.797 0.692 0.582 0.857 0.714 CB 1.040 9 residues pruned to eliminate duplicates Z: 10 8.659 1.700 0.565 0.328 1.000 0.667 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 6.044 1.763 0.550 0.613 1.000 0.600 CB 0.889 Z: 18 8.690 1.748 0.366 0.646 0.882 0.706 CB 0.872 18 residues pruned to eliminate duplicates Z: 6 6.918 2.002 0.217 0.870 1.000 1.000 CB 0.927 Z: 6 7.692 1.774 0.159 0.729 1.000 0.800 CB 1.362 Z: 6 2.344 1.898 0.358 0.445 0.800 0.600 CB 0.538 Z: 7 8.646 1.833 0.585 0.446 0.833 0.667 N 1.541 6 residues pruned to eliminate duplicates Z: 7 3.935 1.694 0.375 0.250 0.667 0.333 CB 1.380 Z: 7 7.650 1.732 0.954 0.514 0.833 0.333 O 1.092 Z: 8 9.484 1.922 0.130 0.622 0.857 0.714 N 1.716 8 residues pruned to eliminate duplicates Z: 12 8.145 1.916 0.475 0.416 0.818 0.545 CB 1.159 15 residues pruned to eliminate duplicates Z: 6 6.916 1.809 0.608 0.871 1.000 0.800 CB 0.776 6 residues pruned to eliminate duplicates Z: 15 9.810 1.718 0.250 0.548 1.000 0.643 CB 1.165 8 residues pruned to eliminate duplicates Z: 10 6.090 1.726 0.131 0.528 1.000 0.556 CB 1.011 Z: 7 3.656 1.434 0.734 0.222 0.833 0.333 O 0.998 Z: 10 4.195 1.828 0.255 0.896 1.000 0.889 CB 0.437 9 residues pruned to eliminate duplicates Z: 10 12.428 1.965 0.811 0.553 1.000 0.667 CB 1.106 10 residues pruned to eliminate duplicates Z: 15 6.834 1.568 0.345 0.439 0.857 0.500 CB 1.076 6 residues pruned to eliminate duplicates Z: 11 14.072 1.914 0.732 0.755 0.900 0.600 CB 1.189 11 residues pruned to eliminate duplicates Z: 7 8.408 1.919 0.384 0.667 0.833 0.833 CB 1.329 11 residues pruned to eliminate duplicates Z: 9 6.661 1.777 0.241 0.544 0.875 0.750 CB 1.169 9 residues pruned to eliminate duplicates Z: 18 9.909 1.821 0.458 0.396 0.882 0.353 CB 1.145 19 residues pruned to eliminate duplicates Z: 12 11.359 1.964 0.748 0.390 0.909 0.636 CB 1.234 13 residues pruned to eliminate duplicates Z: 10 7.156 1.705 0.154 0.444 1.000 0.444 CB 1.284 Z: 8 2.474 1.624 -0.158 0.414 0.714 0.286 CB 1.046 8 residues pruned to eliminate duplicates Z: 6 3.353 1.632 0.670 0.284 0.600 0.400 CB 1.170 Z: 6 2.415 1.436 0.423 0.381 0.600 0.400 N 1.000 4 residues pruned to eliminate duplicates Z: 11 12.799 1.902 0.629 0.418 1.000 0.700 CB 1.423 Z: 6 5.597 1.957 0.589 0.584 0.800 0.600 CB 0.928 6 residues pruned to eliminate duplicates Z: 14 9.022 1.786 0.517 0.419 0.846 0.538 CB 1.188 11 residues pruned to eliminate duplicates Z: 9 3.743 1.619 0.316 0.343 0.750 0.500 CB 0.982 7 residues pruned to eliminate duplicates Z: 12 16.791 1.865 1.146 0.812 0.909 0.727 CB 1.061 12 residues pruned to eliminate duplicates Z: 19 25.207 1.982 0.739 0.890 0.944 0.778 CB 1.313 21 residues pruned to eliminate duplicates Z: 21 18.566 1.765 0.372 0.875 0.950 0.750 CB 1.312 21 residues pruned to eliminate duplicates Z: 16 16.072 1.885 0.460 0.841 0.867 0.733 CB 1.298 16 residues pruned to eliminate duplicates Z: 17 7.305 1.590 0.389 0.336 1.000 0.625 CB 0.989 Z: 8 2.864 1.373 0.797 0.341 0.571 0.429 CB 0.914 6 residues pruned to eliminate duplicates Z: 8 3.198 1.485 0.180 0.435 0.714 0.571 CB 1.034 Z: 7 2.583 1.606 0.439 0.404 0.667 0.500 CB 0.757 Z: 21 22.154 1.935 0.460 0.878 1.000 0.850 CB 1.272 21 residues pruned to eliminate duplicates Z: 13 13.955 1.843 0.745 0.847 0.750 0.500 CB 1.240 13 residues pruned to eliminate duplicates Z: 19 9.764 1.703 0.354 0.403 0.944 0.444 CB 1.170 8 residues pruned to eliminate duplicates Z: 7 4.211 1.566 0.414 0.574 1.000 0.667 CB 0.723 Z: 21 19.172 1.944 0.256 0.907 1.000 0.950 CB 1.248 21 residues pruned to eliminate duplicates Z: 23 8.510 1.563 0.647 0.480 0.818 0.500 CB 0.880 10 residues pruned to eliminate duplicates Z: 11 6.262 1.729 0.641 0.226 0.700 0.300 CB 1.372 Z: 13 3.748 1.474 0.551 0.255 0.667 0.333 N 0.940 7 1.875 1.725 -0.054 0.551 0.833 0.667 CB 0.536 ? Z: 21 25.754 1.840 0.713 0.903 1.000 0.700 CB 1.302 21 residues pruned to eliminate duplicates Z: 10 6.502 1.841 0.407 0.476 0.778 0.444 CB 1.102 4 residues pruned to eliminate duplicates Z: 14 21.936 1.803 1.089 0.891 1.000 0.846 CB 1.161 14 residues pruned to eliminate duplicates Z: 6 6.519 2.077 0.469 0.345 1.000 0.600 CB 1.132 7 residues pruned to eliminate duplicates 8 0.598 1.370 0.502 0.209 0.429 0.286 CB 0.361 ? Z: 11 10.050 1.488 0.432 0.846 1.000 0.700 N 1.108 Z: 7 4.894 1.535 0.682 0.401 0.667 0.500 CB 1.288 6 residues pruned to eliminate duplicates Z: 32 10.225 1.647 0.371 0.384 0.903 0.452 CB 1.018 25 residues pruned to eliminate duplicates Z: 20 22.575 1.841 0.623 0.900 1.000 0.947 CB 1.237 20 residues pruned to eliminate duplicates Z: 11 6.818 1.523 0.421 0.565 0.800 0.700 O 1.169 Z: 20 20.917 1.893 0.363 0.882 0.947 0.842 CB 1.422 20 residues pruned to eliminate duplicates Z: 7 6.831 1.668 0.269 0.686 1.000 0.667 CB 1.111 Z: 6 5.137 1.755 0.299 0.534 0.800 0.800 CB 1.218 Z: 12 5.766 1.603 0.369 0.435 0.727 0.273 O 1.165 Z: 9 3.625 1.558 -0.148 0.768 0.875 0.750 CB 0.870 9 residues pruned to eliminate duplicates Z: 8 15.293 1.976 0.444 0.884 1.000 1.000 CB 1.464 8 residues pruned to eliminate duplicates Z: 10 4.128 1.590 0.218 0.241 0.889 0.333 CB 1.079 10 residues pruned to eliminate duplicates Z: 10 4.214 1.692 0.531 0.387 0.889 0.444 CB 0.688 10 residues pruned to eliminate duplicates Z: 7 3.675 1.337 0.277 0.556 1.000 0.833 N 0.832 Z: 6 7.177 1.730 0.236 0.706 1.000 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 18 22.073 1.940 0.496 0.891 1.000 0.882 CB 1.327 18 residues pruned to eliminate duplicates Z: 13 12.062 1.783 0.561 0.536 1.000 0.833 CB 1.208 Z: 8 5.384 1.638 0.256 0.408 1.000 0.429 CB 1.090 6 residues pruned to eliminate duplicates Z: 10 7.551 1.507 0.511 0.709 0.778 0.556 CB 1.176 10 residues pruned to eliminate duplicates Z: 14 9.930 1.891 0.085 0.709 1.000 0.769 CB 1.111 16 residues pruned to eliminate duplicates Z: 8 2.176 1.463 -0.015 0.389 0.571 0.143 N 1.124 Z: 6 4.758 1.698 -0.062 0.599 1.000 0.400 CB 1.216 5 residues pruned to eliminate duplicates Z: 9 3.897 1.685 0.264 0.276 0.875 0.500 CB 0.953 9 residues pruned to eliminate duplicates Z: 11 4.574 1.323 0.634 0.386 0.700 0.500 N 1.079 6 0.561 1.510 0.222 0.368 0.600 0.400 CB 0.261 ? Z: 8 3.844 1.402 0.291 0.434 0.857 0.286 N 1.003 8 residues pruned to eliminate duplicates Z: 11 4.323 1.617 0.691 0.487 0.700 0.500 CB 0.724 Z: 16 9.595 1.708 0.354 0.480 1.000 0.600 CB 1.093 16 residues pruned to eliminate duplicates Z: 13 7.564 1.808 0.382 0.390 0.917 0.583 CB 1.071 13 residues pruned to eliminate duplicates Z: 10 6.309 1.817 0.111 0.520 0.778 0.444 CB 1.313 10 residues pruned to eliminate duplicates Z: 6 3.982 1.615 0.373 0.327 0.800 0.200 CB 1.214 4 residues pruned to eliminate duplicates Z: 7 2.085 1.755 0.658 0.705 0.833 0.333 CB 0.291 Z: 10 13.738 1.724 0.775 0.788 0.889 0.444 CB 1.308 10 residues pruned to eliminate duplicates Z: 6 2.467 1.562 0.233 0.461 0.600 0.400 O 0.993 Z: 8 7.830 1.902 0.625 0.406 0.857 0.286 CB 1.232 8 residues pruned to eliminate duplicates Z: 9 4.632 1.490 0.298 0.298 0.875 0.500 O 1.213 Z: 9 7.319 1.891 0.136 0.413 1.000 0.375 CB 1.320 7 residues pruned to eliminate duplicates Z: 12 7.493 1.983 0.476 0.381 0.727 0.364 CB 1.205 12 residues pruned to eliminate duplicates Z: 7 6.222 1.589 0.599 0.709 0.833 0.833 CB 0.992 7 residues pruned to eliminate duplicates 8 1.854 1.750 0.815 0.815 0.857 0.714 CB 0.196 ? Z: 8 3.959 1.745 0.341 0.371 0.714 0.714 CB 1.027 Z: 8 5.436 1.763 0.337 0.451 0.714 0.429 N 1.282 Z: 7 3.974 1.625 -0.153 0.715 1.000 0.667 CB 0.970 11 1.864 1.619 0.273 0.214 0.700 0.400 CB 0.572 ? Z: 12 6.470 1.607 0.363 0.439 0.818 0.545 CB 1.159 Z: 6 4.792 1.612 0.263 0.737 0.800 0.800 CB 1.064 6 residues pruned to eliminate duplicates Z: 8 5.199 1.501 0.157 0.613 0.857 0.714 CB 1.186 8 residues pruned to eliminate duplicates Z: 8 7.420 1.689 0.832 0.593 0.714 0.714 CB 1.160 Z: 6 5.800 2.046 0.341 0.533 0.800 0.800 CB 1.145 Z: 6 3.790 1.462 0.638 0.299 0.800 0.600 CB 1.107 Z: 20 19.432 1.949 0.210 0.937 1.000 0.947 CB 1.316 20 residues pruned to eliminate duplicates Z: 6 4.044 1.596 0.768 0.471 0.800 0.400 CB 0.825 6 residues pruned to eliminate duplicates 8 1.791 1.320 0.372 0.196 0.571 0.429 CB 0.940 ? Z: 7 5.342 1.665 0.566 0.423 1.000 0.667 CB 0.906 Z: 13 7.208 1.616 0.407 0.488 0.917 0.500 CB 1.011 13 residues pruned to eliminate duplicates Z: 7 5.361 1.563 0.523 0.686 0.833 0.500 CB 0.930 Z: 11 6.247 1.626 0.226 0.555 0.800 0.800 CB 1.174 11 residues pruned to eliminate duplicates Z: 8 4.795 1.597 0.270 0.399 0.857 0.857 N 1.160 8 residues pruned to eliminate duplicates Z: 6 3.652 1.634 0.325 0.787 1.000 0.800 CB 0.586 Z: 8 6.896 1.670 0.427 0.566 1.000 0.714 CB 1.025 8 residues pruned to eliminate duplicates Z: 8 2.155 1.373 0.741 0.213 0.571 0.429 CB 0.836 Z: 16 8.746 1.790 0.216 0.413 0.867 0.600 N 1.311 16 residues pruned to eliminate duplicates Z: 8 6.478 1.931 0.491 0.311 0.857 0.714 CB 1.224 8 residues pruned to eliminate duplicates Z: 8 8.428 1.769 0.461 0.735 0.857 0.571 CA 1.165 8 residues pruned to eliminate duplicates Z: 12 4.965 1.669 0.386 0.235 0.727 0.545 CB 1.211 12 residues pruned to eliminate duplicates Z: 6 4.622 1.680 0.245 0.596 1.000 0.600 CB 0.901 6 residues pruned to eliminate duplicates Z: 7 2.786 1.567 0.222 0.452 0.667 0.333 CB 0.936 Z: 15 11.182 1.746 0.548 0.421 0.857 0.643 CB 1.400 15 residues pruned to eliminate duplicates Z: 19 22.946 2.007 0.601 0.882 0.944 0.778 CB 1.290 19 residues pruned to eliminate duplicates Z: 7 3.816 1.455 0.296 0.413 0.833 0.667 N 1.087 Z: 6 2.363 1.547 -0.046 0.455 0.800 0.800 CB 0.937 Z: 9 9.497 1.839 0.333 0.732 1.000 0.625 CB 1.112 Z: 12 5.593 1.604 0.382 0.485 0.727 0.545 CB 1.063 12 residues pruned to eliminate duplicates Z: 6 3.414 1.280 0.328 0.434 1.000 0.400 CB 0.962 Z: 14 8.077 1.751 0.264 0.452 0.769 0.462 CB 1.382 14 residues pruned to eliminate duplicates Z: 11 5.376 1.760 0.345 0.413 0.900 0.600 CB 0.874 12 residues pruned to eliminate duplicates Z: 10 14.519 1.692 1.058 0.809 0.889 0.556 CB 1.195 10 residues pruned to eliminate duplicates Z: 8 3.071 1.416 0.475 0.260 1.000 0.429 CB 0.731 Z: 9 8.601 1.805 0.138 0.592 0.875 0.750 N 1.548 9 residues pruned to eliminate duplicates Z: 10 2.795 1.511 0.498 0.248 0.667 0.333 CB 0.825 Z: 8 4.306 1.329 0.704 0.463 0.857 0.571 CB 0.870 Z: 9 6.406 1.433 0.644 0.817 0.750 0.750 CB 0.973 9 residues pruned to eliminate duplicates Z: 8 3.918 1.273 0.496 0.424 0.857 0.429 CB 0.982 Z: 14 5.422 1.639 0.476 0.390 0.846 0.385 CB 0.826 14 residues pruned to eliminate duplicates Z: 12 7.622 1.780 0.322 0.583 0.818 0.364 CB 1.102 12 residues pruned to eliminate duplicates Z: 7 4.297 1.517 0.354 0.385 0.833 0.333 N 1.158 6 residues pruned to eliminate duplicates Z: 6 2.882 1.534 0.240 0.424 0.800 0.400 CB 0.917 Z: 6 3.455 1.600 0.005 0.698 1.000 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 7 2.409 1.244 0.378 0.508 1.000 0.833 CB 0.569 Z: 12 4.109 1.596 0.288 0.191 0.727 0.364 O 1.198 Z: 20 15.704 1.757 0.622 0.810 0.895 0.474 CB 1.078 20 residues pruned to eliminate duplicates Z: 6 3.665 1.626 0.418 0.491 0.600 0.600 N 1.196 Z: 10 4.404 1.660 -0.159 0.377 0.889 0.556 N 1.350 10 residues pruned to eliminate duplicates Z: 9 11.050 1.931 0.208 0.808 1.000 0.875 CB 1.281 9 residues pruned to eliminate duplicates Z: 8 4.070 1.456 0.698 0.346 0.714 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 6 2.265 1.606 0.214 0.298 0.600 0.400 CB 1.086 Z: 9 5.525 1.673 0.551 0.406 0.875 0.625 CB 0.949 Z: 6 2.933 1.437 1.092 0.462 0.800 0.600 CB 0.567 6 residues pruned to eliminate duplicates Z: 18 12.292 1.560 0.658 0.512 0.882 0.588 CB 1.290 12 residues pruned to eliminate duplicates Z: 7 3.122 1.401 -0.072 0.423 1.000 0.667 CB 1.063 Z: 22 14.989 1.853 0.457 0.604 0.762 0.667 CA 1.440 22 residues pruned to eliminate duplicates 6 1.561 1.290 0.803 0.296 0.400 0.400 O 0.943 ? Z: 19 22.603 1.904 1.065 0.894 0.944 0.722 CB 1.030 19 residues pruned to eliminate duplicates 6 1.648 1.593 0.331 0.279 0.800 0.400 CB 0.558 ? 6 0.683 1.529 -0.163 0.281 0.600 0.400 CB 0.510 ? Z: 21 22.835 1.923 0.853 0.868 0.950 0.650 CB 1.102 21 residues pruned to eliminate duplicates Z: 8 3.336 1.608 -0.100 0.618 0.857 0.857 CB 0.909 6 residues pruned to eliminate duplicates Z: 11 10.006 1.912 0.202 0.655 1.000 0.800 CB 1.192 11 residues pruned to eliminate duplicates Z: 6 4.460 1.752 0.527 0.559 0.800 0.800 CB 0.880 Z: 7 3.411 1.377 0.275 0.528 1.000 0.333 CB 0.772 Z: 9 5.091 1.564 0.072 0.548 1.000 0.250 CB 1.025 Z: 7 9.231 1.945 0.189 0.795 0.833 0.667 CB 1.511 7 residues pruned to eliminate duplicates Z: 6 4.144 1.544 0.317 0.455 0.800 0.600 N 1.193 Z: 13 8.542 1.751 0.180 0.608 0.833 0.667 CB 1.292 13 residues pruned to eliminate duplicates Z: 7 4.300 1.498 0.117 0.528 1.000 0.500 N 1.020 7 residues pruned to eliminate duplicates Z: 9 2.018 1.478 0.383 0.335 0.625 0.250 CB 0.669 Z: 6 2.169 1.314 0.044 0.343 0.800 0.400 CB 1.049 Z: 14 9.884 1.744 0.354 0.463 0.923 0.692 N 1.306 14 residues pruned to eliminate duplicates Z: 8 8.160 1.546 0.629 0.861 1.000 0.857 CB 0.900 8 residues pruned to eliminate duplicates Z: 11 4.349 1.447 0.640 0.223 0.800 0.600 CB 1.002 11 residues pruned to eliminate duplicates Z: 6 2.012 1.406 0.142 0.297 0.800 0.600 CB 0.879 Z: 6 4.817 1.456 0.576 0.518 0.800 0.400 CB 1.152 Z: 9 4.253 1.385 0.367 0.677 0.875 0.625 CB 0.771 Z: 9 3.283 1.527 0.482 0.250 0.625 0.375 N 1.095 Z: 9 2.167 1.563 0.370 0.195 0.500 0.375 N 1.030 8 residues pruned to eliminate duplicates Z: 8 4.080 1.360 0.038 0.561 1.000 0.857 CA 1.029 8 residues pruned to eliminate duplicates 6 1.956 1.427 0.262 0.492 0.800 0.600 CB 0.612 ? Z: 20 19.278 1.966 0.244 0.913 1.000 0.947 CB 1.281 20 residues pruned to eliminate duplicates Z: 9 2.205 1.476 0.122 0.399 0.625 0.500 CB 0.838 Z: 8 5.773 1.518 0.472 0.625 0.857 0.714 CB 1.013 Z: 8 2.872 1.506 0.130 0.240 0.714 0.286 CB 1.207 7 residues pruned to eliminate duplicates Z: 6 2.533 1.362 0.616 0.566 1.000 1.000 CB 0.483 Z: 11 2.826 1.513 0.527 0.152 0.600 0.400 CB 0.988 Z: 18 8.722 1.897 0.361 0.427 0.882 0.706 CB 1.002 18 residues pruned to eliminate duplicates Z: 9 3.795 1.714 0.161 0.366 0.750 0.500 CB 1.038 Z: 22 10.794 1.666 0.402 0.435 0.762 0.571 N 1.414 22 residues pruned to eliminate duplicates 7 1.978 1.452 -0.064 0.377 0.667 0.500 CB 1.016 ? Z: 20 29.244 1.851 1.106 0.913 0.947 0.737 CB 1.285 20 residues pruned to eliminate duplicates Z: 6 3.335 1.387 0.649 0.344 0.800 0.400 CB 0.966 Z: 6 3.242 1.340 0.227 0.746 0.800 0.800 CA 0.885 Z: 15 3.778 1.677 0.315 0.307 0.643 0.500 CB 0.882 Using tripeptides from previous cycle as seeds Z: 9 4.383 1.667 0.085 0.247 0.875 0.500 N 1.310 11 residues pruned to eliminate duplicates Z: 6 3.012 1.462 0.114 0.348 1.000 0.600 CA 0.974 6 residues pruned to eliminate duplicates Z: 14 7.685 1.854 0.379 0.359 0.769 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 9 5.592 1.620 0.229 0.339 0.875 0.125 O 1.353 9 residues pruned to eliminate duplicates Z: 7 5.928 1.877 0.292 0.534 0.833 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 19 8.367 1.794 0.260 0.354 0.833 0.500 CB 1.226 19 residues pruned to eliminate duplicates Z: 17 11.549 1.743 0.478 0.434 0.875 0.562 CB 1.371 17 residues pruned to eliminate duplicates Z: 14 9.223 1.841 0.285 0.556 0.846 0.769 CB 1.210 14 residues pruned to eliminate duplicates Z: 20 12.496 1.837 0.156 0.626 0.947 0.737 CB 1.265 20 residues pruned to eliminate duplicates Z: 23 14.576 1.825 0.364 0.547 0.955 0.636 CB 1.249 28 residues pruned to eliminate duplicates Z: 13 15.703 1.932 0.475 0.850 0.917 0.667 CB 1.285 13 residues pruned to eliminate duplicates Z: 14 10.836 1.872 0.272 0.645 0.923 0.769 CB 1.194 14 residues pruned to eliminate duplicates Z: 15 16.243 1.818 0.439 0.766 1.000 0.786 CB 1.311 15 residues pruned to eliminate duplicates Z: 22 15.401 1.800 0.448 0.698 0.905 0.762 CB 1.190 22 residues pruned to eliminate duplicates Z: 17 16.287 1.738 0.518 0.655 1.000 0.625 CB 1.336 17 residues pruned to eliminate duplicates Z: 13 9.423 1.976 0.865 0.333 0.750 0.583 CB 1.181 16 residues pruned to eliminate duplicates Z: 6 6.157 1.564 0.922 0.442 0.800 0.600 N 1.215 6 residues pruned to eliminate duplicates Z: 16 7.613 1.806 0.232 0.290 0.933 0.467 CB 1.198 42 residues pruned to eliminate duplicates Z: 8 7.964 1.884 0.350 0.476 1.000 0.857 CB 1.212 Z: 20 21.889 1.831 0.549 0.885 1.000 0.789 CB 1.279 20 residues pruned to eliminate duplicates Z: 17 9.140 1.695 0.223 0.573 0.938 0.625 CB 1.095 9 residues pruned to eliminate duplicates Z: 23 21.826 1.739 0.692 0.831 1.000 0.682 CB 1.189 29 residues pruned to eliminate duplicates Z: 10 13.381 1.723 0.323 0.882 1.000 0.778 CB 1.416 10 residues pruned to eliminate duplicates Z: 8 9.430 1.918 0.207 0.614 1.000 0.857 N 1.383 8 residues pruned to eliminate duplicates Z: 10 7.773 1.883 0.119 0.587 0.778 0.667 CB 1.454 10 residues pruned to eliminate duplicates Z: 10 10.394 1.942 0.203 0.768 0.889 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 14 11.711 1.783 0.445 0.576 0.923 0.538 CB 1.269 14 residues pruned to eliminate duplicates Z: 10 6.735 1.885 -0.083 0.716 0.889 0.444 CB 1.201 10 residues pruned to eliminate duplicates Z: 6 4.938 1.935 0.361 0.630 1.000 0.600 CB 0.743 6 residues pruned to eliminate duplicates Z: 9 3.874 1.636 0.191 0.563 0.875 0.375 CB 0.756 9 residues pruned to eliminate duplicates Z: 16 8.019 1.700 0.610 0.623 0.800 0.200 CB 0.842 16 residues pruned to eliminate duplicates Z: 6 2.580 1.161 0.573 0.330 1.000 0.600 O 0.761 Z: 7 4.767 1.502 0.418 0.413 0.833 0.833 CB 1.202 6 1.886 1.386 0.179 0.334 0.600 0.600 N 1.032 ? Z: 6 3.037 1.661 0.520 0.215 0.600 0.200 CB 1.253 6 residues pruned to eliminate duplicates Z: 11 5.640 1.617 0.250 0.347 0.800 0.300 CB 1.302 7 residues pruned to eliminate duplicates Z: 8 11.136 1.782 0.642 0.862 0.857 0.714 CA 1.232 8 residues pruned to eliminate duplicates Z: 11 11.493 1.755 0.523 0.643 0.900 0.500 CA 1.321 11 residues pruned to eliminate duplicates Z: 9 10.580 1.863 0.419 0.648 0.875 0.625 CA 1.408 9 residues pruned to eliminate duplicates Z: 11 11.049 1.765 0.834 0.607 0.800 0.400 CB 1.218 11 residues pruned to eliminate duplicates Z: 13 9.771 1.874 0.517 0.580 0.750 0.500 CB 1.225 13 residues pruned to eliminate duplicates Z: 17 11.541 1.734 0.425 0.575 0.875 0.500 CB 1.242 17 residues pruned to eliminate duplicates Z: 8 13.483 1.988 0.665 0.732 0.857 0.429 CB 1.458 8 residues pruned to eliminate duplicates Z: 7 13.998 2.128 0.571 0.761 0.833 0.500 CB 1.627 7 residues pruned to eliminate duplicates Z: 14 4.141 1.441 0.485 0.366 0.846 0.462 CB 0.733 Z: 21 22.021 1.943 0.372 0.904 1.000 0.950 CB 1.315 35 residues pruned to eliminate duplicates Z: 19 13.172 1.884 0.275 0.727 0.889 0.722 CB 1.186 19 residues pruned to eliminate duplicates Z: 11 9.410 1.952 0.170 0.702 0.800 0.700 CB 1.355 11 residues pruned to eliminate duplicates Z: 17 11.842 1.903 0.096 0.732 0.875 0.750 CB 1.316 17 residues pruned to eliminate duplicates Z: 14 13.654 1.898 0.201 0.772 1.000 0.846 CB 1.306 14 residues pruned to eliminate duplicates Z: 15 14.141 1.986 0.300 0.753 0.929 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 18 12.826 1.986 0.096 0.790 0.824 0.706 CB 1.344 18 residues pruned to eliminate duplicates Z: 17 14.936 1.987 0.307 0.810 0.875 0.688 CB 1.254 17 residues pruned to eliminate duplicates Z: 22 15.986 1.838 0.395 0.660 0.905 0.810 CB 1.297 22 residues pruned to eliminate duplicates Z: 19 18.258 1.946 0.621 0.778 0.778 0.667 CB 1.373 19 residues pruned to eliminate duplicates Z: 23 22.509 1.898 0.589 0.733 0.955 0.682 CB 1.352 23 residues pruned to eliminate duplicates Z: 19 22.654 1.984 0.674 0.787 0.944 0.667 CB 1.322 19 residues pruned to eliminate duplicates Z: 21 25.848 1.981 0.715 0.801 0.950 0.750 CB 1.377 22 residues pruned to eliminate duplicates Z: 18 12.487 1.640 0.629 0.862 0.882 0.412 CB 0.943 18 residues pruned to eliminate duplicates Z: 21 24.564 1.927 0.940 0.817 0.950 0.450 CB 1.174 21 residues pruned to eliminate duplicates Z: 21 21.676 1.980 0.634 0.829 0.900 0.700 CB 1.252 21 residues pruned to eliminate duplicates Z: 7 4.169 1.598 0.495 0.387 0.833 0.500 CB 0.964 8 residues pruned to eliminate duplicates 6 1.142 1.341 0.087 0.221 0.600 0.200 O 0.810 ? Z: 6 2.505 1.502 0.597 0.288 0.800 0.800 CA 0.740 12 residues pruned to eliminate duplicates Z: 6 3.661 1.504 0.705 0.345 0.800 0.600 CB 0.944 6 residues pruned to eliminate duplicates Z: 9 7.547 2.010 0.649 0.409 0.750 0.625 CB 1.180 9 residues pruned to eliminate duplicates Z: 14 11.248 1.881 0.749 0.384 0.923 0.385 CB 1.162 14 residues pruned to eliminate duplicates 6 1.954 1.346 0.637 0.306 0.800 0.400 CA 0.615 ? Z: 6 3.209 1.817 -0.011 0.483 0.600 0.400 CA 1.353 5 residues pruned to eliminate duplicates Z: 6 3.017 1.602 0.893 0.261 0.600 0.400 CB 0.975 6 residues pruned to eliminate duplicates Z: 6 4.145 1.723 0.655 0.332 0.800 0.400 CB 0.976 6 residues pruned to eliminate duplicates Z: 10 3.974 1.806 0.346 0.309 0.778 0.333 CB 0.866 10 residues pruned to eliminate duplicates Z: 12 4.253 1.740 0.313 0.268 0.727 0.273 CB 1.004 10 residues pruned to eliminate duplicates Z: 6 2.839 1.332 0.611 0.225 0.800 0.800 O 1.021 6 residues pruned to eliminate duplicates Z: 7 5.421 1.719 0.146 0.443 0.833 0.667 CB 1.429 Z: 7 5.162 1.456 0.571 0.435 1.000 0.833 O 0.986 8 residues pruned to eliminate duplicates Z: 6 4.177 1.377 0.621 0.382 1.000 0.600 O 0.948 6 residues pruned to eliminate duplicates Z: 6 7.429 1.773 0.456 0.474 1.000 1.000 CB 1.321 7 residues pruned to eliminate duplicates Z: 8 4.564 1.419 0.621 0.401 0.714 0.571 N 1.166 8 residues pruned to eliminate duplicates Z: 13 11.510 2.074 0.452 0.494 0.917 0.667 CB 1.211 13 residues pruned to eliminate duplicates Z: 14 8.306 1.947 0.499 0.455 0.846 0.769 CB 0.977 14 residues pruned to eliminate duplicates Z: 8 4.547 1.715 0.132 0.456 0.714 0.714 N 1.296 8 residues pruned to eliminate duplicates Z: 7 6.742 1.768 0.221 0.618 1.000 0.500 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 5.871 1.805 0.136 0.551 0.833 0.667 N 1.336 7 residues pruned to eliminate duplicates Z: 7 2.876 1.411 0.485 0.400 0.833 0.500 CB 0.747 7 residues pruned to eliminate duplicates Z: 7 4.766 1.785 0.312 0.439 0.667 0.333 N 1.327 7 residues pruned to eliminate duplicates Z: 14 8.662 1.874 0.389 0.350 0.846 0.231 CB 1.283 8 residues pruned to eliminate duplicates Z: 7 5.154 1.485 0.771 0.297 0.833 0.667 N 1.204 7 residues pruned to eliminate duplicates Z: 14 6.752 1.856 0.132 0.387 0.846 0.308 CB 1.187 24 residues pruned to eliminate duplicates Z: 6 3.813 1.449 0.490 0.374 0.800 0.200 O 1.130 6 residues pruned to eliminate duplicates Z: 9 8.166 2.007 0.645 0.366 0.625 0.250 CB 1.617 Z: 6 5.037 1.610 0.259 0.318 1.000 0.600 CB 1.360 6 residues pruned to eliminate duplicates Z: 7 6.983 1.839 0.478 0.351 0.833 0.500 N 1.479 9 residues pruned to eliminate duplicates Z: 6 4.751 1.623 0.392 0.396 1.000 0.800 CB 1.050 6 residues pruned to eliminate duplicates Z: 17 14.462 1.949 0.418 0.449 0.938 0.562 CB 1.470 17 residues pruned to eliminate duplicates Z: 10 3.849 1.864 0.523 0.377 0.778 0.444 CB 0.662 10 residues pruned to eliminate duplicates Z: 22 15.239 1.930 0.283 0.484 0.952 0.524 CB 1.433 22 residues pruned to eliminate duplicates Z: 31 16.649 1.779 0.468 0.472 0.933 0.533 CB 1.283 31 residues pruned to eliminate duplicates Z: 21 14.373 1.892 0.297 0.501 0.950 0.650 CB 1.377 21 residues pruned to eliminate duplicates Z: 14 14.846 1.928 0.262 0.569 1.000 0.769 CB 1.583 14 residues pruned to eliminate duplicates Z: 25 18.710 1.896 0.499 0.475 0.958 0.500 CB 1.438 25 residues pruned to eliminate duplicates Z: 16 11.939 1.823 0.426 0.407 0.867 0.667 CB 1.509 16 residues pruned to eliminate duplicates Z: 13 14.895 2.002 0.248 0.545 1.000 0.833 O 1.647 13 residues pruned to eliminate duplicates Z: 15 14.105 1.919 0.369 0.504 0.929 0.571 CB 1.539 15 residues pruned to eliminate duplicates Z: 20 10.956 1.892 0.163 0.415 0.895 0.421 CB 1.396 20 residues pruned to eliminate duplicates Z: 18 11.843 1.849 0.410 0.439 0.765 0.471 CB 1.534 18 residues pruned to eliminate duplicates Z: 23 11.926 1.850 0.402 0.384 0.864 0.591 CB 1.284 23 residues pruned to eliminate duplicates Z: 16 4.388 1.534 0.315 0.319 0.667 0.400 CB 1.028 16 residues pruned to eliminate duplicates Z: 10 5.267 1.595 0.100 0.472 0.778 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 9 4.857 1.583 -0.029 0.587 0.875 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 7 4.183 1.626 -0.025 0.546 0.833 0.500 CB 1.235 Z: 8 3.701 1.605 0.291 0.651 0.571 0.286 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 4.016 1.723 0.222 0.516 0.750 0.375 CB 0.885 9 residues pruned to eliminate duplicates Z: 11 8.707 1.711 0.522 0.615 1.000 0.500 CB 0.948 11 residues pruned to eliminate duplicates Z: 9 4.811 1.604 0.185 0.681 0.750 0.625 CB 1.010 9 residues pruned to eliminate duplicates Z: 10 8.197 1.628 0.441 0.847 0.889 0.778 N 0.973 10 residues pruned to eliminate duplicates Z: 9 7.944 1.608 0.551 0.859 0.875 0.750 N 0.947 9 residues pruned to eliminate duplicates Z: 6 5.129 1.543 0.456 0.341 1.000 0.400 CA 1.214 6 residues pruned to eliminate duplicates Z: 15 8.402 1.653 0.449 0.492 0.857 0.429 CB 1.103 15 residues pruned to eliminate duplicates Z: 17 20.941 1.860 0.544 0.873 0.875 0.875 CB 1.517 17 residues pruned to eliminate duplicates Z: 11 7.098 1.805 0.329 0.720 0.900 0.800 CB 0.852 11 residues pruned to eliminate duplicates Z: 19 15.622 1.812 0.743 0.679 0.778 0.667 CB 1.271 19 residues pruned to eliminate duplicates Z: 15 17.135 1.960 0.733 0.674 0.857 0.643 CA 1.340 15 residues pruned to eliminate duplicates Z: 17 17.228 1.997 0.479 0.684 0.938 0.562 CB 1.313 17 residues pruned to eliminate duplicates Z: 14 17.287 1.976 1.024 0.810 0.692 0.615 CB 1.322 14 residues pruned to eliminate duplicates Z: 17 26.323 1.924 0.904 0.812 1.000 0.812 CB 1.369 17 residues pruned to eliminate duplicates Z: 19 22.578 1.968 0.714 0.852 0.944 0.778 CB 1.235 19 residues pruned to eliminate duplicates Z: 21 22.828 1.949 0.676 0.799 0.950 0.700 CB 1.267 21 residues pruned to eliminate duplicates Z: 21 23.568 1.929 0.686 0.811 0.900 0.700 CB 1.373 21 residues pruned to eliminate duplicates Z: 26 23.610 1.911 0.682 0.692 0.880 0.680 CB 1.400 21 residues pruned to eliminate duplicates Z: 20 27.255 1.957 0.771 0.935 0.947 0.842 CB 1.327 25 residues pruned to eliminate duplicates Z: 20 26.167 1.970 0.720 0.923 1.000 0.737 CB 1.245 28 residues pruned to eliminate duplicates Z: 20 25.055 1.996 0.565 0.905 1.000 0.789 CB 1.309 20 residues pruned to eliminate duplicates Z: 20 28.197 1.980 0.776 0.900 1.000 0.842 CB 1.315 20 residues pruned to eliminate duplicates Z: 17 29.050 2.051 0.797 0.916 1.000 0.875 CB 1.391 17 residues pruned to eliminate duplicates Z: 21 24.314 1.964 0.720 0.815 0.950 0.750 CB 1.288 21 residues pruned to eliminate duplicates Z: 23 14.411 1.894 0.548 0.385 0.818 0.500 CB 1.448 23 residues pruned to eliminate duplicates Z: 37 14.611 1.716 0.569 0.347 0.806 0.389 CB 1.325 37 residues pruned to eliminate duplicates Z: 17 13.809 1.836 1.044 0.608 0.750 0.438 N 1.107 17 residues pruned to eliminate duplicates Z: 27 23.617 1.860 0.714 0.574 0.885 0.500 CB 1.530 27 residues pruned to eliminate duplicates Z: 28 19.304 1.854 0.668 0.545 0.815 0.593 CB 1.412 28 residues pruned to eliminate duplicates Z: 16 10.160 1.840 0.614 0.423 0.733 0.400 CB 1.305 16 residues pruned to eliminate duplicates Z: 26 20.892 1.942 0.446 0.578 0.920 0.680 CB 1.501 26 residues pruned to eliminate duplicates Z: 18 15.343 1.810 0.696 0.712 0.824 0.647 CB 1.215 18 residues pruned to eliminate duplicates Z: 25 24.978 1.968 0.629 0.651 0.917 0.708 CB 1.507 25 residues pruned to eliminate duplicates Z: 13 21.270 1.962 0.892 0.739 1.000 0.750 CB 1.335 13 residues pruned to eliminate duplicates Z: 27 22.238 1.920 0.640 0.581 0.846 0.692 N 1.514 27 residues pruned to eliminate duplicates Z: 9 6.078 1.633 0.986 0.575 0.625 0.625 N 0.986 9 residues pruned to eliminate duplicates Z: 27 23.957 1.948 0.635 0.661 0.846 0.692 CB 1.502 27 residues pruned to eliminate duplicates Z: 12 18.647 1.971 0.725 0.864 1.000 0.818 CB 1.212 12 residues pruned to eliminate duplicates Z: 19 15.355 1.893 0.617 0.689 0.889 0.722 CB 1.119 19 residues pruned to eliminate duplicates Z: 13 19.338 1.945 0.574 0.901 1.000 0.833 CB 1.302 13 residues pruned to eliminate duplicates Z: 18 8.344 1.688 0.442 0.374 0.882 0.647 CB 1.078 18 residues pruned to eliminate duplicates Z: 12 8.626 1.859 0.136 0.483 1.000 0.545 CB 1.254 12 residues pruned to eliminate duplicates Z: 12 9.472 1.889 0.503 0.410 0.818 0.455 CB 1.350 12 residues pruned to eliminate duplicates Z: 13 7.240 1.770 0.334 0.421 0.833 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 20 11.241 1.726 0.569 0.433 0.895 0.368 CB 1.141 16 residues pruned to eliminate duplicates Z: 7 5.175 1.436 0.513 0.527 1.000 0.667 N 0.947 7 residues pruned to eliminate duplicates Z: 18 10.670 1.685 0.611 0.413 0.882 0.529 CB 1.182 18 residues pruned to eliminate duplicates Z: 14 9.355 1.814 0.500 0.403 0.846 0.538 CB 1.248 14 residues pruned to eliminate duplicates Z: 8 8.007 1.888 0.530 0.352 1.000 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 11 4.832 1.685 0.610 0.332 0.800 0.300 CB 0.846 11 residues pruned to eliminate duplicates Z: 8 6.280 1.877 0.489 0.406 0.857 0.571 CB 1.094 8 residues pruned to eliminate duplicates Z: 10 7.681 1.874 0.588 0.316 0.889 0.222 CB 1.186 10 residues pruned to eliminate duplicates Z: 9 5.120 1.796 0.183 0.404 0.750 0.500 CB 1.256 9 residues pruned to eliminate duplicates Z: 21 9.859 1.741 0.413 0.388 0.900 0.350 CB 1.121 21 residues pruned to eliminate duplicates Z: 16 9.156 1.860 0.443 0.356 0.867 0.267 CB 1.187 16 residues pruned to eliminate duplicates Z: 26 8.840 1.762 0.454 0.255 0.840 0.360 CB 1.088 41 residues pruned to eliminate duplicates Z: 7 6.748 1.516 0.580 0.436 1.000 0.667 N 1.230 7 residues pruned to eliminate duplicates Z: 22 10.936 1.821 0.478 0.357 0.810 0.476 CB 1.278 22 residues pruned to eliminate duplicates Z: 17 13.844 1.922 0.601 0.464 0.938 0.688 CB 1.245 22 residues pruned to eliminate duplicates 458 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 11 D: 17 E: 40 F: 7 G: 6 H: 13 I: 6 J: 7 K: 6 L: 8 M: 10 N: 8 O: 6 P: 8 Q: 6 R: 9 S: 15 T: 8 U: 49 V: 20 W: 14 X: 8 Y: 11 Z: 14 Z: 18 Z: 13 Z: 13 Z: 8 Z: 11 Z: 12 Z: 21 Z: 8 Z: 30 CC for partial structure against native data = 22.65 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.508, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.598, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.679, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.679, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.679, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.677, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3331 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 761 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.783 1.914 0.457 0.873 1.000 1.000 CB 1.143 B: 20 28.310 2.070 0.887 0.912 1.000 0.947 CB 1.177 5 residues pruned to eliminate duplicates C: 20 34.643 2.015 0.730 0.915 1.000 0.842 CB 1.611 D: 11 12.752 1.856 0.805 0.764 1.000 0.800 CB 0.952 11 residues pruned to eliminate duplicates E: 20 22.813 1.890 0.465 0.946 1.000 0.947 CB 1.308 F: 25 19.183 1.989 0.497 0.517 0.917 0.708 CB 1.411 7 residues pruned to eliminate duplicates G: 21 31.573 2.074 0.849 0.856 0.950 0.800 CB 1.430 21 residues pruned to eliminate duplicates H: 8 7.359 1.962 0.118 0.514 0.857 0.429 CB 1.459 I: 19 11.093 1.653 0.621 0.382 0.889 0.556 CB 1.245 J: 20 31.750 2.079 0.598 0.929 1.000 0.842 CB 1.535 20 residues pruned to eliminate duplicates K: 19 24.535 1.984 0.592 0.871 1.000 0.889 CB 1.335 L: 9 18.316 2.059 1.104 0.832 1.000 0.625 CB 1.123 9 residues pruned to eliminate duplicates M: 33 15.822 1.943 0.336 0.375 0.906 0.562 CB 1.359 26 residues pruned to eliminate duplicates N: 21 15.873 1.954 0.610 0.386 0.900 0.600 CB 1.415 21 residues pruned to eliminate duplicates O: 6 8.896 1.891 0.235 0.640 1.000 0.600 CB 1.495 P: 17 8.572 1.704 0.555 0.367 0.750 0.438 N 1.243 Q: 19 16.037 2.049 0.503 0.462 0.944 0.611 CB 1.352 19 residues pruned to eliminate duplicates R: 20 30.944 2.081 0.591 0.920 1.000 0.895 CB 1.511 20 residues pruned to eliminate duplicates S: 8 9.082 1.833 0.555 0.552 0.857 0.714 CA 1.335 T: 21 33.286 2.041 0.654 0.909 1.000 0.850 CB 1.565 20 residues pruned to eliminate duplicates U: 8 5.202 1.774 0.544 0.466 0.714 0.571 CB 1.040 V: 16 22.897 1.986 0.446 0.864 1.000 0.600 CB 1.509 16 residues pruned to eliminate duplicates W: 14 21.322 1.911 0.366 0.920 1.000 1.000 CB 1.596 13 residues pruned to eliminate duplicates X: 22 14.849 1.950 0.395 0.467 0.952 0.619 CB 1.294 Y: 9 6.531 1.618 0.519 0.524 0.750 0.625 CB 1.223 Z: 8 5.815 1.793 0.426 0.588 0.857 0.714 CB 0.922 Z: 19 25.983 2.011 0.687 0.889 1.000 0.722 CB 1.299 19 residues pruned to eliminate duplicates Z: 21 36.911 2.070 0.792 0.906 1.000 0.950 CB 1.583 21 residues pruned to eliminate duplicates Z: 19 26.466 2.047 0.679 0.935 1.000 0.944 CB 1.265 19 residues pruned to eliminate duplicates Z: 6 2.314 1.610 1.139 0.300 0.600 0.400 CB 0.626 Z: 19 24.986 2.025 0.609 0.931 1.000 0.889 CB 1.263 19 residues pruned to eliminate duplicates Z: 21 12.596 1.794 0.470 0.446 0.850 0.600 CB 1.328 Z: 10 12.645 2.015 0.326 0.774 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates Z: 10 8.521 1.714 0.457 0.633 0.889 0.889 CB 1.130 Z: 19 21.596 1.983 0.557 0.879 1.000 0.944 CB 1.196 19 residues pruned to eliminate duplicates Z: 20 27.255 2.029 0.630 0.874 0.947 0.789 CB 1.452 20 residues pruned to eliminate duplicates Z: 8 5.161 1.789 0.228 0.430 0.714 0.429 CB 1.338 Z: 8 11.392 2.119 0.304 0.610 1.000 0.857 CB 1.405 Z: 8 6.817 1.743 0.356 0.587 0.857 0.571 CB 1.170 Z: 8 5.416 1.661 0.592 0.285 0.857 0.571 CB 1.151 7 residues pruned to eliminate duplicates Z: 9 11.834 1.937 0.601 0.682 0.750 0.500 CA 1.523 9 residues pruned to eliminate duplicates Z: 7 10.690 1.831 0.482 0.714 1.000 0.667 CB 1.325 7 residues pruned to eliminate duplicates Z: 9 7.100 1.743 0.519 0.442 0.875 0.750 CB 1.150 9 residues pruned to eliminate duplicates Z: 8 2.916 1.605 0.417 0.310 0.571 0.429 CB 1.048 Z: 14 22.642 2.027 0.906 0.821 1.000 0.923 CB 1.231 14 residues pruned to eliminate duplicates Z: 6 4.065 1.820 0.067 0.547 0.800 0.800 CB 1.117 Z: 21 29.925 1.981 0.962 0.923 1.000 0.850 CB 1.210 21 residues pruned to eliminate duplicates Z: 11 7.380 1.664 0.680 0.465 0.800 0.700 CB 1.081 11 residues pruned to eliminate duplicates Z: 20 33.330 2.018 1.131 0.944 1.000 0.842 CB 1.231 20 residues pruned to eliminate duplicates Z: 15 18.593 2.086 0.471 0.871 0.929 0.786 CB 1.272 15 residues pruned to eliminate duplicates Z: 8 6.549 1.662 0.454 0.648 0.857 0.714 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 2.520 1.418 0.679 0.261 0.600 0.600 CB 1.036 Z: 12 16.236 1.779 0.403 0.871 1.000 0.636 CA 1.431 12 residues pruned to eliminate duplicates Z: 10 12.466 2.002 0.502 0.495 1.000 0.556 CB 1.389 10 residues pruned to eliminate duplicates Z: 8 5.943 1.484 0.355 0.536 0.857 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 9 5.477 1.837 -0.034 0.378 0.875 0.500 CB 1.420 Z: 17 7.377 1.760 0.250 0.342 0.875 0.500 CB 1.137 14 residues pruned to eliminate duplicates Z: 10 4.282 2.004 0.440 0.906 0.889 0.889 CB 0.396 Z: 20 12.893 1.886 0.522 0.413 0.947 0.632 CB 1.191 18 residues pruned to eliminate duplicates Z: 9 8.236 1.941 0.255 0.838 1.000 0.750 CB 0.893 10 residues pruned to eliminate duplicates Z: 7 6.004 1.740 0.814 0.483 0.833 0.833 CB 0.948 Z: 9 14.370 1.951 0.567 0.867 1.000 0.750 CB 1.216 9 residues pruned to eliminate duplicates Z: 13 16.289 1.894 0.669 0.887 0.917 0.750 CB 1.170 13 residues pruned to eliminate duplicates Z: 10 3.566 1.649 0.322 0.231 0.667 0.444 CB 1.119 Z: 14 11.925 1.761 0.393 0.866 0.923 0.846 CB 1.069 14 residues pruned to eliminate duplicates Z: 11 11.956 1.980 0.180 0.575 1.000 0.800 CB 1.505 11 residues pruned to eliminate duplicates Z: 8 4.617 1.725 0.273 0.320 0.714 0.286 CB 1.356 8 residues pruned to eliminate duplicates Z: 12 5.120 1.691 0.258 0.273 1.000 0.364 CB 0.938 Z: 12 12.264 2.023 0.560 0.511 0.909 0.636 CB 1.276 29 residues pruned to eliminate duplicates Z: 9 6.513 1.561 0.103 0.502 1.000 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 8 5.142 1.632 0.199 0.866 0.857 0.714 CB 0.849 Z: 16 12.919 1.796 0.680 0.684 0.800 0.533 CB 1.166 16 residues pruned to eliminate duplicates Z: 10 8.653 1.906 0.205 0.786 0.889 0.778 CB 1.099 Z: 13 10.844 1.838 0.559 0.509 0.833 0.667 CB 1.299 7 residues pruned to eliminate duplicates Z: 19 13.474 1.823 0.500 0.376 0.889 0.556 CB 1.492 16 residues pruned to eliminate duplicates 6 1.851 1.288 0.566 0.304 0.600 0.400 CB 0.851 ? Z: 9 10.852 1.871 0.661 0.869 1.000 0.875 CB 0.902 Z: 6 3.105 1.507 0.459 0.284 0.800 0.600 CB 1.007 Z: 20 24.553 2.001 0.705 0.811 0.842 0.737 CB 1.495 20 residues pruned to eliminate duplicates Z: 7 6.322 1.860 0.486 0.409 0.833 0.667 CB 1.233 Z: 18 9.716 1.764 0.374 0.480 0.941 0.647 CB 1.053 18 residues pruned to eliminate duplicates Z: 35 18.308 1.946 0.446 0.396 0.941 0.529 CB 1.323 35 residues pruned to eliminate duplicates Z: 6 7.702 1.945 0.409 0.751 0.800 0.800 CB 1.256 8 residues pruned to eliminate duplicates Z: 10 8.806 1.809 0.190 0.530 1.000 0.667 CB 1.324 8 residues pruned to eliminate duplicates Z: 30 7.285 1.727 0.311 0.255 0.655 0.379 CB 1.209 30 residues pruned to eliminate duplicates Z: 12 6.308 1.862 0.344 0.448 0.727 0.727 CB 1.102 12 residues pruned to eliminate duplicates Z: 11 12.457 1.844 0.277 0.854 1.000 0.700 CB 1.236 11 residues pruned to eliminate duplicates Z: 7 3.432 1.512 0.429 0.523 0.667 0.500 CB 0.950 Z: 16 10.093 1.768 0.614 0.326 0.800 0.400 CB 1.383 16 residues pruned to eliminate duplicates Z: 15 20.369 1.799 0.795 0.854 1.000 0.643 CB 1.245 15 residues pruned to eliminate duplicates Z: 14 19.990 1.909 0.726 0.908 1.000 0.692 CB 1.195 14 residues pruned to eliminate duplicates Z: 13 12.694 1.819 0.616 0.796 0.750 0.583 CB 1.283 13 residues pruned to eliminate duplicates Z: 8 8.943 1.805 0.543 0.562 1.000 0.857 CB 1.143 Z: 9 11.210 1.965 0.492 0.850 1.000 0.875 CB 1.002 9 residues pruned to eliminate duplicates Z: 7 8.578 1.897 0.509 0.470 0.833 0.667 CB 1.514 Z: 11 11.606 1.897 0.613 0.474 1.000 0.700 CB 1.231 11 residues pruned to eliminate duplicates Z: 49 30.638 1.989 0.518 0.599 0.979 0.625 CB 1.361 50 residues pruned to eliminate duplicates Z: 34 20.505 1.977 0.659 0.479 0.848 0.515 CB 1.310 34 residues pruned to eliminate duplicates Z: 6 3.387 1.796 0.107 0.613 1.000 0.600 CB 0.684 Z: 18 22.405 1.989 0.643 0.898 0.941 0.765 CB 1.264 18 residues pruned to eliminate duplicates Z: 6 7.258 1.772 0.594 0.780 1.000 0.800 CB 0.898 Z: 6 3.290 1.730 -0.021 0.367 0.800 0.400 N 1.252 6 residues pruned to eliminate duplicates Z: 6 3.361 1.634 0.174 0.309 0.800 0.600 CB 1.210 Z: 11 5.670 1.648 0.339 0.422 0.800 0.400 CB 1.102 11 residues pruned to eliminate duplicates Z: 9 10.286 1.745 0.543 0.781 1.000 0.750 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 2.976 1.583 0.333 0.439 0.600 0.400 O 1.120 Z: 11 9.391 1.968 0.170 0.557 0.900 0.600 CB 1.356 11 residues pruned to eliminate duplicates Z: 8 10.676 1.698 0.552 0.760 1.000 0.714 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 4.679 1.828 0.125 0.232 0.857 0.429 CB 1.370 7 residues pruned to eliminate duplicates Z: 15 18.193 2.019 0.474 0.834 0.857 0.643 CB 1.429 15 residues pruned to eliminate duplicates Z: 14 5.030 1.729 0.496 0.209 0.846 0.385 CB 0.899 Z: 12 9.558 1.871 0.431 0.487 0.818 0.545 CB 1.334 12 residues pruned to eliminate duplicates Z: 9 7.910 1.576 0.253 0.818 1.000 0.500 CB 1.075 Z: 6 3.624 1.639 0.474 0.386 0.600 0.600 CB 1.262 7 residues pruned to eliminate duplicates Z: 9 8.597 1.861 0.290 0.556 1.000 0.375 CB 1.199 Z: 12 9.148 1.885 0.405 0.343 0.909 0.455 CB 1.358 12 residues pruned to eliminate duplicates Z: 7 5.836 1.786 0.311 0.474 0.833 0.333 CB 1.254 7 residues pruned to eliminate duplicates Z: 7 8.458 1.885 0.377 0.666 1.000 0.833 CB 1.141 7 residues pruned to eliminate duplicates Z: 26 13.648 1.930 0.419 0.373 0.840 0.480 CB 1.360 26 residues pruned to eliminate duplicates Z: 9 7.132 1.887 0.269 0.535 0.750 0.750 CB 1.356 Z: 7 4.706 1.830 0.335 0.764 1.000 0.833 CB 0.622 7 residues pruned to eliminate duplicates Z: 7 4.895 1.668 0.539 0.327 0.833 0.333 CB 1.130 Z: 11 8.110 1.676 0.561 0.602 0.800 0.600 CB 1.112 Z: 20 30.106 2.028 0.981 0.862 1.000 0.632 CB 1.262 20 residues pruned to eliminate duplicates Z: 9 3.974 1.534 0.481 0.304 0.750 0.500 CB 1.025 Z: 7 5.976 1.968 0.152 0.625 0.833 0.833 CB 1.147 Z: 12 7.156 1.725 0.203 0.349 0.909 0.545 CB 1.348 Z: 6 3.535 1.603 0.324 0.320 1.000 0.400 CB 0.908 Z: 7 2.758 1.513 0.096 0.376 0.833 0.667 CB 0.931 6 1.102 1.410 -0.230 0.287 0.600 0.400 CB 0.961 ? Z: 8 4.535 1.754 0.599 0.315 0.571 0.429 CB 1.311 6 residues pruned to eliminate duplicates Z: 8 6.272 1.857 0.683 0.536 1.000 0.857 CB 0.732 Z: 8 6.172 1.744 0.592 0.553 1.000 0.571 CB 0.798 Z: 10 9.544 1.811 0.423 0.534 1.000 0.667 CB 1.194 Z: 8 3.925 1.576 0.837 0.284 0.714 0.429 CB 0.915 Z: 9 12.486 1.887 0.380 0.811 1.000 0.750 CB 1.293 Z: 17 17.507 1.848 0.831 0.809 0.875 0.500 CB 1.130 17 residues pruned to eliminate duplicates Z: 12 6.606 1.796 0.422 0.288 0.818 0.364 CB 1.211 19 residues pruned to eliminate duplicates Z: 8 3.463 1.682 0.186 0.347 0.714 0.286 CB 1.084 Z: 13 11.237 1.807 0.496 0.496 0.917 0.750 CB 1.315 9 residues pruned to eliminate duplicates Z: 7 3.638 1.843 0.045 0.665 0.833 0.833 CB 0.795 7 residues pruned to eliminate duplicates Z: 9 4.688 1.621 0.260 0.430 0.750 0.500 CB 1.163 Z: 8 5.264 1.521 0.500 0.386 0.857 0.571 CB 1.148 Z: 21 25.333 1.980 0.514 0.878 0.950 0.850 CB 1.444 21 residues pruned to eliminate duplicates Z: 11 5.846 1.638 0.641 0.403 0.800 0.400 CB 0.952 Z: 6 4.388 1.529 0.360 0.667 1.000 0.800 CB 0.808 Z: 8 11.048 1.675 0.724 0.818 0.857 0.571 CB 1.281 7 residues pruned to eliminate duplicates Z: 10 8.762 1.840 0.449 0.803 0.778 0.556 CB 1.081 9 residues pruned to eliminate duplicates Z: 8 4.850 1.689 0.345 0.457 0.857 0.571 CB 0.984 Z: 8 2.821 1.688 0.314 0.324 0.571 0.286 CB 1.021 Z: 11 3.150 1.724 0.173 0.380 0.900 0.400 CB 0.622 Z: 12 7.727 1.656 0.333 0.430 1.000 0.455 CB 1.135 9 residues pruned to eliminate duplicates Z: 11 6.504 1.714 0.106 0.508 0.900 0.500 CB 1.196 Z: 14 26.127 2.047 1.013 0.909 1.000 0.923 CB 1.248 14 residues pruned to eliminate duplicates Z: 6 4.168 1.721 0.445 0.401 0.800 0.800 CB 1.040 Z: 14 8.548 1.640 0.345 0.423 0.923 0.615 N 1.261 10 residues pruned to eliminate duplicates Z: 20 20.595 1.845 0.675 0.871 0.895 0.526 CB 1.246 20 residues pruned to eliminate duplicates Z: 6 2.130 1.349 0.171 0.513 0.800 0.800 CB 0.744 Z: 13 10.120 1.730 0.252 0.485 0.917 0.417 CB 1.493 10 residues pruned to eliminate duplicates Z: 6 5.327 1.455 0.536 0.753 0.800 0.600 O 1.063 Z: 9 2.886 1.389 0.949 0.221 0.625 0.375 CB 0.836 Z: 9 5.998 1.904 0.256 0.485 0.875 0.750 CB 1.029 Z: 14 5.805 1.582 0.322 0.467 0.769 0.385 CB 1.036 13 residues pruned to eliminate duplicates Z: 8 4.423 1.731 0.223 0.562 0.714 0.429 CB 1.041 Z: 6 3.199 1.586 0.395 0.532 0.800 0.600 CB 0.783 Z: 14 5.346 1.812 0.148 0.374 0.769 0.308 CB 1.060 6 residues pruned to eliminate duplicates Z: 16 27.638 2.047 0.795 0.843 1.000 0.733 CB 1.446 16 residues pruned to eliminate duplicates Z: 7 3.913 1.432 0.306 0.405 0.833 0.500 O 1.133 Z: 8 5.228 1.717 0.168 0.502 0.714 0.429 N 1.377 8 residues pruned to eliminate duplicates Z: 7 3.430 1.460 0.368 0.246 1.000 0.667 CB 0.940 Z: 13 9.236 1.689 0.828 0.412 0.750 0.333 CB 1.263 Z: 14 5.435 1.675 0.232 0.362 0.769 0.462 CB 1.102 7 residues pruned to eliminate duplicates Z: 10 2.926 1.754 -0.163 0.361 0.667 0.556 CB 1.157 6 residues pruned to eliminate duplicates Z: 7 7.692 1.958 0.695 0.699 1.000 0.667 CB 0.789 7 residues pruned to eliminate duplicates Z: 7 3.917 1.849 0.435 0.274 0.667 0.333 CB 1.169 8 residues pruned to eliminate duplicates Z: 6 4.921 1.292 0.451 0.820 1.000 0.800 O 0.890 Z: 6 5.444 1.389 0.548 0.654 1.000 0.800 CB 0.981 Z: 14 5.911 1.658 0.414 0.239 0.769 0.308 CB 1.230 14 residues pruned to eliminate duplicates Z: 11 4.729 1.471 0.701 0.306 0.800 0.400 CB 0.927 10 residues pruned to eliminate duplicates Z: 8 6.011 1.692 0.065 0.597 1.000 0.571 CB 1.150 Z: 6 3.186 1.382 0.827 0.334 0.800 0.600 CB 0.845 Z: 16 7.350 1.682 0.344 0.381 0.800 0.467 CB 1.192 18 residues pruned to eliminate duplicates Z: 11 9.574 1.750 0.225 0.571 1.000 0.900 CB 1.319 11 residues pruned to eliminate duplicates Z: 21 21.665 1.790 0.537 0.881 1.000 0.600 CB 1.275 21 residues pruned to eliminate duplicates Z: 8 2.130 1.516 0.257 0.386 0.857 0.571 CB 0.557 Z: 16 10.325 1.774 0.206 0.408 0.933 0.467 CB 1.471 15 residues pruned to eliminate duplicates Z: 10 3.924 1.492 0.478 0.275 0.889 0.444 N 0.861 10 residues pruned to eliminate duplicates Z: 28 19.041 1.880 0.457 0.541 0.889 0.704 CB 1.446 28 residues pruned to eliminate duplicates Z: 7 4.358 1.674 0.266 0.403 0.833 0.500 CB 1.116 13 residues pruned to eliminate duplicates Z: 46 28.783 1.951 0.685 0.558 0.956 0.667 CB 1.291 46 residues pruned to eliminate duplicates Z: 12 8.348 1.867 0.591 0.363 0.727 0.636 CB 1.349 9 residues pruned to eliminate duplicates Z: 20 19.749 1.869 0.374 0.933 1.000 0.947 CB 1.231 20 residues pruned to eliminate duplicates Z: 7 6.317 1.413 0.376 0.805 1.000 0.500 CB 1.016 Z: 6 2.242 1.783 -0.187 0.219 1.000 0.400 CB 0.961 6 residues pruned to eliminate duplicates Z: 7 5.769 1.769 0.645 0.340 0.667 0.667 CB 1.446 Z: 11 8.313 1.832 0.239 0.462 0.900 0.500 CB 1.338 11 residues pruned to eliminate duplicates Z: 10 3.846 1.527 0.135 0.505 0.778 0.444 N 0.946 Z: 32 13.294 1.874 0.516 0.364 0.903 0.548 CB 1.077 32 residues pruned to eliminate duplicates Z: 9 3.700 1.738 -0.103 0.436 0.875 0.500 CB 1.024 Z: 7 4.268 1.926 -0.007 0.379 1.000 0.667 CB 1.036 7 residues pruned to eliminate duplicates Z: 10 7.852 1.726 0.200 0.608 1.000 0.556 CB 1.141 11 residues pruned to eliminate duplicates Z: 6 2.022 1.475 0.129 0.451 0.800 0.400 CB 0.713 Z: 10 3.716 1.634 0.298 0.405 0.778 0.667 CB 0.830 Z: 6 6.397 1.620 0.715 0.340 1.000 0.600 CB 1.226 Z: 13 17.712 1.792 1.120 0.710 0.833 0.583 CB 1.334 13 residues pruned to eliminate duplicates Z: 12 12.218 1.817 0.911 0.578 0.818 0.455 CB 1.203 12 residues pruned to eliminate duplicates Z: 11 5.092 1.785 0.081 0.467 0.800 0.500 CB 1.079 7 residues pruned to eliminate duplicates Z: 6 2.314 1.327 0.088 0.403 0.800 0.200 CB 0.993 Z: 15 5.228 1.713 0.308 0.786 0.929 0.643 CB 0.522 Z: 7 5.927 2.057 0.203 0.696 0.833 0.833 CB 0.981 7 residues pruned to eliminate duplicates Z: 8 3.753 1.398 0.660 0.426 0.857 0.571 CB 0.770 Z: 19 25.152 2.012 0.649 0.903 1.000 0.833 CB 1.274 19 residues pruned to eliminate duplicates Z: 20 24.066 2.008 0.574 0.911 1.000 0.947 CB 1.238 18 residues pruned to eliminate duplicates Z: 9 7.859 1.832 0.572 0.473 0.750 0.625 CB 1.323 Z: 16 24.063 2.091 0.571 0.912 1.000 0.800 CB 1.339 16 residues pruned to eliminate duplicates Z: 8 6.336 1.650 0.188 0.658 0.857 0.714 CB 1.231 7 residues pruned to eliminate duplicates Z: 7 2.593 1.304 0.033 0.458 1.000 0.500 N 0.820 Z: 7 4.118 1.605 0.247 0.473 0.833 0.667 N 1.036 7 residues pruned to eliminate duplicates Z: 8 2.797 1.624 0.619 0.381 0.714 0.429 CB 0.639 2 residues pruned to eliminate duplicates Z: 7 5.610 1.929 -0.114 0.508 0.833 0.667 N 1.596 7 residues pruned to eliminate duplicates Z: 10 7.882 1.530 0.447 0.842 0.889 0.778 N 0.994 17 residues pruned to eliminate duplicates Z: 9 4.214 1.758 0.284 0.369 0.875 0.375 CB 0.869 9 residues pruned to eliminate duplicates Z: 22 9.527 1.635 0.407 0.355 0.857 0.429 CB 1.233 9 residues pruned to eliminate duplicates Z: 7 6.957 1.628 0.422 0.503 0.833 0.500 O 1.467 Z: 11 4.986 1.610 0.013 0.420 0.800 0.600 CB 1.313 11 residues pruned to eliminate duplicates Z: 6 6.333 1.702 0.842 0.364 0.800 0.400 N 1.307 Z: 6 2.084 1.768 -0.388 0.340 0.800 0.400 CB 1.281 6 residues pruned to eliminate duplicates Z: 6 4.344 1.766 0.114 0.517 0.800 0.600 O 1.215 8 residues pruned to eliminate duplicates Z: 21 32.800 1.942 0.904 0.883 1.000 0.600 CB 1.435 21 residues pruned to eliminate duplicates Z: 17 5.897 1.671 0.558 0.297 0.812 0.438 CB 0.874 38 residues pruned to eliminate duplicates Z: 7 3.225 1.616 0.175 0.449 0.833 0.667 CB 0.876 Z: 10 4.119 1.604 0.429 0.249 0.667 0.444 N 1.200 Z: 7 2.905 1.303 0.360 0.322 0.833 0.500 C 0.976 Z: 7 6.351 1.425 0.447 0.765 1.000 0.667 N 0.994 Z: 14 6.819 1.618 0.270 0.515 0.846 0.308 CB 1.072 10 residues pruned to eliminate duplicates 6 1.424 1.749 0.355 0.594 0.800 0.600 CB 0.307 ? Z: 13 4.699 1.519 0.222 0.349 0.750 0.333 CB 1.148 13 residues pruned to eliminate duplicates Z: 8 4.417 1.692 0.135 0.434 0.857 0.571 CB 1.086 8 residues pruned to eliminate duplicates Z: 8 11.531 1.788 0.313 0.768 1.000 0.714 CB 1.463 8 residues pruned to eliminate duplicates Z: 6 2.689 1.622 -0.165 0.566 0.800 0.200 O 1.042 10 1.623 1.521 -0.002 0.263 0.667 0.444 N 0.701 ? Z: 6 7.114 1.640 0.862 0.451 0.800 0.600 O 1.369 6 residues pruned to eliminate duplicates 6 1.508 1.430 0.325 0.300 0.600 0.600 CA 0.741 ? Z: 6 3.150 1.374 0.294 0.391 0.800 0.400 CB 1.110 Z: 9 2.316 1.439 0.272 0.403 0.625 0.500 CB 0.793 Z: 6 5.196 1.645 0.581 0.452 0.800 0.800 N 1.173 Z: 26 17.573 1.956 0.464 0.480 0.920 0.640 CB 1.361 26 residues pruned to eliminate duplicates Z: 11 4.935 1.498 0.719 0.223 0.800 0.300 CB 1.048 6 1.442 1.283 0.816 0.493 0.800 0.600 CB 0.348 ? Z: 16 10.774 1.776 0.300 0.495 0.800 0.533 CB 1.514 21 residues pruned to eliminate duplicates Z: 20 12.261 1.677 0.804 0.526 0.895 0.474 CB 1.013 20 residues pruned to eliminate duplicates Z: 10 7.273 1.873 0.422 0.365 0.889 0.556 CB 1.184 10 residues pruned to eliminate duplicates Z: 6 2.556 1.238 0.427 0.537 0.800 0.600 N 0.780 Z: 6 5.871 1.725 1.170 0.568 0.800 0.800 CB 0.821 Z: 16 5.574 1.883 0.248 0.311 0.867 0.533 CB 0.871 16 residues pruned to eliminate duplicates Z: 10 4.421 1.504 0.291 0.349 0.778 0.444 CB 1.149 Z: 10 6.351 1.618 0.103 0.629 0.889 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 6 4.277 1.288 0.673 0.598 0.800 0.600 N 1.011 Z: 16 8.846 1.776 0.458 0.293 0.933 0.333 CB 1.191 16 residues pruned to eliminate duplicates Z: 7 2.379 1.630 0.083 0.449 1.000 0.667 CB 0.580 6 1.386 1.342 -0.036 0.296 0.600 0.600 N 1.003 ? Z: 11 7.561 1.730 0.412 0.368 0.800 0.600 CB 1.410 13 residues pruned to eliminate duplicates Z: 6 3.431 1.459 0.392 0.375 0.800 0.600 CA 1.079 Z: 12 6.570 1.803 0.408 0.383 0.818 0.727 CA 1.079 12 residues pruned to eliminate duplicates Z: 6 7.582 1.625 0.561 0.757 1.000 0.800 CB 1.063 Z: 15 6.534 1.803 0.298 0.297 0.786 0.429 CB 1.192 Z: 6 2.664 1.472 0.662 0.445 0.800 0.800 CB 0.644 6 residues pruned to eliminate duplicates Z: 13 5.798 1.706 0.246 0.326 0.750 0.250 CB 1.270 Z: 7 2.257 1.461 0.287 0.304 0.667 0.167 N 0.914 Z: 12 5.974 1.792 0.931 0.223 0.636 0.273 CB 1.130 9 residues pruned to eliminate duplicates Z: 6 3.507 1.585 -0.192 0.648 0.800 0.600 O 1.334 Z: 6 4.464 1.739 0.652 0.313 0.800 0.400 N 1.068 Z: 53 25.932 1.933 0.710 0.484 0.885 0.519 CB 1.249 53 residues pruned to eliminate duplicates Z: 10 3.524 1.372 0.071 0.408 0.889 0.222 CB 0.991 10 residues pruned to eliminate duplicates Z: 16 7.194 1.679 0.276 0.472 0.800 0.600 CB 1.115 13 residues pruned to eliminate duplicates Z: 7 7.010 1.700 0.363 0.623 0.833 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 6 5.228 1.563 0.713 0.743 1.000 0.400 CB 0.703 Z: 8 6.736 1.665 0.439 0.618 0.857 0.714 CB 1.109 10 residues pruned to eliminate duplicates Z: 7 3.472 1.370 0.117 0.493 1.000 0.667 CB 0.933 Z: 7 3.691 1.558 0.843 0.283 0.667 0.167 CB 1.005 Z: 6 3.047 1.610 -0.036 0.454 0.800 0.400 N 1.149 Z: 6 2.783 1.494 0.238 0.365 1.000 0.600 CB 0.778 6 1.605 1.301 0.523 0.397 0.800 0.400 CB 0.505 ? Z: 6 2.913 1.415 0.315 0.391 1.000 0.400 CB 0.786 6 1.836 1.150 -0.008 0.580 0.800 0.600 O 0.833 ? Z: 8 6.878 1.711 0.425 0.656 0.857 0.857 CB 1.076 8 residues pruned to eliminate duplicates Z: 9 5.680 1.511 0.543 0.398 0.875 0.625 N 1.096 Z: 20 29.281 2.046 0.645 0.903 0.947 0.842 CB 1.502 20 residues pruned to eliminate duplicates Z: 8 5.449 1.745 0.502 0.353 0.857 0.571 CB 1.074 Z: 6 4.087 1.464 0.648 0.490 0.800 0.800 CB 0.957 5 residues pruned to eliminate duplicates Z: 8 5.606 1.497 0.671 0.476 0.857 0.429 CB 1.012 Z: 13 8.879 2.011 0.260 0.334 1.000 0.417 CB 1.213 13 residues pruned to eliminate duplicates Z: 18 8.193 1.791 0.406 0.340 0.882 0.471 CB 1.064 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.748 1.793 0.339 0.772 0.857 0.286 CB 1.118 8 residues pruned to eliminate duplicates Z: 10 10.145 1.831 0.626 0.708 0.889 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 9 13.843 1.777 0.591 0.812 1.000 0.875 CB 1.320 8 residues pruned to eliminate duplicates Z: 8 12.401 1.924 0.907 0.855 1.000 0.571 CB 0.943 8 residues pruned to eliminate duplicates Z: 10 8.654 1.910 0.456 0.656 0.778 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 9 6.862 1.949 0.341 0.714 1.000 0.875 CB 0.765 9 residues pruned to eliminate duplicates Z: 6 6.492 2.048 0.481 0.884 1.000 1.000 CB 0.691 6 residues pruned to eliminate duplicates Z: 7 6.186 2.045 0.694 0.827 0.667 0.333 CB 0.824 7 residues pruned to eliminate duplicates Z: 8 11.586 1.853 0.416 0.718 1.000 0.714 CB 1.370 8 residues pruned to eliminate duplicates Z: 6 3.280 1.389 0.390 0.471 1.000 0.800 CB 0.782 6 residues pruned to eliminate duplicates Z: 13 8.605 1.738 0.118 0.458 1.000 0.500 N 1.335 13 residues pruned to eliminate duplicates Z: 16 10.063 1.669 0.272 0.439 0.933 0.533 CB 1.396 15 residues pruned to eliminate duplicates Z: 7 2.990 1.562 0.216 0.299 0.667 0.667 CA 1.207 Z: 6 2.509 1.366 0.436 0.275 1.000 0.400 CB 0.738 13 residues pruned to eliminate duplicates Z: 13 7.663 1.773 0.176 0.426 0.833 0.667 CB 1.375 13 residues pruned to eliminate duplicates Z: 8 5.801 1.642 0.426 0.346 1.000 0.429 N 1.106 7 residues pruned to eliminate duplicates Z: 6 2.166 1.290 0.632 0.159 0.800 0.000 N 0.873 6 residues pruned to eliminate duplicates Z: 13 8.310 1.783 0.346 0.331 1.000 0.417 CB 1.203 13 residues pruned to eliminate duplicates Z: 16 11.173 1.778 0.432 0.367 1.000 0.667 CB 1.308 16 residues pruned to eliminate duplicates Z: 13 8.868 1.791 0.405 0.346 1.000 0.583 CB 1.201 13 residues pruned to eliminate duplicates Z: 13 4.353 1.575 0.198 0.344 0.750 0.250 CB 1.053 13 residues pruned to eliminate duplicates Z: 24 16.382 1.900 0.495 0.463 0.913 0.652 CB 1.368 24 residues pruned to eliminate duplicates Z: 14 11.966 1.887 0.298 0.499 0.846 0.615 N 1.603 14 residues pruned to eliminate duplicates Z: 8 5.762 1.760 0.368 0.332 0.857 0.429 CB 1.268 Z: 7 4.005 1.371 0.744 0.478 1.000 0.667 N 0.699 6 residues pruned to eliminate duplicates Z: 6 3.115 1.764 0.660 0.213 0.800 0.400 CB 0.834 3 residues pruned to eliminate duplicates Z: 6 4.415 1.676 0.180 0.458 1.000 0.800 CB 1.041 6 residues pruned to eliminate duplicates Z: 31 24.333 1.966 0.647 0.485 0.900 0.633 CB 1.549 31 residues pruned to eliminate duplicates Z: 17 20.831 2.036 0.563 0.542 0.938 0.688 CB 1.675 17 residues pruned to eliminate duplicates Z: 34 20.294 1.985 0.490 0.416 0.970 0.576 CB 1.345 34 residues pruned to eliminate duplicates Z: 36 17.094 1.881 0.402 0.410 0.886 0.543 CB 1.360 36 residues pruned to eliminate duplicates Z: 24 13.690 1.951 0.409 0.395 0.826 0.522 CB 1.404 24 residues pruned to eliminate duplicates Z: 35 19.194 1.913 0.439 0.428 0.912 0.588 CB 1.413 35 residues pruned to eliminate duplicates Z: 19 13.114 2.040 0.380 0.388 0.833 0.556 CB 1.485 19 residues pruned to eliminate duplicates Z: 17 12.794 2.046 0.404 0.416 0.875 0.625 CB 1.388 17 residues pruned to eliminate duplicates Z: 36 20.531 1.915 0.501 0.458 0.943 0.600 CB 1.337 36 residues pruned to eliminate duplicates Z: 17 18.686 2.012 0.518 0.581 1.000 0.750 CB 1.414 17 residues pruned to eliminate duplicates Z: 23 13.732 1.985 0.530 0.457 0.773 0.545 CB 1.304 23 residues pruned to eliminate duplicates Z: 32 21.274 1.954 0.549 0.591 0.871 0.548 CB 1.329 32 residues pruned to eliminate duplicates Z: 13 14.659 1.955 0.662 0.725 0.917 0.667 CB 1.160 13 residues pruned to eliminate duplicates Z: 29 29.562 2.034 0.705 0.680 1.000 0.714 CB 1.366 29 residues pruned to eliminate duplicates Z: 15 13.925 1.766 0.853 0.531 0.857 0.714 CB 1.287 15 residues pruned to eliminate duplicates Z: 12 14.186 1.918 0.690 0.535 0.818 0.545 N 1.558 12 residues pruned to eliminate duplicates Z: 32 20.410 1.995 0.587 0.549 0.839 0.613 CB 1.316 32 residues pruned to eliminate duplicates Z: 28 25.032 1.979 0.803 0.541 0.889 0.630 CB 1.460 43 residues pruned to eliminate duplicates Z: 20 23.425 1.972 0.938 0.907 1.000 0.737 CB 0.999 20 residues pruned to eliminate duplicates Z: 28 24.841 2.009 0.705 0.658 0.926 0.667 CB 1.302 28 residues pruned to eliminate duplicates Z: 48 29.294 1.929 0.632 0.597 0.936 0.617 CB 1.322 48 residues pruned to eliminate duplicates Z: 31 30.613 2.028 0.682 0.644 1.000 0.733 CB 1.433 31 residues pruned to eliminate duplicates Z: 39 25.855 1.947 0.695 0.497 0.921 0.579 CB 1.384 39 residues pruned to eliminate duplicates Z: 13 23.537 2.058 0.889 0.885 1.000 0.917 CB 1.262 13 residues pruned to eliminate duplicates Z: 22 24.370 1.952 1.025 0.880 1.000 0.619 CB 0.975 22 residues pruned to eliminate duplicates Z: 12 5.401 1.633 0.325 0.436 0.727 0.545 CB 1.105 Z: 7 4.315 1.473 0.196 0.459 1.000 0.667 O 1.043 Z: 6 3.410 1.563 0.127 0.402 0.800 0.600 O 1.200 Z: 6 4.133 1.634 0.170 0.273 1.000 0.600 CA 1.251 6 residues pruned to eliminate duplicates Z: 11 4.850 1.711 0.019 0.414 1.000 0.500 CB 0.962 12 residues pruned to eliminate duplicates Z: 8 3.888 1.110 0.797 0.604 0.857 0.714 CB 0.779 Z: 6 3.261 1.473 0.322 0.402 1.000 0.600 O 0.831 6 1.974 1.552 0.239 0.423 0.600 0.400 CB 0.828 ? Z: 6 2.852 1.568 0.077 0.484 0.800 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 8 4.955 1.748 0.215 0.471 0.857 0.429 CB 1.060 10 residues pruned to eliminate duplicates Z: 7 3.890 1.563 0.520 0.404 0.833 0.667 CB 0.887 7 residues pruned to eliminate duplicates Z: 14 8.023 1.886 0.267 0.430 0.846 0.462 CB 1.183 15 residues pruned to eliminate duplicates Z: 6 3.736 1.615 0.428 0.263 0.800 0.200 N 1.186 Z: 6 4.333 1.508 0.232 0.350 1.000 0.400 N 1.226 Z: 15 15.853 1.942 0.374 0.791 1.000 0.929 CB 1.231 21 residues pruned to eliminate duplicates Z: 22 15.598 1.840 0.388 0.630 0.952 0.714 CB 1.238 28 residues pruned to eliminate duplicates Z: 15 7.414 1.908 0.381 0.462 0.786 0.571 CB 0.995 15 residues pruned to eliminate duplicates Z: 18 11.306 1.860 0.233 0.640 0.882 0.588 CB 1.189 18 residues pruned to eliminate duplicates Z: 22 16.765 1.881 0.234 0.706 0.952 0.762 CB 1.372 22 residues pruned to eliminate duplicates Z: 35 14.654 1.849 0.286 0.531 0.853 0.559 CB 1.201 35 residues pruned to eliminate duplicates Z: 13 11.648 1.840 0.445 0.643 0.917 0.667 CB 1.207 13 residues pruned to eliminate duplicates Z: 22 14.129 1.864 0.326 0.531 0.857 0.619 CB 1.412 22 residues pruned to eliminate duplicates Z: 26 19.202 1.936 0.442 0.653 0.840 0.800 CB 1.420 26 residues pruned to eliminate duplicates Z: 28 20.724 1.875 0.610 0.663 0.926 0.630 CB 1.227 41 residues pruned to eliminate duplicates Z: 27 20.891 1.888 0.565 0.648 0.885 0.692 CB 1.365 27 residues pruned to eliminate duplicates Z: 27 22.977 1.904 0.635 0.625 0.885 0.692 CB 1.453 27 residues pruned to eliminate duplicates Z: 27 16.567 1.846 0.562 0.636 0.846 0.538 CB 1.172 27 residues pruned to eliminate duplicates Z: 23 20.846 1.854 0.698 0.724 0.909 0.591 CB 1.269 24 residues pruned to eliminate duplicates Z: 20 23.358 1.886 0.713 0.898 1.000 0.737 CB 1.186 20 residues pruned to eliminate duplicates Z: 26 13.779 1.804 0.592 0.561 0.800 0.680 CB 1.130 32 residues pruned to eliminate duplicates Z: 22 28.122 1.779 0.816 0.920 1.000 0.857 CB 1.337 21 residues pruned to eliminate duplicates Z: 20 27.158 1.868 0.895 0.901 1.000 0.526 CB 1.256 20 residues pruned to eliminate duplicates Z: 41 24.988 1.850 0.594 0.662 0.900 0.625 CB 1.281 41 residues pruned to eliminate duplicates Z: 20 20.712 1.837 0.669 0.919 0.947 0.842 CB 1.153 20 residues pruned to eliminate duplicates Z: 49 22.072 1.828 0.480 0.571 0.917 0.708 CB 1.200 50 residues pruned to eliminate duplicates Z: 8 4.802 1.608 0.454 0.437 0.857 0.571 CB 0.966 8 residues pruned to eliminate duplicates Z: 11 11.638 1.919 0.460 0.772 0.900 0.800 CB 1.148 11 residues pruned to eliminate duplicates Z: 18 9.010 1.695 0.649 0.577 0.706 0.588 CB 1.029 18 residues pruned to eliminate duplicates Z: 12 9.332 1.846 0.267 0.715 0.909 0.727 CB 1.089 12 residues pruned to eliminate duplicates Z: 12 12.507 1.928 0.290 0.745 0.909 0.636 CB 1.340 12 residues pruned to eliminate duplicates Z: 17 13.578 1.855 0.473 0.619 0.938 0.750 CB 1.184 22 residues pruned to eliminate duplicates Z: 10 12.130 1.898 0.177 0.872 1.000 1.000 CB 1.319 10 residues pruned to eliminate duplicates Z: 21 11.578 1.770 0.442 0.589 0.950 0.700 CB 0.981 21 residues pruned to eliminate duplicates Z: 50 21.665 1.828 0.472 0.639 0.898 0.571 CB 1.125 50 residues pruned to eliminate duplicates Z: 18 11.888 1.823 0.510 0.674 0.824 0.471 CB 1.083 18 residues pruned to eliminate duplicates Z: 42 20.140 1.860 0.495 0.583 0.854 0.683 CB 1.224 42 residues pruned to eliminate duplicates Z: 26 15.000 1.730 0.648 0.509 0.880 0.480 CB 1.185 27 residues pruned to eliminate duplicates Z: 13 14.349 1.824 0.543 0.752 0.917 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 6 6.209 1.811 0.491 0.622 1.000 0.600 CB 0.916 5 residues pruned to eliminate duplicates Z: 6 4.621 1.671 0.818 0.346 0.800 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 7 5.325 1.629 0.767 0.563 1.000 0.500 CB 0.711 6 residues pruned to eliminate duplicates Z: 20 26.783 2.008 0.672 0.899 1.000 0.789 CB 1.308 20 residues pruned to eliminate duplicates Z: 15 20.462 2.101 0.560 0.782 0.929 0.857 CB 1.402 15 residues pruned to eliminate duplicates Z: 18 25.505 2.111 0.571 0.882 0.941 0.765 CB 1.434 18 residues pruned to eliminate duplicates Z: 15 23.190 2.138 0.687 0.806 0.929 0.857 CB 1.418 15 residues pruned to eliminate duplicates Z: 21 23.777 1.979 0.683 0.811 1.000 0.700 CB 1.218 21 residues pruned to eliminate duplicates Z: 19 25.355 2.079 0.645 0.859 1.000 0.778 CB 1.286 19 residues pruned to eliminate duplicates Z: 18 27.665 2.076 0.838 0.831 1.000 0.765 CB 1.321 18 residues pruned to eliminate duplicates Z: 17 24.843 2.045 0.919 0.720 0.875 0.688 CB 1.482 17 residues pruned to eliminate duplicates Z: 18 27.799 2.081 0.987 0.835 1.000 0.647 CB 1.222 20 residues pruned to eliminate duplicates Z: 18 29.923 2.054 0.848 0.886 1.000 0.824 CB 1.380 19 residues pruned to eliminate duplicates Z: 16 28.459 1.980 1.042 0.850 1.000 0.667 CB 1.346 16 residues pruned to eliminate duplicates Z: 15 18.101 1.915 0.918 0.592 0.857 0.500 CB 1.408 15 residues pruned to eliminate duplicates Z: 16 25.082 2.051 0.977 0.839 0.933 0.600 CB 1.278 16 residues pruned to eliminate duplicates Z: 13 20.766 2.022 0.553 0.769 0.917 0.667 CB 1.641 13 residues pruned to eliminate duplicates Z: 15 16.961 1.924 0.573 0.686 0.857 0.500 CB 1.473 15 residues pruned to eliminate duplicates Z: 17 24.005 2.051 0.914 0.871 0.938 0.688 CB 1.189 17 residues pruned to eliminate duplicates Z: 19 24.113 2.063 0.782 0.899 0.944 0.778 CB 1.170 19 residues pruned to eliminate duplicates Z: 12 18.455 1.919 0.792 0.792 0.909 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 15 10.412 1.937 0.261 0.358 0.929 0.429 CB 1.429 15 residues pruned to eliminate duplicates Z: 11 7.182 1.968 0.197 0.497 0.900 0.700 CB 1.074 11 residues pruned to eliminate duplicates Z: 15 6.946 1.945 0.262 0.376 0.786 0.429 CB 1.099 15 residues pruned to eliminate duplicates Z: 16 11.031 1.931 0.422 0.368 1.000 0.467 CB 1.194 15 residues pruned to eliminate duplicates Z: 7 5.439 1.518 0.441 0.430 0.833 0.667 CA 1.310 7 residues pruned to eliminate duplicates Z: 15 9.368 1.973 0.341 0.391 0.857 0.357 CB 1.238 15 residues pruned to eliminate duplicates Z: 16 11.356 1.973 0.484 0.383 0.933 0.400 CB 1.215 15 residues pruned to eliminate duplicates Z: 6 3.078 1.625 0.569 0.146 0.800 0.000 CB 1.044 Z: 6 4.366 1.615 0.627 0.368 0.600 0.200 C 1.427 6 1.395 1.241 0.711 0.354 0.400 0.000 O 0.860 ? Z: 6 5.235 1.690 0.329 0.414 1.000 0.800 CB 1.140 Z: 6 3.805 1.448 0.282 0.470 1.000 0.800 CB 0.944 6 residues pruned to eliminate duplicates Z: 7 3.612 1.491 0.612 0.337 0.833 0.333 CB 0.880 Z: 6 4.897 1.558 0.374 0.377 1.000 1.000 CB 1.168 6 residues pruned to eliminate duplicates Z: 16 10.382 1.801 0.341 0.290 1.000 0.467 N 1.404 16 residues pruned to eliminate duplicates Z: 18 9.021 1.897 0.197 0.337 0.882 0.471 CB 1.305 18 residues pruned to eliminate duplicates Z: 19 9.820 1.821 0.503 0.298 0.889 0.500 CB 1.193 19 residues pruned to eliminate duplicates Z: 17 8.873 1.893 0.316 0.323 0.875 0.312 CB 1.236 17 residues pruned to eliminate duplicates Z: 18 9.936 1.831 0.387 0.344 0.882 0.471 N 1.275 18 residues pruned to eliminate duplicates Z: 15 10.451 1.913 0.391 0.287 0.929 0.357 N 1.437 15 residues pruned to eliminate duplicates Z: 19 10.534 1.872 0.488 0.291 0.833 0.556 CB 1.352 19 residues pruned to eliminate duplicates Z: 15 10.215 1.937 0.411 0.345 0.857 0.429 CB 1.379 15 residues pruned to eliminate duplicates Z: 33 21.735 1.968 0.411 0.495 0.969 0.719 CB 1.436 33 residues pruned to eliminate duplicates Z: 8 4.024 1.850 0.433 0.285 0.571 0.286 CB 1.280 8 residues pruned to eliminate duplicates Z: 16 7.199 1.778 0.360 0.325 0.800 0.267 CB 1.165 16 residues pruned to eliminate duplicates Z: 14 8.426 1.882 0.318 0.404 0.923 0.385 CB 1.129 13 residues pruned to eliminate duplicates Z: 6 3.333 1.364 0.543 0.282 0.800 0.400 O 1.132 6 residues pruned to eliminate duplicates Z: 15 13.400 1.869 0.538 0.479 0.929 0.500 CB 1.371 14 residues pruned to eliminate duplicates Z: 7 5.100 1.457 0.495 0.412 1.000 0.500 N 1.048 7 residues pruned to eliminate duplicates Z: 9 10.383 1.914 0.533 0.459 0.875 0.750 CB 1.490 12 residues pruned to eliminate duplicates Z: 8 3.341 1.282 1.013 0.356 0.857 0.429 N 0.667 Z: 8 4.830 1.554 0.348 0.765 0.714 0.429 CB 0.965 14 residues pruned to eliminate duplicates Z: 9 5.949 1.452 0.290 0.633 0.875 0.000 CB 1.133 9 residues pruned to eliminate duplicates Z: 10 7.913 1.517 0.376 0.860 1.000 0.667 CB 0.929 Z: 9 8.693 1.735 0.382 0.801 0.875 0.875 N 1.126 19 residues pruned to eliminate duplicates Z: 10 9.099 1.694 0.195 0.834 1.000 0.778 CB 1.123 10 residues pruned to eliminate duplicates Z: 9 10.129 1.716 0.594 0.853 1.000 0.750 N 0.967 10 residues pruned to eliminate duplicates Z: 12 11.250 1.615 0.393 0.883 1.000 0.818 N 1.090 9 residues pruned to eliminate duplicates Z: 11 11.017 1.626 0.511 0.898 1.000 0.800 N 1.014 11 residues pruned to eliminate duplicates Z: 8 9.427 1.768 0.462 0.897 1.000 1.000 N 0.987 8 residues pruned to eliminate duplicates Z: 6 6.485 1.986 -0.035 0.435 1.000 0.800 CB 1.620 6 residues pruned to eliminate duplicates Z: 8 6.518 2.022 -0.008 0.407 0.857 0.571 CB 1.579 8 residues pruned to eliminate duplicates Z: 9 5.630 1.988 -0.003 0.300 0.875 0.375 CB 1.435 9 residues pruned to eliminate duplicates Z: 9 4.173 1.960 0.148 0.305 0.625 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 9 6.960 1.953 0.026 0.414 0.875 0.375 CB 1.536 9 residues pruned to eliminate duplicates Z: 9 5.316 1.921 -0.011 0.389 0.750 0.250 CB 1.484 9 residues pruned to eliminate duplicates Z: 10 5.675 1.793 -0.032 0.453 1.000 0.444 CB 1.145 10 residues pruned to eliminate duplicates Z: 7 2.442 1.381 0.390 0.510 1.000 0.667 CB 0.514 Z: 11 23.369 2.192 0.785 0.791 0.900 0.600 CB 1.625 11 residues pruned to eliminate duplicates Z: 50 31.039 1.984 0.551 0.583 0.980 0.653 CB 1.358 53 residues pruned to eliminate duplicates Z: 22 26.473 1.975 0.352 0.893 1.000 0.714 CB 1.554 22 residues pruned to eliminate duplicates Z: 22 17.914 1.941 0.536 0.525 0.857 0.571 CB 1.492 22 residues pruned to eliminate duplicates Z: 25 25.721 2.052 0.739 0.568 0.875 0.583 CB 1.574 25 residues pruned to eliminate duplicates Z: 48 33.434 2.018 0.662 0.625 0.979 0.638 CB 1.321 49 residues pruned to eliminate duplicates Z: 21 30.332 2.038 0.539 0.929 1.000 0.800 CB 1.513 21 residues pruned to eliminate duplicates Z: 20 27.172 2.022 0.800 0.723 0.947 0.789 CB 1.477 20 residues pruned to eliminate duplicates Z: 50 28.749 1.956 0.587 0.559 0.878 0.633 CB 1.424 50 residues pruned to eliminate duplicates Z: 20 28.414 2.050 0.662 0.785 1.000 0.684 CB 1.489 20 residues pruned to eliminate duplicates Z: 47 28.403 1.983 0.545 0.524 1.000 0.674 CB 1.335 47 residues pruned to eliminate duplicates Z: 28 28.102 2.031 0.623 0.667 0.926 0.704 CB 1.518 28 residues pruned to eliminate duplicates Z: 30 29.615 2.046 0.580 0.766 1.000 0.690 CB 1.343 30 residues pruned to eliminate duplicates Z: 31 34.305 2.063 0.670 0.757 0.933 0.767 CB 1.549 32 residues pruned to eliminate duplicates Z: 21 37.894 2.086 0.968 0.882 0.950 0.650 CB 1.572 20 residues pruned to eliminate duplicates Z: 21 30.298 2.039 0.675 0.884 1.000 0.650 CB 1.433 21 residues pruned to eliminate duplicates Z: 30 22.006 1.962 0.591 0.646 0.897 0.655 CB 1.274 30 residues pruned to eliminate duplicates Z: 12 12.335 1.706 0.738 0.609 0.909 0.545 CB 1.244 13 residues pruned to eliminate duplicates Z: 22 32.918 1.985 0.847 0.896 1.000 0.714 CB 1.404 22 residues pruned to eliminate duplicates Z: 12 9.362 1.671 0.319 0.553 1.000 0.455 CB 1.216 11 residues pruned to eliminate duplicates Z: 7 4.554 1.488 0.658 0.365 0.833 0.667 CA 1.045 Z: 7 3.021 1.336 0.374 0.266 1.000 0.500 N 0.877 7 residues pruned to eliminate duplicates Z: 18 8.461 1.912 0.361 0.308 0.882 0.529 CB 1.106 18 residues pruned to eliminate duplicates Z: 16 10.910 1.980 0.346 0.371 0.933 0.667 CB 1.301 16 residues pruned to eliminate duplicates Z: 18 13.006 1.941 0.467 0.367 0.941 0.588 CB 1.357 25 residues pruned to eliminate duplicates Z: 18 8.816 1.837 0.333 0.402 0.882 0.588 CB 1.098 18 residues pruned to eliminate duplicates Z: 28 13.493 1.873 0.489 0.359 0.889 0.407 CB 1.219 28 residues pruned to eliminate duplicates Z: 43 23.756 1.968 0.409 0.518 0.952 0.595 CB 1.364 43 residues pruned to eliminate duplicates Z: 41 23.798 1.961 0.488 0.506 0.950 0.775 CB 1.349 41 residues pruned to eliminate duplicates Z: 29 19.431 1.928 0.462 0.492 0.964 0.643 CB 1.363 29 residues pruned to eliminate duplicates Z: 29 19.808 1.967 0.597 0.464 0.929 0.750 CB 1.332 30 residues pruned to eliminate duplicates Z: 6 2.827 1.314 0.415 0.445 1.000 0.800 N 0.720 6 residues pruned to eliminate duplicates Z: 27 16.788 1.937 0.413 0.443 0.962 0.577 CB 1.327 27 residues pruned to eliminate duplicates Z: 16 8.023 1.751 0.627 0.412 0.800 0.600 CB 0.997 16 residues pruned to eliminate duplicates Z: 31 17.873 1.886 0.612 0.436 0.900 0.633 CB 1.274 31 residues pruned to eliminate duplicates Z: 30 15.840 1.841 0.600 0.391 0.828 0.552 N 1.354 30 residues pruned to eliminate duplicates Z: 12 14.250 1.891 0.782 0.482 1.000 0.727 CB 1.298 12 residues pruned to eliminate duplicates Z: 12 14.048 1.881 0.850 0.445 1.000 0.818 CB 1.288 12 residues pruned to eliminate duplicates Z: 12 16.348 1.935 0.987 0.570 0.909 0.727 CB 1.318 12 residues pruned to eliminate duplicates Z: 6 2.126 1.672 0.445 0.108 0.600 0.200 O 1.080 438 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 8 D: 6 E: 13 F: 6 G: 12 H: 12 I: 7 J: 12 K: 7 L: 6 M: 6 N: 7 O: 7 P: 7 Q: 7 R: 8 S: 9 T: 10 U: 8 V: 22 W: 57 X: 7 Y: 8 Z: 19 Z: 18 Z: 15 Z: 12 Z: 59 Z: 47 CC for partial structure against native data = 21.99 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.530, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.617, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.685, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.685, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.687, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.687, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.685, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3342 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 725 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 25.231 1.913 0.572 0.905 1.000 0.895 CB 1.370 B: 6 16.574 2.080 0.817 0.865 1.000 1.000 CB 1.437 6 residues pruned to eliminate duplicates C: 20 33.710 2.146 0.636 0.893 1.000 0.842 CB 1.581 D: 21 17.742 1.750 0.662 0.737 0.850 0.600 CB 1.298 21 residues pruned to eliminate duplicates E: 21 31.165 2.012 0.819 0.918 1.000 0.850 CB 1.342 20 residues pruned to eliminate duplicates F: 7 4.365 1.832 0.612 0.164 0.667 0.167 N 1.363 G: 29 30.249 2.054 0.664 0.655 0.964 0.714 CB 1.503 15 residues pruned to eliminate duplicates H: 21 34.195 2.053 0.783 0.916 1.000 0.850 CB 1.475 21 residues pruned to eliminate duplicates I: 12 9.101 1.807 0.777 0.332 0.727 0.545 CB 1.412 J: 14 21.577 2.009 0.487 0.920 1.000 0.923 CB 1.410 K: 21 33.544 2.081 0.701 0.889 1.000 0.800 CB 1.525 21 residues pruned to eliminate duplicates L: 7 12.008 1.864 0.531 0.900 1.000 1.000 CB 1.227 M: 32 19.592 2.001 0.526 0.472 0.871 0.484 CB 1.361 11 residues pruned to eliminate duplicates N: 17 25.777 1.952 0.809 0.890 1.000 0.875 CB 1.313 O: 9 13.606 1.927 0.391 0.806 1.000 0.750 CB 1.373 P: 10 8.999 1.793 0.243 0.492 1.000 0.556 CB 1.356 Q: 19 17.022 1.927 0.489 0.859 0.889 0.833 CB 1.158 19 residues pruned to eliminate duplicates R: 15 24.867 2.175 0.285 0.913 0.929 0.786 CB 1.812 15 residues pruned to eliminate duplicates S: 14 25.741 2.176 0.353 0.908 1.000 0.846 CB 1.723 14 residues pruned to eliminate duplicates T: 11 14.008 1.962 0.537 0.821 1.000 0.900 CB 1.112 U: 11 8.585 1.730 0.272 0.856 1.000 0.800 CB 0.910 V: 20 35.550 2.105 0.905 0.911 0.947 0.789 CB 1.522 21 residues pruned to eliminate duplicates W: 12 9.612 2.061 0.439 0.359 0.727 0.455 N 1.565 21 residues pruned to eliminate duplicates X: 15 14.147 1.776 0.250 0.833 0.929 0.786 CB 1.375 15 residues pruned to eliminate duplicates Y: 21 20.128 1.928 0.222 0.919 0.950 0.900 CB 1.417 21 residues pruned to eliminate duplicates Z: 8 8.427 1.946 0.212 0.599 0.857 0.429 N 1.434 Z: 40 19.596 1.946 0.401 0.372 0.923 0.436 CB 1.430 33 residues pruned to eliminate duplicates Z: 9 6.076 1.937 0.416 0.464 0.750 0.500 CB 1.083 Z: 11 8.614 1.970 0.217 0.759 0.900 0.500 CB 1.003 11 residues pruned to eliminate duplicates Z: 22 26.304 1.997 0.427 0.881 1.000 0.905 CB 1.459 22 residues pruned to eliminate duplicates Z: 21 24.301 2.032 0.248 0.904 0.950 0.800 CB 1.607 21 residues pruned to eliminate duplicates Z: 7 3.729 1.596 -0.098 0.805 0.833 0.500 CB 0.973 Z: 10 8.370 1.976 0.389 0.754 0.778 0.667 CB 1.042 10 residues pruned to eliminate duplicates Z: 21 30.249 2.025 0.775 0.871 1.000 0.850 CB 1.373 21 residues pruned to eliminate duplicates Z: 16 18.802 1.983 0.668 0.755 0.933 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 20 25.841 2.001 0.819 0.893 1.000 0.579 CB 1.169 20 residues pruned to eliminate duplicates Z: 14 21.019 1.959 0.566 0.874 0.923 0.846 CB 1.499 14 residues pruned to eliminate duplicates Z: 21 9.250 1.914 0.402 0.331 0.750 0.450 CB 1.237 9 residues pruned to eliminate duplicates Z: 7 9.733 2.025 0.570 0.560 0.833 0.500 CB 1.415 7 residues pruned to eliminate duplicates Z: 9 8.287 1.811 0.344 0.694 0.750 0.500 CB 1.344 Z: 15 26.559 2.094 0.572 0.899 1.000 0.786 CB 1.541 15 residues pruned to eliminate duplicates Z: 8 7.023 1.790 0.541 0.522 0.714 0.429 CA 1.319 Z: 11 5.025 1.648 0.498 0.178 0.700 0.400 CA 1.357 Z: 9 4.693 1.839 0.598 0.484 0.750 0.750 CB 0.765 Z: 30 20.132 2.042 0.530 0.454 0.828 0.655 CB 1.516 30 residues pruned to eliminate duplicates Z: 23 10.405 1.799 0.333 0.429 0.864 0.455 CB 1.152 Z: 15 15.010 2.022 0.603 0.602 0.857 0.714 CB 1.310 15 residues pruned to eliminate duplicates Z: 18 24.505 1.987 0.421 0.927 1.000 0.882 CA 1.476 16 residues pruned to eliminate duplicates Z: 31 21.530 2.038 0.631 0.493 0.900 0.700 CB 1.322 39 residues pruned to eliminate duplicates Z: 21 36.417 2.041 0.939 0.892 1.000 0.750 CB 1.478 20 residues pruned to eliminate duplicates Z: 20 21.314 1.834 0.334 0.912 1.000 0.842 CB 1.416 35 residues pruned to eliminate duplicates Z: 13 8.576 1.979 0.270 0.831 1.000 0.750 CB 0.740 Z: 9 6.585 1.861 0.331 0.553 0.875 0.625 CB 1.020 Z: 6 3.479 1.642 1.127 0.345 0.600 0.400 CB 0.879 Z: 7 8.097 1.787 0.109 0.629 1.000 0.833 O 1.478 Z: 9 4.889 1.815 -0.038 0.405 0.875 0.500 CB 1.251 4 residues pruned to eliminate duplicates Z: 6 6.380 1.690 0.592 0.524 0.800 0.600 O 1.295 Z: 19 23.682 2.024 0.332 0.846 1.000 0.667 CB 1.538 19 residues pruned to eliminate duplicates Z: 20 27.288 2.051 0.308 0.919 0.947 0.895 CB 1.737 20 residues pruned to eliminate duplicates Z: 8 4.043 1.823 0.801 0.791 1.000 0.857 CB 0.361 Z: 16 8.259 1.876 0.396 0.840 1.000 0.867 CB 0.608 Z: 18 13.504 1.900 0.513 0.435 0.882 0.529 N 1.382 7 residues pruned to eliminate duplicates Z: 7 6.306 1.885 0.103 0.640 1.000 1.000 CB 1.086 Z: 9 9.726 1.768 0.643 0.504 1.000 0.500 CB 1.179 9 residues pruned to eliminate duplicates Z: 7 11.503 1.830 0.453 0.735 1.000 0.833 CA 1.430 8 residues pruned to eliminate duplicates Z: 16 29.719 2.057 0.720 0.903 1.000 0.933 CB 1.546 17 residues pruned to eliminate duplicates Z: 18 21.256 1.972 0.649 0.844 0.882 0.765 CB 1.338 18 residues pruned to eliminate duplicates Z: 49 33.863 2.018 0.603 0.641 0.896 0.625 CB 1.478 49 residues pruned to eliminate duplicates Z: 13 11.846 1.976 0.613 0.877 1.000 0.833 CB 0.779 13 residues pruned to eliminate duplicates Z: 30 19.036 1.930 0.493 0.517 0.931 0.655 CB 1.295 30 residues pruned to eliminate duplicates Z: 14 16.618 1.988 0.580 0.780 0.846 0.692 CB 1.354 13 residues pruned to eliminate duplicates Z: 6 5.640 1.820 0.073 0.668 1.000 0.600 CB 1.105 6 1.767 1.505 0.405 0.297 0.600 0.400 N 0.782 ? Z: 13 23.280 2.028 0.624 0.914 1.000 0.667 CB 1.442 13 residues pruned to eliminate duplicates Z: 6 5.683 1.980 0.144 0.782 1.000 0.800 CB 0.875 6 residues pruned to eliminate duplicates Z: 12 14.668 1.913 0.314 0.893 0.909 0.909 CB 1.389 12 residues pruned to eliminate duplicates Z: 17 16.633 1.998 0.438 0.499 1.000 0.625 CB 1.448 18 residues pruned to eliminate duplicates Z: 21 33.155 2.021 0.915 0.906 0.950 0.900 CB 1.434 21 residues pruned to eliminate duplicates Z: 20 19.551 1.793 0.693 0.858 0.895 0.684 CB 1.217 20 residues pruned to eliminate duplicates Z: 13 25.072 2.072 0.808 0.920 0.917 0.750 CB 1.485 13 residues pruned to eliminate duplicates Z: 14 23.427 1.942 0.720 0.900 0.923 0.769 CB 1.505 14 residues pruned to eliminate duplicates Z: 8 18.716 2.052 0.635 0.740 1.000 0.857 CA 1.700 8 residues pruned to eliminate duplicates Z: 8 15.548 1.780 0.993 0.694 1.000 0.714 O 1.388 Z: 7 7.306 1.802 0.338 0.544 0.833 0.500 CB 1.422 Z: 15 9.105 1.806 0.596 0.413 0.714 0.429 CB 1.295 Z: 29 17.780 2.006 0.467 0.448 0.821 0.643 CB 1.467 29 residues pruned to eliminate duplicates Z: 6 6.084 1.989 0.115 0.816 0.800 0.600 CB 1.165 Z: 21 31.258 2.041 0.690 0.892 1.000 0.700 CB 1.455 21 residues pruned to eliminate duplicates Z: 9 3.077 1.595 0.901 0.670 0.875 0.500 CB 0.350 Z: 7 5.382 1.252 0.482 0.783 1.000 0.500 N 0.923 Z: 15 31.305 2.197 0.858 0.924 1.000 0.786 CB 1.439 15 residues pruned to eliminate duplicates Z: 18 6.967 1.807 0.367 0.266 0.706 0.353 CB 1.266 Z: 11 7.540 1.916 0.338 0.780 0.800 0.600 CB 0.908 8 residues pruned to eliminate duplicates Z: 8 8.301 1.806 0.163 0.805 0.857 0.714 CB 1.335 8 residues pruned to eliminate duplicates Z: 9 5.516 1.746 0.440 0.315 0.875 0.500 CB 1.087 10 residues pruned to eliminate duplicates Z: 11 9.911 1.887 0.782 0.432 0.900 0.500 CB 1.111 Z: 11 10.334 1.743 0.506 0.443 0.900 0.500 N 1.466 6 residues pruned to eliminate duplicates Z: 12 25.512 2.021 0.889 0.927 1.000 0.818 CB 1.412 12 residues pruned to eliminate duplicates Z: 10 3.138 1.880 0.153 0.250 0.556 0.333 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 5.528 1.823 0.023 0.615 0.875 0.750 CB 1.074 Z: 6 7.483 1.717 0.950 0.684 1.000 0.800 CB 0.845 Z: 11 7.111 1.795 0.270 0.444 0.700 0.500 N 1.493 Z: 10 4.736 1.685 0.394 0.500 0.778 0.556 CB 0.864 Z: 19 32.579 2.151 0.506 0.947 1.000 0.944 CB 1.639 19 residues pruned to eliminate duplicates Z: 10 8.049 1.761 0.427 0.390 0.889 0.333 O 1.350 10 residues pruned to eliminate duplicates Z: 7 5.435 1.677 0.626 0.493 0.667 0.500 CB 1.229 7 residues pruned to eliminate duplicates Z: 6 5.458 1.214 0.908 0.673 1.000 0.600 CB 0.898 Z: 20 26.147 2.109 0.282 0.909 1.000 0.895 CB 1.574 20 residues pruned to eliminate duplicates Z: 6 3.210 1.528 0.226 0.343 0.800 0.400 N 1.136 Z: 18 8.878 1.824 0.519 0.322 0.765 0.412 CB 1.236 10 residues pruned to eliminate duplicates Z: 7 2.893 1.801 0.113 0.290 0.667 0.667 CB 1.118 Z: 10 5.461 1.734 0.164 0.742 0.889 0.667 CB 0.817 Z: 14 17.234 2.041 0.716 0.759 0.769 0.538 CB 1.409 14 residues pruned to eliminate duplicates Z: 11 27.483 2.076 1.028 0.848 1.000 0.800 CB 1.531 11 residues pruned to eliminate duplicates Z: 6 5.390 1.611 0.912 0.720 1.000 0.200 CB 0.641 6 residues pruned to eliminate duplicates Z: 7 6.076 1.570 0.604 0.488 0.833 0.333 N 1.196 Z: 14 8.293 1.874 0.411 0.415 0.846 0.462 CB 1.123 14 residues pruned to eliminate duplicates Z: 8 10.172 1.920 0.428 0.565 1.000 0.714 CB 1.318 Z: 15 24.401 1.942 0.764 0.793 1.000 0.714 CB 1.473 15 residues pruned to eliminate duplicates Z: 13 23.699 2.023 0.666 0.896 1.000 0.750 CB 1.453 13 residues pruned to eliminate duplicates Z: 25 17.931 1.916 0.559 0.611 0.875 0.792 CB 1.261 25 residues pruned to eliminate duplicates 8 1.777 1.584 -0.003 0.296 0.857 0.286 CB 0.623 ? Z: 11 6.052 1.794 0.437 0.696 0.800 0.700 CB 0.776 11 residues pruned to eliminate duplicates Z: 11 8.704 1.982 0.381 0.852 1.000 0.900 CB 0.744 11 residues pruned to eliminate duplicates Z: 10 6.750 1.815 -0.077 0.472 1.000 0.444 CB 1.382 10 residues pruned to eliminate duplicates Z: 7 3.824 1.566 0.206 0.283 0.833 0.333 CB 1.267 Z: 9 4.455 1.704 0.065 0.400 0.875 0.250 CB 1.101 9 residues pruned to eliminate duplicates Z: 6 2.828 1.762 0.210 0.364 0.600 0.400 CB 1.145 6 residues pruned to eliminate duplicates Z: 7 3.989 1.772 0.069 0.419 1.000 0.667 CB 0.936 Z: 34 28.914 2.000 0.596 0.727 0.970 0.727 CB 1.326 34 residues pruned to eliminate duplicates Z: 6 7.201 1.724 0.300 0.684 1.000 0.400 CB 1.213 Z: 6 6.747 1.750 0.520 0.794 1.000 0.800 CB 0.877 6 residues pruned to eliminate duplicates Z: 10 7.937 1.691 0.584 0.500 0.778 0.444 CB 1.270 15 residues pruned to eliminate duplicates Z: 13 17.606 1.976 0.755 0.724 0.833 0.750 CB 1.437 13 residues pruned to eliminate duplicates Z: 6 4.223 1.714 0.212 0.436 0.800 0.600 CB 1.214 6 residues pruned to eliminate duplicates Z: 6 3.786 1.136 0.628 0.624 0.800 0.400 C 1.018 Z: 8 4.708 1.571 0.513 0.296 0.714 0.286 O 1.317 Z: 7 7.670 1.826 0.324 0.634 1.000 0.500 CB 1.142 Z: 16 29.369 2.025 0.874 0.918 1.000 0.867 CB 1.410 16 residues pruned to eliminate duplicates Z: 11 16.680 1.991 0.369 0.825 0.900 0.800 CB 1.623 11 residues pruned to eliminate duplicates Z: 7 6.820 1.736 0.203 0.694 1.000 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 13 8.154 1.690 0.325 0.458 0.833 0.583 CB 1.317 14 residues pruned to eliminate duplicates Z: 6 9.218 1.929 0.520 0.577 1.000 0.400 CB 1.305 5 residues pruned to eliminate duplicates Z: 8 10.016 1.787 0.607 0.911 1.000 1.000 CB 0.935 6 residues pruned to eliminate duplicates Z: 25 20.444 1.984 0.460 0.566 0.958 0.792 CB 1.410 25 residues pruned to eliminate duplicates Z: 6 2.758 1.520 0.467 0.278 0.800 0.400 CB 0.889 Z: 10 8.309 1.899 0.630 0.535 0.889 0.556 CB 0.972 Z: 13 7.667 1.888 0.453 0.503 0.833 0.667 CB 0.966 Z: 6 3.067 1.646 0.089 0.482 1.000 0.400 CB 0.779 Z: 8 5.248 1.772 0.269 0.604 0.857 0.571 CB 0.932 Z: 21 21.717 1.954 0.266 0.911 0.950 0.950 CB 1.465 21 residues pruned to eliminate duplicates Z: 13 11.104 1.826 0.859 0.422 0.833 0.500 N 1.229 15 residues pruned to eliminate duplicates Z: 6 2.538 1.594 0.524 0.297 0.800 0.400 CB 0.733 Z: 11 5.856 1.589 0.472 0.413 1.000 0.500 CB 0.868 Z: 7 12.043 1.930 0.472 0.702 1.000 0.667 CB 1.440 7 residues pruned to eliminate duplicates Z: 11 6.479 1.601 0.256 0.406 0.800 0.300 CB 1.405 9 residues pruned to eliminate duplicates Z: 8 5.003 1.573 0.616 0.365 0.714 0.286 CB 1.204 Z: 18 22.459 2.047 0.747 0.909 0.941 0.647 CB 1.149 18 residues pruned to eliminate duplicates Z: 7 4.391 1.994 0.103 0.399 0.833 0.500 CB 1.088 Z: 7 9.973 1.783 0.752 0.515 0.833 0.667 O 1.540 6 residues pruned to eliminate duplicates Z: 7 6.803 1.680 0.349 0.382 1.000 0.500 O 1.389 7 residues pruned to eliminate duplicates Z: 6 7.287 1.947 0.410 0.606 1.000 0.600 CB 1.074 Z: 6 2.085 1.377 0.330 0.422 0.600 0.400 CB 0.920 Z: 13 3.636 1.638 0.133 0.254 0.667 0.250 CB 1.125 8 residues pruned to eliminate duplicates Z: 8 7.971 1.611 0.856 0.444 0.857 0.714 N 1.245 8 residues pruned to eliminate duplicates Z: 10 14.587 1.996 0.470 0.783 1.000 0.667 CB 1.292 9 residues pruned to eliminate duplicates Z: 25 9.915 1.827 0.532 0.281 0.833 0.458 CB 1.111 20 residues pruned to eliminate duplicates Z: 6 4.316 1.627 0.800 0.499 0.800 0.600 CB 0.825 Z: 6 5.956 1.710 0.745 0.592 0.800 0.600 CB 1.022 Z: 6 2.142 1.386 0.323 0.285 0.600 0.400 N 1.108 Z: 10 3.967 1.582 0.325 0.261 0.667 0.333 CB 1.244 Z: 6 2.536 1.549 0.305 0.457 0.600 0.600 CB 0.977 Z: 6 11.749 1.938 0.434 0.799 1.000 1.000 CA 1.455 6 1.871 1.193 0.226 0.472 1.000 0.800 CB 0.589 ? Z: 8 3.687 1.784 0.285 0.653 0.857 0.571 CB 0.615 Z: 7 3.554 1.521 0.370 0.772 0.833 0.667 CB 0.657 Z: 12 5.100 1.784 0.235 0.326 0.909 0.636 CB 0.930 12 residues pruned to eliminate duplicates Z: 6 3.633 1.713 0.302 0.726 0.800 0.400 CB 0.743 6 residues pruned to eliminate duplicates 6 0.927 1.325 -0.086 0.452 0.800 0.800 CB 0.450 ? Z: 7 9.279 1.796 0.672 0.611 0.833 0.833 CB 1.363 Z: 10 7.498 1.620 0.683 0.427 0.889 0.556 N 1.113 6 1.180 1.514 -0.022 0.300 0.400 0.400 CB 1.114 ? Z: 11 9.753 1.946 0.391 0.526 0.900 0.600 CB 1.234 12 residues pruned to eliminate duplicates Z: 6 5.422 1.693 0.415 0.505 0.800 0.400 O 1.259 Z: 12 15.050 1.977 0.346 0.788 0.909 0.727 CB 1.457 12 residues pruned to eliminate duplicates Z: 12 5.101 1.611 0.704 0.153 0.818 0.273 CB 1.050 Z: 10 6.688 1.782 0.558 0.604 0.889 0.667 CB 0.818 10 residues pruned to eliminate duplicates Z: 11 5.864 1.651 0.361 0.412 0.800 0.400 CB 1.131 11 residues pruned to eliminate duplicates Z: 6 4.109 1.469 0.275 0.576 0.800 0.400 CB 1.140 Z: 11 8.189 1.645 0.348 0.393 0.900 0.400 N 1.453 11 residues pruned to eliminate duplicates Z: 10 3.839 1.453 0.589 0.411 0.667 0.333 CB 0.913 Z: 17 25.157 1.945 0.695 0.803 1.000 0.875 CB 1.464 17 residues pruned to eliminate duplicates Z: 7 5.083 1.744 0.419 0.374 0.667 0.500 N 1.439 7 residues pruned to eliminate duplicates Z: 39 23.356 2.005 0.671 0.495 0.895 0.579 CB 1.269 39 residues pruned to eliminate duplicates Z: 9 5.455 1.501 0.483 0.522 1.000 0.250 CB 0.848 8 residues pruned to eliminate duplicates Z: 12 7.513 1.687 0.120 0.496 1.000 0.727 CB 1.204 8 residues pruned to eliminate duplicates Z: 8 6.571 1.664 0.492 0.521 0.857 0.571 CB 1.142 9 residues pruned to eliminate duplicates Z: 6 2.249 1.679 0.108 0.319 0.600 0.400 CB 1.100 Z: 6 2.304 1.292 0.879 0.295 0.600 0.400 O 0.890 Z: 17 31.478 2.074 0.809 0.930 1.000 1.000 CB 1.467 28 residues pruned to eliminate duplicates Z: 17 9.099 1.733 0.215 0.471 0.875 0.562 CB 1.271 13 residues pruned to eliminate duplicates Z: 8 7.426 1.671 0.637 0.659 0.714 0.571 N 1.240 6 residues pruned to eliminate duplicates Z: 10 9.908 1.638 0.641 0.881 0.889 0.778 N 1.001 10 residues pruned to eliminate duplicates Z: 6 2.266 1.437 0.390 0.336 0.600 0.600 O 1.011 6 residues pruned to eliminate duplicates Z: 6 3.290 1.652 0.679 0.298 0.600 0.400 N 1.108 Z: 9 3.869 1.374 0.503 0.469 0.750 0.375 CB 0.912 Z: 7 3.876 1.421 0.085 0.615 0.833 0.500 CB 1.105 Z: 8 3.351 1.482 -0.039 0.512 0.857 0.429 CB 1.024 Z: 7 6.228 1.564 0.894 0.880 1.000 0.833 CB 0.622 Z: 9 6.183 1.511 0.589 0.305 0.875 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 9 8.388 1.902 0.439 0.659 0.875 0.625 CB 1.069 8 residues pruned to eliminate duplicates Z: 9 5.802 2.036 0.061 0.853 1.000 1.000 CB 0.702 9 residues pruned to eliminate duplicates Z: 17 8.372 1.690 0.373 0.369 0.750 0.312 CB 1.383 17 residues pruned to eliminate duplicates Z: 11 9.524 1.772 0.456 0.491 0.900 0.700 CB 1.309 Z: 7 8.483 1.573 0.568 0.656 1.000 0.667 CA 1.215 Z: 6 4.173 1.534 0.554 0.299 1.000 0.400 CB 0.979 Z: 10 5.458 1.582 0.467 0.468 1.000 0.444 CB 0.810 10 residues pruned to eliminate duplicates Z: 8 6.718 1.559 0.711 0.455 0.714 0.429 O 1.396 Z: 7 10.721 1.824 0.694 0.609 1.000 0.667 CB 1.278 6 1.750 1.370 0.861 0.386 0.600 0.400 CB 0.578 ? Z: 7 2.463 1.695 0.160 0.248 0.500 0.500 O 1.368 Z: 10 4.839 1.831 0.461 0.432 0.889 0.556 CB 0.727 Z: 9 3.789 1.519 0.707 0.317 0.625 0.375 CB 1.012 Z: 9 2.307 1.403 0.098 0.253 0.750 0.625 CB 0.938 Z: 10 3.286 1.713 -0.015 0.292 1.000 0.444 CB 0.819 Z: 6 9.838 2.029 0.262 0.656 1.000 1.000 CA 1.486 Z: 25 24.454 2.012 0.622 0.623 0.917 0.667 CB 1.486 25 residues pruned to eliminate duplicates Z: 6 3.818 1.668 0.458 0.360 1.000 0.600 CB 0.816 Z: 8 10.187 1.719 0.658 0.822 0.857 0.429 CB 1.191 7 residues pruned to eliminate duplicates Z: 16 29.110 2.021 0.740 0.855 1.000 0.800 CB 1.577 16 residues pruned to eliminate duplicates Z: 6 2.809 1.712 0.230 0.585 1.000 0.800 CB 0.550 Z: 9 3.217 1.531 0.362 0.352 0.750 0.500 CB 0.854 Z: 7 5.557 1.743 0.436 0.434 0.833 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 17 24.932 2.027 0.597 0.898 1.000 0.812 CB 1.377 17 residues pruned to eliminate duplicates Z: 10 5.488 1.496 0.708 0.279 0.778 0.556 N 1.181 Z: 9 5.445 1.478 0.825 0.491 0.625 0.500 CB 1.153 Z: 20 10.958 1.791 0.434 0.452 0.895 0.684 CB 1.149 20 residues pruned to eliminate duplicates Z: 9 3.226 1.474 0.160 0.349 0.750 0.250 CB 1.047 Z: 8 4.875 1.317 1.051 0.445 0.714 0.571 N 1.011 Z: 12 7.396 1.990 0.188 0.903 1.000 0.909 CB 0.673 20 residues pruned to eliminate duplicates Z: 11 6.314 1.719 0.308 0.405 0.800 0.400 CB 1.227 Z: 8 3.353 1.525 0.203 0.273 0.714 0.429 CB 1.251 Z: 6 4.031 1.137 0.549 0.771 1.000 0.800 N 0.806 Z: 12 3.074 1.532 0.294 0.206 0.636 0.364 CB 1.040 Z: 12 4.285 1.624 0.307 0.221 0.909 0.545 N 0.928 Z: 7 2.302 1.467 0.052 0.488 0.833 0.500 CB 0.739 Z: 7 2.323 1.416 0.157 0.359 0.667 0.500 O 1.010 Z: 13 17.420 1.828 0.630 0.843 0.917 0.667 CA 1.371 13 residues pruned to eliminate duplicates Z: 24 10.233 1.756 0.451 0.421 0.870 0.609 CB 1.046 24 residues pruned to eliminate duplicates Z: 21 34.407 2.044 0.897 0.915 0.950 0.800 CB 1.476 21 residues pruned to eliminate duplicates Z: 14 8.056 1.804 0.261 0.430 0.846 0.462 CB 1.247 10 residues pruned to eliminate duplicates Z: 28 24.542 2.053 0.519 0.639 0.926 0.741 CB 1.436 28 residues pruned to eliminate duplicates Z: 12 4.559 1.616 0.332 0.569 0.727 0.364 CB 0.822 Z: 6 2.664 1.416 0.241 0.439 0.600 0.600 CB 1.204 Z: 11 2.675 1.556 0.455 0.139 0.600 0.300 CB 0.975 Z: 9 4.517 1.618 0.322 0.454 0.750 0.625 N 1.043 Z: 12 4.916 1.482 0.455 0.349 0.909 0.182 CB 0.891 Z: 8 4.014 1.840 0.730 0.362 0.857 0.571 CB 0.645 Z: 6 2.039 1.155 0.257 0.521 1.000 0.800 N 0.616 13 residues pruned to eliminate duplicates Z: 9 4.358 1.619 0.855 0.350 0.750 0.500 CB 0.805 7 1.583 1.432 0.538 0.239 0.667 0.333 N 0.595 ? Using tripeptides from previous cycle as seeds Z: 9 4.350 1.651 0.351 0.062 0.875 0.375 CA 1.401 6 residues pruned to eliminate duplicates Z: 6 3.333 1.371 0.217 0.493 1.000 0.600 N 0.899 Z: 6 6.021 1.378 0.618 0.634 1.000 0.200 N 1.065 6 residues pruned to eliminate duplicates Z: 9 7.258 1.746 0.407 0.464 0.875 0.625 N 1.239 9 residues pruned to eliminate duplicates Z: 8 8.805 1.845 0.450 0.536 1.000 0.714 CB 1.200 8 residues pruned to eliminate duplicates Z: 7 4.657 1.700 0.382 0.323 0.833 0.000 N 1.180 7 residues pruned to eliminate duplicates Z: 7 4.307 1.664 0.114 0.360 0.833 0.333 O 1.323 7 residues pruned to eliminate duplicates Z: 11 5.843 1.711 0.518 0.227 0.800 0.300 CB 1.223 12 residues pruned to eliminate duplicates Z: 7 4.642 1.723 -0.047 0.498 0.833 0.667 O 1.388 7 residues pruned to eliminate duplicates Z: 9 7.566 1.909 0.087 0.385 1.000 0.375 CB 1.456 9 residues pruned to eliminate duplicates Z: 7 7.816 2.025 0.943 0.395 0.833 0.500 CB 1.087 7 residues pruned to eliminate duplicates Z: 9 9.871 1.832 0.654 0.620 0.875 0.750 CB 1.175 Z: 6 4.433 1.529 0.779 0.497 0.600 0.400 N 1.218 6 residues pruned to eliminate duplicates Z: 12 6.423 1.745 0.163 0.435 0.909 0.182 CB 1.123 12 residues pruned to eliminate duplicates Z: 12 7.808 1.866 0.340 0.335 0.818 0.364 CB 1.378 12 residues pruned to eliminate duplicates Z: 13 10.760 1.862 0.531 0.417 0.917 0.500 CB 1.295 24 residues pruned to eliminate duplicates Z: 6 2.800 1.578 0.619 0.215 0.600 0.600 N 1.144 6 residues pruned to eliminate duplicates Z: 7 7.559 1.894 0.324 0.849 1.000 0.667 CB 0.912 Z: 7 8.212 1.885 0.447 0.858 1.000 0.833 CB 0.905 7 residues pruned to eliminate duplicates Z: 8 7.605 1.950 0.090 0.845 1.000 0.714 CB 1.005 15 residues pruned to eliminate duplicates Z: 6 10.891 2.090 0.492 0.814 1.000 0.800 CB 1.188 25 residues pruned to eliminate duplicates Z: 7 9.722 1.869 0.474 0.689 1.000 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 9 4.297 1.864 0.475 0.564 0.750 0.625 CB 0.692 9 residues pruned to eliminate duplicates Z: 6 5.489 1.716 0.242 0.382 0.800 0.600 O 1.632 6 residues pruned to eliminate duplicates Z: 9 9.367 1.820 0.716 0.359 0.875 0.375 CB 1.411 7 residues pruned to eliminate duplicates 6 1.998 1.204 0.677 0.257 0.800 0.600 N 0.731 ? Z: 8 4.944 1.234 0.628 0.543 1.000 0.571 N 0.891 5 residues pruned to eliminate duplicates Z: 6 3.369 1.589 0.281 0.407 0.800 0.600 N 1.020 Z: 9 10.710 1.977 0.421 0.836 1.000 0.875 CB 1.009 9 residues pruned to eliminate duplicates Z: 8 8.182 1.806 0.444 0.724 0.857 0.714 CB 1.130 8 residues pruned to eliminate duplicates Z: 11 10.387 1.732 0.476 0.673 1.000 0.700 CB 1.095 10 residues pruned to eliminate duplicates Z: 7 9.645 1.913 0.609 0.818 0.833 0.833 CB 1.165 7 residues pruned to eliminate duplicates Z: 9 11.603 1.886 0.741 0.672 0.750 0.750 N 1.422 10 residues pruned to eliminate duplicates Z: 8 13.964 1.970 0.428 0.843 1.000 0.714 CB 1.397 9 residues pruned to eliminate duplicates Z: 8 13.451 1.920 0.685 0.778 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates Z: 8 12.598 2.045 0.565 0.819 1.000 0.714 CB 1.129 8 residues pruned to eliminate duplicates Z: 6 5.153 1.544 0.393 0.484 1.000 0.800 CA 1.089 Z: 6 3.108 1.337 0.297 0.542 1.000 0.600 CB 0.769 6 residues pruned to eliminate duplicates Z: 6 2.099 1.677 0.101 0.284 0.600 0.400 N 1.080 6 residues pruned to eliminate duplicates Z: 16 9.220 1.836 0.090 0.403 0.933 0.467 CB 1.411 16 residues pruned to eliminate duplicates Z: 12 4.767 1.469 0.268 0.444 0.909 0.364 CB 0.899 9 residues pruned to eliminate duplicates Z: 6 4.857 1.318 0.964 0.398 1.000 0.400 CA 0.935 6 residues pruned to eliminate duplicates Z: 7 3.607 1.563 0.034 0.337 1.000 0.333 CB 1.089 6 residues pruned to eliminate duplicates Z: 7 3.566 1.676 0.631 0.247 0.667 0.333 CB 1.069 7 residues pruned to eliminate duplicates Z: 10 4.100 1.838 0.146 0.268 0.889 0.556 CB 0.950 9 residues pruned to eliminate duplicates Z: 6 2.522 1.411 0.094 0.315 1.000 0.400 N 0.896 6 residues pruned to eliminate duplicates Z: 27 12.010 1.847 0.396 0.331 0.923 0.500 CB 1.191 27 residues pruned to eliminate duplicates Z: 46 18.402 1.875 0.383 0.397 0.867 0.533 CB 1.361 46 residues pruned to eliminate duplicates Z: 14 9.030 1.771 0.438 0.327 0.923 0.385 N 1.289 19 residues pruned to eliminate duplicates Z: 6 4.016 1.594 0.373 0.492 1.000 0.800 CB 0.827 6 residues pruned to eliminate duplicates Z: 40 30.147 2.056 0.599 0.630 0.923 0.667 CB 1.408 40 residues pruned to eliminate duplicates Z: 35 26.781 2.072 0.606 0.538 0.912 0.647 CB 1.459 35 residues pruned to eliminate duplicates Z: 26 13.069 1.959 0.275 0.368 0.840 0.520 CB 1.435 26 residues pruned to eliminate duplicates Z: 34 13.947 1.899 0.461 0.372 0.758 0.545 CB 1.324 34 residues pruned to eliminate duplicates Z: 28 13.984 1.812 0.729 0.447 0.741 0.593 CB 1.225 28 residues pruned to eliminate duplicates Z: 18 10.252 1.947 0.240 0.390 0.765 0.529 CB 1.514 18 residues pruned to eliminate duplicates Z: 18 12.395 1.988 0.352 0.368 0.941 0.294 CB 1.369 18 residues pruned to eliminate duplicates Z: 21 21.146 1.995 0.635 0.411 0.950 0.650 CB 1.675 21 residues pruned to eliminate duplicates Z: 42 18.106 1.936 0.482 0.339 0.829 0.439 CB 1.417 42 residues pruned to eliminate duplicates Z: 28 20.272 2.064 0.450 0.518 0.852 0.481 CB 1.503 28 residues pruned to eliminate duplicates Z: 31 18.132 2.016 0.609 0.412 0.900 0.533 CB 1.243 31 residues pruned to eliminate duplicates Z: 36 18.472 1.967 0.439 0.390 0.943 0.571 CB 1.315 36 residues pruned to eliminate duplicates Z: 31 20.596 2.050 0.417 0.495 0.933 0.733 CB 1.394 31 residues pruned to eliminate duplicates Z: 37 23.335 2.037 0.530 0.485 0.917 0.639 CB 1.382 37 residues pruned to eliminate duplicates Z: 37 21.379 1.962 0.525 0.480 0.861 0.583 CB 1.412 37 residues pruned to eliminate duplicates Z: 31 18.441 1.945 0.503 0.460 0.867 0.500 CB 1.384 31 residues pruned to eliminate duplicates Z: 27 19.102 1.982 0.498 0.397 0.923 0.538 CB 1.525 27 residues pruned to eliminate duplicates Z: 26 20.314 2.107 0.378 0.465 0.960 0.680 CB 1.510 26 residues pruned to eliminate duplicates Z: 38 24.243 2.049 0.568 0.540 0.892 0.703 CB 1.337 38 residues pruned to eliminate duplicates Z: 16 18.338 2.102 0.593 0.382 0.933 0.600 CB 1.718 16 residues pruned to eliminate duplicates Z: 46 30.106 2.025 0.530 0.593 0.956 0.622 CB 1.386 47 residues pruned to eliminate duplicates Z: 8 14.371 2.069 0.604 0.883 1.000 1.000 CB 1.183 8 residues pruned to eliminate duplicates Z: 41 18.892 1.978 0.403 0.383 0.925 0.500 CB 1.318 41 residues pruned to eliminate duplicates Z: 22 13.486 2.060 0.423 0.364 0.857 0.524 CB 1.356 22 residues pruned to eliminate duplicates Z: 31 22.950 2.000 0.883 0.420 0.800 0.433 CB 1.511 31 residues pruned to eliminate duplicates Z: 31 19.458 2.014 0.560 0.388 0.900 0.567 CB 1.415 31 residues pruned to eliminate duplicates Z: 24 22.093 1.991 0.861 0.553 0.826 0.652 CB 1.429 24 residues pruned to eliminate duplicates Z: 22 21.995 1.952 0.761 0.573 0.952 0.619 CB 1.366 22 residues pruned to eliminate duplicates Z: 41 30.072 2.046 0.613 0.542 0.975 0.575 CB 1.418 41 residues pruned to eliminate duplicates Z: 50 27.833 2.006 0.602 0.481 0.918 0.551 CB 1.373 50 residues pruned to eliminate duplicates Z: 45 26.731 1.995 0.545 0.568 0.932 0.545 CB 1.314 45 residues pruned to eliminate duplicates Z: 31 30.428 2.062 0.720 0.664 0.933 0.700 CB 1.441 31 residues pruned to eliminate duplicates Z: 30 32.106 2.011 0.881 0.659 0.931 0.586 CB 1.462 30 residues pruned to eliminate duplicates Z: 8 7.076 1.862 0.656 0.574 0.571 0.571 CB 1.414 8 residues pruned to eliminate duplicates Z: 32 24.809 1.989 0.683 0.534 0.903 0.645 CB 1.425 32 residues pruned to eliminate duplicates Z: 40 21.520 2.000 0.609 0.391 0.872 0.538 CB 1.378 40 residues pruned to eliminate duplicates Z: 41 32.444 2.078 0.617 0.617 0.925 0.700 CB 1.478 42 residues pruned to eliminate duplicates Z: 20 25.245 1.985 1.154 0.907 0.842 0.474 CB 1.143 19 residues pruned to eliminate duplicates Z: 12 15.988 1.765 1.119 0.854 0.818 0.727 CB 1.163 12 residues pruned to eliminate duplicates Z: 13 6.816 1.803 0.031 0.522 1.000 0.750 CB 1.035 7 residues pruned to eliminate duplicates Z: 7 5.557 1.537 0.264 0.564 1.000 0.833 CB 1.098 7 residues pruned to eliminate duplicates Z: 13 10.319 1.937 0.461 0.471 0.917 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 21 11.086 1.802 0.447 0.436 0.800 0.550 CB 1.269 40 residues pruned to eliminate duplicates Z: 17 25.973 2.016 0.671 0.886 0.938 0.812 CB 1.483 17 residues pruned to eliminate duplicates Z: 18 27.502 2.008 0.792 0.815 1.000 0.765 CB 1.410 18 residues pruned to eliminate duplicates Z: 10 12.557 1.857 0.845 0.722 0.889 0.667 CB 1.125 10 residues pruned to eliminate duplicates Z: 19 28.785 1.947 0.829 0.757 1.000 0.611 CA 1.516 19 residues pruned to eliminate duplicates Z: 17 24.104 2.064 0.515 0.781 1.000 0.750 CB 1.505 17 residues pruned to eliminate duplicates Z: 16 30.525 2.085 0.759 0.849 1.000 0.867 CB 1.593 16 residues pruned to eliminate duplicates Z: 14 26.593 2.124 0.669 0.921 1.000 1.000 CB 1.464 14 residues pruned to eliminate duplicates Z: 17 24.332 1.999 0.656 0.857 0.938 0.750 CB 1.445 17 residues pruned to eliminate duplicates Z: 16 24.742 2.001 0.695 0.797 1.000 0.667 CB 1.453 16 residues pruned to eliminate duplicates Z: 18 24.249 2.013 0.994 0.783 0.941 0.706 CB 1.214 18 residues pruned to eliminate duplicates Z: 15 16.840 1.925 0.531 0.694 0.929 0.643 CB 1.378 15 residues pruned to eliminate duplicates Z: 16 28.963 2.080 0.690 0.852 1.000 0.733 CB 1.574 16 residues pruned to eliminate duplicates Z: 17 26.476 2.083 0.652 0.803 0.938 0.688 CB 1.574 17 residues pruned to eliminate duplicates Z: 17 17.689 1.883 0.660 0.697 0.938 0.438 CB 1.261 17 residues pruned to eliminate duplicates Z: 13 21.308 2.094 0.583 0.789 0.917 0.583 CB 1.570 13 residues pruned to eliminate duplicates Z: 11 21.999 1.991 0.747 0.806 1.000 0.800 CB 1.531 11 residues pruned to eliminate duplicates Z: 17 6.851 1.760 0.502 0.404 0.812 0.500 CB 0.882 18 residues pruned to eliminate duplicates Z: 7 5.250 1.584 0.779 0.517 0.833 0.333 N 0.898 7 residues pruned to eliminate duplicates Z: 8 4.857 1.820 0.497 0.403 0.571 0.286 CB 1.306 8 residues pruned to eliminate duplicates Z: 11 8.605 1.888 0.472 0.440 0.800 0.400 CB 1.302 11 residues pruned to eliminate duplicates Z: 18 8.273 1.820 0.587 0.263 0.706 0.294 CB 1.290 17 residues pruned to eliminate duplicates Z: 6 2.510 1.582 0.384 0.100 0.600 0.200 O 1.424 6 residues pruned to eliminate duplicates Z: 17 7.971 1.796 0.444 0.229 0.812 0.188 N 1.298 14 residues pruned to eliminate duplicates Z: 10 8.285 1.576 0.333 0.887 1.000 0.778 CB 0.948 10 residues pruned to eliminate duplicates Z: 8 10.223 1.915 0.209 0.869 1.000 0.571 CB 1.220 9 residues pruned to eliminate duplicates Z: 7 9.608 2.013 0.392 0.804 0.833 0.833 CB 1.289 7 residues pruned to eliminate duplicates Z: 7 8.578 1.897 0.372 0.790 1.000 0.833 N 1.043 9 residues pruned to eliminate duplicates Z: 10 12.565 1.756 0.755 0.879 1.000 0.889 CB 0.985 9 residues pruned to eliminate duplicates Z: 10 8.225 1.765 0.103 0.872 1.000 0.556 CB 1.026 10 residues pruned to eliminate duplicates Z: 7 6.581 1.956 -0.051 0.700 1.000 0.833 N 1.206 7 residues pruned to eliminate duplicates Z: 9 8.541 1.847 0.399 0.767 0.875 0.875 N 1.054 9 residues pruned to eliminate duplicates Z: 6 8.530 1.673 0.543 0.858 1.000 0.800 N 1.089 6 residues pruned to eliminate duplicates Z: 6 4.756 1.576 0.763 0.324 0.800 0.800 O 1.161 5 residues pruned to eliminate duplicates Z: 7 6.256 1.665 0.283 0.374 1.000 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 10 12.623 1.972 0.525 0.585 0.889 0.667 CB 1.450 11 residues pruned to eliminate duplicates Z: 14 16.766 1.910 0.452 0.814 1.000 0.769 CB 1.276 14 residues pruned to eliminate duplicates Z: 17 15.872 1.969 0.450 0.623 0.938 0.688 CB 1.320 22 residues pruned to eliminate duplicates Z: 13 15.888 1.880 0.287 0.822 0.917 0.833 CB 1.564 13 residues pruned to eliminate duplicates Z: 26 18.382 2.010 0.388 0.616 0.840 0.560 CB 1.406 26 residues pruned to eliminate duplicates Z: 16 15.842 1.964 0.749 0.694 0.800 0.533 CB 1.247 16 residues pruned to eliminate duplicates Z: 29 24.184 1.972 0.691 0.641 0.821 0.536 CB 1.462 29 residues pruned to eliminate duplicates Z: 28 24.893 2.054 0.581 0.559 0.926 0.704 CB 1.504 28 residues pruned to eliminate duplicates Z: 19 17.926 1.959 0.644 0.604 0.833 0.389 CB 1.427 19 residues pruned to eliminate duplicates Z: 25 24.070 2.036 0.630 0.640 0.875 0.625 CB 1.484 25 residues pruned to eliminate duplicates Z: 23 15.327 1.848 0.620 0.512 0.864 0.364 CB 1.249 23 residues pruned to eliminate duplicates Z: 34 22.455 1.960 0.563 0.524 0.879 0.697 CB 1.418 34 residues pruned to eliminate duplicates Z: 44 17.312 1.846 0.388 0.447 0.814 0.442 CB 1.337 44 residues pruned to eliminate duplicates Z: 20 18.523 1.972 0.725 0.610 0.895 0.474 CB 1.259 20 residues pruned to eliminate duplicates Z: 29 23.127 1.924 0.625 0.581 0.893 0.643 CB 1.447 29 residues pruned to eliminate duplicates Z: 29 22.937 1.959 0.550 0.560 0.893 0.643 CB 1.508 29 residues pruned to eliminate duplicates Z: 26 17.187 1.945 0.499 0.479 0.840 0.760 CB 1.434 26 residues pruned to eliminate duplicates Z: 26 22.541 2.013 0.594 0.593 0.880 0.600 CB 1.461 26 residues pruned to eliminate duplicates Z: 29 19.337 1.899 0.442 0.591 0.857 0.571 CB 1.428 29 residues pruned to eliminate duplicates Z: 31 21.856 1.896 0.609 0.595 0.867 0.600 CB 1.378 32 residues pruned to eliminate duplicates Z: 6 5.938 1.529 0.410 0.647 1.000 0.800 N 1.074 16 residues pruned to eliminate duplicates Z: 19 9.168 1.864 0.196 0.566 0.833 0.556 CB 1.091 19 residues pruned to eliminate duplicates Z: 13 11.806 1.928 0.392 0.636 0.917 0.583 CB 1.220 13 residues pruned to eliminate duplicates Z: 14 9.869 1.860 0.499 0.517 0.846 0.615 CB 1.141 14 residues pruned to eliminate duplicates Z: 11 9.922 1.913 0.585 0.588 0.800 0.800 CB 1.189 11 residues pruned to eliminate duplicates Z: 31 17.552 1.803 0.567 0.600 0.867 0.633 CB 1.190 31 residues pruned to eliminate duplicates Z: 11 14.604 1.942 0.612 0.598 1.000 0.600 CB 1.344 11 residues pruned to eliminate duplicates Z: 14 11.797 1.819 0.582 0.513 0.923 0.462 CB 1.216 14 residues pruned to eliminate duplicates Z: 18 10.862 1.861 0.385 0.579 0.882 0.588 CB 1.074 19 residues pruned to eliminate duplicates Z: 9 12.122 2.013 0.528 0.786 0.875 0.750 CB 1.238 9 residues pruned to eliminate duplicates Z: 14 10.244 1.852 0.494 0.648 0.769 0.692 CB 1.163 14 residues pruned to eliminate duplicates Z: 6 2.462 1.553 0.636 0.278 0.800 0.400 CB 0.696 6 residues pruned to eliminate duplicates Z: 6 5.616 1.768 0.520 0.466 1.000 0.600 N 0.967 6 residues pruned to eliminate duplicates Z: 7 3.291 1.676 0.664 0.393 0.833 0.500 CB 0.647 7 residues pruned to eliminate duplicates Z: 7 2.886 1.649 0.240 0.537 1.000 0.500 CB 0.556 7 residues pruned to eliminate duplicates Z: 6 6.921 1.753 0.664 0.574 1.000 0.600 CB 0.988 6 residues pruned to eliminate duplicates Z: 16 3.629 1.585 0.159 0.274 0.733 0.333 CB 0.899 16 residues pruned to eliminate duplicates Z: 9 7.261 1.839 0.597 0.436 1.000 0.500 CB 0.934 9 residues pruned to eliminate duplicates Z: 12 3.740 1.689 0.193 0.276 0.727 0.364 CB 0.992 16 residues pruned to eliminate duplicates Z: 7 3.097 1.486 0.378 0.335 0.833 0.667 CB 0.888 Z: 6 10.175 1.954 0.460 0.489 1.000 0.800 CA 1.612 Z: 6 4.628 1.778 0.193 0.325 1.000 0.400 CB 1.183 6 residues pruned to eliminate duplicates Z: 48 35.599 2.032 0.583 0.640 0.979 0.681 CB 1.447 48 residues pruned to eliminate duplicates Z: 27 26.486 2.081 0.564 0.654 0.923 0.769 CB 1.498 27 residues pruned to eliminate duplicates Z: 28 20.292 1.959 0.490 0.571 0.926 0.481 CB 1.349 28 residues pruned to eliminate duplicates Z: 50 30.021 2.003 0.532 0.569 0.939 0.633 CB 1.393 50 residues pruned to eliminate duplicates Z: 31 32.076 2.038 0.742 0.679 0.933 0.733 CB 1.499 31 residues pruned to eliminate duplicates Z: 32 22.189 1.981 0.534 0.562 0.871 0.710 CB 1.419 32 residues pruned to eliminate duplicates Z: 29 26.446 2.069 0.533 0.600 1.000 0.786 CB 1.433 29 residues pruned to eliminate duplicates Z: 32 30.093 2.048 0.631 0.703 0.935 0.871 CB 1.438 32 residues pruned to eliminate duplicates Z: 23 25.190 2.222 0.418 0.702 0.909 0.773 CB 1.561 23 residues pruned to eliminate duplicates Z: 26 19.913 1.974 0.613 0.545 0.880 0.560 CB 1.360 26 residues pruned to eliminate duplicates Z: 34 33.451 1.995 0.678 0.756 0.970 0.697 CB 1.429 34 residues pruned to eliminate duplicates Z: 32 30.330 2.049 0.529 0.720 0.935 0.710 CB 1.523 32 residues pruned to eliminate duplicates Z: 26 32.454 2.135 0.722 0.669 0.960 0.840 CB 1.573 26 residues pruned to eliminate duplicates Z: 33 26.129 2.008 0.646 0.607 0.938 0.594 CB 1.347 33 residues pruned to eliminate duplicates Z: 22 31.664 2.108 0.666 0.827 0.952 0.857 CB 1.557 22 residues pruned to eliminate duplicates Z: 19 24.453 2.095 0.596 0.700 0.889 0.667 CB 1.616 19 residues pruned to eliminate duplicates Z: 52 30.494 2.000 0.612 0.580 0.882 0.627 CB 1.390 58 residues pruned to eliminate duplicates Z: 22 33.289 2.041 0.861 0.882 1.000 0.714 CB 1.384 22 residues pruned to eliminate duplicates Z: 48 35.260 2.047 0.710 0.614 0.957 0.617 CB 1.378 48 residues pruned to eliminate duplicates Z: 49 32.821 2.034 0.667 0.625 0.875 0.750 CB 1.420 49 residues pruned to eliminate duplicates Z: 49 35.508 2.022 0.675 0.632 0.917 0.625 CB 1.458 49 residues pruned to eliminate duplicates Z: 29 32.919 2.095 0.796 0.768 1.000 0.786 CB 1.304 29 residues pruned to eliminate duplicates Z: 30 33.085 2.027 0.879 0.730 0.931 0.517 CB 1.408 30 residues pruned to eliminate duplicates Z: 33 33.102 2.023 0.842 0.702 0.969 0.719 CB 1.348 33 residues pruned to eliminate duplicates Z: 8 6.295 1.752 0.565 0.544 0.857 0.143 CB 0.970 8 residues pruned to eliminate duplicates Z: 47 33.891 2.058 0.659 0.604 0.935 0.587 CB 1.418 47 residues pruned to eliminate duplicates Z: 9 7.637 1.561 0.997 0.608 0.750 0.500 CB 1.042 9 residues pruned to eliminate duplicates 429 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 6 D: 7 E: 7 F: 7 G: 7 H: 6 I: 6 J: 8 K: 6 L: 8 M: 6 N: 7 O: 7 P: 14 Q: 12 R: 6 S: 9 T: 13 U: 8 V: 20 W: 48 X: 6 Y: 19 Z: 18 Z: 27 Z: 9 Z: 63 Z: 50 CC for partial structure against native data = 23.36 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.541, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.625, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.693, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.692, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.691, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3351 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 704 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 31.778 2.053 0.839 0.834 0.933 0.733 O 1.746 B: 27 22.627 2.063 0.539 0.530 0.923 0.731 CB 1.470 C: 22 35.906 2.077 0.732 0.876 1.000 0.619 CB 1.583 16 residues pruned to eliminate duplicates D: 7 8.426 1.791 0.756 0.641 0.833 0.500 O 1.151 7 residues pruned to eliminate duplicates E: 20 36.956 2.154 0.828 0.851 1.000 0.684 CB 1.595 21 residues pruned to eliminate duplicates F: 19 12.529 1.912 0.449 0.421 0.833 0.611 CB 1.388 G: 43 20.751 1.930 0.473 0.383 0.929 0.571 CB 1.373 28 residues pruned to eliminate duplicates H: 22 33.046 2.119 0.504 0.877 0.952 0.714 CB 1.726 22 residues pruned to eliminate duplicates 6 1.612 1.610 0.875 0.313 0.400 0.400 CB 0.734 ? I: 22 22.942 1.721 0.560 0.873 1.000 0.619 CB 1.358 J: 16 7.076 1.737 0.375 0.382 0.733 0.467 CB 1.183 K: 6 6.547 1.900 0.909 0.472 0.800 0.400 CB 1.038 L: 35 23.529 2.041 0.464 0.472 0.882 0.529 CB 1.574 38 residues pruned to eliminate duplicates M: 20 24.394 1.851 0.887 0.887 0.947 0.789 CB 1.220 11 residues pruned to eliminate duplicates N: 7 10.601 1.776 0.312 0.690 1.000 0.500 O 1.560 O: 16 29.441 2.021 0.786 0.945 1.000 0.867 CB 1.458 20 residues pruned to eliminate duplicates P: 21 29.595 2.120 0.790 0.846 0.850 0.650 CB 1.524 21 residues pruned to eliminate duplicates Q: 49 21.581 1.920 0.508 0.484 0.854 0.562 CB 1.280 37 residues pruned to eliminate duplicates R: 20 6.355 1.664 0.015 0.342 0.842 0.368 CB 1.218 S: 13 10.544 1.859 0.457 0.420 0.833 0.417 CB 1.467 T: 11 11.477 1.920 0.268 0.776 1.000 0.700 CB 1.168 U: 15 36.012 2.290 0.585 0.904 1.000 0.786 CB 1.888 15 residues pruned to eliminate duplicates V: 6 3.682 1.955 0.147 0.564 0.600 0.600 CB 1.150 W: 21 37.098 2.137 0.664 0.891 0.950 0.750 CB 1.765 21 residues pruned to eliminate duplicates X: 22 35.965 2.068 0.739 0.895 0.952 0.714 CB 1.643 21 residues pruned to eliminate duplicates Y: 14 5.218 1.744 0.308 0.194 0.846 0.308 CB 1.081 Z: 21 35.265 2.128 0.724 0.897 1.000 0.600 CB 1.539 21 residues pruned to eliminate duplicates Z: 14 16.636 1.833 0.505 0.889 0.846 0.769 CB 1.423 14 residues pruned to eliminate duplicates Z: 11 4.871 1.554 0.299 0.255 0.900 0.600 N 1.123 Z: 19 24.771 1.985 0.469 0.871 0.833 0.833 N 1.752 19 residues pruned to eliminate duplicates Z: 8 10.702 1.849 0.509 0.776 1.000 0.714 O 1.136 8 residues pruned to eliminate duplicates Z: 8 13.861 1.904 0.775 0.586 0.857 0.571 CB 1.666 Z: 10 6.313 1.645 0.300 0.626 0.778 0.667 CB 1.123 Z: 9 9.323 1.845 0.198 0.858 1.000 0.750 CB 1.099 Z: 13 19.257 1.974 0.349 0.884 1.000 1.000 CB 1.508 13 residues pruned to eliminate duplicates Z: 10 5.368 1.852 0.342 0.340 0.667 0.333 CB 1.286 Z: 8 5.130 1.927 0.716 0.907 1.000 1.000 CB 0.417 Z: 23 32.978 2.046 0.513 0.860 1.000 0.818 CB 1.670 23 residues pruned to eliminate duplicates Z: 16 15.597 1.836 0.288 0.879 1.000 0.733 CB 1.235 16 residues pruned to eliminate duplicates Z: 36 26.483 2.086 0.498 0.443 0.943 0.571 N 1.612 37 residues pruned to eliminate duplicates Z: 8 9.241 2.091 0.137 0.547 0.857 0.571 CB 1.637 Z: 24 35.243 1.983 0.683 0.885 1.000 0.826 N 1.590 24 residues pruned to eliminate duplicates Z: 13 7.207 1.766 0.294 0.370 0.750 0.250 CA 1.394 10 residues pruned to eliminate duplicates Z: 22 38.724 2.092 0.982 0.876 0.952 0.524 CB 1.555 22 residues pruned to eliminate duplicates Z: 13 21.350 1.853 0.744 0.883 1.000 0.750 CB 1.379 Z: 18 11.289 2.017 0.223 0.391 0.882 0.529 N 1.412 18 residues pruned to eliminate duplicates Z: 7 5.282 1.667 0.401 0.448 0.833 0.667 CB 1.168 Z: 8 7.159 2.070 0.340 0.710 0.714 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 9 14.252 1.926 0.856 0.850 1.000 1.000 CB 1.044 9 residues pruned to eliminate duplicates Z: 8 4.332 1.747 0.557 0.239 0.714 0.429 CB 1.140 Z: 38 18.940 1.966 0.338 0.406 0.892 0.568 CB 1.464 38 residues pruned to eliminate duplicates Z: 21 21.784 2.081 0.610 0.634 0.950 0.700 CB 1.349 21 residues pruned to eliminate duplicates Z: 21 14.023 1.905 0.309 0.485 0.900 0.400 CB 1.418 13 residues pruned to eliminate duplicates Z: 22 26.518 1.896 0.756 0.912 1.000 0.714 CB 1.231 16 residues pruned to eliminate duplicates Z: 7 11.542 1.957 0.286 0.823 0.833 0.833 N 1.698 9 residues pruned to eliminate duplicates Z: 7 6.750 1.892 0.193 0.748 1.000 0.500 CB 0.978 Z: 7 7.143 1.854 0.512 0.531 0.667 0.500 CB 1.514 Z: 22 26.330 2.033 0.843 0.861 0.905 0.286 CB 1.245 22 residues pruned to eliminate duplicates 6 1.795 1.780 0.402 0.275 0.400 0.400 CB 1.037 ? Z: 17 22.065 1.883 0.607 0.842 0.938 0.875 CB 1.449 14 residues pruned to eliminate duplicates Z: 8 3.655 1.746 -0.192 0.536 0.714 0.429 O 1.324 Z: 22 7.609 1.872 0.206 0.348 0.667 0.429 CB 1.301 22 residues pruned to eliminate duplicates Z: 16 23.595 1.788 0.615 0.936 1.000 0.867 CB 1.469 14 residues pruned to eliminate duplicates Z: 14 5.408 1.596 0.738 0.484 0.769 0.538 CB 0.714 Z: 7 2.846 1.624 -0.220 0.634 1.000 0.500 N 0.809 Z: 9 11.874 1.959 0.860 0.797 0.875 0.625 CB 1.015 9 residues pruned to eliminate duplicates Z: 35 17.004 2.037 0.261 0.372 0.882 0.471 CB 1.476 35 residues pruned to eliminate duplicates Z: 31 17.342 1.939 0.595 0.494 0.867 0.367 CB 1.187 31 residues pruned to eliminate duplicates Z: 20 26.751 1.862 0.753 0.914 1.000 0.842 CB 1.329 21 residues pruned to eliminate duplicates Z: 21 26.518 1.920 1.083 0.847 0.900 0.800 CB 1.222 22 residues pruned to eliminate duplicates Z: 11 8.221 1.744 0.441 0.767 0.800 0.600 N 1.021 11 residues pruned to eliminate duplicates Z: 23 35.108 2.077 0.715 0.857 0.955 0.500 CB 1.622 23 residues pruned to eliminate duplicates Z: 8 11.920 1.896 0.846 0.766 1.000 0.857 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 10.600 1.715 0.705 0.834 1.000 0.800 O 1.215 Z: 9 11.960 1.896 0.693 0.472 1.000 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 7 4.171 1.878 -0.275 0.593 0.833 0.500 CB 1.373 7 residues pruned to eliminate duplicates Z: 20 7.410 1.814 0.121 0.369 0.842 0.632 CB 1.142 Z: 15 17.718 1.859 0.221 0.900 1.000 0.929 CB 1.490 14 residues pruned to eliminate duplicates Z: 6 2.779 1.783 0.011 0.476 0.800 0.400 CB 0.882 Z: 13 10.156 1.861 0.322 0.410 0.917 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 8 8.249 1.929 0.411 0.561 1.000 0.571 CB 1.079 Z: 14 6.951 1.822 -0.037 0.406 0.923 0.462 CB 1.313 10 residues pruned to eliminate duplicates Z: 8 4.925 1.924 0.652 0.891 1.000 1.000 CB 0.421 Z: 8 5.921 1.739 0.343 0.606 0.857 0.429 CB 1.011 8 residues pruned to eliminate duplicates Z: 12 8.657 1.792 0.494 0.312 1.000 0.545 CB 1.202 24 residues pruned to eliminate duplicates Z: 17 9.564 1.812 0.344 0.413 0.938 0.750 CB 1.148 18 residues pruned to eliminate duplicates Z: 7 5.889 2.005 0.002 0.577 0.833 0.500 CB 1.333 Z: 14 19.910 1.897 0.632 0.871 1.000 0.846 CB 1.301 14 residues pruned to eliminate duplicates Z: 18 24.341 1.954 0.925 0.872 0.941 0.529 CB 1.216 18 residues pruned to eliminate duplicates Z: 7 3.504 1.850 0.546 0.355 0.500 0.333 CB 1.169 Z: 19 18.117 1.853 0.503 0.891 0.889 0.833 CB 1.241 19 residues pruned to eliminate duplicates Z: 7 3.970 1.764 0.168 0.379 0.667 0.500 CB 1.342 Z: 42 20.702 1.989 0.341 0.385 0.902 0.659 CB 1.518 42 residues pruned to eliminate duplicates Z: 6 5.827 1.844 -0.024 0.834 0.800 0.800 N 1.356 Z: 22 27.578 1.853 0.781 0.900 1.000 0.857 CB 1.303 22 residues pruned to eliminate duplicates 8 1.308 1.666 0.191 0.216 0.429 0.286 CB 0.812 ? Z: 6 3.638 1.643 0.514 0.465 0.800 0.800 CB 0.847 Z: 7 2.147 1.813 0.021 0.848 1.000 0.833 CB 0.351 Z: 14 28.864 2.193 0.796 0.885 0.846 0.692 N 1.734 14 residues pruned to eliminate duplicates Z: 11 13.626 1.887 0.266 0.603 1.000 0.700 O 1.634 11 residues pruned to eliminate duplicates Z: 6 4.627 1.606 0.114 0.357 1.000 0.600 O 1.349 Z: 8 5.250 1.887 0.099 0.574 0.714 0.429 CB 1.247 9 residues pruned to eliminate duplicates Z: 10 14.674 1.717 0.686 0.771 1.000 0.556 CB 1.330 10 residues pruned to eliminate duplicates Z: 11 3.465 1.508 0.691 0.319 0.600 0.500 N 0.875 Z: 13 14.091 1.812 0.779 0.834 1.000 0.583 CB 0.946 13 residues pruned to eliminate duplicates Z: 9 13.036 1.850 0.561 0.587 1.000 0.875 O 1.469 Z: 14 15.313 1.839 0.447 0.900 0.923 0.846 CB 1.235 14 residues pruned to eliminate duplicates Z: 17 21.247 1.924 0.938 0.868 1.000 0.438 CB 1.041 17 residues pruned to eliminate duplicates Z: 13 13.562 1.804 0.396 0.744 1.000 0.583 CB 1.250 13 residues pruned to eliminate duplicates Z: 13 9.077 1.904 0.350 0.410 0.917 0.583 CB 1.223 14 residues pruned to eliminate duplicates Z: 6 4.186 1.647 0.504 0.287 0.800 0.600 N 1.200 Z: 7 5.138 1.721 -0.084 0.660 1.000 0.833 CB 1.147 Z: 36 22.447 2.040 0.441 0.405 0.886 0.571 CB 1.609 36 residues pruned to eliminate duplicates Z: 7 5.208 1.761 0.147 0.545 0.833 0.667 CB 1.209 Z: 14 11.768 1.819 0.068 0.879 0.923 0.846 CB 1.319 14 residues pruned to eliminate duplicates Z: 18 19.471 1.855 0.533 0.713 0.882 0.588 CA 1.552 18 residues pruned to eliminate duplicates Z: 23 34.367 2.042 0.593 0.873 0.955 0.682 CB 1.718 23 residues pruned to eliminate duplicates Z: 45 24.671 1.987 0.524 0.464 0.864 0.636 CB 1.475 45 residues pruned to eliminate duplicates Z: 18 24.383 1.976 0.846 0.883 1.000 0.882 CB 1.172 18 residues pruned to eliminate duplicates Z: 9 6.780 1.792 0.061 0.559 1.000 0.625 CB 1.191 Z: 11 8.129 1.867 0.336 0.461 0.900 0.600 CB 1.191 Z: 6 4.167 1.757 0.491 0.377 0.600 0.400 CA 1.351 Z: 6 5.037 1.540 0.483 0.395 0.800 0.600 CB 1.377 Z: 9 7.111 1.929 0.319 0.539 0.750 0.625 CB 1.268 8 residues pruned to eliminate duplicates Z: 6 9.719 2.032 0.266 0.754 0.800 0.800 CB 1.684 Z: 6 6.651 1.506 0.677 0.704 1.000 1.000 CB 0.978 6 residues pruned to eliminate duplicates Z: 10 7.676 1.826 0.304 0.737 0.889 0.667 CB 0.978 10 residues pruned to eliminate duplicates Z: 11 3.116 1.355 0.615 0.248 0.800 0.600 CB 0.753 Z: 22 22.548 2.134 0.583 0.613 0.952 0.762 CB 1.375 22 residues pruned to eliminate duplicates Z: 13 9.760 1.753 0.547 0.791 1.000 0.667 CB 0.805 Z: 6 2.048 1.200 1.199 0.637 0.800 0.400 N 0.382 Z: 22 27.801 1.851 0.734 0.902 0.952 0.952 CB 1.416 22 residues pruned to eliminate duplicates Z: 13 15.728 1.832 0.444 0.859 0.917 0.583 CB 1.378 13 residues pruned to eliminate duplicates Z: 7 5.608 1.625 0.409 0.669 1.000 0.500 CB 0.855 Z: 12 13.511 1.793 0.919 0.815 0.909 0.636 CB 0.991 12 residues pruned to eliminate duplicates Z: 6 4.300 1.492 0.521 0.414 0.800 0.200 CB 1.159 Z: 29 19.947 1.978 0.598 0.607 0.821 0.571 CB 1.312 29 residues pruned to eliminate duplicates Z: 12 6.796 1.737 0.070 0.726 1.000 0.909 CB 0.899 9 residues pruned to eliminate duplicates Z: 18 8.250 1.856 0.212 0.407 0.824 0.706 CB 1.190 18 residues pruned to eliminate duplicates Z: 9 7.802 1.964 0.597 0.664 1.000 0.750 CB 0.756 9 residues pruned to eliminate duplicates Z: 9 7.459 1.789 0.256 0.828 0.750 0.625 CB 1.178 Z: 14 11.546 1.962 0.319 0.397 0.923 0.692 CB 1.495 14 residues pruned to eliminate duplicates Z: 18 15.033 1.903 0.522 0.431 0.882 0.412 CB 1.532 18 residues pruned to eliminate duplicates Z: 7 3.182 1.357 0.156 0.821 0.667 0.667 CB 0.940 Z: 17 8.601 1.816 0.397 0.376 0.812 0.562 CB 1.191 15 residues pruned to eliminate duplicates Z: 6 4.713 1.407 0.802 0.316 0.800 0.200 N 1.274 Z: 8 5.194 1.579 0.573 0.276 0.857 0.714 CB 1.188 8 residues pruned to eliminate duplicates Z: 10 7.059 1.870 0.255 0.424 0.889 0.667 N 1.221 10 residues pruned to eliminate duplicates Z: 6 4.255 1.564 0.876 0.345 0.800 0.400 N 0.959 Z: 8 4.349 1.570 0.275 0.415 0.714 0.429 O 1.257 Z: 9 7.754 1.952 0.822 0.878 0.875 0.750 CB 0.639 8 residues pruned to eliminate duplicates Z: 8 4.677 1.480 0.532 0.305 0.714 0.429 N 1.356 Z: 10 7.315 1.500 0.512 0.680 1.000 0.778 CB 0.911 Z: 13 6.895 1.770 0.181 0.416 0.833 0.583 CB 1.248 13 residues pruned to eliminate duplicates Z: 7 9.131 1.750 0.496 0.674 0.833 0.833 N 1.456 8 residues pruned to eliminate duplicates 6 1.832 1.393 0.160 0.230 0.800 0.200 CB 0.868 ? Z: 10 6.118 1.541 0.582 0.304 0.778 0.333 N 1.337 Z: 8 6.928 1.840 0.271 0.727 0.714 0.714 CB 1.278 8 residues pruned to eliminate duplicates Z: 12 6.898 1.826 0.232 0.276 0.818 0.545 N 1.455 12 residues pruned to eliminate duplicates Z: 6 6.945 1.928 0.255 0.479 1.000 0.400 CB 1.312 Z: 9 7.177 1.813 0.680 0.915 1.000 1.000 CB 0.589 8 residues pruned to eliminate duplicates Z: 7 4.458 1.606 0.505 0.248 0.833 0.333 CB 1.208 Z: 8 2.983 1.502 0.228 0.327 0.857 0.286 CB 0.862 Z: 26 23.763 1.988 0.661 0.510 0.920 0.560 CB 1.550 26 residues pruned to eliminate duplicates 8 1.847 1.179 0.495 0.230 0.714 0.429 N 0.760 ? Z: 29 19.940 1.963 0.533 0.382 0.893 0.750 CB 1.591 29 residues pruned to eliminate duplicates Z: 7 14.736 1.939 0.577 0.712 1.000 1.000 CB 1.623 7 residues pruned to eliminate duplicates Z: 7 4.899 1.850 0.159 0.503 0.833 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 6 2.980 1.590 -0.072 0.522 0.800 0.400 CB 1.105 Z: 8 4.852 1.725 0.190 0.274 0.857 0.429 N 1.346 8 residues pruned to eliminate duplicates Z: 7 8.332 1.790 0.780 0.618 0.833 0.667 CB 1.146 Z: 14 7.038 1.879 0.317 0.358 0.769 0.308 CB 1.195 14 residues pruned to eliminate duplicates Z: 6 2.836 1.782 0.094 0.859 1.000 1.000 CB 0.479 7 residues pruned to eliminate duplicates Z: 8 6.921 1.797 0.781 0.421 0.857 0.714 N 1.036 Z: 6 4.805 1.648 0.556 0.845 1.000 0.600 CB 0.623 Z: 10 12.996 1.793 0.751 0.751 1.000 0.667 CB 1.103 10 residues pruned to eliminate duplicates Z: 14 14.528 1.862 0.688 0.663 0.769 0.692 CB 1.432 14 residues pruned to eliminate duplicates Z: 7 4.702 1.740 0.412 0.543 0.833 0.500 CB 0.899 7 residues pruned to eliminate duplicates Z: 6 4.836 2.004 0.007 0.355 1.000 0.600 CB 1.253 Z: 7 4.054 1.541 0.582 0.388 0.667 0.667 CB 1.147 Z: 8 6.117 1.596 0.557 0.520 0.714 0.286 N 1.277 8 residues pruned to eliminate duplicates Z: 22 27.329 2.022 0.542 0.892 1.000 0.667 CB 1.374 22 residues pruned to eliminate duplicates Z: 18 7.785 1.868 0.093 0.434 0.941 0.647 CB 1.052 18 residues pruned to eliminate duplicates Z: 6 2.376 1.702 0.726 0.327 0.800 0.600 CB 0.547 Z: 10 4.860 1.409 0.418 0.390 1.000 0.333 CB 0.910 10 residues pruned to eliminate duplicates Z: 11 3.074 1.584 0.066 0.266 0.700 0.500 CB 1.074 Z: 7 6.198 2.010 0.400 0.514 1.000 0.333 CB 0.887 Z: 13 3.545 1.380 0.458 0.203 0.667 0.333 N 1.085 Z: 7 7.675 1.879 0.423 0.529 0.833 0.500 CB 1.366 7 residues pruned to eliminate duplicates Z: 9 6.303 1.591 0.440 0.459 0.750 0.500 CB 1.353 Z: 7 2.348 1.956 -0.059 0.390 0.667 0.333 CB 0.878 Z: 8 6.425 1.613 0.690 0.437 0.714 0.571 CB 1.332 8 residues pruned to eliminate duplicates Z: 16 25.628 1.987 0.754 0.839 1.000 1.000 CB 1.418 16 residues pruned to eliminate duplicates Z: 19 12.426 1.835 0.728 0.285 0.833 0.444 N 1.411 19 residues pruned to eliminate duplicates Z: 8 6.475 1.947 0.170 0.602 0.714 0.714 CB 1.364 9 residues pruned to eliminate duplicates Z: 6 4.151 1.449 0.385 0.473 0.800 0.600 CB 1.189 Z: 9 10.682 2.047 0.431 0.538 0.875 0.500 N 1.420 Z: 14 12.693 1.745 0.589 0.806 0.923 0.538 CB 1.053 14 residues pruned to eliminate duplicates Z: 17 9.485 1.770 0.355 0.386 0.938 0.625 CB 1.190 17 residues pruned to eliminate duplicates Z: 7 3.979 1.747 -0.011 0.708 1.000 0.500 CB 0.778 6 residues pruned to eliminate duplicates Z: 6 2.160 1.422 0.125 0.340 0.800 0.400 CB 0.899 Z: 21 13.515 1.772 0.722 0.497 0.800 0.450 N 1.241 21 residues pruned to eliminate duplicates Z: 7 4.601 1.472 0.699 0.722 0.833 0.500 CB 0.738 7 residues pruned to eliminate duplicates Z: 15 7.328 1.858 0.061 0.865 1.000 0.857 CB 0.728 15 residues pruned to eliminate duplicates Z: 6 3.657 1.396 0.244 0.498 1.000 0.600 N 0.944 Z: 20 8.763 1.661 0.302 0.412 1.000 0.368 CB 1.019 20 residues pruned to eliminate duplicates Z: 8 3.446 1.364 0.357 0.485 0.714 0.714 N 1.001 Z: 11 5.354 1.569 0.148 0.305 1.000 0.700 CB 1.168 15 residues pruned to eliminate duplicates Z: 9 9.649 1.754 0.397 0.781 1.000 0.750 CB 1.087 14 residues pruned to eliminate duplicates 7 1.475 1.534 -0.132 0.275 0.833 0.333 CB 0.700 ? Z: 9 8.059 1.850 1.055 0.648 0.750 0.500 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 2.638 1.192 0.355 0.267 0.833 0.333 O 1.043 Z: 8 3.806 1.787 0.149 0.342 0.571 0.429 O 1.457 8 residues pruned to eliminate duplicates Z: 11 5.989 1.757 0.193 0.288 0.800 0.700 CB 1.432 7 residues pruned to eliminate duplicates Z: 10 6.376 1.635 0.113 0.778 1.000 0.333 CB 0.914 Z: 12 10.140 1.950 0.917 0.838 0.909 0.727 CB 0.672 7 residues pruned to eliminate duplicates Z: 9 6.400 1.894 0.174 0.572 0.875 0.625 CB 1.085 8 residues pruned to eliminate duplicates Z: 7 2.093 1.614 0.031 0.311 0.500 0.333 CB 1.267 Z: 27 27.158 1.993 0.673 0.634 0.962 0.769 CB 1.465 27 residues pruned to eliminate duplicates Z: 13 3.615 1.465 0.183 0.339 0.667 0.333 CB 1.076 Z: 6 2.317 1.925 -0.130 0.592 0.800 0.600 CB 0.708 Z: 6 11.069 1.629 0.614 0.821 1.000 0.800 N 1.426 7 residues pruned to eliminate duplicates Z: 7 2.495 1.621 -0.185 0.481 0.667 0.333 O 1.178 Z: 8 5.602 1.566 0.563 0.792 0.714 0.714 CB 0.937 Z: 11 13.101 1.931 0.456 0.641 1.000 0.900 CB 1.292 11 residues pruned to eliminate duplicates Z: 6 3.182 1.082 0.523 0.658 1.000 0.600 N 0.746 Z: 6 2.318 1.350 0.240 0.338 0.800 0.400 CB 0.924 Z: 6 2.448 1.214 0.479 0.502 0.800 0.600 CB 0.761 Z: 6 5.035 1.787 0.347 0.807 1.000 0.400 CB 0.715 6 1.529 1.649 0.481 0.216 0.400 0.200 CB 0.978 ? Z: 9 3.677 1.600 0.455 0.471 0.625 0.375 CB 0.920 Z: 13 8.242 1.938 0.375 0.391 0.833 0.417 CB 1.203 13 residues pruned to eliminate duplicates Z: 6 4.691 1.819 0.251 0.837 0.800 0.800 CB 0.862 Z: 9 6.332 1.602 0.581 0.672 0.875 0.500 CB 0.862 9 residues pruned to eliminate duplicates Z: 10 8.373 1.844 0.231 0.538 0.889 0.889 CB 1.332 8 residues pruned to eliminate duplicates Z: 6 4.246 1.520 0.446 0.474 1.000 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 14 5.513 1.789 0.114 0.489 0.846 0.462 CB 0.917 17 residues pruned to eliminate duplicates 6 0.734 1.337 0.073 0.322 0.800 0.800 CB 0.348 ? Z: 6 5.359 1.775 0.142 0.675 1.000 1.000 N 1.006 5 residues pruned to eliminate duplicates Z: 8 2.993 1.482 0.011 0.473 0.857 0.571 CB 0.905 Z: 10 4.989 1.962 0.519 0.342 0.778 0.444 CB 0.853 10 residues pruned to eliminate duplicates Z: 8 4.501 1.492 0.326 0.518 0.857 0.429 CB 0.985 Z: 17 5.531 1.706 0.006 0.296 0.875 0.500 CB 1.156 17 residues pruned to eliminate duplicates Z: 10 5.648 1.656 0.273 0.416 0.889 0.556 CB 1.097 10 residues pruned to eliminate duplicates Z: 19 6.550 1.805 0.107 0.338 0.833 0.333 CB 1.106 26 residues pruned to eliminate duplicates Z: 37 17.749 1.984 0.421 0.474 0.806 0.556 CB 1.337 37 residues pruned to eliminate duplicates Z: 8 11.743 1.981 0.985 0.809 1.000 0.857 CB 0.862 Z: 8 5.047 1.726 0.214 0.215 1.000 0.429 CB 1.274 8 residues pruned to eliminate duplicates Z: 13 4.604 1.601 0.426 0.363 0.667 0.250 CB 1.012 13 residues pruned to eliminate duplicates Z: 9 5.419 1.822 0.641 0.375 0.750 0.500 CB 0.977 9 residues pruned to eliminate duplicates Z: 23 33.611 2.035 0.659 0.895 0.909 0.818 CB 1.674 23 residues pruned to eliminate duplicates Z: 11 6.729 1.857 0.200 0.403 0.800 0.400 N 1.322 11 residues pruned to eliminate duplicates Z: 9 4.291 1.565 0.343 0.376 0.625 0.625 CB 1.319 5 residues pruned to eliminate duplicates Z: 6 2.907 1.250 0.103 0.808 1.000 0.800 N 0.721 Z: 12 7.590 1.693 0.408 0.574 0.909 0.636 CB 0.983 9 residues pruned to eliminate duplicates Z: 8 6.775 1.931 0.124 0.708 0.714 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 6 2.291 1.633 0.193 0.353 0.600 0.400 N 1.028 Z: 7 6.922 1.560 0.498 0.536 0.833 0.667 CA 1.402 6 residues pruned to eliminate duplicates Z: 8 2.101 1.494 -0.235 0.384 0.857 0.286 CB 0.917 Z: 8 7.461 1.590 0.774 0.514 0.714 0.714 O 1.381 Z: 13 12.178 1.873 0.069 0.733 0.917 0.833 CA 1.554 12 residues pruned to eliminate duplicates Z: 41 22.291 2.033 0.458 0.499 0.900 0.625 CB 1.322 40 residues pruned to eliminate duplicates Z: 7 2.819 1.675 0.317 0.370 0.667 0.333 CB 0.899 Z: 8 6.275 1.626 0.470 0.506 1.000 0.714 N 0.987 6 1.413 1.162 0.673 0.100 0.600 0.400 N 0.903 ? Z: 6 2.878 1.098 0.421 0.597 1.000 0.400 CB 0.752 Z: 20 28.352 1.995 0.953 0.872 0.947 0.842 CB 1.285 21 residues pruned to eliminate duplicates Z: 9 2.301 1.655 0.142 0.326 0.500 0.375 CB 1.043 Using tripeptides from previous cycle as seeds Z: 8 8.184 1.874 0.454 0.403 0.857 0.571 N 1.466 9 residues pruned to eliminate duplicates Z: 6 4.105 1.373 0.854 0.376 1.000 0.600 CA 0.823 6 residues pruned to eliminate duplicates Z: 8 7.213 1.963 0.392 0.434 1.000 0.714 CB 1.068 17 residues pruned to eliminate duplicates Z: 6 4.147 1.684 0.448 0.311 0.800 0.600 CA 1.172 Z: 7 5.559 1.406 0.301 0.544 1.000 0.667 CB 1.189 Z: 6 4.843 1.338 0.735 0.389 1.000 0.800 CA 1.050 Z: 7 5.360 1.521 0.382 0.501 1.000 0.667 O 1.040 Z: 6 2.446 1.513 0.325 0.249 0.800 0.600 CA 0.911 Z: 6 3.246 1.340 0.112 0.434 1.000 0.400 N 1.043 Z: 10 3.592 1.485 0.290 0.247 0.778 0.111 N 1.076 6 residues pruned to eliminate duplicates Z: 7 2.052 1.394 0.634 0.259 0.833 0.500 CB 0.581 Z: 7 3.640 1.446 0.449 0.326 0.833 0.500 CA 1.030 7 residues pruned to eliminate duplicates Z: 9 4.819 1.568 0.627 0.542 0.750 0.750 CB 0.855 8 residues pruned to eliminate duplicates Z: 7 3.477 1.451 0.709 0.310 0.833 0.167 N 0.848 Z: 8 2.868 1.436 0.100 0.384 0.857 0.286 CB 0.906 Z: 6 3.288 1.251 0.911 0.318 1.000 0.600 N 0.752 Z: 6 2.386 1.279 0.338 0.430 0.600 0.400 C 1.117 6 residues pruned to eliminate duplicates Z: 15 3.157 1.704 -0.035 0.206 0.643 0.357 CB 1.130 15 residues pruned to eliminate duplicates Z: 10 5.895 1.847 0.047 0.265 0.889 0.333 O 1.494 10 residues pruned to eliminate duplicates Z: 13 5.990 1.883 0.108 0.300 0.833 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 11 5.847 1.900 0.076 0.345 0.800 0.300 CB 1.338 11 residues pruned to eliminate duplicates Z: 14 5.926 1.821 -0.027 0.314 0.923 0.462 CB 1.234 14 residues pruned to eliminate duplicates Z: 6 4.942 1.672 0.606 0.425 1.000 0.600 CB 0.891 6 residues pruned to eliminate duplicates Z: 12 6.805 1.968 0.139 0.495 0.818 0.455 CB 1.124 12 residues pruned to eliminate duplicates Z: 14 7.836 1.828 0.379 0.395 0.769 0.462 CB 1.252 14 residues pruned to eliminate duplicates Z: 12 9.651 2.049 0.342 0.444 0.818 0.545 CB 1.370 12 residues pruned to eliminate duplicates Z: 6 3.961 1.678 0.530 0.279 0.800 0.400 CB 1.106 6 residues pruned to eliminate duplicates Z: 12 8.591 2.065 0.204 0.411 0.818 0.545 CB 1.398 12 residues pruned to eliminate duplicates Z: 10 8.461 1.678 0.507 0.649 0.889 0.556 CB 1.093 17 residues pruned to eliminate duplicates Z: 8 6.872 1.617 0.436 0.691 0.857 0.429 CB 1.096 8 residues pruned to eliminate duplicates Z: 6 4.758 1.603 0.343 0.588 1.000 1.000 N 0.909 6 residues pruned to eliminate duplicates Z: 8 5.149 1.818 0.434 0.239 0.714 0.143 O 1.415 5 residues pruned to eliminate duplicates Z: 6 5.718 1.584 0.663 0.425 0.800 0.400 O 1.312 6 residues pruned to eliminate duplicates 6 0.673 1.193 0.328 0.179 0.600 0.400 O 0.466 ? Z: 8 12.336 1.900 0.684 0.736 1.000 0.714 CB 1.179 20 residues pruned to eliminate duplicates Z: 10 11.994 1.890 0.636 0.766 0.889 0.778 CB 1.150 9 residues pruned to eliminate duplicates Z: 9 9.087 1.967 0.184 0.842 1.000 0.625 CB 1.029 9 residues pruned to eliminate duplicates Z: 30 19.499 1.784 0.555 0.631 0.897 0.690 CB 1.287 26 residues pruned to eliminate duplicates Z: 9 14.526 1.994 0.763 0.837 1.000 0.875 CB 1.093 9 residues pruned to eliminate duplicates Z: 10 13.762 1.851 0.814 0.703 1.000 0.556 CB 1.136 10 residues pruned to eliminate duplicates Z: 9 4.400 1.715 0.218 0.396 0.875 0.375 CB 0.949 9 residues pruned to eliminate duplicates Z: 7 3.829 1.756 0.085 0.384 0.833 0.667 CB 1.114 7 residues pruned to eliminate duplicates Z: 14 5.440 1.814 0.078 0.338 0.769 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 10 4.231 1.607 0.116 0.298 1.000 0.333 CB 0.985 10 residues pruned to eliminate duplicates Z: 11 4.326 1.624 0.228 0.295 0.900 0.600 CB 0.959 11 residues pruned to eliminate duplicates Z: 8 5.497 1.756 0.235 0.437 0.857 0.429 CB 1.193 8 residues pruned to eliminate duplicates Z: 9 5.553 1.679 0.279 0.395 0.875 0.250 CB 1.168 9 residues pruned to eliminate duplicates Z: 6 4.885 1.576 0.161 0.380 1.000 1.000 N 1.357 6 residues pruned to eliminate duplicates Z: 8 7.370 1.931 0.106 0.621 0.857 0.571 CB 1.358 11 residues pruned to eliminate duplicates Z: 6 3.790 1.452 0.317 0.610 1.000 0.200 CB 0.799 4 residues pruned to eliminate duplicates Z: 7 6.276 1.735 0.139 0.515 1.000 0.833 CB 1.277 8 residues pruned to eliminate duplicates Z: 6 6.097 1.782 0.287 0.318 1.000 0.600 O 1.454 6 residues pruned to eliminate duplicates Z: 37 22.654 2.027 0.459 0.424 0.889 0.556 CB 1.555 39 residues pruned to eliminate duplicates Z: 6 3.868 1.592 0.196 0.345 1.000 0.800 N 1.076 6 residues pruned to eliminate duplicates Z: 23 11.928 1.973 0.222 0.400 0.818 0.500 CB 1.432 23 residues pruned to eliminate duplicates Z: 34 24.744 2.114 0.433 0.442 0.879 0.727 CB 1.718 34 residues pruned to eliminate duplicates Z: 24 15.050 2.023 0.357 0.401 0.957 0.348 CB 1.327 23 residues pruned to eliminate duplicates 7 0.934 1.365 0.273 0.093 0.833 0.167 N 0.444 ? Z: 8 4.491 1.383 0.894 0.228 0.857 0.286 CA 1.039 8 residues pruned to eliminate duplicates Z: 35 23.902 2.043 0.456 0.459 0.882 0.676 N 1.629 35 residues pruned to eliminate duplicates Z: 30 21.997 2.067 0.574 0.445 0.862 0.552 CB 1.540 30 residues pruned to eliminate duplicates Z: 31 15.303 1.981 0.341 0.372 0.800 0.500 N 1.507 31 residues pruned to eliminate duplicates Z: 43 23.409 2.024 0.402 0.478 0.929 0.548 CB 1.401 43 residues pruned to eliminate duplicates Z: 41 22.246 2.028 0.333 0.413 0.950 0.500 CB 1.501 41 residues pruned to eliminate duplicates Z: 34 23.474 2.099 0.340 0.437 0.939 0.727 CB 1.651 34 residues pruned to eliminate duplicates Z: 42 21.065 2.004 0.415 0.424 0.829 0.488 N 1.515 42 residues pruned to eliminate duplicates Z: 43 21.281 1.968 0.344 0.421 0.881 0.405 CB 1.531 43 residues pruned to eliminate duplicates Z: 41 24.875 2.080 0.484 0.481 0.900 0.525 CB 1.442 41 residues pruned to eliminate duplicates Z: 30 17.087 2.040 0.324 0.363 0.897 0.310 CB 1.518 30 residues pruned to eliminate duplicates Z: 21 12.149 1.920 0.344 0.413 0.850 0.450 N 1.356 30 residues pruned to eliminate duplicates Z: 17 8.647 1.853 0.359 0.455 0.750 0.625 CB 1.199 17 residues pruned to eliminate duplicates Z: 38 25.747 2.076 0.415 0.483 0.919 0.622 CB 1.595 38 residues pruned to eliminate duplicates Z: 16 8.183 1.767 0.503 0.152 1.000 0.800 CB 1.220 16 residues pruned to eliminate duplicates Z: 39 26.719 2.077 0.380 0.544 0.947 0.553 CB 1.529 39 residues pruned to eliminate duplicates Z: 33 17.556 1.835 0.642 0.374 0.844 0.531 N 1.396 33 residues pruned to eliminate duplicates Z: 46 24.098 2.047 0.376 0.479 0.867 0.600 CB 1.502 46 residues pruned to eliminate duplicates Z: 52 29.298 2.008 0.529 0.540 0.902 0.667 CB 1.425 52 residues pruned to eliminate duplicates Z: 16 18.199 1.947 0.656 0.771 0.933 0.467 CB 1.228 16 residues pruned to eliminate duplicates Z: 27 32.757 2.121 0.713 0.721 1.000 0.846 CB 1.448 27 residues pruned to eliminate duplicates Z: 29 32.141 2.087 0.686 0.713 0.964 0.857 CB 1.476 29 residues pruned to eliminate duplicates Z: 49 32.829 2.057 0.462 0.610 0.958 0.708 CB 1.482 49 residues pruned to eliminate duplicates Z: 11 14.296 1.820 0.709 0.681 0.900 0.300 CB 1.367 11 residues pruned to eliminate duplicates Z: 30 33.498 2.053 0.833 0.674 0.897 0.621 CB 1.570 30 residues pruned to eliminate duplicates Z: 49 32.480 2.042 0.554 0.563 0.917 0.625 CB 1.516 49 residues pruned to eliminate duplicates Z: 45 20.730 1.976 0.472 0.409 0.818 0.523 CB 1.444 45 residues pruned to eliminate duplicates Z: 10 10.715 1.801 0.871 0.680 0.889 0.667 CB 1.010 10 residues pruned to eliminate duplicates Z: 30 36.426 2.047 0.847 0.703 1.000 0.759 CB 1.487 30 residues pruned to eliminate duplicates Z: 8 3.342 1.718 0.269 0.371 0.857 0.857 CB 0.776 8 residues pruned to eliminate duplicates Z: 6 6.976 1.987 0.178 0.727 1.000 1.000 N 1.087 6 residues pruned to eliminate duplicates Z: 6 6.067 1.999 0.174 0.492 1.000 0.800 CB 1.166 6 residues pruned to eliminate duplicates Z: 8 7.312 1.791 0.130 0.679 1.000 1.000 N 1.158 8 residues pruned to eliminate duplicates Z: 6 4.065 1.449 0.273 0.420 1.000 0.800 O 1.072 6 residues pruned to eliminate duplicates Z: 7 3.187 1.621 -0.031 0.442 0.833 0.500 O 1.054 7 residues pruned to eliminate duplicates Z: 6 3.631 1.758 -0.057 0.393 0.800 0.600 N 1.371 6 residues pruned to eliminate duplicates Z: 17 9.347 1.917 0.546 0.427 0.812 0.375 CB 1.047 17 residues pruned to eliminate duplicates 6 1.531 1.750 -0.218 0.274 0.600 0.400 N 1.077 ? Z: 6 4.296 1.588 0.285 0.191 1.000 0.400 CA 1.363 6 residues pruned to eliminate duplicates Z: 12 9.937 2.028 0.465 0.498 0.818 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 18 25.582 1.952 0.663 0.880 1.000 0.882 CB 1.385 18 residues pruned to eliminate duplicates Z: 11 21.513 2.050 0.590 0.922 1.000 1.000 CA 1.468 11 residues pruned to eliminate duplicates Z: 17 22.060 1.918 0.433 0.904 1.000 0.938 CB 1.430 17 residues pruned to eliminate duplicates Z: 19 19.516 1.843 0.600 0.665 1.000 0.611 CB 1.340 17 residues pruned to eliminate duplicates Z: 18 23.220 1.916 0.534 0.906 1.000 0.824 CB 1.363 18 residues pruned to eliminate duplicates Z: 15 20.721 1.978 0.653 0.750 0.929 0.714 CB 1.459 15 residues pruned to eliminate duplicates Z: 16 21.978 1.931 0.751 0.698 0.933 0.667 CA 1.502 16 residues pruned to eliminate duplicates Z: 17 19.028 1.964 0.595 0.763 0.812 0.625 CB 1.480 17 residues pruned to eliminate duplicates Z: 17 20.020 1.953 0.599 0.701 0.938 0.500 CB 1.424 17 residues pruned to eliminate duplicates Z: 16 10.315 1.769 0.454 0.527 0.800 0.600 CB 1.260 16 residues pruned to eliminate duplicates Z: 15 14.835 1.867 0.369 0.699 0.929 0.714 CB 1.394 15 residues pruned to eliminate duplicates Z: 16 18.093 1.957 0.757 0.743 0.933 0.667 CB 1.172 16 residues pruned to eliminate duplicates Z: 20 21.353 1.890 0.650 0.787 0.947 0.526 CB 1.288 20 residues pruned to eliminate duplicates Z: 15 16.443 1.936 0.480 0.708 1.000 0.571 CB 1.269 15 residues pruned to eliminate duplicates Z: 14 14.491 1.935 0.431 0.675 0.923 0.462 CB 1.338 14 residues pruned to eliminate duplicates Z: 16 18.252 1.954 0.652 0.786 0.933 0.667 CB 1.216 16 residues pruned to eliminate duplicates Z: 7 3.924 1.839 0.510 0.296 0.667 0.167 CB 1.087 Z: 6 4.165 1.688 0.660 0.382 1.000 0.600 N 0.754 6 residues pruned to eliminate duplicates Z: 10 5.374 1.926 0.646 0.321 0.778 0.333 CB 0.885 Z: 6 4.336 1.969 0.184 0.298 0.800 0.200 CB 1.304 3 residues pruned to eliminate duplicates Z: 8 4.185 1.500 0.246 0.376 0.857 0.429 N 1.128 8 residues pruned to eliminate duplicates Z: 9 11.140 1.779 0.357 0.836 1.000 0.750 CB 1.221 Z: 11 5.189 1.615 0.395 0.737 0.800 0.600 CB 0.737 11 residues pruned to eliminate duplicates Z: 11 5.655 1.718 0.356 0.487 0.800 0.700 N 0.972 11 residues pruned to eliminate duplicates Z: 11 8.972 1.809 0.462 0.597 0.900 0.500 N 1.086 36 residues pruned to eliminate duplicates Z: 10 10.283 1.864 0.252 0.829 0.889 0.667 CB 1.244 8 residues pruned to eliminate duplicates Z: 10 8.569 1.696 0.432 0.812 0.889 0.667 N 1.008 10 residues pruned to eliminate duplicates Z: 9 10.603 1.845 0.254 0.754 1.000 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 13 9.046 1.943 0.232 0.441 0.833 0.750 CB 1.390 13 residues pruned to eliminate duplicates Z: 12 9.768 1.999 0.320 0.401 0.818 0.455 CB 1.514 12 residues pruned to eliminate duplicates Z: 10 12.127 2.092 0.337 0.437 0.889 0.556 N 1.735 10 residues pruned to eliminate duplicates Z: 12 11.571 1.973 0.343 0.412 0.909 0.455 CB 1.589 12 residues pruned to eliminate duplicates Z: 12 9.854 2.015 0.131 0.409 0.909 0.545 CB 1.577 12 residues pruned to eliminate duplicates Z: 10 11.915 2.071 0.290 0.531 0.889 0.667 N 1.621 10 residues pruned to eliminate duplicates Z: 12 8.512 1.845 0.148 0.498 0.909 0.364 CB 1.336 12 residues pruned to eliminate duplicates Z: 21 8.968 1.877 0.209 0.267 0.750 0.350 CB 1.536 21 residues pruned to eliminate duplicates Z: 14 5.725 1.870 0.232 0.247 0.692 0.231 CB 1.332 14 residues pruned to eliminate duplicates Z: 22 8.243 1.845 0.248 0.294 0.762 0.333 CB 1.292 22 residues pruned to eliminate duplicates Z: 15 6.561 1.940 0.118 0.249 0.714 0.429 CB 1.512 15 residues pruned to eliminate duplicates Z: 29 12.024 1.942 0.248 0.355 0.857 0.571 CB 1.279 30 residues pruned to eliminate duplicates Z: 6 2.010 1.464 0.129 0.229 0.800 0.400 CB 0.932 6 residues pruned to eliminate duplicates Z: 14 9.604 1.889 0.452 0.481 0.846 0.538 CB 1.170 14 residues pruned to eliminate duplicates Z: 19 10.411 1.918 0.216 0.544 0.889 0.722 CB 1.134 19 residues pruned to eliminate duplicates Z: 25 13.802 1.965 0.210 0.570 0.792 0.708 CB 1.398 25 residues pruned to eliminate duplicates Z: 26 15.052 1.918 0.280 0.538 0.880 0.560 CB 1.342 26 residues pruned to eliminate duplicates Z: 19 12.175 1.954 0.197 0.575 0.889 0.722 CB 1.285 19 residues pruned to eliminate duplicates Z: 26 16.311 1.830 0.338 0.620 0.880 0.680 CB 1.351 26 residues pruned to eliminate duplicates Z: 23 10.864 1.967 0.063 0.494 0.909 0.682 CB 1.225 23 residues pruned to eliminate duplicates Z: 23 12.771 2.017 0.194 0.637 0.864 0.682 CB 1.151 23 residues pruned to eliminate duplicates Z: 17 15.544 1.999 0.370 0.581 0.875 0.688 CB 1.500 17 residues pruned to eliminate duplicates Z: 25 15.455 1.984 0.321 0.565 0.875 0.625 CB 1.292 25 residues pruned to eliminate duplicates Z: 26 21.992 2.011 0.569 0.624 0.920 0.640 CB 1.347 26 residues pruned to eliminate duplicates Z: 18 18.168 2.040 0.543 0.606 0.882 0.706 CB 1.435 18 residues pruned to eliminate duplicates Z: 21 19.841 2.035 0.638 0.558 0.950 0.650 CB 1.324 21 residues pruned to eliminate duplicates Z: 20 16.400 1.942 0.551 0.591 0.842 0.421 CB 1.360 20 residues pruned to eliminate duplicates Z: 21 17.840 1.942 0.883 0.532 0.850 0.500 CB 1.243 21 residues pruned to eliminate duplicates Z: 19 19.788 2.005 0.687 0.595 0.889 0.389 CB 1.416 19 residues pruned to eliminate duplicates Z: 22 16.775 1.990 0.609 0.581 0.857 0.524 CB 1.233 22 residues pruned to eliminate duplicates Z: 39 23.166 1.930 0.553 0.549 0.868 0.579 CB 1.376 39 residues pruned to eliminate duplicates Z: 40 21.852 1.927 0.439 0.539 0.923 0.564 CB 1.316 40 residues pruned to eliminate duplicates Z: 21 24.863 1.785 0.754 0.890 0.950 0.700 CB 1.344 22 residues pruned to eliminate duplicates Z: 22 22.143 1.806 0.794 0.791 0.905 0.571 CB 1.277 22 residues pruned to eliminate duplicates Z: 16 8.117 1.842 0.310 0.333 0.800 0.333 CB 1.303 16 residues pruned to eliminate duplicates Z: 10 7.003 1.881 0.101 0.576 0.778 0.556 CB 1.347 10 residues pruned to eliminate duplicates Z: 38 16.180 1.847 0.445 0.560 0.838 0.568 CB 1.122 38 residues pruned to eliminate duplicates Z: 44 18.763 1.880 0.435 0.562 0.837 0.558 CB 1.193 44 residues pruned to eliminate duplicates Z: 14 8.333 1.822 0.226 0.563 0.923 0.692 CB 1.054 14 residues pruned to eliminate duplicates Z: 17 9.922 1.843 0.276 0.595 0.750 0.688 CB 1.285 15 residues pruned to eliminate duplicates Z: 11 6.340 1.877 0.175 0.749 0.800 0.600 CB 0.909 11 residues pruned to eliminate duplicates Z: 8 4.473 1.845 0.215 0.653 0.857 0.714 CB 0.763 8 residues pruned to eliminate duplicates Z: 23 10.144 1.783 0.496 0.374 0.773 0.409 CB 1.200 16 residues pruned to eliminate duplicates Z: 9 11.854 2.006 0.405 0.837 0.875 0.625 CB 1.270 9 residues pruned to eliminate duplicates Z: 7 4.765 1.655 0.356 0.451 1.000 0.500 N 0.911 8 residues pruned to eliminate duplicates Z: 14 11.304 1.776 0.559 0.655 1.000 0.692 CB 0.981 18 residues pruned to eliminate duplicates Z: 8 5.609 1.718 0.219 0.493 1.000 0.429 CB 1.020 8 residues pruned to eliminate duplicates Z: 12 5.428 1.566 0.324 0.394 0.909 0.364 CB 0.972 7 residues pruned to eliminate duplicates Z: 6 4.807 1.481 0.455 0.467 1.000 0.800 N 1.032 6 residues pruned to eliminate duplicates Z: 10 4.883 1.888 0.185 0.404 0.778 0.667 CB 1.035 10 residues pruned to eliminate duplicates Z: 10 6.637 1.765 0.291 0.504 0.889 0.667 CB 1.088 10 residues pruned to eliminate duplicates Z: 23 12.244 1.919 0.577 0.365 0.818 0.545 CB 1.219 23 residues pruned to eliminate duplicates Z: 19 13.945 1.945 0.516 0.347 0.944 0.611 CB 1.394 19 residues pruned to eliminate duplicates Z: 15 18.173 2.036 0.547 0.431 1.000 0.786 CB 1.657 18 residues pruned to eliminate duplicates Z: 6 6.174 1.782 0.479 0.288 1.000 0.800 N 1.329 6 1.399 1.456 0.939 0.100 0.400 0.200 CA 0.923 ? Z: 6 2.445 1.439 0.859 0.252 0.600 0.400 O 0.906 6 residues pruned to eliminate duplicates Z: 24 22.569 2.080 0.626 0.589 0.826 0.609 CB 1.548 24 residues pruned to eliminate duplicates Z: 38 23.624 2.058 0.475 0.459 0.973 0.595 CB 1.371 38 residues pruned to eliminate duplicates Z: 23 19.951 2.139 0.370 0.605 0.955 0.682 CB 1.376 23 residues pruned to eliminate duplicates Z: 27 24.229 2.069 0.548 0.594 0.923 0.615 CB 1.470 27 residues pruned to eliminate duplicates Z: 40 35.439 2.080 0.647 0.556 0.949 0.538 CB 1.654 40 residues pruned to eliminate duplicates Z: 45 22.069 2.001 0.387 0.443 0.909 0.455 CB 1.399 40 residues pruned to eliminate duplicates Z: 24 35.195 2.079 0.636 0.839 1.000 0.783 CB 1.612 24 residues pruned to eliminate duplicates Z: 37 26.478 2.048 0.600 0.523 0.944 0.639 CB 1.394 42 residues pruned to eliminate duplicates Z: 17 28.099 2.047 0.619 0.880 1.000 0.812 CB 1.536 17 residues pruned to eliminate duplicates Z: 35 20.727 2.027 0.336 0.460 0.941 0.706 CB 1.454 41 residues pruned to eliminate duplicates Z: 43 30.456 2.100 0.436 0.576 0.929 0.667 CB 1.559 40 residues pruned to eliminate duplicates Z: 22 32.296 2.098 0.627 0.881 0.905 0.762 CB 1.652 22 residues pruned to eliminate duplicates Z: 45 30.524 2.064 0.602 0.532 0.909 0.614 CB 1.484 45 residues pruned to eliminate duplicates Z: 16 28.832 2.224 0.577 0.917 0.933 0.733 CB 1.605 16 residues pruned to eliminate duplicates Z: 28 31.281 2.149 0.731 0.647 0.926 0.667 CB 1.523 28 residues pruned to eliminate duplicates Z: 30 29.733 2.118 0.583 0.652 0.931 0.621 CB 1.535 30 residues pruned to eliminate duplicates Z: 41 32.399 2.013 0.613 0.675 0.950 0.775 CB 1.413 41 residues pruned to eliminate duplicates Z: 45 35.181 2.102 0.672 0.587 0.932 0.659 CB 1.490 47 residues pruned to eliminate duplicates Z: 20 39.597 2.160 0.908 0.884 0.947 0.526 CB 1.681 20 residues pruned to eliminate duplicates Z: 50 30.377 2.038 0.623 0.558 0.918 0.633 CB 1.349 50 residues pruned to eliminate duplicates Z: 43 38.480 2.109 0.690 0.613 0.929 0.667 CB 1.612 43 residues pruned to eliminate duplicates Z: 23 40.781 2.032 0.999 0.872 1.000 0.636 CB 1.560 23 residues pruned to eliminate duplicates Z: 21 45.070 2.156 0.893 0.942 1.000 0.750 CB 1.713 21 residues pruned to eliminate duplicates Z: 36 31.894 2.021 0.653 0.714 0.943 0.743 CB 1.410 36 residues pruned to eliminate duplicates Z: 50 26.753 1.899 0.566 0.473 0.939 0.633 CB 1.408 50 residues pruned to eliminate duplicates Z: 31 34.745 2.148 0.694 0.730 0.933 0.633 CB 1.518 31 residues pruned to eliminate duplicates 413 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 18 E: 8 F: 6 G: 6 H: 6 I: 6 J: 6 K: 8 L: 6 M: 7 N: 7 O: 19 P: 13 Q: 9 R: 49 S: 6 T: 19 U: 33 V: 11 W: 42 X: 23 Y: 48 Z: 11 Z: 25 CC for partial structure against native data = 21.58 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.628, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.692, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.692, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.693, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.690, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.687, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3367 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 709 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 35.350 2.152 0.604 0.849 1.000 0.737 CB 1.741 B: 22 37.589 2.106 0.595 0.846 1.000 0.810 CB 1.814 20 residues pruned to eliminate duplicates C: 6 5.122 1.948 0.604 0.398 0.600 0.400 CA 1.361 D: 9 16.563 1.964 0.679 0.807 1.000 0.875 O 1.358 E: 22 31.572 2.118 0.395 0.883 0.952 0.857 CB 1.770 22 residues pruned to eliminate duplicates F: 11 11.400 1.986 0.557 0.355 0.900 0.600 CB 1.515 G: 18 17.356 1.841 0.420 0.847 0.941 0.706 CB 1.270 H: 22 9.172 1.853 0.527 0.279 0.667 0.476 N 1.362 10 residues pruned to eliminate duplicates I: 12 9.512 1.598 0.441 0.479 1.000 0.455 CB 1.273 J: 6 11.337 1.869 0.972 0.494 1.000 0.800 CA 1.383 K: 6 3.127 1.732 0.097 0.497 0.800 0.800 CB 0.923 L: 11 16.980 2.028 0.238 0.904 1.000 1.000 CB 1.523 M: 9 7.331 1.826 0.188 0.890 0.875 0.875 O 0.983 9 residues pruned to eliminate duplicates N: 21 18.066 1.842 0.329 0.868 1.000 0.850 CB 1.207 12 residues pruned to eliminate duplicates O: 16 19.975 1.811 0.505 0.862 1.000 0.733 CA 1.390 18 residues pruned to eliminate duplicates P: 6 4.020 1.779 0.435 0.360 0.600 0.400 CB 1.365 Q: 16 8.874 1.982 0.303 0.353 0.867 0.533 CB 1.200 R: 20 24.291 2.082 0.299 0.785 0.895 0.789 CB 1.793 20 residues pruned to eliminate duplicates S: 15 27.385 2.125 0.675 0.921 1.000 1.000 CB 1.446 8 residues pruned to eliminate duplicates T: 21 30.942 2.033 0.610 0.808 0.950 0.800 CA 1.701 21 residues pruned to eliminate duplicates U: 22 39.395 2.085 0.749 0.912 1.000 0.857 CB 1.669 22 residues pruned to eliminate duplicates V: 8 10.961 1.851 0.676 0.544 0.857 0.714 CA 1.492 10 residues pruned to eliminate duplicates W: 7 2.115 1.745 0.309 0.297 0.833 0.167 CB 0.569 X: 8 10.306 1.865 0.614 0.571 0.857 0.857 CA 1.409 6 residues pruned to eliminate duplicates Y: 10 9.309 1.821 0.319 0.742 1.000 0.667 CB 1.040 Z: 15 25.683 2.170 0.932 0.897 1.000 0.857 CB 1.172 15 residues pruned to eliminate duplicates Z: 12 11.783 1.796 0.323 0.545 1.000 0.727 CB 1.432 Z: 38 20.078 1.993 0.395 0.384 0.838 0.514 CB 1.603 37 residues pruned to eliminate duplicates Z: 19 37.083 2.180 0.655 0.896 1.000 0.889 CB 1.737 19 residues pruned to eliminate duplicates Z: 24 25.298 1.973 0.684 0.800 0.957 0.478 CB 1.277 24 residues pruned to eliminate duplicates Z: 14 8.360 1.836 0.153 0.396 0.846 0.462 CB 1.445 14 residues pruned to eliminate duplicates Z: 6 2.955 1.724 0.492 0.295 0.600 0.400 CB 1.077 Z: 19 17.742 1.855 0.328 0.886 1.000 0.833 CB 1.225 19 residues pruned to eliminate duplicates Z: 8 13.848 2.030 0.655 0.895 1.000 0.857 CB 1.117 8 residues pruned to eliminate duplicates Z: 20 30.105 2.090 0.495 0.865 0.947 0.842 N 1.709 20 residues pruned to eliminate duplicates Z: 13 15.916 1.812 0.252 0.825 1.000 0.750 CB 1.529 12 residues pruned to eliminate duplicates Z: 8 7.581 1.736 0.544 0.414 1.000 0.571 CB 1.170 Z: 11 12.660 2.020 0.783 0.866 0.800 0.400 CB 1.017 10 residues pruned to eliminate duplicates Z: 8 8.901 1.784 1.088 0.521 0.714 0.571 CB 1.238 8 residues pruned to eliminate duplicates Z: 19 26.309 2.008 0.653 0.905 1.000 0.889 CB 1.330 17 residues pruned to eliminate duplicates Z: 6 5.363 1.738 0.687 0.693 1.000 0.800 CB 0.686 Z: 13 17.874 2.069 0.430 0.791 0.917 0.417 CB 1.474 13 residues pruned to eliminate duplicates Z: 15 7.887 1.834 0.465 0.266 0.857 0.429 CB 1.195 8 residues pruned to eliminate duplicates Z: 10 7.572 1.597 0.739 0.481 1.000 0.556 CB 0.926 Z: 20 15.247 1.736 0.357 0.800 0.947 0.737 CB 1.205 16 residues pruned to eliminate duplicates Z: 10 4.720 1.616 0.433 0.351 0.667 0.556 CB 1.196 Z: 6 3.603 1.530 0.128 0.657 1.000 0.800 CB 0.806 Z: 20 16.261 1.755 0.467 0.882 1.000 0.895 CB 1.048 20 residues pruned to eliminate duplicates Z: 11 5.096 1.683 0.451 0.179 0.900 0.700 CB 1.081 11 residues pruned to eliminate duplicates Z: 14 26.225 1.961 0.744 0.900 1.000 0.769 CA 1.518 15 residues pruned to eliminate duplicates Z: 12 7.149 1.780 0.173 0.349 0.909 0.545 N 1.337 12 residues pruned to eliminate duplicates Z: 16 28.525 2.047 0.842 0.897 1.000 0.867 CB 1.398 16 residues pruned to eliminate duplicates Z: 10 11.192 1.926 0.250 0.789 0.889 0.667 CB 1.352 Z: 18 25.843 2.030 0.830 0.903 0.941 0.941 CB 1.278 18 residues pruned to eliminate duplicates Z: 8 9.731 1.655 1.007 0.752 1.000 0.429 CB 0.885 Z: 7 5.334 1.428 0.911 0.671 1.000 0.667 N 0.681 Z: 6 4.412 1.962 -0.004 0.549 0.800 0.400 CB 1.203 Z: 6 3.213 1.522 0.538 0.814 1.000 1.000 CB 0.468 Z: 20 8.129 1.825 0.143 0.282 0.895 0.526 CB 1.278 20 residues pruned to eliminate duplicates Z: 7 3.462 1.561 0.167 0.251 0.833 0.500 O 1.240 6 residues pruned to eliminate duplicates Z: 8 4.558 1.626 0.360 0.321 0.857 0.714 CB 1.107 Z: 6 3.867 1.432 0.803 0.695 0.800 0.400 CB 0.701 Z: 14 25.389 2.025 0.666 0.930 1.000 1.000 CB 1.460 14 residues pruned to eliminate duplicates Z: 37 25.902 2.094 0.610 0.414 0.944 0.500 CB 1.484 37 residues pruned to eliminate duplicates Z: 39 23.041 2.071 0.374 0.481 0.868 0.474 CB 1.541 39 residues pruned to eliminate duplicates Z: 14 18.411 1.917 1.011 0.884 1.000 0.923 CB 0.957 14 residues pruned to eliminate duplicates Z: 8 10.171 2.008 0.427 0.813 0.714 0.714 N 1.431 9 residues pruned to eliminate duplicates Z: 10 11.055 1.928 0.744 0.390 0.889 0.444 N 1.384 10 residues pruned to eliminate duplicates Z: 19 19.987 1.825 0.445 0.891 0.944 0.778 CB 1.360 19 residues pruned to eliminate duplicates Z: 19 20.250 1.854 0.434 0.917 0.944 0.833 CB 1.341 19 residues pruned to eliminate duplicates Z: 21 10.899 1.975 0.209 0.465 0.750 0.600 CB 1.411 12 residues pruned to eliminate duplicates Z: 7 4.121 1.746 0.734 0.291 0.500 0.500 N 1.405 Z: 7 11.161 2.039 0.242 0.837 0.833 0.833 CB 1.615 7 residues pruned to eliminate duplicates Z: 8 13.731 1.980 0.615 0.812 1.000 1.000 CB 1.237 8 residues pruned to eliminate duplicates Z: 7 5.299 1.794 -0.009 0.670 1.000 0.667 N 1.040 Z: 7 2.814 1.689 0.249 0.414 0.500 0.333 O 1.192 Z: 34 16.755 1.972 0.393 0.380 0.848 0.455 CB 1.421 34 residues pruned to eliminate duplicates Z: 7 4.216 1.798 0.607 0.807 0.667 0.667 CB 0.684 Z: 21 31.763 2.116 0.396 0.864 1.000 0.750 CB 1.762 21 residues pruned to eliminate duplicates Z: 11 10.908 1.983 0.432 0.711 0.800 0.600 CB 1.255 11 residues pruned to eliminate duplicates Z: 15 21.132 1.858 0.980 0.922 0.929 0.857 CB 1.162 15 residues pruned to eliminate duplicates Z: 11 9.497 1.929 0.275 0.787 0.800 0.800 CB 1.187 9 residues pruned to eliminate duplicates Z: 10 8.142 1.968 0.253 0.560 1.000 0.667 CB 1.038 Z: 7 7.814 2.060 0.427 0.484 0.833 0.667 CB 1.323 Z: 7 2.498 1.311 0.403 0.415 0.667 0.500 N 0.908 Z: 6 5.596 1.780 0.485 0.530 0.800 0.400 CA 1.149 7 residues pruned to eliminate duplicates Z: 9 2.808 1.531 0.357 0.323 0.625 0.375 N 0.929 Z: 8 11.800 1.919 0.520 0.727 1.000 0.714 CB 1.246 Z: 9 7.864 1.693 0.521 0.425 1.000 0.625 CB 1.168 Z: 21 23.911 1.829 0.607 0.869 1.000 0.800 CB 1.330 21 residues pruned to eliminate duplicates Z: 6 8.831 1.901 0.629 0.594 0.800 0.600 CB 1.457 Z: 20 18.178 1.770 0.725 0.777 0.842 0.737 CB 1.270 17 residues pruned to eliminate duplicates Z: 7 9.748 1.923 0.392 0.629 0.833 0.333 N 1.581 Z: 7 8.748 1.840 0.275 0.523 1.000 0.667 CB 1.488 Z: 7 4.602 1.780 -0.012 0.612 0.833 0.667 CB 1.153 Z: 6 16.653 1.952 0.676 0.876 1.000 1.000 CA 1.655 Z: 36 20.564 1.960 0.389 0.476 0.857 0.600 CB 1.526 36 residues pruned to eliminate duplicates Z: 6 2.881 1.265 0.349 0.446 1.000 0.400 CB 0.798 Z: 18 11.529 1.988 0.328 0.476 0.824 0.471 CB 1.318 19 residues pruned to eliminate duplicates Z: 9 10.435 1.827 0.348 0.535 1.000 0.500 CB 1.446 8 residues pruned to eliminate duplicates Z: 8 11.189 2.054 0.179 0.836 0.857 0.857 CB 1.525 8 residues pruned to eliminate duplicates Z: 10 4.126 1.857 0.554 0.392 0.778 0.667 CB 0.687 Z: 10 11.978 1.914 0.580 0.785 0.778 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 8 5.052 1.715 0.050 0.526 0.857 0.714 CB 1.207 Z: 7 5.476 1.784 -0.091 0.454 1.000 0.500 N 1.444 Z: 14 16.949 1.742 0.553 0.786 0.923 0.846 N 1.464 14 residues pruned to eliminate duplicates Z: 9 2.577 1.449 0.630 0.297 0.500 0.375 O 0.968 7 residues pruned to eliminate duplicates Z: 23 12.298 1.921 0.200 0.482 0.818 0.545 CB 1.417 20 residues pruned to eliminate duplicates Z: 11 6.101 1.663 0.707 0.263 0.700 0.400 N 1.273 7 residues pruned to eliminate duplicates Z: 6 6.104 2.180 0.844 0.776 0.800 0.400 CB 0.666 Z: 8 8.160 1.901 0.310 0.577 0.857 0.571 CB 1.341 6 residues pruned to eliminate duplicates Z: 8 4.468 1.662 0.048 0.329 0.857 0.286 O 1.364 6 1.829 1.716 0.901 0.445 0.400 0.400 CB 0.663 ? Z: 7 2.459 1.391 -0.004 0.257 0.833 0.500 C 1.150 Z: 18 15.604 1.881 0.373 0.674 0.941 0.824 CB 1.325 18 residues pruned to eliminate duplicates Z: 11 6.856 1.498 0.351 0.520 0.900 0.500 N 1.167 Z: 14 8.878 1.844 0.161 0.483 0.923 0.385 CB 1.267 Z: 6 5.270 1.789 0.177 0.561 1.000 0.600 CB 1.056 Z: 7 12.504 2.039 0.483 0.772 1.000 0.833 CA 1.327 10 residues pruned to eliminate duplicates Z: 22 12.929 1.889 0.265 0.428 0.905 0.571 CB 1.406 21 residues pruned to eliminate duplicates Z: 16 9.737 1.905 0.283 0.348 0.867 0.533 N 1.400 16 residues pruned to eliminate duplicates Z: 6 2.457 1.539 0.603 0.332 0.600 0.400 CB 0.892 6 residues pruned to eliminate duplicates 6 1.744 1.436 0.698 0.296 0.800 0.600 CB 0.502 ? Z: 32 23.545 2.065 0.561 0.518 0.839 0.548 CB 1.537 25 residues pruned to eliminate duplicates 6 0.630 1.697 -0.032 0.693 0.600 0.600 CB 0.240 ? Z: 6 4.515 1.342 0.506 0.610 0.800 0.800 CB 1.125 Z: 15 10.657 2.024 0.398 0.402 0.786 0.643 N 1.420 15 residues pruned to eliminate duplicates Z: 8 9.517 1.701 0.807 0.687 0.857 0.857 N 1.149 Z: 6 2.921 1.551 -0.053 0.755 0.800 0.200 CB 0.886 Z: 9 4.231 1.738 0.211 0.398 0.750 0.375 CB 1.054 15 residues pruned to eliminate duplicates 6 1.216 1.763 0.116 0.112 0.600 0.400 CB 0.753 ? Z: 22 11.748 1.958 0.175 0.374 0.905 0.476 CB 1.409 23 residues pruned to eliminate duplicates 7 1.916 1.301 -0.192 0.829 1.000 0.833 N 0.560 ? Z: 11 9.530 1.696 0.469 0.789 0.700 0.700 N 1.341 11 residues pruned to eliminate duplicates Z: 19 26.671 1.989 0.977 0.855 0.944 0.722 CB 1.249 21 residues pruned to eliminate duplicates Z: 13 7.445 1.799 0.321 0.438 0.750 0.500 CB 1.287 13 residues pruned to eliminate duplicates Z: 10 8.291 1.623 0.595 0.831 1.000 0.889 CB 0.802 Z: 6 7.442 1.736 0.612 0.624 0.800 0.600 N 1.322 Z: 7 7.380 1.731 0.695 0.517 0.833 0.667 CB 1.212 7 residues pruned to eliminate duplicates Z: 27 15.826 1.841 0.296 0.464 0.923 0.577 CB 1.462 24 residues pruned to eliminate duplicates Z: 8 2.332 1.625 0.322 0.071 0.571 0.429 CB 1.256 Z: 11 9.245 1.872 0.498 0.574 0.900 0.800 CB 1.078 10 residues pruned to eliminate duplicates Z: 26 15.909 1.860 0.502 0.468 0.880 0.480 N 1.337 26 residues pruned to eliminate duplicates Z: 6 3.747 1.337 0.285 0.443 1.000 0.400 N 1.034 Z: 11 8.361 1.880 0.281 0.720 0.800 0.500 CB 1.125 10 residues pruned to eliminate duplicates 6 1.114 1.852 0.326 0.349 0.600 0.200 CB 0.398 ? Z: 8 8.065 1.560 0.570 0.763 0.857 0.714 CB 1.150 8 residues pruned to eliminate duplicates Z: 9 4.229 1.673 0.070 0.836 1.000 0.500 CB 0.625 Z: 6 8.885 1.691 0.986 0.633 1.000 0.400 N 1.044 Z: 6 2.952 1.716 -0.134 0.442 0.800 0.600 CB 1.180 6 residues pruned to eliminate duplicates Z: 9 8.440 1.735 0.794 0.850 1.000 0.625 CB 0.710 8 residues pruned to eliminate duplicates Z: 28 11.681 1.822 0.472 0.392 0.778 0.407 CB 1.209 28 residues pruned to eliminate duplicates Z: 6 6.457 1.663 0.307 0.741 1.000 0.800 CB 1.071 Z: 7 6.426 1.705 0.766 0.660 0.667 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 10 6.718 1.747 0.659 0.428 0.778 0.333 CB 1.071 10 residues pruned to eliminate duplicates Z: 6 3.225 1.441 0.141 0.411 1.000 0.600 N 0.962 Z: 7 11.461 1.790 1.248 0.758 0.667 0.333 CB 1.386 7 residues pruned to eliminate duplicates Z: 7 4.139 1.687 -0.064 0.542 0.833 0.500 CB 1.233 Z: 7 4.418 1.562 0.309 0.387 0.833 0.500 CB 1.193 5 residues pruned to eliminate duplicates Z: 26 18.740 2.005 0.486 0.468 0.960 0.600 CB 1.354 19 residues pruned to eliminate duplicates Z: 9 11.200 1.630 0.906 0.585 0.875 0.750 O 1.343 15 residues pruned to eliminate duplicates Z: 11 2.076 1.554 0.383 0.143 0.500 0.200 N 0.950 11 residues pruned to eliminate duplicates Z: 7 9.369 1.932 0.262 0.656 0.833 0.667 N 1.628 7 residues pruned to eliminate duplicates Z: 19 9.797 1.670 0.428 0.795 0.889 0.722 CB 0.841 14 residues pruned to eliminate duplicates Z: 15 9.460 1.846 0.171 0.465 0.857 0.429 N 1.414 15 residues pruned to eliminate duplicates Z: 10 4.568 1.587 0.478 0.361 0.667 0.556 CB 1.131 Z: 6 2.849 1.603 1.251 0.293 0.400 0.400 N 1.114 Z: 9 6.777 1.750 0.236 0.522 1.000 0.625 CB 1.084 Z: 12 3.464 1.455 0.319 0.289 0.909 0.545 CB 0.759 Z: 7 6.720 1.647 0.353 0.559 1.000 0.667 O 1.162 Z: 9 12.760 1.871 0.237 0.871 0.875 0.750 CB 1.625 9 residues pruned to eliminate duplicates 6 1.825 1.747 0.170 0.132 0.600 0.200 CB 1.054 ? Z: 16 9.044 1.731 0.392 0.804 1.000 0.800 CB 0.743 18 residues pruned to eliminate duplicates Z: 6 10.049 1.717 0.495 0.725 1.000 1.000 N 1.429 Z: 41 27.432 2.083 0.591 0.621 0.900 0.550 CB 1.297 41 residues pruned to eliminate duplicates Z: 20 24.467 1.936 0.439 0.829 0.895 0.684 O 1.694 20 residues pruned to eliminate duplicates Z: 9 5.339 1.474 0.444 0.322 0.875 0.250 N 1.234 Z: 7 2.591 1.530 -0.045 0.552 0.833 0.500 CB 0.826 Z: 10 12.251 1.813 0.370 0.663 1.000 0.778 N 1.414 12 residues pruned to eliminate duplicates Z: 7 4.880 1.216 0.575 0.755 0.833 0.833 N 0.995 Z: 6 3.921 1.535 0.497 0.362 1.000 0.800 CB 0.886 6 residues pruned to eliminate duplicates Z: 10 8.280 1.604 0.570 0.634 0.889 0.667 CB 1.087 10 residues pruned to eliminate duplicates Z: 9 3.334 1.242 0.369 0.374 0.750 0.500 CB 1.057 Z: 10 4.414 1.427 0.208 0.416 0.889 0.444 CB 1.049 Z: 6 2.499 1.372 0.057 0.518 0.800 0.400 CB 0.946 Z: 6 2.530 1.126 0.418 0.635 0.800 0.800 C 0.780 Z: 16 11.769 1.968 0.471 0.324 0.800 0.533 CB 1.591 16 residues pruned to eliminate duplicates 7 1.571 1.487 0.054 0.167 0.500 0.333 CB 1.228 ? Z: 9 3.771 1.621 0.178 0.493 0.750 0.500 CB 0.937 9 residues pruned to eliminate duplicates Z: 9 3.324 1.451 -0.040 0.306 1.000 0.625 CB 1.047 Z: 6 3.500 1.702 0.059 0.537 0.600 0.400 O 1.396 Z: 7 5.145 1.679 0.198 0.639 1.000 0.667 CB 0.917 7 residues pruned to eliminate duplicates 8 1.661 1.503 -0.023 0.357 0.571 0.286 N 0.873 ? Z: 9 6.606 1.578 0.450 0.587 1.000 0.750 CB 0.939 7 residues pruned to eliminate duplicates Z: 12 4.976 1.524 0.672 0.274 0.818 0.273 N 0.930 Z: 10 3.229 1.787 0.392 0.155 0.778 0.222 CB 0.849 Z: 7 3.492 1.755 0.455 0.663 0.833 0.833 CB 0.576 Z: 6 4.329 1.260 0.673 0.298 1.000 0.800 CA 1.152 Z: 11 4.559 1.859 0.303 0.344 0.800 0.700 CB 0.881 11 residues pruned to eliminate duplicates Z: 18 9.590 1.677 0.540 0.689 0.765 0.588 CB 0.990 10 residues pruned to eliminate duplicates Z: 6 3.196 1.286 0.586 0.688 1.000 0.800 CB 0.590 Z: 8 5.429 1.468 0.504 0.652 1.000 0.571 CB 0.806 Z: 10 5.079 1.790 0.299 0.286 0.667 0.556 O 1.391 Z: 7 3.859 1.608 -0.033 0.491 0.833 0.500 CB 1.227 7 residues pruned to eliminate duplicates Z: 7 3.455 1.827 -0.132 0.417 0.833 0.667 N 1.165 7 residues pruned to eliminate duplicates Z: 9 4.596 1.633 0.329 0.606 0.750 0.750 CB 0.902 9 residues pruned to eliminate duplicates Z: 11 9.046 1.750 1.210 0.841 0.800 0.700 CB 0.689 9 residues pruned to eliminate duplicates Z: 11 4.507 1.513 0.607 0.364 0.700 0.400 CB 0.969 Z: 9 8.583 1.950 0.424 0.562 1.000 0.625 CB 1.029 10 residues pruned to eliminate duplicates Z: 6 3.384 1.511 0.379 0.298 0.800 0.600 CA 1.136 Z: 28 24.509 1.953 0.651 0.642 0.926 0.852 CB 1.383 28 residues pruned to eliminate duplicates Z: 12 6.222 1.656 0.384 0.668 0.818 0.636 CB 0.857 12 residues pruned to eliminate duplicates Z: 18 12.392 1.881 0.610 0.376 0.941 0.647 CB 1.204 18 residues pruned to eliminate duplicates Z: 6 3.455 1.404 0.194 0.292 1.000 0.400 C 1.163 Z: 6 2.009 1.543 0.334 0.599 0.800 0.600 CB 0.497 Z: 9 5.600 1.573 0.293 0.522 0.875 0.625 CB 1.089 Z: 9 7.376 1.649 0.465 0.599 0.875 0.250 CB 1.123 7 residues pruned to eliminate duplicates Z: 9 7.250 1.776 0.429 0.590 0.750 0.750 O 1.235 Z: 6 10.083 2.049 0.205 0.644 1.000 0.400 CB 1.596 6 residues pruned to eliminate duplicates Z: 10 3.284 1.569 -0.014 0.343 0.778 0.556 CB 1.080 4 residues pruned to eliminate duplicates Z: 11 10.627 1.911 0.369 0.808 0.800 0.800 CB 1.227 11 residues pruned to eliminate duplicates Z: 7 5.447 1.406 0.615 0.395 1.000 0.667 O 1.094 Z: 6 2.745 1.388 0.161 0.544 0.800 0.600 N 0.912 6 0.792 1.012 0.369 0.403 0.800 0.400 N 0.354 ? 6 1.713 1.818 -0.052 0.285 0.800 0.600 CB 0.707 ? Z: 6 5.786 1.319 0.855 0.484 1.000 0.600 N 1.074 Z: 8 10.609 1.989 0.490 0.803 1.000 0.857 CB 1.038 7 residues pruned to eliminate duplicates Z: 14 6.475 1.802 0.015 0.464 0.846 0.462 N 1.205 14 residues pruned to eliminate duplicates 6 1.800 1.445 0.238 0.285 0.600 0.200 N 0.956 ? Z: 8 2.224 1.600 0.425 0.071 0.571 0.429 N 1.129 8 residues pruned to eliminate duplicates 7 1.696 1.603 0.122 0.125 0.833 0.333 CB 0.739 ? Z: 14 16.036 1.972 0.862 0.861 1.000 0.615 CB 0.890 14 residues pruned to eliminate duplicates Z: 9 4.935 1.772 0.622 0.424 0.750 0.375 CB 0.875 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.933 1.825 0.943 0.538 0.714 0.286 CB 1.285 Z: 6 3.917 1.503 0.761 0.360 1.000 0.800 CB 0.770 6 residues pruned to eliminate duplicates Z: 12 6.012 1.691 0.346 0.366 0.909 0.545 CB 1.011 12 residues pruned to eliminate duplicates Z: 6 5.589 1.843 0.527 0.318 1.000 0.400 CB 1.085 6 residues pruned to eliminate duplicates Z: 6 5.223 2.003 0.361 0.511 0.800 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 6 6.079 1.995 0.388 0.315 0.800 0.200 CB 1.505 6 residues pruned to eliminate duplicates Z: 16 7.170 1.660 0.427 0.281 0.867 0.467 CB 1.155 16 residues pruned to eliminate duplicates Z: 8 9.992 1.797 0.755 0.435 1.000 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 10 10.406 1.843 0.807 0.350 0.889 0.222 N 1.378 10 residues pruned to eliminate duplicates Z: 9 5.817 1.759 0.591 0.377 0.875 0.625 CB 0.957 9 residues pruned to eliminate duplicates Z: 7 7.268 1.784 0.812 0.385 0.667 0.500 N 1.556 7 residues pruned to eliminate duplicates Z: 8 9.046 1.845 0.504 0.521 0.857 0.714 CB 1.407 8 residues pruned to eliminate duplicates Z: 8 6.112 1.737 0.698 0.403 0.857 0.714 CB 1.012 8 residues pruned to eliminate duplicates Z: 7 2.097 1.442 -0.017 0.307 0.667 0.333 O 1.123 Z: 6 3.296 1.234 0.875 0.287 0.800 0.200 O 1.012 4 residues pruned to eliminate duplicates Z: 8 5.844 1.508 0.579 0.440 0.857 0.286 N 1.151 8 residues pruned to eliminate duplicates Z: 7 7.464 2.052 0.337 0.299 1.000 0.333 CB 1.390 7 residues pruned to eliminate duplicates Z: 8 4.969 1.971 0.239 0.379 0.857 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 6 8.170 1.932 0.402 0.458 1.000 0.200 CB 1.409 5 residues pruned to eliminate duplicates 6 1.980 1.219 0.614 0.284 0.800 0.000 N 0.717 ? Z: 9 7.632 1.665 0.302 0.583 1.000 0.500 CB 1.149 8 residues pruned to eliminate duplicates Z: 6 5.510 1.671 0.422 0.303 1.000 0.400 CB 1.291 Z: 9 4.505 1.535 0.289 0.526 0.750 0.375 CB 1.046 11 residues pruned to eliminate duplicates Z: 6 2.756 1.523 0.305 0.333 0.800 0.400 CA 0.930 4 residues pruned to eliminate duplicates 6 1.141 1.570 0.234 0.124 0.400 0.000 CB 1.055 ? Z: 6 5.043 1.606 0.290 0.360 1.000 0.600 N 1.265 Z: 6 5.195 1.835 0.507 0.343 0.800 0.600 CB 1.246 Z: 7 4.092 1.578 0.493 0.315 0.833 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 35 18.580 1.970 0.471 0.382 0.853 0.529 CB 1.462 35 residues pruned to eliminate duplicates Z: 28 14.911 1.895 0.319 0.421 0.815 0.556 N 1.531 40 residues pruned to eliminate duplicates 6 1.432 1.642 0.181 0.151 0.400 0.200 CB 1.267 ? Z: 7 4.730 1.593 0.672 0.407 0.667 0.167 O 1.199 Z: 6 5.921 1.658 0.245 0.384 1.000 0.600 CB 1.451 6 residues pruned to eliminate duplicates Z: 13 20.375 2.107 0.620 0.755 1.000 0.917 CB 1.373 13 residues pruned to eliminate duplicates Z: 17 16.021 1.948 0.551 0.500 0.875 0.750 N 1.515 17 residues pruned to eliminate duplicates Z: 17 12.653 2.029 0.347 0.480 0.812 0.750 N 1.453 17 residues pruned to eliminate duplicates Z: 19 18.420 1.984 0.506 0.477 0.889 0.611 N 1.673 19 residues pruned to eliminate duplicates Z: 21 13.910 1.883 0.475 0.515 0.850 0.700 CB 1.297 21 residues pruned to eliminate duplicates Z: 25 19.084 1.920 0.555 0.508 0.875 0.625 N 1.480 25 residues pruned to eliminate duplicates Z: 45 25.003 2.027 0.437 0.518 0.841 0.682 CB 1.512 45 residues pruned to eliminate duplicates Z: 25 19.235 1.930 0.797 0.545 0.875 0.708 CB 1.238 25 residues pruned to eliminate duplicates Z: 26 24.979 2.018 0.661 0.616 0.920 0.680 N 1.451 26 residues pruned to eliminate duplicates Z: 16 16.200 1.867 0.777 0.577 0.867 0.733 N 1.351 16 residues pruned to eliminate duplicates Z: 27 27.054 2.019 0.660 0.654 0.923 0.692 CB 1.486 27 residues pruned to eliminate duplicates Z: 14 20.423 2.017 0.830 0.816 0.923 0.692 CB 1.264 14 residues pruned to eliminate duplicates Z: 14 16.773 1.884 0.942 0.788 0.846 0.769 N 1.167 14 residues pruned to eliminate duplicates Z: 12 19.312 2.015 0.876 0.730 0.909 0.818 CB 1.378 12 residues pruned to eliminate duplicates Z: 29 31.795 2.039 0.723 0.701 0.964 0.821 CB 1.477 29 residues pruned to eliminate duplicates Z: 15 23.230 1.910 0.788 0.865 1.000 0.786 CB 1.332 15 residues pruned to eliminate duplicates Z: 20 29.400 2.014 1.018 0.895 1.000 0.789 CB 1.190 19 residues pruned to eliminate duplicates Z: 19 33.171 2.047 1.072 0.901 1.000 0.833 CB 1.316 19 residues pruned to eliminate duplicates Z: 26 29.126 2.001 0.708 0.616 0.960 0.680 CB 1.590 27 residues pruned to eliminate duplicates Z: 6 7.586 1.532 0.936 0.503 1.000 0.400 N 1.141 Z: 7 3.221 1.326 0.702 0.522 0.833 0.333 N 0.684 Z: 6 5.817 1.688 0.178 0.436 1.000 0.600 N 1.397 Z: 6 2.449 1.505 0.377 0.252 0.800 0.400 N 0.878 Z: 6 3.148 1.553 0.250 0.346 0.800 0.400 CA 1.071 6 residues pruned to eliminate duplicates Z: 11 9.950 1.951 0.378 0.449 1.000 0.700 CB 1.233 11 residues pruned to eliminate duplicates Z: 7 7.259 2.091 0.530 0.548 1.000 0.667 CB 0.884 7 residues pruned to eliminate duplicates Z: 16 16.587 1.901 0.152 0.901 1.000 0.867 CB 1.396 16 residues pruned to eliminate duplicates Z: 17 10.266 1.854 0.101 0.601 0.875 0.625 CB 1.305 17 residues pruned to eliminate duplicates Z: 14 12.459 1.882 0.446 0.638 0.846 0.692 CB 1.319 14 residues pruned to eliminate duplicates Z: 15 12.241 1.826 0.286 0.714 0.929 0.929 CB 1.236 15 residues pruned to eliminate duplicates Z: 20 15.265 1.947 0.258 0.654 0.895 0.579 CB 1.385 20 residues pruned to eliminate duplicates Z: 19 16.806 1.878 0.391 0.666 0.944 0.722 CB 1.376 19 residues pruned to eliminate duplicates Z: 15 19.783 1.978 0.494 0.841 1.000 0.929 CB 1.335 15 residues pruned to eliminate duplicates Z: 19 14.674 1.884 0.422 0.623 0.944 0.778 CB 1.217 19 residues pruned to eliminate duplicates Z: 13 20.639 2.026 0.416 0.909 1.000 0.917 CB 1.474 13 residues pruned to eliminate duplicates Z: 17 18.946 1.914 0.442 0.767 1.000 0.812 CB 1.354 17 residues pruned to eliminate duplicates Z: 10 8.662 2.015 0.053 0.561 0.889 0.444 N 1.442 10 residues pruned to eliminate duplicates Z: 9 8.930 1.927 0.291 0.565 0.875 0.500 CB 1.362 9 residues pruned to eliminate duplicates Z: 10 9.181 1.929 0.402 0.706 0.778 0.667 N 1.207 10 residues pruned to eliminate duplicates Z: 11 16.292 2.001 0.426 0.808 0.900 0.800 CB 1.534 12 residues pruned to eliminate duplicates Z: 13 14.060 1.802 0.446 0.791 0.917 0.833 CB 1.317 13 residues pruned to eliminate duplicates Z: 19 16.769 1.887 0.583 0.671 0.889 0.500 CB 1.271 18 residues pruned to eliminate duplicates Z: 13 11.729 1.834 0.111 0.814 0.917 0.833 N 1.380 13 residues pruned to eliminate duplicates Z: 20 14.977 1.870 0.374 0.733 0.789 0.632 CB 1.374 20 residues pruned to eliminate duplicates Z: 15 12.719 1.813 0.307 0.638 0.929 0.643 CB 1.358 15 residues pruned to eliminate duplicates Z: 15 10.128 1.778 0.491 0.452 1.000 0.500 CB 1.073 5 residues pruned to eliminate duplicates Z: 10 12.257 1.968 0.419 0.713 0.889 0.889 CB 1.357 18 residues pruned to eliminate duplicates Z: 11 11.854 1.907 0.470 0.642 0.900 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 13 7.175 1.735 0.438 0.422 0.917 0.750 CB 0.982 13 residues pruned to eliminate duplicates Z: 10 10.670 2.008 0.242 0.638 0.889 0.667 CB 1.411 10 residues pruned to eliminate duplicates Z: 12 8.945 1.796 0.284 0.551 0.909 0.545 CB 1.224 12 residues pruned to eliminate duplicates Z: 11 11.931 1.906 0.334 0.627 0.900 0.800 CB 1.463 11 residues pruned to eliminate duplicates Z: 9 13.430 1.996 0.534 0.792 0.875 0.875 CB 1.372 9 residues pruned to eliminate duplicates Z: 11 11.630 1.942 0.433 0.697 0.900 0.600 CB 1.227 9 residues pruned to eliminate duplicates Z: 9 9.163 1.946 0.256 0.806 1.000 0.875 CB 1.015 9 residues pruned to eliminate duplicates Z: 9 8.296 1.701 0.479 0.702 0.750 0.625 CB 1.293 Z: 9 10.185 1.834 0.059 0.861 1.000 0.875 CB 1.362 8 residues pruned to eliminate duplicates Z: 11 12.212 1.824 0.483 0.862 1.000 0.600 CB 1.048 9 residues pruned to eliminate duplicates Z: 13 11.106 1.687 0.497 0.781 1.000 0.833 CB 0.991 13 residues pruned to eliminate duplicates Z: 9 6.746 1.820 0.510 0.836 0.750 0.375 CB 0.866 9 residues pruned to eliminate duplicates Z: 10 6.852 1.962 0.261 0.542 0.778 0.556 N 1.139 10 residues pruned to eliminate duplicates Z: 13 11.297 1.812 0.464 0.756 0.917 0.750 CB 1.067 12 residues pruned to eliminate duplicates Z: 12 12.464 1.827 0.414 0.906 1.000 0.818 CB 1.034 12 residues pruned to eliminate duplicates Z: 17 11.592 1.696 0.638 0.697 0.875 0.562 CB 0.996 17 residues pruned to eliminate duplicates Z: 22 11.460 1.895 0.229 0.403 0.810 0.524 CB 1.469 21 residues pruned to eliminate duplicates Z: 8 4.013 1.383 0.449 0.311 0.857 0.429 N 1.089 8 residues pruned to eliminate duplicates Z: 22 12.399 1.982 0.140 0.457 0.905 0.429 CB 1.383 23 residues pruned to eliminate duplicates Z: 9 3.697 1.422 0.599 0.442 0.625 0.500 CB 0.976 9 residues pruned to eliminate duplicates Z: 23 12.522 1.955 0.208 0.482 0.909 0.500 CB 1.267 23 residues pruned to eliminate duplicates Z: 22 17.282 1.855 0.188 0.806 1.000 0.857 CB 1.310 22 residues pruned to eliminate duplicates Z: 33 16.734 2.010 0.143 0.540 0.938 0.562 CB 1.321 37 residues pruned to eliminate duplicates Z: 11 15.975 2.054 0.213 0.870 1.000 0.700 CB 1.480 11 residues pruned to eliminate duplicates Z: 37 16.962 1.928 0.267 0.513 0.889 0.667 CB 1.286 37 residues pruned to eliminate duplicates Z: 12 12.090 1.961 0.249 0.782 0.909 0.636 CB 1.278 12 residues pruned to eliminate duplicates Z: 43 20.067 1.917 0.361 0.527 0.857 0.571 CB 1.348 43 residues pruned to eliminate duplicates Z: 11 21.291 2.060 0.473 0.895 1.000 0.800 CB 1.591 11 residues pruned to eliminate duplicates Z: 36 21.018 1.962 0.379 0.587 0.886 0.600 CB 1.364 36 residues pruned to eliminate duplicates Z: 28 17.166 1.886 0.602 0.613 0.852 0.407 CB 1.153 28 residues pruned to eliminate duplicates Z: 17 15.141 1.942 0.380 0.615 0.875 0.625 CB 1.448 17 residues pruned to eliminate duplicates Z: 16 16.738 1.962 0.429 0.690 1.000 0.467 CB 1.296 16 residues pruned to eliminate duplicates Z: 39 20.204 1.892 0.380 0.535 0.895 0.605 CB 1.355 39 residues pruned to eliminate duplicates Z: 22 16.870 1.890 0.432 0.636 0.952 0.571 CB 1.258 22 residues pruned to eliminate duplicates Z: 40 18.123 1.895 0.304 0.500 0.897 0.513 CB 1.309 40 residues pruned to eliminate duplicates Z: 10 5.197 1.532 0.406 0.488 0.778 0.556 CB 1.046 10 residues pruned to eliminate duplicates Z: 26 21.524 1.827 0.415 0.720 1.000 0.760 CB 1.365 26 residues pruned to eliminate duplicates Z: 6 9.531 1.647 0.433 0.861 1.000 0.800 N 1.328 6 residues pruned to eliminate duplicates Z: 6 10.971 1.643 0.823 0.857 1.000 0.800 CB 1.207 6 residues pruned to eliminate duplicates Z: 20 11.805 1.855 0.460 0.582 0.789 0.632 CB 1.171 20 residues pruned to eliminate duplicates Z: 19 19.475 1.873 0.836 0.664 0.944 0.556 CB 1.214 19 residues pruned to eliminate duplicates Z: 18 10.047 1.830 0.332 0.494 0.882 0.588 CB 1.140 14 residues pruned to eliminate duplicates Z: 10 9.535 2.042 0.095 0.801 0.889 0.778 CB 1.228 10 residues pruned to eliminate duplicates Z: 17 12.874 1.853 0.470 0.611 0.812 0.500 N 1.310 30 residues pruned to eliminate duplicates Z: 10 10.402 1.912 0.116 0.776 0.889 0.667 N 1.433 10 residues pruned to eliminate duplicates Z: 18 7.982 1.818 0.286 0.534 0.824 0.647 CB 0.972 14 residues pruned to eliminate duplicates Z: 9 13.599 1.998 0.497 0.822 0.875 0.875 N 1.390 13 residues pruned to eliminate duplicates Z: 11 6.735 1.881 0.276 0.677 0.800 0.500 CB 0.942 11 residues pruned to eliminate duplicates Z: 13 7.283 1.840 0.213 0.566 0.833 0.500 N 1.061 13 residues pruned to eliminate duplicates Z: 12 6.276 1.868 0.256 0.592 0.727 0.636 CB 1.015 12 residues pruned to eliminate duplicates Z: 14 11.698 1.941 0.352 0.543 1.000 0.538 CB 1.185 9 residues pruned to eliminate duplicates Z: 10 8.479 1.931 0.432 0.767 0.778 0.667 CB 1.037 10 residues pruned to eliminate duplicates Z: 6 2.903 1.653 0.082 0.626 1.000 0.600 CB 0.645 6 residues pruned to eliminate duplicates 7 1.838 1.544 0.096 0.117 1.000 0.667 CB 0.719 ? Z: 10 4.024 1.546 0.177 0.260 1.000 0.556 CB 0.970 4 residues pruned to eliminate duplicates Z: 6 3.199 1.322 1.105 0.231 0.800 0.400 CB 0.879 6 residues pruned to eliminate duplicates Z: 26 15.601 1.967 0.498 0.401 0.800 0.520 CB 1.469 26 residues pruned to eliminate duplicates Z: 46 36.003 2.074 0.631 0.623 0.978 0.556 CB 1.445 46 residues pruned to eliminate duplicates Z: 6 6.449 1.522 0.911 0.433 1.000 1.000 CA 1.063 Z: 6 9.235 2.084 0.512 0.306 1.000 0.600 O 1.625 5 residues pruned to eliminate duplicates Z: 7 5.291 1.600 0.194 0.468 1.000 0.833 CA 1.168 14 residues pruned to eliminate duplicates Z: 11 9.418 2.009 0.288 0.327 0.800 0.400 O 1.738 11 residues pruned to eliminate duplicates Z: 41 25.838 2.042 0.521 0.475 0.950 0.550 CB 1.421 41 residues pruned to eliminate duplicates Z: 39 27.202 2.103 0.505 0.526 0.921 0.605 CB 1.475 39 residues pruned to eliminate duplicates Z: 36 37.375 2.163 0.649 0.593 0.943 0.743 CB 1.718 36 residues pruned to eliminate duplicates Z: 46 23.983 1.981 0.580 0.424 0.911 0.422 CB 1.357 46 residues pruned to eliminate duplicates Z: 34 29.929 2.124 0.651 0.553 0.939 0.667 CB 1.501 34 residues pruned to eliminate duplicates Z: 41 26.505 2.104 0.460 0.530 1.000 0.525 CB 1.325 41 residues pruned to eliminate duplicates Z: 23 20.487 2.110 0.591 0.559 0.864 0.591 CB 1.422 23 residues pruned to eliminate duplicates Z: 35 33.447 2.210 0.570 0.590 0.941 0.618 CB 1.612 35 residues pruned to eliminate duplicates Z: 38 37.920 2.154 0.647 0.640 0.973 0.622 CB 1.585 40 residues pruned to eliminate duplicates Z: 18 14.603 2.040 0.273 0.651 0.824 0.588 CB 1.439 18 residues pruned to eliminate duplicates Z: 43 29.925 2.130 0.445 0.509 0.952 0.571 CB 1.562 43 residues pruned to eliminate duplicates Z: 48 27.944 2.079 0.438 0.556 0.936 0.489 CB 1.380 48 residues pruned to eliminate duplicates Z: 33 35.259 2.246 0.642 0.619 0.938 0.656 CB 1.611 33 residues pruned to eliminate duplicates Z: 27 21.613 2.003 0.741 0.563 0.846 0.500 CB 1.352 27 residues pruned to eliminate duplicates Z: 39 22.173 2.038 0.476 0.472 0.921 0.526 CB 1.335 39 residues pruned to eliminate duplicates Z: 45 31.058 2.103 0.528 0.588 0.932 0.636 CB 1.438 45 residues pruned to eliminate duplicates Z: 42 29.760 2.074 0.621 0.519 0.927 0.512 CB 1.464 42 residues pruned to eliminate duplicates Z: 23 26.024 2.112 0.736 0.603 0.955 0.682 CB 1.437 23 residues pruned to eliminate duplicates Z: 43 32.938 2.136 0.534 0.599 0.905 0.690 CB 1.559 43 residues pruned to eliminate duplicates Z: 44 32.934 2.105 0.578 0.563 0.930 0.651 CB 1.529 43 residues pruned to eliminate duplicates Z: 23 34.110 2.086 0.558 0.879 0.955 0.455 N 1.700 20 residues pruned to eliminate duplicates Z: 21 37.377 2.155 0.666 0.901 1.000 0.800 N 1.662 21 residues pruned to eliminate duplicates Z: 46 30.454 2.087 0.490 0.563 0.956 0.444 CB 1.438 47 residues pruned to eliminate duplicates Z: 13 16.325 1.941 0.416 0.807 0.917 0.833 CB 1.430 13 residues pruned to eliminate duplicates Z: 39 36.795 2.160 0.614 0.627 0.974 0.579 CB 1.561 39 residues pruned to eliminate duplicates Z: 29 24.554 2.041 0.820 0.586 0.786 0.536 CB 1.463 29 residues pruned to eliminate duplicates Z: 29 26.183 2.081 0.588 0.564 0.964 0.500 CB 1.459 29 residues pruned to eliminate duplicates Z: 8 6.546 1.658 0.632 0.508 0.714 0.286 CB 1.269 8 residues pruned to eliminate duplicates Z: 48 35.922 2.109 0.590 0.591 1.000 0.638 CB 1.432 48 residues pruned to eliminate duplicates Z: 40 40.061 2.169 0.678 0.679 0.949 0.667 CB 1.576 40 residues pruned to eliminate duplicates Z: 7 8.306 1.700 0.578 0.531 1.000 0.667 N 1.226 7 residues pruned to eliminate duplicates Z: 8 6.312 1.531 0.518 0.776 0.857 0.714 CB 0.938 6 residues pruned to eliminate duplicates Z: 8 10.244 1.608 0.921 0.839 0.857 0.429 CB 1.092 11 residues pruned to eliminate duplicates Z: 9 5.974 1.803 0.496 0.645 0.625 0.375 CB 1.094 Z: 8 7.130 1.861 0.427 0.573 0.714 0.429 N 1.324 7 residues pruned to eliminate duplicates Z: 6 5.259 1.321 1.045 0.455 1.000 0.800 CB 0.912 363 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 8 E: 6 F: 6 G: 6 H: 6 I: 7 J: 22 K: 6 L: 6 M: 6 N: 9 O: 6 P: 7 Q: 15 R: 7 S: 48 T: 10 U: 31 V: 13 W: 63 X: 48 Y: 8 CC for partial structure against native data = 19.63 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.543, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.697, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.696, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.693, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.691, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.688, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3410 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 697 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 8.063 2.112 -0.078 0.386 0.857 0.429 CB 1.458 B: 6 20.706 2.159 0.937 0.855 1.000 1.000 CB 1.635 C: 8 7.619 1.758 0.915 0.417 0.857 0.429 N 1.087 8 residues pruned to eliminate duplicates D: 9 15.295 2.109 0.642 0.490 1.000 0.375 N 1.577 E: 8 4.675 1.927 0.526 0.354 0.571 0.286 CB 1.231 F: 20 37.218 2.213 0.517 0.909 0.947 0.947 CB 1.906 G: 6 16.177 2.227 0.576 0.626 1.000 1.000 CA 1.830 H: 6 7.891 2.186 0.438 0.544 0.800 0.400 CB 1.344 6 residues pruned to eliminate duplicates I: 11 23.963 2.337 0.495 0.882 1.000 1.000 CB 1.569 J: 18 15.646 1.959 0.246 0.912 1.000 0.882 CB 1.101 K: 14 32.144 2.235 0.525 0.944 1.000 1.000 CB 1.811 14 residues pruned to eliminate duplicates L: 21 31.943 2.093 0.664 0.860 0.900 0.500 CB 1.675 21 residues pruned to eliminate duplicates M: 27 11.201 1.932 0.373 0.279 0.808 0.423 CB 1.316 15 residues pruned to eliminate duplicates N: 18 28.209 1.995 0.812 0.862 1.000 0.882 CB 1.390 12 residues pruned to eliminate duplicates O: 20 27.564 2.155 0.375 0.854 0.947 0.579 CB 1.663 20 residues pruned to eliminate duplicates P: 13 22.240 2.119 0.556 0.909 1.000 1.000 CB 1.382 13 residues pruned to eliminate duplicates Q: 8 7.647 1.970 0.490 0.371 0.857 0.571 CB 1.320 R: 9 9.499 1.848 0.611 0.477 0.875 0.750 CB 1.320 8 residues pruned to eliminate duplicates S: 7 9.744 2.078 0.976 0.616 0.833 0.667 CB 1.042 T: 14 23.348 2.230 0.345 0.852 0.923 0.769 CB 1.729 14 residues pruned to eliminate duplicates U: 14 39.705 2.259 0.960 0.889 1.000 0.615 N 1.791 14 residues pruned to eliminate duplicates V: 16 29.925 2.093 0.530 0.897 1.000 0.933 O 1.727 16 residues pruned to eliminate duplicates W: 23 27.904 1.924 0.588 0.851 0.864 0.545 N 1.669 23 residues pruned to eliminate duplicates X: 32 22.257 2.071 0.496 0.474 0.871 0.516 CB 1.521 22 residues pruned to eliminate duplicates Y: 11 25.350 2.166 0.551 0.865 1.000 0.900 CB 1.748 11 residues pruned to eliminate duplicates Z: 8 15.335 1.962 0.611 0.778 1.000 0.857 CB 1.435 8 residues pruned to eliminate duplicates Z: 21 16.797 1.865 0.331 0.880 1.000 0.850 CB 1.096 18 residues pruned to eliminate duplicates Z: 15 7.148 1.942 0.288 0.880 0.929 0.929 CB 0.596 Z: 10 6.448 1.709 0.510 0.441 0.889 0.556 CB 0.996 10 residues pruned to eliminate duplicates Z: 12 4.754 1.755 0.094 0.326 0.727 0.455 CB 1.243 Z: 20 17.166 1.866 0.449 0.838 1.000 0.684 CB 1.089 20 residues pruned to eliminate duplicates Z: 9 5.383 1.818 0.198 0.295 0.875 0.500 N 1.255 Z: 15 16.684 1.998 0.568 0.883 0.929 0.929 CB 1.108 6 residues pruned to eliminate duplicates Z: 9 6.002 1.902 0.148 0.563 0.875 0.750 CB 1.044 Z: 7 2.774 1.597 0.341 0.290 0.833 0.667 CB 0.803 Z: 29 23.221 1.975 0.387 0.700 0.964 0.786 CB 1.384 24 residues pruned to eliminate duplicates Z: 7 5.771 1.558 0.845 0.483 0.667 0.500 CA 1.251 Z: 20 15.203 1.931 0.582 0.467 0.842 0.632 CB 1.401 20 residues pruned to eliminate duplicates Z: 6 5.518 1.706 0.597 0.685 1.000 1.000 CB 0.765 Z: 7 6.686 1.746 0.917 0.879 0.667 0.667 CB 0.887 7 residues pruned to eliminate duplicates Z: 6 3.648 1.871 0.347 0.235 0.800 0.600 CB 1.101 Z: 23 30.527 2.070 0.444 0.890 1.000 0.727 CB 1.567 23 residues pruned to eliminate duplicates Z: 16 13.696 2.008 0.114 0.921 0.933 0.933 CB 1.192 16 residues pruned to eliminate duplicates Z: 36 18.738 1.991 0.320 0.447 0.886 0.714 CB 1.436 29 residues pruned to eliminate duplicates Z: 10 11.234 1.912 0.396 0.839 0.889 0.889 CB 1.179 Z: 13 24.164 2.197 0.385 0.920 1.000 1.000 CB 1.614 13 residues pruned to eliminate duplicates Z: 8 2.628 1.668 0.266 0.230 0.571 0.286 CB 1.127 Z: 16 21.047 1.986 0.752 0.875 0.933 0.267 CB 1.217 16 residues pruned to eliminate duplicates Z: 9 9.857 1.739 0.713 0.782 1.000 0.625 O 0.913 9 residues pruned to eliminate duplicates Z: 11 9.129 1.846 0.541 0.289 0.900 0.400 CB 1.429 7 residues pruned to eliminate duplicates Z: 6 5.076 1.863 0.464 0.488 0.600 0.600 CB 1.404 Z: 8 6.910 1.878 0.305 0.809 0.857 0.429 N 0.950 Z: 6 4.427 1.818 0.257 0.332 0.800 0.400 N 1.301 Z: 14 24.872 1.886 0.750 0.879 1.000 0.846 CB 1.516 14 residues pruned to eliminate duplicates Z: 8 8.254 1.952 -0.082 0.905 1.000 1.000 CB 1.240 8 residues pruned to eliminate duplicates Z: 10 8.033 1.771 0.365 0.772 0.778 0.556 N 1.120 7 residues pruned to eliminate duplicates Z: 15 12.290 1.745 0.694 0.538 0.786 0.500 CB 1.363 Z: 12 11.379 1.942 0.279 0.735 0.818 0.636 CB 1.368 10 residues pruned to eliminate duplicates Z: 18 23.099 1.896 0.784 0.929 0.941 0.824 CB 1.231 18 residues pruned to eliminate duplicates Z: 13 8.589 1.725 0.616 0.323 0.750 0.500 CB 1.441 Z: 13 8.469 1.686 0.833 0.276 0.750 0.333 O 1.359 13 residues pruned to eliminate duplicates Z: 9 10.237 2.042 0.010 0.826 0.875 0.750 CB 1.513 9 residues pruned to eliminate duplicates Z: 18 8.552 1.885 0.439 0.889 0.941 0.941 CB 0.585 17 residues pruned to eliminate duplicates Z: 8 2.670 1.353 0.496 0.352 0.571 0.429 N 1.024 Z: 14 16.171 1.951 0.384 0.813 1.000 0.692 CB 1.265 14 residues pruned to eliminate duplicates Z: 7 5.978 1.520 0.215 0.589 1.000 0.667 CB 1.213 Z: 20 8.113 1.906 0.160 0.334 0.789 0.474 CB 1.278 13 residues pruned to eliminate duplicates Z: 16 11.178 1.955 0.255 0.416 0.867 0.533 CB 1.482 16 residues pruned to eliminate duplicates Z: 10 3.854 1.696 0.239 0.391 0.667 0.556 CB 1.029 Z: 12 20.178 2.000 1.009 0.891 0.909 0.818 CB 1.198 12 residues pruned to eliminate duplicates Z: 16 7.935 1.903 0.371 0.304 0.733 0.467 CB 1.331 17 residues pruned to eliminate duplicates Z: 10 12.091 1.941 0.371 0.699 0.889 0.444 CB 1.421 10 residues pruned to eliminate duplicates Z: 8 3.981 1.714 -0.139 0.864 1.000 1.000 CB 0.748 Z: 20 28.560 2.046 0.444 0.869 0.947 0.895 CB 1.710 20 residues pruned to eliminate duplicates Z: 16 11.709 1.950 0.460 0.916 0.933 0.933 CB 0.804 17 residues pruned to eliminate duplicates Z: 18 10.569 1.987 0.488 0.713 0.765 0.294 CB 0.935 18 residues pruned to eliminate duplicates Z: 8 11.933 2.083 0.480 0.590 0.857 0.571 N 1.566 8 residues pruned to eliminate duplicates Z: 20 20.165 1.989 0.573 0.883 0.842 0.842 CB 1.270 20 residues pruned to eliminate duplicates Z: 7 3.707 1.562 0.332 0.329 0.667 0.333 CB 1.316 Z: 16 34.518 2.235 0.794 0.837 0.933 0.733 CB 1.781 16 residues pruned to eliminate duplicates Z: 18 16.191 1.854 0.545 0.853 0.882 0.824 CB 1.148 17 residues pruned to eliminate duplicates Z: 8 7.312 1.793 0.239 0.816 1.000 0.714 CB 0.945 8 residues pruned to eliminate duplicates Z: 9 9.797 1.656 0.467 0.496 1.000 0.875 CB 1.432 Z: 7 4.001 1.619 0.411 0.584 0.833 0.667 CB 0.792 Z: 11 5.337 1.691 0.687 0.560 0.500 0.200 N 1.117 11 residues pruned to eliminate duplicates Z: 10 11.115 1.716 0.482 0.861 1.000 0.889 CB 1.070 10 residues pruned to eliminate duplicates Z: 7 3.246 1.708 0.494 0.352 0.500 0.333 O 1.219 Z: 26 12.360 1.968 0.287 0.411 0.880 0.560 CB 1.218 19 residues pruned to eliminate duplicates Z: 9 8.298 1.801 0.354 0.733 0.875 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 23 8.015 1.689 0.518 0.280 0.818 0.455 CB 1.045 25 residues pruned to eliminate duplicates Z: 7 6.328 1.568 0.363 0.736 1.000 0.333 O 0.979 Z: 9 5.358 1.747 0.160 0.452 0.750 0.500 CB 1.309 9 residues pruned to eliminate duplicates 6 0.274 1.657 0.188 0.604 1.000 0.600 CB 0.056 ? Z: 6 4.534 1.548 0.995 0.303 0.800 0.400 CB 1.022 Z: 6 8.396 1.845 0.780 0.620 0.800 0.600 CB 1.276 7 residues pruned to eliminate duplicates Z: 7 7.826 1.699 0.354 0.608 1.000 0.667 CB 1.253 Z: 7 4.021 1.958 0.008 0.601 0.833 0.833 CB 0.906 Z: 10 3.999 1.731 0.223 0.355 0.667 0.444 CB 1.105 8 residues pruned to eliminate duplicates Z: 14 9.345 2.036 0.259 0.355 0.846 0.385 CB 1.398 14 residues pruned to eliminate duplicates Z: 9 13.704 2.173 0.432 0.464 0.875 0.500 N 1.847 9 residues pruned to eliminate duplicates Z: 19 18.833 1.937 0.714 0.888 0.833 0.500 CB 1.156 19 residues pruned to eliminate duplicates 6 1.415 1.599 0.656 0.345 0.600 0.400 CB 0.471 ? Z: 9 4.351 1.725 0.351 0.286 0.625 0.250 CB 1.344 Z: 7 9.211 1.907 0.816 0.503 1.000 0.667 N 1.083 7 residues pruned to eliminate duplicates Z: 16 9.520 1.976 0.310 0.325 0.867 0.467 CB 1.329 15 residues pruned to eliminate duplicates Z: 14 28.859 2.127 0.808 0.879 1.000 0.615 CB 1.510 14 residues pruned to eliminate duplicates Z: 7 4.495 1.533 0.230 0.474 0.833 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 2.592 1.940 0.409 0.843 0.833 0.833 CB 0.346 Z: 14 8.153 1.857 0.269 0.446 0.846 0.692 CB 1.200 14 residues pruned to eliminate duplicates Z: 12 5.907 2.005 0.538 0.436 0.818 0.545 CB 0.755 12 residues pruned to eliminate duplicates Z: 15 17.957 2.005 0.434 0.907 1.000 0.929 CB 1.186 15 residues pruned to eliminate duplicates Z: 21 22.662 1.887 0.581 0.870 1.000 0.750 CB 1.240 21 residues pruned to eliminate duplicates Z: 22 18.993 1.825 0.423 0.894 0.952 0.667 CB 1.202 22 residues pruned to eliminate duplicates Z: 8 5.081 1.762 0.470 0.487 0.857 0.571 CB 0.876 14 residues pruned to eliminate duplicates Z: 10 6.174 1.897 0.050 0.467 0.778 0.444 CB 1.374 10 residues pruned to eliminate duplicates Z: 21 26.830 1.942 0.834 0.892 0.950 0.700 CB 1.274 22 residues pruned to eliminate duplicates Z: 6 2.648 1.260 0.918 0.722 0.800 0.600 N 0.501 Z: 18 12.030 2.039 0.260 0.464 0.882 0.529 CB 1.336 18 residues pruned to eliminate duplicates Z: 8 4.293 1.856 0.508 0.512 1.000 0.714 CB 0.573 8 residues pruned to eliminate duplicates Z: 20 22.381 1.959 0.612 0.880 0.947 0.579 CB 1.244 20 residues pruned to eliminate duplicates Z: 6 4.087 1.711 0.441 0.481 0.600 0.400 CB 1.260 Z: 7 5.473 1.772 0.178 0.737 0.833 0.500 CB 1.038 Z: 11 10.765 1.991 0.056 0.756 0.900 0.600 CB 1.433 11 residues pruned to eliminate duplicates Z: 12 5.699 1.858 0.470 0.273 0.636 0.364 CB 1.279 12 residues pruned to eliminate duplicates Z: 44 25.755 1.984 0.608 0.539 0.884 0.465 CB 1.341 36 residues pruned to eliminate duplicates Z: 19 12.188 2.097 0.230 0.480 0.778 0.500 CB 1.461 19 residues pruned to eliminate duplicates Z: 7 7.673 1.761 0.748 0.825 1.000 0.667 CB 0.768 Z: 15 33.709 2.192 0.593 0.894 1.000 0.857 CB 1.852 15 residues pruned to eliminate duplicates Z: 22 29.478 1.931 0.801 0.908 1.000 0.762 CB 1.314 21 residues pruned to eliminate duplicates Z: 6 7.001 1.678 0.379 0.725 1.000 1.000 O 1.104 Z: 12 5.894 1.484 0.880 0.238 0.818 0.364 CB 1.055 Z: 10 6.060 1.744 -0.066 0.523 0.889 0.556 CB 1.364 12 residues pruned to eliminate duplicates Z: 10 5.061 1.698 0.364 0.356 0.778 0.556 CB 1.094 10 residues pruned to eliminate duplicates Z: 10 10.983 1.943 0.549 0.545 1.000 0.556 N 1.164 Z: 9 4.699 1.695 0.131 0.455 0.750 0.625 CB 1.210 Z: 27 20.137 2.120 0.544 0.500 0.846 0.769 CB 1.426 27 residues pruned to eliminate duplicates Z: 6 2.030 1.590 0.255 0.381 0.400 0.400 N 1.291 6 residues pruned to eliminate duplicates Z: 12 5.241 1.797 0.259 0.274 0.818 0.455 CB 1.104 12 residues pruned to eliminate duplicates Z: 6 2.823 1.502 0.427 0.554 0.800 0.600 CA 0.698 Z: 9 5.940 1.744 0.343 0.712 0.750 0.625 CB 0.986 9 residues pruned to eliminate duplicates Z: 7 3.077 1.731 0.154 0.530 0.833 0.667 CB 0.733 Z: 7 3.361 1.446 0.535 0.694 0.833 0.500 CB 0.621 Z: 6 6.692 1.776 0.617 0.695 1.000 0.800 N 0.872 6 residues pruned to eliminate duplicates Z: 8 6.712 1.829 0.347 0.670 0.714 0.571 CB 1.232 Z: 8 14.502 1.804 0.646 0.688 1.000 0.857 CB 1.553 Z: 15 4.114 1.798 -0.038 0.234 0.786 0.286 CB 1.102 15 residues pruned to eliminate duplicates Z: 6 6.644 2.101 0.159 0.185 1.000 0.600 CB 1.782 6 0.301 1.283 0.765 0.283 0.400 0.400 CB 0.190 ? Z: 9 8.691 1.843 0.711 0.546 0.875 0.750 CB 1.064 9 residues pruned to eliminate duplicates Z: 7 10.114 1.909 0.352 0.736 1.000 0.500 CB 1.294 7 residues pruned to eliminate duplicates Z: 9 5.228 1.759 0.007 0.578 1.000 0.625 CB 0.967 Z: 33 19.098 2.028 0.308 0.439 0.906 0.562 CB 1.497 40 residues pruned to eliminate duplicates Z: 6 5.817 1.857 0.074 0.648 1.000 0.600 CB 1.136 6 residues pruned to eliminate duplicates Z: 6 3.181 1.624 0.374 0.305 0.600 0.400 CA 1.320 Z: 10 7.189 1.686 0.644 0.444 0.667 0.444 CB 1.374 Z: 21 5.585 1.680 0.232 0.187 0.750 0.400 CB 1.171 27 residues pruned to eliminate duplicates Z: 19 16.739 1.822 0.835 0.818 0.889 0.667 CB 1.007 19 residues pruned to eliminate duplicates Z: 6 2.575 1.590 0.580 0.299 0.600 0.600 O 0.956 7 1.713 1.738 -0.015 0.603 0.500 0.333 CB 0.741 ? Z: 21 17.255 1.777 0.513 0.516 0.950 0.600 CB 1.487 21 residues pruned to eliminate duplicates Z: 7 4.754 1.393 1.066 0.423 0.833 0.333 N 0.877 Z: 6 7.482 1.663 0.373 0.648 1.000 0.400 N 1.277 Z: 14 8.803 1.759 0.619 0.855 1.000 0.769 CB 0.633 8 residues pruned to eliminate duplicates Z: 11 14.668 1.834 0.364 0.836 1.000 0.900 CA 1.388 11 residues pruned to eliminate duplicates Z: 18 12.096 1.925 0.138 0.858 1.000 0.882 CB 0.987 18 residues pruned to eliminate duplicates Z: 7 8.512 1.933 0.428 0.663 1.000 0.833 CB 1.083 7 residues pruned to eliminate duplicates Z: 15 7.763 1.772 0.478 0.743 0.857 0.571 CB 0.743 Z: 9 7.028 1.868 0.209 0.499 0.875 0.625 CA 1.259 5 residues pruned to eliminate duplicates Z: 6 3.095 1.545 0.069 0.571 0.800 0.600 O 0.978 Z: 9 4.740 1.536 0.799 0.694 0.875 0.500 CB 0.581 6 residues pruned to eliminate duplicates 6 1.764 1.817 0.196 0.100 0.600 0.200 CB 1.009 ? Z: 8 6.487 1.719 0.368 0.519 0.857 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 4.281 1.809 0.038 0.501 0.800 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 8 11.507 1.781 0.404 0.882 1.000 0.857 O 1.258 8 residues pruned to eliminate duplicates Z: 8 4.474 1.476 0.671 0.396 0.714 0.286 CB 1.072 8 residues pruned to eliminate duplicates Z: 8 3.850 1.754 0.342 0.308 0.857 0.571 CB 0.892 Z: 9 6.092 1.507 1.004 0.418 0.875 0.625 CB 0.888 Z: 6 3.308 1.760 0.277 0.423 0.800 0.800 CB 0.891 7 1.936 1.062 0.653 0.234 0.833 0.500 N 0.737 ? Z: 43 25.806 2.035 0.592 0.500 0.881 0.619 CB 1.395 43 residues pruned to eliminate duplicates Z: 8 4.146 1.768 0.454 0.221 0.714 0.286 CB 1.184 Z: 12 4.700 1.487 0.405 0.393 0.636 0.545 O 1.194 Z: 12 5.181 1.387 0.349 0.495 0.818 0.545 CB 1.026 8 residues pruned to eliminate duplicates Z: 11 8.807 1.902 0.165 0.824 0.900 0.800 CB 1.054 10 residues pruned to eliminate duplicates Z: 9 5.298 1.686 0.719 0.428 0.750 0.375 CB 0.929 Z: 6 2.931 1.744 0.942 0.265 0.400 0.400 N 1.264 Z: 7 2.542 1.394 0.272 0.305 0.667 0.500 CB 1.090 Z: 7 5.291 1.541 0.692 0.517 0.667 0.500 O 1.221 Z: 23 14.370 1.788 0.546 0.432 0.909 0.500 N 1.309 18 residues pruned to eliminate duplicates Z: 8 4.021 1.528 0.311 0.397 0.857 0.429 CB 0.986 6 1.994 1.540 -0.127 0.410 0.800 0.400 N 0.911 ? Z: 7 3.297 1.389 0.265 0.380 0.833 0.333 CB 1.045 Z: 11 10.948 1.762 0.852 0.690 0.900 0.800 CB 0.991 11 residues pruned to eliminate duplicates Z: 15 17.133 1.860 0.877 0.813 0.929 0.786 CB 1.076 15 residues pruned to eliminate duplicates Z: 10 9.403 1.947 0.370 0.654 0.778 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 9 7.752 1.664 0.307 0.558 0.875 0.625 O 1.361 9 residues pruned to eliminate duplicates Z: 6 2.473 1.466 -0.008 0.556 0.600 0.600 O 1.201 Z: 6 4.502 1.678 0.507 0.555 0.800 0.600 N 0.943 Z: 8 2.615 1.467 0.336 0.459 0.857 0.429 CB 0.614 Z: 6 2.314 1.634 0.623 0.284 0.400 0.400 CA 1.244 4 residues pruned to eliminate duplicates Z: 7 2.711 1.793 -0.283 0.277 1.000 0.667 CB 1.109 7 residues pruned to eliminate duplicates Z: 15 8.293 2.101 0.127 0.369 0.786 0.357 CB 1.371 16 residues pruned to eliminate duplicates Z: 7 5.475 1.921 -0.163 0.490 1.000 0.667 N 1.405 7 residues pruned to eliminate duplicates Z: 8 3.300 1.322 0.502 0.495 0.714 0.429 CB 0.883 Z: 11 4.363 1.661 0.114 0.396 0.700 0.500 N 1.188 Z: 10 8.229 1.989 0.306 0.606 0.889 0.889 CB 1.075 10 residues pruned to eliminate duplicates Z: 7 3.835 1.535 0.040 0.487 1.000 0.667 O 0.995 6 -0.904 1.051 0.803 0.598 1.000 0.800 CB-0.194 ? Z: 7 4.442 1.492 0.426 0.482 0.833 0.667 CB 1.042 Z: 12 2.419 1.186 0.714 0.155 0.636 0.364 N 0.861 Z: 8 7.680 1.925 0.869 0.411 0.571 0.429 O 1.550 Z: 6 3.105 1.945 0.483 0.300 0.800 0.600 CB 0.752 Z: 8 6.376 1.825 0.124 0.592 0.857 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 8 3.057 1.474 0.630 0.208 0.857 0.714 CB 0.792 8 residues pruned to eliminate duplicates Z: 6 3.385 1.105 0.431 0.557 1.000 0.800 C 0.906 Z: 7 4.806 1.251 0.785 0.307 1.000 0.500 CB 1.089 Z: 12 5.452 1.557 0.307 0.390 0.818 0.636 CB 1.109 Z: 6 3.854 1.307 0.233 0.454 1.000 0.600 CB 1.121 Z: 6 2.767 1.322 0.725 0.549 1.000 0.600 CB 0.517 Z: 10 4.724 1.664 0.390 0.313 0.889 0.222 CB 0.942 10 residues pruned to eliminate duplicates Z: 7 2.511 1.290 -0.142 0.501 1.000 0.500 CB 0.925 6 1.950 1.581 0.224 0.594 0.600 0.600 CB 0.687 ? Z: 6 7.176 1.520 0.531 0.789 1.000 0.800 CB 1.070 Z: 9 5.631 1.590 0.376 0.763 0.875 0.750 CB 0.824 7 residues pruned to eliminate duplicates Z: 8 4.443 1.374 0.308 0.513 1.000 0.714 CB 0.922 Z: 6 8.387 1.610 0.939 0.859 1.000 1.000 CB 0.885 Z: 6 3.112 1.434 0.151 0.394 0.800 0.400 C 1.178 6 residues pruned to eliminate duplicates Z: 10 4.202 1.346 0.718 0.317 0.667 0.444 CB 1.113 Using tripeptides from previous cycle as seeds Z: 7 11.618 1.941 0.664 0.531 1.000 1.000 CB 1.424 7 residues pruned to eliminate duplicates Z: 8 9.050 1.820 0.474 0.515 0.857 0.714 CB 1.466 8 residues pruned to eliminate duplicates Z: 7 8.334 1.826 0.940 0.538 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 12.324 2.065 0.785 0.494 1.000 0.800 CB 1.504 6 residues pruned to eliminate duplicates Z: 6 6.750 1.887 0.274 0.601 0.800 0.800 N 1.425 6 residues pruned to eliminate duplicates Z: 6 4.829 1.756 0.412 0.642 1.000 0.600 CB 0.763 6 residues pruned to eliminate duplicates Z: 9 6.109 1.918 0.290 0.427 0.875 0.625 CB 1.076 8 residues pruned to eliminate duplicates Z: 7 3.448 1.443 0.340 0.258 1.000 0.167 CA 0.960 7 residues pruned to eliminate duplicates Z: 9 5.582 1.873 0.200 0.482 0.750 0.625 CB 1.193 9 residues pruned to eliminate duplicates 6 0.342 1.577 0.011 0.276 0.800 0.200 CB 0.155 ? Z: 6 2.862 1.292 0.536 0.396 1.000 0.400 N 0.720 Z: 6 4.202 1.701 0.702 0.203 0.800 0.600 CB 1.155 6 residues pruned to eliminate duplicates Z: 11 5.591 2.003 0.377 0.373 0.900 0.500 CB 0.816 11 residues pruned to eliminate duplicates Z: 13 7.659 2.041 0.323 0.457 0.917 0.750 CB 0.934 16 residues pruned to eliminate duplicates 6 1.932 1.199 0.683 0.291 0.800 0.600 N 0.676 ? Z: 6 9.481 1.566 0.931 0.484 1.000 0.200 CB 1.425 9 residues pruned to eliminate duplicates Z: 8 4.310 1.488 0.604 0.411 0.714 0.571 N 1.049 8 residues pruned to eliminate duplicates Z: 8 5.728 1.860 0.494 0.298 0.857 0.571 N 1.140 6 residues pruned to eliminate duplicates Z: 6 5.030 1.465 0.594 0.663 1.000 0.600 CB 0.828 Z: 7 3.360 1.410 0.372 0.677 0.667 0.167 O 0.904 6 residues pruned to eliminate duplicates Z: 6 5.389 1.512 1.023 0.578 1.000 0.400 CB 0.731 6 residues pruned to eliminate duplicates Z: 8 3.189 1.196 0.237 0.543 1.000 0.429 CB 0.782 Z: 7 2.629 1.530 0.435 0.573 0.833 0.667 CB 0.547 Z: 6 2.432 1.306 1.017 0.128 0.800 0.200 N 0.821 Z: 6 2.784 1.459 0.161 0.239 0.800 0.400 CB 1.243 Z: 6 5.450 1.435 0.791 0.608 1.000 0.200 O 0.855 Z: 9 10.429 1.688 0.693 0.624 0.875 0.750 CB 1.312 14 residues pruned to eliminate duplicates Z: 6 5.791 1.607 0.363 0.460 1.000 0.200 O 1.231 6 residues pruned to eliminate duplicates Z: 14 8.034 1.791 -0.046 0.438 0.923 0.385 CB 1.507 10 residues pruned to eliminate duplicates Z: 7 2.185 1.371 0.607 0.334 0.500 0.333 CB 0.971 7 residues pruned to eliminate duplicates Z: 12 5.752 1.824 0.089 0.314 0.727 0.455 CB 1.474 12 residues pruned to eliminate duplicates Z: 13 5.953 1.844 -0.042 0.405 0.917 0.417 CB 1.173 13 residues pruned to eliminate duplicates Z: 13 7.927 1.865 0.456 0.374 0.833 0.583 CB 1.157 7 residues pruned to eliminate duplicates Z: 6 3.429 1.851 0.096 0.336 0.800 0.200 CB 1.131 6 residues pruned to eliminate duplicates Z: 43 17.622 1.911 0.347 0.377 0.833 0.429 CB 1.447 43 residues pruned to eliminate duplicates Z: 16 8.881 2.061 0.211 0.385 0.800 0.333 CB 1.298 27 residues pruned to eliminate duplicates Z: 6 4.402 1.724 0.418 0.239 0.800 0.200 CB 1.363 6 residues pruned to eliminate duplicates Z: 28 19.805 2.028 0.382 0.435 0.889 0.630 CB 1.637 28 residues pruned to eliminate duplicates Z: 33 18.140 2.029 0.344 0.418 0.875 0.531 CB 1.464 33 residues pruned to eliminate duplicates Z: 38 18.625 2.000 0.350 0.437 0.838 0.486 CB 1.445 38 residues pruned to eliminate duplicates Z: 44 18.903 1.960 0.371 0.416 0.814 0.465 CB 1.438 44 residues pruned to eliminate duplicates Z: 34 18.554 2.057 0.385 0.339 0.879 0.394 CB 1.538 34 residues pruned to eliminate duplicates Z: 15 19.680 1.994 0.598 0.538 1.000 0.786 CB 1.591 15 residues pruned to eliminate duplicates Z: 32 15.550 2.042 0.185 0.390 0.839 0.516 CB 1.546 32 residues pruned to eliminate duplicates Z: 20 18.709 2.037 0.463 0.499 0.895 0.632 CB 1.611 44 residues pruned to eliminate duplicates Z: 25 15.911 1.910 0.367 0.516 0.917 0.583 CB 1.334 25 residues pruned to eliminate duplicates Z: 13 15.564 2.035 0.557 0.480 0.917 0.667 CB 1.579 13 residues pruned to eliminate duplicates Z: 18 17.140 1.985 0.499 0.577 1.000 0.824 CB 1.298 18 residues pruned to eliminate duplicates Z: 23 20.707 1.979 0.470 0.526 0.909 0.682 CB 1.627 23 residues pruned to eliminate duplicates Z: 26 24.852 1.965 0.720 0.689 0.920 0.800 CB 1.344 26 residues pruned to eliminate duplicates Z: 23 21.695 2.004 0.622 0.559 0.955 0.727 CB 1.407 23 residues pruned to eliminate duplicates Z: 20 23.321 1.988 0.700 0.700 1.000 0.895 CB 1.319 20 residues pruned to eliminate duplicates Z: 19 21.082 2.082 0.734 0.624 0.944 0.778 CB 1.296 19 residues pruned to eliminate duplicates Z: 23 18.868 1.995 0.486 0.499 0.909 0.636 CB 1.495 23 residues pruned to eliminate duplicates Z: 11 14.095 1.945 0.833 0.719 0.900 0.500 CB 1.140 11 residues pruned to eliminate duplicates Z: 11 18.024 2.056 0.888 0.853 0.900 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 25 29.186 1.997 0.832 0.708 0.958 0.750 CB 1.407 25 residues pruned to eliminate duplicates Z: 27 19.234 1.913 0.611 0.567 0.885 0.577 N 1.297 27 residues pruned to eliminate duplicates Z: 9 16.184 1.996 0.769 0.684 1.000 0.750 CB 1.369 9 residues pruned to eliminate duplicates Z: 23 14.764 1.928 0.455 0.544 0.773 0.364 CB 1.391 23 residues pruned to eliminate duplicates Z: 17 21.989 1.921 0.817 0.788 0.938 0.625 CB 1.304 17 residues pruned to eliminate duplicates Z: 16 18.065 1.968 0.644 0.783 0.933 0.733 CB 1.204 16 residues pruned to eliminate duplicates Z: 11 11.664 1.867 0.828 0.549 0.800 0.400 CB 1.288 11 residues pruned to eliminate duplicates Z: 9 11.886 2.117 0.536 0.572 0.875 0.500 CB 1.377 9 residues pruned to eliminate duplicates Z: 6 11.825 2.031 0.888 0.626 1.000 0.800 CA 1.225 6 residues pruned to eliminate duplicates Z: 10 13.634 2.020 0.682 0.582 1.000 0.778 CB 1.236 11 residues pruned to eliminate duplicates Z: 12 23.405 2.233 0.393 0.897 1.000 0.909 CB 1.624 11 residues pruned to eliminate duplicates Z: 13 24.906 2.183 0.521 0.878 1.000 0.917 CB 1.572 13 residues pruned to eliminate duplicates Z: 15 20.466 2.160 0.467 0.669 0.929 0.643 CB 1.591 15 residues pruned to eliminate duplicates Z: 14 22.202 2.180 0.722 0.747 0.923 0.846 CA 1.425 14 residues pruned to eliminate duplicates Z: 15 20.994 2.113 0.535 0.676 0.929 0.643 CB 1.584 15 residues pruned to eliminate duplicates Z: 16 22.144 2.101 0.554 0.782 1.000 0.867 CB 1.366 16 residues pruned to eliminate duplicates Z: 13 20.959 2.216 0.512 0.837 0.833 0.750 CB 1.620 13 residues pruned to eliminate duplicates Z: 14 25.456 2.210 0.486 0.821 1.000 0.846 CB 1.628 14 residues pruned to eliminate duplicates Z: 8 6.217 1.926 0.500 0.422 0.714 0.571 CB 1.235 Z: 15 22.082 2.115 0.339 0.903 1.000 0.857 CB 1.486 23 residues pruned to eliminate duplicates Z: 11 9.006 1.970 0.517 0.681 0.600 0.600 CB 1.345 Z: 10 18.087 1.973 0.503 0.877 1.000 0.889 CB 1.477 21 residues pruned to eliminate duplicates Z: 15 14.772 2.033 0.524 0.618 0.929 0.786 CB 1.228 15 residues pruned to eliminate duplicates Z: 14 15.687 2.041 0.595 0.634 0.769 0.615 CB 1.532 14 residues pruned to eliminate duplicates Z: 16 14.731 1.923 0.739 0.630 0.867 0.467 CB 1.162 16 residues pruned to eliminate duplicates Z: 12 17.512 1.900 0.626 0.750 0.909 0.636 N 1.504 12 residues pruned to eliminate duplicates Z: 10 2.951 1.561 0.599 0.178 0.889 0.444 CB 0.654 5 residues pruned to eliminate duplicates Z: 7 7.165 1.921 0.320 0.618 1.000 0.833 CB 1.032 6 residues pruned to eliminate duplicates Z: 10 8.687 1.681 0.174 0.678 1.000 0.778 CB 1.246 10 residues pruned to eliminate duplicates Z: 7 9.663 1.978 0.262 0.703 1.000 0.833 CB 1.314 8 residues pruned to eliminate duplicates Z: 6 6.758 1.899 0.190 0.754 1.000 0.400 CB 1.066 5 residues pruned to eliminate duplicates Z: 7 10.786 2.007 0.272 0.767 1.000 1.000 CB 1.362 7 residues pruned to eliminate duplicates Z: 9 12.534 1.886 0.776 0.659 0.875 0.750 CB 1.304 9 residues pruned to eliminate duplicates Z: 7 11.170 2.009 0.441 0.861 1.000 1.000 CB 1.157 7 residues pruned to eliminate duplicates Z: 9 8.383 1.867 0.337 0.663 0.875 0.750 N 1.167 9 residues pruned to eliminate duplicates Z: 13 8.204 1.754 0.691 0.424 0.750 0.500 N 1.153 8 residues pruned to eliminate duplicates Z: 7 9.130 1.855 0.232 0.854 1.000 0.667 O 1.205 Z: 10 15.372 1.718 0.546 0.861 1.000 0.778 CB 1.417 7 residues pruned to eliminate duplicates Z: 10 14.152 1.877 0.307 0.860 1.000 0.667 CB 1.414 18 residues pruned to eliminate duplicates Z: 11 14.836 1.747 0.542 0.860 1.000 0.700 CB 1.280 13 residues pruned to eliminate duplicates Z: 10 11.120 1.766 0.371 0.881 1.000 0.778 CB 1.108 10 residues pruned to eliminate duplicates Z: 12 10.518 1.896 0.308 0.646 0.909 0.636 CB 1.227 12 residues pruned to eliminate duplicates Z: 10 11.524 1.860 0.253 0.904 1.000 0.667 N 1.174 10 residues pruned to eliminate duplicates Z: 12 16.804 1.881 0.724 0.738 1.000 0.727 N 1.261 18 residues pruned to eliminate duplicates Z: 12 17.558 1.929 0.475 0.886 1.000 0.727 CB 1.343 12 residues pruned to eliminate duplicates Z: 13 9.802 1.735 0.273 0.702 0.917 0.750 CB 1.163 13 residues pruned to eliminate duplicates Z: 12 7.598 1.974 0.111 0.346 0.909 0.364 CB 1.358 13 residues pruned to eliminate duplicates Z: 6 5.880 1.851 0.667 0.317 0.800 0.400 CB 1.304 6 residues pruned to eliminate duplicates Z: 26 11.112 1.937 0.184 0.375 0.880 0.320 CB 1.259 26 residues pruned to eliminate duplicates Z: 38 15.630 1.900 0.286 0.533 0.946 0.649 CB 1.077 45 residues pruned to eliminate duplicates Z: 6 5.380 1.545 0.265 0.474 1.000 0.600 O 1.264 6 residues pruned to eliminate duplicates Z: 21 9.686 1.960 0.102 0.385 0.900 0.400 CB 1.259 21 residues pruned to eliminate duplicates Z: 20 10.056 1.906 0.238 0.368 0.842 0.526 CB 1.338 20 residues pruned to eliminate duplicates Z: 19 11.211 1.979 0.198 0.406 0.944 0.500 CB 1.302 19 residues pruned to eliminate duplicates Z: 13 11.199 1.965 0.068 0.686 1.000 0.833 CB 1.298 13 residues pruned to eliminate duplicates Z: 21 11.057 1.937 -0.003 0.691 1.000 0.850 CB 1.075 21 residues pruned to eliminate duplicates Z: 23 13.601 1.820 0.300 0.695 0.909 0.636 CB 1.129 23 residues pruned to eliminate duplicates Z: 23 12.345 1.935 0.176 0.654 0.909 0.727 CB 1.102 23 residues pruned to eliminate duplicates Z: 37 16.893 2.006 0.110 0.594 0.944 0.694 CB 1.225 37 residues pruned to eliminate duplicates Z: 17 18.696 1.901 0.480 0.909 1.000 1.000 CB 1.179 17 residues pruned to eliminate duplicates Z: 28 16.312 1.911 0.418 0.701 0.815 0.667 CB 1.184 28 residues pruned to eliminate duplicates Z: 16 15.221 1.931 0.600 0.780 0.867 0.733 CB 1.147 16 residues pruned to eliminate duplicates Z: 21 15.899 1.972 0.371 0.685 0.950 0.800 CB 1.168 21 residues pruned to eliminate duplicates Z: 17 19.091 1.957 0.550 0.718 0.938 0.750 CB 1.377 17 residues pruned to eliminate duplicates Z: 20 13.431 1.920 0.434 0.727 0.789 0.632 CB 1.155 20 residues pruned to eliminate duplicates Z: 37 18.048 1.971 0.344 0.522 0.833 0.583 CB 1.333 37 residues pruned to eliminate duplicates Z: 17 16.471 1.984 0.669 0.806 0.812 0.562 CB 1.172 17 residues pruned to eliminate duplicates Z: 30 20.851 1.886 0.481 0.700 0.931 0.862 CB 1.240 30 residues pruned to eliminate duplicates Z: 20 18.384 1.928 0.561 0.767 0.947 0.632 CB 1.167 20 residues pruned to eliminate duplicates Z: 19 16.160 1.936 0.397 0.824 0.889 0.778 CB 1.197 19 residues pruned to eliminate duplicates Z: 16 14.247 1.959 0.611 0.759 0.800 0.667 CB 1.157 16 residues pruned to eliminate duplicates Z: 31 20.878 1.930 0.523 0.679 0.933 0.733 CB 1.178 31 residues pruned to eliminate duplicates Z: 45 22.373 1.911 0.463 0.669 0.864 0.727 CB 1.194 43 residues pruned to eliminate duplicates Z: 13 10.674 1.860 0.389 0.559 0.750 0.583 CB 1.501 13 residues pruned to eliminate duplicates Z: 20 9.578 1.847 0.140 0.487 0.789 0.526 CB 1.338 20 residues pruned to eliminate duplicates Z: 12 11.298 1.978 0.107 0.745 0.909 0.727 CB 1.374 12 residues pruned to eliminate duplicates Z: 16 11.125 1.798 0.354 0.537 0.933 0.600 CB 1.219 16 residues pruned to eliminate duplicates Z: 15 8.922 1.838 0.342 0.539 0.786 0.571 CB 1.185 15 residues pruned to eliminate duplicates Z: 8 8.751 2.045 0.162 0.770 0.857 0.857 CB 1.279 8 residues pruned to eliminate duplicates Z: 13 9.920 1.989 0.137 0.540 0.917 0.667 CB 1.328 13 residues pruned to eliminate duplicates Z: 9 11.226 1.990 0.443 0.698 0.875 0.625 N 1.319 9 residues pruned to eliminate duplicates Z: 13 9.606 1.859 0.326 0.625 0.750 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 10 7.270 1.987 0.227 0.602 0.889 0.444 CB 1.015 10 residues pruned to eliminate duplicates Z: 17 10.646 1.848 0.291 0.589 0.875 0.500 CB 1.171 17 residues pruned to eliminate duplicates Z: 50 21.882 1.928 0.477 0.547 0.837 0.673 CB 1.253 50 residues pruned to eliminate duplicates Z: 14 9.789 1.948 0.274 0.610 0.846 0.615 CB 1.165 14 residues pruned to eliminate duplicates Z: 14 10.519 1.998 0.228 0.563 1.000 0.615 CB 1.118 14 residues pruned to eliminate duplicates 8 1.964 1.552 0.143 0.442 0.857 0.571 CB 0.518 ? Z: 19 8.971 1.854 0.174 0.566 0.833 0.556 CB 1.094 19 residues pruned to eliminate duplicates Z: 9 5.656 1.777 0.123 0.332 1.000 0.750 CB 1.205 Z: 6 4.408 1.581 0.501 0.277 1.000 0.200 CB 1.069 Z: 6 4.890 1.922 0.328 0.262 1.000 0.600 CA 1.124 6 residues pruned to eliminate duplicates Z: 34 24.484 2.147 0.464 0.476 0.909 0.545 CB 1.528 40 residues pruned to eliminate duplicates Z: 34 28.263 2.157 0.513 0.580 0.909 0.576 CB 1.536 34 residues pruned to eliminate duplicates Z: 30 25.933 2.200 0.569 0.532 0.897 0.552 CB 1.508 30 residues pruned to eliminate duplicates Z: 31 23.770 2.163 0.568 0.487 0.900 0.500 CB 1.441 31 residues pruned to eliminate duplicates Z: 30 22.601 2.154 0.584 0.567 0.862 0.483 CB 1.337 30 residues pruned to eliminate duplicates Z: 33 29.466 2.168 0.667 0.542 0.875 0.500 CB 1.580 33 residues pruned to eliminate duplicates Z: 38 21.053 2.042 0.569 0.488 0.811 0.514 CB 1.349 38 residues pruned to eliminate duplicates Z: 36 28.893 2.121 0.508 0.552 0.943 0.543 CB 1.540 36 residues pruned to eliminate duplicates Z: 33 23.469 2.153 0.475 0.527 0.906 0.469 CB 1.404 33 residues pruned to eliminate duplicates Z: 30 21.997 2.055 0.491 0.554 0.828 0.414 CB 1.528 30 residues pruned to eliminate duplicates Z: 20 23.334 2.196 0.558 0.615 0.947 0.474 CB 1.481 20 residues pruned to eliminate duplicates Z: 44 20.415 2.061 0.476 0.403 0.837 0.442 CB 1.353 44 residues pruned to eliminate duplicates Z: 31 27.915 2.134 0.614 0.630 0.867 0.600 CB 1.511 31 residues pruned to eliminate duplicates Z: 36 17.707 2.115 0.392 0.424 0.800 0.514 CB 1.376 36 residues pruned to eliminate duplicates Z: 31 25.424 2.189 0.585 0.564 0.867 0.533 CB 1.451 31 residues pruned to eliminate duplicates Z: 37 22.455 2.029 0.616 0.475 0.861 0.500 CB 1.359 37 residues pruned to eliminate duplicates Z: 31 20.517 2.104 0.574 0.472 0.800 0.400 CB 1.455 31 residues pruned to eliminate duplicates Z: 29 30.284 2.180 0.679 0.669 0.857 0.607 CB 1.561 29 residues pruned to eliminate duplicates Z: 21 25.404 2.239 0.734 0.673 0.900 0.500 CB 1.386 21 residues pruned to eliminate duplicates Z: 30 26.514 2.179 0.619 0.527 0.897 0.483 CB 1.516 30 residues pruned to eliminate duplicates Z: 43 24.383 2.005 0.632 0.508 0.857 0.500 CB 1.332 43 residues pruned to eliminate duplicates Z: 37 31.639 2.159 0.572 0.559 0.917 0.528 CB 1.601 37 residues pruned to eliminate duplicates Z: 25 24.531 2.073 0.556 0.623 0.875 0.458 CB 1.580 25 residues pruned to eliminate duplicates Z: 40 34.026 2.131 0.629 0.616 0.949 0.410 CB 1.483 40 residues pruned to eliminate duplicates Z: 38 41.065 2.200 0.709 0.666 0.973 0.514 CB 1.583 37 residues pruned to eliminate duplicates Z: 23 34.982 2.107 0.599 0.865 0.955 0.500 CB 1.699 23 residues pruned to eliminate duplicates Z: 34 29.797 2.207 0.571 0.547 0.879 0.697 CB 1.626 34 residues pruned to eliminate duplicates Z: 10 12.613 1.933 0.588 0.665 0.778 0.333 N 1.511 10 residues pruned to eliminate duplicates Z: 12 14.036 2.050 0.341 0.633 0.909 0.364 CB 1.494 12 residues pruned to eliminate duplicates Z: 13 12.947 2.013 0.505 0.643 0.833 0.667 N 1.295 13 residues pruned to eliminate duplicates Z: 12 20.062 2.126 0.594 0.858 0.818 0.727 N 1.607 12 residues pruned to eliminate duplicates Z: 12 16.632 2.027 0.345 0.786 0.909 0.455 N 1.573 11 residues pruned to eliminate duplicates Z: 22 28.591 2.152 0.635 0.869 0.810 0.476 CB 1.600 22 residues pruned to eliminate duplicates Z: 9 8.941 1.812 0.608 0.709 0.750 0.625 CB 1.196 21 residues pruned to eliminate duplicates Z: 8 9.201 1.761 1.022 0.847 0.857 0.714 CB 0.846 8 residues pruned to eliminate duplicates Z: 9 6.907 1.715 0.916 0.683 0.750 0.250 CB 0.838 9 residues pruned to eliminate duplicates 336 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 6 E: 10 F: 8 G: 6 H: 8 I: 19 J: 7 K: 8 L: 6 M: 15 N: 13 O: 49 P: 10 Q: 23 R: 13 S: 54 T: 53 U: 8 CC for partial structure against native data = 18.25 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.646, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.716 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.683, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.682, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3407 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 681 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 11.562 2.189 0.085 0.405 0.923 0.462 CB 1.617 B: 16 33.885 2.264 0.697 0.848 0.933 0.733 CB 1.811 C: 12 24.850 2.238 0.690 0.876 0.909 0.818 CB 1.584 12 residues pruned to eliminate duplicates D: 19 24.764 2.091 0.375 0.935 1.000 0.944 CB 1.415 E: 18 21.540 2.082 0.258 0.904 1.000 0.941 CB 1.420 18 residues pruned to eliminate duplicates F: 8 10.806 1.946 0.475 0.472 0.857 0.571 CB 1.708 G: 33 20.612 2.193 0.552 0.458 0.812 0.562 CB 1.374 15 residues pruned to eliminate duplicates H: 10 2.956 1.467 0.801 0.304 0.556 0.222 CB 0.835 I: 18 21.608 2.156 0.420 0.766 0.824 0.471 CB 1.642 16 residues pruned to eliminate duplicates J: 13 7.180 1.912 0.035 0.497 0.917 0.583 CB 1.146 K: 15 32.917 2.258 0.804 0.855 0.857 0.714 CB 1.860 19 residues pruned to eliminate duplicates L: 8 11.177 2.093 0.333 0.600 0.857 0.571 CB 1.605 M: 28 11.714 1.935 0.225 0.340 0.778 0.481 CB 1.456 14 residues pruned to eliminate duplicates N: 8 8.642 2.096 0.648 0.733 1.000 0.714 CB 0.767 O: 6 2.979 1.726 0.223 0.281 0.600 0.200 O 1.347 P: 12 28.035 2.212 0.790 0.871 0.909 0.545 CB 1.713 12 residues pruned to eliminate duplicates Q: 6 10.358 2.144 0.623 0.658 0.800 0.800 CB 1.437 R: 21 35.917 2.144 0.710 0.885 0.950 0.650 CB 1.664 22 residues pruned to eliminate duplicates S: 21 9.261 1.847 0.531 0.314 0.800 0.500 CB 1.125 T: 13 12.139 1.898 0.354 0.895 1.000 0.917 CB 0.977 U: 18 21.474 2.061 0.767 0.765 0.765 0.471 N 1.478 18 residues pruned to eliminate duplicates V: 16 27.384 2.182 0.613 0.918 1.000 0.933 CB 1.416 16 residues pruned to eliminate duplicates W: 9 6.713 1.802 0.640 0.430 0.750 0.500 CB 1.151 X: 15 9.338 1.959 0.166 0.378 0.857 0.429 CB 1.453 15 residues pruned to eliminate duplicates Y: 19 28.254 2.170 0.435 0.879 1.000 0.778 CB 1.550 19 residues pruned to eliminate duplicates Z: 6 5.112 1.480 0.636 0.502 0.800 0.600 N 1.178 Z: 23 35.837 2.166 0.621 0.847 0.955 0.682 CB 1.693 22 residues pruned to eliminate duplicates Z: 9 10.555 1.958 0.430 0.807 0.875 0.625 CB 1.165 Z: 10 14.436 1.984 0.623 0.779 0.889 0.556 CB 1.315 9 residues pruned to eliminate duplicates Z: 10 14.227 1.866 0.412 0.867 1.000 0.778 CB 1.316 Z: 9 5.607 1.876 0.389 0.402 0.750 0.375 CB 1.124 Z: 17 28.211 2.149 0.619 0.897 1.000 0.875 CB 1.451 18 residues pruned to eliminate duplicates Z: 20 12.244 1.988 0.268 0.396 0.895 0.526 CB 1.390 9 residues pruned to eliminate duplicates Z: 8 6.228 1.863 0.120 0.567 0.857 0.286 CB 1.233 7 residues pruned to eliminate duplicates Z: 8 7.624 1.665 0.723 0.472 0.857 0.571 CB 1.205 Z: 9 9.707 1.599 0.670 0.659 0.875 0.750 O 1.267 Z: 8 4.905 1.800 0.196 0.316 0.714 0.286 CB 1.477 8 residues pruned to eliminate duplicates Z: 9 5.713 1.741 0.148 0.453 0.875 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 8 6.213 1.912 0.471 0.641 0.857 0.857 CB 0.853 Z: 26 18.624 2.118 0.475 0.511 0.800 0.480 CB 1.474 26 residues pruned to eliminate duplicates Z: 13 29.137 2.217 0.617 0.894 1.000 0.583 CB 1.683 13 residues pruned to eliminate duplicates Z: 40 24.123 1.999 0.423 0.485 0.923 0.692 CB 1.494 35 residues pruned to eliminate duplicates Z: 19 25.656 2.074 0.582 0.844 0.944 0.778 CB 1.452 19 residues pruned to eliminate duplicates Z: 10 11.123 1.861 0.349 0.757 0.889 0.778 CB 1.322 8 residues pruned to eliminate duplicates Z: 7 6.283 1.814 0.715 0.306 0.667 0.500 N 1.535 Z: 7 7.260 1.669 0.543 0.594 0.833 0.667 CB 1.261 11 residues pruned to eliminate duplicates Z: 6 2.206 1.641 0.610 0.307 0.600 0.400 CB 0.771 Z: 11 8.759 1.938 0.527 0.759 1.000 0.600 CB 0.743 Z: 6 3.011 1.796 0.157 0.513 1.000 0.200 CB 0.639 6 residues pruned to eliminate duplicates Z: 6 8.699 1.695 0.715 0.706 1.000 0.400 CB 1.110 Z: 15 14.884 1.896 0.328 0.815 0.929 0.714 CB 1.294 11 residues pruned to eliminate duplicates Z: 21 30.011 1.929 0.872 0.916 1.000 0.700 CB 1.313 10 residues pruned to eliminate duplicates Z: 13 7.897 1.849 0.110 0.531 0.833 0.750 CB 1.292 Z: 6 6.216 1.851 0.194 0.527 1.000 0.600 CB 1.224 Z: 15 9.099 2.116 0.086 0.390 0.857 0.571 CB 1.387 15 residues pruned to eliminate duplicates Z: 34 18.531 2.103 0.205 0.356 0.909 0.515 CB 1.636 34 residues pruned to eliminate duplicates Z: 8 12.162 2.098 0.535 0.537 0.857 0.571 CA 1.605 8 residues pruned to eliminate duplicates Z: 17 27.253 2.155 0.633 0.875 1.000 0.750 CB 1.409 17 residues pruned to eliminate duplicates Z: 17 17.782 1.915 0.754 0.863 0.938 0.812 CB 1.036 16 residues pruned to eliminate duplicates Z: 8 7.652 1.973 0.232 0.537 0.857 0.571 CB 1.339 8 residues pruned to eliminate duplicates Z: 22 37.625 2.163 0.759 0.887 0.952 0.810 CB 1.634 40 residues pruned to eliminate duplicates Z: 11 8.385 1.898 0.610 0.255 0.900 0.400 CB 1.277 11 residues pruned to eliminate duplicates 6 0.862 1.525 0.199 0.292 0.600 0.400 CB 0.444 ? Z: 9 7.762 1.632 0.594 0.435 0.875 0.625 N 1.290 Z: 7 8.116 1.959 0.365 0.624 1.000 0.500 CB 1.103 Z: 6 5.346 1.716 0.651 0.809 1.000 0.600 CB 0.644 Z: 11 5.510 1.836 0.287 0.301 0.800 0.400 CB 1.151 Z: 7 5.834 2.034 0.298 0.745 1.000 0.667 CB 0.725 9 residues pruned to eliminate duplicates Z: 6 10.096 2.070 0.666 0.725 1.000 0.600 CB 1.069 6 residues pruned to eliminate duplicates Z: 7 4.623 1.715 0.317 0.869 1.000 0.667 CB 0.610 6 residues pruned to eliminate duplicates Z: 11 9.616 1.994 0.181 0.810 0.900 0.900 CB 1.095 11 residues pruned to eliminate duplicates Z: 20 9.874 2.024 0.208 0.402 0.895 0.474 CB 1.148 17 residues pruned to eliminate duplicates Z: 13 17.361 2.040 0.448 0.775 0.833 0.583 O 1.597 13 residues pruned to eliminate duplicates Z: 10 7.078 2.164 0.467 0.804 1.000 0.778 CB 0.570 9 residues pruned to eliminate duplicates Z: 12 10.387 1.755 0.586 0.829 0.727 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 12 22.564 1.994 0.798 0.874 1.000 0.909 CB 1.380 12 residues pruned to eliminate duplicates Z: 11 9.032 2.045 0.324 0.799 1.000 0.600 CB 0.812 10 residues pruned to eliminate duplicates Z: 8 4.510 2.038 -0.101 0.365 1.000 0.714 CB 1.076 Z: 8 4.462 1.564 0.673 0.291 0.857 0.571 CB 0.950 8 residues pruned to eliminate duplicates Z: 25 17.447 2.036 0.412 0.483 0.917 0.542 CB 1.374 21 residues pruned to eliminate duplicates Z: 35 27.190 2.120 0.523 0.508 0.882 0.618 CB 1.624 24 residues pruned to eliminate duplicates Z: 8 3.872 1.922 -0.025 0.784 1.000 0.714 CB 0.609 Z: 11 11.744 1.997 0.446 0.849 0.900 0.600 CB 1.059 11 residues pruned to eliminate duplicates Z: 22 18.944 1.954 0.369 0.766 0.952 0.524 CB 1.282 22 residues pruned to eliminate duplicates Z: 11 10.688 2.026 0.079 0.526 1.000 0.400 CB 1.507 11 residues pruned to eliminate duplicates Z: 12 12.597 1.791 0.535 0.778 0.818 0.455 CB 1.321 12 residues pruned to eliminate duplicates Z: 8 5.024 1.593 0.213 0.445 1.000 0.429 N 1.040 Z: 7 7.296 1.649 0.777 0.574 0.833 0.667 N 1.136 Z: 9 6.070 2.101 1.144 0.849 1.000 0.750 CB 0.353 Z: 11 12.856 2.092 0.267 0.852 1.000 1.000 CB 1.134 11 residues pruned to eliminate duplicates Z: 6 2.547 1.663 0.165 0.284 0.800 0.600 CB 0.937 Z: 9 7.113 1.815 0.339 0.492 0.750 0.500 CB 1.391 7 residues pruned to eliminate duplicates Z: 6 10.980 1.847 0.675 0.684 1.000 1.000 CB 1.341 Z: 8 4.877 1.864 0.080 0.417 0.857 0.429 CB 1.165 Z: 9 5.786 1.905 0.144 0.485 1.000 0.750 CB 0.953 4 residues pruned to eliminate duplicates Z: 14 7.827 1.874 0.189 0.326 0.846 0.462 CB 1.395 14 residues pruned to eliminate duplicates Z: 11 9.483 1.852 0.136 0.847 1.000 0.700 CB 1.058 14 residues pruned to eliminate duplicates Z: 7 5.947 1.975 0.303 0.773 1.000 0.833 CB 0.741 7 residues pruned to eliminate duplicates Z: 23 21.867 2.215 0.681 0.541 0.818 0.455 CB 1.470 23 residues pruned to eliminate duplicates Z: 21 13.201 2.134 0.184 0.394 0.850 0.450 CB 1.537 21 residues pruned to eliminate duplicates Z: 28 12.679 1.970 0.497 0.349 0.889 0.407 CB 1.097 28 residues pruned to eliminate duplicates Z: 25 18.360 2.152 0.388 0.455 0.917 0.625 CB 1.433 35 residues pruned to eliminate duplicates Z: 8 3.815 1.769 0.421 0.395 0.714 0.429 CB 0.897 Z: 13 17.479 1.995 0.644 0.815 0.917 0.667 N 1.276 13 residues pruned to eliminate duplicates Z: 10 11.182 1.899 0.325 0.854 0.889 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 13 5.937 1.466 0.365 0.430 0.917 0.250 CB 1.004 Z: 11 6.952 1.566 0.497 0.335 0.900 0.600 CB 1.248 5 residues pruned to eliminate duplicates Z: 8 7.752 1.818 0.866 0.620 0.857 0.571 CB 0.899 8 residues pruned to eliminate duplicates Z: 9 6.581 1.613 0.416 0.383 0.875 0.375 CB 1.319 7 1.602 1.489 0.228 0.673 0.667 0.500 CB 0.457 ? Z: 16 9.860 1.964 0.340 0.299 0.867 0.467 CB 1.397 16 residues pruned to eliminate duplicates Z: 13 4.304 1.698 0.431 0.332 0.833 0.333 CB 0.738 10 residues pruned to eliminate duplicates Z: 10 15.935 1.705 0.717 0.793 1.000 0.778 CB 1.403 9 residues pruned to eliminate duplicates Z: 7 7.307 1.562 1.228 0.556 0.667 0.667 CB 1.217 8 residues pruned to eliminate duplicates Z: 11 8.021 1.729 0.651 0.880 1.000 0.900 CB 0.644 10 residues pruned to eliminate duplicates Z: 11 6.361 1.682 0.049 0.792 0.900 0.600 N 0.981 8 residues pruned to eliminate duplicates 6 1.855 1.335 0.270 0.241 0.600 0.200 N 1.100 ? Z: 6 2.678 1.635 -0.021 0.351 0.800 0.400 CB 1.098 Z: 7 4.095 1.462 0.415 0.609 0.833 0.833 CB 0.874 Z: 16 11.274 2.058 0.230 0.381 0.867 0.400 CB 1.506 16 residues pruned to eliminate duplicates Z: 6 2.141 1.138 0.927 0.497 0.800 0.600 N 0.548 Z: 11 12.509 1.803 0.496 0.806 0.900 0.800 CB 1.248 11 residues pruned to eliminate duplicates Z: 8 2.953 1.499 0.073 0.312 0.857 0.571 CB 0.998 Z: 12 5.599 1.903 0.256 0.304 0.636 0.455 CB 1.381 13 residues pruned to eliminate duplicates Z: 12 4.075 1.722 0.608 0.197 0.636 0.273 CB 1.001 Z: 9 5.436 1.846 0.193 0.446 0.875 0.375 CB 1.055 9 residues pruned to eliminate duplicates Z: 6 6.906 1.582 0.583 0.868 1.000 0.800 CB 0.902 14 residues pruned to eliminate duplicates Z: 13 14.411 1.871 0.863 0.842 0.917 0.750 CB 0.970 13 residues pruned to eliminate duplicates Z: 14 20.117 2.115 0.490 0.636 0.923 0.769 CB 1.688 14 residues pruned to eliminate duplicates 6 1.222 2.029 -0.040 0.144 0.400 0.200 CB 1.089 ? Z: 6 2.616 1.489 0.404 0.299 0.600 0.400 N 1.168 Z: 11 15.638 1.918 0.797 0.832 1.000 0.800 CB 1.077 11 residues pruned to eliminate duplicates Z: 7 4.377 1.116 0.972 0.725 1.000 1.000 O 0.663 Z: 6 3.826 1.488 0.849 0.361 0.600 0.400 O 1.203 Z: 6 4.288 1.856 0.239 0.522 0.800 0.600 N 1.020 Z: 21 11.935 2.058 0.329 0.447 0.850 0.650 CB 1.213 21 residues pruned to eliminate duplicates Z: 22 9.424 1.968 0.212 0.411 0.810 0.571 CB 1.169 22 residues pruned to eliminate duplicates Z: 6 2.130 1.599 0.440 0.327 0.600 0.400 CB 0.834 Z: 12 24.592 2.114 0.935 0.809 1.000 0.909 CB 1.385 12 residues pruned to eliminate duplicates Z: 6 2.389 1.557 0.087 0.296 0.600 0.400 CB 1.322 Z: 11 6.852 1.675 0.197 0.726 0.900 0.700 CB 0.980 Z: 6 9.431 1.750 0.341 0.762 1.000 0.800 CA 1.424 5 residues pruned to eliminate duplicates Z: 21 10.144 1.976 0.345 0.301 0.850 0.400 CB 1.254 21 residues pruned to eliminate duplicates Z: 7 2.928 1.787 0.377 0.131 0.667 0.500 CB 1.155 Z: 10 2.448 1.751 0.080 0.172 0.667 0.444 CB 0.963 Z: 42 23.691 2.019 0.390 0.433 0.927 0.512 CB 1.525 42 residues pruned to eliminate duplicates Z: 8 3.586 1.638 0.624 0.339 0.714 0.286 CB 0.850 Z: 6 5.565 1.777 0.410 0.541 1.000 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 10 3.876 1.876 0.128 0.430 0.778 0.444 CB 0.844 10 residues pruned to eliminate duplicates Z: 27 27.742 2.226 0.505 0.557 0.923 0.615 CB 1.665 31 residues pruned to eliminate duplicates Z: 6 2.256 1.308 -0.022 0.799 0.800 0.600 O 0.759 6 residues pruned to eliminate duplicates Z: 6 8.693 1.776 0.455 0.691 1.000 1.000 CB 1.263 6 residues pruned to eliminate duplicates Z: 12 7.459 1.898 0.183 0.492 0.727 0.455 CB 1.388 27 residues pruned to eliminate duplicates Z: 16 10.708 1.866 0.471 0.451 0.867 0.533 CB 1.223 18 residues pruned to eliminate duplicates Z: 8 7.907 1.888 0.585 0.883 1.000 0.857 CB 0.722 4 residues pruned to eliminate duplicates Z: 10 5.027 1.395 0.289 0.488 0.889 0.444 CB 1.061 Z: 9 2.119 1.650 -0.137 0.416 0.500 0.375 CB 1.148 9 residues pruned to eliminate duplicates Z: 9 16.491 2.049 0.586 0.728 1.000 0.625 CB 1.461 9 residues pruned to eliminate duplicates Z: 36 15.597 1.901 0.620 0.427 0.829 0.571 CB 1.114 45 residues pruned to eliminate duplicates Z: 9 3.033 1.476 0.254 0.460 0.875 0.625 CB 0.690 9 residues pruned to eliminate duplicates Z: 6 2.330 1.314 0.801 0.288 0.600 0.600 N 0.931 Z: 13 9.133 1.764 0.688 0.434 0.917 0.667 CA 1.034 13 residues pruned to eliminate duplicates Z: 6 4.579 1.512 0.246 0.544 0.800 0.400 O 1.302 Z: 7 2.571 1.331 0.238 0.383 0.667 0.667 CB 1.082 Z: 8 4.171 1.514 0.206 0.432 0.857 0.286 O 1.081 Z: 6 8.187 1.632 0.522 0.797 1.000 0.800 CB 1.136 Z: 7 2.210 0.976 0.648 0.622 0.667 0.667 C 0.750 Z: 9 5.984 1.865 0.222 0.543 0.875 0.250 CB 1.017 8 residues pruned to eliminate duplicates Z: 7 3.803 1.549 0.606 0.378 0.667 0.500 CB 1.067 Z: 6 2.402 1.709 0.125 0.298 0.600 0.600 CB 1.167 Z: 6 2.849 1.219 0.478 0.413 1.000 0.400 N 0.774 Z: 8 11.814 2.066 0.263 0.565 1.000 0.286 CB 1.608 9 residues pruned to eliminate duplicates Z: 7 6.114 1.523 0.301 0.581 1.000 0.667 N 1.165 Z: 12 14.037 2.000 0.349 0.896 1.000 1.000 CB 1.123 12 residues pruned to eliminate duplicates Z: 7 5.229 1.460 0.442 0.518 1.000 0.500 N 0.996 Z: 6 4.019 1.539 0.596 0.493 0.800 0.600 CB 0.921 6 residues pruned to eliminate duplicates Z: 7 5.022 1.720 0.135 0.497 0.833 0.667 CB 1.263 Z: 11 11.242 1.981 0.279 0.812 0.900 0.900 CB 1.188 11 residues pruned to eliminate duplicates Z: 6 2.775 1.617 0.136 0.213 0.800 0.400 N 1.185 Z: 8 5.185 1.821 0.182 0.641 1.000 0.714 CB 0.798 8 residues pruned to eliminate duplicates Z: 6 2.833 1.451 0.464 0.405 0.600 0.400 N 1.098 5 residues pruned to eliminate duplicates Z: 9 3.145 1.528 0.303 0.170 0.750 0.375 CB 1.112 8 residues pruned to eliminate duplicates Z: 7 5.063 1.630 0.117 0.598 1.000 0.500 CB 1.033 Z: 7 2.902 1.010 0.643 0.485 1.000 0.833 C 0.725 Z: 7 6.544 1.839 0.408 0.717 0.833 0.833 N 1.018 Z: 6 2.728 1.440 0.246 0.564 1.000 0.400 CB 0.639 Z: 6 2.050 1.216 0.359 0.362 0.600 0.600 N 1.072 Z: 9 8.710 1.958 0.283 0.682 0.750 0.750 CB 1.383 9 residues pruned to eliminate duplicates Z: 13 12.292 2.128 0.345 0.369 0.917 0.500 CB 1.556 13 residues pruned to eliminate duplicates Z: 9 5.379 1.654 0.392 0.382 0.750 0.375 O 1.248 Z: 9 3.291 1.367 0.484 0.358 0.750 0.500 CB 0.891 Z: 6 2.769 1.107 0.644 0.431 0.800 0.800 CA 0.914 Z: 21 13.236 1.703 0.394 0.847 0.950 0.700 CB 0.974 17 residues pruned to eliminate duplicates Z: 6 4.173 1.894 0.097 0.646 0.800 0.600 CB 0.980 7 residues pruned to eliminate duplicates 6 1.863 1.017 0.251 0.380 1.000 0.200 N 0.744 ? Z: 8 6.803 1.706 0.099 0.472 1.000 0.571 N 1.410 7 residues pruned to eliminate duplicates Z: 9 4.697 1.730 0.344 0.308 0.875 0.375 CB 1.010 9 residues pruned to eliminate duplicates Z: 8 5.673 1.649 0.532 0.429 0.714 0.429 CB 1.279 Z: 9 8.913 1.507 0.890 0.791 0.875 0.750 CB 0.979 Using tripeptides from previous cycle as seeds Z: 7 6.192 1.635 0.472 0.399 1.000 0.667 N 1.168 6 residues pruned to eliminate duplicates Z: 6 2.690 1.148 0.748 0.472 0.800 0.400 CA 0.771 Z: 6 3.008 1.527 0.540 0.413 0.800 0.000 N 0.784 6 residues pruned to eliminate duplicates Z: 7 13.988 2.176 0.734 0.675 0.833 0.500 CB 1.546 7 residues pruned to eliminate duplicates Z: 9 3.968 1.117 0.555 0.653 1.000 0.750 N 0.701 Z: 6 5.574 1.643 0.372 0.412 1.000 0.800 CB 1.213 Z: 6 3.517 1.464 0.138 0.217 1.000 0.400 O 1.316 5 residues pruned to eliminate duplicates Z: 6 2.659 1.598 -0.018 0.348 0.800 0.400 CA 1.117 6 residues pruned to eliminate duplicates Z: 10 8.911 1.895 0.438 0.435 0.889 0.556 CB 1.312 10 residues pruned to eliminate duplicates Z: 8 9.366 1.952 0.330 0.562 1.000 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 8 5.728 1.902 0.156 0.660 0.857 0.857 CB 0.990 8 residues pruned to eliminate duplicates Z: 7 4.584 1.604 0.179 0.631 0.667 0.333 N 1.312 Z: 6 2.874 1.654 0.582 0.100 0.600 0.200 CA 1.365 6 residues pruned to eliminate duplicates Z: 7 9.512 2.052 0.535 0.328 1.000 0.500 CB 1.488 10 residues pruned to eliminate duplicates Z: 6 3.769 1.131 0.510 0.702 1.000 0.600 C 0.822 Z: 6 7.749 1.606 0.622 0.712 1.000 0.800 O 1.098 7 residues pruned to eliminate duplicates Z: 7 8.689 1.499 0.600 0.788 1.000 0.833 CA 1.148 6 residues pruned to eliminate duplicates Z: 7 4.529 1.435 0.518 0.594 0.833 0.500 C 0.930 7 residues pruned to eliminate duplicates Z: 8 7.887 1.731 0.548 0.423 0.857 0.857 CA 1.406 9 residues pruned to eliminate duplicates Z: 12 8.072 1.704 0.380 0.531 0.818 0.636 CB 1.227 16 residues pruned to eliminate duplicates Z: 6 4.491 1.629 0.371 0.264 1.000 0.200 CA 1.178 6 residues pruned to eliminate duplicates Z: 8 8.708 1.852 0.417 0.458 0.857 0.714 CA 1.528 8 residues pruned to eliminate duplicates Z: 11 7.343 2.005 0.183 0.391 0.800 0.600 CB 1.374 7 residues pruned to eliminate duplicates Z: 7 5.057 1.603 0.299 0.458 0.833 0.333 CB 1.242 8 residues pruned to eliminate duplicates Z: 6 6.912 1.930 0.432 0.515 1.000 0.400 CB 1.102 5 residues pruned to eliminate duplicates Z: 7 3.793 1.488 0.254 0.455 0.833 0.333 N 1.043 Z: 6 6.857 1.502 0.814 0.403 1.000 0.400 N 1.247 6 residues pruned to eliminate duplicates Z: 11 5.229 1.854 0.102 0.255 0.800 0.100 CB 1.340 11 residues pruned to eliminate duplicates Z: 18 10.935 2.072 0.289 0.379 0.824 0.471 CB 1.371 18 residues pruned to eliminate duplicates Z: 22 10.222 1.936 0.167 0.338 0.857 0.381 CB 1.374 35 residues pruned to eliminate duplicates Z: 7 4.252 1.581 0.088 0.352 1.000 0.500 CA 1.185 7 residues pruned to eliminate duplicates Z: 35 20.002 2.006 0.346 0.421 0.882 0.559 CB 1.564 35 residues pruned to eliminate duplicates Z: 33 16.016 2.061 0.130 0.424 0.844 0.688 CB 1.560 33 residues pruned to eliminate duplicates Z: 25 13.265 2.033 0.096 0.492 0.875 0.542 CB 1.401 25 residues pruned to eliminate duplicates Z: 33 22.023 2.094 0.239 0.472 0.938 0.656 CB 1.647 33 residues pruned to eliminate duplicates Z: 34 16.956 2.063 0.207 0.434 0.909 0.727 CB 1.395 34 residues pruned to eliminate duplicates Z: 45 17.880 1.950 0.326 0.374 0.818 0.500 CB 1.458 45 residues pruned to eliminate duplicates Z: 37 22.380 2.092 0.338 0.422 0.917 0.639 CB 1.576 37 residues pruned to eliminate duplicates Z: 23 12.545 2.028 0.281 0.379 0.864 0.636 CB 1.357 23 residues pruned to eliminate duplicates Z: 21 14.726 2.117 0.190 0.458 0.900 0.500 CB 1.516 21 residues pruned to eliminate duplicates Z: 26 18.936 2.034 0.465 0.459 0.840 0.560 N 1.577 26 residues pruned to eliminate duplicates Z: 33 20.775 2.087 0.287 0.427 0.938 0.625 CB 1.573 33 residues pruned to eliminate duplicates Z: 37 26.369 2.072 0.402 0.562 0.917 0.694 CB 1.554 37 residues pruned to eliminate duplicates Z: 17 16.285 2.051 0.545 0.407 0.875 0.500 CB 1.620 17 residues pruned to eliminate duplicates Z: 20 17.354 2.050 0.446 0.425 0.895 0.579 N 1.623 20 residues pruned to eliminate duplicates Z: 19 11.712 1.916 0.468 0.435 0.778 0.611 N 1.350 19 residues pruned to eliminate duplicates Z: 37 20.623 2.122 0.374 0.377 0.861 0.528 CB 1.560 37 residues pruned to eliminate duplicates Z: 15 14.186 1.945 0.509 0.495 0.857 0.643 N 1.515 15 residues pruned to eliminate duplicates Z: 37 19.904 1.997 0.325 0.499 0.861 0.694 CB 1.458 37 residues pruned to eliminate duplicates Z: 22 14.048 1.957 0.510 0.388 0.762 0.714 N 1.533 22 residues pruned to eliminate duplicates Z: 20 15.419 2.058 0.328 0.502 0.842 0.632 N 1.533 20 residues pruned to eliminate duplicates Z: 13 12.546 2.031 0.526 0.517 0.833 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 21 15.944 1.978 0.367 0.497 0.950 0.650 N 1.391 21 residues pruned to eliminate duplicates Z: 40 19.278 2.005 0.240 0.431 0.897 0.538 CB 1.486 40 residues pruned to eliminate duplicates Z: 20 17.392 1.936 0.493 0.500 0.947 0.632 CB 1.457 20 residues pruned to eliminate duplicates Z: 19 18.774 2.082 0.503 0.580 0.889 0.778 CB 1.472 19 residues pruned to eliminate duplicates Z: 26 15.967 1.998 0.544 0.491 0.920 0.640 CB 1.135 26 residues pruned to eliminate duplicates Z: 45 17.811 2.018 0.250 0.425 0.864 0.568 CB 1.333 45 residues pruned to eliminate duplicates Z: 15 10.058 1.859 0.537 0.655 0.786 0.643 CB 1.037 15 residues pruned to eliminate duplicates Z: 29 25.090 2.015 0.585 0.666 1.000 0.643 CB 1.272 29 residues pruned to eliminate duplicates Z: 27 18.319 1.903 0.602 0.531 0.846 0.538 N 1.351 27 residues pruned to eliminate duplicates Z: 23 22.855 2.026 0.522 0.661 0.955 0.682 CB 1.427 23 residues pruned to eliminate duplicates Z: 46 26.208 2.036 0.429 0.560 0.889 0.556 CB 1.425 46 residues pruned to eliminate duplicates Z: 15 12.258 1.849 0.979 0.690 0.714 0.357 CB 1.053 15 residues pruned to eliminate duplicates Z: 10 15.708 1.903 0.739 0.868 0.889 0.667 N 1.301 21 residues pruned to eliminate duplicates Z: 15 9.275 1.818 0.160 0.796 0.857 0.571 CB 1.058 15 residues pruned to eliminate duplicates Z: 12 13.130 1.812 0.660 0.733 0.909 0.636 CB 1.174 12 residues pruned to eliminate duplicates Z: 7 6.792 1.657 0.346 0.735 1.000 0.667 CB 1.007 7 residues pruned to eliminate duplicates Z: 31 22.419 1.844 0.846 0.661 0.900 0.733 CB 1.151 31 residues pruned to eliminate duplicates Z: 11 10.495 2.027 0.680 0.542 0.900 0.700 CB 1.039 11 residues pruned to eliminate duplicates Z: 6 5.238 1.392 0.937 0.491 1.000 0.400 CA 0.876 6 residues pruned to eliminate duplicates Z: 12 7.886 1.912 0.275 0.514 0.909 0.636 CB 1.058 11 residues pruned to eliminate duplicates Z: 19 21.973 2.017 0.356 0.875 0.944 0.889 CB 1.458 19 residues pruned to eliminate duplicates Z: 15 22.859 2.083 0.714 0.653 0.929 0.714 N 1.598 15 residues pruned to eliminate duplicates Z: 14 15.894 2.113 0.282 0.734 0.923 0.769 CA 1.429 14 residues pruned to eliminate duplicates Z: 17 22.006 2.152 0.459 0.784 0.875 0.812 CB 1.559 17 residues pruned to eliminate duplicates Z: 17 31.218 2.186 0.721 0.890 1.000 0.938 CB 1.492 18 residues pruned to eliminate duplicates Z: 18 32.011 2.183 0.759 0.875 1.000 0.824 CB 1.470 17 residues pruned to eliminate duplicates Z: 19 28.497 2.083 0.652 0.888 1.000 0.833 CB 1.406 19 residues pruned to eliminate duplicates Z: 8 5.397 2.001 0.361 0.486 0.714 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 13 15.669 2.081 0.423 0.675 0.833 0.500 N 1.560 13 residues pruned to eliminate duplicates Z: 13 15.318 2.078 0.379 0.710 0.917 0.667 CB 1.392 13 residues pruned to eliminate duplicates Z: 13 13.670 2.086 0.389 0.609 0.917 0.667 CB 1.339 13 residues pruned to eliminate duplicates Z: 9 16.278 2.190 0.163 0.875 1.000 0.875 CB 1.643 9 residues pruned to eliminate duplicates Z: 14 13.218 2.089 0.431 0.590 0.923 0.538 CB 1.219 14 residues pruned to eliminate duplicates Z: 14 14.112 2.040 0.147 0.708 0.923 0.538 CB 1.500 14 residues pruned to eliminate duplicates Z: 12 16.020 2.114 0.611 0.746 0.818 0.545 CB 1.392 12 residues pruned to eliminate duplicates Z: 17 17.456 2.012 0.721 0.551 0.938 0.500 CB 1.280 15 residues pruned to eliminate duplicates Z: 6 8.151 1.803 0.128 0.852 1.000 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 8 9.041 1.748 0.332 0.846 0.857 0.571 N 1.272 6 residues pruned to eliminate duplicates Z: 11 12.174 1.768 0.269 0.797 1.000 0.600 N 1.323 8 residues pruned to eliminate duplicates Z: 9 6.710 1.701 0.237 0.820 0.750 0.625 N 1.139 9 residues pruned to eliminate duplicates Z: 14 8.988 1.703 0.321 0.548 0.923 0.692 N 1.146 14 residues pruned to eliminate duplicates Z: 10 9.775 1.754 0.467 0.842 0.889 0.667 N 1.061 10 residues pruned to eliminate duplicates Z: 10 10.019 1.791 0.461 0.773 0.889 0.556 N 1.129 9 residues pruned to eliminate duplicates Z: 13 9.926 1.609 0.452 0.908 0.917 0.833 N 0.950 13 residues pruned to eliminate duplicates Z: 13 4.842 1.758 0.410 0.196 0.667 0.333 CB 1.215 Z: 6 6.320 1.527 0.693 0.382 1.000 0.400 CA 1.240 6 residues pruned to eliminate duplicates Z: 21 15.730 2.123 0.439 0.448 0.950 0.450 CB 1.278 21 residues pruned to eliminate duplicates Z: 6 2.942 1.682 0.238 0.239 0.800 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 8 7.006 2.208 0.284 0.253 1.000 0.429 CB 1.242 8 residues pruned to eliminate duplicates Z: 18 10.044 2.045 0.165 0.432 1.000 0.529 CB 1.098 18 residues pruned to eliminate duplicates Z: 28 15.259 2.075 0.290 0.399 0.963 0.519 CB 1.267 28 residues pruned to eliminate duplicates Z: 28 13.835 2.097 0.270 0.386 0.889 0.630 CB 1.270 28 residues pruned to eliminate duplicates Z: 11 9.044 2.069 0.324 0.377 0.800 0.500 CB 1.488 11 residues pruned to eliminate duplicates Z: 18 8.425 1.871 -0.014 0.602 0.824 0.647 CB 1.220 18 residues pruned to eliminate duplicates Z: 37 16.140 2.063 0.273 0.469 0.861 0.528 CB 1.227 37 residues pruned to eliminate duplicates Z: 37 15.288 1.986 0.387 0.413 0.861 0.556 CB 1.177 37 residues pruned to eliminate duplicates Z: 18 18.850 2.013 0.620 0.636 0.882 0.765 CB 1.398 18 residues pruned to eliminate duplicates Z: 27 19.384 1.963 0.587 0.593 0.962 0.615 CB 1.161 28 residues pruned to eliminate duplicates Z: 12 15.723 1.883 0.822 0.792 1.000 0.909 CB 1.069 12 residues pruned to eliminate duplicates Z: 10 12.267 1.862 0.592 0.759 0.889 0.667 CB 1.233 10 residues pruned to eliminate duplicates Z: 23 13.170 1.924 0.544 0.543 0.818 0.591 CB 1.107 23 residues pruned to eliminate duplicates Z: 9 13.067 1.964 0.486 0.819 0.875 0.750 N 1.372 9 residues pruned to eliminate duplicates Z: 12 13.685 1.859 0.838 0.702 0.909 0.455 CB 1.106 12 residues pruned to eliminate duplicates Z: 23 15.969 1.943 0.583 0.542 0.864 0.682 CB 1.229 23 residues pruned to eliminate duplicates Z: 42 17.985 1.955 0.431 0.442 0.854 0.512 CB 1.249 42 residues pruned to eliminate duplicates Z: 29 25.903 1.996 0.686 0.669 0.893 0.750 CB 1.395 29 residues pruned to eliminate duplicates Z: 10 8.462 1.737 0.454 0.686 0.889 0.778 CB 1.060 10 residues pruned to eliminate duplicates Z: 49 22.574 1.998 0.480 0.572 0.875 0.646 CB 1.174 49 residues pruned to eliminate duplicates Z: 13 10.473 1.841 0.346 0.724 0.917 0.833 CB 1.088 13 residues pruned to eliminate duplicates Z: 19 10.464 1.748 0.642 0.564 0.833 0.500 CB 0.969 19 residues pruned to eliminate duplicates Z: 13 10.010 1.965 0.296 0.693 0.917 0.500 CB 1.038 13 residues pruned to eliminate duplicates Z: 33 23.154 1.990 0.515 0.613 0.938 0.750 CB 1.300 33 residues pruned to eliminate duplicates Z: 9 11.874 2.082 0.330 0.716 0.875 0.750 CB 1.425 9 residues pruned to eliminate duplicates Z: 10 12.774 2.015 0.513 0.725 0.889 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 11 8.890 1.992 0.282 0.674 0.800 0.500 CB 1.172 11 residues pruned to eliminate duplicates Z: 11 8.007 1.960 0.120 0.644 0.700 0.500 N 1.440 11 residues pruned to eliminate duplicates Z: 10 10.904 2.036 0.398 0.839 0.889 0.667 CB 1.073 10 residues pruned to eliminate duplicates 6 1.514 1.576 0.491 0.245 0.800 0.200 CB 0.483 ? Z: 15 3.525 1.520 0.335 0.147 0.643 0.286 CB 1.115 7 residues pruned to eliminate duplicates Z: 7 7.115 2.042 0.774 0.302 0.833 0.500 CB 1.199 7 residues pruned to eliminate duplicates Z: 8 17.966 2.386 0.478 0.639 1.000 0.714 CB 1.690 8 residues pruned to eliminate duplicates Z: 31 24.468 2.231 0.616 0.506 0.833 0.467 CB 1.479 31 residues pruned to eliminate duplicates Z: 29 27.650 2.292 0.574 0.550 0.893 0.536 CB 1.545 29 residues pruned to eliminate duplicates Z: 31 32.047 2.230 0.620 0.582 0.933 0.667 CB 1.603 41 residues pruned to eliminate duplicates Z: 10 6.296 1.660 0.542 0.442 0.778 0.333 CB 1.119 10 residues pruned to eliminate duplicates Z: 31 24.373 2.216 0.496 0.489 0.900 0.433 CB 1.507 31 residues pruned to eliminate duplicates Z: 35 26.753 2.172 0.666 0.483 0.882 0.529 CB 1.461 35 residues pruned to eliminate duplicates Z: 30 24.740 2.144 0.602 0.508 0.862 0.448 CB 1.540 30 residues pruned to eliminate duplicates Z: 24 19.945 2.153 0.601 0.515 0.826 0.478 CB 1.438 24 residues pruned to eliminate duplicates Z: 27 28.514 2.274 0.698 0.578 0.962 0.654 CB 1.397 27 residues pruned to eliminate duplicates Z: 36 27.653 2.094 0.551 0.548 0.914 0.600 CB 1.503 36 residues pruned to eliminate duplicates Z: 27 24.924 2.177 0.617 0.582 0.808 0.423 N 1.589 27 residues pruned to eliminate duplicates Z: 21 19.750 2.226 0.556 0.543 0.900 0.550 CB 1.359 21 residues pruned to eliminate duplicates Z: 37 25.505 2.148 0.583 0.498 0.861 0.500 CB 1.455 37 residues pruned to eliminate duplicates Z: 31 23.877 2.110 0.627 0.507 0.867 0.600 CB 1.455 31 residues pruned to eliminate duplicates Z: 30 20.527 2.191 0.410 0.429 0.793 0.448 CB 1.673 30 residues pruned to eliminate duplicates Z: 34 23.891 2.199 0.347 0.488 0.939 0.545 CB 1.513 34 residues pruned to eliminate duplicates Z: 33 22.374 2.180 0.531 0.525 0.812 0.500 CB 1.424 33 residues pruned to eliminate duplicates Z: 28 25.758 2.293 0.445 0.568 0.889 0.519 CB 1.576 28 residues pruned to eliminate duplicates Z: 30 22.288 2.247 0.391 0.504 0.862 0.483 CB 1.530 31 residues pruned to eliminate duplicates Z: 21 27.814 2.123 0.603 0.812 0.900 0.550 CB 1.547 21 residues pruned to eliminate duplicates Z: 38 42.485 2.254 0.717 0.700 0.946 0.541 CB 1.589 38 residues pruned to eliminate duplicates Z: 37 33.562 2.215 0.515 0.633 0.944 0.583 CB 1.558 37 residues pruned to eliminate duplicates Z: 38 34.538 2.244 0.566 0.592 0.892 0.486 CB 1.659 38 residues pruned to eliminate duplicates Z: 47 36.303 2.131 0.672 0.604 0.913 0.500 CB 1.490 47 residues pruned to eliminate duplicates Z: 38 39.038 2.231 0.722 0.637 0.892 0.514 CB 1.647 38 residues pruned to eliminate duplicates Z: 26 25.165 2.213 0.670 0.582 0.840 0.440 CB 1.499 26 residues pruned to eliminate duplicates Z: 37 25.581 2.113 0.574 0.478 0.833 0.583 CB 1.572 37 residues pruned to eliminate duplicates Z: 34 31.020 2.235 0.716 0.518 0.848 0.515 CB 1.631 34 residues pruned to eliminate duplicates Z: 9 6.836 1.894 0.662 0.510 0.625 0.375 CB 1.217 9 residues pruned to eliminate duplicates Z: 11 12.110 2.056 0.524 0.708 0.900 0.500 CB 1.124 11 residues pruned to eliminate duplicates Z: 13 17.628 1.986 0.709 0.718 0.833 0.500 CB 1.478 13 residues pruned to eliminate duplicates Z: 29 25.959 2.159 0.520 0.614 0.893 0.536 CB 1.503 29 residues pruned to eliminate duplicates Z: 38 31.888 2.195 0.468 0.679 0.892 0.514 CB 1.548 38 residues pruned to eliminate duplicates Z: 12 9.172 1.626 0.732 0.575 1.000 0.364 CB 0.914 9 residues pruned to eliminate duplicates Z: 6 9.782 1.713 1.176 0.790 0.800 0.600 CB 1.137 6 residues pruned to eliminate duplicates Z: 8 8.031 1.816 0.752 0.684 0.857 0.286 CB 0.940 8 residues pruned to eliminate duplicates Z: 9 7.725 1.767 0.665 0.535 0.750 0.250 CB 1.196 9 residues pruned to eliminate duplicates Z: 8 7.091 1.726 0.316 0.703 0.857 0.429 CB 1.144 8 residues pruned to eliminate duplicates 317 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 6 E: 6 F: 9 G: 9 H: 8 I: 8 J: 6 K: 20 L: 15 M: 11 N: 57 O: 7 P: 20 Q: 12 R: 50 S: 40 T: 12 CC for partial structure against native data = 17.56 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.695, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.684, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3472 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 693 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.289 2.008 -0.015 0.600 0.875 0.375 CB 1.726 B: 15 8.100 2.102 0.153 0.418 0.786 0.643 CB 1.239 C: 12 15.181 2.082 0.489 0.675 0.909 0.727 CB 1.382 D: 20 31.706 2.151 0.860 0.854 0.895 0.737 CB 1.500 E: 14 9.567 1.982 0.744 0.524 0.923 0.769 CB 0.812 F: 19 32.339 2.193 0.744 0.891 0.889 0.611 CB 1.612 18 residues pruned to eliminate duplicates G: 17 30.731 2.216 0.660 0.895 1.000 0.812 CB 1.498 12 residues pruned to eliminate duplicates H: 11 10.774 1.925 0.748 0.745 0.900 0.700 CB 0.904 11 residues pruned to eliminate duplicates I: 6 4.964 1.678 0.411 0.480 0.800 0.600 CB 1.196 J: 9 6.520 1.731 0.479 0.358 0.750 0.375 N 1.399 K: 8 4.985 2.004 0.304 0.400 0.714 0.429 CB 1.121 L: 16 6.715 1.597 0.355 0.394 0.800 0.467 CB 1.121 8 residues pruned to eliminate duplicates M: 12 6.702 1.919 -0.113 0.457 0.818 0.545 CB 1.516 N: 17 25.040 2.180 0.398 0.915 1.000 0.875 CB 1.452 17 residues pruned to eliminate duplicates O: 7 10.198 1.894 0.453 0.407 1.000 0.667 N 1.668 P: 18 11.058 2.004 0.253 0.434 0.882 0.471 CB 1.296 15 residues pruned to eliminate duplicates Q: 11 15.614 2.006 0.363 0.831 0.900 0.700 CB 1.508 R: 18 34.110 2.273 0.442 0.901 1.000 0.882 CB 1.802 19 residues pruned to eliminate duplicates S: 10 24.142 2.221 0.729 0.850 0.889 0.667 CB 1.747 10 residues pruned to eliminate duplicates T: 17 31.080 2.166 0.757 0.915 1.000 0.938 CB 1.443 16 residues pruned to eliminate duplicates U: 13 27.716 2.147 0.537 0.893 1.000 0.833 O 1.740 13 residues pruned to eliminate duplicates 6 1.873 1.815 -0.373 0.485 0.600 0.400 CB 1.245 ? V: 7 3.551 1.491 0.417 0.246 1.000 0.667 CB 0.920 W: 10 8.443 1.812 0.292 0.490 0.889 0.556 CB 1.366 9 residues pruned to eliminate duplicates X: 6 6.327 1.746 0.221 0.617 1.000 0.600 CB 1.188 Y: 8 6.372 1.668 0.669 0.497 0.714 0.571 CB 1.214 8 residues pruned to eliminate duplicates Z: 17 28.026 2.129 0.740 0.813 0.938 0.750 CB 1.536 17 residues pruned to eliminate duplicates Z: 7 5.323 1.977 0.655 0.307 0.833 0.333 CB 0.987 Z: 11 14.972 2.170 0.689 0.450 0.900 0.400 CB 1.511 Z: 9 15.810 2.065 0.254 0.871 1.000 0.750 CB 1.575 9 residues pruned to eliminate duplicates Z: 19 28.697 2.154 0.377 0.844 0.944 0.722 CB 1.798 18 residues pruned to eliminate duplicates Z: 20 24.945 1.984 0.489 0.820 0.947 0.632 CB 1.549 Z: 9 7.384 1.754 0.524 0.451 0.875 0.375 CB 1.174 Z: 15 17.417 1.959 0.552 0.868 0.929 0.786 CB 1.205 Z: 27 17.715 2.013 0.625 0.465 0.808 0.500 CB 1.363 17 residues pruned to eliminate duplicates Z: 9 9.864 1.845 0.576 0.788 0.750 0.625 N 1.241 9 residues pruned to eliminate duplicates Z: 32 26.851 2.197 0.565 0.505 0.871 0.677 CB 1.603 36 residues pruned to eliminate duplicates Z: 8 13.700 2.231 0.312 0.578 0.857 0.429 CA 1.915 8 residues pruned to eliminate duplicates Z: 12 20.565 2.037 0.711 0.869 0.909 0.545 CB 1.429 12 residues pruned to eliminate duplicates Z: 12 4.531 1.794 0.311 0.504 0.818 0.545 CB 0.707 Z: 18 16.877 1.935 0.838 0.834 0.824 0.706 CB 1.048 18 residues pruned to eliminate duplicates Z: 18 25.822 2.111 0.918 0.865 1.000 0.824 CB 1.133 18 residues pruned to eliminate duplicates Z: 12 15.924 1.951 0.498 0.795 0.909 0.727 CB 1.395 11 residues pruned to eliminate duplicates Z: 7 6.385 2.136 0.086 0.549 0.833 0.500 CB 1.286 7 residues pruned to eliminate duplicates Z: 11 14.610 1.912 0.272 0.894 1.000 0.900 CB 1.363 11 residues pruned to eliminate duplicates Z: 10 7.206 1.846 0.358 0.390 0.889 0.556 CB 1.211 10 residues pruned to eliminate duplicates Z: 10 7.077 1.609 0.413 0.490 0.778 0.444 CB 1.348 Z: 18 9.802 1.885 0.223 0.417 0.882 0.588 CB 1.274 18 residues pruned to eliminate duplicates Z: 7 5.202 1.681 0.652 0.406 0.667 0.500 CB 1.266 Z: 6 5.444 1.569 0.286 0.784 0.800 0.600 O 1.174 6 residues pruned to eliminate duplicates Z: 9 12.012 1.859 0.477 0.572 1.000 0.625 CB 1.443 Z: 20 24.923 1.874 0.782 0.865 0.895 0.579 CB 1.402 21 residues pruned to eliminate duplicates Z: 17 15.834 1.794 0.552 0.873 1.000 0.938 CB 1.035 16 residues pruned to eliminate duplicates Z: 30 23.664 2.206 0.457 0.476 0.931 0.517 CB 1.506 30 residues pruned to eliminate duplicates Z: 10 17.380 2.040 0.448 0.880 1.000 0.889 N 1.421 10 residues pruned to eliminate duplicates Z: 8 6.301 1.157 1.152 0.751 0.857 0.714 O 0.892 Z: 31 21.082 2.266 0.396 0.591 0.800 0.567 CB 1.393 31 residues pruned to eliminate duplicates Z: 6 11.137 2.058 0.818 0.541 0.800 0.600 CB 1.598 Z: 11 6.165 1.934 0.381 0.287 0.700 0.400 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 4.591 1.766 0.694 0.545 0.667 0.500 CB 0.899 Z: 6 3.517 1.902 0.370 0.286 0.600 0.400 CB 1.281 Z: 7 2.531 1.679 0.349 0.310 0.667 0.500 CB 0.845 Z: 9 13.601 1.805 0.789 0.764 0.875 0.750 N 1.347 9 residues pruned to eliminate duplicates 6 1.955 1.558 0.325 0.435 0.800 0.400 CB 0.567 ? Z: 12 4.743 1.747 0.463 0.632 0.727 0.636 CB 0.680 9 residues pruned to eliminate duplicates Z: 9 6.429 1.698 0.525 0.398 0.750 0.750 CB 1.303 Z: 16 8.623 1.818 0.408 0.395 0.733 0.533 CB 1.325 9 residues pruned to eliminate duplicates Z: 10 5.126 2.009 0.723 0.847 1.000 0.667 CB 0.366 11 residues pruned to eliminate duplicates Z: 12 14.394 1.896 0.139 0.880 1.000 1.000 CB 1.457 12 residues pruned to eliminate duplicates Z: 12 10.492 1.987 0.085 0.801 0.818 0.818 CB 1.378 12 residues pruned to eliminate duplicates Z: 9 11.380 1.773 0.680 0.839 0.875 0.750 CB 1.154 8 residues pruned to eliminate duplicates Z: 15 13.727 1.959 0.201 0.922 1.000 1.000 CB 1.097 16 residues pruned to eliminate duplicates Z: 9 5.834 1.681 0.892 0.223 0.750 0.375 CB 1.196 Z: 20 28.871 2.107 0.471 0.899 0.947 0.789 CB 1.614 20 residues pruned to eliminate duplicates Z: 6 2.995 1.917 -0.159 0.425 0.600 0.400 CB 1.495 Z: 9 9.200 1.800 0.157 0.794 1.000 0.750 CB 1.207 8 residues pruned to eliminate duplicates Z: 10 12.186 1.764 0.320 0.840 0.889 0.556 O 1.464 10 residues pruned to eliminate duplicates Z: 7 11.320 1.865 0.397 0.601 1.000 1.000 CA 1.611 7 residues pruned to eliminate duplicates Z: 8 8.799 2.170 0.234 0.404 0.857 0.714 CB 1.604 8 residues pruned to eliminate duplicates Z: 10 12.575 1.744 0.753 0.783 0.889 0.778 CB 1.202 Z: 21 28.220 2.017 0.587 0.861 0.900 0.700 CB 1.610 21 residues pruned to eliminate duplicates Z: 11 6.299 1.838 0.414 0.292 0.700 0.400 N 1.382 Z: 13 9.881 1.932 0.481 0.392 0.833 0.667 CB 1.341 17 residues pruned to eliminate duplicates Z: 31 17.196 2.125 0.464 0.487 0.833 0.467 CB 1.227 31 residues pruned to eliminate duplicates Z: 11 7.110 1.986 0.152 0.403 1.000 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 8 7.857 1.765 0.535 0.628 1.000 0.857 CB 0.972 Z: 6 5.224 1.689 0.461 0.435 0.800 0.600 N 1.266 Z: 20 26.499 1.912 0.808 0.870 0.947 0.579 CB 1.355 20 residues pruned to eliminate duplicates Z: 9 13.062 2.177 0.625 0.476 1.000 0.500 CB 1.337 9 residues pruned to eliminate duplicates Z: 6 3.530 1.520 0.265 0.412 0.800 0.800 C 1.124 Z: 8 10.764 1.872 0.625 0.576 0.857 0.714 CB 1.451 9 residues pruned to eliminate duplicates Z: 12 6.926 2.015 0.483 0.299 0.727 0.455 CB 1.202 13 residues pruned to eliminate duplicates 6 1.272 1.985 0.920 0.740 0.800 0.600 CB 0.150 ? Z: 12 7.405 1.910 0.230 0.519 0.818 0.364 CB 1.140 7 residues pruned to eliminate duplicates Z: 9 6.344 1.707 0.383 0.439 0.750 0.500 CB 1.349 Z: 16 6.264 1.834 0.120 0.416 0.867 0.400 CB 0.992 16 residues pruned to eliminate duplicates Z: 6 4.610 1.771 -0.176 0.689 1.000 0.800 CB 1.188 Z: 17 5.896 1.812 0.223 0.216 0.812 0.375 CB 1.143 Z: 16 8.025 1.925 0.560 0.269 0.800 0.533 CB 1.122 Z: 8 5.809 1.631 0.264 0.467 0.857 0.714 N 1.285 Z: 14 13.908 1.912 0.123 0.847 0.923 0.769 CB 1.445 14 residues pruned to eliminate duplicates Z: 14 10.820 2.122 0.193 0.423 0.923 0.538 CB 1.391 14 residues pruned to eliminate duplicates Z: 24 30.166 1.821 0.904 0.840 0.957 0.696 CB 1.415 39 residues pruned to eliminate duplicates Z: 7 4.697 1.692 0.061 0.509 1.000 0.667 O 1.059 Z: 13 5.820 1.667 0.437 0.278 0.833 0.500 CB 1.082 Z: 8 2.543 1.450 0.338 0.433 0.714 0.286 CB 0.744 Z: 6 15.200 2.083 0.640 0.678 1.000 0.600 O 1.690 6 residues pruned to eliminate duplicates Z: 13 14.219 1.999 0.281 0.803 1.000 0.917 CB 1.230 13 residues pruned to eliminate duplicates Z: 7 3.455 1.439 0.000 0.465 1.000 0.833 O 1.017 7 residues pruned to eliminate duplicates Z: 13 6.660 1.862 0.663 0.210 0.833 0.417 CB 1.050 8 residues pruned to eliminate duplicates Z: 12 6.767 1.707 0.363 0.843 1.000 0.818 CB 0.653 Z: 14 7.424 1.825 0.358 0.435 0.769 0.385 CB 1.155 21 residues pruned to eliminate duplicates Z: 8 6.965 2.303 0.267 0.288 0.714 0.286 CB 1.603 8 residues pruned to eliminate duplicates Z: 17 24.154 2.118 0.514 0.815 0.875 0.750 CB 1.637 17 residues pruned to eliminate duplicates Z: 17 21.092 2.084 0.438 0.776 0.938 0.750 CB 1.470 17 residues pruned to eliminate duplicates Z: 11 5.676 1.676 0.151 0.447 0.800 0.500 N 1.229 Z: 16 6.882 1.911 0.309 0.318 0.733 0.333 CB 1.184 10 residues pruned to eliminate duplicates Z: 10 10.208 1.746 0.391 0.627 0.889 0.556 CB 1.399 10 residues pruned to eliminate duplicates Z: 9 4.066 1.357 0.211 0.555 1.000 0.500 O 0.830 8 residues pruned to eliminate duplicates Z: 21 8.836 1.947 0.365 0.388 0.650 0.400 CB 1.288 19 residues pruned to eliminate duplicates Z: 8 11.779 2.115 0.261 0.538 1.000 0.714 CB 1.609 9 residues pruned to eliminate duplicates Z: 9 6.079 1.987 -0.006 0.421 0.750 0.625 CB 1.576 10 residues pruned to eliminate duplicates Z: 10 10.084 1.944 0.152 0.431 1.000 0.556 CB 1.612 11 residues pruned to eliminate duplicates Z: 11 5.903 1.973 0.226 0.805 1.000 0.700 CB 0.592 Z: 7 10.485 1.795 0.536 0.798 1.000 1.000 CB 1.196 8 residues pruned to eliminate duplicates Z: 14 14.072 2.197 0.573 0.479 0.769 0.462 CB 1.499 14 residues pruned to eliminate duplicates Z: 11 13.586 1.615 0.818 0.674 0.900 0.800 CB 1.385 10 residues pruned to eliminate duplicates 6 1.018 1.390 -0.016 0.297 0.800 0.400 CB 0.521 ? Z: 20 24.773 2.082 0.664 0.778 0.842 0.632 CB 1.524 20 residues pruned to eliminate duplicates Z: 36 23.914 2.111 0.487 0.490 0.829 0.429 CB 1.570 36 residues pruned to eliminate duplicates 7 1.798 1.516 0.453 0.233 0.500 0.333 CB 0.909 ? Z: 14 12.058 1.768 0.671 0.790 0.846 0.692 CB 1.038 14 residues pruned to eliminate duplicates Z: 6 5.779 1.752 0.357 0.623 0.800 0.800 CB 1.210 Z: 12 5.021 1.832 0.092 0.336 0.909 0.545 CB 0.996 12 residues pruned to eliminate duplicates Z: 7 5.169 1.675 0.032 0.586 1.000 0.833 CB 1.124 Z: 25 9.259 1.850 0.366 0.356 0.792 0.500 CB 1.104 25 residues pruned to eliminate duplicates Z: 6 2.132 1.687 1.490 0.815 0.800 0.600 CB 0.216 Z: 10 4.704 1.608 -0.003 0.781 1.000 0.667 CB 0.763 Z: 9 3.283 1.607 0.301 0.291 0.750 0.500 CB 0.936 Z: 10 15.762 1.897 0.601 0.818 1.000 0.889 CA 1.313 10 residues pruned to eliminate duplicates Z: 19 7.347 1.574 0.432 0.278 0.722 0.500 CB 1.368 19 residues pruned to eliminate duplicates Z: 9 6.712 1.429 0.514 0.517 1.000 0.375 CB 1.079 Z: 7 3.330 1.681 0.110 0.282 0.667 0.333 O 1.398 7 residues pruned to eliminate duplicates Z: 7 2.756 1.659 0.173 0.281 0.833 0.333 CB 0.888 Z: 10 4.327 1.544 0.568 0.285 0.667 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 8 9.502 1.867 0.256 0.672 0.857 0.857 CB 1.525 8 residues pruned to eliminate duplicates Z: 7 5.002 1.661 0.375 0.793 1.000 0.833 N 0.692 Z: 30 22.762 2.195 0.377 0.492 0.931 0.655 CB 1.514 30 residues pruned to eliminate duplicates Z: 8 2.971 1.747 0.797 0.342 0.429 0.286 CB 0.991 Z: 6 5.669 1.475 0.546 0.626 0.800 0.600 N 1.234 Z: 14 2.943 1.435 0.440 0.217 0.615 0.308 N 0.895 Z: 7 9.484 1.595 0.558 0.879 1.000 1.000 CB 1.131 Z: 7 8.719 1.953 0.779 0.814 0.667 0.667 O 1.169 7 residues pruned to eliminate duplicates Z: 6 2.979 1.356 0.457 0.671 0.600 0.600 C 0.959 Z: 6 2.599 1.580 0.549 0.457 0.600 0.400 CB 0.828 Z: 7 3.841 1.627 0.505 0.253 0.667 0.333 N 1.276 Z: 15 12.616 2.181 0.419 0.492 0.929 0.714 CB 1.183 15 residues pruned to eliminate duplicates Z: 11 17.175 1.937 1.129 0.779 0.800 0.500 CB 1.287 11 residues pruned to eliminate duplicates Z: 10 5.517 1.673 0.205 0.543 0.889 0.778 CB 0.984 Z: 10 8.828 1.692 0.555 0.406 0.889 0.444 N 1.389 10 residues pruned to eliminate duplicates Z: 10 3.836 1.358 0.679 0.225 0.778 0.333 N 0.994 Z: 6 2.828 1.351 0.362 0.625 0.800 0.600 O 0.764 Z: 6 3.867 1.666 0.229 0.325 0.800 0.600 CB 1.280 4 residues pruned to eliminate duplicates Z: 24 24.699 2.076 0.671 0.632 0.870 0.565 CB 1.508 24 residues pruned to eliminate duplicates Z: 8 5.856 1.654 0.045 0.830 1.000 0.429 CB 0.963 Z: 12 4.741 1.798 0.131 0.352 0.818 0.273 CB 1.008 16 residues pruned to eliminate duplicates Z: 6 13.066 2.158 0.392 0.625 1.000 0.400 N 1.729 14 residues pruned to eliminate duplicates Z: 13 6.845 1.847 0.505 0.399 0.750 0.500 CB 1.055 13 residues pruned to eliminate duplicates Z: 26 13.172 1.994 0.453 0.398 0.920 0.400 CB 1.100 40 residues pruned to eliminate duplicates Z: 10 3.325 1.517 0.226 0.346 0.667 0.444 N 1.057 Z: 12 5.925 1.710 0.514 0.399 0.909 0.455 CB 0.844 Z: 7 2.823 1.509 0.017 0.521 0.833 0.500 CB 0.883 Z: 18 14.468 1.885 0.996 0.816 0.941 0.588 CB 0.753 17 residues pruned to eliminate duplicates Z: 8 7.481 1.848 0.625 0.496 0.857 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 8 4.862 1.615 0.107 0.605 0.857 0.714 CB 1.085 Z: 7 7.798 1.836 0.355 0.647 0.833 0.667 CB 1.339 8 residues pruned to eliminate duplicates Z: 11 6.683 1.916 0.055 0.593 0.900 0.600 CB 1.063 Z: 23 8.828 1.891 0.388 0.312 0.773 0.409 CB 1.143 23 residues pruned to eliminate duplicates Z: 10 4.845 1.715 0.233 0.330 0.667 0.333 CB 1.380 10 residues pruned to eliminate duplicates Z: 6 2.474 1.612 0.100 0.388 0.800 0.600 CB 0.878 6 residues pruned to eliminate duplicates Z: 6 2.430 1.315 0.342 0.425 0.600 0.600 CA 1.109 Z: 6 3.686 1.563 0.680 0.293 0.600 0.400 C 1.320 Z: 16 8.569 1.890 0.229 0.861 0.933 0.933 CB 0.749 11 residues pruned to eliminate duplicates Z: 17 5.487 1.661 0.679 0.196 0.625 0.312 N 1.130 Z: 8 4.377 1.507 0.271 0.347 0.857 0.429 CB 1.189 Z: 7 4.312 1.216 0.696 0.548 1.000 0.333 N 0.814 Z: 14 10.021 1.941 0.433 0.422 0.846 0.538 CB 1.280 14 residues pruned to eliminate duplicates Z: 6 3.175 1.493 0.013 0.440 1.000 1.000 N 0.999 Z: 7 4.539 1.634 0.290 0.356 0.833 0.333 CB 1.232 Z: 6 5.910 1.470 0.394 0.615 1.000 0.600 N 1.157 Z: 8 4.512 1.810 0.208 0.451 0.714 0.571 CB 1.148 7 residues pruned to eliminate duplicates Z: 6 3.094 1.425 0.375 0.366 0.800 0.400 CB 1.020 7 1.728 1.063 0.277 0.255 1.000 0.167 O 0.688 ? Z: 12 5.994 1.888 -0.038 0.452 0.818 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 20 5.813 1.383 0.419 0.300 0.737 0.316 CB 1.153 5 residues pruned to eliminate duplicates Z: 9 7.258 1.921 0.078 0.491 1.000 0.875 CB 1.251 8 residues pruned to eliminate duplicates Z: 8 2.869 1.559 0.481 0.353 0.714 0.286 O 0.771 Z: 11 13.234 1.889 0.629 0.883 1.000 0.800 CB 0.983 11 residues pruned to eliminate duplicates Z: 36 24.965 2.138 0.609 0.505 0.857 0.571 CB 1.424 36 residues pruned to eliminate duplicates Z: 18 12.802 2.009 0.388 0.411 0.941 0.529 N 1.299 15 residues pruned to eliminate duplicates Z: 10 2.766 1.182 0.259 0.281 1.000 0.556 CB 0.793 Z: 13 7.595 1.617 0.368 0.442 0.917 0.500 CB 1.147 13 residues pruned to eliminate duplicates Z: 9 3.003 1.506 0.157 0.437 0.750 0.500 N 0.868 Z: 6 2.543 1.324 0.744 0.270 0.800 0.600 CB 0.799 Using tripeptides from previous cycle as seeds Z: 6 3.671 1.924 0.112 0.283 0.600 0.200 CB 1.634 Z: 6 3.851 1.579 0.817 0.345 1.000 0.800 CA 0.710 Z: 6 2.532 1.228 1.006 0.439 0.800 0.400 N 0.612 12 residues pruned to eliminate duplicates Z: 9 9.930 1.776 1.045 0.475 0.750 0.500 CB 1.323 9 residues pruned to eliminate duplicates 6 1.726 1.398 0.135 0.314 0.600 0.400 CB 0.996 ? Z: 6 3.386 1.551 0.496 0.810 1.000 0.800 CB 0.499 6 residues pruned to eliminate duplicates Z: 6 3.946 1.630 0.512 0.548 0.600 0.200 CB 1.138 Z: 6 3.911 1.491 0.858 0.447 1.000 0.400 N 0.667 Z: 6 5.858 1.691 0.179 0.412 1.000 0.600 O 1.441 6 residues pruned to eliminate duplicates Z: 6 5.154 1.688 0.269 0.390 1.000 0.800 CA 1.209 6 residues pruned to eliminate duplicates Z: 8 11.232 2.165 0.195 0.572 0.857 0.571 CB 1.786 8 residues pruned to eliminate duplicates Z: 6 7.390 1.711 0.463 0.421 1.000 1.000 CB 1.433 Z: 7 4.984 1.526 0.586 0.548 0.833 0.333 N 0.963 Z: 6 12.052 1.792 0.590 0.709 1.000 0.800 CB 1.565 Z: 8 6.057 1.544 0.225 0.466 1.000 0.714 CA 1.253 8 residues pruned to eliminate duplicates Z: 12 7.975 1.962 0.006 0.473 1.000 0.636 CB 1.251 12 residues pruned to eliminate duplicates Z: 13 6.491 1.999 0.043 0.375 0.833 0.500 CB 1.232 13 residues pruned to eliminate duplicates Z: 12 7.849 1.996 -0.024 0.382 1.000 0.545 CB 1.378 12 residues pruned to eliminate duplicates Z: 11 8.643 1.995 0.088 0.366 1.000 0.500 CB 1.454 11 residues pruned to eliminate duplicates Z: 6 5.002 1.927 -0.014 0.314 1.000 0.200 N 1.446 6 residues pruned to eliminate duplicates Z: 13 9.335 1.977 0.144 0.384 0.917 0.500 CB 1.469 12 residues pruned to eliminate duplicates 6 1.283 1.115 0.227 0.369 0.800 0.400 N 0.603 ? Z: 6 3.579 1.528 0.550 0.287 0.800 0.600 CB 1.073 6 residues pruned to eliminate duplicates Z: 10 7.270 1.661 0.632 0.391 0.778 0.444 CB 1.290 9 residues pruned to eliminate duplicates Z: 7 5.694 1.608 0.961 0.366 0.667 0.333 O 1.277 7 residues pruned to eliminate duplicates Z: 16 7.932 1.801 0.538 0.328 0.733 0.400 CB 1.218 22 residues pruned to eliminate duplicates Z: 12 12.888 1.999 0.473 0.442 0.909 0.545 CB 1.541 11 residues pruned to eliminate duplicates Z: 7 5.707 1.769 0.310 0.414 0.833 0.500 CA 1.320 7 residues pruned to eliminate duplicates Z: 19 9.974 2.002 0.261 0.378 0.833 0.556 CB 1.273 19 residues pruned to eliminate duplicates Z: 15 9.058 2.082 0.145 0.358 0.857 0.429 CB 1.380 15 residues pruned to eliminate duplicates Z: 13 12.774 2.012 0.634 0.305 0.917 0.333 CA 1.521 13 residues pruned to eliminate duplicates Z: 19 9.461 1.941 0.101 0.496 0.833 0.389 CB 1.257 19 residues pruned to eliminate duplicates Z: 34 17.563 1.998 0.268 0.420 0.848 0.545 CB 1.546 33 residues pruned to eliminate duplicates 6 1.712 1.484 0.325 0.130 0.800 0.400 CB 0.773 ? Z: 6 3.309 1.537 0.434 0.304 0.800 0.600 N 1.044 Z: 6 2.007 1.506 0.231 0.448 0.800 0.600 CB 0.639 6 residues pruned to eliminate duplicates Z: 27 13.954 1.983 0.293 0.426 0.769 0.615 CB 1.497 27 residues pruned to eliminate duplicates Z: 18 9.881 1.890 0.527 0.298 0.765 0.412 N 1.361 18 residues pruned to eliminate duplicates Z: 12 9.448 2.062 0.343 0.320 0.818 0.636 N 1.534 12 residues pruned to eliminate duplicates Z: 15 12.458 1.964 0.500 0.403 0.929 0.500 CB 1.347 15 residues pruned to eliminate duplicates Z: 23 14.575 1.911 0.472 0.381 0.909 0.591 CB 1.379 23 residues pruned to eliminate duplicates Z: 15 17.037 2.096 0.716 0.469 0.857 0.786 N 1.525 15 residues pruned to eliminate duplicates Z: 19 19.887 2.121 0.551 0.580 0.833 0.778 CB 1.584 19 residues pruned to eliminate duplicates Z: 20 18.888 2.093 0.511 0.579 0.895 0.737 CB 1.419 20 residues pruned to eliminate duplicates Z: 19 17.453 2.087 0.537 0.563 0.833 0.778 CB 1.448 19 residues pruned to eliminate duplicates Z: 23 26.539 2.033 0.774 0.656 0.955 0.773 CB 1.422 23 residues pruned to eliminate duplicates Z: 20 19.223 2.034 0.577 0.729 0.895 0.526 CB 1.250 20 residues pruned to eliminate duplicates Z: 29 26.221 2.046 0.551 0.620 0.929 0.714 N 1.502 29 residues pruned to eliminate duplicates Z: 27 19.649 1.994 0.550 0.605 0.885 0.538 CB 1.276 27 residues pruned to eliminate duplicates Z: 19 23.386 1.937 0.712 0.823 0.944 0.611 CB 1.331 19 residues pruned to eliminate duplicates Z: 6 10.246 2.077 1.328 0.778 0.600 0.400 N 1.235 Z: 8 18.190 1.954 0.718 0.748 1.000 0.286 CB 1.641 4 residues pruned to eliminate duplicates Z: 20 23.250 1.951 0.735 0.841 0.842 0.632 N 1.396 30 residues pruned to eliminate duplicates Z: 16 19.951 1.962 0.703 0.814 0.933 0.733 CB 1.258 16 residues pruned to eliminate duplicates Z: 32 19.021 1.886 0.481 0.492 0.935 0.452 CB 1.318 32 residues pruned to eliminate duplicates Z: 7 10.660 1.874 0.494 0.843 1.000 0.500 CB 1.157 7 residues pruned to eliminate duplicates Z: 10 6.833 1.621 0.425 0.525 0.778 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 10 5.851 1.716 0.431 0.394 0.778 0.667 CB 1.143 12 residues pruned to eliminate duplicates Z: 17 21.112 2.072 0.431 0.777 0.938 0.688 CB 1.488 17 residues pruned to eliminate duplicates Z: 15 15.621 2.111 0.448 0.671 0.929 0.857 CA 1.256 15 residues pruned to eliminate duplicates Z: 14 24.236 2.164 0.522 0.880 0.923 0.846 N 1.603 14 residues pruned to eliminate duplicates Z: 16 28.624 2.210 0.639 0.846 0.933 0.733 CB 1.625 16 residues pruned to eliminate duplicates Z: 16 32.987 2.236 0.841 0.837 1.000 0.867 CB 1.547 16 residues pruned to eliminate duplicates Z: 16 32.352 2.201 0.807 0.843 1.000 0.667 CB 1.564 16 residues pruned to eliminate duplicates Z: 15 28.804 2.270 0.782 0.823 0.929 0.714 CB 1.548 15 residues pruned to eliminate duplicates Z: 18 25.685 2.176 0.705 0.738 0.824 0.588 CB 1.647 18 residues pruned to eliminate duplicates Z: 12 14.145 2.175 0.587 0.640 0.727 0.455 N 1.491 12 residues pruned to eliminate duplicates Z: 14 15.778 2.076 0.319 0.585 0.846 0.538 CB 1.742 14 residues pruned to eliminate duplicates Z: 16 29.423 2.206 0.648 0.894 1.000 0.933 CB 1.499 16 residues pruned to eliminate duplicates Z: 11 15.028 2.168 0.593 0.651 0.800 0.600 N 1.495 11 residues pruned to eliminate duplicates Z: 12 25.186 2.128 1.038 0.781 0.909 0.455 CB 1.504 11 residues pruned to eliminate duplicates Z: 18 30.720 2.152 0.796 0.864 1.000 0.765 CB 1.413 19 residues pruned to eliminate duplicates Z: 18 29.227 2.140 0.837 0.866 1.000 0.706 CB 1.321 17 residues pruned to eliminate duplicates Z: 18 30.374 2.128 0.810 0.823 0.941 0.588 CB 1.536 18 residues pruned to eliminate duplicates Z: 18 25.984 2.170 0.555 0.796 1.000 0.765 CB 1.441 18 residues pruned to eliminate duplicates Z: 19 28.092 2.134 0.581 0.770 1.000 0.556 CB 1.545 19 residues pruned to eliminate duplicates Z: 8 6.463 1.737 0.332 0.542 0.857 0.429 CB 1.182 8 residues pruned to eliminate duplicates Z: 8 4.430 1.749 0.121 0.610 0.714 0.286 CB 1.078 Z: 10 8.998 1.561 0.256 0.864 1.000 0.778 N 1.121 6 residues pruned to eliminate duplicates Z: 9 10.346 1.672 0.580 0.853 1.000 0.500 CB 1.023 11 residues pruned to eliminate duplicates Z: 10 8.509 1.592 0.420 0.843 1.000 0.889 N 0.934 10 residues pruned to eliminate duplicates Z: 12 7.003 1.664 0.444 0.658 0.727 0.273 CB 1.043 12 residues pruned to eliminate duplicates Z: 11 7.547 1.671 0.467 0.669 0.900 0.400 N 0.925 7 residues pruned to eliminate duplicates Z: 11 7.875 1.673 0.433 0.866 1.000 0.700 N 0.761 11 residues pruned to eliminate duplicates Z: 12 8.882 1.587 0.728 0.383 0.909 0.455 N 1.217 11 residues pruned to eliminate duplicates Z: 6 4.790 1.964 1.009 0.369 0.800 0.400 CB 0.781 6 residues pruned to eliminate duplicates Z: 20 9.735 2.026 0.544 0.389 0.789 0.526 CB 1.018 20 residues pruned to eliminate duplicates Z: 29 8.502 1.873 0.381 0.293 0.750 0.393 CB 1.044 29 residues pruned to eliminate duplicates Z: 28 12.035 1.858 0.405 0.501 0.778 0.519 CB 1.140 28 residues pruned to eliminate duplicates Z: 14 11.961 1.821 0.753 0.452 0.846 0.462 CB 1.291 14 residues pruned to eliminate duplicates Z: 15 17.585 1.973 0.489 0.788 1.000 0.929 CB 1.242 15 residues pruned to eliminate duplicates Z: 14 16.154 2.041 0.323 0.840 0.923 0.769 CB 1.341 14 residues pruned to eliminate duplicates Z: 15 14.606 1.903 0.463 0.770 0.857 0.643 CB 1.287 15 residues pruned to eliminate duplicates Z: 23 14.522 1.985 0.426 0.547 0.773 0.591 CB 1.352 23 residues pruned to eliminate duplicates Z: 11 14.423 2.017 0.643 0.642 0.900 0.700 N 1.339 13 residues pruned to eliminate duplicates Z: 14 16.333 1.947 0.726 0.747 0.846 0.538 CB 1.278 14 residues pruned to eliminate duplicates Z: 16 13.890 1.916 0.547 0.709 0.733 0.667 CB 1.364 16 residues pruned to eliminate duplicates Z: 14 12.388 1.910 0.437 0.511 0.846 0.615 CB 1.464 14 residues pruned to eliminate duplicates Z: 21 12.361 1.897 0.351 0.610 0.700 0.350 N 1.388 21 residues pruned to eliminate duplicates Z: 9 14.681 1.979 0.936 0.697 0.875 0.500 N 1.293 9 residues pruned to eliminate duplicates Z: 19 13.624 1.961 0.627 0.455 0.722 0.444 N 1.459 19 residues pruned to eliminate duplicates Z: 27 14.016 1.857 0.527 0.497 0.808 0.615 CB 1.204 27 residues pruned to eliminate duplicates Z: 23 7.999 1.811 0.457 0.376 0.682 0.500 N 1.082 23 residues pruned to eliminate duplicates 6 1.550 1.626 0.596 0.446 0.400 0.200 N 0.706 ? Z: 24 19.711 1.970 0.454 0.718 0.826 0.609 CB 1.427 24 residues pruned to eliminate duplicates Z: 25 19.861 1.944 0.545 0.665 0.833 0.583 CB 1.390 25 residues pruned to eliminate duplicates Z: 25 18.274 1.978 0.457 0.594 0.875 0.583 CB 1.352 26 residues pruned to eliminate duplicates Z: 12 13.610 1.967 0.215 0.770 0.909 0.727 CB 1.488 12 residues pruned to eliminate duplicates Z: 9 7.884 2.060 0.353 0.608 1.000 0.500 CB 0.902 9 residues pruned to eliminate duplicates Z: 8 4.613 2.038 -0.042 0.640 0.714 0.571 CB 1.096 8 residues pruned to eliminate duplicates Z: 10 10.697 2.030 0.412 0.576 1.000 0.556 CB 1.156 8 residues pruned to eliminate duplicates Z: 12 15.768 1.994 0.381 0.797 0.909 0.727 CB 1.464 14 residues pruned to eliminate duplicates Z: 6 2.287 1.371 0.373 0.346 0.800 0.200 N 0.803 4 residues pruned to eliminate duplicates Z: 6 3.084 1.508 0.562 0.299 0.800 0.400 CB 0.916 6 residues pruned to eliminate duplicates Z: 8 9.461 2.214 0.377 0.539 0.714 0.429 CB 1.580 8 residues pruned to eliminate duplicates Z: 17 11.870 2.126 0.479 0.371 0.875 0.375 CB 1.239 19 residues pruned to eliminate duplicates Z: 6 2.816 1.601 0.364 0.431 0.600 0.400 CB 1.031 6 residues pruned to eliminate duplicates Z: 33 27.851 2.267 0.478 0.582 0.906 0.656 CB 1.499 33 residues pruned to eliminate duplicates Z: 38 33.839 2.225 0.411 0.635 0.973 0.703 CB 1.605 38 residues pruned to eliminate duplicates Z: 30 26.658 2.262 0.327 0.573 0.966 0.586 CB 1.591 30 residues pruned to eliminate duplicates Z: 27 31.055 2.294 0.356 0.694 1.000 0.846 CB 1.641 27 residues pruned to eliminate duplicates Z: 29 29.516 2.294 0.393 0.614 0.964 0.571 CB 1.625 29 residues pruned to eliminate duplicates Z: 29 29.805 2.266 0.400 0.631 0.964 0.643 CB 1.628 29 residues pruned to eliminate duplicates Z: 30 27.271 2.245 0.517 0.581 0.897 0.621 CB 1.535 30 residues pruned to eliminate duplicates Z: 28 34.239 2.323 0.744 0.631 0.926 0.704 CB 1.553 28 residues pruned to eliminate duplicates Z: 30 28.125 2.308 0.457 0.568 0.931 0.690 CB 1.563 30 residues pruned to eliminate duplicates Z: 30 28.094 2.342 0.487 0.569 0.966 0.586 CB 1.451 30 residues pruned to eliminate duplicates Z: 23 23.203 2.199 0.570 0.590 0.909 0.682 CB 1.447 23 residues pruned to eliminate duplicates Z: 32 28.500 2.305 0.547 0.504 0.935 0.645 CB 1.528 32 residues pruned to eliminate duplicates Z: 31 28.543 2.255 0.487 0.561 0.900 0.633 CB 1.628 31 residues pruned to eliminate duplicates Z: 29 26.217 2.139 0.590 0.711 0.857 0.571 CB 1.404 29 residues pruned to eliminate duplicates Z: 32 26.539 2.239 0.447 0.562 0.935 0.613 CB 1.481 32 residues pruned to eliminate duplicates Z: 32 25.279 2.270 0.546 0.545 0.903 0.645 CB 1.371 32 residues pruned to eliminate duplicates Z: 26 24.021 2.169 0.679 0.552 0.880 0.560 CB 1.426 26 residues pruned to eliminate duplicates Z: 36 21.207 2.153 0.304 0.471 0.857 0.457 CB 1.535 36 residues pruned to eliminate duplicates Z: 38 35.993 2.236 0.606 0.591 0.919 0.541 CB 1.644 38 residues pruned to eliminate duplicates Z: 36 37.032 2.312 0.487 0.610 0.971 0.686 CB 1.688 36 residues pruned to eliminate duplicates Z: 37 37.238 2.250 0.689 0.611 0.944 0.694 CB 1.557 37 residues pruned to eliminate duplicates Z: 20 30.496 2.178 0.390 0.908 1.000 0.947 CB 1.641 20 residues pruned to eliminate duplicates Z: 13 15.681 2.014 0.798 0.504 0.833 0.333 CB 1.495 11 residues pruned to eliminate duplicates Z: 19 25.017 2.157 0.427 0.880 0.889 0.389 CB 1.561 19 residues pruned to eliminate duplicates Z: 40 27.801 2.135 0.534 0.582 0.872 0.487 CB 1.441 40 residues pruned to eliminate duplicates Z: 12 11.581 1.958 0.719 0.719 0.727 0.545 CB 1.170 12 residues pruned to eliminate duplicates Z: 43 31.320 2.153 0.521 0.584 0.881 0.595 CB 1.546 43 residues pruned to eliminate duplicates Z: 42 32.460 2.159 0.550 0.642 0.878 0.634 CB 1.511 44 residues pruned to eliminate duplicates Z: 22 25.200 1.989 0.619 0.814 0.952 0.333 CB 1.365 21 residues pruned to eliminate duplicates Z: 13 13.431 1.946 0.697 0.784 0.917 0.667 CB 0.997 12 residues pruned to eliminate duplicates Z: 22 31.713 2.130 0.594 0.865 0.952 0.667 CB 1.568 22 residues pruned to eliminate duplicates Z: 6 3.307 1.642 0.401 0.216 0.800 0.200 CB 1.122 Z: 6 8.469 1.785 0.792 0.770 0.800 0.600 CB 1.165 5 residues pruned to eliminate duplicates Z: 7 5.717 1.863 0.847 0.805 1.000 0.333 CB 0.520 7 residues pruned to eliminate duplicates Z: 10 6.983 1.682 1.115 0.404 0.778 0.444 CB 0.931 6 residues pruned to eliminate duplicates Z: 7 7.264 1.829 1.079 0.653 0.667 0.333 CB 1.014 7 residues pruned to eliminate duplicates Z: 16 5.161 1.663 0.156 0.338 0.800 0.533 N 1.034 6 residues pruned to eliminate duplicates 320 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 7 E: 9 F: 7 G: 13 H: 6 I: 6 J: 9 K: 6 L: 6 M: 8 N: 14 O: 52 P: 8 Q: 19 R: 13 S: 50 T: 40 U: 12 V: 13 CC for partial structure against native data = 18.19 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.566, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.691, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.682, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.678, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3436 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 680 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 38 32.029 2.303 0.490 0.601 0.892 0.649 CB 1.563 B: 10 11.523 1.889 0.260 0.509 1.000 0.556 CB 1.599 C: 21 23.518 2.066 0.376 0.860 1.000 0.850 CB 1.361 17 residues pruned to eliminate duplicates D: 19 25.114 2.155 0.516 0.852 0.889 0.611 CB 1.508 19 residues pruned to eliminate duplicates E: 17 35.029 2.379 0.579 0.934 0.938 0.812 CB 1.734 17 residues pruned to eliminate duplicates F: 9 7.171 1.884 0.013 0.497 1.000 0.625 CB 1.332 G: 18 26.101 1.996 0.511 0.885 1.000 0.824 CB 1.515 H: 18 29.612 2.228 0.441 0.886 0.941 0.706 CB 1.715 I: 11 12.907 1.961 0.263 0.808 0.900 0.800 CB 1.401 J: 15 20.628 1.945 0.540 0.865 0.929 0.857 CA 1.453 15 residues pruned to eliminate duplicates K: 37 32.083 2.293 0.376 0.636 0.917 0.667 CB 1.627 37 residues pruned to eliminate duplicates L: 18 25.446 2.120 0.678 0.866 1.000 0.647 CB 1.270 18 residues pruned to eliminate duplicates M: 16 33.873 2.363 0.396 0.900 1.000 0.867 CB 1.893 16 residues pruned to eliminate duplicates N: 15 30.866 2.247 0.586 0.866 0.929 0.643 CB 1.825 15 residues pruned to eliminate duplicates O: 6 12.422 2.100 0.617 0.735 0.800 0.600 CB 1.656 P: 8 2.838 1.637 0.169 0.314 0.714 0.429 N 0.963 Q: 8 9.023 1.932 0.490 0.475 0.857 0.571 CB 1.417 R: 22 32.887 2.206 0.674 0.804 1.000 0.810 CB 1.491 22 residues pruned to eliminate duplicates S: 9 12.207 1.798 0.416 0.847 1.000 0.875 CB 1.259 7 residues pruned to eliminate duplicates T: 8 6.553 1.937 0.366 0.555 0.857 0.571 CB 1.035 8 residues pruned to eliminate duplicates U: 18 32.786 2.231 0.703 0.896 1.000 0.647 CB 1.499 18 residues pruned to eliminate duplicates V: 6 2.896 1.810 0.088 0.600 0.600 0.400 CB 0.997 W: 6 14.598 2.303 0.621 0.555 1.000 0.800 CA 1.657 6 residues pruned to eliminate duplicates X: 18 30.964 2.213 0.659 0.816 0.882 0.824 N 1.761 18 residues pruned to eliminate duplicates Y: 14 25.879 2.048 0.820 0.880 1.000 0.846 CB 1.396 14 residues pruned to eliminate duplicates Z: 11 9.058 2.012 0.445 0.420 0.700 0.400 CB 1.531 9 residues pruned to eliminate duplicates Z: 7 4.943 2.056 0.155 0.373 1.000 0.333 CB 0.973 Z: 21 34.459 2.231 0.657 0.828 1.000 0.750 CB 1.570 21 residues pruned to eliminate duplicates Z: 9 4.085 1.759 0.255 0.337 0.750 0.375 CB 1.042 Z: 7 2.498 1.617 0.125 0.368 0.667 0.500 CB 0.969 Z: 12 7.742 2.052 0.267 0.909 1.000 0.909 CB 0.637 Z: 39 31.470 2.260 0.429 0.644 0.895 0.658 CB 1.544 48 residues pruned to eliminate duplicates Z: 21 33.026 2.153 0.497 0.901 0.950 0.800 CB 1.721 20 residues pruned to eliminate duplicates Z: 22 29.727 2.184 0.433 0.866 1.000 0.857 CB 1.517 22 residues pruned to eliminate duplicates Z: 22 29.054 1.950 0.870 0.882 0.952 0.810 CB 1.321 18 residues pruned to eliminate duplicates Z: 9 12.743 1.896 0.576 0.835 1.000 0.750 O 1.129 9 residues pruned to eliminate duplicates Z: 12 7.743 1.691 0.136 0.514 0.909 0.455 N 1.319 12 residues pruned to eliminate duplicates Z: 16 34.854 2.192 0.872 0.886 1.000 0.800 N 1.581 16 residues pruned to eliminate duplicates Z: 6 8.063 1.632 0.368 0.794 1.000 0.800 CB 1.249 Z: 6 4.459 1.749 0.668 0.405 0.800 0.600 CB 0.944 Z: 10 5.442 1.773 0.344 0.263 0.889 0.556 CB 1.122 9 residues pruned to eliminate duplicates Z: 46 29.895 2.089 0.516 0.540 0.911 0.644 CB 1.484 46 residues pruned to eliminate duplicates Z: 12 6.547 1.856 0.506 0.376 0.727 0.545 CB 1.109 12 residues pruned to eliminate duplicates Z: 11 11.532 1.862 0.273 0.811 0.900 0.800 CB 1.304 Z: 11 11.877 1.573 0.972 0.821 0.800 0.800 N 1.146 11 residues pruned to eliminate duplicates Z: 12 3.432 1.874 0.177 0.330 0.636 0.364 CB 0.889 Z: 20 10.862 1.775 0.428 0.338 0.842 0.421 CB 1.392 13 residues pruned to eliminate duplicates Z: 22 24.001 2.135 0.396 0.858 0.905 0.714 CB 1.430 22 residues pruned to eliminate duplicates Z: 7 9.667 1.774 0.443 0.688 1.000 0.667 CB 1.297 Z: 6 7.292 1.723 0.490 0.635 0.800 0.600 CB 1.398 Z: 16 23.998 2.250 0.200 0.885 1.000 0.733 CB 1.658 16 residues pruned to eliminate duplicates 6 1.074 1.290 0.570 0.322 0.800 0.400 CB 0.361 ? Z: 17 32.264 2.261 0.661 0.879 0.938 0.812 CB 1.661 17 residues pruned to eliminate duplicates Z: 17 29.876 1.985 0.767 0.867 1.000 0.688 CB 1.558 17 residues pruned to eliminate duplicates Z: 23 30.309 2.154 0.411 0.882 1.000 0.727 CB 1.539 23 residues pruned to eliminate duplicates Z: 10 15.693 2.167 0.336 0.827 0.889 0.778 CA 1.532 10 residues pruned to eliminate duplicates Z: 7 3.214 1.950 -0.075 0.293 0.667 0.667 CB 1.375 Z: 6 7.605 1.949 0.606 0.563 0.800 0.600 CA 1.278 Z: 45 24.463 2.127 0.326 0.544 0.886 0.591 CB 1.412 45 residues pruned to eliminate duplicates Z: 9 6.489 1.810 0.398 0.638 0.750 0.750 CB 1.062 Z: 9 7.821 1.785 0.317 0.454 1.000 0.625 CB 1.234 9 residues pruned to eliminate duplicates Z: 34 26.962 2.234 0.365 0.532 0.879 0.576 CB 1.697 34 residues pruned to eliminate duplicates Z: 6 6.000 2.052 0.256 0.761 1.000 0.800 CB 0.825 Z: 41 18.013 2.057 0.296 0.432 0.825 0.550 CB 1.390 42 residues pruned to eliminate duplicates Z: 17 8.618 2.004 0.176 0.310 1.000 0.312 CB 1.128 8 residues pruned to eliminate duplicates Z: 6 8.491 1.804 0.574 0.811 1.000 0.800 CB 1.020 Z: 15 19.464 1.913 0.882 0.759 0.857 0.429 CB 1.339 15 residues pruned to eliminate duplicates Z: 10 2.835 1.671 0.132 0.374 0.556 0.444 CB 1.029 Z: 19 36.175 2.251 0.722 0.864 0.944 0.722 CB 1.707 19 residues pruned to eliminate duplicates Z: 17 24.434 2.199 0.688 0.897 1.000 0.875 CB 1.178 17 residues pruned to eliminate duplicates Z: 6 3.665 1.707 -0.041 0.272 0.800 0.400 CB 1.622 Z: 6 3.589 1.672 0.121 0.666 0.800 0.600 CB 0.918 Z: 7 4.245 1.586 0.272 0.475 0.833 0.667 CB 1.057 7 0.905 1.214 0.967 0.270 0.500 0.333 N 0.402 ? Z: 13 8.847 2.075 0.197 0.833 1.000 0.833 CB 0.771 Z: 6 2.036 1.330 1.020 0.300 0.600 0.400 CB 0.707 Z: 15 9.432 1.922 0.397 0.443 0.786 0.429 CB 1.267 6 1.691 1.623 0.271 0.736 0.600 0.600 CB 0.494 ? Z: 7 4.822 1.964 -0.191 0.492 1.000 0.500 CB 1.249 Z: 7 3.232 1.859 -0.010 0.413 0.833 0.667 CB 0.943 Z: 35 15.713 2.035 0.280 0.442 0.765 0.559 CB 1.435 35 residues pruned to eliminate duplicates Z: 8 5.490 1.932 0.082 0.551 0.857 0.429 CB 1.102 Z: 7 9.223 1.836 0.457 0.625 0.833 0.667 CB 1.501 Z: 9 3.931 1.814 0.193 0.233 0.625 0.500 CB 1.402 Z: 7 5.232 2.069 0.401 0.790 1.000 1.000 CB 0.571 Z: 7 2.769 1.255 0.755 0.708 0.667 0.500 N 0.637 Z: 8 2.929 1.816 0.535 0.398 0.714 0.429 CB 0.619 Z: 7 6.643 2.164 0.283 0.394 0.833 0.333 CB 1.311 Z: 10 7.188 1.902 0.330 0.409 0.889 0.444 CB 1.172 7 residues pruned to eliminate duplicates Z: 21 31.488 2.054 0.911 0.887 1.000 0.800 CB 1.293 27 residues pruned to eliminate duplicates Z: 12 10.562 2.048 0.559 0.767 0.818 0.636 CB 0.962 13 residues pruned to eliminate duplicates Z: 9 2.655 1.616 0.241 0.214 0.500 0.125 N 1.312 Z: 10 12.356 1.561 0.538 0.882 1.000 0.778 N 1.241 Z: 16 13.284 1.860 0.653 0.863 0.867 0.667 CB 0.944 11 residues pruned to eliminate duplicates 7 1.840 1.677 -0.227 0.421 0.667 0.500 CB 0.944 ? Z: 8 2.407 1.672 0.756 0.481 0.714 0.714 CB 0.442 8 residues pruned to eliminate duplicates Z: 14 13.447 1.852 0.702 0.597 0.846 0.462 CB 1.275 14 residues pruned to eliminate duplicates Z: 7 7.752 1.847 0.417 0.602 1.000 0.667 CB 1.097 Z: 9 6.201 1.639 0.539 0.385 0.750 0.375 N 1.310 Z: 15 9.886 1.955 0.514 0.497 0.786 0.429 CB 1.140 15 residues pruned to eliminate duplicates Z: 6 5.878 1.612 0.518 0.597 0.800 0.800 O 1.224 Z: 35 20.256 2.078 0.321 0.466 0.941 0.559 CB 1.393 35 residues pruned to eliminate duplicates Z: 37 30.387 2.233 0.393 0.586 0.917 0.722 CB 1.634 37 residues pruned to eliminate duplicates Z: 9 6.943 1.876 0.165 0.406 0.875 0.500 CB 1.416 Z: 6 5.226 1.944 0.384 0.659 1.000 0.800 CB 0.750 8 residues pruned to eliminate duplicates Z: 11 5.393 2.011 0.039 0.491 0.700 0.400 CB 1.177 11 residues pruned to eliminate duplicates Z: 6 13.120 1.976 0.656 0.584 1.000 0.800 O 1.655 6 residues pruned to eliminate duplicates Z: 7 4.921 1.682 0.289 0.468 0.833 0.500 CB 1.149 Z: 8 4.543 1.697 0.313 0.393 0.714 0.429 O 1.208 Z: 6 6.329 1.448 0.941 0.767 0.800 0.600 CB 0.994 7 residues pruned to eliminate duplicates Z: 6 3.724 1.301 0.536 0.615 0.800 0.800 CA 0.935 Z: 24 9.957 1.791 0.353 0.329 0.870 0.391 CB 1.189 24 residues pruned to eliminate duplicates Z: 6 4.358 1.881 0.329 0.481 0.600 0.600 CB 1.325 Z: 7 2.415 1.741 -0.013 0.343 0.667 0.333 N 1.021 Z: 7 9.163 1.871 0.497 0.671 1.000 0.667 CB 1.140 9 residues pruned to eliminate duplicates Z: 8 5.049 1.855 0.736 0.835 0.857 0.571 CB 0.518 8 residues pruned to eliminate duplicates Z: 18 11.643 1.849 0.585 0.484 0.824 0.353 CB 1.189 18 residues pruned to eliminate duplicates Z: 12 2.932 1.453 0.376 0.252 0.727 0.364 CB 0.809 12 residues pruned to eliminate duplicates Z: 13 6.695 1.769 -0.036 0.514 1.000 0.750 CB 1.118 12 residues pruned to eliminate duplicates Z: 11 10.009 1.803 0.896 0.520 0.700 0.600 N 1.297 11 residues pruned to eliminate duplicates Z: 10 6.573 1.782 0.177 0.506 0.778 0.222 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 15.871 2.136 0.562 0.558 0.800 0.700 N 1.778 11 residues pruned to eliminate duplicates Z: 7 3.529 1.394 0.565 0.397 0.833 0.500 N 0.884 Z: 10 4.943 1.649 0.309 0.733 0.667 0.444 N 0.928 10 residues pruned to eliminate duplicates Z: 6 2.369 1.444 0.146 0.325 0.800 0.600 N 0.970 Z: 15 13.115 1.963 0.361 0.557 0.857 0.714 CB 1.448 15 residues pruned to eliminate duplicates Z: 6 2.137 1.760 -0.111 0.291 0.800 0.200 N 0.964 Z: 21 10.253 2.010 0.268 0.342 0.800 0.300 CB 1.335 21 residues pruned to eliminate duplicates Z: 9 2.740 1.399 0.264 0.272 0.750 0.375 CB 0.946 Z: 10 11.137 1.998 0.386 0.820 0.778 0.667 CB 1.306 10 residues pruned to eliminate duplicates Z: 16 30.199 2.204 0.512 0.874 1.000 0.867 CB 1.702 16 residues pruned to eliminate duplicates Z: 7 2.246 1.697 -0.036 0.326 0.500 0.333 CB 1.358 Z: 7 5.101 1.503 0.612 0.813 1.000 0.500 CB 0.654 7 residues pruned to eliminate duplicates Z: 17 4.741 1.669 0.143 0.372 0.812 0.438 CB 0.877 17 residues pruned to eliminate duplicates Z: 7 3.518 1.486 0.302 0.334 0.833 0.500 N 1.068 Z: 6 5.659 1.638 0.407 0.458 1.000 0.600 N 1.146 Z: 6 4.470 1.549 0.550 0.658 0.800 0.800 CB 0.899 Z: 17 4.675 1.898 0.455 0.855 0.938 0.750 CB 0.333 14 residues pruned to eliminate duplicates Z: 9 3.830 1.859 0.473 0.400 0.750 0.500 CB 0.732 Z: 7 5.779 1.610 0.640 0.627 0.833 0.833 CB 0.952 10 residues pruned to eliminate duplicates Z: 6 4.151 1.734 0.425 0.346 0.800 0.600 CB 1.110 Z: 9 9.275 1.761 0.670 0.651 0.875 0.625 N 1.107 9 residues pruned to eliminate duplicates Z: 7 2.263 1.487 0.384 0.369 0.667 0.333 CB 0.775 Z: 7 5.172 1.733 -0.028 0.512 0.833 0.833 N 1.486 6 residues pruned to eliminate duplicates Z: 7 2.643 1.485 0.044 0.303 0.833 0.333 CB 1.040 5 residues pruned to eliminate duplicates Z: 6 8.059 1.671 0.394 0.877 1.000 0.800 CA 1.124 6 residues pruned to eliminate duplicates Z: 6 3.404 1.406 0.404 0.604 0.800 0.400 CB 0.872 Z: 7 5.997 1.289 0.733 0.703 0.833 0.500 CB 1.094 Z: 6 11.811 1.943 0.599 0.832 1.000 1.000 CB 1.276 6 residues pruned to eliminate duplicates Z: 6 3.205 1.363 0.261 0.669 0.800 0.600 C 0.891 Z: 6 3.085 1.231 0.813 0.306 1.000 0.400 N 0.767 Z: 10 5.362 1.699 0.743 0.858 0.889 0.778 CB 0.500 9 residues pruned to eliminate duplicates Z: 17 6.842 1.916 0.300 0.390 0.750 0.500 CB 1.029 17 residues pruned to eliminate duplicates Z: 8 2.920 1.843 0.476 0.198 0.571 0.571 CB 1.018 8 residues pruned to eliminate duplicates Z: 6 3.502 1.371 0.401 0.492 0.800 0.600 N 1.027 Z: 7 2.591 1.256 0.244 0.497 0.833 0.333 N 0.815 Z: 10 3.915 1.663 0.477 0.195 0.667 0.222 CB 1.146 Z: 13 4.365 1.477 0.496 0.327 0.750 0.500 N 0.920 Z: 11 5.621 1.582 0.323 0.878 0.900 0.600 N 0.684 9 residues pruned to eliminate duplicates Z: 14 8.088 1.953 0.316 0.625 0.846 0.692 CB 0.917 13 residues pruned to eliminate duplicates 7 1.308 1.576 0.204 0.412 0.333 0.333 CB 0.925 ? Z: 9 9.077 1.770 0.514 0.625 0.875 0.875 CB 1.217 Z: 7 2.689 1.951 0.320 0.552 0.833 0.667 CB 0.486 7 residues pruned to eliminate duplicates 7 1.641 1.741 -0.246 0.364 1.000 0.500 CB 0.590 ? Z: 16 24.445 2.077 0.743 0.824 0.933 0.667 CB 1.411 16 residues pruned to eliminate duplicates Z: 17 11.212 1.988 -0.074 0.808 0.938 0.875 CB 1.242 17 residues pruned to eliminate duplicates Z: 19 9.505 1.544 1.154 0.299 0.833 0.389 CB 1.012 Z: 9 10.353 1.721 0.722 0.623 0.750 0.750 CB 1.467 Z: 7 4.229 1.930 -0.083 0.563 0.833 0.667 CB 1.101 Z: 7 2.382 1.652 0.798 0.184 0.500 0.333 N 0.957 Z: 8 9.943 1.853 0.533 0.656 1.000 0.714 CB 1.145 8 residues pruned to eliminate duplicates Z: 9 3.960 1.736 0.118 0.401 0.625 0.625 CB 1.281 9 residues pruned to eliminate duplicates Z: 6 3.251 1.561 0.408 0.451 1.000 0.400 CB 0.695 Z: 8 4.542 1.421 0.438 0.452 0.857 0.286 N 1.029 Z: 8 5.784 1.257 0.962 0.659 0.857 0.857 N 0.892 Z: 6 4.185 1.975 -0.269 0.405 1.000 0.400 CB 1.432 6 residues pruned to eliminate duplicates Z: 38 31.441 2.230 0.431 0.642 0.919 0.730 CB 1.544 38 residues pruned to eliminate duplicates Z: 8 4.521 1.814 -0.007 0.430 0.857 0.714 CB 1.190 6 residues pruned to eliminate duplicates Z: 7 4.791 1.734 0.415 0.622 0.667 0.333 CB 1.065 Z: 7 2.375 1.192 0.178 0.593 0.833 0.500 O 0.758 Z: 7 3.137 1.348 0.668 0.463 0.833 0.500 N 0.710 Z: 8 7.952 2.128 0.294 0.691 0.857 0.857 CB 1.069 8 residues pruned to eliminate duplicates Z: 11 2.430 1.481 -0.090 0.343 0.600 0.400 CB 1.128 9 residues pruned to eliminate duplicates Z: 10 13.497 1.863 0.370 0.786 1.000 0.667 CB 1.371 11 residues pruned to eliminate duplicates Z: 18 20.903 2.019 0.752 0.858 0.824 0.706 CB 1.281 18 residues pruned to eliminate duplicates Z: 15 4.546 1.769 0.152 0.350 0.643 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 9 3.892 1.649 0.476 0.508 0.875 0.500 CB 0.641 9 residues pruned to eliminate duplicates Z: 6 4.231 1.667 0.524 0.299 0.800 0.400 CB 1.165 6 1.863 1.421 0.335 0.303 0.600 0.400 CB 0.911 ? Z: 37 16.171 1.982 0.140 0.482 0.861 0.556 CB 1.410 37 residues pruned to eliminate duplicates Z: 6 4.118 1.865 0.384 0.180 0.800 0.200 CB 1.311 6 residues pruned to eliminate duplicates Z: 6 3.112 1.287 0.267 0.425 1.000 0.800 CB 0.923 Z: 8 2.536 1.330 -0.032 0.352 1.000 0.571 CB 0.874 Z: 9 2.660 1.237 0.225 0.332 0.750 0.375 N 0.994 Z: 9 2.185 1.433 0.336 0.219 0.750 0.375 CB 0.748 9 residues pruned to eliminate duplicates Z: 8 2.857 1.371 0.322 0.400 0.857 0.429 N 0.773 7 residues pruned to eliminate duplicates Z: 11 3.860 1.876 0.297 0.447 0.700 0.500 CB 0.757 11 residues pruned to eliminate duplicates Z: 9 2.712 1.541 0.007 0.332 0.750 0.625 CB 0.991 Z: 8 11.527 1.834 0.341 0.706 1.000 0.714 O 1.470 7 residues pruned to eliminate duplicates Z: 8 4.501 1.496 0.403 0.369 0.857 0.286 CB 1.088 Z: 20 14.753 1.968 0.383 0.579 0.842 0.684 CB 1.368 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.183 1.648 0.170 0.262 1.000 0.286 CB 0.819 8 residues pruned to eliminate duplicates 6 1.696 1.623 0.022 0.198 1.000 0.400 CB 0.655 ? Z: 6 2.538 1.587 0.339 0.495 0.800 0.600 CB 0.671 6 residues pruned to eliminate duplicates Z: 9 7.234 1.768 0.462 0.431 0.875 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 10 4.295 1.734 0.248 0.363 0.889 0.333 CB 0.863 10 residues pruned to eliminate duplicates Z: 8 6.280 1.759 0.314 0.435 1.000 0.286 CB 1.098 8 residues pruned to eliminate duplicates Z: 8 6.280 1.862 0.244 0.458 0.857 0.286 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 5.940 1.895 0.213 0.432 0.857 0.429 CB 1.223 8 residues pruned to eliminate duplicates Z: 8 7.210 1.604 0.400 0.779 0.857 0.571 CB 1.107 Z: 8 6.822 1.823 0.324 0.784 0.857 0.714 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 9.641 1.874 0.298 0.853 1.000 1.000 CB 1.107 8 residues pruned to eliminate duplicates Z: 7 9.418 1.982 0.394 0.858 1.000 0.833 CB 1.025 7 residues pruned to eliminate duplicates Z: 11 5.713 1.894 0.552 0.523 0.900 0.500 CB 0.668 11 residues pruned to eliminate duplicates Z: 9 9.458 1.855 0.689 0.496 0.875 0.500 CB 1.224 Z: 7 7.296 1.770 0.913 0.486 0.833 0.667 CB 1.070 8 residues pruned to eliminate duplicates Z: 6 5.463 1.427 0.448 0.609 1.000 1.000 CB 1.065 4 residues pruned to eliminate duplicates Z: 6 5.933 1.601 0.625 0.426 0.800 0.400 CB 1.377 6 residues pruned to eliminate duplicates Z: 9 9.373 1.987 0.366 0.464 0.875 0.375 CB 1.447 10 residues pruned to eliminate duplicates Z: 6 6.031 1.801 0.413 0.380 1.000 0.400 CB 1.204 6 residues pruned to eliminate duplicates Z: 9 10.991 1.983 0.146 0.603 1.000 0.500 CB 1.550 9 residues pruned to eliminate duplicates Z: 8 9.766 2.041 0.219 0.565 0.857 0.571 CB 1.625 8 residues pruned to eliminate duplicates Z: 8 6.574 2.048 -0.054 0.632 0.857 0.571 CB 1.322 8 residues pruned to eliminate duplicates Z: 6 5.794 1.744 0.254 0.345 1.000 0.800 CB 1.402 Z: 8 8.709 1.455 0.675 0.697 1.000 0.571 CB 1.129 Z: 6 6.661 1.688 0.688 0.651 0.800 0.800 CB 1.135 6 residues pruned to eliminate duplicates Z: 6 10.524 1.744 0.723 0.690 1.000 0.800 N 1.316 8 residues pruned to eliminate duplicates Z: 6 13.233 1.866 0.734 0.715 1.000 0.800 CB 1.506 6 residues pruned to eliminate duplicates Z: 6 2.364 1.532 0.161 0.156 0.800 0.400 O 1.133 6 residues pruned to eliminate duplicates Z: 9 5.208 1.913 0.093 0.415 0.875 0.375 CB 1.099 7 residues pruned to eliminate duplicates Z: 6 9.421 1.827 0.672 0.529 1.000 0.800 CB 1.340 Z: 6 3.957 1.968 -0.440 0.618 1.000 0.600 CB 1.436 6 residues pruned to eliminate duplicates Z: 18 10.604 2.108 0.182 0.455 0.882 0.471 CB 1.225 18 residues pruned to eliminate duplicates Z: 16 10.617 2.168 0.236 0.370 0.867 0.400 CB 1.356 16 residues pruned to eliminate duplicates Z: 14 8.620 2.170 0.088 0.438 0.923 0.385 CB 1.170 14 residues pruned to eliminate duplicates Z: 21 12.127 2.080 0.278 0.444 0.950 0.550 CB 1.137 21 residues pruned to eliminate duplicates Z: 6 4.514 1.597 0.546 0.428 1.000 0.800 CA 0.881 Z: 6 4.261 1.494 1.012 0.507 0.800 0.600 N 0.787 Z: 6 3.255 1.528 0.441 0.374 1.000 0.400 N 0.756 6 0.891 1.439 -0.177 0.241 0.600 0.000 CB 0.756 ? Z: 7 14.405 2.104 0.596 0.494 1.000 0.500 O 1.762 7 residues pruned to eliminate duplicates Z: 22 15.465 1.981 0.337 0.487 0.905 0.571 CB 1.427 22 residues pruned to eliminate duplicates Z: 23 12.058 1.777 0.580 0.417 0.864 0.591 CB 1.157 23 residues pruned to eliminate duplicates Z: 8 5.935 1.808 0.185 0.400 0.857 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 24 29.464 2.096 0.577 0.715 1.000 0.826 CB 1.530 24 residues pruned to eliminate duplicates Z: 35 20.607 2.066 0.532 0.475 0.794 0.559 CB 1.442 35 residues pruned to eliminate duplicates Z: 21 21.709 2.006 0.610 0.621 0.900 0.550 CB 1.490 21 residues pruned to eliminate duplicates Z: 14 13.458 1.940 0.657 0.520 0.923 0.462 CB 1.234 14 residues pruned to eliminate duplicates Z: 36 21.080 2.053 0.496 0.497 0.857 0.514 CB 1.357 36 residues pruned to eliminate duplicates Z: 27 30.341 2.068 0.569 0.689 1.000 0.731 CB 1.542 27 residues pruned to eliminate duplicates Z: 29 24.231 2.007 0.577 0.552 0.964 0.679 CB 1.427 29 residues pruned to eliminate duplicates Z: 15 21.060 1.964 0.818 0.832 0.929 0.786 CB 1.275 15 residues pruned to eliminate duplicates Z: 15 19.496 1.978 0.896 0.792 0.929 0.857 CB 1.158 15 residues pruned to eliminate duplicates Z: 17 14.523 1.855 0.588 0.622 0.938 0.625 CB 1.172 17 residues pruned to eliminate duplicates Z: 16 16.395 1.985 0.664 0.652 0.800 0.667 CB 1.391 16 residues pruned to eliminate duplicates Z: 35 20.752 1.989 0.361 0.575 0.882 0.588 CB 1.386 35 residues pruned to eliminate duplicates Z: 10 7.296 1.795 0.810 0.463 0.667 0.444 CB 1.166 10 residues pruned to eliminate duplicates Z: 32 21.550 1.986 0.470 0.600 0.871 0.548 N 1.384 32 residues pruned to eliminate duplicates Z: 16 18.668 2.005 0.764 0.777 0.867 0.733 CB 1.231 16 residues pruned to eliminate duplicates Z: 16 24.567 1.984 0.883 0.882 1.000 0.867 CB 1.228 18 residues pruned to eliminate duplicates Z: 21 18.957 1.977 0.500 0.846 0.950 0.750 CB 1.117 21 residues pruned to eliminate duplicates Z: 9 6.123 1.851 0.106 0.579 0.875 0.750 CB 1.120 9 residues pruned to eliminate duplicates Z: 11 8.441 1.816 0.558 0.445 0.800 0.500 N 1.248 9 residues pruned to eliminate duplicates 6 1.991 1.297 0.309 0.361 0.800 0.800 N 0.761 ? Z: 8 17.523 2.294 0.255 0.868 1.000 0.857 CA 1.681 8 residues pruned to eliminate duplicates Z: 18 30.423 2.291 0.488 0.883 0.941 0.706 CB 1.662 18 residues pruned to eliminate duplicates Z: 18 32.647 2.236 0.622 0.850 0.941 0.647 CA 1.718 18 residues pruned to eliminate duplicates Z: 17 30.797 2.279 0.688 0.824 0.938 0.750 CB 1.612 17 residues pruned to eliminate duplicates Z: 19 32.495 2.228 0.686 0.854 0.944 0.722 CB 1.595 19 residues pruned to eliminate duplicates Z: 20 26.318 2.097 0.626 0.726 0.947 0.737 CB 1.524 20 residues pruned to eliminate duplicates Z: 19 37.472 2.226 0.910 0.861 0.944 0.833 CB 1.616 18 residues pruned to eliminate duplicates Z: 17 31.765 2.217 0.712 0.886 0.938 0.688 CB 1.610 17 residues pruned to eliminate duplicates Z: 14 17.199 2.079 0.538 0.700 0.846 0.538 N 1.469 14 residues pruned to eliminate duplicates Z: 15 21.601 2.094 0.746 0.684 0.929 0.643 CB 1.437 15 residues pruned to eliminate duplicates Z: 17 31.983 2.222 0.731 0.897 0.938 0.812 CB 1.587 17 residues pruned to eliminate duplicates Z: 20 28.902 2.120 0.774 0.788 1.000 0.789 CB 1.368 20 residues pruned to eliminate duplicates Z: 21 26.809 2.097 0.537 0.773 0.950 0.650 CB 1.538 21 residues pruned to eliminate duplicates Z: 10 17.609 2.132 0.689 0.766 0.889 0.667 CB 1.448 10 residues pruned to eliminate duplicates Z: 13 13.528 1.964 0.788 0.705 0.833 0.417 CB 1.108 13 residues pruned to eliminate duplicates Z: 18 25.105 2.190 0.530 0.797 1.000 0.765 CB 1.401 18 residues pruned to eliminate duplicates Z: 9 17.703 2.202 0.475 0.735 0.875 0.500 CB 1.784 9 residues pruned to eliminate duplicates Z: 8 5.856 1.644 0.291 0.599 0.857 0.429 CB 1.108 8 residues pruned to eliminate duplicates Z: 8 8.274 1.678 0.508 0.666 1.000 0.571 CB 1.060 8 residues pruned to eliminate duplicates Z: 10 7.243 1.577 0.504 0.559 0.889 0.556 N 1.081 10 residues pruned to eliminate duplicates Z: 15 9.718 1.697 0.310 0.633 0.857 0.429 N 1.204 13 residues pruned to eliminate duplicates Z: 6 8.445 1.719 0.422 0.688 1.000 0.800 N 1.301 6 residues pruned to eliminate duplicates Z: 7 5.936 1.690 0.560 0.690 1.000 0.333 N 0.773 7 residues pruned to eliminate duplicates Z: 12 8.489 1.726 0.527 0.679 0.818 0.636 N 1.006 13 residues pruned to eliminate duplicates Z: 9 9.661 1.696 0.605 0.834 1.000 0.500 N 0.940 9 residues pruned to eliminate duplicates Z: 13 5.002 1.876 0.382 0.304 0.667 0.250 CB 1.039 13 residues pruned to eliminate duplicates Z: 11 8.456 1.935 0.441 0.309 0.900 0.300 CB 1.317 11 residues pruned to eliminate duplicates Z: 6 3.450 1.329 0.725 0.473 0.800 0.400 N 0.864 5 residues pruned to eliminate duplicates Z: 6 2.161 1.584 0.464 0.258 0.600 0.200 CB 0.916 6 residues pruned to eliminate duplicates Z: 17 12.716 1.901 0.431 0.519 1.000 0.625 CB 1.147 16 residues pruned to eliminate duplicates Z: 6 2.426 1.540 0.046 0.376 0.800 0.400 CA 0.961 Z: 14 10.762 1.836 0.280 0.814 0.923 0.769 CB 1.048 14 residues pruned to eliminate duplicates Z: 6 6.851 1.807 0.433 0.813 0.800 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 13 9.032 1.784 0.092 0.895 1.000 1.000 CB 0.960 11 residues pruned to eliminate duplicates Z: 14 14.448 1.880 0.296 0.842 1.000 0.846 CB 1.225 14 residues pruned to eliminate duplicates Z: 27 12.221 1.863 0.285 0.502 0.885 0.500 CB 1.129 38 residues pruned to eliminate duplicates Z: 16 20.231 1.874 0.664 0.843 0.933 0.667 CB 1.337 16 residues pruned to eliminate duplicates Z: 31 17.976 1.875 0.513 0.563 0.900 0.600 CB 1.209 31 residues pruned to eliminate duplicates Z: 18 9.469 1.781 0.790 0.347 0.647 0.412 N 1.315 18 residues pruned to eliminate duplicates Z: 11 11.202 1.780 0.644 0.601 0.900 0.400 N 1.221 11 residues pruned to eliminate duplicates Z: 19 10.620 1.823 0.453 0.442 0.778 0.389 CB 1.290 19 residues pruned to eliminate duplicates Z: 16 9.879 1.779 0.521 0.415 0.800 0.533 N 1.288 16 residues pruned to eliminate duplicates Z: 15 8.213 1.861 0.301 0.398 0.857 0.571 N 1.178 15 residues pruned to eliminate duplicates Z: 16 7.114 1.818 0.540 0.396 0.800 0.533 N 0.916 16 residues pruned to eliminate duplicates Z: 15 9.750 1.899 0.563 0.377 0.786 0.429 CB 1.274 15 residues pruned to eliminate duplicates Z: 14 6.749 1.908 0.599 0.387 0.615 0.462 N 1.123 14 residues pruned to eliminate duplicates Z: 20 12.698 1.916 0.431 0.476 0.789 0.474 N 1.379 20 residues pruned to eliminate duplicates Z: 15 9.319 1.767 0.457 0.414 0.786 0.286 CB 1.347 15 residues pruned to eliminate duplicates Z: 24 9.507 1.840 0.411 0.430 0.696 0.348 N 1.180 24 residues pruned to eliminate duplicates Z: 17 11.385 1.857 0.462 0.562 0.750 0.625 CB 1.316 17 residues pruned to eliminate duplicates Z: 20 15.942 1.995 0.415 0.645 0.789 0.579 CB 1.433 20 residues pruned to eliminate duplicates Z: 14 11.814 1.863 0.345 0.678 0.846 0.615 N 1.311 14 residues pruned to eliminate duplicates Z: 19 11.553 1.846 0.252 0.599 0.833 0.500 N 1.286 19 residues pruned to eliminate duplicates Z: 9 8.653 2.064 0.301 0.487 0.875 0.500 CB 1.318 9 residues pruned to eliminate duplicates Z: 7 5.892 1.948 0.155 0.601 1.000 0.333 CB 0.971 7 residues pruned to eliminate duplicates Z: 12 8.501 1.793 0.552 0.422 0.909 0.455 CB 1.099 11 residues pruned to eliminate duplicates Z: 13 11.766 1.863 0.356 0.711 0.917 0.500 CB 1.211 13 residues pruned to eliminate duplicates Z: 37 34.248 2.314 0.515 0.626 0.944 0.667 CB 1.530 37 residues pruned to eliminate duplicates Z: 36 35.242 2.343 0.454 0.619 0.943 0.600 CB 1.657 36 residues pruned to eliminate duplicates Z: 14 9.421 2.073 0.242 0.374 0.769 0.462 CB 1.510 14 residues pruned to eliminate duplicates Z: 31 15.703 2.134 0.374 0.379 0.833 0.467 CB 1.335 31 residues pruned to eliminate duplicates Z: 43 24.361 2.120 0.443 0.546 0.833 0.476 CB 1.409 43 residues pruned to eliminate duplicates Z: 37 34.954 2.346 0.439 0.657 0.889 0.667 CB 1.678 46 residues pruned to eliminate duplicates Z: 6 9.117 2.109 0.635 0.401 1.000 0.600 CB 1.312 6 residues pruned to eliminate duplicates Z: 37 33.184 2.304 0.396 0.635 0.917 0.611 CB 1.654 37 residues pruned to eliminate duplicates Z: 25 16.860 2.092 0.416 0.435 0.875 0.458 CB 1.420 29 residues pruned to eliminate duplicates Z: 24 28.904 2.221 0.439 0.774 0.957 0.696 CB 1.547 24 residues pruned to eliminate duplicates Z: 38 30.273 2.294 0.355 0.636 0.919 0.676 CB 1.534 38 residues pruned to eliminate duplicates Z: 25 27.896 2.272 0.334 0.647 0.958 0.625 CB 1.709 25 residues pruned to eliminate duplicates Z: 37 35.356 2.335 0.422 0.650 0.972 0.750 CB 1.586 37 residues pruned to eliminate duplicates Z: 20 26.429 2.212 0.525 0.765 0.947 0.737 CB 1.501 20 residues pruned to eliminate duplicates Z: 35 34.502 2.367 0.510 0.620 0.941 0.676 CB 1.570 35 residues pruned to eliminate duplicates Z: 29 30.713 2.249 0.515 0.670 0.929 0.750 CB 1.568 29 residues pruned to eliminate duplicates Z: 37 35.057 2.332 0.539 0.605 0.917 0.694 CB 1.607 37 residues pruned to eliminate duplicates Z: 40 30.900 2.220 0.501 0.584 0.923 0.667 CB 1.484 44 residues pruned to eliminate duplicates Z: 18 38.026 2.318 0.724 0.864 0.941 0.882 N 1.797 18 residues pruned to eliminate duplicates Z: 22 32.946 2.280 0.619 0.711 0.952 0.762 CB 1.688 22 residues pruned to eliminate duplicates Z: 36 34.922 2.305 0.564 0.619 0.943 0.714 CB 1.552 36 residues pruned to eliminate duplicates Z: 37 37.102 2.288 0.514 0.651 0.944 0.722 CB 1.641 37 residues pruned to eliminate duplicates Z: 38 35.680 2.318 0.489 0.643 0.919 0.649 CB 1.618 38 residues pruned to eliminate duplicates Z: 41 32.333 2.211 0.516 0.618 0.875 0.650 CB 1.559 37 residues pruned to eliminate duplicates Z: 20 38.473 2.186 0.784 0.885 1.000 0.632 N 1.634 21 residues pruned to eliminate duplicates Z: 22 37.971 2.237 0.807 0.841 0.952 0.619 CB 1.605 26 residues pruned to eliminate duplicates Z: 20 37.459 2.289 0.571 0.925 1.000 0.842 CB 1.676 20 residues pruned to eliminate duplicates Z: 31 23.642 2.050 0.579 0.589 0.867 0.733 CB 1.413 31 residues pruned to eliminate duplicates Z: 36 28.921 2.178 0.461 0.635 0.886 0.629 CB 1.528 36 residues pruned to eliminate duplicates Z: 41 37.100 2.217 0.594 0.674 0.950 0.625 CB 1.488 41 residues pruned to eliminate duplicates Z: 12 4.673 1.680 0.324 0.262 0.818 0.364 CB 1.017 8 residues pruned to eliminate duplicates Z: 6 2.649 1.596 0.625 0.145 0.600 0.200 CA 1.181 6 residues pruned to eliminate duplicates Z: 8 4.369 1.724 0.840 0.337 0.714 0.286 CB 0.871 9 residues pruned to eliminate duplicates Z: 8 3.935 1.523 1.209 0.571 0.571 0.143 CB 0.723 Z: 9 6.522 1.475 0.958 0.800 0.750 0.625 CB 0.819 17 residues pruned to eliminate duplicates Z: 7 9.120 1.669 0.989 0.719 0.833 0.667 N 1.104 7 residues pruned to eliminate duplicates Z: 6 4.369 1.495 0.305 0.423 1.000 0.400 N 1.085 294 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 8 E: 9 F: 8 G: 9 H: 9 I: 6 J: 6 K: 50 L: 8 M: 19 N: 13 O: 8 P: 43 Q: 49 R: 11 S: 6 T: 13 CC for partial structure against native data = 17.80 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.574, Connect. = 0.641 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.696, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.683, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.679, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.671, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3357 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 677 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 26.886 2.020 0.776 0.805 0.882 0.529 CB 1.578 B: 9 15.640 2.206 0.302 0.852 1.000 0.875 CB 1.425 10 residues pruned to eliminate duplicates C: 22 30.014 2.200 0.532 0.858 1.000 0.810 CB 1.431 D: 17 36.840 2.155 0.994 0.869 0.938 0.812 CB 1.670 17 residues pruned to eliminate duplicates E: 21 30.456 2.180 0.550 0.893 0.950 0.750 CB 1.523 21 residues pruned to eliminate duplicates F: 44 23.558 2.196 0.374 0.520 0.860 0.558 CB 1.357 17 residues pruned to eliminate duplicates G: 10 10.115 2.089 0.577 0.932 1.000 1.000 CB 0.715 H: 8 6.456 2.074 0.411 0.442 0.714 0.571 CB 1.239 I: 10 11.888 2.056 0.256 0.530 1.000 0.556 CB 1.489 J: 12 12.126 1.661 0.523 0.869 1.000 0.818 CB 1.056 K: 22 27.921 2.048 0.412 0.828 1.000 0.952 CB 1.586 22 residues pruned to eliminate duplicates L: 9 3.378 1.925 -0.318 0.476 0.875 0.375 CB 1.065 5 residues pruned to eliminate duplicates M: 20 29.186 2.157 0.618 0.860 0.947 0.737 CB 1.489 20 residues pruned to eliminate duplicates N: 14 28.173 2.107 0.685 0.878 1.000 0.692 CB 1.597 O: 20 21.738 1.899 0.383 0.856 0.947 0.842 CB 1.479 19 residues pruned to eliminate duplicates P: 20 31.793 2.183 0.533 0.860 1.000 0.684 CB 1.602 20 residues pruned to eliminate duplicates Q: 6 6.684 1.825 0.126 0.567 1.000 0.600 N 1.363 R: 20 31.896 2.218 0.595 0.876 1.000 0.842 CB 1.504 20 residues pruned to eliminate duplicates S: 13 27.776 2.224 0.614 0.918 1.000 0.917 CA 1.576 15 residues pruned to eliminate duplicates T: 6 10.301 2.199 0.279 0.653 0.800 0.800 CB 1.776 U: 18 23.933 1.993 0.685 0.782 1.000 0.647 CB 1.349 18 residues pruned to eliminate duplicates V: 22 34.461 2.220 0.504 0.847 1.000 0.762 CB 1.672 49 residues pruned to eliminate duplicates W: 9 6.923 1.750 0.769 0.411 0.750 0.500 CA 1.156 7 residues pruned to eliminate duplicates X: 21 30.075 2.172 0.602 0.878 1.000 0.750 CB 1.402 21 residues pruned to eliminate duplicates Y: 22 34.108 2.212 0.574 0.845 1.000 0.857 CB 1.589 22 residues pruned to eliminate duplicates Z: 17 30.413 2.157 0.717 0.879 0.938 0.750 CB 1.588 17 residues pruned to eliminate duplicates Z: 9 7.561 1.955 0.234 0.617 1.000 0.625 CB 0.992 9 residues pruned to eliminate duplicates Z: 9 11.939 1.897 0.549 0.839 1.000 0.625 O 1.072 9 residues pruned to eliminate duplicates Z: 9 11.233 1.839 1.246 0.846 0.875 0.375 CB 0.816 9 residues pruned to eliminate duplicates Z: 7 10.889 2.076 0.093 0.723 1.000 0.833 CB 1.601 7 residues pruned to eliminate duplicates Z: 9 5.725 2.008 0.014 0.742 1.000 0.750 CB 0.801 Z: 45 24.622 2.127 0.465 0.552 0.864 0.455 CB 1.311 19 residues pruned to eliminate duplicates Z: 15 12.817 1.738 0.794 0.764 0.929 0.714 CB 0.936 11 residues pruned to eliminate duplicates Z: 6 3.613 1.928 0.412 0.868 1.000 1.000 CB 0.434 Z: 9 5.779 1.866 0.408 0.393 0.875 0.500 CB 0.995 9 residues pruned to eliminate duplicates Z: 36 29.764 2.257 0.495 0.535 0.943 0.571 CB 1.529 36 residues pruned to eliminate duplicates Z: 10 8.482 2.064 0.129 0.465 0.889 0.667 CB 1.414 Z: 9 7.024 1.720 0.096 0.476 1.000 0.500 CB 1.350 4 residues pruned to eliminate duplicates Z: 10 12.955 2.007 0.451 0.828 0.889 0.667 CB 1.256 Z: 10 12.793 1.812 0.582 0.566 1.000 0.667 CB 1.396 Z: 52 32.303 2.146 0.465 0.548 0.941 0.627 CB 1.458 43 residues pruned to eliminate duplicates Z: 14 12.722 2.183 0.475 0.901 1.000 1.000 CB 0.782 Z: 11 18.878 1.945 0.815 0.807 0.900 0.700 N 1.438 8 residues pruned to eliminate duplicates Z: 15 26.593 2.143 0.655 0.858 1.000 0.857 N 1.476 16 residues pruned to eliminate duplicates Z: 19 11.720 1.963 0.305 0.792 0.944 0.722 CB 0.884 15 residues pruned to eliminate duplicates Z: 15 8.201 1.691 0.438 0.785 0.714 0.571 CB 0.982 15 residues pruned to eliminate duplicates Z: 19 13.797 2.012 0.362 0.355 0.944 0.444 CB 1.469 19 residues pruned to eliminate duplicates Z: 18 26.347 2.082 0.909 0.924 0.941 0.941 CB 1.200 18 residues pruned to eliminate duplicates Z: 21 33.702 2.151 0.707 0.869 1.000 0.800 CB 1.499 21 residues pruned to eliminate duplicates Z: 18 19.802 2.174 0.229 0.852 0.882 0.765 CB 1.506 18 residues pruned to eliminate duplicates Z: 9 9.897 2.107 0.192 0.611 0.875 0.500 CB 1.432 9 residues pruned to eliminate duplicates Z: 16 28.745 2.252 0.612 0.866 0.933 0.800 CB 1.603 16 residues pruned to eliminate duplicates Z: 7 6.503 1.855 0.111 0.625 1.000 0.500 CB 1.146 7 residues pruned to eliminate duplicates Z: 8 7.352 1.686 0.203 0.662 1.000 0.571 CB 1.179 Z: 19 31.259 1.986 1.216 0.926 0.944 0.722 CB 1.243 18 residues pruned to eliminate duplicates Z: 22 29.107 2.181 0.693 0.819 0.952 0.714 CB 1.369 22 residues pruned to eliminate duplicates Z: 6 9.803 2.124 0.566 0.481 1.000 0.400 CB 1.343 Z: 13 7.120 1.819 0.297 0.749 0.917 0.667 CB 0.761 12 residues pruned to eliminate duplicates Z: 9 8.890 1.448 0.920 0.840 0.875 0.375 CB 0.964 7 residues pruned to eliminate duplicates 6 0.558 1.349 0.634 0.233 0.600 0.400 CB 0.258 ? Z: 9 3.907 1.603 -0.102 0.408 1.000 0.750 CB 1.058 Z: 11 12.049 2.036 0.462 0.832 0.700 0.700 CB 1.373 10 residues pruned to eliminate duplicates Z: 7 10.410 1.978 0.537 0.718 0.833 0.667 CB 1.377 7 residues pruned to eliminate duplicates Z: 8 3.931 1.893 0.110 0.457 0.857 0.571 CB 0.862 8 residues pruned to eliminate duplicates Z: 10 5.750 1.585 0.492 0.390 0.778 0.667 CA 1.171 Z: 12 10.790 1.698 0.581 0.517 0.818 0.545 CA 1.456 11 residues pruned to eliminate duplicates Z: 10 5.945 1.766 0.431 0.297 0.889 0.333 N 1.106 Z: 10 9.762 1.820 0.437 0.704 0.889 0.778 CB 1.163 10 residues pruned to eliminate duplicates Z: 14 16.486 1.956 0.620 0.906 1.000 0.769 CB 1.026 14 residues pruned to eliminate duplicates Z: 41 24.059 2.202 0.334 0.517 0.975 0.575 CB 1.307 41 residues pruned to eliminate duplicates Z: 6 2.832 2.026 -0.027 0.385 0.800 0.600 CB 0.907 6 residues pruned to eliminate duplicates Z: 6 5.778 1.638 0.320 0.588 0.800 0.600 CA 1.373 Z: 7 3.138 1.747 0.284 0.519 1.000 0.667 CB 0.560 Z: 14 9.549 1.947 0.410 0.811 0.846 0.769 CB 0.870 14 residues pruned to eliminate duplicates Z: 47 25.073 2.125 0.432 0.397 0.891 0.565 CB 1.519 47 residues pruned to eliminate duplicates Z: 8 14.893 2.073 0.871 0.893 1.000 1.000 CB 1.042 7 residues pruned to eliminate duplicates Z: 17 27.168 2.171 0.684 0.892 1.000 0.625 CB 1.334 17 residues pruned to eliminate duplicates Z: 9 7.559 1.518 0.680 0.564 0.875 0.625 CB 1.126 Z: 13 11.671 2.146 0.218 0.872 1.000 0.917 CB 0.939 13 residues pruned to eliminate duplicates Z: 9 9.850 2.122 0.300 0.555 0.875 0.500 CB 1.366 9 residues pruned to eliminate duplicates Z: 14 21.710 1.911 0.917 0.810 0.846 0.769 N 1.483 14 residues pruned to eliminate duplicates Z: 8 6.661 1.423 0.666 0.373 1.000 0.571 N 1.216 Z: 13 8.715 1.807 0.108 0.521 0.917 0.500 CB 1.343 Z: 8 4.276 1.768 0.255 0.487 0.714 0.429 CB 1.033 Z: 7 2.861 1.642 0.090 0.404 0.667 0.333 CB 1.084 Z: 11 15.436 2.038 0.435 0.860 0.900 0.700 N 1.363 11 residues pruned to eliminate duplicates Z: 6 2.776 1.560 0.054 0.254 0.800 0.400 O 1.251 Z: 26 25.900 2.179 0.760 0.761 0.880 0.720 CB 1.217 26 residues pruned to eliminate duplicates Z: 8 6.903 1.598 0.682 0.681 0.857 0.714 CB 0.958 8 residues pruned to eliminate duplicates Z: 19 9.952 1.944 0.379 0.349 0.889 0.444 CB 1.159 19 residues pruned to eliminate duplicates Z: 6 4.659 1.917 -0.015 0.613 0.800 0.800 CA 1.240 Z: 6 6.666 1.966 0.521 0.488 0.800 0.600 CB 1.262 8 residues pruned to eliminate duplicates Z: 8 5.770 1.468 0.402 0.774 0.857 0.714 O 0.970 Z: 12 22.693 2.161 0.530 0.699 1.000 0.727 CB 1.726 12 residues pruned to eliminate duplicates Z: 13 8.206 1.696 0.332 0.436 0.833 0.417 N 1.343 13 residues pruned to eliminate duplicates Z: 7 6.744 1.683 0.283 0.767 1.000 0.833 N 1.007 7 residues pruned to eliminate duplicates Z: 10 6.050 1.669 0.337 0.404 0.889 0.667 CB 1.125 Z: 42 30.260 2.251 0.467 0.553 0.927 0.634 CB 1.466 42 residues pruned to eliminate duplicates Z: 6 4.793 1.330 1.153 0.512 0.800 0.600 CB 0.925 Z: 16 12.483 2.050 0.450 0.366 0.867 0.467 CB 1.444 16 residues pruned to eliminate duplicates Z: 15 6.896 1.885 0.285 0.369 0.714 0.571 CB 1.226 17 residues pruned to eliminate duplicates Z: 45 27.562 2.164 0.376 0.507 0.977 0.591 CB 1.418 45 residues pruned to eliminate duplicates Z: 6 3.944 1.452 0.473 0.315 0.800 0.400 CB 1.264 Z: 14 4.391 1.700 0.313 0.314 0.692 0.308 CB 0.968 Z: 6 2.992 1.483 0.359 0.322 0.800 0.200 N 1.009 Z: 8 5.804 1.902 0.419 0.365 0.714 0.429 CB 1.315 8 residues pruned to eliminate duplicates Z: 8 5.801 1.538 0.398 0.635 0.857 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 9 3.259 1.525 0.632 0.277 0.750 0.500 CB 0.794 Z: 18 29.365 2.098 0.884 0.820 0.882 0.647 CB 1.547 18 residues pruned to eliminate duplicates Z: 9 4.118 1.428 0.234 0.321 0.875 0.375 N 1.149 Z: 40 24.575 2.059 0.503 0.518 0.846 0.615 CB 1.476 40 residues pruned to eliminate duplicates Z: 18 16.727 2.041 0.566 0.465 0.882 0.588 N 1.490 36 residues pruned to eliminate duplicates Z: 46 23.393 2.133 0.386 0.451 0.867 0.533 CB 1.431 46 residues pruned to eliminate duplicates Z: 6 2.579 1.475 0.561 0.300 0.800 0.600 CB 0.783 Z: 8 6.296 1.993 0.401 0.452 0.571 0.286 CB 1.567 Z: 36 26.659 2.277 0.343 0.565 0.914 0.571 CB 1.513 36 residues pruned to eliminate duplicates 6 1.519 1.271 0.456 0.391 0.800 0.400 CB 0.515 ? Z: 7 8.598 1.781 0.690 0.633 0.833 0.833 CB 1.235 7 residues pruned to eliminate duplicates Z: 7 3.489 1.699 0.336 0.305 0.833 0.333 CB 0.935 Z: 10 9.379 1.747 0.716 0.660 0.778 0.556 N 1.156 10 residues pruned to eliminate duplicates Z: 7 5.293 1.867 0.177 0.536 0.833 0.500 CB 1.139 6 residues pruned to eliminate duplicates Z: 10 6.705 1.776 0.485 0.852 0.889 0.667 CB 0.705 6 residues pruned to eliminate duplicates Z: 8 5.986 1.689 0.307 0.356 1.000 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 10 4.100 1.729 0.267 0.292 0.778 0.333 CB 1.014 Z: 6 5.121 1.724 0.466 0.607 0.800 0.600 CB 1.023 Z: 12 2.899 1.655 -0.237 0.375 0.636 0.364 O 1.244 Z: 6 9.500 1.980 0.360 0.722 1.000 0.600 CA 1.290 12 residues pruned to eliminate duplicates Z: 10 6.016 1.853 0.087 0.442 0.778 0.556 CB 1.359 10 residues pruned to eliminate duplicates Z: 8 4.829 1.578 0.589 0.433 0.857 0.571 CB 0.910 Z: 7 3.106 1.834 0.455 0.210 0.667 0.667 CB 1.004 Z: 12 5.770 1.479 0.521 0.338 0.818 0.364 O 1.128 Z: 7 4.212 1.896 -0.086 0.626 0.833 0.667 CB 1.058 7 residues pruned to eliminate duplicates Z: 7 13.781 1.822 0.780 0.630 1.000 0.833 CB 1.536 Z: 11 9.642 1.644 0.646 0.772 0.900 0.500 CB 0.984 11 residues pruned to eliminate duplicates Z: 18 17.303 2.031 0.352 0.545 0.941 0.706 N 1.554 26 residues pruned to eliminate duplicates Z: 7 6.642 1.790 0.414 0.252 1.000 0.500 N 1.425 7 residues pruned to eliminate duplicates Z: 9 7.479 1.633 0.565 0.455 0.875 0.625 CB 1.237 18 residues pruned to eliminate duplicates Z: 30 16.523 1.929 0.410 0.456 0.862 0.517 CB 1.369 27 residues pruned to eliminate duplicates Z: 45 32.775 2.224 0.518 0.544 0.932 0.636 CB 1.505 45 residues pruned to eliminate duplicates Z: 6 5.523 1.855 0.136 0.700 1.000 1.000 CB 0.977 6 residues pruned to eliminate duplicates Z: 7 3.839 1.470 0.314 0.398 0.833 0.500 CB 1.085 Z: 10 6.024 1.566 0.001 0.743 0.889 0.444 CB 1.159 8 residues pruned to eliminate duplicates 6 0.677 1.386 0.546 0.369 0.800 0.600 CB 0.203 ? Z: 9 2.997 1.510 0.465 0.311 0.750 0.500 CB 0.788 Z: 8 2.186 1.471 0.408 0.214 0.714 0.429 CB 0.782 Z: 17 5.476 1.996 0.202 0.277 0.812 0.500 CB 0.904 17 residues pruned to eliminate duplicates Z: 13 5.971 1.738 0.369 0.356 0.750 0.250 CB 1.129 12 residues pruned to eliminate duplicates Z: 17 6.182 1.728 -0.044 0.428 1.000 0.750 CB 1.008 7 residues pruned to eliminate duplicates Z: 7 3.178 1.624 0.153 0.465 0.667 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 6 9.399 1.995 0.465 0.791 0.800 0.600 CB 1.392 8 residues pruned to eliminate duplicates Z: 8 6.656 1.734 0.453 0.416 0.857 0.714 N 1.271 8 residues pruned to eliminate duplicates Z: 19 22.473 2.028 0.863 0.770 0.944 0.667 CB 1.168 19 residues pruned to eliminate duplicates Z: 7 3.542 1.486 0.081 0.436 0.833 0.500 CB 1.154 Z: 30 12.418 1.800 0.341 0.408 0.793 0.552 N 1.327 42 residues pruned to eliminate duplicates Z: 6 2.530 1.518 0.539 0.351 0.800 0.400 CB 0.712 6 residues pruned to eliminate duplicates Z: 10 26.626 2.238 0.737 0.841 0.889 0.444 N 1.915 10 residues pruned to eliminate duplicates Z: 16 10.122 1.790 0.791 0.505 0.933 0.600 CB 0.869 16 residues pruned to eliminate duplicates 6 1.590 1.598 0.379 0.564 0.600 0.400 CB 0.506 ? 6 1.596 1.387 0.421 0.473 0.600 0.600 N 0.620 ? Z: 6 2.471 1.356 0.393 0.414 0.600 0.200 N 1.068 Z: 8 9.131 1.915 0.259 0.769 1.000 0.571 CB 1.129 5 residues pruned to eliminate duplicates Z: 20 9.817 1.752 0.518 0.468 0.842 0.579 CB 1.038 20 residues pruned to eliminate duplicates Z: 13 10.920 1.766 0.825 0.737 0.833 0.583 CB 0.949 13 residues pruned to eliminate duplicates Z: 6 2.502 1.630 -0.122 0.442 1.000 0.600 O 0.831 Z: 7 2.889 1.324 0.732 0.390 0.667 0.667 N 0.867 Z: 6 5.865 1.988 0.530 0.531 0.800 0.600 N 1.046 Z: 7 3.309 1.443 0.573 0.304 0.667 0.333 CA 1.110 Z: 8 3.746 1.248 0.735 0.418 0.857 0.429 CB 0.832 Z: 6 4.346 1.510 0.357 0.538 0.800 0.600 CB 1.142 Z: 29 11.708 1.870 0.254 0.453 0.893 0.536 CB 1.109 25 residues pruned to eliminate duplicates Z: 7 3.844 1.824 0.786 0.252 0.667 0.500 CB 0.961 Z: 10 6.876 1.880 0.180 0.446 1.000 0.556 CB 1.093 10 residues pruned to eliminate duplicates Z: 8 5.117 1.751 0.014 0.533 1.000 0.857 CB 1.055 18 residues pruned to eliminate duplicates Z: 14 5.471 1.696 0.679 0.713 0.769 0.692 CB 0.571 14 residues pruned to eliminate duplicates Z: 15 9.256 1.895 0.520 0.819 0.929 0.571 CB 0.701 15 residues pruned to eliminate duplicates Z: 13 4.717 1.787 0.268 0.257 0.750 0.333 CB 1.058 13 residues pruned to eliminate duplicates Z: 12 4.376 1.557 0.255 0.355 0.727 0.455 N 1.086 12 residues pruned to eliminate duplicates Z: 6 2.750 1.139 0.526 0.410 1.000 0.400 CB 0.778 Z: 14 5.517 1.801 0.367 0.242 0.769 0.308 CB 1.089 Z: 8 3.095 1.488 -0.038 0.419 0.857 0.571 CB 1.036 8 residues pruned to eliminate duplicates Z: 13 3.139 1.487 0.438 0.297 0.833 0.500 CB 0.638 12 residues pruned to eliminate duplicates Z: 7 2.400 1.148 0.184 0.398 0.833 0.667 CB 0.962 Z: 7 2.319 1.382 0.298 0.249 0.833 0.333 CB 0.845 Z: 7 2.532 1.387 0.212 0.327 0.833 0.333 CB 0.892 7 1.267 1.317 0.342 0.348 0.667 0.667 N 0.518 ? Z: 8 3.887 1.739 0.017 0.286 1.000 0.429 CB 1.057 8 residues pruned to eliminate duplicates Z: 14 7.030 1.706 0.467 0.343 0.846 0.538 CB 1.092 11 residues pruned to eliminate duplicates Z: 8 4.634 1.787 0.319 0.562 0.857 0.571 CB 0.816 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.650 1.318 1.162 0.251 1.000 0.400 N 0.973 Z: 8 4.507 1.201 1.072 0.412 0.857 0.571 N 0.876 8 residues pruned to eliminate duplicates Z: 10 5.415 1.604 0.212 0.431 0.778 0.556 N 1.283 Z: 6 3.509 1.463 0.705 0.363 1.000 0.400 CA 0.729 Z: 7 3.821 1.445 0.722 0.514 0.667 0.500 N 0.927 6 1.741 1.469 0.077 0.321 0.800 0.400 CB 0.750 ? Z: 7 7.438 1.682 0.525 0.846 0.667 0.500 CA 1.319 7 residues pruned to eliminate duplicates Z: 8 6.513 1.847 0.672 0.589 0.857 0.571 CB 0.854 8 residues pruned to eliminate duplicates Z: 9 5.197 1.986 0.398 0.427 0.875 0.375 CB 0.816 9 residues pruned to eliminate duplicates Z: 9 6.727 1.983 0.480 0.444 0.875 0.250 CB 0.981 9 residues pruned to eliminate duplicates Z: 10 6.499 1.996 0.504 0.567 0.778 0.667 CB 0.870 Z: 8 5.826 1.821 0.069 0.803 1.000 0.571 CB 0.868 8 residues pruned to eliminate duplicates Z: 10 6.851 1.780 0.267 0.632 0.889 0.333 CB 1.006 20 residues pruned to eliminate duplicates Z: 6 4.312 1.369 0.034 0.816 1.000 1.000 CB 1.035 Z: 6 4.373 1.462 0.452 0.361 0.800 0.600 O 1.336 6 residues pruned to eliminate duplicates Z: 6 4.025 1.867 0.025 0.363 0.800 0.400 CB 1.362 6 residues pruned to eliminate duplicates Z: 9 11.670 2.034 0.203 0.581 1.000 0.625 CB 1.560 9 residues pruned to eliminate duplicates Z: 9 10.074 2.108 0.345 0.586 0.875 0.625 CB 1.322 9 residues pruned to eliminate duplicates Z: 10 11.574 2.033 0.529 0.535 0.889 0.444 CB 1.349 10 residues pruned to eliminate duplicates Z: 7 3.930 1.507 0.192 0.419 0.833 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 5.335 1.752 0.293 0.352 1.000 0.400 CB 1.237 6 residues pruned to eliminate duplicates Z: 7 8.605 2.011 0.369 0.474 0.833 0.500 O 1.572 14 residues pruned to eliminate duplicates Z: 8 7.642 1.917 0.589 0.361 0.857 0.429 CB 1.284 Z: 6 2.377 1.701 -0.102 0.359 0.800 0.600 CB 1.012 6 residues pruned to eliminate duplicates Z: 15 6.896 2.040 0.093 0.316 0.714 0.214 CB 1.418 15 residues pruned to eliminate duplicates Z: 17 9.968 1.977 0.295 0.360 0.938 0.438 CB 1.207 17 residues pruned to eliminate duplicates Z: 12 7.210 1.859 0.162 0.407 0.909 0.545 CB 1.221 15 residues pruned to eliminate duplicates Z: 7 2.271 1.528 0.417 0.224 0.833 0.500 CB 0.710 7 residues pruned to eliminate duplicates Z: 18 9.681 1.942 0.176 0.392 0.941 0.412 CB 1.224 16 residues pruned to eliminate duplicates Z: 7 4.569 1.636 0.373 0.322 0.833 0.333 N 1.212 7 residues pruned to eliminate duplicates Z: 30 14.814 1.995 0.252 0.443 0.862 0.552 CB 1.354 30 residues pruned to eliminate duplicates Z: 16 8.726 1.988 0.301 0.386 0.667 0.400 N 1.474 16 residues pruned to eliminate duplicates Z: 31 19.359 2.001 0.396 0.519 0.900 0.500 CB 1.380 31 residues pruned to eliminate duplicates Z: 19 12.156 2.069 0.318 0.449 0.889 0.556 CB 1.246 19 residues pruned to eliminate duplicates Z: 22 20.001 2.099 0.357 0.576 0.905 0.714 CB 1.575 22 residues pruned to eliminate duplicates Z: 24 13.446 1.991 0.313 0.495 0.826 0.609 CB 1.305 24 residues pruned to eliminate duplicates Z: 11 7.490 1.873 0.447 0.548 0.900 0.600 N 0.927 11 residues pruned to eliminate duplicates Z: 36 15.773 1.966 0.303 0.421 0.886 0.543 CB 1.276 36 residues pruned to eliminate duplicates Z: 9 3.874 1.642 -0.017 0.441 0.875 0.875 CB 1.030 9 residues pruned to eliminate duplicates Z: 34 18.705 1.997 0.409 0.426 0.848 0.545 N 1.472 34 residues pruned to eliminate duplicates Z: 39 16.080 1.983 0.237 0.379 0.868 0.395 CB 1.393 39 residues pruned to eliminate duplicates Z: 16 17.852 2.185 0.228 0.565 1.000 0.800 N 1.613 16 residues pruned to eliminate duplicates Z: 23 11.158 1.959 0.244 0.383 0.864 0.409 N 1.280 23 residues pruned to eliminate duplicates Z: 28 17.075 1.964 0.540 0.444 0.889 0.519 N 1.294 28 residues pruned to eliminate duplicates Z: 34 19.574 2.071 0.392 0.474 0.909 0.545 CB 1.334 34 residues pruned to eliminate duplicates Z: 26 20.760 2.167 0.444 0.502 0.880 0.640 N 1.505 26 residues pruned to eliminate duplicates Z: 15 18.548 2.063 1.102 0.557 0.857 0.429 CB 1.261 15 residues pruned to eliminate duplicates Z: 18 23.859 2.106 0.544 0.685 0.941 0.765 CB 1.596 18 residues pruned to eliminate duplicates Z: 19 17.523 2.037 0.786 0.514 0.778 0.556 CB 1.440 19 residues pruned to eliminate duplicates Z: 16 36.017 2.241 0.929 0.790 1.000 0.733 CB 1.667 19 residues pruned to eliminate duplicates Z: 20 33.524 2.050 0.917 0.842 0.947 0.737 CB 1.540 16 residues pruned to eliminate duplicates Z: 18 31.971 2.081 1.016 0.781 0.941 0.647 CB 1.533 18 residues pruned to eliminate duplicates Z: 46 24.912 2.064 0.402 0.573 0.911 0.622 CB 1.312 46 residues pruned to eliminate duplicates Z: 16 18.810 2.143 0.848 0.643 0.800 0.600 CB 1.342 16 residues pruned to eliminate duplicates Z: 39 20.763 2.100 0.331 0.507 0.842 0.553 CB 1.421 39 residues pruned to eliminate duplicates Z: 7 6.737 1.841 0.614 0.631 0.833 0.500 CB 0.982 7 residues pruned to eliminate duplicates Z: 13 13.474 1.821 0.644 0.733 0.917 0.667 CB 1.150 13 residues pruned to eliminate duplicates Z: 51 26.662 1.992 0.444 0.556 0.940 0.520 CB 1.320 51 residues pruned to eliminate duplicates Z: 9 8.156 1.869 0.120 0.659 1.000 0.875 CB 1.188 Z: 9 3.766 1.351 0.814 0.350 0.875 0.375 CB 0.730 5 residues pruned to eliminate duplicates Z: 16 30.367 2.257 0.432 0.865 1.000 0.867 CB 1.777 16 residues pruned to eliminate duplicates Z: 18 32.427 2.206 0.576 0.890 1.000 0.882 CB 1.627 17 residues pruned to eliminate duplicates Z: 16 28.360 2.134 0.650 0.846 0.933 0.733 CA 1.656 16 residues pruned to eliminate duplicates Z: 14 19.803 2.035 0.735 0.619 0.923 0.692 CA 1.507 14 residues pruned to eliminate duplicates Z: 17 32.308 2.128 0.914 0.808 0.938 0.625 N 1.617 16 residues pruned to eliminate duplicates Z: 18 36.541 2.196 0.743 0.901 1.000 0.882 CB 1.653 19 residues pruned to eliminate duplicates Z: 19 32.198 2.067 0.738 0.929 1.000 0.944 CB 1.478 19 residues pruned to eliminate duplicates Z: 15 19.193 2.174 0.579 0.566 0.857 0.429 N 1.635 15 residues pruned to eliminate duplicates Z: 18 13.989 1.925 0.778 0.464 0.706 0.529 N 1.456 18 residues pruned to eliminate duplicates Z: 15 16.326 1.840 0.566 0.573 0.929 0.571 N 1.519 15 residues pruned to eliminate duplicates Z: 17 12.033 1.970 0.631 0.509 0.750 0.562 N 1.238 17 residues pruned to eliminate duplicates Z: 10 8.770 1.832 0.646 0.534 0.778 0.333 CB 1.206 10 residues pruned to eliminate duplicates Z: 13 19.978 2.059 1.043 0.705 0.833 0.500 CB 1.366 13 residues pruned to eliminate duplicates Z: 12 17.745 2.103 0.759 0.746 0.818 0.364 CB 1.419 12 residues pruned to eliminate duplicates Z: 10 10.921 2.076 0.649 0.640 0.778 0.333 CB 1.199 10 residues pruned to eliminate duplicates Z: 13 16.321 2.072 0.537 0.703 0.833 0.500 CB 1.476 13 residues pruned to eliminate duplicates Z: 11 19.316 2.060 0.857 0.784 1.000 0.700 CB 1.244 10 residues pruned to eliminate duplicates Z: 6 5.491 1.713 0.202 0.831 0.800 0.600 CB 1.120 Z: 8 6.794 1.630 0.319 0.700 0.857 0.571 O 1.161 14 residues pruned to eliminate duplicates Z: 7 6.651 1.640 0.129 0.699 1.000 0.833 CA 1.223 6 residues pruned to eliminate duplicates Z: 9 9.207 1.694 0.316 0.861 0.875 0.750 N 1.226 Z: 9 11.173 1.781 0.460 0.805 0.875 0.750 CB 1.331 Z: 9 6.804 1.739 0.259 0.793 0.625 0.500 N 1.360 Z: 9 7.011 1.736 0.331 0.639 0.750 0.375 N 1.255 Z: 12 6.608 1.650 0.242 0.733 0.818 0.455 N 0.964 Z: 11 8.275 1.716 0.461 0.792 0.800 0.500 N 1.010 12 residues pruned to eliminate duplicates Z: 13 11.253 1.725 0.353 0.645 0.917 0.500 N 1.326 11 residues pruned to eliminate duplicates 6 1.806 1.173 0.567 0.349 0.600 0.400 N 0.863 ? Z: 6 2.170 1.466 0.459 0.159 0.800 0.400 N 0.861 6 residues pruned to eliminate duplicates Z: 18 9.402 1.895 0.295 0.439 0.824 0.529 CB 1.202 18 residues pruned to eliminate duplicates Z: 18 6.590 1.870 0.109 0.382 0.824 0.471 CB 1.062 18 residues pruned to eliminate duplicates Z: 24 11.850 1.819 0.496 0.526 0.870 0.609 CB 1.017 24 residues pruned to eliminate duplicates Z: 21 8.031 1.853 0.292 0.404 0.850 0.400 CB 0.976 21 residues pruned to eliminate duplicates Z: 17 7.490 1.739 0.606 0.412 0.625 0.375 CB 1.177 17 residues pruned to eliminate duplicates Z: 26 13.062 1.869 0.483 0.553 0.880 0.520 CB 1.016 29 residues pruned to eliminate duplicates Z: 14 16.087 1.832 0.849 0.735 0.923 0.615 CB 1.155 14 residues pruned to eliminate duplicates Z: 12 12.534 1.931 0.952 0.814 0.727 0.455 CB 1.050 12 residues pruned to eliminate duplicates Z: 10 12.401 1.957 0.857 0.567 0.778 0.444 N 1.371 10 residues pruned to eliminate duplicates Z: 17 9.360 1.804 0.777 0.399 0.812 0.562 CB 0.999 17 residues pruned to eliminate duplicates Z: 13 5.921 1.771 0.557 0.397 0.583 0.417 N 1.184 13 residues pruned to eliminate duplicates Z: 12 5.907 1.874 0.322 0.488 0.727 0.545 N 1.001 12 residues pruned to eliminate duplicates Z: 11 6.403 1.959 0.769 0.424 0.600 0.300 N 1.053 11 residues pruned to eliminate duplicates Z: 23 10.028 1.896 0.368 0.428 0.682 0.318 CB 1.302 23 residues pruned to eliminate duplicates Z: 31 11.943 1.831 0.322 0.392 0.833 0.500 CB 1.212 25 residues pruned to eliminate duplicates Z: 11 3.591 1.581 0.417 0.476 0.500 0.300 N 1.039 15 residues pruned to eliminate duplicates Z: 13 13.383 1.916 0.210 0.809 0.917 0.833 CB 1.389 13 residues pruned to eliminate duplicates 6 1.244 1.581 0.501 0.510 0.400 0.400 N 0.580 ? Z: 23 12.068 1.881 0.341 0.543 0.727 0.455 N 1.344 23 residues pruned to eliminate duplicates Z: 24 14.300 1.888 0.452 0.577 0.783 0.435 N 1.291 24 residues pruned to eliminate duplicates Z: 23 14.080 1.906 0.455 0.609 0.773 0.591 N 1.263 23 residues pruned to eliminate duplicates Z: 14 11.702 1.911 0.497 0.621 0.846 0.462 CB 1.197 14 residues pruned to eliminate duplicates Z: 30 11.581 1.853 0.488 0.407 0.759 0.517 CB 1.134 30 residues pruned to eliminate duplicates Z: 8 8.266 2.025 0.193 0.617 1.000 0.429 CB 1.158 7 residues pruned to eliminate duplicates Z: 11 16.115 2.084 0.436 0.858 0.900 0.700 CB 1.393 11 residues pruned to eliminate duplicates Z: 12 9.226 1.906 0.563 0.378 0.727 0.455 N 1.462 12 residues pruned to eliminate duplicates Z: 12 15.756 2.007 0.574 0.781 0.909 0.545 N 1.291 12 residues pruned to eliminate duplicates Z: 11 11.416 1.997 0.599 0.525 0.900 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 10 8.245 1.717 0.458 0.347 0.889 0.667 CA 1.458 10 residues pruned to eliminate duplicates Z: 14 8.236 1.624 0.602 0.346 0.846 0.462 N 1.227 14 residues pruned to eliminate duplicates Z: 48 28.031 2.115 0.482 0.508 0.894 0.574 CB 1.449 48 residues pruned to eliminate duplicates Z: 17 15.576 2.059 0.435 0.408 0.938 0.688 CB 1.549 17 residues pruned to eliminate duplicates Z: 33 27.691 2.191 0.500 0.532 0.938 0.719 CB 1.540 33 residues pruned to eliminate duplicates Z: 8 6.667 1.971 0.391 0.450 0.857 0.714 CB 1.128 8 residues pruned to eliminate duplicates Z: 32 16.481 2.088 0.413 0.390 0.774 0.387 CB 1.455 32 residues pruned to eliminate duplicates Z: 19 13.977 2.003 0.374 0.380 0.889 0.611 CB 1.531 19 residues pruned to eliminate duplicates Z: 20 11.851 2.031 0.394 0.334 0.789 0.526 CB 1.459 20 residues pruned to eliminate duplicates Z: 21 13.635 1.981 0.459 0.364 0.900 0.400 CB 1.358 21 residues pruned to eliminate duplicates Z: 49 26.735 2.160 0.488 0.503 0.875 0.500 CB 1.369 49 residues pruned to eliminate duplicates Z: 12 11.287 2.086 0.540 0.376 0.727 0.364 CB 1.662 12 residues pruned to eliminate duplicates Z: 44 30.831 2.202 0.516 0.567 0.907 0.605 CB 1.456 44 residues pruned to eliminate duplicates Z: 42 29.422 2.252 0.469 0.578 0.902 0.634 CB 1.427 42 residues pruned to eliminate duplicates Z: 41 32.039 2.282 0.473 0.593 0.900 0.625 CB 1.531 41 residues pruned to eliminate duplicates Z: 44 34.299 2.262 0.477 0.573 0.930 0.698 CB 1.569 44 residues pruned to eliminate duplicates Z: 41 33.463 2.295 0.509 0.587 0.950 0.650 CB 1.480 41 residues pruned to eliminate duplicates Z: 53 31.109 2.134 0.485 0.510 0.942 0.596 CB 1.430 53 residues pruned to eliminate duplicates Z: 45 30.420 2.205 0.481 0.622 0.886 0.568 CB 1.412 45 residues pruned to eliminate duplicates Z: 33 19.109 2.092 0.451 0.347 0.906 0.531 CB 1.450 33 residues pruned to eliminate duplicates Z: 47 31.427 2.174 0.484 0.565 0.891 0.652 CB 1.512 47 residues pruned to eliminate duplicates Z: 42 28.334 2.258 0.423 0.541 0.902 0.585 CB 1.466 42 residues pruned to eliminate duplicates Z: 28 31.107 2.335 0.428 0.726 0.963 0.704 CB 1.521 28 residues pruned to eliminate duplicates Z: 42 29.768 2.272 0.448 0.576 0.927 0.610 CB 1.417 42 residues pruned to eliminate duplicates Z: 46 29.552 2.207 0.388 0.521 0.933 0.711 CB 1.509 46 residues pruned to eliminate duplicates Z: 46 30.221 2.213 0.447 0.558 0.867 0.689 CB 1.534 46 residues pruned to eliminate duplicates Z: 43 23.613 2.155 0.383 0.437 0.929 0.524 CB 1.405 43 residues pruned to eliminate duplicates Z: 57 26.230 2.110 0.405 0.476 0.875 0.571 CB 1.384 57 residues pruned to eliminate duplicates Z: 39 27.759 2.251 0.437 0.464 0.921 0.579 CB 1.568 39 residues pruned to eliminate duplicates Z: 49 29.840 2.139 0.477 0.512 0.896 0.604 CB 1.504 49 residues pruned to eliminate duplicates Z: 45 29.299 2.245 0.301 0.553 0.909 0.682 CB 1.580 45 residues pruned to eliminate duplicates Z: 45 31.774 2.215 0.380 0.565 0.977 0.636 CB 1.506 45 residues pruned to eliminate duplicates Z: 41 31.762 2.266 0.473 0.535 0.950 0.700 CB 1.531 41 residues pruned to eliminate duplicates Z: 15 21.141 2.273 0.327 0.818 0.857 0.786 CB 1.658 15 residues pruned to eliminate duplicates Z: 45 33.558 2.228 0.496 0.563 0.932 0.568 CB 1.532 45 residues pruned to eliminate duplicates Z: 34 28.842 2.303 0.443 0.519 0.939 0.576 CB 1.578 34 residues pruned to eliminate duplicates Z: 21 28.043 2.233 0.458 0.668 0.950 0.750 CB 1.736 21 residues pruned to eliminate duplicates Z: 51 32.393 2.142 0.469 0.549 0.960 0.600 CB 1.445 51 residues pruned to eliminate duplicates Z: 48 34.646 2.169 0.496 0.556 0.957 0.638 CB 1.542 48 residues pruned to eliminate duplicates Z: 14 24.765 2.083 0.843 0.734 0.923 0.769 N 1.570 14 residues pruned to eliminate duplicates Z: 17 21.121 2.135 0.724 0.589 0.875 0.500 CB 1.505 17 residues pruned to eliminate duplicates Z: 18 23.895 2.044 0.698 0.688 0.941 0.529 CB 1.494 18 residues pruned to eliminate duplicates Z: 45 28.982 2.231 0.427 0.521 0.909 0.568 CB 1.479 45 residues pruned to eliminate duplicates Z: 19 25.880 2.128 0.744 0.771 0.944 0.833 CB 1.369 19 residues pruned to eliminate duplicates Z: 22 37.279 2.231 0.748 0.850 1.000 0.619 CB 1.545 22 residues pruned to eliminate duplicates Z: 21 24.293 2.105 0.562 0.807 0.850 0.600 CB 1.487 21 residues pruned to eliminate duplicates Z: 9 6.146 1.537 0.405 0.726 0.875 0.750 N 0.938 Z: 6 5.055 1.715 0.416 0.646 0.800 0.200 CB 1.015 Z: 9 5.271 1.542 0.239 0.715 0.875 0.625 CB 0.917 6 residues pruned to eliminate duplicates Z: 6 6.350 1.576 0.595 0.356 1.000 0.800 CA 1.320 Z: 6 4.728 1.681 0.209 0.335 1.000 0.200 CB 1.247 6 residues pruned to eliminate duplicates Z: 8 5.136 1.657 0.205 0.447 1.000 0.429 N 1.026 8 residues pruned to eliminate duplicates Z: 9 9.995 1.926 0.255 0.600 1.000 0.625 CB 1.329 6 residues pruned to eliminate duplicates Z: 6 4.281 1.358 0.801 0.478 0.800 0.600 O 1.000 6 residues pruned to eliminate duplicates Z: 7 8.653 1.653 1.057 0.490 0.833 0.333 CB 1.260 7 residues pruned to eliminate duplicates Z: 7 3.292 1.683 0.116 0.274 0.833 0.500 CB 1.109 Z: 7 4.557 1.267 0.355 0.623 1.000 0.667 O 0.966 Z: 7 8.272 1.528 0.339 0.730 1.000 0.667 N 1.342 7 residues pruned to eliminate duplicates 289 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 8 D: 7 E: 7 F: 7 G: 7 H: 6 I: 12 J: 10 K: 50 L: 19 M: 13 N: 48 O: 57 P: 9 Q: 6 R: 7 CC for partial structure against native data = 15.88 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.572, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.700, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.689, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.682, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.670, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.659, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3479 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 656 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 39.436 2.292 0.778 0.856 0.944 0.611 CB 1.781 B: 15 20.864 2.098 0.459 0.874 0.929 0.857 CB 1.427 C: 16 23.939 2.196 0.428 0.904 0.867 0.867 CB 1.620 D: 14 24.763 2.030 0.741 0.888 1.000 0.692 CB 1.400 15 residues pruned to eliminate duplicates E: 19 25.900 1.975 0.698 0.823 0.944 0.667 CB 1.458 14 residues pruned to eliminate duplicates F: 10 10.503 1.990 0.402 0.553 0.889 0.556 CB 1.341 G: 11 11.431 2.006 0.512 0.753 0.900 0.700 CB 1.057 11 residues pruned to eliminate duplicates H: 11 7.024 2.004 0.271 0.782 0.900 0.800 CB 0.756 I: 22 37.650 2.274 0.680 0.842 0.952 0.810 CB 1.683 19 residues pruned to eliminate duplicates J: 8 9.454 1.942 0.125 0.594 1.000 0.714 CB 1.495 K: 9 17.169 2.044 0.827 0.854 0.750 0.750 CB 1.601 9 residues pruned to eliminate duplicates L: 6 4.131 2.003 0.467 0.666 0.800 0.800 CB 0.674 M: 11 9.846 1.939 0.417 0.425 0.900 0.400 CB 1.361 11 residues pruned to eliminate duplicates N: 20 24.511 2.019 0.443 0.856 1.000 0.737 CB 1.424 16 residues pruned to eliminate duplicates O: 8 5.046 1.880 -0.031 0.480 0.857 0.429 CB 1.246 P: 11 25.193 2.312 0.818 0.811 0.900 0.400 N 1.606 11 residues pruned to eliminate duplicates Q: 21 30.345 2.247 0.321 0.892 1.000 0.800 CB 1.643 21 residues pruned to eliminate duplicates R: 11 8.494 1.450 0.595 0.821 0.900 0.700 CB 0.977 S: 23 25.779 2.097 0.619 0.849 0.864 0.682 CB 1.389 23 residues pruned to eliminate duplicates T: 18 24.964 1.890 0.790 0.789 0.941 0.588 CB 1.475 21 residues pruned to eliminate duplicates U: 13 7.830 1.774 0.936 0.373 0.667 0.417 CB 1.131 13 residues pruned to eliminate duplicates V: 18 35.573 2.351 0.510 0.852 0.941 0.706 CB 1.910 18 residues pruned to eliminate duplicates W: 21 13.966 2.090 0.349 0.438 0.850 0.650 CB 1.389 X: 17 29.124 2.240 0.691 0.877 0.875 0.688 CB 1.595 17 residues pruned to eliminate duplicates Y: 11 4.265 1.781 0.122 0.782 0.700 0.500 CB 0.753 Z: 10 9.630 1.860 0.238 0.531 1.000 0.556 CB 1.352 9 residues pruned to eliminate duplicates Z: 8 6.726 1.978 0.074 0.465 0.857 0.571 CB 1.447 8 residues pruned to eliminate duplicates Z: 10 7.581 1.677 0.406 0.461 0.889 0.444 CB 1.254 9 residues pruned to eliminate duplicates Z: 6 3.174 1.732 -0.088 0.736 0.800 0.600 CB 0.909 6 residues pruned to eliminate duplicates Z: 27 28.486 2.306 0.381 0.696 0.923 0.731 CB 1.589 27 residues pruned to eliminate duplicates Z: 43 25.495 2.049 0.390 0.429 0.929 0.571 CB 1.602 35 residues pruned to eliminate duplicates Z: 15 19.452 2.131 1.128 0.880 0.714 0.643 N 1.163 15 residues pruned to eliminate duplicates Z: 21 26.760 2.016 0.832 0.879 0.950 0.750 CB 1.237 19 residues pruned to eliminate duplicates Z: 18 12.345 1.979 0.367 0.366 0.882 0.471 CB 1.448 20 residues pruned to eliminate duplicates Z: 11 10.560 2.037 0.414 0.414 0.900 0.700 CB 1.410 11 residues pruned to eliminate duplicates Z: 7 7.852 1.754 0.594 0.610 0.667 0.667 O 1.549 Z: 7 8.099 1.754 0.350 0.639 1.000 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 10 28.381 2.363 0.582 0.853 1.000 0.778 N 1.870 10 residues pruned to eliminate duplicates Z: 8 5.373 1.650 0.434 0.423 0.857 0.429 CB 1.085 Z: 21 8.786 1.982 0.190 0.352 0.750 0.350 CB 1.304 7 residues pruned to eliminate duplicates Z: 12 10.376 2.120 0.390 0.878 1.000 0.909 CB 0.771 Z: 12 8.412 1.983 0.472 0.275 0.818 0.545 CB 1.371 12 residues pruned to eliminate duplicates Z: 11 6.836 2.132 0.170 0.848 0.900 0.700 CB 0.715 11 residues pruned to eliminate duplicates Z: 24 29.160 1.945 0.728 0.759 0.957 0.652 CB 1.502 24 residues pruned to eliminate duplicates Z: 42 19.667 2.031 0.389 0.508 0.805 0.610 CB 1.342 35 residues pruned to eliminate duplicates Z: 10 13.034 2.019 0.363 0.821 0.778 0.444 CB 1.537 Z: 16 11.976 2.054 0.298 0.539 0.800 0.667 CB 1.396 16 residues pruned to eliminate duplicates Z: 39 14.868 2.064 0.400 0.292 0.868 0.474 CB 1.214 39 residues pruned to eliminate duplicates Z: 17 22.736 2.062 0.364 0.824 0.938 0.750 CB 1.628 17 residues pruned to eliminate duplicates Z: 14 20.666 2.173 0.278 0.905 1.000 0.923 CB 1.469 14 residues pruned to eliminate duplicates Z: 9 4.269 1.475 0.574 0.701 0.750 0.375 CB 0.722 9 residues pruned to eliminate duplicates Z: 9 7.810 1.716 0.289 0.614 1.000 0.625 N 1.120 Z: 10 7.004 1.424 0.590 0.770 0.889 0.556 CB 0.913 10 residues pruned to eliminate duplicates Z: 11 8.819 1.565 0.560 0.821 0.900 0.700 CB 0.961 Z: 22 31.621 2.249 0.610 0.861 0.952 0.619 CB 1.471 22 residues pruned to eliminate duplicates Z: 17 27.657 2.105 0.825 0.829 1.000 0.750 CB 1.354 17 residues pruned to eliminate duplicates Z: 13 25.386 2.196 0.620 0.876 0.917 0.833 N 1.633 13 residues pruned to eliminate duplicates Z: 6 2.201 1.447 0.915 0.279 0.400 0.200 CB 1.139 Z: 10 23.418 2.135 0.602 0.844 1.000 0.667 CB 1.698 10 residues pruned to eliminate duplicates Z: 7 6.652 1.664 0.339 0.824 1.000 0.667 CB 0.921 10 residues pruned to eliminate duplicates Z: 10 6.600 1.906 -0.005 0.492 0.889 0.556 CB 1.316 10 residues pruned to eliminate duplicates Z: 7 9.671 2.009 0.201 0.607 1.000 0.333 CB 1.479 7 residues pruned to eliminate duplicates Z: 9 7.284 1.833 0.604 0.396 0.750 0.250 O 1.303 9 residues pruned to eliminate duplicates Z: 15 12.991 1.988 0.418 0.792 0.857 0.714 CB 1.113 12 residues pruned to eliminate duplicates Z: 22 40.241 2.291 0.548 0.901 1.000 0.762 CB 1.768 22 residues pruned to eliminate duplicates Z: 8 3.083 1.497 -0.148 0.472 1.000 0.571 CB 0.940 5 residues pruned to eliminate duplicates Z: 7 5.513 1.969 0.640 0.339 0.833 0.500 CB 0.997 Z: 11 18.309 2.083 0.419 0.860 1.000 0.800 N 1.441 13 residues pruned to eliminate duplicates Z: 30 19.538 2.146 0.370 0.486 0.897 0.655 CB 1.396 30 residues pruned to eliminate duplicates Z: 10 10.854 1.842 0.254 0.883 1.000 0.778 CB 1.133 6 residues pruned to eliminate duplicates Z: 17 11.501 1.928 0.568 0.820 1.000 0.688 CB 0.721 17 residues pruned to eliminate duplicates Z: 13 8.404 2.104 0.190 0.448 0.833 0.583 CB 1.227 13 residues pruned to eliminate duplicates Z: 26 23.615 2.286 0.616 0.462 0.880 0.560 CB 1.510 26 residues pruned to eliminate duplicates Z: 20 36.045 2.091 0.968 0.857 1.000 0.632 CB 1.481 20 residues pruned to eliminate duplicates Z: 6 2.224 1.835 -0.158 0.451 0.800 0.400 CB 0.846 Z: 10 4.306 1.717 0.611 0.394 0.889 0.556 CB 0.653 Z: 8 3.152 1.263 1.439 0.265 0.714 0.286 CB 0.708 Z: 8 10.852 2.199 0.296 0.779 1.000 0.714 CB 1.125 8 residues pruned to eliminate duplicates Z: 13 18.851 1.989 0.713 0.743 1.000 0.833 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 4.050 1.908 0.611 0.218 0.833 0.500 CB 0.899 6 residues pruned to eliminate duplicates Z: 6 5.878 1.860 0.400 0.547 0.800 0.600 CB 1.205 Z: 15 37.741 2.293 0.731 0.919 1.000 0.857 CB 1.791 18 residues pruned to eliminate duplicates Z: 11 8.705 1.851 0.425 0.546 0.900 0.500 CB 1.109 11 residues pruned to eliminate duplicates Z: 8 5.889 1.876 0.235 0.460 1.000 0.571 CB 1.000 Z: 6 4.313 1.549 0.535 0.477 0.800 0.600 CB 1.038 6 residues pruned to eliminate duplicates Z: 11 10.293 1.755 0.608 0.396 0.800 0.500 CA 1.609 11 residues pruned to eliminate duplicates Z: 8 3.071 1.714 -0.002 0.344 0.714 0.286 CB 1.125 Z: 9 8.060 1.789 0.416 0.456 1.000 0.625 CB 1.176 Z: 7 4.615 2.051 0.202 0.398 0.833 0.333 CB 1.020 7 residues pruned to eliminate duplicates Z: 8 3.933 1.647 -0.281 0.487 1.000 0.714 CB 1.272 Z: 8 7.435 1.847 0.548 0.735 0.714 0.714 CB 1.114 8 residues pruned to eliminate duplicates Z: 19 29.760 2.082 0.828 0.840 1.000 0.722 CB 1.375 17 residues pruned to eliminate duplicates Z: 7 2.685 1.700 0.073 0.444 0.667 0.333 CB 0.955 4 residues pruned to eliminate duplicates Z: 11 3.563 1.901 0.215 0.652 0.600 0.500 CB 0.705 11 residues pruned to eliminate duplicates Z: 10 6.920 2.005 0.563 0.419 0.667 0.556 CB 1.201 10 residues pruned to eliminate duplicates Z: 7 3.498 1.645 0.359 0.404 0.667 0.667 CB 1.061 Z: 16 24.970 2.073 0.645 0.836 0.933 0.800 N 1.516 16 residues pruned to eliminate duplicates Z: 21 12.157 1.714 0.654 0.819 1.000 0.600 CB 0.727 11 residues pruned to eliminate duplicates Z: 7 6.645 1.804 0.278 0.714 0.833 0.667 CB 1.164 8 residues pruned to eliminate duplicates Z: 20 29.915 2.031 0.831 0.891 1.000 0.684 CB 1.326 20 residues pruned to eliminate duplicates Z: 11 8.289 1.978 0.039 0.793 0.900 0.800 CB 1.096 Z: 16 27.674 2.036 0.742 0.850 0.933 0.867 CB 1.599 16 residues pruned to eliminate duplicates Z: 8 2.537 1.382 -0.169 0.353 1.000 0.714 CB 0.978 Z: 19 23.982 2.004 0.742 0.811 0.889 0.778 CB 1.389 19 residues pruned to eliminate duplicates Z: 11 5.499 1.500 0.403 0.684 0.800 0.500 N 0.872 11 residues pruned to eliminate duplicates Z: 6 5.150 1.950 0.508 0.514 1.000 0.800 N 0.773 Z: 6 6.104 1.587 0.677 0.461 0.800 0.400 CA 1.334 Z: 7 5.813 1.701 0.199 0.616 0.833 0.500 CB 1.251 Z: 8 8.075 1.739 0.564 0.861 0.857 0.714 CB 0.962 8 residues pruned to eliminate duplicates Z: 7 6.813 1.964 0.462 0.851 1.000 0.500 CB 0.717 Z: 6 7.331 1.668 0.537 0.565 0.800 0.400 N 1.500 Z: 6 3.172 1.427 0.109 0.583 0.800 0.800 N 1.035 Z: 8 6.245 1.866 -0.092 0.535 0.857 0.429 CB 1.570 8 residues pruned to eliminate duplicates Z: 7 7.592 1.839 0.292 0.611 1.000 1.000 CB 1.174 6 residues pruned to eliminate duplicates Z: 40 25.650 2.051 0.464 0.486 0.897 0.590 CB 1.546 40 residues pruned to eliminate duplicates Z: 6 2.254 1.543 0.209 0.444 0.600 0.600 CB 0.954 Z: 7 4.984 1.810 0.165 0.860 1.000 0.833 CB 0.710 Z: 11 6.304 1.865 0.303 0.390 0.900 0.300 CB 1.024 11 residues pruned to eliminate duplicates Z: 7 9.811 1.731 0.626 0.676 0.833 0.667 CB 1.452 7 residues pruned to eliminate duplicates Z: 8 6.858 1.680 0.153 0.538 1.000 0.571 N 1.289 Z: 9 23.109 2.102 0.676 0.849 1.000 0.875 O 1.720 9 residues pruned to eliminate duplicates 6 1.801 1.600 -0.020 0.263 0.800 0.400 CB 0.842 ? Z: 7 2.052 1.585 0.466 0.456 0.667 0.667 O 0.566 Z: 6 10.320 2.084 0.512 0.649 0.800 0.600 CB 1.593 6 residues pruned to eliminate duplicates Z: 22 34.524 2.018 0.829 0.891 1.000 0.714 CB 1.467 28 residues pruned to eliminate duplicates Z: 14 5.934 1.909 0.531 0.187 0.692 0.308 CB 1.184 6 0.438 1.973 -0.059 0.845 1.000 0.800 CB 0.078 ? Z: 8 2.888 1.782 0.115 0.212 0.714 0.571 CB 1.081 Z: 8 4.696 1.816 0.307 0.386 0.571 0.286 O 1.477 Z: 7 5.158 1.712 0.276 0.559 0.833 0.500 CB 1.092 Z: 14 7.804 1.981 0.188 0.477 0.846 0.385 CB 1.112 14 residues pruned to eliminate duplicates Z: 10 12.903 2.084 0.248 0.879 0.889 0.778 N 1.349 10 residues pruned to eliminate duplicates Z: 7 4.895 1.601 0.364 0.595 0.667 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 8 4.902 1.843 0.334 0.833 0.857 0.857 CB 0.660 8 residues pruned to eliminate duplicates Z: 18 8.998 1.967 0.098 0.365 0.765 0.529 CB 1.527 18 residues pruned to eliminate duplicates Z: 9 4.811 1.573 0.185 0.496 0.875 0.375 CB 1.047 6 1.290 1.147 0.110 0.419 0.800 0.600 CB 0.616 ? Z: 9 6.881 1.345 0.539 0.578 1.000 0.375 CA 1.091 Z: 10 4.806 1.634 0.076 0.350 0.778 0.444 N 1.378 9 residues pruned to eliminate duplicates Z: 12 9.479 2.081 0.317 0.533 1.000 0.545 CB 1.010 12 residues pruned to eliminate duplicates Z: 10 5.274 1.758 0.354 0.317 0.889 0.444 CB 1.017 9 residues pruned to eliminate duplicates 6 1.615 1.375 1.564 0.410 0.600 0.600 CB 0.375 ? Z: 6 2.047 1.504 0.313 0.451 0.600 0.400 CB 0.812 7 1.191 1.370 -0.066 0.398 0.833 0.500 CB 0.507 ? Z: 13 9.736 1.939 0.348 0.868 1.000 0.750 CB 0.786 16 residues pruned to eliminate duplicates Z: 18 26.742 1.933 0.811 0.869 0.941 0.765 CB 1.437 18 residues pruned to eliminate duplicates Z: 10 10.579 1.818 0.501 0.686 0.889 0.778 CB 1.226 8 residues pruned to eliminate duplicates Z: 9 4.130 1.694 0.074 0.421 0.875 0.625 CB 0.996 Z: 9 6.336 1.804 0.298 0.443 0.875 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 16 4.873 1.741 0.321 0.441 0.800 0.600 CB 0.727 14 residues pruned to eliminate duplicates Z: 13 8.235 1.773 0.201 0.551 0.917 0.667 CB 1.159 12 residues pruned to eliminate duplicates Z: 9 6.426 1.928 0.349 0.333 0.875 0.500 CB 1.198 Z: 6 3.367 1.694 0.830 0.384 0.800 0.400 N 0.686 Z: 19 9.686 1.798 0.442 0.841 1.000 0.944 CB 0.656 19 residues pruned to eliminate duplicates Z: 6 3.534 1.246 0.669 0.485 0.800 0.400 N 0.964 Z: 9 3.700 1.638 0.084 0.844 1.000 0.875 CB 0.548 9 residues pruned to eliminate duplicates Z: 14 3.571 1.518 0.021 0.202 0.769 0.154 N 1.185 Z: 20 20.176 1.981 0.311 0.876 1.000 0.895 CB 1.296 20 residues pruned to eliminate duplicates Z: 13 11.159 1.763 0.495 0.798 0.917 0.750 CA 1.027 13 residues pruned to eliminate duplicates Z: 11 3.163 1.496 0.418 0.219 0.700 0.400 CB 0.937 6 1.813 1.373 0.016 0.299 0.600 0.400 CA 1.212 ? Z: 26 14.967 2.018 0.279 0.431 0.880 0.560 CB 1.416 26 residues pruned to eliminate duplicates Z: 19 9.341 1.874 0.257 0.387 0.944 0.444 CB 1.116 19 residues pruned to eliminate duplicates Z: 10 7.165 1.623 0.584 0.335 0.889 0.556 CB 1.252 8 residues pruned to eliminate duplicates Z: 9 2.401 1.557 0.725 0.294 0.500 0.250 CB 0.796 Z: 11 10.770 2.022 0.524 0.536 0.700 0.500 N 1.525 11 residues pruned to eliminate duplicates Z: 7 3.633 0.973 1.173 0.625 1.000 0.333 O 0.624 Z: 15 16.290 2.124 0.329 0.516 1.000 0.714 N 1.519 15 residues pruned to eliminate duplicates Z: 6 7.348 1.609 0.718 0.566 0.800 0.400 CA 1.394 6 residues pruned to eliminate duplicates Z: 12 7.504 2.023 0.785 0.840 0.909 0.818 CB 0.514 12 residues pruned to eliminate duplicates Z: 17 4.598 1.808 0.096 0.272 0.688 0.375 CB 1.092 6 1.933 1.488 0.640 0.348 0.800 0.600 N 0.522 ? Z: 8 5.094 1.727 0.249 0.446 0.857 0.429 CB 1.101 Z: 7 4.473 1.741 0.179 0.518 0.833 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 6 5.645 1.509 0.557 0.522 0.800 0.800 N 1.314 Z: 8 6.552 1.738 0.735 0.543 0.714 0.571 CB 1.102 8 residues pruned to eliminate duplicates 7 1.619 1.773 -0.029 0.471 0.667 0.667 CB 0.593 ? Z: 9 3.177 1.415 0.590 0.344 0.625 0.500 CB 0.946 9 residues pruned to eliminate duplicates Z: 8 2.213 1.312 0.054 0.212 1.000 0.286 N 0.849 Z: 7 5.302 1.717 0.564 0.249 0.833 0.667 C 1.291 Z: 7 4.533 1.676 0.366 0.400 0.667 0.667 O 1.347 7 residues pruned to eliminate duplicates Z: 23 12.125 1.880 0.538 0.424 0.909 0.636 CB 1.065 23 residues pruned to eliminate duplicates Z: 7 4.162 1.826 0.607 0.490 0.667 0.167 CB 0.877 Z: 6 2.076 1.461 -0.241 0.568 0.800 0.600 CB 0.980 Z: 8 6.785 1.749 0.473 0.819 0.714 0.429 N 1.057 8 residues pruned to eliminate duplicates Z: 11 5.918 1.509 0.325 0.468 0.900 0.500 CB 1.075 Z: 8 5.102 1.571 0.245 0.433 0.857 0.429 N 1.233 Z: 6 2.928 1.458 0.236 0.299 0.800 0.400 CA 1.137 Z: 9 8.312 1.807 0.409 0.482 0.875 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 7 2.317 1.418 0.363 0.507 0.667 0.333 CB 0.729 Z: 14 35.317 2.242 0.721 0.869 1.000 0.923 CB 1.855 14 residues pruned to eliminate duplicates Z: 7 2.511 1.620 -0.022 0.310 0.833 0.500 CB 0.959 Z: 9 6.220 1.813 0.231 0.614 0.875 0.375 CB 1.011 8 residues pruned to eliminate duplicates Z: 7 2.430 1.473 0.605 0.416 0.500 0.333 O 0.916 Z: 16 4.354 1.766 0.163 0.236 0.733 0.333 CB 1.015 12 residues pruned to eliminate duplicates Z: 9 3.083 1.405 0.199 0.542 0.750 0.500 CB 0.828 Z: 9 5.890 1.603 0.493 0.368 0.875 0.500 N 1.146 Z: 6 5.887 1.738 0.564 0.634 1.000 0.800 CB 0.854 Z: 11 10.024 1.686 0.492 0.756 0.900 0.600 CB 1.115 10 residues pruned to eliminate duplicates Z: 11 6.140 1.704 0.244 0.754 0.900 0.800 N 0.811 11 residues pruned to eliminate duplicates Z: 8 2.459 1.332 0.027 0.321 0.857 0.571 O 0.966 Z: 28 13.226 2.007 0.257 0.438 0.815 0.444 CB 1.320 28 residues pruned to eliminate duplicates Z: 9 3.310 1.722 0.305 0.321 0.750 0.375 CB 0.845 9 residues pruned to eliminate duplicates Z: 12 5.372 1.891 0.256 0.541 0.818 0.545 CB 0.801 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.318 1.451 0.852 0.467 1.000 0.714 CB 1.209 6 residues pruned to eliminate duplicates Z: 6 4.391 1.395 0.787 0.323 1.000 0.600 CB 0.956 6 residues pruned to eliminate duplicates Z: 7 8.686 1.768 0.576 0.525 0.833 0.833 CB 1.491 9 residues pruned to eliminate duplicates Z: 6 3.870 1.374 0.819 0.470 0.800 0.600 N 0.893 Z: 6 4.954 1.478 0.647 0.271 1.000 0.600 CB 1.181 Z: 7 10.391 1.945 0.986 0.779 0.667 0.333 CB 1.288 5 residues pruned to eliminate duplicates Z: 6 8.480 2.011 0.226 0.758 0.800 0.600 CB 1.529 6 residues pruned to eliminate duplicates Z: 12 4.433 1.757 0.825 0.306 0.455 0.364 CB 1.138 12 residues pruned to eliminate duplicates Z: 12 9.971 1.900 0.828 0.634 0.818 0.364 CB 0.933 11 residues pruned to eliminate duplicates Z: 8 10.854 1.954 0.491 0.825 1.000 0.571 CB 1.062 9 residues pruned to eliminate duplicates Z: 9 10.989 1.831 0.468 0.851 1.000 0.625 CB 1.070 9 residues pruned to eliminate duplicates Z: 10 7.607 1.890 0.480 0.710 1.000 0.444 CB 0.749 10 residues pruned to eliminate duplicates Z: 11 6.568 1.961 0.511 0.490 0.700 0.400 CB 1.012 11 residues pruned to eliminate duplicates Z: 11 4.516 1.659 0.220 0.483 0.700 0.400 CB 1.025 Z: 6 3.810 1.554 0.287 0.341 1.000 0.600 N 1.012 7 residues pruned to eliminate duplicates Z: 6 6.690 1.914 0.144 0.363 1.000 0.400 CB 1.583 Z: 8 2.640 1.434 0.412 0.316 0.714 0.286 CB 0.846 Z: 7 6.414 1.863 0.179 0.418 1.000 0.500 CB 1.299 7 residues pruned to eliminate duplicates Z: 9 6.992 2.186 0.335 0.562 0.875 0.750 CB 0.912 9 residues pruned to eliminate duplicates Z: 13 7.804 2.070 0.293 0.449 0.667 0.500 CB 1.330 13 residues pruned to eliminate duplicates Z: 16 8.059 2.025 0.162 0.371 0.800 0.400 CB 1.268 16 residues pruned to eliminate duplicates Z: 13 8.264 2.025 0.326 0.399 0.833 0.417 CB 1.186 13 residues pruned to eliminate duplicates Z: 14 7.752 2.158 0.323 0.491 0.769 0.462 CB 0.988 14 residues pruned to eliminate duplicates Z: 24 10.914 2.040 0.178 0.414 0.826 0.435 CB 1.255 24 residues pruned to eliminate duplicates Z: 20 11.961 2.095 0.242 0.463 0.895 0.474 CB 1.224 20 residues pruned to eliminate duplicates Z: 12 11.485 2.199 0.429 0.551 0.818 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 29 22.136 2.113 0.427 0.537 0.893 0.679 CB 1.498 29 residues pruned to eliminate duplicates Z: 36 16.009 2.037 0.235 0.425 0.857 0.514 CB 1.357 36 residues pruned to eliminate duplicates Z: 30 17.905 2.054 0.209 0.490 0.897 0.621 CB 1.508 30 residues pruned to eliminate duplicates Z: 17 14.610 2.035 0.307 0.544 0.875 0.750 N 1.503 17 residues pruned to eliminate duplicates Z: 17 15.572 1.927 0.779 0.473 0.875 0.562 N 1.333 17 residues pruned to eliminate duplicates Z: 21 18.475 2.001 0.360 0.545 0.950 0.750 CB 1.528 21 residues pruned to eliminate duplicates Z: 30 18.006 2.117 0.321 0.481 0.897 0.621 CB 1.360 30 residues pruned to eliminate duplicates Z: 21 19.188 2.000 0.435 0.574 1.000 0.700 CB 1.393 21 residues pruned to eliminate duplicates Z: 29 17.424 2.121 0.280 0.501 0.893 0.571 CB 1.357 29 residues pruned to eliminate duplicates Z: 39 17.535 1.934 0.476 0.473 0.842 0.579 CB 1.216 39 residues pruned to eliminate duplicates Z: 38 14.969 2.006 0.302 0.375 0.838 0.568 CB 1.285 38 residues pruned to eliminate duplicates Z: 36 17.270 2.083 0.244 0.447 0.914 0.571 CB 1.301 36 residues pruned to eliminate duplicates Z: 16 10.621 2.025 0.580 0.437 0.733 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 31 17.601 2.039 0.396 0.536 0.867 0.633 CB 1.257 31 residues pruned to eliminate duplicates Z: 23 22.267 2.073 0.455 0.596 0.955 0.682 CB 1.505 23 residues pruned to eliminate duplicates Z: 21 18.984 2.101 0.328 0.531 0.950 0.750 CB 1.553 21 residues pruned to eliminate duplicates Z: 21 16.270 1.847 0.631 0.520 0.850 0.550 CB 1.393 21 residues pruned to eliminate duplicates Z: 30 18.719 2.176 0.377 0.484 0.862 0.552 CB 1.368 30 residues pruned to eliminate duplicates Z: 27 23.519 2.131 0.532 0.579 0.846 0.654 CB 1.547 27 residues pruned to eliminate duplicates Z: 17 31.362 2.223 0.827 0.813 0.938 0.500 N 1.568 17 residues pruned to eliminate duplicates Z: 28 28.048 2.097 0.757 0.670 0.852 0.593 N 1.470 28 residues pruned to eliminate duplicates Z: 28 26.660 2.111 0.672 0.679 0.852 0.778 CB 1.447 28 residues pruned to eliminate duplicates Z: 32 21.291 2.011 0.578 0.490 0.903 0.581 CB 1.348 32 residues pruned to eliminate duplicates Z: 37 28.673 2.137 0.529 0.649 0.889 0.639 CB 1.432 37 residues pruned to eliminate duplicates Z: 16 12.076 2.115 0.752 0.522 0.667 0.267 N 1.235 16 residues pruned to eliminate duplicates Z: 15 12.760 2.154 0.988 0.735 0.643 0.286 N 1.003 15 residues pruned to eliminate duplicates Z: 9 10.125 1.889 1.073 0.637 0.875 0.375 N 0.919 9 residues pruned to eliminate duplicates Z: 48 23.746 2.045 0.394 0.490 0.894 0.511 CB 1.374 48 residues pruned to eliminate duplicates Z: 20 33.583 1.952 1.121 0.857 0.947 0.579 CB 1.448 20 residues pruned to eliminate duplicates Z: 13 23.370 2.325 0.354 0.709 1.000 0.917 CB 1.771 13 residues pruned to eliminate duplicates Z: 16 24.406 2.199 0.553 0.747 0.933 0.733 CB 1.586 16 residues pruned to eliminate duplicates Z: 16 26.365 2.181 0.820 0.731 0.933 0.667 CB 1.493 16 residues pruned to eliminate duplicates Z: 14 27.875 2.286 0.798 0.864 0.846 0.692 N 1.630 14 residues pruned to eliminate duplicates Z: 15 32.543 2.214 0.871 0.833 1.000 0.857 CB 1.576 15 residues pruned to eliminate duplicates Z: 15 30.990 2.223 0.756 0.790 1.000 0.857 CB 1.645 15 residues pruned to eliminate duplicates Z: 15 26.640 2.100 0.894 0.835 0.929 0.571 N 1.444 15 residues pruned to eliminate duplicates Z: 17 33.567 2.182 0.772 0.856 0.938 0.812 CB 1.708 17 residues pruned to eliminate duplicates Z: 16 26.699 2.208 0.806 0.757 0.867 0.667 CB 1.586 16 residues pruned to eliminate duplicates Z: 17 28.571 2.240 0.724 0.760 0.938 0.812 CB 1.566 17 residues pruned to eliminate duplicates Z: 13 17.081 2.076 0.688 0.658 0.833 0.500 N 1.458 13 residues pruned to eliminate duplicates Z: 13 25.340 2.202 0.862 0.681 0.917 0.667 N 1.649 13 residues pruned to eliminate duplicates Z: 19 30.391 2.105 0.885 0.836 1.000 0.500 CB 1.350 19 residues pruned to eliminate duplicates Z: 20 15.535 1.891 0.721 0.527 0.789 0.579 CB 1.350 20 residues pruned to eliminate duplicates Z: 18 23.774 1.994 0.798 0.638 0.882 0.529 N 1.601 18 residues pruned to eliminate duplicates Z: 15 22.350 2.053 0.674 0.665 1.000 0.714 CB 1.491 14 residues pruned to eliminate duplicates Z: 18 36.651 2.220 0.905 0.857 1.000 0.706 CB 1.549 19 residues pruned to eliminate duplicates Z: 10 12.555 1.779 0.483 0.818 0.889 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 9 5.403 1.311 0.520 0.690 0.750 0.500 O 1.074 8 residues pruned to eliminate duplicates Z: 10 9.539 1.665 0.520 0.708 0.889 0.667 CA 1.170 11 residues pruned to eliminate duplicates Z: 9 5.774 1.656 0.210 0.757 0.875 0.500 N 0.927 9 residues pruned to eliminate duplicates Z: 17 9.547 1.794 0.512 0.526 0.750 0.438 CB 1.144 11 residues pruned to eliminate duplicates Z: 9 9.528 1.854 0.394 0.800 0.875 0.500 N 1.145 9 residues pruned to eliminate duplicates Z: 9 8.027 1.742 0.463 0.686 0.750 0.250 N 1.252 9 residues pruned to eliminate duplicates Z: 15 11.241 1.723 0.442 0.585 0.857 0.357 N 1.301 13 residues pruned to eliminate duplicates Z: 11 10.718 1.808 0.393 0.792 0.900 0.400 N 1.157 11 residues pruned to eliminate duplicates Z: 7 6.162 1.675 0.667 0.323 0.833 0.500 N 1.315 7 residues pruned to eliminate duplicates Z: 14 8.941 1.785 0.444 0.531 0.769 0.538 CB 1.214 14 residues pruned to eliminate duplicates Z: 8 5.936 1.921 0.307 0.527 0.857 0.714 CB 1.016 Z: 6 4.232 1.777 0.336 0.667 0.600 0.600 CA 1.139 12 residues pruned to eliminate duplicates Z: 10 9.290 1.991 0.349 0.752 0.778 0.667 CB 1.184 10 residues pruned to eliminate duplicates Z: 13 9.836 1.747 0.472 0.758 0.917 0.667 CB 0.958 13 residues pruned to eliminate duplicates Z: 10 11.834 1.810 0.710 0.741 0.889 0.444 CB 1.156 10 residues pruned to eliminate duplicates Z: 7 6.955 1.792 0.766 0.617 0.667 0.167 CB 1.205 7 residues pruned to eliminate duplicates Z: 10 6.768 1.731 0.912 0.557 0.667 0.333 CB 0.967 10 residues pruned to eliminate duplicates Z: 9 6.615 1.727 0.495 0.436 0.875 0.375 CB 1.106 9 residues pruned to eliminate duplicates Z: 8 5.082 1.800 0.148 0.611 0.714 0.714 CB 1.172 8 residues pruned to eliminate duplicates Z: 21 7.559 1.709 0.340 0.301 0.800 0.350 CB 1.151 11 residues pruned to eliminate duplicates Z: 15 11.052 1.728 0.797 0.781 0.643 0.500 CB 1.155 15 residues pruned to eliminate duplicates Z: 21 11.569 1.867 0.311 0.503 0.800 0.500 CB 1.317 40 residues pruned to eliminate duplicates Z: 10 7.466 1.740 0.243 0.673 0.778 0.667 N 1.261 10 residues pruned to eliminate duplicates Z: 9 2.728 1.596 0.381 0.083 0.625 0.250 O 1.201 9 residues pruned to eliminate duplicates Z: 8 4.063 1.813 0.226 0.171 0.714 0.286 CB 1.440 8 residues pruned to eliminate duplicates Z: 14 12.485 1.889 0.367 0.650 0.923 0.692 CB 1.264 15 residues pruned to eliminate duplicates Z: 10 15.827 2.030 0.301 0.860 1.000 0.667 CB 1.469 10 residues pruned to eliminate duplicates Z: 10 14.681 2.134 0.490 0.638 0.889 0.556 CB 1.521 10 residues pruned to eliminate duplicates Z: 24 17.068 1.872 0.565 0.619 0.826 0.696 CB 1.314 20 residues pruned to eliminate duplicates Z: 11 19.781 2.070 0.528 0.857 1.000 0.700 N 1.457 14 residues pruned to eliminate duplicates Z: 11 17.533 2.085 0.537 0.810 0.900 0.700 CB 1.468 11 residues pruned to eliminate duplicates Z: 9 6.574 2.049 0.465 0.395 0.750 0.375 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 8.169 1.773 0.402 0.549 0.875 0.375 CB 1.266 9 residues pruned to eliminate duplicates Z: 10 8.757 2.039 0.455 0.449 0.889 0.333 CB 1.167 10 residues pruned to eliminate duplicates Z: 17 11.604 1.896 0.429 0.538 0.812 0.438 N 1.270 17 residues pruned to eliminate duplicates Z: 8 6.924 2.101 0.252 0.562 0.857 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 11 9.310 1.656 0.656 0.533 1.000 0.700 CB 1.039 15 residues pruned to eliminate duplicates Z: 8 4.780 1.545 0.684 0.381 0.714 0.429 CB 1.103 8 residues pruned to eliminate duplicates Z: 11 10.283 1.916 0.364 0.469 0.800 0.300 N 1.605 11 residues pruned to eliminate duplicates Z: 18 10.697 1.885 0.366 0.342 0.824 0.353 N 1.452 18 residues pruned to eliminate duplicates Z: 7 6.447 1.650 0.569 0.360 1.000 0.333 CB 1.181 Z: 19 30.262 2.329 0.515 0.784 1.000 0.833 CB 1.574 19 residues pruned to eliminate duplicates Z: 28 27.069 2.239 0.504 0.614 0.889 0.741 CB 1.563 28 residues pruned to eliminate duplicates Z: 37 33.268 2.248 0.626 0.607 0.889 0.694 CB 1.541 37 residues pruned to eliminate duplicates Z: 21 28.529 2.240 0.466 0.682 1.000 0.700 CB 1.643 21 residues pruned to eliminate duplicates Z: 27 25.476 2.181 0.594 0.545 0.885 0.654 CB 1.554 27 residues pruned to eliminate duplicates Z: 31 33.434 2.282 0.398 0.693 1.000 0.700 CB 1.603 31 residues pruned to eliminate duplicates Z: 38 28.626 2.180 0.473 0.478 0.973 0.541 CB 1.539 48 residues pruned to eliminate duplicates Z: 20 32.182 2.299 0.413 0.812 0.947 0.579 CB 1.828 20 residues pruned to eliminate duplicates Z: 27 33.359 2.340 0.454 0.695 1.000 0.654 CB 1.610 27 residues pruned to eliminate duplicates Z: 30 37.832 2.251 0.674 0.706 0.931 0.724 CB 1.660 30 residues pruned to eliminate duplicates Z: 31 35.847 2.359 0.591 0.663 0.933 0.533 CB 1.607 31 residues pruned to eliminate duplicates Z: 44 29.153 2.186 0.512 0.542 1.000 0.558 CB 1.291 44 residues pruned to eliminate duplicates Z: 31 30.731 2.245 0.631 0.610 0.900 0.533 CB 1.535 31 residues pruned to eliminate duplicates Z: 29 31.669 2.341 0.496 0.690 0.929 0.786 CB 1.547 29 residues pruned to eliminate duplicates Z: 46 27.656 2.076 0.600 0.386 0.956 0.556 CB 1.465 46 residues pruned to eliminate duplicates Z: 33 29.544 2.205 0.393 0.692 0.938 0.656 CB 1.521 34 residues pruned to eliminate duplicates Z: 21 39.669 2.319 0.699 0.868 0.950 0.800 CB 1.733 21 residues pruned to eliminate duplicates Z: 20 41.343 2.348 0.675 0.861 0.947 0.789 CB 1.870 20 residues pruned to eliminate duplicates Z: 34 19.290 2.133 0.602 0.388 0.848 0.485 CB 1.305 34 residues pruned to eliminate duplicates Z: 34 31.181 2.170 0.579 0.654 0.939 0.606 CB 1.461 32 residues pruned to eliminate duplicates Z: 22 35.498 2.267 0.535 0.862 0.952 0.857 CB 1.716 23 residues pruned to eliminate duplicates Z: 22 39.793 2.311 0.565 0.873 1.000 0.762 CB 1.748 22 residues pruned to eliminate duplicates Z: 11 4.560 1.662 0.284 0.381 0.600 0.300 CB 1.278 Z: 7 7.516 1.597 0.440 0.827 1.000 0.833 CB 1.005 9 residues pruned to eliminate duplicates Z: 9 6.944 1.551 0.626 0.705 0.875 0.500 CB 0.923 7 residues pruned to eliminate duplicates Z: 7 9.685 1.566 0.746 0.822 1.000 0.667 CB 1.094 7 residues pruned to eliminate duplicates Z: 47 24.410 2.014 0.517 0.594 0.848 0.457 CB 1.270 66 residues pruned to eliminate duplicates Z: 14 6.686 1.551 0.360 0.607 0.923 0.538 CB 0.860 Z: 6 6.304 1.543 0.554 0.765 1.000 0.800 CB 0.930 11 residues pruned to eliminate duplicates Z: 6 7.675 1.764 0.536 0.602 1.000 0.600 O 1.150 7 residues pruned to eliminate duplicates Z: 6 4.945 1.677 0.440 0.615 1.000 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 9 7.543 1.820 0.146 0.464 1.000 0.500 CB 1.326 12 residues pruned to eliminate duplicates Z: 7 5.634 1.597 0.100 0.719 1.000 0.667 CB 1.074 3 residues pruned to eliminate duplicates 282 residues left after pruning, divided into chains as follows: A: 10 B: 10 C: 6 D: 6 E: 9 F: 6 G: 9 H: 6 I: 8 J: 7 K: 9 L: 12 M: 51 N: 18 O: 13 P: 29 Q: 12 R: 47 S: 14 CC for partial structure against native data = 17.70 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.576, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.662, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.659, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3497 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 653 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 6.413 1.929 0.259 0.395 0.900 0.500 CB 1.036 B: 13 27.072 2.103 0.855 0.789 0.917 0.667 CB 1.696 C: 12 16.561 1.954 0.353 0.843 1.000 0.818 CB 1.407 D: 18 25.178 2.152 0.647 0.796 0.941 0.765 CB 1.412 8 residues pruned to eliminate duplicates 7 1.386 2.033 0.140 0.506 1.000 0.500 CB 0.243 ? E: 19 27.285 2.063 0.477 0.875 1.000 0.889 CB 1.535 F: 8 8.033 1.850 0.293 0.588 0.857 0.571 CB 1.361 G: 12 18.854 2.077 0.396 0.877 0.909 0.818 CB 1.566 H: 21 29.873 2.141 0.553 0.785 1.000 0.600 CB 1.564 21 residues pruned to eliminate duplicates I: 11 19.072 2.258 0.895 0.773 0.800 0.500 CB 1.384 11 residues pruned to eliminate duplicates J: 7 8.911 2.134 -0.093 0.869 1.000 1.000 CB 1.372 7 residues pruned to eliminate duplicates K: 8 10.213 1.903 0.347 0.571 0.857 0.571 CB 1.640 8 residues pruned to eliminate duplicates L: 7 8.259 1.720 0.370 0.516 1.000 0.333 CB 1.408 M: 12 15.448 1.965 0.223 0.883 0.909 0.818 CB 1.542 12 residues pruned to eliminate duplicates N: 15 23.452 2.176 0.277 0.898 0.929 0.786 CB 1.737 15 residues pruned to eliminate duplicates O: 12 19.991 2.067 0.455 0.874 1.000 0.818 CB 1.459 12 residues pruned to eliminate duplicates P: 19 33.546 2.190 0.792 0.846 0.944 0.389 CB 1.585 19 residues pruned to eliminate duplicates Q: 12 27.974 2.150 0.933 0.815 0.909 0.636 N 1.697 12 residues pruned to eliminate duplicates R: 20 37.188 2.284 0.546 0.892 0.947 0.789 CB 1.832 20 residues pruned to eliminate duplicates S: 9 11.572 1.931 0.458 0.498 1.000 0.375 CB 1.456 8 residues pruned to eliminate duplicates T: 10 14.190 1.996 0.104 0.886 1.000 0.778 CB 1.549 10 residues pruned to eliminate duplicates U: 12 21.952 2.118 0.565 0.851 1.000 0.727 CB 1.478 12 residues pruned to eliminate duplicates V: 8 5.651 1.682 0.221 0.637 0.714 0.571 CB 1.281 W: 11 3.156 1.720 0.290 0.284 0.700 0.500 CB 0.819 X: 23 30.706 2.178 0.486 0.836 0.955 0.773 CB 1.587 23 residues pruned to eliminate duplicates Y: 7 6.233 1.971 0.395 0.472 0.833 0.500 CB 1.144 Z: 7 10.140 1.939 0.580 0.692 0.833 0.667 CB 1.360 Z: 17 14.849 2.037 0.226 0.545 1.000 0.562 CB 1.422 7 residues pruned to eliminate duplicates Z: 21 21.037 2.158 0.688 0.835 0.900 0.700 CB 1.075 21 residues pruned to eliminate duplicates Z: 6 5.556 1.968 0.102 0.449 0.800 0.600 N 1.508 Z: 8 12.006 1.728 0.929 0.867 1.000 0.571 CB 0.996 Z: 12 17.742 2.105 0.632 0.805 0.818 0.545 CB 1.459 13 residues pruned to eliminate duplicates Z: 21 30.973 2.193 0.470 0.883 1.000 0.900 CB 1.554 21 residues pruned to eliminate duplicates Z: 11 18.698 2.132 0.756 0.821 1.000 0.600 CB 1.196 11 residues pruned to eliminate duplicates Z: 6 3.689 1.962 0.124 0.626 0.600 0.400 CB 1.107 Z: 8 5.431 2.017 0.466 0.826 1.000 0.857 CB 0.524 Z: 6 5.491 2.159 0.584 0.873 1.000 1.000 CB 0.523 7 residues pruned to eliminate duplicates Z: 16 31.771 2.219 0.599 0.783 0.933 0.800 O 1.931 16 residues pruned to eliminate duplicates Z: 11 2.896 1.877 0.038 0.371 0.600 0.400 CB 0.899 Z: 21 17.442 1.890 0.553 0.817 0.900 0.650 CB 1.121 11 residues pruned to eliminate duplicates Z: 16 25.788 2.148 0.395 0.852 1.000 0.533 CB 1.644 16 residues pruned to eliminate duplicates Z: 16 12.412 2.038 0.295 0.435 0.933 0.667 CB 1.392 11 residues pruned to eliminate duplicates Z: 12 7.227 1.893 0.276 0.434 0.818 0.636 CB 1.181 10 residues pruned to eliminate duplicates Z: 7 4.755 1.683 0.579 0.249 0.833 0.500 CB 1.169 Z: 8 8.147 1.693 0.322 0.573 1.000 0.429 CA 1.282 6 residues pruned to eliminate duplicates Z: 23 27.668 2.135 0.463 0.819 0.909 0.773 CB 1.574 23 residues pruned to eliminate duplicates Z: 12 26.472 2.020 0.824 0.853 0.909 0.727 CB 1.762 12 residues pruned to eliminate duplicates Z: 7 8.084 2.004 0.207 0.589 0.833 0.667 CA 1.504 7 residues pruned to eliminate duplicates Z: 6 3.524 1.816 0.535 0.394 0.600 0.400 CB 1.054 Z: 17 25.320 2.037 0.633 0.927 1.000 0.938 CB 1.333 27 residues pruned to eliminate duplicates Z: 8 10.349 1.955 0.824 0.431 0.857 0.429 N 1.375 7 residues pruned to eliminate duplicates Z: 12 15.728 2.051 0.481 0.839 0.818 0.818 N 1.425 11 residues pruned to eliminate duplicates Z: 6 7.223 1.845 0.455 0.543 0.800 0.600 CB 1.442 Z: 21 30.962 2.143 0.671 0.818 0.950 0.650 CB 1.544 21 residues pruned to eliminate duplicates Z: 8 5.981 1.767 0.412 0.581 0.857 0.571 CB 0.978 8 residues pruned to eliminate duplicates Z: 10 3.028 1.804 0.184 0.193 0.667 0.333 CB 1.023 Z: 10 4.023 1.675 0.547 0.220 0.556 0.556 N 1.294 10 residues pruned to eliminate duplicates 7 1.627 1.999 0.393 0.763 1.000 0.667 CB 0.189 ? Z: 6 3.882 1.841 -0.223 0.576 1.000 0.600 N 1.128 6 residues pruned to eliminate duplicates Z: 6 7.436 1.676 1.064 0.838 0.800 0.800 CB 0.898 6 residues pruned to eliminate duplicates Z: 23 30.219 1.913 0.892 0.878 1.000 0.773 CB 1.291 22 residues pruned to eliminate duplicates Z: 11 3.405 1.859 0.242 0.286 0.600 0.400 CB 0.989 11 residues pruned to eliminate duplicates Z: 7 7.437 2.034 0.003 0.603 1.000 0.667 CB 1.350 Z: 8 7.263 1.699 0.874 0.449 0.857 0.571 CB 1.061 Z: 10 5.698 1.881 0.391 0.426 0.778 0.333 CB 1.008 Z: 17 9.318 1.807 0.717 0.360 0.625 0.375 CB 1.396 17 residues pruned to eliminate duplicates Z: 8 5.899 1.828 0.542 0.312 0.714 0.286 CB 1.363 8 residues pruned to eliminate duplicates Z: 11 10.429 1.863 0.613 0.893 1.000 0.700 CB 0.788 12 residues pruned to eliminate duplicates Z: 11 13.073 1.654 0.912 0.824 0.700 0.600 N 1.411 8 residues pruned to eliminate duplicates Z: 11 8.324 1.863 0.292 0.421 0.900 0.700 CB 1.318 7 residues pruned to eliminate duplicates Z: 8 11.403 2.048 0.230 0.527 1.000 0.571 N 1.666 8 residues pruned to eliminate duplicates Z: 6 6.250 1.799 0.494 0.557 0.800 0.600 CB 1.230 4 residues pruned to eliminate duplicates Z: 29 26.633 2.281 0.463 0.541 1.000 0.571 CB 1.449 22 residues pruned to eliminate duplicates Z: 13 7.743 2.088 0.283 0.873 1.000 0.750 CB 0.607 Z: 11 22.454 2.117 0.713 0.828 0.900 0.600 CB 1.639 11 residues pruned to eliminate duplicates Z: 9 6.864 2.009 0.448 0.774 1.000 0.875 CB 0.655 8 residues pruned to eliminate duplicates Z: 7 2.274 1.729 0.052 0.083 0.667 0.333 CB 1.313 Z: 9 11.018 1.667 0.659 0.867 0.875 0.625 N 1.178 7 residues pruned to eliminate duplicates Z: 10 10.198 1.886 0.651 0.793 0.889 0.667 CB 0.950 Z: 11 4.984 1.875 0.048 0.316 0.800 0.400 CB 1.229 11 residues pruned to eliminate duplicates Z: 12 17.160 2.026 0.262 0.897 1.000 0.909 N 1.449 12 residues pruned to eliminate duplicates Z: 13 11.589 1.543 0.733 0.859 0.917 0.750 CB 1.003 Z: 19 23.953 2.106 0.509 0.860 0.944 0.667 CB 1.383 19 residues pruned to eliminate duplicates Z: 22 29.230 2.015 0.711 0.858 1.000 0.810 CB 1.362 22 residues pruned to eliminate duplicates Z: 8 6.900 1.887 0.124 0.401 1.000 0.571 N 1.365 8 residues pruned to eliminate duplicates Z: 7 5.802 2.068 0.236 0.800 0.833 0.500 CB 0.856 Z: 6 4.949 1.953 0.500 0.862 1.000 1.000 CB 0.555 Z: 12 5.947 1.756 0.672 0.424 0.636 0.182 CB 1.039 Z: 9 3.135 1.966 0.145 0.428 0.875 0.750 CB 0.606 Z: 9 8.228 2.061 0.248 0.442 1.000 0.625 CB 1.201 9 residues pruned to eliminate duplicates Z: 13 15.873 1.889 0.559 0.838 1.000 0.750 CB 1.163 13 residues pruned to eliminate duplicates Z: 9 3.545 1.775 0.737 0.814 0.875 0.750 CB 0.354 7 residues pruned to eliminate duplicates Z: 9 7.557 1.832 0.379 0.389 0.875 0.625 C 1.359 6 1.166 1.298 0.554 0.357 0.800 0.600 CB 0.377 ? Z: 9 5.760 2.003 0.239 0.413 0.875 0.375 CB 1.027 13 residues pruned to eliminate duplicates Z: 9 2.296 1.411 0.006 0.349 0.625 0.375 CB 1.077 Z: 7 6.258 2.040 0.343 0.602 1.000 0.667 CB 0.846 Z: 6 6.096 1.803 0.643 0.635 0.800 0.600 CB 1.013 Z: 12 25.243 2.138 0.509 0.888 1.000 0.727 CB 1.700 12 residues pruned to eliminate duplicates Z: 8 21.026 2.027 1.045 0.804 0.857 0.571 N 1.715 8 residues pruned to eliminate duplicates Z: 11 8.437 1.851 0.367 0.846 1.000 0.800 CB 0.783 8 residues pruned to eliminate duplicates Z: 6 4.201 1.343 0.464 0.551 1.000 1.000 N 0.909 Z: 6 3.430 1.388 0.255 0.871 1.000 0.800 CB 0.643 Z: 7 2.236 1.365 0.353 0.251 0.833 0.333 N 0.789 Z: 36 19.981 2.088 0.588 0.454 0.829 0.543 CB 1.289 36 residues pruned to eliminate duplicates Z: 6 3.877 1.577 0.683 0.484 0.600 0.600 CB 1.106 Z: 6 6.286 1.776 0.541 0.410 1.000 0.400 CB 1.129 6 residues pruned to eliminate duplicates Z: 23 10.706 1.979 0.359 0.400 0.818 0.500 CB 1.152 20 residues pruned to eliminate duplicates Z: 6 3.414 1.392 0.125 0.394 1.000 0.600 N 1.091 6 residues pruned to eliminate duplicates Z: 8 2.875 1.410 0.545 0.324 0.857 0.429 N 0.706 8 residues pruned to eliminate duplicates Z: 11 8.710 1.985 0.183 0.590 0.800 0.500 CB 1.344 8 residues pruned to eliminate duplicates Z: 7 5.418 1.910 0.352 0.541 0.833 0.333 CB 0.988 Z: 8 7.551 1.980 0.210 0.399 1.000 0.429 CB 1.325 8 residues pruned to eliminate duplicates Z: 18 6.682 1.755 0.436 0.294 0.647 0.471 CB 1.252 18 residues pruned to eliminate duplicates Z: 9 3.828 1.581 0.222 0.331 1.000 0.625 CB 0.843 Z: 6 6.232 1.708 0.307 0.592 0.800 0.800 CB 1.428 Z: 10 3.498 1.476 -0.012 0.508 0.889 0.778 CB 0.893 Z: 12 7.726 2.013 0.517 0.452 0.636 0.455 CB 1.259 Z: 8 5.464 1.716 0.379 0.354 0.857 0.429 CB 1.192 Z: 10 20.211 2.021 0.589 0.812 1.000 0.778 O 1.599 10 residues pruned to eliminate duplicates Z: 7 2.520 1.576 0.171 0.275 0.833 0.500 CB 0.863 7 residues pruned to eliminate duplicates Z: 7 4.294 1.878 0.030 0.157 1.000 0.333 CB 1.381 7 residues pruned to eliminate duplicates Z: 10 9.613 1.799 0.163 0.754 0.889 0.667 N 1.374 10 residues pruned to eliminate duplicates Z: 11 7.000 1.798 0.147 0.359 1.000 0.500 N 1.249 11 residues pruned to eliminate duplicates Z: 12 5.577 1.703 0.434 0.555 0.818 0.545 CB 0.798 Z: 6 6.009 1.627 0.667 0.780 0.800 0.600 CB 0.968 Z: 7 3.038 1.825 0.690 0.300 0.667 0.500 CB 0.754 Z: 8 4.802 1.688 0.178 0.407 1.000 0.714 CB 1.006 10 residues pruned to eliminate duplicates Z: 9 4.164 1.492 0.585 0.404 0.625 0.500 N 1.103 Z: 12 9.742 1.974 0.682 0.518 0.818 0.455 CB 1.062 12 residues pruned to eliminate duplicates Z: 7 5.335 1.654 0.922 0.779 0.833 0.500 CB 0.643 5 residues pruned to eliminate duplicates Z: 12 3.264 1.296 0.258 0.429 0.909 0.545 CB 0.715 Z: 10 3.369 1.275 0.315 0.340 1.000 0.667 CB 0.798 Z: 19 29.812 2.256 0.553 0.791 0.889 0.556 CB 1.748 19 residues pruned to eliminate duplicates Z: 7 6.131 2.009 0.167 0.824 1.000 0.667 CB 0.807 Z: 8 3.550 1.568 0.441 0.348 0.857 0.286 CB 0.817 Z: 7 3.501 1.784 0.502 0.314 0.667 0.500 CB 0.982 Z: 6 6.235 1.807 0.272 0.455 1.000 0.800 CA 1.271 Z: 18 27.364 2.061 0.655 0.917 1.000 1.000 CB 1.373 18 residues pruned to eliminate duplicates 6 1.155 1.639 0.314 0.403 0.600 0.400 CB 0.443 ? Z: 6 3.784 1.531 -0.074 0.795 0.800 0.800 CB 1.153 Z: 17 13.146 1.993 0.651 0.370 0.875 0.438 CB 1.312 17 residues pruned to eliminate duplicates Z: 7 8.204 1.845 0.422 0.719 1.000 0.667 CB 1.047 Z: 10 4.754 1.542 0.453 0.565 0.778 0.556 CB 0.854 7 residues pruned to eliminate duplicates Z: 11 3.367 1.547 0.273 0.286 0.800 0.500 CB 0.859 Z: 18 7.317 2.008 0.143 0.397 0.882 0.353 CB 0.977 10 residues pruned to eliminate duplicates Z: 7 3.926 1.653 -0.041 0.318 1.000 0.333 O 1.236 Z: 10 8.745 1.894 0.332 0.428 1.000 0.667 CB 1.244 11 residues pruned to eliminate duplicates Z: 7 3.895 1.243 0.364 0.529 1.000 0.833 C 0.911 Z: 6 2.673 1.167 0.464 0.493 1.000 0.200 N 0.704 Z: 31 26.997 2.205 0.666 0.503 0.933 0.700 CB 1.433 31 residues pruned to eliminate duplicates Z: 8 10.626 1.894 0.403 0.580 1.000 0.714 N 1.399 9 residues pruned to eliminate duplicates Z: 8 6.575 1.808 0.803 0.380 0.714 0.571 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 3.914 1.741 0.738 0.382 0.600 0.600 N 1.093 Z: 6 8.360 1.824 0.519 0.651 1.000 0.600 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 3.208 1.782 0.638 0.282 0.600 0.600 CB 1.048 Z: 6 2.166 1.399 0.144 0.557 1.000 0.400 CB 0.573 6 1.622 1.258 -0.043 0.593 0.800 0.600 CB 0.689 ? Z: 29 18.858 2.000 0.479 0.557 0.821 0.571 CB 1.388 28 residues pruned to eliminate duplicates Z: 8 3.556 1.446 0.376 0.290 0.714 0.286 CB 1.197 Z: 8 4.030 1.327 0.648 0.657 0.714 0.571 C 0.843 Z: 8 7.892 1.874 0.299 0.443 0.857 0.571 CB 1.516 8 residues pruned to eliminate duplicates Z: 15 13.860 1.493 0.882 0.742 1.000 0.714 CB 1.061 13 residues pruned to eliminate duplicates 6 1.402 1.452 0.026 0.300 0.800 0.400 N 0.658 ? Z: 6 2.315 1.373 -0.082 0.677 1.000 0.800 CB 0.698 6 1.323 1.278 0.805 0.296 0.600 0.600 CB 0.537 ? Z: 7 3.781 1.583 0.121 0.405 1.000 0.500 N 0.961 Z: 7 3.763 1.463 0.347 0.402 1.000 0.333 O 0.864 Z: 6 4.402 1.645 0.321 0.399 1.000 0.600 N 1.008 Z: 35 27.359 2.137 0.640 0.526 0.912 0.529 CB 1.432 35 residues pruned to eliminate duplicates Z: 8 4.063 1.717 0.219 0.374 0.857 0.571 CB 0.979 6 1.645 1.318 0.024 0.312 0.800 0.600 CB 0.839 ? Z: 12 6.738 1.917 0.220 0.452 0.818 0.545 CB 1.115 12 residues pruned to eliminate duplicates Z: 8 4.714 1.305 0.384 0.700 0.857 0.857 CB 0.959 Z: 8 6.720 1.795 0.287 0.521 1.000 0.714 CB 1.077 8 residues pruned to eliminate duplicates Z: 11 3.998 1.812 0.352 0.451 0.800 0.400 CB 0.678 Z: 7 2.053 1.386 0.392 0.263 0.500 0.333 CB 1.139 Z: 6 2.193 1.557 -0.008 0.221 1.000 0.400 CB 0.881 Z: 6 5.195 1.465 0.819 0.480 0.800 0.600 N 1.111 Z: 10 5.104 1.486 0.374 0.420 0.889 0.778 N 1.019 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.290 1.994 0.177 0.357 1.000 0.500 CB 1.460 10 residues pruned to eliminate duplicates Z: 6 3.534 1.489 0.296 0.368 0.800 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 13 4.239 1.735 0.267 0.250 0.750 0.417 CB 0.989 12 residues pruned to eliminate duplicates Z: 6 7.145 1.585 0.814 0.324 1.000 0.400 C 1.348 Z: 7 4.126 1.515 0.562 0.416 0.667 0.500 CA 1.166 6 residues pruned to eliminate duplicates Z: 6 5.462 1.629 0.610 0.551 1.000 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 9 7.728 1.826 0.261 0.504 1.000 0.500 N 1.182 9 residues pruned to eliminate duplicates Z: 9 7.615 1.839 0.298 0.492 0.875 0.500 N 1.300 9 residues pruned to eliminate duplicates Z: 10 8.952 1.871 0.303 0.417 0.889 0.444 CA 1.502 10 residues pruned to eliminate duplicates Z: 10 9.140 1.832 0.363 0.435 1.000 0.556 N 1.306 10 residues pruned to eliminate duplicates Z: 10 9.737 1.872 0.456 0.462 0.889 0.444 N 1.393 10 residues pruned to eliminate duplicates Z: 8 2.953 1.943 -0.094 0.216 1.000 0.143 CB 0.886 Z: 6 6.121 1.980 0.628 0.304 0.800 0.400 CB 1.321 6 residues pruned to eliminate duplicates Z: 6 5.516 1.648 0.694 0.327 1.000 0.600 O 1.069 6 residues pruned to eliminate duplicates Z: 6 2.491 1.287 0.441 0.212 0.800 0.400 C 1.055 Z: 7 8.272 1.745 0.528 0.766 0.833 0.667 CB 1.201 13 residues pruned to eliminate duplicates Z: 6 8.783 1.770 1.257 0.665 0.800 0.400 N 1.055 Z: 9 11.584 1.906 0.696 0.782 1.000 0.750 CB 0.989 15 residues pruned to eliminate duplicates Z: 10 13.084 1.859 0.461 0.865 1.000 1.000 CB 1.177 9 residues pruned to eliminate duplicates Z: 8 12.018 1.963 0.444 0.888 1.000 1.000 CB 1.154 8 residues pruned to eliminate duplicates Z: 8 11.608 2.071 0.321 0.822 1.000 0.714 CB 1.213 8 residues pruned to eliminate duplicates Z: 13 11.497 1.860 0.509 0.558 0.917 0.500 CB 1.220 13 residues pruned to eliminate duplicates Z: 10 10.026 1.973 0.301 0.495 1.000 0.556 CB 1.309 11 residues pruned to eliminate duplicates Z: 6 2.761 1.497 0.571 0.329 0.800 0.800 N 0.792 6 residues pruned to eliminate duplicates Z: 10 8.001 2.019 0.365 0.469 0.778 0.444 N 1.284 10 residues pruned to eliminate duplicates Z: 10 9.419 2.019 0.085 0.630 1.000 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 13 9.012 1.874 0.385 0.418 0.917 0.583 CB 1.190 12 residues pruned to eliminate duplicates Z: 6 2.926 1.679 0.626 0.452 0.800 0.600 CB 0.629 17 residues pruned to eliminate duplicates 6 1.918 1.473 0.409 0.219 0.600 0.200 N 0.958 ? Z: 6 2.987 1.643 0.344 0.426 0.800 0.800 N 0.817 6 residues pruned to eliminate duplicates Z: 33 16.925 2.046 0.399 0.457 0.875 0.531 CB 1.248 38 residues pruned to eliminate duplicates Z: 9 10.613 2.232 0.241 0.702 1.000 0.500 CB 1.128 9 residues pruned to eliminate duplicates Z: 36 19.181 2.139 0.210 0.549 0.914 0.543 CB 1.307 37 residues pruned to eliminate duplicates Z: 11 19.043 2.222 1.055 0.860 0.900 0.500 CB 1.078 11 residues pruned to eliminate duplicates Z: 24 16.993 2.065 0.258 0.556 0.957 0.478 CB 1.351 24 residues pruned to eliminate duplicates Z: 10 15.173 2.273 0.547 0.671 0.778 0.333 CB 1.580 10 residues pruned to eliminate duplicates Z: 26 20.051 2.076 0.448 0.537 0.880 0.600 CB 1.461 26 residues pruned to eliminate duplicates Z: 25 23.628 2.151 0.541 0.556 0.917 0.500 N 1.503 25 residues pruned to eliminate duplicates Z: 39 17.130 2.080 0.330 0.517 0.816 0.526 CB 1.210 39 residues pruned to eliminate duplicates Z: 24 15.910 2.183 0.443 0.381 0.783 0.652 CB 1.528 24 residues pruned to eliminate duplicates Z: 28 24.305 2.075 0.702 0.548 0.889 0.556 CB 1.422 28 residues pruned to eliminate duplicates Z: 46 26.725 2.107 0.356 0.570 0.933 0.600 CB 1.397 45 residues pruned to eliminate duplicates Z: 21 25.045 2.007 0.537 0.882 0.950 0.800 CB 1.383 21 residues pruned to eliminate duplicates Z: 28 16.231 2.029 0.402 0.511 0.778 0.593 CB 1.396 28 residues pruned to eliminate duplicates Z: 22 22.731 2.068 0.682 0.629 0.905 0.619 CB 1.396 22 residues pruned to eliminate duplicates Z: 43 17.363 2.069 0.338 0.529 0.810 0.405 CB 1.162 43 residues pruned to eliminate duplicates Z: 31 17.558 2.051 0.321 0.525 0.867 0.500 CB 1.332 31 residues pruned to eliminate duplicates Z: 15 12.096 1.974 0.650 0.702 0.714 0.357 CB 1.157 15 residues pruned to eliminate duplicates Z: 32 14.868 1.980 0.601 0.588 0.710 0.516 CB 1.091 32 residues pruned to eliminate duplicates Z: 33 19.927 2.009 0.460 0.509 0.875 0.406 CB 1.360 33 residues pruned to eliminate duplicates Z: 11 6.526 1.774 0.457 0.649 0.800 0.600 CB 0.868 11 residues pruned to eliminate duplicates Z: 12 9.901 1.765 0.327 0.728 1.000 0.545 CB 1.038 12 residues pruned to eliminate duplicates Z: 15 20.640 2.150 0.680 0.620 0.857 0.714 CB 1.591 15 residues pruned to eliminate duplicates Z: 16 16.995 2.122 0.453 0.652 0.933 0.733 CB 1.324 16 residues pruned to eliminate duplicates Z: 19 25.953 2.084 0.364 0.843 1.000 0.778 CB 1.603 19 residues pruned to eliminate duplicates Z: 17 28.966 2.125 0.563 0.856 0.938 0.562 N 1.715 18 residues pruned to eliminate duplicates Z: 20 26.961 2.101 0.674 0.825 0.947 0.684 CB 1.401 20 residues pruned to eliminate duplicates Z: 13 17.137 2.208 0.724 0.585 0.917 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 13 18.218 2.146 0.797 0.732 0.917 0.833 CB 1.208 13 residues pruned to eliminate duplicates Z: 14 19.484 2.156 0.926 0.613 0.846 0.538 CB 1.382 13 residues pruned to eliminate duplicates Z: 19 31.051 2.202 0.773 0.826 0.944 0.667 CB 1.498 19 residues pruned to eliminate duplicates Z: 19 29.624 2.101 0.918 0.826 0.944 0.778 CB 1.383 19 residues pruned to eliminate duplicates Z: 16 10.816 1.897 0.718 0.637 0.667 0.400 CB 1.130 16 residues pruned to eliminate duplicates Z: 14 17.128 2.169 0.945 0.673 0.923 0.615 CB 1.040 14 residues pruned to eliminate duplicates Z: 15 17.619 1.995 0.649 0.575 0.929 0.643 CB 1.434 15 residues pruned to eliminate duplicates Z: 11 24.532 2.217 0.617 0.851 1.000 0.700 CB 1.602 11 residues pruned to eliminate duplicates Z: 14 15.885 2.045 0.768 0.679 0.769 0.462 CB 1.343 14 residues pruned to eliminate duplicates Z: 14 17.420 1.992 0.842 0.636 0.769 0.538 N 1.506 14 residues pruned to eliminate duplicates Z: 9 6.474 1.826 0.259 0.813 0.750 0.500 N 1.011 Z: 9 9.512 1.863 0.356 0.819 0.750 0.750 N 1.346 9 residues pruned to eliminate duplicates Z: 10 8.742 1.686 0.291 0.793 0.889 0.556 N 1.165 9 residues pruned to eliminate duplicates Z: 10 9.540 1.736 0.290 0.825 1.000 0.444 N 1.072 10 residues pruned to eliminate duplicates Z: 8 9.674 1.871 0.367 0.848 0.857 0.714 N 1.238 8 residues pruned to eliminate duplicates Z: 12 5.282 1.645 0.471 0.623 0.727 0.455 N 0.806 12 residues pruned to eliminate duplicates Z: 14 10.496 1.641 0.589 0.681 0.923 0.615 N 1.025 8 residues pruned to eliminate duplicates Z: 13 10.872 1.695 0.462 0.726 0.917 0.583 N 1.127 13 residues pruned to eliminate duplicates Z: 13 10.477 1.744 0.415 0.683 0.917 0.750 N 1.130 14 residues pruned to eliminate duplicates Z: 13 11.758 1.715 0.488 0.701 0.917 0.667 N 1.208 14 residues pruned to eliminate duplicates Z: 7 7.459 2.056 0.245 0.601 0.833 0.833 CB 1.297 16 residues pruned to eliminate duplicates Z: 7 9.626 1.997 0.510 0.390 1.000 0.667 CB 1.464 7 residues pruned to eliminate duplicates Z: 6 8.450 1.765 0.592 0.795 1.000 1.000 CA 1.039 6 residues pruned to eliminate duplicates Z: 13 5.793 1.836 0.105 0.420 0.833 0.500 CB 1.075 14 residues pruned to eliminate duplicates Z: 14 13.176 1.626 0.338 0.871 1.000 0.769 CB 1.225 14 residues pruned to eliminate duplicates Z: 14 12.706 1.663 0.484 0.882 0.923 0.769 CB 1.119 14 residues pruned to eliminate duplicates Z: 9 8.680 1.766 0.815 0.611 0.875 0.375 CB 0.985 9 residues pruned to eliminate duplicates Z: 11 8.957 1.793 0.890 0.443 0.800 0.300 CB 1.108 11 residues pruned to eliminate duplicates Z: 11 8.533 1.752 0.538 0.353 1.000 0.400 CB 1.174 11 residues pruned to eliminate duplicates Z: 29 8.593 1.806 0.503 0.360 0.750 0.500 CB 0.928 26 residues pruned to eliminate duplicates Z: 8 12.117 1.817 0.301 0.770 1.000 0.571 CB 1.526 9 residues pruned to eliminate duplicates Z: 8 9.727 1.846 0.617 0.610 0.857 0.571 CB 1.294 8 residues pruned to eliminate duplicates Z: 15 10.706 1.810 0.440 0.452 0.857 0.429 CB 1.346 12 residues pruned to eliminate duplicates Z: 8 5.822 1.769 0.487 0.701 0.714 0.429 CB 0.975 8 residues pruned to eliminate duplicates Z: 14 5.834 1.853 0.478 0.246 0.692 0.462 N 1.144 12 residues pruned to eliminate duplicates Z: 14 14.603 2.120 0.197 0.679 0.923 0.692 N 1.466 14 residues pruned to eliminate duplicates Z: 9 3.849 1.800 0.494 0.275 0.625 0.375 N 1.045 13 residues pruned to eliminate duplicates Z: 11 17.803 2.222 0.390 0.858 0.900 0.700 N 1.492 12 residues pruned to eliminate duplicates Z: 12 18.286 2.045 0.297 0.895 1.000 0.818 N 1.490 12 residues pruned to eliminate duplicates Z: 13 13.696 1.992 0.542 0.639 0.833 0.583 N 1.356 13 residues pruned to eliminate duplicates Z: 20 14.201 1.927 0.452 0.510 0.789 0.474 CB 1.460 20 residues pruned to eliminate duplicates Z: 27 14.844 1.860 0.418 0.560 0.769 0.423 CB 1.353 27 residues pruned to eliminate duplicates Z: 8 6.081 2.015 0.173 0.558 0.714 0.571 CB 1.288 8 residues pruned to eliminate duplicates Z: 11 18.863 2.180 0.544 0.860 0.900 0.700 N 1.448 11 residues pruned to eliminate duplicates Z: 19 10.466 1.897 0.377 0.533 0.722 0.444 CB 1.266 19 residues pruned to eliminate duplicates Z: 8 7.852 2.120 0.286 0.618 0.714 0.714 CB 1.364 7 residues pruned to eliminate duplicates Z: 6 3.321 1.661 0.452 0.227 0.800 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 10 5.964 2.061 0.016 0.325 0.778 0.333 CB 1.479 10 residues pruned to eliminate duplicates Z: 10 11.530 2.159 0.333 0.396 1.000 0.444 CB 1.491 10 residues pruned to eliminate duplicates Z: 27 14.009 2.127 0.335 0.424 0.846 0.538 CB 1.238 27 residues pruned to eliminate duplicates Z: 23 11.248 2.225 0.241 0.384 0.773 0.500 CB 1.271 23 residues pruned to eliminate duplicates Z: 25 14.607 2.025 0.480 0.467 0.875 0.500 CB 1.176 25 residues pruned to eliminate duplicates Z: 38 25.449 2.239 0.501 0.537 0.919 0.486 CB 1.307 38 residues pruned to eliminate duplicates Z: 46 21.413 2.015 0.502 0.439 0.822 0.489 CB 1.367 47 residues pruned to eliminate duplicates Z: 6 4.005 1.797 0.313 0.324 1.000 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 30 24.909 2.222 0.662 0.522 0.897 0.414 CB 1.367 30 residues pruned to eliminate duplicates Z: 34 29.955 2.257 0.424 0.591 1.000 0.576 CB 1.487 34 residues pruned to eliminate duplicates Z: 40 31.227 2.232 0.655 0.662 0.923 0.590 CB 1.262 40 residues pruned to eliminate duplicates Z: 44 27.776 2.153 0.441 0.600 0.907 0.674 CB 1.369 44 residues pruned to eliminate duplicates Z: 16 13.060 2.144 0.331 0.501 0.933 0.667 CB 1.266 16 residues pruned to eliminate duplicates Z: 22 16.178 2.283 0.317 0.422 0.905 0.524 CB 1.408 22 residues pruned to eliminate duplicates Z: 29 25.812 2.272 0.426 0.518 0.929 0.571 CB 1.593 29 residues pruned to eliminate duplicates Z: 26 13.263 2.151 0.339 0.395 0.840 0.440 CB 1.225 26 residues pruned to eliminate duplicates Z: 40 21.610 2.023 0.470 0.469 0.949 0.590 CB 1.266 40 residues pruned to eliminate duplicates Z: 33 25.725 2.243 0.579 0.500 0.906 0.500 CB 1.418 33 residues pruned to eliminate duplicates Z: 42 23.975 2.078 0.452 0.502 0.878 0.634 CB 1.410 42 residues pruned to eliminate duplicates Z: 35 24.036 2.180 0.511 0.483 0.882 0.471 CB 1.443 35 residues pruned to eliminate duplicates Z: 30 24.057 2.232 0.447 0.510 0.931 0.690 CB 1.472 30 residues pruned to eliminate duplicates Z: 16 15.061 2.073 0.542 0.515 0.733 0.533 CB 1.634 16 residues pruned to eliminate duplicates Z: 24 18.350 1.876 0.760 0.575 0.826 0.478 N 1.305 24 residues pruned to eliminate duplicates Z: 12 25.905 2.302 0.744 0.703 0.909 0.636 N 1.779 12 residues pruned to eliminate duplicates Z: 20 26.485 2.215 0.759 0.652 0.895 0.684 CB 1.512 20 residues pruned to eliminate duplicates Z: 48 30.640 2.154 0.470 0.609 0.936 0.660 CB 1.359 48 residues pruned to eliminate duplicates Z: 23 25.645 2.111 0.598 0.589 0.909 0.636 CB 1.636 23 residues pruned to eliminate duplicates Z: 44 28.744 2.157 0.631 0.597 0.884 0.442 CB 1.285 44 residues pruned to eliminate duplicates Z: 35 18.348 2.053 0.361 0.529 0.765 0.412 CB 1.431 35 residues pruned to eliminate duplicates Z: 32 17.553 2.111 0.627 0.408 0.742 0.419 CB 1.364 32 residues pruned to eliminate duplicates Z: 37 25.394 2.227 0.561 0.508 0.861 0.528 CB 1.403 37 residues pruned to eliminate duplicates Z: 38 26.992 2.212 0.655 0.585 0.865 0.486 CB 1.292 38 residues pruned to eliminate duplicates Z: 10 10.858 1.924 0.489 0.536 0.889 0.556 CB 1.373 9 residues pruned to eliminate duplicates Z: 12 17.140 2.209 0.597 0.649 0.818 0.545 CB 1.558 12 residues pruned to eliminate duplicates Z: 11 7.119 1.906 0.573 0.449 0.800 0.400 CB 0.989 10 residues pruned to eliminate duplicates Z: 6 11.689 1.839 0.883 0.608 1.000 0.800 CB 1.362 Z: 6 6.295 1.633 0.615 0.617 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 6.442 1.699 0.533 0.442 0.857 0.429 CB 1.158 8 residues pruned to eliminate duplicates Z: 11 7.615 1.856 0.207 0.470 0.900 0.600 CB 1.233 10 residues pruned to eliminate duplicates 287 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 6 E: 6 F: 10 G: 12 H: 7 I: 7 J: 10 K: 12 L: 48 M: 18 N: 14 O: 59 P: 7 Q: 51 CC for partial structure against native data = 17.60 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.573, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.657, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.676, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.662, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.659, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.656, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3555 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 697 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 25.117 1.928 0.534 0.776 0.909 0.636 CB 1.561 B: 12 27.593 2.136 0.586 0.834 1.000 0.818 O 1.840 12 residues pruned to eliminate duplicates C: 11 24.357 2.242 0.688 0.839 0.900 0.500 N 1.688 11 residues pruned to eliminate duplicates D: 9 6.935 1.944 0.183 0.492 0.750 0.750 CB 1.433 E: 14 18.580 2.038 0.264 0.901 1.000 1.000 CB 1.428 F: 9 15.840 2.358 0.544 0.799 0.750 0.750 CB 1.578 9 residues pruned to eliminate duplicates G: 8 12.839 1.963 0.441 0.551 1.000 0.571 CB 1.633 9 residues pruned to eliminate duplicates H: 13 22.835 2.059 0.498 0.925 1.000 0.917 CB 1.499 13 residues pruned to eliminate duplicates I: 20 14.635 2.037 0.380 0.742 0.737 0.474 CB 1.305 20 residues pruned to eliminate duplicates J: 12 4.605 2.072 0.025 0.453 0.727 0.636 CB 0.943 K: 12 10.629 1.814 0.523 0.803 0.818 0.545 CB 1.088 L: 7 5.132 1.988 0.260 0.532 0.667 0.667 CB 1.216 M: 6 2.243 1.894 0.461 0.553 0.600 0.400 CB 0.574 N: 12 11.779 2.008 0.753 0.758 0.818 0.545 CB 0.980 O: 10 3.665 1.784 0.399 0.259 0.667 0.333 CB 0.968 P: 16 7.987 2.128 0.224 0.433 0.800 0.533 CB 1.060 12 residues pruned to eliminate duplicates Q: 7 4.812 2.094 0.420 0.244 0.667 0.500 CB 1.331 R: 16 24.139 2.104 0.458 0.887 1.000 0.867 CB 1.465 12 residues pruned to eliminate duplicates S: 10 6.386 1.907 0.141 0.623 0.889 0.444 CB 0.979 10 residues pruned to eliminate duplicates T: 19 20.783 2.042 0.623 0.854 0.944 0.722 CB 1.156 14 residues pruned to eliminate duplicates U: 16 17.225 2.039 0.634 0.821 0.867 0.867 CB 1.166 16 residues pruned to eliminate duplicates V: 10 6.131 2.143 0.156 0.371 0.667 0.444 CB 1.421 W: 16 24.585 2.016 0.683 0.843 1.000 0.733 N 1.393 18 residues pruned to eliminate duplicates X: 12 16.359 1.940 0.624 0.828 0.909 0.727 CB 1.297 10 residues pruned to eliminate duplicates Y: 19 21.401 2.050 0.541 0.851 0.944 0.667 CB 1.251 19 residues pruned to eliminate duplicates Z: 12 27.070 2.188 0.643 0.817 0.909 0.636 CB 1.897 12 residues pruned to eliminate duplicates Z: 8 5.814 1.601 0.350 0.372 0.857 0.429 CA 1.359 Z: 7 6.199 1.887 0.524 0.608 0.667 0.500 CB 1.192 Z: 24 16.782 1.849 0.330 0.880 0.957 0.870 CB 1.078 17 residues pruned to eliminate duplicates Z: 18 31.514 2.172 0.753 0.902 1.000 0.824 CB 1.432 19 residues pruned to eliminate duplicates Z: 13 25.806 2.184 0.541 0.856 1.000 0.833 CB 1.632 13 residues pruned to eliminate duplicates Z: 10 10.217 1.986 0.587 0.727 0.667 0.667 N 1.321 12 residues pruned to eliminate duplicates Z: 12 10.191 2.041 0.480 0.274 0.818 0.636 N 1.607 12 residues pruned to eliminate duplicates Z: 10 8.259 1.902 0.400 0.537 0.889 0.444 CB 1.121 Z: 7 9.429 1.679 0.593 0.710 1.000 0.500 CA 1.189 7 residues pruned to eliminate duplicates Z: 11 7.586 1.798 0.457 0.341 1.000 0.700 CB 1.089 6 residues pruned to eliminate duplicates Z: 8 5.052 2.016 0.803 0.687 0.714 0.571 CB 0.619 Z: 11 5.087 1.824 0.175 0.356 0.800 0.600 CB 1.096 9 residues pruned to eliminate duplicates Z: 9 10.575 1.854 0.847 0.454 0.875 0.625 CB 1.308 Z: 6 6.017 2.087 0.638 0.614 0.600 0.400 CB 1.177 Z: 10 6.461 2.197 -0.004 0.593 0.889 0.556 CB 1.013 10 residues pruned to eliminate duplicates Z: 6 4.419 1.895 0.527 0.851 1.000 0.800 CB 0.505 Z: 10 8.456 1.946 0.581 0.732 0.667 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 14 14.690 1.798 0.602 0.865 0.923 0.846 CB 1.123 6 1.593 1.644 0.300 0.300 0.600 0.600 CB 0.694 ? Z: 8 5.214 2.104 -0.091 0.332 0.714 0.571 O 1.734 Z: 11 10.317 1.998 0.475 0.859 1.000 0.700 CB 0.815 8 residues pruned to eliminate duplicates Z: 10 6.872 1.760 0.456 0.364 0.889 0.556 CA 1.163 10 residues pruned to eliminate duplicates Z: 14 8.186 1.851 0.382 0.300 0.923 0.538 CB 1.202 8 residues pruned to eliminate duplicates Z: 10 7.953 1.714 0.377 0.822 0.889 0.556 CB 0.956 Z: 33 20.506 2.193 0.552 0.471 0.906 0.625 CB 1.211 26 residues pruned to eliminate duplicates Z: 7 7.853 1.799 0.398 0.616 0.833 0.833 CB 1.370 Z: 8 4.960 1.738 0.624 0.484 0.714 0.429 CB 0.945 7 residues pruned to eliminate duplicates Z: 9 3.148 1.544 0.250 0.182 1.000 0.250 CB 0.845 Z: 16 9.287 1.686 0.507 0.336 0.933 0.467 CB 1.210 10 residues pruned to eliminate duplicates Z: 15 22.224 2.095 0.686 0.850 0.929 0.643 CB 1.341 15 residues pruned to eliminate duplicates Z: 12 9.165 1.968 0.241 0.478 0.818 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 14 13.964 2.102 0.484 0.577 0.846 0.538 CB 1.363 14 residues pruned to eliminate duplicates Z: 26 11.353 2.038 0.291 0.445 0.800 0.520 CB 1.142 18 residues pruned to eliminate duplicates Z: 7 3.557 1.744 0.529 0.420 0.833 0.667 N 0.710 Z: 23 17.684 2.047 0.449 0.585 0.909 0.682 CB 1.289 29 residues pruned to eliminate duplicates Z: 18 24.903 2.015 0.709 0.870 1.000 0.765 CB 1.280 18 residues pruned to eliminate duplicates Z: 11 6.127 1.927 -0.105 0.349 0.900 0.500 N 1.471 13 residues pruned to eliminate duplicates Z: 10 23.273 2.230 0.486 0.825 0.889 0.778 O 1.988 Z: 6 4.288 1.675 0.118 0.631 0.800 0.800 N 1.132 6 residues pruned to eliminate duplicates Z: 15 10.604 1.904 0.425 0.843 0.929 0.714 CB 0.838 Z: 10 6.223 1.733 0.384 0.254 0.889 0.556 CB 1.290 10 residues pruned to eliminate duplicates Z: 7 4.709 1.645 0.565 0.380 0.667 0.667 CB 1.273 Z: 18 26.191 2.226 0.387 0.902 1.000 0.941 CB 1.467 18 residues pruned to eliminate duplicates Z: 16 26.993 2.129 0.755 0.771 0.933 0.667 CB 1.571 16 residues pruned to eliminate duplicates Z: 6 3.109 1.505 0.071 0.568 0.800 0.600 O 1.009 Z: 7 3.612 2.008 0.234 0.315 0.667 0.333 CB 1.095 Z: 9 8.146 1.562 0.537 0.440 1.000 0.500 O 1.276 Z: 12 6.156 1.823 0.471 0.324 0.818 0.455 CB 1.026 9 residues pruned to eliminate duplicates Z: 7 8.233 1.784 0.496 0.800 0.833 0.667 CB 1.163 7 residues pruned to eliminate duplicates Z: 18 27.323 2.148 0.725 0.897 1.000 0.824 CB 1.280 18 residues pruned to eliminate duplicates Z: 10 6.784 1.719 0.742 0.342 0.778 0.556 CB 1.153 10 residues pruned to eliminate duplicates Z: 11 7.372 2.061 0.208 0.367 0.800 0.600 CB 1.350 11 residues pruned to eliminate duplicates Z: 6 10.120 1.983 0.428 0.685 1.000 0.600 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 2.727 1.850 0.018 0.752 0.800 0.600 CB 0.646 Z: 6 4.877 1.522 0.049 0.784 1.000 0.600 CB 1.064 Z: 8 5.720 1.912 0.253 0.738 1.000 0.714 CB 0.730 6 residues pruned to eliminate duplicates Z: 14 12.822 1.908 0.275 0.794 0.846 0.538 CB 1.335 14 residues pruned to eliminate duplicates Z: 9 5.396 1.821 0.353 0.546 0.750 0.375 CB 0.986 7 residues pruned to eliminate duplicates Z: 13 6.322 1.684 0.451 0.315 0.750 0.417 CB 1.221 Z: 12 8.728 1.988 0.594 0.765 1.000 0.727 CB 0.656 Z: 7 4.595 1.663 0.267 0.448 0.833 0.667 CB 1.127 6 residues pruned to eliminate duplicates Z: 6 4.097 1.760 0.311 0.380 1.000 0.600 CB 0.902 Z: 6 11.091 1.844 1.105 0.601 1.000 0.400 CB 1.160 Z: 10 11.916 1.831 0.474 0.868 0.889 0.556 CA 1.211 Z: 10 13.788 2.064 0.395 0.798 0.889 0.667 CB 1.383 10 residues pruned to eliminate duplicates Z: 6 3.780 1.753 0.214 0.550 0.800 0.600 CB 0.946 Z: 10 5.806 1.895 0.125 0.309 0.889 0.556 CB 1.263 10 residues pruned to eliminate duplicates Z: 21 33.193 2.094 0.571 0.843 1.000 0.550 CB 1.680 30 residues pruned to eliminate duplicates Z: 16 15.962 2.001 0.214 0.812 0.933 0.733 CB 1.386 16 residues pruned to eliminate duplicates Z: 6 3.843 1.461 0.191 0.491 1.000 0.600 O 0.997 Z: 6 8.114 1.985 0.109 0.870 1.000 0.800 CB 1.203 6 residues pruned to eliminate duplicates Z: 6 2.229 1.253 0.531 0.409 0.600 0.600 C 0.953 Z: 14 10.646 2.119 0.454 0.421 0.769 0.385 CB 1.353 18 residues pruned to eliminate duplicates Z: 21 27.947 2.105 0.519 0.860 0.950 0.550 CB 1.513 21 residues pruned to eliminate duplicates Z: 7 4.695 1.890 -0.313 0.677 1.000 0.833 CB 1.254 7 residues pruned to eliminate duplicates Z: 6 8.602 1.849 0.521 0.732 1.000 0.600 CB 1.110 Z: 6 2.761 1.488 0.209 0.465 0.800 0.800 O 0.889 Z: 9 8.575 1.791 0.224 0.823 1.000 0.750 CB 1.046 9 residues pruned to eliminate duplicates Z: 8 5.273 1.990 0.175 0.322 0.857 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 9 8.301 1.814 0.567 0.834 0.750 0.625 N 1.032 9 residues pruned to eliminate duplicates Z: 7 3.261 1.519 0.717 0.517 0.667 0.500 N 0.753 Z: 9 7.040 1.492 0.542 0.411 1.000 0.375 CA 1.187 Z: 8 9.046 1.800 0.686 0.858 1.000 0.857 CB 0.829 5 residues pruned to eliminate duplicates Z: 9 3.609 1.829 0.159 0.725 0.875 0.625 CB 0.561 9 residues pruned to eliminate duplicates Z: 7 3.039 1.516 0.421 0.395 0.667 0.500 CB 0.966 6 residues pruned to eliminate duplicates Z: 7 2.233 1.535 -0.134 0.338 0.667 0.500 CB 1.228 6 1.833 1.264 0.254 0.483 0.800 0.600 N 0.658 ? Z: 9 5.242 1.632 0.513 0.415 0.750 0.375 N 1.093 Z: 9 14.065 1.893 0.644 0.770 0.875 0.875 CB 1.438 Z: 7 4.325 1.394 0.385 0.588 0.833 0.500 CB 1.009 Z: 20 5.878 1.825 0.798 0.651 0.842 0.474 CB 0.424 20 residues pruned to eliminate duplicates Z: 10 6.357 1.933 0.306 0.330 0.778 0.556 N 1.299 10 residues pruned to eliminate duplicates Z: 7 9.413 1.790 0.637 0.698 1.000 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 9 7.782 1.975 0.589 0.737 0.875 0.500 CB 0.810 9 residues pruned to eliminate duplicates Z: 9 12.833 1.791 0.629 0.856 0.875 0.625 CB 1.311 9 residues pruned to eliminate duplicates Z: 12 9.687 1.882 0.298 0.829 1.000 0.727 CB 0.899 12 residues pruned to eliminate duplicates Z: 6 5.321 1.592 0.404 0.496 0.800 0.600 O 1.335 7 residues pruned to eliminate duplicates Z: 8 2.606 1.459 0.192 0.356 1.000 0.429 CB 0.662 Z: 10 8.976 1.952 0.631 0.341 0.778 0.444 N 1.437 Z: 8 5.998 1.900 0.074 0.546 0.857 0.571 CB 1.239 16 residues pruned to eliminate duplicates Z: 6 2.482 1.251 0.346 0.688 0.600 0.400 O 0.924 Z: 19 25.995 1.992 0.640 0.857 1.000 0.722 CB 1.381 22 residues pruned to eliminate duplicates Z: 10 5.979 1.862 0.642 0.375 0.667 0.444 CB 1.117 Z: 6 6.045 1.917 0.491 0.278 0.800 0.200 O 1.520 Z: 8 8.004 1.827 0.385 0.613 0.714 0.571 N 1.504 8 residues pruned to eliminate duplicates Z: 7 2.516 1.576 0.858 0.449 0.333 0.333 CB 1.109 Z: 7 5.964 1.765 0.663 0.451 0.667 0.500 CB 1.308 7 residues pruned to eliminate duplicates Z: 8 3.899 1.877 -0.017 0.284 0.857 0.286 CB 1.188 8 residues pruned to eliminate duplicates Z: 6 2.239 1.802 0.362 0.722 0.800 0.600 CB 0.417 Z: 9 14.240 1.814 0.753 0.757 0.875 0.750 O 1.440 9 residues pruned to eliminate duplicates Z: 9 4.296 1.500 0.344 0.475 0.750 0.625 CB 1.030 Z: 10 8.560 1.576 0.526 0.660 0.889 0.556 CB 1.150 Z: 6 3.499 1.232 0.745 0.615 1.000 0.400 N 0.653 Z: 11 14.770 2.121 0.365 0.859 0.900 0.800 CB 1.319 11 residues pruned to eliminate duplicates Z: 9 4.818 1.394 0.718 0.360 0.875 0.500 CB 0.944 Z: 8 5.493 1.603 0.308 0.425 1.000 0.429 CB 1.070 Z: 6 5.055 1.696 0.414 0.392 0.800 0.600 N 1.322 6 residues pruned to eliminate duplicates Z: 9 7.057 1.905 0.495 0.578 0.875 0.750 N 0.929 9 residues pruned to eliminate duplicates Z: 8 6.667 1.563 1.126 0.792 1.000 0.857 CB 0.587 Z: 9 4.772 1.464 0.231 0.375 0.875 0.500 N 1.222 6 0.941 1.574 -0.247 0.400 0.800 0.400 CB 0.493 ? Z: 9 9.407 1.938 0.152 0.881 1.000 1.000 CB 1.079 9 residues pruned to eliminate duplicates Z: 14 20.742 2.062 0.933 0.733 0.846 0.615 CB 1.384 14 residues pruned to eliminate duplicates Z: 6 3.200 1.336 1.117 0.509 1.000 0.600 CB 0.501 Z: 6 4.440 1.759 0.024 0.460 1.000 0.600 CB 1.149 Z: 11 5.492 1.698 0.348 0.383 0.700 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 10 4.017 1.953 0.146 0.387 0.889 0.333 CB 0.758 10 residues pruned to eliminate duplicates Z: 21 24.048 1.895 0.660 0.789 1.000 0.650 CB 1.326 20 residues pruned to eliminate duplicates 6 1.585 1.245 0.437 0.292 0.600 0.400 N 0.834 ? Z: 6 5.814 1.599 0.668 0.855 1.000 0.600 CB 0.719 Z: 6 2.123 1.498 0.103 0.240 0.600 0.200 O 1.295 Z: 12 6.701 1.598 0.464 0.290 1.000 0.455 CB 1.094 12 residues pruned to eliminate duplicates Z: 6 6.313 1.831 0.126 0.649 1.000 0.800 CB 1.192 Z: 14 12.979 2.197 0.589 0.435 0.769 0.231 CB 1.432 14 residues pruned to eliminate duplicates Z: 8 2.730 1.459 0.128 0.430 0.714 0.286 CB 0.944 Z: 10 3.143 1.402 0.736 0.293 0.556 0.333 CB 0.977 Z: 15 10.330 2.143 0.583 0.510 0.786 0.500 CB 1.025 15 residues pruned to eliminate duplicates Z: 9 6.395 1.745 0.252 0.685 0.750 0.625 N 1.165 18 residues pruned to eliminate duplicates Z: 11 2.976 1.652 0.244 0.139 0.600 0.500 CB 1.195 11 residues pruned to eliminate duplicates Z: 7 6.689 1.577 0.558 0.507 0.833 0.667 N 1.325 6 0.903 1.322 0.393 0.628 0.800 0.400 CB 0.243 ? Z: 6 4.291 1.625 0.964 0.305 0.600 0.400 C 1.244 Z: 7 5.677 1.696 0.305 0.400 1.000 0.833 CB 1.163 7 residues pruned to eliminate duplicates Z: 8 5.571 1.866 0.328 0.448 0.857 0.714 CB 1.047 9 residues pruned to eliminate duplicates 6 1.327 1.381 -0.083 0.361 0.600 0.600 CB 0.908 ? Z: 7 3.463 1.493 0.494 0.284 0.667 0.333 CB 1.213 Z: 6 6.281 1.358 1.102 0.771 1.000 0.800 CB 0.775 Z: 9 6.220 1.841 0.571 0.391 0.875 0.500 CB 0.976 9 residues pruned to eliminate duplicates Z: 8 4.559 1.624 0.191 0.471 0.857 0.571 CB 1.071 Z: 6 4.363 1.483 0.435 0.451 0.800 0.600 CB 1.205 Z: 10 8.913 1.831 0.243 0.405 1.000 0.556 N 1.443 10 residues pruned to eliminate duplicates Z: 6 3.811 1.210 0.584 0.465 1.000 0.800 O 0.921 Z: 8 3.423 1.525 0.241 0.501 0.857 0.571 CB 0.797 Z: 15 18.262 1.945 0.506 0.790 0.929 0.714 N 1.391 15 residues pruned to eliminate duplicates Z: 6 5.665 1.666 0.408 0.720 0.800 0.600 CB 1.107 Z: 7 4.575 1.549 0.245 0.698 0.833 0.833 CB 0.971 Z: 12 7.962 2.026 0.232 0.487 1.000 0.545 CB 0.975 12 residues pruned to eliminate duplicates Z: 14 20.730 2.205 0.287 0.736 1.000 0.923 CB 1.639 9 residues pruned to eliminate duplicates Z: 6 4.700 1.476 0.425 0.785 1.000 0.800 O 0.778 5 residues pruned to eliminate duplicates Z: 10 2.891 1.560 0.617 0.060 0.556 0.444 CB 1.227 Z: 16 6.324 1.964 0.117 0.309 0.733 0.400 CB 1.254 16 residues pruned to eliminate duplicates Z: 15 10.736 2.021 0.687 0.557 0.571 0.357 N 1.394 15 residues pruned to eliminate duplicates Z: 8 2.298 1.564 -0.059 0.275 0.857 0.143 CB 0.888 Z: 10 9.348 1.897 0.329 0.379 1.000 0.667 N 1.406 10 residues pruned to eliminate duplicates Z: 8 6.967 1.883 0.358 0.366 0.714 0.429 O 1.664 8 residues pruned to eliminate duplicates Z: 13 11.291 1.736 0.571 0.527 0.833 0.500 O 1.397 Z: 12 5.815 2.023 -0.075 0.408 0.909 0.364 CB 1.135 12 residues pruned to eliminate duplicates Z: 13 8.955 1.883 0.401 0.522 0.750 0.417 N 1.278 12 residues pruned to eliminate duplicates 6 1.747 2.257 -0.428 0.481 0.800 0.800 CB 0.772 ? Z: 7 6.937 1.692 0.692 0.679 0.833 0.500 N 1.007 Z: 10 3.806 1.341 0.393 0.480 0.778 0.333 CB 0.891 Z: 7 2.096 1.573 0.467 0.092 0.667 0.333 CB 0.939 Z: 6 2.332 1.316 0.583 0.248 0.800 0.600 CB 0.836 Z: 18 15.324 1.881 0.672 0.769 0.941 0.588 CB 0.989 18 residues pruned to eliminate duplicates Z: 10 6.582 1.630 0.427 0.520 0.778 0.556 N 1.189 Using tripeptides from previous cycle as seeds Z: 7 5.639 1.752 0.155 0.886 1.000 1.000 CB 0.820 12 residues pruned to eliminate duplicates Z: 8 3.692 1.565 -0.084 0.870 1.000 1.000 CB 0.710 7 residues pruned to eliminate duplicates Z: 8 6.267 1.628 0.172 0.846 0.857 0.714 CB 1.077 8 residues pruned to eliminate duplicates Z: 8 7.731 1.630 0.394 0.891 1.000 0.714 CB 0.925 8 residues pruned to eliminate duplicates Z: 6 3.640 1.693 0.176 0.288 0.800 0.800 CB 1.297 Z: 7 7.046 1.391 0.931 0.487 1.000 0.667 O 1.086 7 residues pruned to eliminate duplicates Z: 7 10.157 1.927 0.595 0.634 0.833 0.500 CA 1.427 7 residues pruned to eliminate duplicates Z: 9 9.278 1.934 0.323 0.497 0.875 0.375 CB 1.470 9 residues pruned to eliminate duplicates Z: 8 8.384 2.025 0.384 0.523 0.857 0.714 CB 1.289 8 residues pruned to eliminate duplicates Z: 9 10.853 2.008 0.616 0.446 0.875 0.500 CB 1.428 9 residues pruned to eliminate duplicates Z: 7 4.787 1.567 0.229 0.472 1.000 0.333 CB 1.044 6 residues pruned to eliminate duplicates Z: 7 2.857 1.325 0.557 0.244 0.833 0.333 N 0.911 Z: 6 2.622 1.390 0.174 0.328 1.000 0.400 O 0.867 6 residues pruned to eliminate duplicates Z: 8 6.460 1.898 0.282 0.365 1.000 0.571 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 6.981 1.763 0.166 0.440 1.000 0.571 CB 1.365 8 residues pruned to eliminate duplicates Z: 11 6.511 2.082 0.059 0.319 0.900 0.400 CB 1.268 11 residues pruned to eliminate duplicates Z: 15 5.910 1.844 0.251 0.243 0.857 0.500 CB 1.075 15 residues pruned to eliminate duplicates Z: 14 6.139 1.838 0.259 0.279 0.846 0.462 CB 1.116 14 residues pruned to eliminate duplicates Z: 12 8.841 1.949 0.288 0.382 0.909 0.545 N 1.324 12 residues pruned to eliminate duplicates Z: 6 5.627 1.588 0.527 0.360 1.000 0.600 CA 1.206 Z: 7 5.430 1.530 0.444 0.485 0.833 0.500 O 1.223 6 residues pruned to eliminate duplicates Z: 6 5.599 1.919 0.232 0.209 1.000 0.400 CB 1.495 Z: 8 4.392 1.913 0.642 0.288 0.714 0.571 CB 0.939 14 residues pruned to eliminate duplicates Z: 6 7.519 1.795 0.605 0.492 1.000 0.800 CB 1.177 6 residues pruned to eliminate duplicates Z: 9 8.715 1.966 -0.031 0.894 1.000 1.000 CB 1.160 9 residues pruned to eliminate duplicates Z: 7 5.257 2.096 0.273 0.566 0.833 0.500 CB 0.905 7 residues pruned to eliminate duplicates Z: 8 7.450 2.095 0.109 0.704 0.857 0.714 CB 1.174 8 residues pruned to eliminate duplicates Z: 13 11.385 1.963 0.569 0.486 0.833 0.500 CB 1.299 10 residues pruned to eliminate duplicates Z: 10 10.497 1.848 0.213 0.879 1.000 0.778 CB 1.132 10 residues pruned to eliminate duplicates Z: 10 8.890 2.061 0.148 0.620 0.889 0.667 CB 1.258 10 residues pruned to eliminate duplicates Z: 6 3.781 1.394 0.807 0.486 0.800 0.600 CA 0.851 6 residues pruned to eliminate duplicates Z: 10 7.305 1.695 0.308 0.684 0.778 0.444 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 5.903 1.695 1.104 0.291 0.833 0.500 CA 1.025 7 residues pruned to eliminate duplicates Z: 6 5.084 1.724 0.468 0.385 1.000 0.200 CA 1.015 Z: 6 4.023 1.621 0.403 0.264 0.800 0.400 N 1.294 Z: 7 4.881 1.782 0.301 0.465 0.833 0.833 CB 1.070 7 residues pruned to eliminate duplicates Z: 20 7.087 1.925 0.174 0.363 0.737 0.526 CB 1.131 20 residues pruned to eliminate duplicates Z: 9 6.504 2.257 0.075 0.523 0.875 0.500 CB 1.059 9 residues pruned to eliminate duplicates Z: 11 6.723 2.273 0.031 0.493 0.800 0.600 CB 1.142 11 residues pruned to eliminate duplicates Z: 12 5.673 2.132 0.205 0.482 0.727 0.455 CB 0.933 12 residues pruned to eliminate duplicates Z: 14 7.637 2.076 0.406 0.390 0.769 0.538 CB 1.061 14 residues pruned to eliminate duplicates Z: 16 6.566 2.072 0.220 0.369 0.733 0.467 CB 1.052 16 residues pruned to eliminate duplicates Z: 30 15.652 2.069 0.237 0.404 0.931 0.586 CB 1.348 30 residues pruned to eliminate duplicates Z: 30 20.179 2.147 0.258 0.531 0.966 0.586 CB 1.393 30 residues pruned to eliminate duplicates Z: 30 11.969 2.097 0.076 0.428 0.793 0.517 CB 1.338 30 residues pruned to eliminate duplicates Z: 23 10.165 1.982 0.090 0.459 0.864 0.545 CB 1.211 23 residues pruned to eliminate duplicates Z: 11 10.222 1.972 0.391 0.483 0.900 0.600 CB 1.332 11 residues pruned to eliminate duplicates Z: 26 8.848 1.955 0.110 0.449 0.840 0.560 CB 1.023 26 residues pruned to eliminate duplicates Z: 9 11.747 1.953 0.653 0.654 0.875 0.750 N 1.274 9 residues pruned to eliminate duplicates Z: 31 10.610 2.030 0.342 0.347 0.833 0.400 CB 1.008 37 residues pruned to eliminate duplicates Z: 10 7.727 2.057 0.614 0.557 0.667 0.556 CB 1.101 10 residues pruned to eliminate duplicates Z: 23 15.433 2.076 0.365 0.630 0.818 0.591 CB 1.257 23 residues pruned to eliminate duplicates Z: 20 12.016 2.048 0.301 0.437 0.789 0.632 CB 1.399 20 residues pruned to eliminate duplicates Z: 17 9.490 2.062 0.347 0.481 0.812 0.625 CB 1.072 17 residues pruned to eliminate duplicates Z: 29 18.386 2.002 0.478 0.532 0.857 0.429 N 1.328 29 residues pruned to eliminate duplicates Z: 11 11.001 2.291 0.161 0.591 0.900 0.600 CB 1.332 11 residues pruned to eliminate duplicates Z: 11 7.195 2.042 0.387 0.207 0.700 0.500 CB 1.623 21 residues pruned to eliminate duplicates Z: 20 17.955 2.041 0.563 0.597 0.895 0.474 CB 1.316 20 residues pruned to eliminate duplicates Z: 25 13.281 1.959 0.512 0.411 0.833 0.458 CB 1.206 25 residues pruned to eliminate duplicates Z: 14 17.537 2.186 0.582 0.632 0.769 0.538 CB 1.615 14 residues pruned to eliminate duplicates Z: 14 15.204 2.167 0.612 0.490 0.769 0.308 CB 1.585 14 residues pruned to eliminate duplicates Z: 14 23.271 2.228 0.759 0.678 0.923 0.615 CB 1.513 14 residues pruned to eliminate duplicates Z: 9 10.351 2.190 0.796 0.612 0.750 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 47 23.909 2.055 0.504 0.560 0.870 0.565 CB 1.237 47 residues pruned to eliminate duplicates Z: 38 20.051 2.115 0.308 0.545 0.892 0.595 CB 1.279 38 residues pruned to eliminate duplicates Z: 8 11.744 2.021 0.247 0.807 1.000 0.857 CB 1.347 8 residues pruned to eliminate duplicates Z: 17 18.153 2.019 0.577 0.641 0.875 0.562 CB 1.428 17 residues pruned to eliminate duplicates Z: 18 15.313 2.152 0.599 0.709 0.765 0.529 CB 1.167 18 residues pruned to eliminate duplicates Z: 16 14.068 2.109 0.657 0.491 0.733 0.400 N 1.431 16 residues pruned to eliminate duplicates Z: 9 7.074 1.821 0.379 0.668 1.000 0.750 CB 0.852 9 residues pruned to eliminate duplicates Z: 41 12.899 2.031 0.288 0.404 0.825 0.400 CB 1.045 41 residues pruned to eliminate duplicates Z: 15 12.884 1.760 0.993 0.679 0.857 0.643 CB 0.971 15 residues pruned to eliminate duplicates Z: 13 15.854 1.859 0.631 0.860 1.000 0.667 CB 1.110 12 residues pruned to eliminate duplicates Z: 23 29.806 1.925 0.739 0.867 1.000 0.682 CB 1.389 23 residues pruned to eliminate duplicates Z: 16 14.276 1.748 0.728 0.720 0.933 0.533 CB 1.071 16 residues pruned to eliminate duplicates Z: 16 20.108 2.112 0.380 0.782 0.933 0.733 CB 1.489 16 residues pruned to eliminate duplicates Z: 18 17.866 2.092 0.146 0.773 0.941 0.647 CB 1.509 18 residues pruned to eliminate duplicates Z: 13 20.118 2.225 0.341 0.814 0.917 0.833 CA 1.617 13 residues pruned to eliminate duplicates Z: 10 16.521 2.223 0.442 0.707 0.889 0.444 CB 1.601 10 residues pruned to eliminate duplicates Z: 18 27.187 2.233 0.437 0.834 0.941 0.706 CB 1.636 18 residues pruned to eliminate duplicates Z: 15 16.376 2.151 0.316 0.613 1.000 0.643 CB 1.389 15 residues pruned to eliminate duplicates Z: 19 21.234 2.092 0.254 0.824 1.000 0.778 CB 1.441 19 residues pruned to eliminate duplicates Z: 18 25.938 2.252 0.448 0.822 0.941 0.706 CB 1.550 18 residues pruned to eliminate duplicates Z: 18 30.602 2.252 0.512 0.867 1.000 0.647 CB 1.595 18 residues pruned to eliminate duplicates Z: 16 24.249 2.196 0.521 0.687 1.000 0.733 CB 1.579 16 residues pruned to eliminate duplicates Z: 18 26.872 2.211 0.623 0.861 0.941 0.588 CB 1.418 18 residues pruned to eliminate duplicates Z: 18 25.756 2.228 0.580 0.876 0.941 0.882 CB 1.369 18 residues pruned to eliminate duplicates Z: 12 23.656 2.201 0.839 0.719 0.909 0.727 N 1.590 12 residues pruned to eliminate duplicates Z: 12 25.319 2.101 0.882 0.810 1.000 0.455 CB 1.474 12 residues pruned to eliminate duplicates Z: 17 23.751 2.211 0.500 0.825 0.938 0.562 CB 1.442 17 residues pruned to eliminate duplicates Z: 18 18.537 2.004 0.553 0.593 0.882 0.588 CB 1.498 18 residues pruned to eliminate duplicates Z: 7 6.667 1.871 0.300 0.755 0.667 0.667 N 1.337 7 residues pruned to eliminate duplicates Z: 6 7.648 1.909 0.210 0.830 0.800 0.800 N 1.392 6 residues pruned to eliminate duplicates Z: 10 10.340 1.763 0.632 0.586 0.889 0.778 N 1.241 11 residues pruned to eliminate duplicates Z: 10 12.643 1.753 0.515 0.896 0.889 0.778 N 1.278 9 residues pruned to eliminate duplicates Z: 8 8.151 1.827 0.373 0.827 0.714 0.571 N 1.296 8 residues pruned to eliminate duplicates Z: 8 6.947 1.815 0.470 0.766 0.714 0.429 N 1.088 8 residues pruned to eliminate duplicates Z: 11 14.958 1.874 0.627 0.716 1.000 0.600 N 1.276 8 residues pruned to eliminate duplicates Z: 12 12.582 1.824 0.397 0.721 0.909 0.636 CB 1.341 12 residues pruned to eliminate duplicates Z: 13 13.443 1.775 0.470 0.800 0.833 0.417 CB 1.373 13 residues pruned to eliminate duplicates Z: 12 10.567 1.831 0.487 0.625 0.818 0.545 N 1.271 12 residues pruned to eliminate duplicates Z: 6 3.825 1.887 0.384 0.300 0.800 0.400 CB 1.023 6 residues pruned to eliminate duplicates Z: 31 12.775 2.072 0.286 0.325 0.800 0.367 CB 1.326 31 residues pruned to eliminate duplicates Z: 31 21.385 2.196 0.526 0.512 0.867 0.567 CB 1.329 31 residues pruned to eliminate duplicates Z: 19 17.311 2.132 0.718 0.403 0.833 0.389 CB 1.480 19 residues pruned to eliminate duplicates Z: 25 16.197 2.143 0.538 0.434 0.750 0.375 CB 1.432 25 residues pruned to eliminate duplicates Z: 18 24.634 2.328 0.586 0.577 1.000 0.706 CB 1.503 18 residues pruned to eliminate duplicates Z: 41 22.431 2.095 0.460 0.472 0.925 0.525 CB 1.290 41 residues pruned to eliminate duplicates Z: 22 20.962 2.261 0.466 0.603 0.905 0.619 CB 1.383 22 residues pruned to eliminate duplicates Z: 31 23.659 2.226 0.503 0.539 0.900 0.533 CB 1.381 31 residues pruned to eliminate duplicates Z: 32 22.505 2.173 0.527 0.601 0.871 0.548 CB 1.271 32 residues pruned to eliminate duplicates Z: 20 12.376 2.257 0.465 0.457 0.684 0.316 CB 1.311 20 residues pruned to eliminate duplicates Z: 22 22.067 2.106 0.698 0.509 0.952 0.714 CB 1.402 22 residues pruned to eliminate duplicates Z: 24 15.246 2.002 0.492 0.478 0.957 0.609 CB 1.137 24 residues pruned to eliminate duplicates Z: 11 16.191 2.172 0.327 0.660 1.000 0.800 CB 1.531 Z: 24 32.247 2.027 0.711 0.775 0.957 0.652 CB 1.589 24 residues pruned to eliminate duplicates Z: 12 11.574 1.951 0.537 0.640 0.727 0.455 N 1.404 12 residues pruned to eliminate duplicates Z: 21 18.252 2.255 0.459 0.512 0.700 0.550 CB 1.750 21 residues pruned to eliminate duplicates Z: 21 11.437 1.916 0.736 0.360 0.650 0.400 CB 1.375 21 residues pruned to eliminate duplicates Z: 15 16.894 2.249 0.706 0.817 0.643 0.429 N 1.390 15 residues pruned to eliminate duplicates Z: 30 15.662 2.010 0.534 0.378 0.793 0.448 CB 1.354 30 residues pruned to eliminate duplicates Z: 14 14.150 2.142 0.281 0.552 0.846 0.385 N 1.607 14 residues pruned to eliminate duplicates Z: 19 17.276 1.953 0.786 0.492 0.833 0.222 CB 1.413 19 residues pruned to eliminate duplicates Z: 9 2.865 1.574 0.396 0.254 0.625 0.250 CB 0.978 28 residues pruned to eliminate duplicates Z: 6 2.448 1.533 0.644 0.376 0.800 0.400 CB 0.620 6 residues pruned to eliminate duplicates Z: 7 5.191 1.718 0.641 0.242 0.833 0.333 N 1.216 Z: 7 5.486 1.510 0.645 0.539 0.833 0.833 N 1.042 7 residues pruned to eliminate duplicates Z: 9 6.375 1.750 0.411 0.307 0.875 0.625 O 1.293 7 residues pruned to eliminate duplicates Z: 6 10.378 1.684 0.975 0.721 1.000 1.000 O 1.142 9 residues pruned to eliminate duplicates Z: 6 2.109 1.228 0.406 0.266 0.800 0.400 N 0.892 Z: 7 3.725 1.511 0.518 0.304 0.833 0.167 N 0.990 12 residues pruned to eliminate duplicates Z: 6 2.074 1.770 0.014 0.317 0.800 0.400 CB 0.791 Z: 12 5.175 1.890 0.031 0.603 0.818 0.455 CB 0.888 20 residues pruned to eliminate duplicates Z: 7 6.156 1.760 0.589 0.812 1.000 0.667 CB 0.685 7 residues pruned to eliminate duplicates Z: 19 11.117 1.910 0.136 0.545 0.944 0.444 CB 1.224 18 residues pruned to eliminate duplicates Z: 6 4.852 1.912 -0.234 0.853 1.000 0.600 CB 1.095 6 residues pruned to eliminate duplicates Z: 17 9.115 1.807 0.416 0.579 0.812 0.438 CB 1.016 17 residues pruned to eliminate duplicates Z: 10 6.983 1.848 0.364 0.663 0.889 0.667 CB 0.893 10 residues pruned to eliminate duplicates Z: 8 6.695 1.674 0.588 0.622 0.857 0.571 CB 0.990 8 residues pruned to eliminate duplicates Z: 8 8.921 1.656 0.641 0.681 0.857 0.714 CB 1.226 8 residues pruned to eliminate duplicates Z: 14 4.687 1.911 0.146 0.284 0.769 0.615 CB 0.984 14 residues pruned to eliminate duplicates Z: 9 4.853 1.830 0.493 0.454 0.625 0.625 CB 1.053 9 residues pruned to eliminate duplicates Z: 7 12.546 2.008 0.559 0.780 0.833 0.500 CB 1.534 7 residues pruned to eliminate duplicates Z: 8 7.916 1.866 0.388 0.654 0.714 0.571 N 1.401 8 residues pruned to eliminate duplicates Z: 10 9.305 1.782 0.424 0.594 0.889 0.667 N 1.258 10 residues pruned to eliminate duplicates Z: 12 7.594 1.714 0.412 0.521 0.727 0.364 CB 1.275 12 residues pruned to eliminate duplicates Z: 25 7.284 1.784 0.310 0.353 0.708 0.458 CB 1.052 25 residues pruned to eliminate duplicates Z: 8 2.064 1.715 0.184 0.265 0.571 0.571 CB 0.879 8 residues pruned to eliminate duplicates Z: 19 7.521 1.859 0.618 0.327 0.611 0.278 CB 1.166 22 residues pruned to eliminate duplicates Z: 12 14.081 2.019 0.344 0.798 0.818 0.727 N 1.473 13 residues pruned to eliminate duplicates Z: 11 14.399 2.103 0.160 0.844 0.900 0.700 CB 1.543 11 residues pruned to eliminate duplicates Z: 10 18.073 2.055 0.488 0.762 1.000 0.889 CB 1.561 10 residues pruned to eliminate duplicates Z: 11 15.518 2.039 0.499 0.726 0.900 0.500 CB 1.454 11 residues pruned to eliminate duplicates Z: 17 12.475 1.848 0.421 0.548 0.875 0.438 CB 1.295 17 residues pruned to eliminate duplicates Z: 10 18.453 2.191 0.407 0.880 1.000 0.889 CB 1.447 11 residues pruned to eliminate duplicates Z: 12 17.636 1.945 0.577 0.870 1.000 0.818 N 1.265 11 residues pruned to eliminate duplicates Z: 12 17.103 1.986 0.488 0.859 0.909 0.909 N 1.412 12 residues pruned to eliminate duplicates Z: 11 16.735 2.091 0.422 0.873 0.900 0.800 CB 1.441 11 residues pruned to eliminate duplicates 273 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 10 F: 6 G: 10 H: 9 I: 12 J: 7 K: 8 L: 9 M: 44 N: 18 O: 12 P: 52 Q: 6 R: 12 S: 32 CC for partial structure against native data = 17.62 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.565, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.668, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.663, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.659, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.656, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.652, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3511 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 657 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.160 2.036 0.700 0.895 1.000 1.000 CB 1.086 B: 12 24.999 2.131 0.474 0.846 1.000 0.727 CB 1.784 13 residues pruned to eliminate duplicates C: 12 20.660 1.943 0.742 0.827 1.000 0.727 CB 1.387 D: 12 10.970 1.915 0.197 0.811 0.909 0.818 CB 1.211 E: 9 4.613 1.335 0.738 0.605 0.750 0.500 O 0.848 9 residues pruned to eliminate duplicates F: 11 13.207 2.037 0.441 0.837 0.800 0.700 CB 1.330 11 residues pruned to eliminate duplicates G: 9 8.393 1.878 0.242 0.489 0.875 0.375 O 1.470 H: 8 8.192 2.096 0.363 0.219 1.000 0.429 N 1.507 I: 15 7.612 2.104 0.297 0.349 0.643 0.286 CB 1.367 J: 18 20.687 2.091 0.511 0.854 0.941 0.765 CB 1.246 K: 29 12.540 2.091 0.152 0.315 0.857 0.500 CB 1.409 22 residues pruned to eliminate duplicates L: 10 17.469 2.336 0.531 0.855 0.778 0.778 CB 1.545 10 residues pruned to eliminate duplicates M: 8 4.044 1.890 0.319 0.571 0.857 0.571 CB 0.668 N: 26 12.038 2.111 0.308 0.415 0.800 0.480 CB 1.191 9 residues pruned to eliminate duplicates O: 25 17.114 2.203 0.296 0.459 0.875 0.625 CB 1.458 25 residues pruned to eliminate duplicates P: 9 6.566 2.310 0.379 0.610 0.625 0.375 CB 1.051 9 residues pruned to eliminate duplicates Q: 7 5.051 2.027 0.354 0.471 0.833 0.500 CB 0.928 7 residues pruned to eliminate duplicates R: 7 3.795 1.884 0.312 0.426 0.833 0.500 CB 0.812 S: 19 16.554 2.004 0.196 0.799 0.944 0.667 CB 1.327 18 residues pruned to eliminate duplicates T: 9 2.903 2.098 -0.222 0.423 0.750 0.500 CB 0.909 9 residues pruned to eliminate duplicates U: 11 15.212 2.072 0.867 0.900 1.000 0.800 CB 0.889 11 residues pruned to eliminate duplicates V: 18 24.894 2.181 0.687 0.839 0.941 0.647 CB 1.302 19 residues pruned to eliminate duplicates W: 19 19.321 1.968 0.482 0.763 1.000 0.667 CB 1.237 19 residues pruned to eliminate duplicates X: 16 15.766 2.090 0.332 0.812 0.867 0.667 CB 1.285 11 residues pruned to eliminate duplicates Y: 12 14.403 1.937 0.411 0.868 0.909 0.818 CB 1.278 12 residues pruned to eliminate duplicates Z: 12 15.615 1.955 0.291 0.894 1.000 0.909 CB 1.338 12 residues pruned to eliminate duplicates Z: 6 5.089 2.004 0.537 0.424 0.600 0.400 CB 1.332 Z: 17 16.341 2.284 0.407 0.537 0.812 0.688 CB 1.509 21 residues pruned to eliminate duplicates Z: 7 3.471 1.867 0.373 0.562 0.500 0.333 CB 1.041 Z: 8 8.943 1.863 0.172 0.772 0.857 0.714 N 1.420 Z: 32 14.303 2.131 0.250 0.413 0.839 0.581 CB 1.260 32 residues pruned to eliminate duplicates Z: 11 17.909 2.072 0.379 0.903 0.900 0.800 O 1.571 11 residues pruned to eliminate duplicates Z: 19 27.883 2.077 0.684 0.868 1.000 0.833 CB 1.374 18 residues pruned to eliminate duplicates Z: 10 8.047 2.039 0.184 0.472 1.000 0.667 CB 1.143 9 residues pruned to eliminate duplicates Z: 12 16.199 2.072 0.401 0.852 0.909 0.818 CB 1.369 12 residues pruned to eliminate duplicates Z: 9 6.366 1.950 0.092 0.414 1.000 0.375 CB 1.157 Z: 9 4.146 1.892 0.724 0.467 0.750 0.625 CB 0.619 Z: 31 16.179 2.201 0.136 0.396 0.867 0.467 CB 1.522 31 residues pruned to eliminate duplicates Z: 7 3.688 1.725 0.246 0.251 0.667 0.333 N 1.399 Z: 6 2.264 1.767 0.237 0.653 0.800 0.800 CB 0.502 Z: 6 3.852 2.108 0.126 0.439 0.600 0.400 CB 1.289 6 residues pruned to eliminate duplicates Z: 20 27.904 2.013 0.999 0.799 0.895 0.684 CB 1.368 17 residues pruned to eliminate duplicates Z: 8 8.293 1.949 0.599 0.362 1.000 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 8 4.340 1.799 0.494 0.351 0.857 0.571 CB 0.836 6 residues pruned to eliminate duplicates Z: 17 6.189 1.626 0.392 0.216 0.812 0.500 CB 1.175 17 residues pruned to eliminate duplicates Z: 6 6.520 2.110 -0.186 0.769 1.000 0.800 CB 1.337 Z: 17 20.455 2.085 0.478 0.777 0.875 0.750 CB 1.485 17 residues pruned to eliminate duplicates Z: 9 14.099 1.856 0.549 0.848 1.000 0.750 N 1.286 8 residues pruned to eliminate duplicates Z: 9 3.518 1.850 0.347 0.358 0.625 0.500 CB 0.931 Z: 17 21.187 2.109 0.866 0.900 0.938 0.500 CB 1.026 17 residues pruned to eliminate duplicates Z: 13 7.443 1.812 0.424 0.280 0.750 0.500 C 1.425 Z: 10 15.416 2.234 0.230 0.901 1.000 1.000 CB 1.334 10 residues pruned to eliminate duplicates Z: 7 8.714 1.894 0.409 0.793 0.833 0.667 N 1.237 7 residues pruned to eliminate duplicates Z: 11 6.224 1.638 0.787 0.305 0.900 0.500 CB 0.929 11 residues pruned to eliminate duplicates Z: 17 18.407 1.983 0.542 0.771 0.875 0.562 CB 1.353 Z: 14 7.511 1.914 0.352 0.352 0.846 0.462 CB 1.117 Z: 10 10.215 1.927 0.662 0.804 1.000 0.556 CB 0.816 Z: 9 3.360 1.848 0.190 0.662 0.750 0.500 CB 0.620 Z: 12 9.036 1.831 0.509 0.459 0.727 0.273 CB 1.413 8 residues pruned to eliminate duplicates Z: 7 7.072 1.997 0.503 0.366 0.833 0.500 CB 1.333 7 residues pruned to eliminate duplicates Z: 8 3.415 1.267 0.678 0.734 1.000 0.714 CB 0.492 Z: 21 13.898 2.241 0.298 0.479 0.750 0.550 CB 1.456 21 residues pruned to eliminate duplicates Z: 6 3.954 1.943 0.091 0.400 0.800 0.400 CB 1.159 Z: 10 4.969 2.018 0.009 0.290 0.778 0.333 CB 1.324 Z: 7 6.911 1.709 -0.066 0.839 1.000 0.667 CB 1.320 Z: 14 6.723 1.738 0.202 0.289 1.000 0.462 CB 1.130 5 residues pruned to eliminate duplicates Z: 8 4.290 1.894 -0.141 0.810 0.857 0.714 CB 0.887 Z: 7 3.130 1.662 0.334 0.595 0.667 0.667 CA 0.789 7 residues pruned to eliminate duplicates Z: 15 14.884 2.245 0.383 0.399 0.786 0.500 CB 1.813 15 residues pruned to eliminate duplicates Z: 15 8.499 1.793 0.443 0.308 0.929 0.500 CB 1.171 15 residues pruned to eliminate duplicates Z: 9 7.001 1.902 0.595 0.658 1.000 0.625 CB 0.705 Z: 16 18.236 2.014 0.410 0.766 0.867 0.600 CB 1.510 15 residues pruned to eliminate duplicates Z: 8 3.622 1.903 -0.117 0.503 0.857 0.714 CB 0.948 8 residues pruned to eliminate duplicates Z: 6 2.615 1.573 0.688 0.683 1.000 0.800 CB 0.372 Z: 12 26.488 2.186 0.524 0.819 1.000 0.818 CB 1.818 12 residues pruned to eliminate duplicates Z: 10 9.199 2.048 0.425 0.474 0.889 0.778 CB 1.214 10 residues pruned to eliminate duplicates Z: 19 22.956 2.023 0.747 0.829 0.833 0.556 CB 1.383 19 residues pruned to eliminate duplicates Z: 9 9.052 1.918 0.323 0.706 0.875 0.625 CB 1.196 Z: 10 15.169 2.022 0.216 0.856 1.000 0.889 CB 1.516 11 residues pruned to eliminate duplicates Z: 7 4.419 1.760 0.111 0.396 1.000 0.833 CB 1.029 6 residues pruned to eliminate duplicates Z: 8 5.904 1.903 0.071 0.865 1.000 1.000 CB 0.802 8 residues pruned to eliminate duplicates Z: 7 10.443 2.065 0.503 0.767 0.833 0.667 CB 1.301 Z: 11 9.588 1.993 0.783 0.649 0.600 0.300 CB 1.238 11 residues pruned to eliminate duplicates Z: 16 8.267 2.031 0.311 0.540 0.733 0.467 CB 1.051 11 residues pruned to eliminate duplicates Z: 10 9.462 2.154 0.346 0.500 0.889 0.556 CB 1.224 6 residues pruned to eliminate duplicates Z: 11 5.021 2.164 0.130 0.173 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 8 6.826 1.806 0.123 0.852 1.000 0.714 CB 0.941 8 residues pruned to eliminate duplicates Z: 7 5.720 1.812 0.557 0.821 0.833 0.833 CB 0.752 Z: 9 7.336 1.896 0.309 0.471 0.750 0.750 CB 1.435 7 residues pruned to eliminate duplicates Z: 7 13.094 2.075 0.402 0.837 1.000 0.833 CB 1.374 7 residues pruned to eliminate duplicates Z: 13 3.176 1.689 0.358 0.163 0.750 0.500 CB 0.805 Z: 7 5.345 1.999 0.276 0.384 0.667 0.333 CB 1.451 Z: 6 2.060 1.306 0.437 0.289 0.600 0.600 O 1.037 Z: 6 9.958 2.021 0.391 0.604 1.000 0.800 CB 1.435 9 residues pruned to eliminate duplicates Z: 6 3.345 1.620 -0.113 0.507 1.000 0.600 CB 1.033 Z: 19 21.118 1.981 0.767 0.870 0.944 0.611 CB 1.099 19 residues pruned to eliminate duplicates Z: 15 17.887 2.153 0.416 0.851 1.000 0.643 CB 1.161 15 residues pruned to eliminate duplicates Z: 6 4.020 2.070 0.061 0.295 1.000 0.600 CB 1.029 Z: 10 4.055 1.506 0.664 0.246 0.778 0.444 O 0.929 Z: 7 5.853 1.554 0.369 0.672 0.833 0.667 N 1.150 Z: 12 5.193 1.606 0.299 0.376 0.818 0.364 CB 1.047 Z: 21 9.455 2.028 0.196 0.330 0.850 0.450 CB 1.236 21 residues pruned to eliminate duplicates Z: 6 2.360 1.736 0.165 0.390 0.800 0.400 CB 0.733 Z: 22 11.164 2.220 0.200 0.338 0.905 0.333 CB 1.205 22 residues pruned to eliminate duplicates Z: 11 5.848 1.438 0.784 0.648 0.700 0.500 CB 0.897 Z: 12 5.289 1.871 0.495 0.370 0.818 0.636 CB 0.801 6 residues pruned to eliminate duplicates Z: 6 3.288 1.839 0.118 0.412 0.800 0.800 N 0.980 Z: 6 2.016 1.375 0.087 0.374 0.800 0.600 CB 0.863 Z: 9 10.770 1.872 0.619 0.834 1.000 0.750 CB 0.942 9 residues pruned to eliminate duplicates Z: 11 5.556 2.035 0.284 0.345 0.900 0.600 CB 0.885 11 residues pruned to eliminate duplicates Z: 9 5.304 1.667 0.621 0.463 0.750 0.375 N 0.961 9 residues pruned to eliminate duplicates Z: 10 4.393 1.808 0.320 0.264 0.667 0.222 CB 1.205 10 residues pruned to eliminate duplicates Z: 11 10.399 2.172 0.696 0.390 0.700 0.500 CB 1.433 11 residues pruned to eliminate duplicates Z: 8 15.214 1.941 0.697 0.695 0.857 0.286 CA 1.704 10 residues pruned to eliminate duplicates Z: 13 21.200 2.059 0.643 0.653 1.000 0.667 CB 1.569 13 residues pruned to eliminate duplicates Z: 8 4.179 1.702 0.280 0.353 0.857 0.429 CB 0.992 Z: 9 2.901 1.553 0.544 0.271 0.500 0.375 N 1.110 Z: 9 5.997 1.686 0.479 0.437 0.750 0.625 CB 1.210 8 residues pruned to eliminate duplicates Z: 22 27.230 2.056 0.503 0.873 1.000 0.762 CB 1.400 22 residues pruned to eliminate duplicates Z: 20 14.527 1.889 0.548 0.831 0.789 0.632 CB 1.085 20 residues pruned to eliminate duplicates Z: 9 3.142 1.466 0.279 0.176 0.875 0.375 N 1.003 7 1.133 1.295 0.456 0.245 0.667 0.333 CB 0.494 ? Z: 10 7.049 1.749 0.493 0.484 0.889 0.667 CB 1.030 6 residues pruned to eliminate duplicates Z: 11 8.851 1.719 0.479 0.464 0.900 0.500 N 1.269 11 residues pruned to eliminate duplicates Z: 6 2.837 1.747 0.422 0.541 0.600 0.600 O 0.818 Z: 13 5.393 1.801 0.264 0.298 0.833 0.333 CB 1.029 10 residues pruned to eliminate duplicates Z: 7 5.637 1.543 0.523 0.673 0.833 0.667 O 1.002 Z: 8 6.162 1.718 0.723 0.402 0.714 0.286 CB 1.221 Z: 9 6.270 1.804 0.156 0.756 0.750 0.500 N 1.129 9 residues pruned to eliminate duplicates Z: 16 16.121 2.239 0.303 0.583 0.867 0.600 CB 1.520 16 residues pruned to eliminate duplicates Z: 6 3.058 1.163 0.594 0.762 1.000 0.600 N 0.585 Z: 11 6.224 1.562 0.574 0.289 0.800 0.600 N 1.268 Z: 8 2.821 1.588 0.607 0.196 0.571 0.286 CB 1.050 8 residues pruned to eliminate duplicates Z: 6 6.850 1.902 0.185 0.802 0.800 0.400 CB 1.305 Z: 17 10.167 2.023 0.444 0.425 0.750 0.625 CB 1.255 17 residues pruned to eliminate duplicates Z: 8 5.749 2.010 -0.224 0.767 0.857 0.714 CB 1.283 7 residues pruned to eliminate duplicates Z: 10 5.003 1.674 0.277 0.397 1.000 0.556 CB 0.870 10 residues pruned to eliminate duplicates Z: 7 6.425 1.707 0.322 0.547 0.833 0.500 CB 1.332 Z: 6 7.673 1.513 0.703 0.794 1.000 0.800 CB 1.030 Z: 6 4.094 1.888 0.424 0.804 1.000 0.800 CB 0.522 Z: 8 8.209 1.834 0.375 0.863 1.000 0.714 CB 0.902 8 residues pruned to eliminate duplicates Z: 6 3.891 1.554 0.095 0.798 1.000 1.000 CB 0.787 Z: 9 3.863 1.806 0.198 0.410 0.750 0.750 CB 0.925 Z: 8 9.320 1.552 0.594 0.573 1.000 0.429 CB 1.328 Z: 10 5.535 1.459 0.705 0.358 0.889 0.444 N 0.972 Z: 9 3.611 1.514 0.305 0.491 0.750 0.625 CB 0.869 5 residues pruned to eliminate duplicates Z: 11 6.100 1.658 0.452 0.342 0.800 0.300 CB 1.190 11 residues pruned to eliminate duplicates Z: 20 30.900 2.173 0.512 0.889 1.000 0.947 CB 1.554 20 residues pruned to eliminate duplicates Z: 6 2.995 1.479 1.008 0.232 0.800 0.200 CB 0.770 Z: 6 5.990 1.943 0.593 0.471 0.800 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 3.064 1.406 0.525 0.438 0.800 0.800 N 0.851 Z: 6 3.270 1.355 0.659 0.413 0.800 0.400 CB 0.891 Z: 15 5.351 1.702 0.648 0.225 0.643 0.286 CB 1.095 Z: 8 3.186 1.631 0.657 0.469 0.714 0.571 CB 0.644 Z: 7 3.355 1.311 0.373 0.409 0.833 0.667 CA 1.004 Z: 6 2.520 1.907 0.349 0.310 0.600 0.400 CB 0.901 6 residues pruned to eliminate duplicates Z: 18 22.156 2.029 0.878 0.909 1.000 0.882 CB 1.001 18 residues pruned to eliminate duplicates Z: 8 2.792 1.590 0.204 0.461 0.571 0.429 N 1.003 Z: 6 3.126 1.647 -0.010 0.483 0.800 0.600 CB 1.091 6 1.346 1.282 0.259 0.287 1.000 0.800 CB 0.474 ? Z: 11 10.358 1.718 0.580 0.791 0.800 0.600 CB 1.169 11 residues pruned to eliminate duplicates Z: 12 8.213 1.627 0.475 0.460 0.909 0.455 CB 1.182 8 residues pruned to eliminate duplicates Z: 12 6.379 1.699 0.301 0.654 0.909 0.364 CB 0.830 6 residues pruned to eliminate duplicates Z: 6 3.120 1.533 0.362 0.527 0.800 0.600 CA 0.813 Z: 6 3.296 1.934 -0.033 0.549 0.800 0.600 CB 0.939 6 residues pruned to eliminate duplicates 6 1.433 1.519 0.284 0.100 0.800 0.400 C 0.685 ? Z: 6 2.837 1.375 0.169 0.488 0.800 0.600 CB 0.999 Z: 7 2.396 1.374 0.329 0.463 0.833 0.500 CB 0.667 Z: 6 3.879 1.545 0.203 0.405 0.800 0.800 O 1.288 Z: 12 10.629 1.963 0.366 0.593 0.818 0.636 CB 1.337 12 residues pruned to eliminate duplicates Z: 35 16.883 2.084 0.302 0.437 0.824 0.324 CB 1.384 35 residues pruned to eliminate duplicates Z: 11 5.625 1.977 0.170 0.246 0.600 0.400 CB 1.718 11 residues pruned to eliminate duplicates Z: 6 6.027 1.363 0.521 0.780 1.000 0.200 CB 1.016 6 residues pruned to eliminate duplicates Z: 7 2.997 1.485 0.858 0.475 0.833 0.500 CB 0.545 Z: 21 10.481 2.189 0.016 0.385 0.900 0.450 CB 1.323 21 residues pruned to eliminate duplicates Z: 6 4.725 1.570 0.591 0.592 1.000 0.800 CB 0.775 6 residues pruned to eliminate duplicates Z: 8 4.316 1.842 0.653 0.208 0.571 0.429 N 1.325 6 1.552 1.213 0.188 0.194 0.800 0.200 C 0.866 ? Z: 12 6.749 1.338 0.892 0.319 0.909 0.273 N 1.079 8 residues pruned to eliminate duplicates Z: 7 2.378 1.329 0.438 0.383 0.667 0.333 C 0.863 6 1.984 1.071 0.239 0.590 0.800 0.600 N 0.767 ? Z: 10 9.295 1.821 0.028 0.867 1.000 0.889 CB 1.211 8 residues pruned to eliminate duplicates Z: 6 3.203 1.760 0.334 0.697 0.800 0.800 CB 0.637 Z: 7 8.250 1.979 0.061 0.660 1.000 0.667 CA 1.382 7 residues pruned to eliminate duplicates Z: 8 7.752 1.537 0.837 0.516 0.857 0.714 CB 1.192 Z: 15 9.385 1.945 0.396 0.465 0.857 0.500 CB 1.117 15 residues pruned to eliminate duplicates Z: 8 3.502 1.707 0.087 0.468 0.571 0.571 CB 1.289 Z: 7 4.708 1.773 0.448 0.364 0.667 0.500 CB 1.300 Z: 28 13.689 2.157 0.407 0.378 0.852 0.370 CB 1.161 28 residues pruned to eliminate duplicates Z: 6 2.074 0.981 0.758 0.722 1.000 0.600 CB 0.441 Z: 6 7.504 1.324 0.991 0.852 1.000 1.000 N 0.942 Z: 13 6.701 1.841 0.585 0.849 0.917 0.583 CB 0.536 10 residues pruned to eliminate duplicates Z: 6 2.513 1.178 0.079 0.608 0.800 0.600 N 0.998 Z: 10 2.922 1.768 0.126 0.341 0.444 0.333 CB 1.309 Z: 8 2.604 1.639 0.045 0.202 0.714 0.286 CB 1.147 Z: 7 2.931 1.257 0.275 0.432 0.833 0.500 CB 0.961 Z: 9 3.172 2.002 0.278 0.220 0.750 0.125 CB 0.811 Z: 9 9.327 1.725 0.316 0.835 0.750 0.625 CB 1.452 7 residues pruned to eliminate duplicates Z: 13 5.955 1.572 0.466 0.511 0.917 0.583 CB 0.805 7 residues pruned to eliminate duplicates Z: 8 2.245 1.829 -0.121 0.215 0.714 0.286 CB 1.034 7 residues pruned to eliminate duplicates 6 1.562 1.207 -0.032 0.431 0.800 0.400 CB 0.802 ? Using tripeptides from previous cycle as seeds Z: 6 4.676 1.805 0.620 0.485 0.800 0.400 CB 0.907 Z: 6 5.056 1.779 0.509 0.390 0.800 0.400 CB 1.184 6 residues pruned to eliminate duplicates Z: 7 7.412 1.872 0.179 0.393 1.000 0.333 N 1.536 7 residues pruned to eliminate duplicates Z: 8 9.259 1.945 0.481 0.559 0.857 0.571 CB 1.338 8 residues pruned to eliminate duplicates Z: 6 3.724 1.822 0.644 0.111 0.600 0.200 N 1.517 Z: 7 6.542 1.539 0.502 0.498 1.000 1.000 N 1.157 7 residues pruned to eliminate duplicates Z: 16 5.157 1.547 0.618 0.246 0.600 0.333 N 1.188 27 residues pruned to eliminate duplicates Z: 9 4.180 1.680 0.429 0.266 0.750 0.375 CB 1.071 Z: 7 9.497 1.912 0.266 0.842 1.000 1.000 CB 1.194 7 residues pruned to eliminate duplicates Z: 9 11.394 1.784 0.297 0.856 1.000 0.750 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 8.419 1.829 0.242 0.844 0.857 0.857 CB 1.216 8 residues pruned to eliminate duplicates Z: 10 13.196 1.702 0.760 0.820 0.889 0.778 CB 1.252 9 residues pruned to eliminate duplicates Z: 10 13.282 1.710 0.740 0.833 1.000 0.556 CB 1.117 10 residues pruned to eliminate duplicates Z: 10 12.365 1.720 0.425 0.831 1.000 0.667 CB 1.263 10 residues pruned to eliminate duplicates Z: 7 8.055 1.783 0.915 0.535 0.833 0.500 N 1.117 6 residues pruned to eliminate duplicates Z: 11 14.127 1.732 0.751 0.782 1.000 0.500 CB 1.148 11 residues pruned to eliminate duplicates Z: 6 3.070 1.557 0.001 0.310 1.000 0.400 CB 1.087 Z: 6 2.858 1.444 0.106 0.388 1.000 0.600 CB 0.901 6 residues pruned to eliminate duplicates Z: 6 4.012 1.666 0.319 0.352 1.000 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 10 7.393 1.800 0.711 0.389 0.889 0.556 CB 1.012 8 residues pruned to eliminate duplicates Z: 7 4.778 1.625 0.044 0.391 1.000 0.833 N 1.290 10 residues pruned to eliminate duplicates Z: 8 7.820 1.571 0.311 0.615 1.000 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 6 7.865 2.239 0.282 0.331 0.800 0.600 CB 1.844 6 residues pruned to eliminate duplicates Z: 9 6.236 1.919 0.340 0.308 0.750 0.375 CB 1.415 11 residues pruned to eliminate duplicates Z: 6 5.839 2.022 0.124 0.210 1.000 0.600 O 1.618 6 residues pruned to eliminate duplicates Z: 8 8.533 2.010 0.315 0.332 0.857 0.571 CB 1.712 8 residues pruned to eliminate duplicates Z: 8 7.029 1.860 0.513 0.253 0.857 0.286 CB 1.463 9 residues pruned to eliminate duplicates Z: 9 7.056 1.903 0.075 0.818 1.000 0.750 CB 0.925 9 residues pruned to eliminate duplicates Z: 8 3.901 2.027 -0.138 0.605 0.857 0.571 CB 0.891 8 residues pruned to eliminate duplicates Z: 9 11.111 2.009 0.417 0.632 0.875 0.625 CB 1.393 10 residues pruned to eliminate duplicates Z: 8 8.690 2.015 0.209 0.774 0.857 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 14 8.011 1.834 0.607 0.431 0.692 0.615 CB 1.169 14 residues pruned to eliminate duplicates Z: 11 10.126 1.669 0.599 0.628 0.900 0.500 CB 1.182 10 residues pruned to eliminate duplicates Z: 10 9.579 1.804 0.221 0.761 0.889 0.667 CB 1.293 11 residues pruned to eliminate duplicates Z: 6 5.875 2.147 0.573 0.100 0.800 0.000 N 1.621 6 residues pruned to eliminate duplicates Z: 9 13.351 2.256 0.493 0.598 0.875 0.625 CB 1.458 9 residues pruned to eliminate duplicates Z: 30 14.523 2.071 0.312 0.402 0.897 0.586 CB 1.227 30 residues pruned to eliminate duplicates Z: 23 17.760 2.223 0.437 0.473 0.773 0.591 CB 1.576 23 residues pruned to eliminate duplicates Z: 16 10.455 2.135 0.412 0.400 0.733 0.467 CB 1.356 16 residues pruned to eliminate duplicates Z: 22 13.883 2.181 0.295 0.423 0.810 0.619 CB 1.435 22 residues pruned to eliminate duplicates Z: 19 15.466 2.199 0.524 0.413 0.833 0.611 CB 1.430 19 residues pruned to eliminate duplicates Z: 20 13.254 1.973 0.488 0.385 0.842 0.474 CB 1.390 20 residues pruned to eliminate duplicates Z: 29 18.355 2.180 0.328 0.442 0.893 0.536 CB 1.424 29 residues pruned to eliminate duplicates Z: 26 18.499 2.275 0.363 0.477 0.880 0.640 CB 1.388 28 residues pruned to eliminate duplicates Z: 10 11.908 2.061 0.271 0.533 0.889 0.444 N 1.650 Z: 18 28.586 2.030 0.762 0.866 0.941 0.882 CB 1.507 28 residues pruned to eliminate duplicates Z: 20 14.681 1.999 0.541 0.520 0.842 0.421 N 1.273 20 residues pruned to eliminate duplicates Z: 24 18.860 2.142 0.539 0.437 0.870 0.435 CB 1.464 24 residues pruned to eliminate duplicates Z: 32 21.014 2.225 0.330 0.574 0.871 0.484 CB 1.363 32 residues pruned to eliminate duplicates Z: 26 13.918 2.088 0.286 0.393 0.800 0.440 CB 1.451 26 residues pruned to eliminate duplicates Z: 12 27.423 2.395 0.531 0.736 1.000 0.818 CB 1.825 12 residues pruned to eliminate duplicates Z: 34 22.263 2.223 0.296 0.543 0.879 0.606 CB 1.467 34 residues pruned to eliminate duplicates Z: 19 17.839 2.138 0.307 0.560 0.889 0.500 CB 1.597 19 residues pruned to eliminate duplicates Z: 41 23.772 2.177 0.370 0.545 0.875 0.575 CB 1.378 41 residues pruned to eliminate duplicates Z: 19 22.678 2.183 0.360 0.725 0.889 0.667 CB 1.655 19 residues pruned to eliminate duplicates Z: 23 20.709 2.084 0.472 0.606 0.864 0.591 N 1.506 23 residues pruned to eliminate duplicates Z: 21 31.270 2.185 0.551 0.852 1.000 0.850 CB 1.527 20 residues pruned to eliminate duplicates Z: 17 19.753 2.125 0.443 0.816 0.938 0.812 CB 1.305 17 residues pruned to eliminate duplicates Z: 43 19.169 2.121 0.315 0.450 0.857 0.476 CB 1.302 43 residues pruned to eliminate duplicates Z: 30 15.473 2.050 0.459 0.587 0.724 0.621 CB 1.220 30 residues pruned to eliminate duplicates Z: 22 23.959 2.061 0.494 0.753 0.952 0.762 CB 1.423 22 residues pruned to eliminate duplicates Z: 20 17.855 2.057 0.623 0.583 0.842 0.526 CB 1.345 20 residues pruned to eliminate duplicates Z: 6 3.643 1.728 0.354 0.593 0.800 0.400 CB 0.796 6 residues pruned to eliminate duplicates Z: 23 23.933 2.079 0.402 0.809 0.909 0.727 CB 1.470 23 residues pruned to eliminate duplicates Z: 15 10.198 1.949 0.280 0.589 0.857 0.500 CB 1.171 14 residues pruned to eliminate duplicates Z: 16 21.335 2.101 0.739 0.741 0.933 0.667 CB 1.302 18 residues pruned to eliminate duplicates Z: 19 30.549 2.094 0.694 0.861 1.000 0.833 CB 1.492 17 residues pruned to eliminate duplicates Z: 19 19.602 2.066 0.473 0.806 0.944 0.778 CB 1.232 19 residues pruned to eliminate duplicates Z: 17 31.537 2.198 0.755 0.856 0.938 0.812 CB 1.607 19 residues pruned to eliminate duplicates Z: 14 22.048 2.169 0.905 0.857 0.846 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 18 30.892 2.216 0.939 0.808 0.941 0.647 CB 1.417 18 residues pruned to eliminate duplicates Z: 19 27.093 2.120 0.675 0.887 1.000 0.778 CB 1.296 19 residues pruned to eliminate duplicates Z: 16 26.237 2.178 0.892 0.786 0.933 0.467 CB 1.370 16 residues pruned to eliminate duplicates Z: 13 20.965 2.021 1.170 0.667 0.833 0.667 N 1.419 14 residues pruned to eliminate duplicates Z: 18 23.863 2.173 0.937 0.804 0.824 0.765 CB 1.281 18 residues pruned to eliminate duplicates Z: 18 16.416 1.954 0.511 0.613 0.824 0.529 CB 1.472 18 residues pruned to eliminate duplicates Z: 10 8.587 1.921 0.517 0.459 0.778 0.556 CB 1.316 10 residues pruned to eliminate duplicates Z: 15 18.983 2.096 0.799 0.678 0.786 0.500 CB 1.453 14 residues pruned to eliminate duplicates Z: 15 25.419 2.216 0.837 0.876 0.929 0.857 CB 1.306 15 residues pruned to eliminate duplicates Z: 19 26.672 2.093 1.016 0.838 0.944 0.389 CB 1.179 19 residues pruned to eliminate duplicates Z: 10 6.718 1.775 0.378 0.714 0.667 0.556 N 1.131 10 residues pruned to eliminate duplicates Z: 9 5.226 1.746 0.383 0.532 0.625 0.375 N 1.186 9 residues pruned to eliminate duplicates Z: 14 6.960 1.583 0.412 0.359 0.769 0.538 CB 1.306 14 residues pruned to eliminate duplicates Z: 15 9.049 1.833 0.378 0.557 0.786 0.429 N 1.153 8 residues pruned to eliminate duplicates Z: 10 9.091 1.793 0.329 0.806 1.000 0.667 N 0.974 10 residues pruned to eliminate duplicates Z: 14 8.264 1.791 0.170 0.571 0.923 0.615 N 1.106 9 residues pruned to eliminate duplicates Z: 10 9.788 1.905 0.158 0.805 0.889 0.556 N 1.275 10 residues pruned to eliminate duplicates Z: 13 11.735 1.875 0.374 0.630 1.000 0.417 N 1.164 13 residues pruned to eliminate duplicates Z: 15 11.810 1.819 0.442 0.640 0.857 0.500 N 1.232 15 residues pruned to eliminate duplicates Z: 13 7.960 1.764 0.632 0.355 0.917 0.083 CB 1.018 12 residues pruned to eliminate duplicates Z: 6 4.606 1.573 1.289 0.168 0.800 0.600 CA 1.071 6 residues pruned to eliminate duplicates Z: 32 17.895 2.214 0.307 0.367 0.871 0.355 CB 1.470 32 residues pruned to eliminate duplicates Z: 14 5.854 2.097 0.190 0.216 0.769 0.538 CB 1.181 14 residues pruned to eliminate duplicates Z: 29 15.637 2.278 0.130 0.424 0.857 0.464 CB 1.450 29 residues pruned to eliminate duplicates Z: 31 15.118 2.199 0.248 0.422 0.833 0.467 CB 1.309 31 residues pruned to eliminate duplicates Z: 23 15.370 2.280 0.233 0.431 0.909 0.591 CB 1.377 23 residues pruned to eliminate duplicates Z: 25 12.715 2.218 0.165 0.406 0.917 0.458 CB 1.210 25 residues pruned to eliminate duplicates Z: 27 15.941 2.192 0.303 0.396 0.885 0.500 CB 1.381 27 residues pruned to eliminate duplicates Z: 21 15.429 2.194 0.543 0.348 0.800 0.500 CB 1.502 21 residues pruned to eliminate duplicates Z: 24 13.849 2.226 0.291 0.426 0.870 0.478 CB 1.247 24 residues pruned to eliminate duplicates Z: 24 16.746 2.293 0.353 0.405 0.826 0.522 CB 1.505 34 residues pruned to eliminate duplicates Z: 6 5.873 1.619 0.703 0.479 1.000 0.800 CB 0.973 Z: 21 16.829 2.093 0.482 0.735 0.800 0.450 CB 1.228 43 residues pruned to eliminate duplicates Z: 19 20.496 2.163 0.387 0.756 0.833 0.556 CB 1.538 19 residues pruned to eliminate duplicates Z: 32 13.446 2.141 0.291 0.295 0.774 0.323 CB 1.419 32 residues pruned to eliminate duplicates Z: 28 23.938 2.335 0.498 0.486 0.889 0.556 CB 1.501 28 residues pruned to eliminate duplicates Z: 18 15.003 2.255 0.484 0.371 0.765 0.529 CB 1.633 18 residues pruned to eliminate duplicates Z: 22 18.392 2.243 0.447 0.423 0.905 0.381 CB 1.481 22 residues pruned to eliminate duplicates Z: 32 17.919 2.217 0.192 0.431 0.935 0.516 CB 1.399 31 residues pruned to eliminate duplicates Z: 17 14.447 2.092 0.608 0.758 0.812 0.438 CB 1.051 17 residues pruned to eliminate duplicates Z: 36 23.079 2.240 0.558 0.475 0.857 0.600 CB 1.337 36 residues pruned to eliminate duplicates Z: 37 23.023 2.229 0.333 0.494 0.861 0.389 CB 1.508 37 residues pruned to eliminate duplicates Z: 41 22.238 2.136 0.416 0.491 0.850 0.475 CB 1.380 41 residues pruned to eliminate duplicates Z: 40 23.128 2.154 0.524 0.534 0.821 0.385 CB 1.330 40 residues pruned to eliminate duplicates Z: 28 17.832 2.152 0.665 0.380 0.889 0.556 CB 1.224 28 residues pruned to eliminate duplicates Z: 25 26.049 2.303 0.534 0.625 0.833 0.500 CB 1.605 25 residues pruned to eliminate duplicates Z: 10 16.095 2.055 0.785 0.765 0.778 0.444 N 1.486 10 residues pruned to eliminate duplicates Z: 21 19.314 1.871 0.699 0.739 0.850 0.500 CB 1.290 21 residues pruned to eliminate duplicates Z: 11 6.484 1.829 0.357 0.450 0.900 0.400 CB 0.967 10 residues pruned to eliminate duplicates Z: 10 12.298 1.993 0.489 0.677 0.778 0.444 O 1.509 10 residues pruned to eliminate duplicates Z: 11 4.564 1.818 0.190 0.365 0.800 0.200 CB 0.964 11 residues pruned to eliminate duplicates Z: 11 12.014 1.929 0.451 0.594 0.900 0.300 CB 1.378 12 residues pruned to eliminate duplicates Z: 6 4.026 1.606 0.649 0.755 0.800 0.800 CB 0.677 Z: 6 7.875 1.509 0.938 0.589 1.000 0.600 N 1.106 4 residues pruned to eliminate duplicates Z: 9 4.073 1.397 0.383 0.356 1.000 0.375 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 6.011 2.003 0.270 0.614 0.667 0.333 CB 1.298 5 residues pruned to eliminate duplicates Z: 7 7.598 2.015 0.247 0.822 1.000 0.500 CB 0.934 7 residues pruned to eliminate duplicates Z: 27 10.437 1.880 0.442 0.368 0.769 0.500 CB 1.131 24 residues pruned to eliminate duplicates Z: 6 3.250 1.967 0.258 0.790 0.400 0.200 CB 1.138 6 residues pruned to eliminate duplicates Z: 21 6.105 1.862 0.294 0.243 0.650 0.400 CB 1.173 21 residues pruned to eliminate duplicates Z: 21 11.918 2.004 0.336 0.571 0.800 0.400 CB 1.162 29 residues pruned to eliminate duplicates Z: 9 6.335 1.810 0.611 0.264 0.750 0.250 CB 1.341 9 residues pruned to eliminate duplicates Z: 18 5.921 1.756 0.524 0.224 0.588 0.353 CB 1.260 18 residues pruned to eliminate duplicates Z: 12 4.208 1.812 0.313 0.220 0.636 0.364 CB 1.163 12 residues pruned to eliminate duplicates Z: 26 7.083 1.745 0.553 0.168 0.600 0.160 CB 1.303 26 residues pruned to eliminate duplicates Z: 20 14.562 2.038 0.409 0.619 0.789 0.684 CB 1.317 20 residues pruned to eliminate duplicates Z: 16 6.573 1.859 0.524 0.284 0.667 0.333 CB 1.146 16 residues pruned to eliminate duplicates Z: 14 12.800 1.977 0.338 0.622 0.846 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 32 15.920 1.984 0.343 0.522 0.806 0.516 CB 1.302 31 residues pruned to eliminate duplicates Z: 12 15.596 2.036 0.321 0.871 0.909 0.727 CB 1.403 12 residues pruned to eliminate duplicates Z: 14 11.420 1.912 0.457 0.652 0.769 0.615 N 1.283 14 residues pruned to eliminate duplicates Z: 9 16.148 2.111 0.594 0.862 1.000 0.875 CB 1.246 9 residues pruned to eliminate duplicates Z: 15 12.037 1.971 0.290 0.661 0.929 0.571 CB 1.173 15 residues pruned to eliminate duplicates Z: 20 9.914 1.932 0.335 0.497 0.789 0.526 CB 1.120 20 residues pruned to eliminate duplicates Z: 8 11.442 2.079 0.511 0.791 0.857 0.857 CB 1.244 8 residues pruned to eliminate duplicates 277 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 11 E: 6 F: 8 G: 7 H: 7 I: 11 J: 6 K: 11 L: 10 M: 10 N: 7 O: 9 P: 41 Q: 17 R: 40 S: 7 T: 32 U: 15 CC for partial structure against native data = 16.78 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.579, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.663, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.669, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.664, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.659, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.656, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.652, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3522 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 661 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.307 2.056 0.575 0.782 1.000 0.750 CB 1.304 B: 14 16.559 1.896 0.492 0.899 1.000 0.846 CB 1.161 9 residues pruned to eliminate duplicates C: 7 12.841 2.397 0.304 0.696 1.000 1.000 CB 1.402 D: 7 7.431 1.944 0.535 0.505 0.833 0.667 CB 1.215 E: 10 13.045 1.900 0.521 0.803 1.000 0.889 CB 1.155 F: 18 21.107 2.140 0.423 0.865 0.882 0.824 CB 1.396 G: 10 6.240 2.148 0.209 0.713 0.778 0.556 CB 0.849 H: 11 19.691 2.085 0.628 0.847 1.000 0.800 O 1.362 11 residues pruned to eliminate duplicates I: 7 3.916 2.123 0.434 0.284 0.500 0.500 CB 1.340 J: 6 5.901 2.114 0.463 0.466 0.800 0.600 CB 1.105 K: 9 9.974 1.896 0.682 0.852 1.000 0.875 CB 0.818 9 residues pruned to eliminate duplicates L: 6 6.309 2.133 0.667 0.683 1.000 0.800 CB 0.671 M: 11 7.481 1.841 0.777 0.759 0.800 0.700 CB 0.718 11 residues pruned to eliminate duplicates N: 15 11.120 1.911 0.479 0.651 0.714 0.643 CB 1.279 15 residues pruned to eliminate duplicates O: 10 15.609 1.931 0.739 0.804 0.889 0.889 CB 1.337 10 residues pruned to eliminate duplicates P: 8 3.582 2.020 -0.207 0.487 0.857 0.714 CB 0.999 8 residues pruned to eliminate duplicates Q: 12 6.261 1.702 0.208 0.420 0.727 0.545 CB 1.372 R: 17 22.433 2.145 0.246 0.886 1.000 0.875 CB 1.514 14 residues pruned to eliminate duplicates S: 16 17.015 2.081 0.202 0.848 0.933 0.667 N 1.396 16 residues pruned to eliminate duplicates T: 10 13.606 2.072 0.617 0.734 0.667 0.556 CB 1.645 10 residues pruned to eliminate duplicates U: 12 7.695 2.007 1.018 0.694 0.818 0.455 CB 0.586 V: 18 22.296 2.092 0.412 0.853 1.000 0.882 CB 1.353 17 residues pruned to eliminate duplicates W: 9 10.898 1.862 0.692 0.830 1.000 0.875 CB 0.920 9 residues pruned to eliminate duplicates X: 20 8.619 1.793 0.228 0.351 0.789 0.474 CB 1.337 12 residues pruned to eliminate duplicates Y: 9 11.166 2.166 0.228 0.710 0.750 0.625 CA 1.637 Z: 17 26.184 2.177 0.554 0.906 1.000 0.875 CB 1.376 Z: 20 20.977 2.105 0.251 0.906 0.947 0.947 CB 1.373 17 residues pruned to eliminate duplicates Z: 9 16.576 2.118 0.277 0.864 1.000 0.875 O 1.589 9 residues pruned to eliminate duplicates Z: 11 7.476 1.803 0.566 0.355 0.700 0.300 CB 1.399 Z: 11 8.479 1.720 0.190 0.781 0.800 0.500 N 1.278 Z: 19 30.710 2.133 0.633 0.881 1.000 0.611 CB 1.505 19 residues pruned to eliminate duplicates Z: 12 6.754 1.770 0.350 0.416 0.727 0.455 CB 1.279 9 residues pruned to eliminate duplicates Z: 10 18.695 2.218 0.360 0.772 0.889 0.778 O 1.827 10 residues pruned to eliminate duplicates Z: 6 12.289 2.088 0.992 0.669 0.800 0.800 CB 1.413 Z: 8 7.308 2.076 -0.136 0.861 1.000 0.857 CB 1.131 8 residues pruned to eliminate duplicates Z: 11 15.487 1.866 0.655 0.769 1.000 0.800 CB 1.249 Z: 21 21.885 2.057 0.467 0.837 1.000 0.800 CB 1.212 20 residues pruned to eliminate duplicates Z: 6 6.040 1.852 0.622 0.493 0.800 0.600 CB 1.132 Z: 7 5.254 1.845 -0.128 0.669 0.833 0.833 CB 1.369 7 residues pruned to eliminate duplicates Z: 12 7.062 2.129 0.342 0.850 1.000 0.636 CB 0.552 11 residues pruned to eliminate duplicates Z: 7 6.451 1.662 0.211 0.684 0.833 0.833 CB 1.326 Z: 11 16.678 2.052 0.442 0.744 1.000 0.700 CB 1.432 11 residues pruned to eliminate duplicates Z: 14 10.219 2.025 0.521 0.855 1.000 0.923 CB 0.679 9 residues pruned to eliminate duplicates Z: 10 15.889 2.187 0.343 0.764 0.889 0.556 CB 1.605 10 residues pruned to eliminate duplicates Z: 10 10.828 1.814 0.854 0.847 1.000 0.889 CB 0.797 10 residues pruned to eliminate duplicates Z: 7 3.651 1.362 0.477 0.531 0.833 0.333 N 0.863 5 residues pruned to eliminate duplicates Z: 6 5.077 1.960 0.475 0.644 0.800 0.800 CB 0.858 5 residues pruned to eliminate duplicates Z: 13 19.092 2.068 0.481 0.899 1.000 0.750 CB 1.286 13 residues pruned to eliminate duplicates Z: 10 7.950 1.778 0.122 0.794 0.889 0.889 CB 1.155 10 residues pruned to eliminate duplicates Z: 7 7.671 1.621 0.276 0.747 1.000 0.833 CA 1.213 Z: 6 4.551 1.504 0.173 0.456 1.000 0.400 CB 1.207 Z: 9 9.436 2.083 0.520 0.488 0.750 0.750 CB 1.422 12 residues pruned to eliminate duplicates Z: 17 17.615 2.283 0.446 0.525 0.938 0.625 CB 1.388 Z: 9 2.519 1.825 -0.158 0.469 0.875 0.375 CB 0.683 Z: 7 5.932 1.789 0.224 0.417 0.833 0.500 O 1.447 7 residues pruned to eliminate duplicates Z: 7 9.436 1.868 0.757 0.822 1.000 0.667 CB 0.888 7 residues pruned to eliminate duplicates Z: 24 18.531 2.095 0.486 0.439 0.957 0.478 CB 1.382 23 residues pruned to eliminate duplicates Z: 9 6.600 1.695 0.655 0.369 0.750 0.375 N 1.276 9 residues pruned to eliminate duplicates Z: 6 6.772 1.616 0.291 0.805 1.000 0.800 O 1.112 Z: 12 13.073 2.048 0.405 0.837 0.909 0.818 CB 1.127 12 residues pruned to eliminate duplicates Z: 6 5.355 1.815 0.036 0.662 1.000 1.000 CB 1.096 Z: 6 5.046 2.159 0.155 0.259 0.800 0.400 CB 1.490 6 residues pruned to eliminate duplicates Z: 19 18.504 2.091 0.352 0.813 0.944 0.667 CB 1.244 19 residues pruned to eliminate duplicates Z: 7 4.280 1.610 0.263 0.363 1.000 0.667 CB 0.996 Z: 12 9.134 1.867 0.364 0.432 1.000 0.636 CB 1.160 6 residues pruned to eliminate duplicates 6 1.188 1.548 0.680 0.713 0.600 0.200 CB 0.281 ? Z: 6 3.215 1.753 0.622 0.608 0.600 0.600 N 0.760 6 residues pruned to eliminate duplicates Z: 7 2.516 1.945 0.153 0.357 0.833 0.500 CB 0.642 Z: 13 8.242 2.149 0.432 0.414 0.750 0.500 CB 1.128 13 residues pruned to eliminate duplicates Z: 16 28.372 2.234 0.586 0.903 0.933 0.867 CB 1.579 16 residues pruned to eliminate duplicates Z: 7 6.699 1.698 0.069 0.656 1.000 0.333 N 1.302 7 residues pruned to eliminate duplicates Z: 7 9.150 1.881 0.767 0.572 0.833 0.833 N 1.258 7 residues pruned to eliminate duplicates Z: 8 10.494 1.822 0.602 0.490 0.857 0.571 CB 1.601 Z: 7 8.574 1.832 0.046 0.739 1.000 0.833 N 1.474 Z: 9 3.855 1.485 0.230 0.342 1.000 0.625 CB 0.886 Z: 7 3.771 1.976 0.313 0.249 0.833 0.333 CB 0.950 7 residues pruned to eliminate duplicates Z: 7 5.080 2.053 0.157 0.450 0.833 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 28 11.007 2.030 0.258 0.401 0.778 0.519 CB 1.183 28 residues pruned to eliminate duplicates Z: 17 15.851 2.140 0.290 0.845 0.875 0.688 CB 1.220 17 residues pruned to eliminate duplicates Z: 9 21.590 2.276 0.338 0.900 1.000 1.000 CB 1.791 9 residues pruned to eliminate duplicates Z: 10 3.815 1.471 0.618 0.448 0.667 0.333 CB 0.845 10 residues pruned to eliminate duplicates Z: 8 7.102 2.083 0.181 0.629 0.857 0.571 CB 1.128 Z: 15 19.355 2.041 0.549 0.812 0.857 0.857 CB 1.455 15 residues pruned to eliminate duplicates Z: 7 9.070 2.206 0.351 0.767 0.833 0.833 CB 1.176 8 residues pruned to eliminate duplicates Z: 13 5.793 1.602 0.391 0.302 0.750 0.333 N 1.248 13 residues pruned to eliminate duplicates 6 1.379 1.529 0.244 0.100 0.600 0.600 N 0.901 ? Z: 7 3.479 1.619 0.393 0.543 1.000 1.000 CB 0.603 Z: 14 6.310 1.978 0.104 0.259 0.846 0.462 CB 1.248 14 residues pruned to eliminate duplicates Z: 17 22.198 2.163 0.344 0.863 0.938 0.812 CB 1.494 17 residues pruned to eliminate duplicates Z: 6 2.355 1.541 0.117 0.444 0.600 0.600 CB 1.080 Z: 6 11.140 1.977 0.664 0.786 1.000 0.400 CB 1.178 6 residues pruned to eliminate duplicates Z: 9 4.951 1.746 0.186 0.392 0.750 0.375 CB 1.264 9 residues pruned to eliminate duplicates Z: 12 5.014 2.073 0.313 0.406 0.636 0.364 CB 0.963 12 residues pruned to eliminate duplicates Z: 6 4.253 1.652 0.268 0.332 1.000 0.800 CB 1.092 6 residues pruned to eliminate duplicates 6 1.333 1.874 0.167 0.295 0.600 0.600 O 0.571 ? Z: 19 24.510 2.077 0.808 0.895 1.000 0.722 CB 1.102 18 residues pruned to eliminate duplicates Z: 11 10.355 1.528 0.988 0.729 0.800 0.500 CA 1.097 11 residues pruned to eliminate duplicates Z: 17 12.555 2.141 0.402 0.352 0.812 0.562 CB 1.511 17 residues pruned to eliminate duplicates Z: 18 11.308 2.139 0.101 0.436 0.824 0.647 CB 1.511 18 residues pruned to eliminate duplicates Z: 6 3.907 1.400 0.245 0.698 0.800 0.400 O 1.045 Z: 10 11.315 1.942 0.536 0.599 0.778 0.556 CB 1.480 10 residues pruned to eliminate duplicates 6 0.620 1.293 0.126 0.357 0.400 0.400 CB 0.555 ? Z: 7 2.969 1.832 0.039 0.578 0.833 0.667 CB 0.709 Z: 16 10.866 1.905 0.521 0.724 0.800 0.800 CB 0.989 16 residues pruned to eliminate duplicates Z: 7 2.339 1.754 0.457 0.329 0.667 0.333 CB 0.677 Z: 30 14.406 2.077 0.249 0.475 0.793 0.552 CB 1.333 30 residues pruned to eliminate duplicates Z: 9 7.524 1.774 0.249 0.803 0.875 0.625 N 1.053 9 residues pruned to eliminate duplicates 6 1.914 1.721 0.450 0.443 0.600 0.600 CB 0.606 ? Z: 9 8.893 1.658 0.684 0.773 1.000 0.500 N 0.885 9 residues pruned to eliminate duplicates Z: 7 4.806 1.618 0.284 0.536 1.000 0.667 CB 0.912 Z: 8 6.171 1.863 0.277 0.775 0.857 0.286 CB 0.897 7 residues pruned to eliminate duplicates Z: 11 8.484 1.609 0.735 0.488 0.800 0.600 CA 1.216 11 residues pruned to eliminate duplicates Z: 6 4.629 1.523 0.374 0.640 0.800 0.800 O 1.085 Z: 7 4.638 1.445 0.161 0.685 1.000 0.667 N 0.952 Z: 6 2.598 1.464 0.138 0.377 0.800 0.400 O 0.993 Z: 7 2.868 1.562 0.153 0.330 0.833 0.667 N 0.940 Z: 9 10.177 1.796 0.098 0.837 1.000 0.750 N 1.365 9 residues pruned to eliminate duplicates Z: 12 10.748 1.721 0.674 0.730 0.727 0.455 N 1.257 11 residues pruned to eliminate duplicates Z: 13 7.495 1.926 0.225 0.390 0.833 0.417 CB 1.236 Z: 9 2.516 1.576 0.205 0.323 0.750 0.375 CB 0.759 Z: 18 21.493 2.096 0.288 0.900 1.000 0.882 CB 1.379 18 residues pruned to eliminate duplicates Z: 11 9.097 1.832 0.819 0.754 0.800 0.500 CB 0.861 11 residues pruned to eliminate duplicates Z: 7 5.171 1.816 0.474 0.499 0.833 0.833 O 0.947 Z: 21 10.643 1.659 0.414 0.409 0.800 0.450 CB 1.395 21 residues pruned to eliminate duplicates Z: 6 4.286 1.842 0.151 0.486 0.800 0.800 CB 1.145 Z: 6 2.342 1.506 -0.124 0.581 1.000 0.800 CB 0.734 Z: 6 3.829 1.366 0.381 0.299 1.000 0.600 CA 1.137 Z: 8 2.828 1.500 0.040 0.282 0.857 0.429 CB 1.022 Z: 8 21.503 2.343 0.596 0.866 1.000 0.286 CB 1.590 8 residues pruned to eliminate duplicates Z: 11 10.531 1.722 0.506 0.803 0.900 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 6 6.513 1.810 0.451 0.429 0.800 0.600 CB 1.492 6 residues pruned to eliminate duplicates Z: 9 4.184 2.094 0.015 0.446 0.875 0.625 CB 0.841 9 residues pruned to eliminate duplicates Z: 14 5.309 1.567 0.261 0.423 0.692 0.462 N 1.167 14 residues pruned to eliminate duplicates Z: 6 7.546 1.493 0.567 0.751 1.000 0.800 CA 1.152 Z: 14 4.176 1.735 0.124 0.310 0.769 0.308 N 0.954 14 residues pruned to eliminate duplicates Z: 7 3.605 1.525 0.028 0.408 0.833 0.500 CB 1.241 Z: 7 4.879 1.421 0.507 0.545 0.833 0.500 CB 1.068 Z: 9 3.554 1.517 0.395 0.297 0.625 0.250 N 1.191 7 1.036 1.376 1.149 0.083 0.500 0.167 CB 0.490 ? Z: 20 21.297 2.052 0.195 0.869 1.000 0.895 CB 1.454 20 residues pruned to eliminate duplicates Z: 8 3.040 1.750 -0.091 0.252 0.857 0.429 CB 1.120 6 0.959 1.455 0.224 0.292 0.800 0.600 CB 0.380 ? Z: 6 3.222 1.381 0.643 0.477 0.800 0.800 CB 0.813 Z: 8 3.144 1.510 0.116 0.370 0.857 0.571 CB 0.945 Z: 7 5.082 1.928 0.243 0.438 1.000 0.833 CB 0.923 Z: 7 7.670 1.683 0.609 0.764 1.000 0.667 CB 0.916 Z: 6 5.511 1.878 0.496 0.428 0.800 0.800 CB 1.182 Z: 11 3.815 1.507 0.658 0.150 0.800 0.400 CB 0.929 Z: 6 2.284 1.315 0.311 0.510 0.600 0.400 O 0.979 6 1.660 1.433 0.921 0.400 0.600 0.400 CB 0.499 ? Z: 12 16.241 2.189 0.238 0.832 1.000 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 11 3.244 1.822 0.381 0.799 0.900 0.800 CB 0.349 Z: 7 4.610 1.608 0.257 0.364 0.833 0.333 CB 1.294 Z: 8 4.654 1.457 0.557 0.333 0.857 0.429 CB 1.086 Z: 7 4.273 1.651 0.121 0.376 1.000 0.500 N 1.076 5 residues pruned to eliminate duplicates Z: 8 4.045 1.875 0.062 0.215 0.857 0.429 N 1.253 Z: 8 5.909 1.717 0.018 0.734 1.000 0.571 CB 1.035 8 residues pruned to eliminate duplicates 7 1.778 1.132 0.119 0.343 0.833 0.500 N 0.816 ? Z: 8 3.710 1.556 0.139 0.458 1.000 0.429 N 0.826 8 residues pruned to eliminate duplicates Z: 10 10.486 1.954 0.110 0.864 1.000 0.556 CB 1.181 7 residues pruned to eliminate duplicates Z: 7 8.008 1.882 0.451 0.595 0.833 0.667 N 1.312 Z: 9 7.422 1.861 0.510 0.549 0.750 0.625 CB 1.187 9 residues pruned to eliminate duplicates Z: 11 4.422 2.056 0.223 0.074 0.600 0.400 N 1.616 11 residues pruned to eliminate duplicates Z: 7 6.056 1.694 0.640 0.404 0.833 0.333 CB 1.181 Z: 6 2.226 1.297 0.144 0.515 0.800 0.400 CB 0.826 Z: 7 4.498 2.229 0.147 0.742 0.833 0.667 CB 0.694 7 residues pruned to eliminate duplicates Z: 38 25.478 2.079 0.595 0.565 0.838 0.459 CB 1.415 38 residues pruned to eliminate duplicates Z: 8 4.433 1.705 0.573 0.295 0.714 0.571 CB 1.100 Z: 14 8.329 1.908 0.346 0.369 0.769 0.231 CB 1.346 14 residues pruned to eliminate duplicates Z: 8 4.707 1.926 -0.015 0.278 0.857 0.571 CB 1.405 Using tripeptides from previous cycle as seeds Z: 8 7.180 1.666 0.366 0.625 0.857 0.714 CB 1.236 7 residues pruned to eliminate duplicates Z: 8 5.031 1.421 0.169 0.503 1.000 0.429 CB 1.142 Z: 8 5.779 1.477 0.589 0.370 0.857 0.286 CA 1.247 8 residues pruned to eliminate duplicates Z: 9 7.817 1.856 0.349 0.562 0.750 0.375 CB 1.386 9 residues pruned to eliminate duplicates Z: 8 6.882 1.911 0.125 0.369 0.857 0.714 CB 1.624 8 residues pruned to eliminate duplicates Z: 12 9.622 1.805 0.089 0.573 1.000 0.545 CB 1.375 13 residues pruned to eliminate duplicates Z: 10 13.572 1.865 0.648 0.794 0.778 0.667 CB 1.462 12 residues pruned to eliminate duplicates Z: 10 13.452 1.855 0.613 0.788 0.889 0.778 CB 1.309 10 residues pruned to eliminate duplicates Z: 8 10.055 1.834 0.272 0.792 1.000 0.857 CB 1.260 8 residues pruned to eliminate duplicates Z: 11 13.960 1.874 0.532 0.771 1.000 0.800 CB 1.210 11 residues pruned to eliminate duplicates Z: 12 13.088 1.714 0.861 0.698 1.000 0.455 CB 1.032 12 residues pruned to eliminate duplicates Z: 11 14.444 1.827 0.759 0.747 0.900 0.700 CB 1.267 11 residues pruned to eliminate duplicates Z: 14 12.562 1.686 0.763 0.627 0.846 0.462 CB 1.230 12 residues pruned to eliminate duplicates Z: 9 6.638 1.893 0.427 0.791 0.875 0.500 CB 0.769 9 residues pruned to eliminate duplicates Z: 7 5.199 1.704 0.641 0.615 0.833 0.333 N 0.817 7 residues pruned to eliminate duplicates Z: 12 8.559 1.753 0.579 0.405 0.909 0.455 CB 1.133 13 residues pruned to eliminate duplicates Z: 8 4.755 1.485 0.596 0.373 0.857 0.429 N 1.014 Z: 6 2.068 1.329 0.066 0.321 0.800 0.200 O 0.994 6 residues pruned to eliminate duplicates Z: 11 8.794 1.875 0.203 0.342 1.000 0.500 N 1.463 12 residues pruned to eliminate duplicates Z: 8 4.746 1.572 0.408 0.356 0.857 0.571 CB 1.104 8 residues pruned to eliminate duplicates Z: 13 10.693 1.993 0.274 0.513 0.917 0.583 CB 1.310 12 residues pruned to eliminate duplicates Z: 6 4.225 1.777 0.071 0.324 0.800 0.000 O 1.507 6 residues pruned to eliminate duplicates Z: 6 6.118 2.150 0.298 0.157 0.800 0.400 CB 1.867 6 residues pruned to eliminate duplicates Z: 6 9.301 2.363 0.321 0.593 0.800 0.600 CB 1.523 6 residues pruned to eliminate duplicates Z: 9 9.859 1.968 0.421 0.808 1.000 0.625 CB 0.954 9 residues pruned to eliminate duplicates Z: 8 8.335 2.066 0.451 0.569 0.714 0.429 CB 1.376 8 residues pruned to eliminate duplicates Z: 9 13.724 2.079 0.662 0.662 0.875 0.750 CB 1.381 11 residues pruned to eliminate duplicates Z: 8 11.594 2.176 0.238 0.858 1.000 0.857 CB 1.198 8 residues pruned to eliminate duplicates Z: 13 9.971 1.786 0.582 0.591 0.833 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 12 10.337 1.683 0.432 0.718 0.909 0.455 CB 1.168 13 residues pruned to eliminate duplicates Z: 11 12.557 1.756 0.386 0.782 1.000 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 9 7.846 2.225 0.343 0.479 1.000 0.625 CB 0.948 9 residues pruned to eliminate duplicates Z: 14 10.145 2.128 0.341 0.397 0.923 0.615 CB 1.190 10 residues pruned to eliminate duplicates Z: 6 4.843 1.929 0.382 0.344 1.000 0.800 CB 0.963 6 residues pruned to eliminate duplicates Z: 26 19.803 2.123 0.360 0.504 0.960 0.600 CB 1.423 27 residues pruned to eliminate duplicates Z: 7 4.935 1.664 0.599 0.373 0.833 0.833 CA 1.041 7 residues pruned to eliminate duplicates Z: 12 6.962 2.129 0.535 0.419 0.636 0.455 CB 1.098 12 residues pruned to eliminate duplicates Z: 26 17.567 2.114 0.411 0.478 0.920 0.640 CB 1.308 26 residues pruned to eliminate duplicates Z: 28 14.902 2.119 0.245 0.436 0.778 0.630 CB 1.493 28 residues pruned to eliminate duplicates Z: 19 12.843 2.199 0.274 0.433 0.889 0.556 CB 1.302 19 residues pruned to eliminate duplicates Z: 19 14.333 2.217 0.377 0.440 0.833 0.556 CB 1.413 19 residues pruned to eliminate duplicates Z: 13 11.812 2.092 0.444 0.475 0.750 0.500 CB 1.544 13 residues pruned to eliminate duplicates Z: 17 14.487 2.225 0.385 0.503 0.812 0.625 CB 1.442 17 residues pruned to eliminate duplicates Z: 21 11.038 2.124 0.240 0.420 0.750 0.450 CB 1.359 21 residues pruned to eliminate duplicates Z: 11 14.437 2.189 0.410 0.504 0.900 0.600 CB 1.638 11 residues pruned to eliminate duplicates Z: 18 14.836 2.194 0.387 0.489 0.824 0.647 CB 1.453 18 residues pruned to eliminate duplicates Z: 20 15.675 2.028 0.409 0.453 0.947 0.632 CB 1.394 20 residues pruned to eliminate duplicates Z: 25 13.761 2.136 0.251 0.420 0.875 0.667 CB 1.305 25 residues pruned to eliminate duplicates Z: 29 17.630 2.093 0.437 0.420 0.929 0.500 CB 1.296 29 residues pruned to eliminate duplicates Z: 26 15.314 2.110 0.401 0.458 0.840 0.600 CB 1.288 26 residues pruned to eliminate duplicates Z: 12 14.542 2.097 0.218 0.604 0.909 0.727 N 1.710 12 residues pruned to eliminate duplicates Z: 23 14.443 2.143 0.328 0.421 0.773 0.409 CB 1.520 23 residues pruned to eliminate duplicates Z: 23 20.289 2.197 0.294 0.571 0.955 0.636 CB 1.488 23 residues pruned to eliminate duplicates Z: 13 15.910 2.199 0.357 0.592 0.917 0.583 CB 1.537 13 residues pruned to eliminate duplicates Z: 22 18.536 2.122 0.513 0.510 0.810 0.524 CB 1.542 22 residues pruned to eliminate duplicates Z: 11 21.993 2.282 0.625 0.615 1.000 0.800 CB 1.681 11 residues pruned to eliminate duplicates Z: 22 20.449 2.192 0.386 0.572 0.857 0.619 CB 1.598 22 residues pruned to eliminate duplicates Z: 19 15.232 2.040 0.468 0.514 0.833 0.556 N 1.419 19 residues pruned to eliminate duplicates Z: 20 26.945 2.217 0.566 0.745 0.947 0.842 CB 1.509 22 residues pruned to eliminate duplicates Z: 19 24.470 2.050 0.609 0.824 0.944 0.667 N 1.398 18 residues pruned to eliminate duplicates Z: 16 22.147 2.227 0.437 0.861 0.933 0.867 CB 1.407 16 residues pruned to eliminate duplicates Z: 47 22.746 2.026 0.411 0.472 0.891 0.587 CB 1.353 47 residues pruned to eliminate duplicates Z: 37 23.040 2.058 0.656 0.544 0.750 0.556 CB 1.440 37 residues pruned to eliminate duplicates Z: 18 13.238 2.051 0.304 0.480 0.882 0.765 CB 1.388 18 residues pruned to eliminate duplicates Z: 29 32.208 2.205 0.552 0.694 0.964 0.714 CB 1.545 30 residues pruned to eliminate duplicates Z: 20 18.342 2.041 0.729 0.820 0.737 0.632 CB 1.227 18 residues pruned to eliminate duplicates Z: 19 20.161 2.003 0.820 0.881 0.778 0.500 CB 1.214 19 residues pruned to eliminate duplicates Z: 19 13.562 2.005 0.556 0.858 0.778 0.611 CB 0.970 19 residues pruned to eliminate duplicates Z: 34 18.756 1.927 0.448 0.532 0.879 0.485 CB 1.290 30 residues pruned to eliminate duplicates Z: 18 18.921 2.072 0.407 0.884 1.000 0.824 CB 1.138 18 residues pruned to eliminate duplicates Z: 7 8.253 2.179 0.211 0.681 0.833 0.500 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 9.758 2.207 0.557 0.667 0.857 0.429 CB 1.073 8 residues pruned to eliminate duplicates Z: 9 14.538 2.181 0.441 0.758 0.875 0.750 CB 1.485 9 residues pruned to eliminate duplicates Z: 8 4.722 2.035 0.694 0.424 0.571 0.286 CB 0.981 8 residues pruned to eliminate duplicates Z: 17 13.435 1.971 0.757 0.564 0.875 0.562 CB 1.042 17 residues pruned to eliminate duplicates Z: 15 26.903 2.095 1.207 0.767 0.929 0.571 CB 1.322 15 residues pruned to eliminate duplicates Z: 16 22.947 2.144 0.842 0.805 0.933 0.667 CB 1.232 16 residues pruned to eliminate duplicates Z: 14 25.055 2.189 1.086 0.866 0.923 0.769 CB 1.207 16 residues pruned to eliminate duplicates Z: 15 24.191 2.188 0.816 0.885 0.929 0.786 CB 1.265 15 residues pruned to eliminate duplicates Z: 9 14.320 2.127 0.740 0.684 0.875 0.250 CB 1.321 9 residues pruned to eliminate duplicates Z: 8 23.542 2.233 0.770 0.819 1.000 0.571 N 1.707 7 residues pruned to eliminate duplicates Z: 17 29.349 2.216 0.703 0.868 1.000 0.875 CB 1.421 17 residues pruned to eliminate duplicates Z: 9 22.063 2.130 0.806 0.783 1.000 1.000 CB 1.580 8 residues pruned to eliminate duplicates Z: 18 22.539 2.124 0.538 0.822 1.000 0.647 CB 1.267 18 residues pruned to eliminate duplicates Z: 8 3.752 2.066 -0.133 0.203 0.714 0.143 N 1.578 Z: 6 5.652 1.991 0.189 0.306 1.000 0.400 CB 1.324 6 residues pruned to eliminate duplicates Z: 30 17.230 2.280 0.195 0.536 0.897 0.621 CB 1.264 30 residues pruned to eliminate duplicates Z: 25 15.165 2.212 0.276 0.424 0.875 0.542 CB 1.357 25 residues pruned to eliminate duplicates Z: 38 18.526 2.109 0.382 0.426 0.892 0.378 CB 1.266 38 residues pruned to eliminate duplicates Z: 35 20.177 2.134 0.389 0.544 0.824 0.382 CB 1.357 35 residues pruned to eliminate duplicates Z: 12 13.906 2.365 0.361 0.548 0.909 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 29 24.795 2.214 0.510 0.602 0.929 0.464 CB 1.369 29 residues pruned to eliminate duplicates Z: 26 12.175 2.092 0.451 0.360 0.760 0.360 CB 1.227 26 residues pruned to eliminate duplicates Z: 32 17.225 2.165 0.450 0.411 0.871 0.484 CB 1.242 32 residues pruned to eliminate duplicates Z: 26 13.072 2.172 0.303 0.366 0.760 0.440 CB 1.404 26 residues pruned to eliminate duplicates Z: 31 15.539 2.169 0.345 0.443 0.833 0.567 CB 1.238 31 residues pruned to eliminate duplicates Z: 34 14.457 2.212 0.248 0.388 0.788 0.606 CB 1.303 34 residues pruned to eliminate duplicates Z: 29 21.438 2.212 0.430 0.491 0.857 0.536 CB 1.508 29 residues pruned to eliminate duplicates Z: 27 16.446 2.226 0.371 0.426 0.846 0.423 CB 1.349 27 residues pruned to eliminate duplicates Z: 29 16.107 2.194 0.321 0.438 0.786 0.464 CB 1.425 29 residues pruned to eliminate duplicates Z: 29 19.077 2.231 0.353 0.516 0.857 0.643 CB 1.372 29 residues pruned to eliminate duplicates Z: 34 17.540 2.260 0.240 0.514 0.848 0.485 CB 1.266 34 residues pruned to eliminate duplicates Z: 18 15.491 2.196 0.331 0.554 0.824 0.353 CB 1.480 18 residues pruned to eliminate duplicates Z: 38 24.287 2.152 0.408 0.497 0.892 0.541 CB 1.482 49 residues pruned to eliminate duplicates Z: 18 29.990 2.221 0.518 0.892 1.000 0.765 CB 1.549 18 residues pruned to eliminate duplicates Z: 10 10.229 2.209 0.547 0.738 0.778 0.667 CB 1.037 10 residues pruned to eliminate duplicates Z: 26 18.840 2.245 0.579 0.423 0.840 0.400 CB 1.371 26 residues pruned to eliminate duplicates Z: 31 23.091 2.224 0.466 0.541 0.833 0.533 CB 1.491 35 residues pruned to eliminate duplicates Z: 13 16.879 2.103 0.627 0.763 0.750 0.667 CB 1.503 13 residues pruned to eliminate duplicates Z: 38 24.262 2.180 0.350 0.525 0.865 0.568 CB 1.529 38 residues pruned to eliminate duplicates Z: 20 24.328 2.118 0.311 0.833 0.947 0.895 CB 1.592 18 residues pruned to eliminate duplicates Z: 22 29.211 1.994 0.512 0.878 1.000 0.810 CB 1.534 20 residues pruned to eliminate duplicates Z: 14 21.997 2.179 0.480 0.866 0.923 0.692 CB 1.501 14 residues pruned to eliminate duplicates Z: 9 8.215 1.758 0.519 0.496 0.875 0.250 CB 1.249 9 residues pruned to eliminate duplicates Z: 7 8.235 1.939 0.418 0.571 1.000 0.333 CB 1.142 7 residues pruned to eliminate duplicates Z: 8 9.111 1.900 0.700 0.470 0.857 0.286 CB 1.282 8 residues pruned to eliminate duplicates Z: 9 9.476 1.957 0.684 0.454 0.875 0.250 CB 1.217 9 residues pruned to eliminate duplicates Z: 7 7.164 1.669 0.786 0.532 1.000 0.500 CB 0.950 Z: 6 8.243 1.579 0.663 0.683 1.000 0.800 CB 1.186 7 residues pruned to eliminate duplicates Z: 6 5.762 1.447 0.745 0.748 0.800 0.800 N 1.022 5 residues pruned to eliminate duplicates Z: 6 3.621 1.542 0.847 0.603 0.800 0.400 CB 0.644 6 residues pruned to eliminate duplicates Z: 7 3.867 1.759 0.075 0.377 0.833 0.667 O 1.143 7 residues pruned to eliminate duplicates Z: 11 5.993 1.964 0.319 0.260 0.700 0.500 CB 1.376 12 residues pruned to eliminate duplicates Z: 7 4.948 1.509 1.119 0.356 0.667 0.333 N 1.106 7 residues pruned to eliminate duplicates Z: 11 5.922 1.830 0.553 0.230 0.700 0.400 N 1.290 12 residues pruned to eliminate duplicates Z: 8 8.473 1.909 0.292 0.746 0.857 0.714 CB 1.215 7 residues pruned to eliminate duplicates Z: 9 9.278 1.607 0.230 0.863 1.000 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 8 6.751 1.941 0.276 0.543 0.714 0.429 CB 1.383 6 residues pruned to eliminate duplicates Z: 6 5.103 1.798 0.498 0.517 0.600 0.200 O 1.389 6 residues pruned to eliminate duplicates Z: 11 7.642 1.752 0.445 0.413 0.800 0.600 O 1.306 11 residues pruned to eliminate duplicates Z: 10 7.345 1.919 0.731 0.425 0.556 0.444 N 1.435 10 residues pruned to eliminate duplicates Z: 12 4.893 1.888 0.529 0.197 0.636 0.273 CB 1.151 12 residues pruned to eliminate duplicates Z: 11 4.184 1.948 0.035 0.236 0.600 0.500 CB 1.486 11 residues pruned to eliminate duplicates Z: 13 4.639 1.779 0.207 0.317 0.750 0.333 CB 1.018 13 residues pruned to eliminate duplicates Z: 11 3.890 1.802 0.636 0.306 0.600 0.400 CB 0.863 11 residues pruned to eliminate duplicates Z: 8 3.611 1.730 0.365 0.478 0.571 0.143 CB 1.034 Z: 10 12.595 1.887 0.410 0.808 0.889 0.778 CB 1.357 16 residues pruned to eliminate duplicates Z: 10 11.839 1.869 0.228 0.784 1.000 0.889 CB 1.340 10 residues pruned to eliminate duplicates Z: 10 8.198 1.814 0.277 0.651 0.778 0.333 CB 1.318 10 residues pruned to eliminate duplicates Z: 10 12.094 1.931 0.437 0.825 1.000 0.778 CB 1.096 10 residues pruned to eliminate duplicates Z: 10 15.177 1.932 0.622 0.853 1.000 0.889 CB 1.193 10 residues pruned to eliminate duplicates Z: 7 10.552 2.073 0.474 0.768 1.000 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 11.919 2.044 0.818 0.638 0.833 0.500 CB 1.382 7 residues pruned to eliminate duplicates Z: 9 21.089 1.974 0.971 0.814 1.000 0.625 N 1.458 12 residues pruned to eliminate duplicates Z: 13 12.899 1.599 0.491 0.729 1.000 0.583 N 1.270 18 residues pruned to eliminate duplicates Z: 10 14.287 1.691 0.697 0.840 0.889 0.667 N 1.393 11 residues pruned to eliminate duplicates Z: 8 13.639 1.810 0.583 0.798 1.000 0.714 N 1.386 8 residues pruned to eliminate duplicates Z: 11 10.703 1.717 0.714 0.597 0.800 0.500 N 1.310 11 residues pruned to eliminate duplicates Z: 11 8.848 1.711 0.592 0.517 0.800 0.600 N 1.263 11 residues pruned to eliminate duplicates Z: 13 7.298 1.814 0.511 0.526 0.583 0.417 N 1.284 13 residues pruned to eliminate duplicates Z: 11 8.937 1.788 0.825 0.519 0.800 0.400 N 1.062 11 residues pruned to eliminate duplicates Z: 11 6.247 1.727 0.458 0.596 0.800 0.600 N 0.895 11 residues pruned to eliminate duplicates Z: 45 19.600 2.076 0.342 0.454 0.841 0.500 CB 1.321 45 residues pruned to eliminate duplicates Z: 12 12.441 1.819 0.534 0.660 0.909 0.636 CB 1.275 12 residues pruned to eliminate duplicates Z: 17 5.825 1.725 0.304 0.351 0.688 0.250 N 1.107 17 residues pruned to eliminate duplicates Z: 13 12.284 1.827 0.491 0.575 0.917 0.583 N 1.321 10 residues pruned to eliminate duplicates 282 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 9 E: 6 F: 7 G: 8 H: 8 I: 7 J: 8 K: 8 L: 11 M: 12 N: 11 O: 8 P: 11 Q: 44 R: 18 S: 40 T: 7 U: 7 V: 10 W: 9 X: 14 CC for partial structure against native data = 16.69 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.581, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.674, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.668, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.662, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.658, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.655, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3496 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 647 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.959 2.240 0.440 0.871 0.933 0.733 CB 1.687 B: 17 17.688 2.136 0.242 0.842 0.875 0.625 CB 1.420 17 residues pruned to eliminate duplicates C: 10 9.436 2.103 0.368 0.834 1.000 0.889 CB 0.820 D: 17 32.222 2.314 0.708 0.908 0.938 0.875 CB 1.544 E: 10 21.481 2.352 0.223 0.881 1.000 1.000 CB 1.804 F: 7 11.502 2.069 0.357 0.858 1.000 0.833 CB 1.233 G: 16 8.171 2.056 0.119 0.467 0.867 0.467 CB 1.094 H: 10 11.795 1.881 0.382 0.877 1.000 0.889 CB 1.099 7 residues pruned to eliminate duplicates I: 30 18.918 2.258 0.215 0.449 0.897 0.552 CB 1.504 12 residues pruned to eliminate duplicates J: 16 23.699 2.276 0.387 0.914 0.933 0.800 CB 1.469 15 residues pruned to eliminate duplicates K: 6 4.122 2.214 -0.157 0.461 1.000 0.400 CB 1.027 6 residues pruned to eliminate duplicates L: 6 5.762 1.820 0.295 0.470 0.800 0.600 CB 1.409 M: 9 13.458 1.966 0.414 0.815 1.000 0.750 CB 1.301 10 residues pruned to eliminate duplicates N: 9 11.631 1.928 0.217 0.844 1.000 0.500 CB 1.304 O: 6 8.269 1.753 0.259 0.629 1.000 0.800 O 1.484 6 residues pruned to eliminate duplicates P: 6 5.615 1.972 -0.024 0.607 1.000 0.800 CB 1.179 Q: 12 17.346 2.150 0.497 0.812 0.909 0.727 CB 1.362 11 residues pruned to eliminate duplicates R: 7 7.733 2.044 0.375 0.440 0.833 0.333 CB 1.434 S: 8 9.108 2.106 0.424 0.774 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates T: 27 13.601 2.240 0.167 0.379 0.885 0.538 CB 1.312 24 residues pruned to eliminate duplicates U: 7 4.402 1.868 0.331 0.454 0.833 0.667 CB 0.909 V: 9 7.222 1.911 0.227 0.812 1.000 0.750 CB 0.830 W: 23 10.636 2.184 0.112 0.311 0.818 0.409 CB 1.407 23 residues pruned to eliminate duplicates X: 11 13.674 1.993 0.489 0.790 0.900 0.600 CB 1.255 11 residues pruned to eliminate duplicates Y: 11 17.741 1.720 0.715 0.860 1.000 0.800 N 1.398 9 residues pruned to eliminate duplicates Z: 16 17.297 2.146 0.467 0.815 0.867 0.800 CB 1.245 12 residues pruned to eliminate duplicates Z: 12 8.738 1.680 0.321 0.383 0.909 0.545 CB 1.479 Z: 19 20.816 2.136 0.663 0.794 0.889 0.556 CB 1.201 19 residues pruned to eliminate duplicates Z: 8 4.898 1.987 0.159 0.541 0.857 0.857 CB 0.901 Z: 6 3.421 1.816 0.094 0.432 0.600 0.600 CB 1.377 6 residues pruned to eliminate duplicates Z: 19 14.696 2.355 0.182 0.357 0.889 0.444 CB 1.633 19 residues pruned to eliminate duplicates Z: 9 19.990 2.274 0.316 0.832 1.000 0.875 O 1.773 9 residues pruned to eliminate duplicates Z: 13 22.626 2.130 0.513 0.778 1.000 0.750 N 1.586 13 residues pruned to eliminate duplicates Z: 6 3.306 1.955 0.129 0.395 0.600 0.400 N 1.247 Z: 6 3.883 1.821 0.071 0.441 0.800 0.600 CB 1.182 Z: 17 24.898 2.168 0.327 0.835 0.938 0.625 CB 1.728 17 residues pruned to eliminate duplicates Z: 8 3.845 2.208 -0.099 0.340 0.714 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 18 7.676 2.036 0.103 0.432 0.824 0.412 CB 1.080 15 residues pruned to eliminate duplicates Z: 7 9.366 2.097 0.400 0.759 1.000 0.500 CB 1.034 6 residues pruned to eliminate duplicates Z: 8 5.451 1.668 0.522 0.734 0.857 0.714 CB 0.768 Z: 17 23.921 2.173 0.547 0.863 0.875 0.562 CB 1.491 17 residues pruned to eliminate duplicates Z: 22 25.390 2.050 0.568 0.874 1.000 0.667 CB 1.254 17 residues pruned to eliminate duplicates Z: 10 14.471 1.907 0.704 0.830 0.889 0.556 N 1.255 10 residues pruned to eliminate duplicates Z: 12 15.052 2.063 0.314 0.817 1.000 0.909 CB 1.271 11 residues pruned to eliminate duplicates Z: 13 8.734 1.885 0.601 0.385 0.750 0.500 CB 1.259 Z: 22 15.853 2.155 0.147 0.501 0.952 0.571 CB 1.468 19 residues pruned to eliminate duplicates Z: 9 16.648 2.360 0.105 0.905 1.000 0.875 CB 1.606 9 residues pruned to eliminate duplicates Z: 14 11.480 2.375 0.199 0.400 0.769 0.462 CB 1.615 14 residues pruned to eliminate duplicates Z: 6 2.202 1.442 0.283 0.374 0.800 0.600 O 0.761 Z: 10 14.594 1.704 0.630 0.823 1.000 0.667 CB 1.324 Z: 9 3.733 1.724 0.525 0.292 0.750 0.500 CB 0.845 6 residues pruned to eliminate duplicates Z: 22 14.649 2.179 0.102 0.440 0.857 0.571 CB 1.654 21 residues pruned to eliminate duplicates Z: 10 11.380 1.986 0.474 0.426 0.889 0.667 N 1.575 10 residues pruned to eliminate duplicates Z: 9 3.340 1.535 0.229 0.365 0.750 0.750 CB 0.965 Z: 7 5.082 1.790 0.274 0.503 1.000 0.500 CB 0.906 Z: 17 25.466 2.247 0.404 0.898 1.000 0.938 CB 1.443 18 residues pruned to eliminate duplicates Z: 8 12.853 1.869 0.629 0.668 1.000 0.571 CB 1.366 12 residues pruned to eliminate duplicates Z: 26 12.702 2.086 0.227 0.425 0.840 0.600 CB 1.277 31 residues pruned to eliminate duplicates Z: 8 3.804 1.849 0.007 0.411 0.857 0.286 CB 0.990 Z: 8 3.752 2.033 0.101 0.342 0.857 0.429 CB 0.878 8 residues pruned to eliminate duplicates Z: 13 7.062 2.011 0.423 0.783 0.917 0.583 CB 0.606 Z: 9 8.119 1.653 0.934 0.783 0.875 0.625 N 0.800 9 residues pruned to eliminate duplicates Z: 9 8.561 1.856 0.097 0.504 0.875 0.750 CB 1.691 Z: 19 13.579 2.320 0.071 0.517 0.889 0.556 CB 1.424 19 residues pruned to eliminate duplicates Z: 18 29.346 2.244 0.466 0.899 1.000 0.824 CB 1.547 18 residues pruned to eliminate duplicates Z: 9 12.017 2.116 0.353 0.837 1.000 0.875 CB 1.110 9 residues pruned to eliminate duplicates Z: 13 15.063 1.945 0.871 0.520 0.833 0.500 CB 1.405 13 residues pruned to eliminate duplicates Z: 11 4.635 1.771 0.315 0.315 0.700 0.600 CB 1.104 11 residues pruned to eliminate duplicates Z: 32 18.110 2.203 0.256 0.484 0.839 0.613 CB 1.425 32 residues pruned to eliminate duplicates Z: 13 9.700 1.803 0.728 0.763 0.917 0.833 CB 0.776 10 residues pruned to eliminate duplicates Z: 9 3.837 1.763 0.101 0.481 0.875 0.375 CB 0.814 6 residues pruned to eliminate duplicates Z: 7 2.208 1.359 0.112 0.623 0.833 0.500 N 0.637 6 residues pruned to eliminate duplicates Z: 10 23.512 2.296 0.482 0.842 1.000 0.889 CB 1.716 10 residues pruned to eliminate duplicates Z: 6 4.599 1.718 -0.056 0.462 1.000 0.400 N 1.318 Z: 17 34.183 2.295 0.598 0.885 1.000 0.812 CB 1.682 17 residues pruned to eliminate duplicates Z: 9 11.629 1.896 0.129 0.864 0.875 0.750 CB 1.609 8 residues pruned to eliminate duplicates Z: 6 2.469 1.717 0.176 0.431 0.600 0.400 CB 0.979 Z: 25 18.631 2.341 0.201 0.560 0.875 0.625 CB 1.459 25 residues pruned to eliminate duplicates Z: 9 4.835 1.833 0.060 0.370 0.875 0.500 CB 1.156 Z: 6 6.810 1.900 0.762 0.457 1.000 0.600 CB 0.951 Z: 8 2.856 1.560 0.266 0.316 0.714 0.429 CB 0.938 Z: 13 8.483 1.873 0.261 0.437 0.917 0.583 N 1.207 4 residues pruned to eliminate duplicates Z: 12 12.088 1.777 0.550 0.649 0.909 0.545 CB 1.267 12 residues pruned to eliminate duplicates Z: 9 4.988 1.563 0.257 0.316 1.000 0.750 CB 1.101 Z: 6 2.980 1.423 0.299 0.466 0.800 0.800 CB 0.933 Z: 10 13.747 2.083 0.318 0.810 1.000 0.889 CB 1.274 10 residues pruned to eliminate duplicates Z: 31 18.047 2.236 0.372 0.458 0.767 0.500 CB 1.462 33 residues pruned to eliminate duplicates Z: 15 6.498 1.970 0.043 0.524 0.857 0.500 CB 0.963 13 residues pruned to eliminate duplicates Z: 8 5.363 1.523 0.435 0.522 0.714 0.286 N 1.270 Z: 6 8.044 1.768 0.566 0.728 0.800 0.600 O 1.323 Z: 9 11.381 1.827 0.523 0.861 0.750 0.750 CB 1.417 9 residues pruned to eliminate duplicates 7 1.543 1.687 0.465 0.786 1.000 1.000 CB 0.198 ? Z: 20 14.187 2.020 0.385 0.491 0.842 0.632 N 1.393 20 residues pruned to eliminate duplicates Z: 6 2.698 1.553 0.148 0.553 0.600 0.400 CB 1.072 Z: 7 3.874 1.669 0.476 0.372 0.667 0.500 CB 1.105 Z: 46 26.241 2.119 0.502 0.527 0.867 0.600 CB 1.381 44 residues pruned to eliminate duplicates Z: 14 12.310 1.922 0.475 0.504 0.923 0.538 N 1.299 14 residues pruned to eliminate duplicates Z: 10 3.591 1.788 0.284 0.224 0.778 0.444 CB 0.925 Z: 13 6.266 1.985 0.165 0.585 0.583 0.333 CB 1.235 13 residues pruned to eliminate duplicates Z: 6 3.015 1.754 0.413 0.300 0.600 0.400 CB 1.133 Z: 8 4.590 1.808 0.553 0.405 0.714 0.571 CB 0.956 7 residues pruned to eliminate duplicates Z: 12 10.527 1.860 0.423 0.547 0.818 0.455 N 1.401 12 residues pruned to eliminate duplicates Z: 6 6.352 1.564 0.426 0.641 1.000 0.800 N 1.116 Z: 15 13.770 2.089 0.635 0.844 0.714 0.643 CB 1.123 15 residues pruned to eliminate duplicates Z: 6 4.635 1.967 0.114 0.415 0.800 0.400 CB 1.292 Z: 9 5.877 1.881 0.494 0.374 0.750 0.500 CB 1.127 Z: 22 18.196 1.967 0.432 0.831 0.952 0.619 CB 1.111 16 residues pruned to eliminate duplicates Z: 11 6.873 1.998 0.554 0.741 0.900 0.800 CB 0.627 10 residues pruned to eliminate duplicates Z: 16 7.833 1.886 0.433 0.502 0.667 0.333 CB 1.120 Z: 10 5.151 1.648 0.365 0.467 0.778 0.444 N 1.015 10 residues pruned to eliminate duplicates Z: 15 6.338 1.822 0.219 0.350 0.857 0.571 CB 1.047 15 residues pruned to eliminate duplicates Z: 16 29.399 2.326 0.527 0.913 1.000 0.867 CB 1.512 16 residues pruned to eliminate duplicates Z: 6 3.212 1.777 1.124 0.457 0.600 0.400 CB 0.663 Z: 9 6.813 1.913 0.139 0.670 0.875 0.625 CB 1.080 22 residues pruned to eliminate duplicates Z: 18 22.847 2.191 0.321 0.887 1.000 0.882 CB 1.380 18 residues pruned to eliminate duplicates Z: 10 2.724 1.552 0.165 0.219 0.778 0.556 CB 0.898 10 residues pruned to eliminate duplicates Z: 12 12.461 1.761 0.476 0.770 0.818 0.636 CB 1.391 10 residues pruned to eliminate duplicates Z: 9 9.102 1.895 0.169 0.811 0.875 0.625 CB 1.266 9 residues pruned to eliminate duplicates Z: 11 21.560 2.179 0.865 0.837 1.000 0.600 CB 1.256 11 residues pruned to eliminate duplicates Z: 13 8.776 1.845 0.024 0.554 0.917 0.667 CB 1.388 8 residues pruned to eliminate duplicates Z: 6 4.361 1.884 1.050 0.265 0.600 0.400 CB 1.100 Z: 6 5.366 1.698 0.622 0.493 0.800 0.600 N 1.098 6 1.447 1.292 0.077 0.599 0.800 0.600 CB 0.529 ? Z: 10 10.502 1.695 0.173 0.872 1.000 0.778 CB 1.283 8 residues pruned to eliminate duplicates Z: 11 3.343 1.698 0.028 0.244 0.700 0.300 C 1.162 Z: 6 5.206 1.872 0.916 0.338 0.800 0.400 CB 0.968 Z: 14 5.872 2.047 0.341 0.323 0.615 0.385 CB 1.172 14 residues pruned to eliminate duplicates Z: 6 9.834 1.891 0.419 0.635 1.000 0.600 CB 1.445 7 residues pruned to eliminate duplicates Z: 7 2.622 1.626 -0.238 0.293 0.833 0.500 CA 1.309 7 residues pruned to eliminate duplicates Z: 20 13.324 2.104 0.232 0.398 0.789 0.474 CB 1.664 20 residues pruned to eliminate duplicates Z: 6 3.618 1.530 0.097 0.722 1.000 0.800 CB 0.789 Z: 7 3.690 1.497 0.163 0.486 0.833 0.500 CB 1.052 Z: 11 7.166 1.908 0.077 0.510 1.000 0.500 CB 1.091 11 residues pruned to eliminate duplicates Z: 7 2.298 1.754 0.151 0.496 0.667 0.333 CB 0.700 7 residues pruned to eliminate duplicates Z: 14 6.578 1.585 0.450 0.408 0.769 0.538 N 1.136 9 residues pruned to eliminate duplicates Z: 6 3.159 1.907 0.138 0.436 0.800 0.400 CB 0.869 Z: 12 5.566 1.797 0.111 0.408 0.818 0.455 CB 1.132 11 residues pruned to eliminate duplicates Z: 8 4.817 1.693 0.347 0.345 0.714 0.714 O 1.323 Z: 6 4.950 1.937 0.347 0.544 0.800 0.400 CB 1.015 Z: 7 7.510 2.235 0.089 0.525 0.833 0.667 CB 1.476 7 residues pruned to eliminate duplicates Z: 6 3.163 1.325 0.763 0.422 0.600 0.400 O 1.095 Z: 12 5.646 1.544 0.744 0.397 0.818 0.636 CB 0.862 12 residues pruned to eliminate duplicates Z: 18 8.038 1.868 0.334 0.498 0.765 0.471 CB 1.025 14 residues pruned to eliminate duplicates Z: 7 2.173 1.702 0.389 0.107 0.500 0.333 CB 1.236 7 residues pruned to eliminate duplicates 8 1.454 1.336 0.424 0.404 0.714 0.286 N 0.447 ? Z: 25 10.449 1.863 0.234 0.297 0.833 0.458 CB 1.396 25 residues pruned to eliminate duplicates Z: 8 2.755 1.354 0.307 0.543 1.000 0.571 CB 0.564 5 residues pruned to eliminate duplicates Z: 8 2.590 1.692 0.460 0.376 1.000 0.714 CB 0.452 Z: 6 2.237 1.327 0.192 0.292 0.800 0.800 CB 0.998 Z: 10 2.173 1.647 -0.108 0.187 0.667 0.333 O 1.075 Z: 6 3.210 1.564 0.069 0.490 0.800 0.400 CB 1.084 Z: 11 7.434 1.592 0.660 0.506 0.800 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 10 6.503 1.808 0.665 0.596 0.778 0.444 CB 0.845 10 residues pruned to eliminate duplicates Z: 7 2.384 1.203 0.413 0.403 0.833 0.667 CB 0.761 Z: 6 2.026 1.823 -0.093 0.142 0.600 0.400 O 1.423 Z: 11 8.810 1.885 0.225 0.544 1.000 0.800 CB 1.156 8 residues pruned to eliminate duplicates Z: 7 2.916 1.491 -0.004 0.363 0.833 0.667 N 1.114 Z: 10 11.081 1.743 0.578 0.803 0.889 0.778 N 1.160 10 residues pruned to eliminate duplicates Z: 9 4.106 1.848 0.228 0.291 0.625 0.500 O 1.294 9 residues pruned to eliminate duplicates Z: 11 3.531 1.651 0.118 0.529 0.700 0.400 N 0.840 12 residues pruned to eliminate duplicates Z: 7 5.093 1.803 0.057 0.670 0.833 0.667 CB 1.118 5 residues pruned to eliminate duplicates Z: 8 9.857 1.926 0.270 0.538 1.000 0.571 CB 1.467 Z: 6 3.946 1.566 0.486 0.280 0.800 0.400 CB 1.215 Z: 12 8.354 1.858 0.419 0.454 0.727 0.545 CB 1.376 12 residues pruned to eliminate duplicates Z: 11 6.580 1.686 0.214 0.336 0.900 0.400 CB 1.351 11 residues pruned to eliminate duplicates 6 1.804 1.341 0.468 0.261 0.800 0.600 O 0.674 ? Z: 6 3.948 1.184 0.895 0.429 0.800 0.400 CB 1.059 Z: 6 2.168 1.403 0.123 0.282 0.800 0.400 N 0.985 Z: 8 5.804 1.867 0.387 0.634 0.571 0.286 CB 1.308 Z: 8 2.416 1.511 0.423 0.228 0.571 0.429 CB 1.020 8 residues pruned to eliminate duplicates Z: 8 4.608 1.383 0.429 0.378 1.000 0.571 CB 1.003 Z: 7 4.348 1.677 0.232 0.360 0.833 0.333 CB 1.198 Z: 8 6.120 1.695 0.093 0.638 1.000 0.429 CB 1.098 7 residues pruned to eliminate duplicates Z: 12 3.028 1.691 0.496 0.187 0.636 0.364 CB 0.826 Z: 13 4.772 1.573 0.277 0.391 0.833 0.417 CB 0.923 Z: 7 5.769 1.850 0.512 0.412 0.833 0.667 CB 1.108 Z: 12 6.435 1.731 0.334 0.410 0.818 0.455 CB 1.129 8 residues pruned to eliminate duplicates Z: 6 2.487 1.160 0.328 0.377 1.000 0.600 CB 0.824 Using tripeptides from previous cycle as seeds Z: 8 6.342 1.672 0.322 0.597 0.714 0.571 N 1.384 8 residues pruned to eliminate duplicates Z: 9 5.078 1.617 0.211 0.484 0.750 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 9 6.002 1.593 0.226 0.557 0.875 0.500 CB 1.175 Z: 6 3.159 1.479 0.447 0.438 1.000 0.800 CB 0.703 Z: 6 4.747 1.464 0.404 0.457 1.000 0.800 N 1.078 3 residues pruned to eliminate duplicates Z: 6 6.128 1.653 0.475 0.358 1.000 0.200 CB 1.311 Z: 6 5.951 1.584 0.122 0.655 1.000 0.600 CA 1.297 Z: 6 4.748 1.775 0.400 0.417 0.800 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 7 7.511 2.017 0.208 0.647 0.833 0.667 CB 1.317 14 residues pruned to eliminate duplicates Z: 7 6.266 1.719 0.545 0.338 0.833 0.500 CB 1.379 12 residues pruned to eliminate duplicates Z: 9 9.244 1.702 0.579 0.727 0.875 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 11 8.797 1.849 0.693 0.541 0.700 0.700 CB 1.219 9 residues pruned to eliminate duplicates Z: 10 13.232 1.829 0.486 0.774 0.889 0.778 N 1.432 10 residues pruned to eliminate duplicates Z: 11 12.332 1.838 0.704 0.687 1.000 0.500 CB 1.049 11 residues pruned to eliminate duplicates Z: 9 10.721 1.971 0.502 0.697 0.875 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 9 9.235 1.997 0.368 0.690 0.750 0.375 CB 1.339 9 residues pruned to eliminate duplicates Z: 13 13.914 1.820 0.528 0.696 0.917 0.417 CB 1.318 13 residues pruned to eliminate duplicates Z: 10 15.917 1.864 0.679 0.755 1.000 0.444 N 1.351 11 residues pruned to eliminate duplicates Z: 12 9.163 1.847 0.543 0.638 0.727 0.364 CB 1.172 12 residues pruned to eliminate duplicates Z: 12 9.317 1.744 0.662 0.638 0.818 0.545 CB 1.041 12 residues pruned to eliminate duplicates Z: 10 8.484 1.982 0.023 0.487 1.000 0.556 CB 1.414 10 residues pruned to eliminate duplicates Z: 21 11.605 1.917 0.187 0.466 0.900 0.450 CB 1.313 21 residues pruned to eliminate duplicates Z: 14 7.416 1.975 0.343 0.421 0.692 0.385 CB 1.216 14 residues pruned to eliminate duplicates Z: 15 9.341 1.863 0.400 0.380 0.857 0.286 N 1.269 15 residues pruned to eliminate duplicates Z: 11 9.249 1.944 0.133 0.547 1.000 0.600 N 1.269 11 residues pruned to eliminate duplicates Z: 11 8.424 1.936 0.189 0.489 1.000 0.500 CB 1.170 11 residues pruned to eliminate duplicates Z: 11 6.925 1.952 -0.016 0.435 1.000 0.300 N 1.221 11 residues pruned to eliminate duplicates Z: 10 6.730 1.948 0.158 0.385 1.000 0.444 CB 1.124 10 residues pruned to eliminate duplicates Z: 10 7.826 1.996 0.018 0.469 1.000 0.444 CB 1.325 10 residues pruned to eliminate duplicates Z: 8 7.117 2.118 0.053 0.498 0.857 0.571 CB 1.410 8 residues pruned to eliminate duplicates Z: 8 4.342 1.891 0.301 0.321 0.714 0.286 CB 1.138 8 residues pruned to eliminate duplicates Z: 6 6.295 2.283 0.144 0.404 1.000 0.600 CB 1.192 6 residues pruned to eliminate duplicates Z: 7 8.269 2.294 0.136 0.508 0.833 0.500 CB 1.543 8 residues pruned to eliminate duplicates Z: 10 8.655 1.831 0.482 0.692 1.000 0.556 CB 0.892 10 residues pruned to eliminate duplicates Z: 16 18.445 2.183 0.812 0.688 0.733 0.533 CB 1.381 16 residues pruned to eliminate duplicates Z: 9 6.322 2.016 0.456 0.542 0.750 0.375 CB 0.974 9 residues pruned to eliminate duplicates Z: 9 13.133 2.083 0.633 0.721 1.000 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 11 12.957 1.987 0.225 0.786 1.000 0.700 CB 1.310 11 residues pruned to eliminate duplicates Z: 11 12.976 1.892 0.294 0.874 1.000 0.800 CB 1.220 11 residues pruned to eliminate duplicates Z: 13 9.424 1.842 0.674 0.398 0.833 0.083 CB 1.179 12 residues pruned to eliminate duplicates Z: 11 12.120 1.906 0.411 0.819 1.000 0.800 CB 1.081 13 residues pruned to eliminate duplicates Z: 12 7.574 1.754 0.008 0.812 0.909 0.727 CB 1.083 11 residues pruned to eliminate duplicates Z: 8 5.298 1.695 0.093 0.495 0.857 0.429 N 1.267 Z: 7 3.015 1.776 0.640 0.087 0.667 0.500 O 1.081 7 residues pruned to eliminate duplicates Z: 12 11.022 2.104 0.244 0.429 0.727 0.545 CB 1.880 12 residues pruned to eliminate duplicates Z: 16 9.802 1.959 0.325 0.468 0.733 0.467 CB 1.374 16 residues pruned to eliminate duplicates Z: 29 13.953 2.117 0.030 0.512 0.964 0.643 CB 1.239 29 residues pruned to eliminate duplicates Z: 26 15.704 2.037 0.422 0.496 0.800 0.560 CB 1.361 26 residues pruned to eliminate duplicates Z: 13 19.579 2.235 0.419 0.648 1.000 0.750 CB 1.552 13 residues pruned to eliminate duplicates Z: 14 12.615 2.173 0.351 0.578 0.846 0.615 CB 1.307 14 residues pruned to eliminate duplicates Z: 13 18.560 2.309 0.312 0.687 0.917 0.583 CB 1.626 13 residues pruned to eliminate duplicates Z: 20 24.336 2.083 0.814 0.674 0.947 0.684 CB 1.329 20 residues pruned to eliminate duplicates Z: 19 23.845 2.083 0.775 0.719 0.889 0.722 CB 1.402 19 residues pruned to eliminate duplicates Z: 40 25.877 2.086 0.495 0.575 0.897 0.641 CB 1.376 49 residues pruned to eliminate duplicates Z: 16 24.646 2.197 0.715 0.832 0.933 0.733 CB 1.359 16 residues pruned to eliminate duplicates Z: 9 3.380 1.748 0.311 0.410 0.625 0.500 CB 0.916 9 residues pruned to eliminate duplicates Z: 9 5.718 1.701 0.777 0.481 0.750 0.375 CB 0.909 9 residues pruned to eliminate duplicates Z: 18 18.177 2.007 0.590 0.657 0.824 0.647 N 1.450 18 residues pruned to eliminate duplicates Z: 16 21.742 2.153 0.863 0.694 0.800 0.600 CB 1.465 16 residues pruned to eliminate duplicates Z: 7 6.718 1.836 0.321 0.690 1.000 0.500 CB 0.950 Z: 19 25.652 2.156 0.635 0.838 0.889 0.778 CB 1.442 26 residues pruned to eliminate duplicates Z: 17 11.975 1.956 0.601 0.727 0.750 0.562 CB 1.038 17 residues pruned to eliminate duplicates Z: 27 11.082 1.818 0.259 0.491 0.692 0.423 CB 1.384 27 residues pruned to eliminate duplicates Z: 41 18.420 1.964 0.328 0.461 0.850 0.600 N 1.367 41 residues pruned to eliminate duplicates Z: 13 12.633 1.928 0.729 0.550 0.750 0.667 N 1.390 20 residues pruned to eliminate duplicates Z: 17 27.552 2.303 0.443 0.891 0.938 0.875 CB 1.589 17 residues pruned to eliminate duplicates Z: 17 35.768 2.338 0.628 0.894 1.000 0.875 CB 1.686 17 residues pruned to eliminate duplicates Z: 13 19.766 2.078 0.657 0.857 0.833 0.583 CB 1.466 13 residues pruned to eliminate duplicates Z: 14 23.340 2.194 0.775 0.598 0.846 0.615 CB 1.789 14 residues pruned to eliminate duplicates Z: 17 30.361 2.314 0.560 0.866 1.000 0.812 CB 1.539 17 residues pruned to eliminate duplicates Z: 12 18.477 2.270 0.316 0.701 0.909 0.727 CB 1.709 12 residues pruned to eliminate duplicates Z: 15 18.741 2.051 0.409 0.735 0.929 0.714 CA 1.510 15 residues pruned to eliminate duplicates Z: 15 25.384 2.294 0.694 0.623 0.929 0.643 N 1.673 15 residues pruned to eliminate duplicates Z: 13 21.465 2.258 0.638 0.675 0.833 0.667 CB 1.710 13 residues pruned to eliminate duplicates Z: 13 8.482 2.051 0.550 0.366 0.667 0.333 CB 1.333 13 residues pruned to eliminate duplicates Z: 12 21.977 2.260 0.654 0.681 0.909 0.636 CB 1.651 12 residues pruned to eliminate duplicates Z: 13 17.958 2.217 0.618 0.711 0.833 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 13 18.821 2.236 0.655 0.708 0.833 0.750 CB 1.458 13 residues pruned to eliminate duplicates Z: 13 21.008 2.093 0.531 0.782 1.000 0.750 N 1.476 13 residues pruned to eliminate duplicates Z: 19 13.855 2.339 0.110 0.414 0.889 0.444 CB 1.549 19 residues pruned to eliminate duplicates Z: 36 19.865 2.139 0.316 0.460 0.857 0.457 CB 1.450 36 residues pruned to eliminate duplicates Z: 11 5.665 1.958 0.062 0.204 1.000 0.700 CB 1.223 11 residues pruned to eliminate duplicates Z: 29 14.833 2.271 0.068 0.435 0.893 0.429 CB 1.384 29 residues pruned to eliminate duplicates Z: 21 11.313 2.278 0.116 0.345 0.800 0.400 CB 1.471 21 residues pruned to eliminate duplicates Z: 34 19.466 2.194 0.374 0.492 0.818 0.697 CB 1.384 34 residues pruned to eliminate duplicates Z: 32 12.022 2.108 0.227 0.335 0.774 0.355 CB 1.292 32 residues pruned to eliminate duplicates Z: 27 9.687 2.188 0.063 0.327 0.769 0.385 CB 1.284 27 residues pruned to eliminate duplicates Z: 19 11.656 2.315 0.041 0.415 0.889 0.611 CB 1.402 19 residues pruned to eliminate duplicates Z: 30 12.406 2.126 0.277 0.373 0.793 0.483 CB 1.225 30 residues pruned to eliminate duplicates Z: 17 12.497 2.340 0.279 0.396 0.812 0.375 CB 1.433 17 residues pruned to eliminate duplicates Z: 25 17.803 2.271 0.186 0.523 0.917 0.667 CB 1.440 25 residues pruned to eliminate duplicates Z: 32 17.181 2.184 0.320 0.489 0.871 0.484 CB 1.243 32 residues pruned to eliminate duplicates Z: 27 15.656 2.240 0.335 0.420 0.769 0.423 CB 1.450 27 residues pruned to eliminate duplicates Z: 30 23.754 2.295 0.268 0.572 0.931 0.621 CB 1.519 44 residues pruned to eliminate duplicates Z: 7 3.591 1.760 0.255 0.271 0.667 0.500 CA 1.291 7 residues pruned to eliminate duplicates Z: 22 13.182 2.229 0.330 0.351 0.714 0.476 CB 1.596 22 residues pruned to eliminate duplicates Z: 19 15.246 2.445 0.108 0.385 0.944 0.611 CB 1.587 19 residues pruned to eliminate duplicates Z: 38 24.428 2.203 0.243 0.553 0.919 0.622 CB 1.515 38 residues pruned to eliminate duplicates Z: 31 21.797 2.275 0.061 0.643 0.967 0.733 CB 1.492 31 residues pruned to eliminate duplicates Z: 31 21.483 2.212 0.273 0.495 0.900 0.533 CB 1.556 31 residues pruned to eliminate duplicates Z: 27 20.191 2.329 0.118 0.570 0.923 0.615 CB 1.539 27 residues pruned to eliminate duplicates Z: 29 26.495 2.352 0.364 0.631 0.857 0.714 CB 1.611 29 residues pruned to eliminate duplicates Z: 31 23.304 2.325 0.262 0.541 0.867 0.633 CB 1.607 31 residues pruned to eliminate duplicates Z: 37 24.919 2.243 0.304 0.567 0.917 0.556 CB 1.452 37 residues pruned to eliminate duplicates Z: 32 21.339 2.293 0.400 0.491 0.839 0.387 CB 1.436 32 residues pruned to eliminate duplicates Z: 34 24.477 2.200 0.388 0.567 0.879 0.576 CB 1.488 34 residues pruned to eliminate duplicates Z: 29 19.921 2.223 0.331 0.500 0.857 0.571 CB 1.483 29 residues pruned to eliminate duplicates Z: 35 24.917 2.335 0.143 0.636 0.941 0.735 CB 1.498 35 residues pruned to eliminate duplicates Z: 32 20.636 2.243 0.229 0.551 0.839 0.548 CB 1.525 32 residues pruned to eliminate duplicates Z: 37 25.492 2.231 0.493 0.564 0.806 0.556 CB 1.488 37 residues pruned to eliminate duplicates Z: 19 29.746 2.257 0.501 0.797 0.944 0.833 CB 1.689 23 residues pruned to eliminate duplicates Z: 21 27.043 2.108 0.504 0.868 0.950 0.800 CB 1.467 21 residues pruned to eliminate duplicates Z: 17 14.694 1.973 0.674 0.676 0.875 0.500 CB 1.081 14 residues pruned to eliminate duplicates Z: 19 15.530 1.889 0.588 0.748 0.833 0.611 CB 1.174 16 residues pruned to eliminate duplicates Z: 24 23.441 1.995 0.360 0.849 0.913 0.609 CB 1.463 25 residues pruned to eliminate duplicates Z: 21 23.734 2.165 0.436 0.854 0.900 0.650 CB 1.401 21 residues pruned to eliminate duplicates Z: 22 20.780 2.056 0.501 0.646 0.857 0.667 CB 1.496 22 residues pruned to eliminate duplicates Z: 11 6.896 1.630 0.524 0.383 0.900 0.500 CB 1.104 Z: 6 7.302 1.602 0.646 0.642 1.000 1.000 O 1.085 6 residues pruned to eliminate duplicates Z: 6 2.938 1.500 0.303 0.304 1.000 0.600 O 0.836 Z: 9 11.431 2.066 0.286 0.677 0.875 0.500 CB 1.477 15 residues pruned to eliminate duplicates Z: 7 7.589 1.911 0.352 0.423 1.000 0.667 CB 1.299 7 residues pruned to eliminate duplicates Z: 10 9.651 1.966 0.366 0.639 0.778 0.556 CB 1.351 11 residues pruned to eliminate duplicates Z: 8 11.296 1.884 0.601 0.878 0.857 0.714 CB 1.198 8 residues pruned to eliminate duplicates Z: 8 14.716 2.117 0.286 0.714 1.000 0.714 CB 1.682 9 residues pruned to eliminate duplicates Z: 10 10.312 1.660 0.491 0.680 0.889 0.778 O 1.324 10 residues pruned to eliminate duplicates Z: 8 12.828 2.106 0.160 0.722 1.000 0.857 CB 1.624 8 residues pruned to eliminate duplicates Z: 10 10.704 1.894 0.462 0.551 0.889 0.778 N 1.379 10 residues pruned to eliminate duplicates Z: 10 11.280 1.893 0.467 0.553 1.000 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 8 11.916 1.950 0.517 0.551 1.000 0.857 N 1.448 8 residues pruned to eliminate duplicates Z: 9 13.420 2.049 0.619 0.527 0.875 0.625 CB 1.591 9 residues pruned to eliminate duplicates Z: 9 12.327 2.048 0.471 0.803 0.875 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 14.727 2.025 0.476 0.776 1.000 0.500 CB 1.365 9 residues pruned to eliminate duplicates Z: 9 14.612 1.923 0.893 0.783 0.875 0.750 CB 1.264 9 residues pruned to eliminate duplicates Z: 10 10.757 1.752 0.752 0.597 0.778 0.444 N 1.369 10 residues pruned to eliminate duplicates Z: 11 5.892 1.738 0.365 0.486 0.800 0.600 CB 0.995 11 residues pruned to eliminate duplicates Z: 46 23.120 2.104 0.507 0.481 0.822 0.489 CB 1.348 46 residues pruned to eliminate duplicates Z: 48 30.363 2.170 0.439 0.617 0.894 0.596 CB 1.420 58 residues pruned to eliminate duplicates Z: 10 19.398 1.938 1.051 0.819 1.000 1.000 CB 1.233 11 residues pruned to eliminate duplicates Z: 8 14.084 2.006 0.523 0.800 0.857 0.571 N 1.563 8 residues pruned to eliminate duplicates Z: 10 17.552 1.969 0.894 0.817 0.889 0.556 N 1.340 10 residues pruned to eliminate duplicates Z: 12 16.464 2.004 0.754 0.690 1.000 0.636 CB 1.186 12 residues pruned to eliminate duplicates Z: 30 16.016 1.952 0.677 0.448 0.793 0.345 CB 1.209 30 residues pruned to eliminate duplicates Z: 13 10.988 1.969 0.638 0.538 0.750 0.417 CB 1.264 13 residues pruned to eliminate duplicates 262 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 9 D: 8 E: 7 F: 12 G: 7 H: 9 I: 6 J: 6 K: 10 L: 12 M: 7 N: 12 O: 42 P: 17 Q: 11 R: 9 S: 9 T: 45 U: 7 CC for partial structure against native data = 16.03 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.590, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.708, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.661, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3483 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 651 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 23.148 2.100 0.359 0.855 1.000 0.700 CB 1.338 B: 19 23.433 2.090 0.381 0.828 0.944 0.833 CB 1.525 19 residues pruned to eliminate duplicates C: 16 18.426 2.243 0.132 0.885 1.000 0.800 CB 1.353 16 residues pruned to eliminate duplicates D: 12 11.797 2.278 0.615 0.825 1.000 0.909 CB 0.730 E: 12 10.951 1.880 0.164 0.616 1.000 0.545 CB 1.351 F: 13 17.339 1.982 0.645 0.827 0.917 0.583 CB 1.262 G: 7 3.228 2.216 -0.263 0.451 0.833 0.333 CB 1.018 H: 20 28.789 2.076 0.650 0.850 1.000 0.789 CB 1.428 I: 9 9.224 1.869 -0.097 0.873 1.000 1.000 CB 1.408 J: 17 27.033 2.219 0.737 0.854 1.000 0.750 CB 1.294 17 residues pruned to eliminate duplicates K: 10 9.979 1.764 0.080 0.897 1.000 0.778 CB 1.250 L: 17 26.144 2.206 0.622 0.838 0.938 0.875 CB 1.456 17 residues pruned to eliminate duplicates M: 7 14.748 2.107 0.266 0.869 1.000 1.000 CB 1.649 N: 7 11.058 2.042 0.362 0.823 0.833 0.667 CB 1.472 O: 18 26.043 2.130 0.434 0.868 1.000 0.765 CB 1.511 18 residues pruned to eliminate duplicates P: 14 10.676 2.372 0.162 0.278 0.923 0.385 CB 1.496 Q: 10 11.898 1.822 0.379 0.868 1.000 0.778 CB 1.153 8 residues pruned to eliminate duplicates R: 10 3.588 1.954 -0.049 0.329 0.778 0.333 CB 0.998 S: 11 7.859 2.024 0.270 0.838 0.900 0.800 CB 0.803 T: 10 12.190 1.852 0.369 0.859 1.000 0.778 N 1.179 10 residues pruned to eliminate duplicates U: 17 28.013 2.266 0.397 0.891 1.000 0.938 CB 1.591 17 residues pruned to eliminate duplicates V: 22 11.521 2.078 0.173 0.353 0.857 0.524 CB 1.411 W: 17 24.477 2.258 0.259 0.885 1.000 0.875 CB 1.554 17 residues pruned to eliminate duplicates X: 8 4.243 1.778 0.159 0.310 1.000 0.429 CB 0.960 Y: 10 6.765 1.773 0.304 0.505 0.889 0.444 CB 1.092 Z: 10 10.072 1.897 0.523 0.463 0.889 0.556 CB 1.359 10 residues pruned to eliminate duplicates Z: 22 13.498 2.206 0.277 0.343 0.952 0.476 CB 1.303 14 residues pruned to eliminate duplicates Z: 18 28.360 2.250 0.535 0.831 0.941 0.765 CB 1.590 18 residues pruned to eliminate duplicates Z: 20 22.852 2.175 0.174 0.905 1.000 0.842 CB 1.461 20 residues pruned to eliminate duplicates Z: 8 14.458 2.006 0.520 0.776 1.000 0.857 CB 1.404 9 residues pruned to eliminate duplicates Z: 8 6.062 1.752 0.303 0.526 0.714 0.286 CB 1.370 7 residues pruned to eliminate duplicates Z: 7 8.555 1.603 0.514 0.547 1.000 0.667 CB 1.374 Z: 17 33.658 2.260 0.746 0.885 1.000 0.875 CB 1.539 20 residues pruned to eliminate duplicates Z: 18 21.874 2.172 0.369 0.898 1.000 0.765 CB 1.277 18 residues pruned to eliminate duplicates Z: 10 8.486 1.927 0.223 0.791 0.778 0.667 CB 1.195 7 residues pruned to eliminate duplicates Z: 9 12.148 1.976 0.293 0.879 1.000 0.875 CB 1.219 9 residues pruned to eliminate duplicates Z: 19 28.454 2.133 0.691 0.836 0.944 0.722 CB 1.473 19 residues pruned to eliminate duplicates Z: 26 12.692 2.095 0.206 0.339 0.840 0.440 CB 1.425 25 residues pruned to eliminate duplicates Z: 12 7.582 2.169 0.148 0.559 0.727 0.636 CB 1.192 Z: 12 10.689 1.900 0.568 0.849 1.000 0.818 CB 0.802 11 residues pruned to eliminate duplicates Z: 19 24.432 2.192 0.316 0.854 0.944 0.667 CB 1.562 19 residues pruned to eliminate duplicates Z: 18 32.135 2.245 0.435 0.864 0.941 0.706 CB 1.885 21 residues pruned to eliminate duplicates Z: 10 14.681 2.443 0.128 0.669 0.889 0.778 CB 1.708 10 residues pruned to eliminate duplicates Z: 9 10.256 1.997 0.234 0.508 1.000 0.750 CB 1.460 7 residues pruned to eliminate duplicates Z: 12 7.299 1.972 0.550 0.852 1.000 0.727 CB 0.533 Z: 6 6.069 2.096 0.148 0.794 0.800 0.800 CB 1.090 6 residues pruned to eliminate duplicates Z: 6 8.168 1.832 0.386 0.697 0.800 0.600 CA 1.501 Z: 8 10.397 1.985 0.342 0.501 1.000 0.571 CB 1.474 6 residues pruned to eliminate duplicates Z: 6 8.014 2.103 0.180 0.692 0.800 0.600 CB 1.515 Z: 25 8.835 2.071 0.003 0.355 0.833 0.500 CB 1.218 25 residues pruned to eliminate duplicates Z: 18 27.046 2.237 0.633 0.859 0.941 0.824 CB 1.403 18 residues pruned to eliminate duplicates Z: 6 4.883 2.204 -0.119 0.671 0.800 0.600 CB 1.200 Z: 8 7.594 1.867 0.144 0.511 1.000 0.571 CB 1.330 Z: 11 8.824 2.056 0.076 0.760 0.900 0.700 CB 1.113 6 residues pruned to eliminate duplicates Z: 8 7.495 1.693 0.572 0.577 0.857 0.429 CB 1.154 Z: 8 6.998 1.824 0.860 0.545 0.857 0.714 CB 0.871 Z: 18 31.581 2.244 0.630 0.831 0.882 0.824 N 1.783 18 residues pruned to eliminate duplicates Z: 7 9.393 1.849 0.344 0.493 1.000 0.833 N 1.555 7 residues pruned to eliminate duplicates Z: 10 11.035 2.276 0.260 0.484 0.889 0.556 CB 1.467 10 residues pruned to eliminate duplicates Z: 17 22.794 2.086 0.537 0.861 0.875 0.812 CB 1.492 17 residues pruned to eliminate duplicates Z: 7 2.488 1.726 0.593 0.783 1.000 0.667 CB 0.288 Z: 10 10.215 1.658 1.195 0.750 0.889 0.667 CB 0.842 10 residues pruned to eliminate duplicates Z: 8 13.832 2.122 0.407 0.823 1.000 0.714 N 1.324 10 residues pruned to eliminate duplicates Z: 11 21.903 2.215 0.418 0.781 1.000 1.000 O 1.722 11 residues pruned to eliminate duplicates Z: 6 2.826 1.711 0.436 0.363 0.600 0.600 CB 0.993 Z: 13 19.818 2.079 0.763 0.812 1.000 0.667 CB 1.190 12 residues pruned to eliminate duplicates 7 0.781 1.817 0.098 0.866 1.000 0.667 CB 0.117 ? Z: 10 12.891 1.998 0.646 0.579 1.000 0.667 CB 1.211 6 residues pruned to eliminate duplicates Z: 7 4.129 1.740 0.096 0.444 0.833 0.333 N 1.123 Z: 6 2.758 1.657 0.371 0.538 0.600 0.400 CB 0.872 6 residues pruned to eliminate duplicates Z: 7 4.641 1.624 1.060 0.214 0.667 0.167 O 1.191 Z: 6 6.118 1.787 0.558 0.652 1.000 0.800 CB 0.853 Z: 6 13.480 1.936 0.611 0.857 1.000 1.000 CB 1.425 5 residues pruned to eliminate duplicates Z: 6 7.922 1.978 0.498 0.400 1.000 0.800 N 1.328 Z: 10 11.310 1.903 0.517 0.715 0.889 0.667 N 1.208 10 residues pruned to eliminate duplicates Z: 7 3.513 1.965 0.165 0.384 0.667 0.500 CB 1.063 Z: 6 2.405 1.997 -0.334 0.567 0.600 0.600 CB 1.263 8 residues pruned to eliminate duplicates Z: 6 2.179 1.391 0.228 0.448 0.800 0.400 O 0.752 Z: 6 4.513 1.654 0.353 0.447 0.800 0.600 CB 1.191 Z: 8 4.400 1.542 0.429 0.409 0.857 0.571 CB 0.969 Z: 6 2.870 1.474 0.167 0.687 1.000 0.600 CB 0.629 Z: 16 15.768 2.078 0.440 0.489 0.933 0.533 CB 1.474 19 residues pruned to eliminate duplicates Z: 6 6.630 1.795 0.389 0.472 1.000 1.000 CA 1.224 6 residues pruned to eliminate duplicates Z: 6 2.750 1.555 0.471 0.321 0.600 0.400 CA 1.091 Z: 7 2.567 1.746 -0.088 0.319 0.667 0.500 CB 1.205 Z: 10 10.849 1.990 0.209 0.691 0.889 0.667 CB 1.420 10 residues pruned to eliminate duplicates Z: 6 2.003 1.391 0.607 0.100 0.800 0.400 N 0.835 Z: 8 7.473 1.611 0.456 0.557 0.857 0.571 O 1.329 Z: 17 8.551 1.939 0.213 0.308 0.812 0.438 CB 1.385 17 residues pruned to eliminate duplicates Z: 6 3.354 1.816 0.150 0.629 0.800 0.800 CB 0.795 Z: 11 9.005 1.588 0.453 0.666 1.000 0.700 CB 1.059 Z: 9 4.845 1.734 0.548 0.363 0.875 0.500 CB 0.845 Z: 10 12.336 1.879 0.412 0.851 1.000 1.000 CB 1.147 9 residues pruned to eliminate duplicates Z: 6 2.280 1.579 -0.220 0.325 0.800 0.400 O 1.255 Z: 17 5.088 1.485 0.310 0.403 0.688 0.250 CB 1.053 Z: 9 14.593 1.968 0.507 0.828 1.000 0.500 CB 1.310 8 residues pruned to eliminate duplicates Z: 6 3.188 2.052 -0.220 0.707 0.800 0.600 CB 0.923 6 residues pruned to eliminate duplicates Z: 10 5.646 1.655 0.291 0.395 0.889 0.444 N 1.107 Z: 7 3.441 1.585 0.392 0.405 0.833 0.667 CB 0.844 5 residues pruned to eliminate duplicates Z: 9 14.546 1.784 0.708 0.840 0.875 0.375 O 1.439 8 residues pruned to eliminate duplicates Z: 15 9.309 2.076 0.249 0.429 0.857 0.500 CB 1.204 15 residues pruned to eliminate duplicates Z: 6 3.654 2.077 -0.061 0.820 1.000 0.600 CB 0.635 6 residues pruned to eliminate duplicates Z: 10 5.691 1.680 0.448 0.624 0.778 0.556 N 0.893 Z: 10 6.518 1.763 0.578 0.332 0.667 0.333 CB 1.408 Z: 6 3.200 1.651 -0.149 0.483 0.800 0.400 N 1.295 6 residues pruned to eliminate duplicates Z: 14 12.666 1.547 0.691 0.835 0.923 0.615 CB 1.090 10 residues pruned to eliminate duplicates Z: 9 4.456 1.617 0.166 0.415 1.000 0.500 O 0.914 7 residues pruned to eliminate duplicates Z: 8 4.981 2.071 0.222 0.362 0.714 0.571 CB 1.209 8 residues pruned to eliminate duplicates Z: 19 10.867 1.962 0.167 0.359 0.889 0.500 CB 1.465 19 residues pruned to eliminate duplicates Z: 11 11.306 2.047 0.367 0.538 1.000 0.600 CB 1.231 12 residues pruned to eliminate duplicates Z: 7 3.318 2.106 0.141 0.599 0.833 0.833 CB 0.616 Z: 14 8.461 1.968 0.291 0.285 0.846 0.615 CA 1.390 18 residues pruned to eliminate duplicates Z: 9 9.216 1.979 0.281 0.500 1.000 0.500 CB 1.285 9 residues pruned to eliminate duplicates Z: 11 12.400 1.760 0.440 0.796 1.000 0.800 CB 1.194 11 residues pruned to eliminate duplicates Z: 6 5.335 1.887 0.177 0.555 0.800 0.800 CB 1.273 6 residues pruned to eliminate duplicates Z: 6 3.508 1.528 0.667 0.374 0.800 0.400 N 0.881 Z: 10 10.207 1.814 0.275 0.800 1.000 0.556 CB 1.132 Z: 10 5.541 1.720 0.588 0.285 0.667 0.222 N 1.291 Z: 10 4.859 1.742 0.635 0.498 0.667 0.444 CB 0.855 7 residues pruned to eliminate duplicates Z: 14 11.619 2.071 0.167 0.430 1.000 0.615 CB 1.435 14 residues pruned to eliminate duplicates Z: 8 4.884 1.620 0.466 0.734 1.000 0.714 CB 0.630 8 residues pruned to eliminate duplicates 6 1.297 1.493 0.150 0.299 0.800 0.600 CB 0.528 ? Z: 12 8.386 1.746 0.477 0.455 0.818 0.364 CB 1.255 12 residues pruned to eliminate duplicates Z: 7 4.586 1.667 0.151 0.486 1.000 0.500 CB 0.990 7 residues pruned to eliminate duplicates Z: 30 17.596 2.203 0.248 0.421 0.862 0.483 CB 1.496 30 residues pruned to eliminate duplicates Z: 7 5.755 1.411 0.323 0.595 1.000 0.667 O 1.149 Z: 6 2.325 1.360 0.109 0.432 0.800 0.800 CB 0.925 Z: 7 5.727 1.579 0.278 0.664 0.833 0.333 CB 1.194 Z: 7 16.316 1.987 1.443 0.827 0.833 0.667 CB 1.241 9 residues pruned to eliminate duplicates Z: 15 7.209 1.897 0.412 0.328 0.714 0.429 CB 1.217 23 residues pruned to eliminate duplicates Z: 7 4.392 1.412 0.293 0.600 0.833 0.667 CB 1.072 7 residues pruned to eliminate duplicates Z: 8 6.470 1.938 0.257 0.442 0.857 0.714 O 1.243 6 residues pruned to eliminate duplicates 8 1.055 1.168 0.865 0.207 0.714 0.286 CB 0.362 ? Z: 9 12.306 2.104 0.445 0.532 1.000 0.625 CB 1.386 9 residues pruned to eliminate duplicates Z: 8 7.639 1.706 0.593 0.437 0.857 0.429 N 1.323 8 residues pruned to eliminate duplicates 6 1.480 1.330 0.263 0.371 0.600 0.600 CB 0.754 ? Z: 6 4.159 1.309 0.672 0.611 1.000 0.600 CB 0.765 Z: 6 11.515 1.981 0.268 0.850 1.000 1.000 O 1.519 Z: 6 2.833 1.479 0.438 0.248 0.800 0.400 CB 0.996 Z: 6 7.355 1.375 1.416 0.617 1.000 0.800 CB 0.886 Z: 13 6.619 1.711 0.507 0.350 0.833 0.583 CB 1.046 13 residues pruned to eliminate duplicates Z: 6 3.955 1.852 0.005 0.472 0.800 0.600 N 1.221 Z: 6 6.087 1.473 0.335 0.717 1.000 1.000 CB 1.138 Z: 8 3.726 1.564 0.010 0.537 0.857 0.714 CB 1.003 5 residues pruned to eliminate duplicates Z: 9 4.386 2.011 0.124 0.515 0.750 0.625 CB 0.901 9 residues pruned to eliminate duplicates Z: 7 2.222 1.473 0.956 0.304 0.500 0.333 CB 0.783 Z: 11 6.683 1.644 0.474 0.532 0.800 0.600 CB 1.057 6 1.928 1.142 0.094 0.457 1.000 0.400 N 0.721 ? Z: 6 6.654 2.181 0.268 0.488 0.800 0.600 N 1.361 Z: 13 3.659 1.241 0.664 0.282 0.667 0.167 O 0.982 Z: 8 4.646 1.622 0.366 0.401 1.000 0.286 CB 0.880 Z: 6 4.766 1.716 0.229 0.801 1.000 0.800 CB 0.777 Z: 14 8.766 1.918 0.070 0.492 0.923 0.538 CB 1.294 14 residues pruned to eliminate duplicates Z: 9 5.423 1.871 0.084 0.376 0.875 0.625 CB 1.233 Z: 9 4.187 1.503 1.001 0.299 0.625 0.375 CA 0.985 Z: 11 5.708 1.927 0.533 0.732 0.900 0.600 CB 0.551 Z: 6 2.357 1.449 0.181 0.492 0.800 0.600 O 0.777 Z: 6 3.631 1.539 0.002 0.756 0.800 0.400 O 1.047 Z: 11 6.503 1.694 0.306 0.529 0.800 0.600 CB 1.129 Z: 6 2.406 1.378 0.570 0.300 0.600 0.600 N 1.037 Z: 6 4.911 1.463 0.768 0.345 1.000 0.600 CB 1.005 Z: 6 2.531 1.228 0.599 0.297 0.800 0.400 O 0.904 Z: 6 2.443 1.284 0.127 0.438 0.800 0.600 CA 1.006 Z: 7 6.253 1.556 0.433 0.554 0.833 0.833 CB 1.302 Z: 7 4.578 1.888 0.271 0.319 0.833 0.500 CB 1.142 Z: 6 2.160 1.336 0.156 0.406 0.800 0.600 O 0.864 Z: 8 7.825 2.014 0.149 0.544 1.000 0.571 CB 1.224 Z: 11 12.777 2.183 0.321 0.487 1.000 0.700 CB 1.419 11 residues pruned to eliminate duplicates Z: 8 8.614 1.883 0.034 0.818 1.000 0.714 CB 1.268 Using tripeptides from previous cycle as seeds Z: 6 6.989 1.874 0.342 0.449 1.000 0.600 CB 1.310 6 residues pruned to eliminate duplicates Z: 7 9.707 1.868 0.383 0.491 1.000 0.500 O 1.548 7 residues pruned to eliminate duplicates Z: 8 4.862 1.679 0.163 0.343 0.857 0.429 CB 1.303 8 residues pruned to eliminate duplicates Z: 11 7.829 1.645 0.309 0.399 1.000 0.500 CB 1.279 9 residues pruned to eliminate duplicates Z: 7 6.463 1.627 0.476 0.361 1.000 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 13 9.576 1.815 0.418 0.581 0.833 0.500 CB 1.192 13 residues pruned to eliminate duplicates Z: 9 12.985 2.122 0.385 0.583 1.000 0.750 CB 1.442 11 residues pruned to eliminate duplicates Z: 6 4.803 1.382 0.935 0.294 1.000 0.200 N 1.012 5 residues pruned to eliminate duplicates Z: 6 3.204 1.685 0.081 0.293 0.800 0.600 CA 1.241 Z: 8 5.917 1.823 0.200 0.436 0.857 0.714 N 1.275 7 residues pruned to eliminate duplicates Z: 9 5.449 1.597 0.275 0.538 0.750 0.500 CB 1.215 9 residues pruned to eliminate duplicates Z: 13 8.616 1.983 0.090 0.437 0.917 0.500 CB 1.339 13 residues pruned to eliminate duplicates Z: 7 7.532 1.944 0.508 0.449 0.833 0.833 CB 1.327 7 residues pruned to eliminate duplicates Z: 11 10.027 2.129 0.153 0.478 1.000 0.700 CB 1.321 11 residues pruned to eliminate duplicates Z: 6 3.277 1.434 0.890 0.385 1.000 0.600 CB 0.611 Z: 6 3.186 1.505 0.827 0.251 1.000 0.400 CB 0.690 6 residues pruned to eliminate duplicates Z: 7 3.279 1.669 0.288 0.231 0.833 0.667 CB 1.023 5 residues pruned to eliminate duplicates 6 1.617 1.557 -0.127 0.380 1.000 0.200 CB 0.605 ? Z: 7 2.664 1.360 0.398 0.318 0.833 0.333 N 0.839 Z: 11 15.502 1.877 0.304 0.762 1.000 0.600 CB 1.586 9 residues pruned to eliminate duplicates Z: 9 12.166 2.136 0.248 0.761 1.000 0.750 CB 1.280 9 residues pruned to eliminate duplicates Z: 26 18.242 1.924 0.868 0.538 0.800 0.440 CB 1.222 28 residues pruned to eliminate duplicates Z: 8 8.732 1.924 0.443 0.684 0.714 0.429 N 1.405 8 residues pruned to eliminate duplicates Z: 12 10.282 1.942 0.396 0.535 0.909 0.545 CB 1.215 12 residues pruned to eliminate duplicates Z: 10 11.694 2.066 0.487 0.628 0.889 0.556 CB 1.265 10 residues pruned to eliminate duplicates Z: 7 8.709 1.938 0.700 0.672 1.000 0.333 CB 0.921 7 residues pruned to eliminate duplicates Z: 13 14.526 1.930 0.914 0.501 0.917 0.250 CB 1.237 12 residues pruned to eliminate duplicates Z: 10 11.269 1.996 0.733 0.633 0.889 0.556 CB 1.079 10 residues pruned to eliminate duplicates Z: 7 4.645 1.761 0.595 0.481 0.667 0.167 CB 1.032 7 residues pruned to eliminate duplicates Z: 6 5.589 2.140 0.049 0.241 1.000 0.600 CA 1.501 5 residues pruned to eliminate duplicates Z: 7 4.697 2.249 0.152 0.379 0.667 0.333 CB 1.264 7 residues pruned to eliminate duplicates Z: 8 5.942 2.071 0.128 0.301 0.714 0.143 CB 1.680 10 residues pruned to eliminate duplicates Z: 9 10.072 2.192 0.202 0.783 0.875 0.750 CB 1.204 19 residues pruned to eliminate duplicates Z: 10 8.818 2.156 -0.028 0.723 0.889 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 10 11.327 1.985 0.350 0.764 1.000 0.444 CB 1.115 9 residues pruned to eliminate duplicates Z: 9 12.769 2.173 0.238 0.781 1.000 0.500 CB 1.311 10 residues pruned to eliminate duplicates Z: 10 13.379 2.136 0.209 0.845 1.000 0.778 CB 1.284 9 residues pruned to eliminate duplicates Z: 7 11.007 2.339 0.380 0.836 0.833 0.833 CB 1.251 7 residues pruned to eliminate duplicates Z: 7 8.994 2.330 0.273 0.816 0.833 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 11 11.817 2.005 0.233 0.749 0.900 0.500 CB 1.344 11 residues pruned to eliminate duplicates Z: 9 11.558 2.040 0.169 0.831 1.000 0.625 CB 1.288 8 residues pruned to eliminate duplicates Z: 6 6.452 1.665 0.360 0.488 1.000 1.000 CB 1.289 Z: 6 2.215 1.490 -0.158 0.452 1.000 0.800 N 0.829 6 residues pruned to eliminate duplicates Z: 16 11.547 2.122 0.292 0.462 0.933 0.667 CB 1.211 16 residues pruned to eliminate duplicates Z: 15 10.865 2.152 0.047 0.477 0.929 0.643 CB 1.421 15 residues pruned to eliminate duplicates Z: 31 13.389 1.981 0.314 0.382 0.867 0.700 CB 1.228 36 residues pruned to eliminate duplicates Z: 6 3.578 1.934 0.184 0.357 1.000 0.400 CA 0.815 Z: 11 12.392 2.227 0.072 0.588 1.000 0.700 CB 1.508 11 residues pruned to eliminate duplicates Z: 24 13.112 2.129 0.118 0.427 0.913 0.565 CB 1.357 30 residues pruned to eliminate duplicates Z: 8 13.553 2.202 0.594 0.793 0.857 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 19 15.360 2.182 0.179 0.612 0.889 0.667 CB 1.424 19 residues pruned to eliminate duplicates Z: 21 14.696 2.055 0.373 0.559 0.950 0.700 CB 1.158 21 residues pruned to eliminate duplicates Z: 28 17.451 2.176 0.219 0.490 0.926 0.593 CB 1.381 28 residues pruned to eliminate duplicates Z: 22 14.656 2.141 0.267 0.500 0.905 0.667 CB 1.303 22 residues pruned to eliminate duplicates Z: 32 16.076 2.098 0.173 0.513 0.903 0.548 CB 1.282 32 residues pruned to eliminate duplicates Z: 22 15.557 2.078 0.344 0.546 0.762 0.429 CB 1.525 22 residues pruned to eliminate duplicates Z: 27 14.664 1.959 0.456 0.489 0.808 0.462 CB 1.263 27 residues pruned to eliminate duplicates Z: 12 11.208 1.909 0.428 0.787 0.909 0.818 CB 1.059 23 residues pruned to eliminate duplicates Z: 13 19.729 2.120 0.680 0.863 0.917 0.750 CB 1.280 13 residues pruned to eliminate duplicates Z: 17 12.801 1.957 0.808 0.725 0.812 0.562 CB 0.909 17 residues pruned to eliminate duplicates Z: 15 11.782 1.869 0.868 0.557 0.786 0.429 CB 1.086 15 residues pruned to eliminate duplicates Z: 35 22.128 2.064 0.551 0.597 0.882 0.559 CB 1.225 36 residues pruned to eliminate duplicates Z: 21 17.058 2.005 0.434 0.878 0.900 0.800 CB 1.069 21 residues pruned to eliminate duplicates Z: 8 5.585 1.799 0.217 0.587 0.857 0.571 CB 1.035 6 residues pruned to eliminate duplicates Z: 17 11.374 1.592 0.691 0.680 0.875 0.375 CB 1.023 25 residues pruned to eliminate duplicates Z: 16 13.380 1.704 0.825 0.585 0.867 0.533 CB 1.181 16 residues pruned to eliminate duplicates Z: 7 3.311 1.439 0.404 0.341 0.833 0.500 CB 0.954 Z: 17 31.426 2.290 0.538 0.885 1.000 0.938 CB 1.610 17 residues pruned to eliminate duplicates Z: 17 33.817 2.304 0.582 0.906 1.000 0.875 CB 1.650 17 residues pruned to eliminate duplicates Z: 19 26.709 2.116 0.615 0.826 0.944 0.778 CB 1.471 19 residues pruned to eliminate duplicates Z: 14 24.890 2.175 0.655 0.701 1.000 0.692 CB 1.596 14 residues pruned to eliminate duplicates Z: 17 33.575 2.296 0.712 0.857 0.938 0.875 CB 1.679 17 residues pruned to eliminate duplicates Z: 17 35.591 2.295 0.684 0.895 1.000 0.812 CB 1.650 17 residues pruned to eliminate duplicates Z: 18 27.314 2.228 0.664 0.850 0.941 0.824 CB 1.405 18 residues pruned to eliminate duplicates Z: 18 30.381 2.239 0.720 0.847 0.941 0.882 CB 1.509 17 residues pruned to eliminate duplicates Z: 18 33.391 2.225 0.746 0.889 1.000 0.765 CB 1.500 18 residues pruned to eliminate duplicates Z: 21 25.053 2.067 0.432 0.816 0.950 0.800 CB 1.514 21 residues pruned to eliminate duplicates Z: 19 26.608 2.129 0.659 0.790 0.944 0.778 CB 1.457 19 residues pruned to eliminate duplicates Z: 9 11.114 2.024 0.299 0.740 0.875 0.625 CB 1.377 9 residues pruned to eliminate duplicates Z: 18 25.704 2.145 0.844 0.722 0.882 0.588 CB 1.462 18 residues pruned to eliminate duplicates Z: 17 32.421 2.280 0.650 0.830 1.000 0.688 CB 1.620 18 residues pruned to eliminate duplicates Z: 19 22.381 2.159 0.618 0.822 0.889 0.722 CB 1.285 18 residues pruned to eliminate duplicates Z: 6 12.236 1.642 0.922 0.781 1.000 1.000 N 1.354 Z: 7 7.689 2.007 0.318 0.320 1.000 0.833 N 1.448 7 residues pruned to eliminate duplicates Z: 11 7.613 2.069 0.150 0.328 0.900 0.600 CB 1.359 11 residues pruned to eliminate duplicates Z: 11 8.586 2.071 0.329 0.316 0.900 0.500 CB 1.342 23 residues pruned to eliminate duplicates Z: 11 11.936 1.847 0.473 0.639 0.900 0.600 CB 1.353 9 residues pruned to eliminate duplicates Z: 9 13.010 1.882 0.362 0.804 1.000 0.500 CB 1.377 9 residues pruned to eliminate duplicates Z: 11 10.887 1.889 0.348 0.645 0.800 0.700 N 1.477 11 residues pruned to eliminate duplicates Z: 14 8.639 1.831 0.285 0.397 0.846 0.308 CB 1.342 14 residues pruned to eliminate duplicates Z: 10 9.172 1.941 0.348 0.561 0.889 0.556 CB 1.239 10 residues pruned to eliminate duplicates Z: 10 11.646 2.005 0.167 0.642 1.000 0.667 N 1.453 10 residues pruned to eliminate duplicates Z: 10 4.748 1.644 0.767 0.267 0.667 0.444 N 1.065 10 residues pruned to eliminate duplicates Z: 11 10.464 1.889 0.221 0.700 1.000 0.400 CB 1.196 11 residues pruned to eliminate duplicates Z: 7 7.749 2.191 0.189 0.664 0.833 0.333 N 1.251 17 residues pruned to eliminate duplicates Z: 8 6.356 2.005 -0.022 0.768 0.857 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 9 10.518 1.992 0.424 0.587 0.875 0.750 N 1.378 9 residues pruned to eliminate duplicates Z: 10 10.275 1.811 0.578 0.709 0.889 0.444 N 1.115 10 residues pruned to eliminate duplicates Z: 11 9.713 1.766 0.755 0.636 0.800 0.400 CB 1.091 11 residues pruned to eliminate duplicates Z: 12 6.001 1.642 0.523 0.468 0.727 0.364 N 1.028 12 residues pruned to eliminate duplicates Z: 31 19.370 2.254 0.146 0.556 0.867 0.600 CB 1.497 35 residues pruned to eliminate duplicates Z: 7 6.235 2.034 0.270 0.393 0.833 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 6 4.127 1.658 0.222 0.444 0.800 0.600 CB 1.206 6 residues pruned to eliminate duplicates Z: 22 11.478 2.044 0.300 0.389 0.857 0.476 CB 1.238 20 residues pruned to eliminate duplicates Z: 6 4.041 1.624 0.267 0.378 1.000 0.400 CB 1.000 6 residues pruned to eliminate duplicates Z: 17 13.958 2.180 0.441 0.394 0.875 0.500 CB 1.420 17 residues pruned to eliminate duplicates Z: 18 15.935 2.347 0.263 0.429 0.882 0.706 CB 1.589 18 residues pruned to eliminate duplicates Z: 24 11.965 2.280 0.231 0.307 0.783 0.391 CB 1.406 24 residues pruned to eliminate duplicates Z: 27 15.575 2.159 0.343 0.285 0.885 0.308 CB 1.518 27 residues pruned to eliminate duplicates Z: 22 10.385 2.313 0.031 0.304 0.905 0.476 CB 1.307 22 residues pruned to eliminate duplicates Z: 31 22.009 2.293 0.293 0.525 0.833 0.533 CB 1.587 45 residues pruned to eliminate duplicates Z: 21 12.796 1.980 0.158 0.693 0.900 0.500 CB 1.163 21 residues pruned to eliminate duplicates Z: 31 21.996 2.282 0.206 0.477 0.900 0.433 CB 1.660 31 residues pruned to eliminate duplicates Z: 38 23.061 2.240 0.288 0.515 0.838 0.595 CB 1.546 38 residues pruned to eliminate duplicates Z: 35 28.056 2.307 0.307 0.582 0.912 0.647 CB 1.617 35 residues pruned to eliminate duplicates Z: 28 26.910 2.368 0.209 0.639 0.963 0.593 CB 1.650 28 residues pruned to eliminate duplicates Z: 27 23.132 2.305 0.258 0.580 0.923 0.615 CB 1.569 27 residues pruned to eliminate duplicates Z: 22 24.954 2.411 0.297 0.606 0.905 0.571 CB 1.741 22 residues pruned to eliminate duplicates Z: 26 30.891 2.422 0.455 0.679 0.920 0.760 CB 1.616 27 residues pruned to eliminate duplicates Z: 23 26.997 2.075 0.611 0.827 0.909 0.636 CB 1.427 18 residues pruned to eliminate duplicates Z: 22 29.855 2.109 0.565 0.880 1.000 0.762 CB 1.430 23 residues pruned to eliminate duplicates Z: 21 25.920 2.125 0.655 0.818 0.950 0.600 CB 1.315 22 residues pruned to eliminate duplicates Z: 19 33.309 2.212 0.634 0.908 1.000 0.778 CB 1.542 19 residues pruned to eliminate duplicates Z: 34 30.167 2.278 0.590 0.640 0.879 0.667 CB 1.447 34 residues pruned to eliminate duplicates Z: 33 30.058 2.333 0.402 0.658 0.938 0.781 CB 1.496 33 residues pruned to eliminate duplicates Z: 38 23.182 2.230 0.308 0.501 0.892 0.676 CB 1.464 38 residues pruned to eliminate duplicates Z: 36 27.376 2.225 0.473 0.535 0.914 0.714 CB 1.492 36 residues pruned to eliminate duplicates Z: 41 29.394 2.209 0.474 0.516 0.925 0.425 CB 1.518 41 residues pruned to eliminate duplicates Z: 23 19.364 2.298 0.319 0.526 0.864 0.545 CB 1.537 23 residues pruned to eliminate duplicates Z: 38 24.403 2.198 0.363 0.600 0.838 0.541 CB 1.454 38 residues pruned to eliminate duplicates Z: 38 31.005 2.250 0.448 0.611 0.919 0.703 CB 1.532 39 residues pruned to eliminate duplicates Z: 10 18.374 1.944 0.768 0.796 1.000 0.444 CB 1.375 10 residues pruned to eliminate duplicates Z: 42 27.097 2.163 0.452 0.529 0.805 0.537 CB 1.627 42 residues pruned to eliminate duplicates Z: 38 30.997 2.197 0.488 0.627 0.892 0.622 CB 1.550 38 residues pruned to eliminate duplicates Z: 11 13.827 1.989 0.689 0.706 0.800 0.500 CB 1.349 11 residues pruned to eliminate duplicates Z: 20 15.414 1.839 0.818 0.498 0.789 0.474 N 1.343 20 residues pruned to eliminate duplicates Z: 15 13.716 1.798 0.720 0.630 0.714 0.500 CB 1.469 15 residues pruned to eliminate duplicates Z: 11 11.662 1.983 0.620 0.712 0.700 0.600 CB 1.353 11 residues pruned to eliminate duplicates Z: 11 11.639 1.967 0.707 0.741 0.800 0.500 CB 1.104 11 residues pruned to eliminate duplicates Z: 12 4.429 1.501 0.451 0.204 0.727 0.455 CB 1.197 278 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 6 E: 6 F: 6 G: 6 H: 6 I: 6 J: 7 K: 11 L: 6 M: 12 N: 6 O: 8 P: 11 Q: 50 R: 18 S: 12 T: 14 U: 9 V: 48 W: 7 CC for partial structure against native data = 16.28 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.584, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.674, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.676, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.660, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.656, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3509 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 671 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 19.298 2.238 0.302 0.513 0.955 0.636 CB 1.460 B: 19 13.858 2.067 0.518 0.402 0.778 0.556 CB 1.484 18 residues pruned to eliminate duplicates C: 9 10.202 1.852 0.021 0.815 1.000 0.750 N 1.451 D: 21 17.728 1.996 0.373 0.853 1.000 0.800 CB 1.068 15 residues pruned to eliminate duplicates E: 18 25.239 2.188 0.290 0.808 0.941 0.647 CB 1.762 18 residues pruned to eliminate duplicates F: 6 8.540 2.174 0.455 0.543 1.000 0.800 CB 1.158 G: 19 11.034 2.120 0.449 0.235 0.778 0.222 CB 1.482 19 residues pruned to eliminate duplicates H: 17 24.861 2.158 0.907 0.842 0.875 0.688 CB 1.286 I: 18 21.608 2.130 0.348 0.879 1.000 0.765 CB 1.324 18 residues pruned to eliminate duplicates J: 11 7.978 1.744 0.414 0.668 1.000 0.700 CB 0.876 K: 8 10.174 1.975 0.287 0.528 1.000 0.714 CB 1.472 L: 6 6.628 1.790 0.285 0.673 0.800 0.600 O 1.373 M: 11 16.383 1.929 0.519 0.769 1.000 0.600 CB 1.393 9 residues pruned to eliminate duplicates N: 17 20.657 2.197 0.374 0.839 0.875 0.688 CB 1.460 17 residues pruned to eliminate duplicates O: 9 10.271 2.037 0.259 0.864 0.875 0.875 CB 1.187 11 residues pruned to eliminate duplicates P: 6 7.959 2.135 0.525 0.862 1.000 1.000 CB 0.803 Q: 6 4.839 1.770 0.332 0.434 0.600 0.400 O 1.637 R: 10 22.424 2.158 0.662 0.869 1.000 0.667 CB 1.523 S: 20 12.747 2.186 0.127 0.493 0.842 0.526 CB 1.419 20 residues pruned to eliminate duplicates T: 17 24.931 2.287 0.270 0.852 0.875 0.750 CB 1.815 17 residues pruned to eliminate duplicates U: 7 2.510 1.621 -0.132 0.245 0.667 0.667 C 1.467 V: 10 19.525 2.066 0.847 0.854 0.889 0.778 CA 1.416 10 residues pruned to eliminate duplicates W: 27 16.603 2.272 0.240 0.562 0.769 0.577 CB 1.414 27 residues pruned to eliminate duplicates X: 18 22.346 2.129 0.279 0.854 1.000 0.765 CB 1.470 18 residues pruned to eliminate duplicates Y: 20 23.666 2.127 0.264 0.830 0.947 0.684 CB 1.603 20 residues pruned to eliminate duplicates Z: 12 13.722 2.047 0.667 0.784 1.000 0.545 CB 0.944 12 residues pruned to eliminate duplicates Z: 12 7.359 2.122 0.027 0.412 0.818 0.636 CB 1.364 Z: 9 9.487 1.887 0.025 0.873 0.875 0.750 N 1.444 Z: 8 13.770 1.933 0.755 0.744 0.857 0.714 CA 1.439 8 residues pruned to eliminate duplicates Z: 17 30.086 2.182 0.899 0.888 1.000 0.750 CB 1.308 17 residues pruned to eliminate duplicates Z: 8 10.494 1.799 0.249 0.825 1.000 0.857 CB 1.333 Z: 20 29.358 2.092 0.563 0.880 1.000 0.737 CB 1.492 30 residues pruned to eliminate duplicates Z: 18 26.825 2.214 0.468 0.848 0.941 0.824 CB 1.578 18 residues pruned to eliminate duplicates Z: 15 14.738 2.033 0.494 0.828 0.857 0.643 CB 1.139 15 residues pruned to eliminate duplicates Z: 20 9.523 2.116 0.267 0.449 0.737 0.474 CB 1.166 10 residues pruned to eliminate duplicates Z: 18 26.452 2.147 0.313 0.870 1.000 0.765 CB 1.660 18 residues pruned to eliminate duplicates Z: 6 4.116 1.778 -0.077 0.470 0.800 0.600 CB 1.446 Z: 7 4.423 1.511 0.395 0.338 1.000 0.500 N 1.022 Z: 6 7.813 2.028 0.375 0.428 1.000 0.600 CB 1.349 Z: 18 23.114 2.135 0.445 0.868 0.941 0.882 CB 1.412 18 residues pruned to eliminate duplicates Z: 11 7.742 1.861 0.180 0.639 0.900 0.800 CB 1.087 Z: 10 17.381 2.071 0.437 0.875 1.000 0.889 CB 1.416 10 residues pruned to eliminate duplicates Z: 9 8.616 1.853 0.214 0.850 0.875 0.750 CB 1.146 8 residues pruned to eliminate duplicates Z: 13 24.658 2.057 0.786 0.871 1.000 0.833 CB 1.413 10 residues pruned to eliminate duplicates Z: 18 28.807 2.212 0.658 0.871 1.000 0.647 CB 1.389 18 residues pruned to eliminate duplicates Z: 26 13.656 2.101 0.085 0.433 0.880 0.520 CB 1.459 22 residues pruned to eliminate duplicates Z: 9 3.732 1.911 0.048 0.862 1.000 0.875 CB 0.484 Z: 19 19.138 2.092 0.516 0.828 0.889 0.722 CB 1.205 19 residues pruned to eliminate duplicates Z: 13 13.380 2.120 0.509 0.440 0.917 0.667 CB 1.401 Z: 6 10.999 2.133 0.414 0.661 1.000 0.800 N 1.405 Z: 10 10.828 2.003 0.387 0.735 0.889 0.667 CB 1.183 10 residues pruned to eliminate duplicates Z: 10 8.545 1.762 0.827 0.569 0.778 0.222 N 1.064 Z: 16 12.581 2.205 0.162 0.434 0.933 0.733 CB 1.455 16 residues pruned to eliminate duplicates Z: 10 11.088 1.804 0.240 0.884 1.000 0.889 CB 1.193 9 residues pruned to eliminate duplicates Z: 8 7.947 1.898 0.344 0.765 0.857 0.714 CB 1.086 Z: 8 9.668 1.806 0.203 0.901 1.000 0.857 N 1.201 8 residues pruned to eliminate duplicates Z: 7 3.110 1.662 0.373 0.397 0.500 0.500 CB 1.240 Z: 10 10.641 1.977 0.356 0.700 1.000 0.778 CB 1.103 10 residues pruned to eliminate duplicates Z: 19 27.096 2.082 0.483 0.864 1.000 0.944 CB 1.517 19 residues pruned to eliminate duplicates 8 1.768 1.558 0.147 0.323 0.429 0.286 CB 1.060 ? Z: 16 13.660 1.970 0.740 0.795 0.867 0.733 CB 0.917 16 residues pruned to eliminate duplicates Z: 10 12.331 2.169 0.257 0.526 0.889 0.667 CB 1.652 Z: 15 18.945 1.992 0.902 0.730 0.786 0.571 CB 1.383 15 residues pruned to eliminate duplicates Z: 8 14.533 2.172 0.709 0.798 0.857 0.857 CB 1.331 8 residues pruned to eliminate duplicates Z: 14 4.299 1.683 0.348 0.429 0.692 0.462 CB 0.817 Z: 24 11.354 1.853 0.471 0.476 0.826 0.609 CB 1.078 24 residues pruned to eliminate duplicates Z: 8 5.047 2.039 0.300 0.278 0.714 0.429 CB 1.296 Z: 7 5.992 2.128 -0.006 0.671 0.833 0.667 CB 1.185 7 residues pruned to eliminate duplicates Z: 7 6.933 1.707 0.452 0.536 0.833 0.500 N 1.323 Z: 13 5.264 1.457 0.493 0.381 0.833 0.417 CB 0.951 Z: 8 10.264 1.753 0.660 0.759 0.857 0.571 CB 1.236 8 residues pruned to eliminate duplicates Z: 6 7.581 1.635 0.785 0.675 0.800 0.800 CB 1.236 6 residues pruned to eliminate duplicates Z: 11 8.485 1.973 0.650 0.741 0.800 0.500 CB 0.830 6 residues pruned to eliminate duplicates Z: 23 13.931 2.139 0.232 0.406 0.909 0.500 CB 1.367 29 residues pruned to eliminate duplicates Z: 6 5.825 1.764 0.493 0.805 0.800 0.800 CB 0.947 Z: 6 4.459 1.707 0.066 0.374 1.000 0.800 CB 1.255 Z: 6 7.640 2.234 0.494 0.735 0.800 0.600 CB 1.036 Z: 9 15.667 1.997 0.536 0.882 1.000 0.875 CB 1.307 9 residues pruned to eliminate duplicates Z: 16 4.096 1.595 0.134 0.304 0.733 0.467 CB 0.993 Z: 7 3.109 1.797 0.570 0.121 0.667 0.167 CB 1.086 Z: 9 12.588 2.032 0.252 0.865 0.875 0.750 CB 1.465 9 residues pruned to eliminate duplicates Z: 17 22.573 2.077 0.775 0.861 0.938 0.812 CB 1.199 12 residues pruned to eliminate duplicates Z: 6 7.864 2.051 0.099 0.654 1.000 0.800 CB 1.352 Z: 20 19.497 1.898 0.736 0.853 0.895 0.632 CB 1.122 20 residues pruned to eliminate duplicates Z: 7 10.312 2.324 0.367 0.623 0.833 0.833 CB 1.416 7 residues pruned to eliminate duplicates Z: 19 26.642 2.063 0.779 0.825 1.000 0.500 CB 1.291 19 residues pruned to eliminate duplicates Z: 8 9.406 2.026 0.333 0.838 0.857 0.857 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 5.978 1.903 0.221 0.901 1.000 1.000 CB 0.694 Z: 9 4.842 1.718 0.164 0.239 0.875 0.250 N 1.323 Z: 10 9.463 1.684 0.284 0.915 1.000 0.778 CB 1.031 9 residues pruned to eliminate duplicates Z: 10 7.317 1.713 0.494 0.789 0.778 0.556 CB 0.951 10 residues pruned to eliminate duplicates Z: 6 3.833 1.705 0.405 0.654 1.000 0.800 CB 0.620 Z: 6 5.720 1.932 0.548 0.490 0.800 0.600 CB 1.080 Z: 10 10.270 1.879 0.354 0.797 0.889 0.667 CB 1.167 9 residues pruned to eliminate duplicates Z: 6 7.241 1.962 0.039 0.498 1.000 0.400 CB 1.591 4 residues pruned to eliminate duplicates Z: 15 8.247 1.716 0.150 0.581 0.929 0.429 CB 1.113 Z: 6 7.628 1.749 0.586 0.497 1.000 0.800 CB 1.234 Z: 7 2.484 1.744 0.136 0.277 0.667 0.500 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 3.850 1.659 -0.131 0.611 1.000 0.667 CB 0.982 Z: 6 2.210 1.707 0.000 0.358 0.600 0.400 CB 1.125 3 residues pruned to eliminate duplicates Z: 15 9.433 1.981 0.375 0.288 0.857 0.429 CB 1.370 15 residues pruned to eliminate duplicates Z: 25 23.054 2.249 0.261 0.693 0.917 0.708 CB 1.517 25 residues pruned to eliminate duplicates Z: 8 6.455 1.815 0.465 0.699 0.857 0.714 CB 0.893 8 residues pruned to eliminate duplicates Z: 8 4.852 1.905 -0.054 0.675 0.857 0.714 CB 1.010 8 residues pruned to eliminate duplicates Z: 7 11.003 2.075 0.252 0.844 1.000 1.000 CB 1.287 8 residues pruned to eliminate duplicates Z: 19 17.210 2.121 0.283 0.743 0.722 0.611 CB 1.660 28 residues pruned to eliminate duplicates Z: 8 2.988 1.600 0.416 0.265 0.571 0.286 CB 1.140 Z: 8 4.329 1.438 0.222 0.597 0.857 0.429 N 0.991 Z: 15 18.349 2.019 0.599 0.825 0.857 0.786 CB 1.338 15 residues pruned to eliminate duplicates Z: 6 6.721 1.554 0.516 0.672 0.800 0.800 CB 1.361 Z: 6 2.702 1.388 0.422 0.321 0.800 0.600 CB 0.931 Z: 6 3.899 1.712 0.564 0.628 1.000 0.800 CB 0.577 6 residues pruned to eliminate duplicates Z: 6 3.342 1.604 0.653 0.376 0.800 0.600 CB 0.805 Z: 7 3.570 1.373 0.240 0.428 0.833 0.333 CB 1.107 Z: 6 5.016 1.725 0.591 0.472 1.000 0.400 CB 0.840 6 1.934 1.355 0.530 0.366 0.600 0.400 N 0.803 ? Z: 7 5.364 1.680 0.463 0.513 0.833 0.667 CB 1.056 Z: 6 2.906 2.094 -0.130 0.442 1.000 0.800 CB 0.757 Z: 15 9.747 2.005 0.319 0.762 0.714 0.429 CB 1.092 15 residues pruned to eliminate duplicates Z: 7 5.006 2.010 0.452 0.655 0.833 0.500 CB 0.728 Z: 18 15.779 2.055 0.436 0.816 0.824 0.706 CB 1.196 18 residues pruned to eliminate duplicates Z: 13 7.940 1.737 0.938 0.579 0.750 0.583 CB 0.842 13 residues pruned to eliminate duplicates Z: 6 2.673 1.613 0.376 0.784 1.000 0.600 CB 0.420 Z: 9 3.766 1.547 0.120 0.449 0.750 0.500 CB 1.080 Z: 7 4.836 1.704 0.174 0.566 0.833 0.333 CB 1.111 Z: 7 3.969 1.846 0.458 0.762 0.833 0.667 CB 0.573 Z: 12 6.797 2.071 0.058 0.288 0.818 0.636 CB 1.450 12 residues pruned to eliminate duplicates Z: 6 3.922 1.916 0.396 0.488 0.600 0.600 CB 1.106 Z: 7 2.938 1.455 -0.002 0.512 0.833 0.667 N 0.979 Z: 10 8.848 1.700 0.508 0.792 0.889 0.444 CB 1.002 10 residues pruned to eliminate duplicates Z: 9 15.595 1.984 0.545 0.821 1.000 0.625 CB 1.361 9 residues pruned to eliminate duplicates Z: 7 2.423 1.501 0.382 0.410 0.833 0.500 CB 0.629 Z: 7 3.127 1.686 0.082 0.226 0.833 0.333 CB 1.157 Z: 6 3.836 1.521 0.342 0.299 0.800 0.400 N 1.315 Z: 10 6.064 1.634 0.339 0.420 0.889 0.889 CB 1.130 Z: 7 12.850 1.879 1.014 0.683 0.833 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 6 2.731 1.992 -0.088 0.868 1.000 1.000 CB 0.492 5 residues pruned to eliminate duplicates Z: 6 3.158 1.591 0.522 0.665 0.800 0.400 CB 0.626 Z: 12 6.094 1.822 0.254 0.439 0.818 0.455 CB 1.047 12 residues pruned to eliminate duplicates Z: 7 3.917 1.608 0.081 0.333 0.833 0.667 N 1.324 Z: 10 4.876 1.882 0.097 0.511 0.778 0.778 CB 1.001 Z: 11 3.468 1.649 0.474 0.199 0.500 0.400 O 1.291 11 residues pruned to eliminate duplicates Z: 10 8.439 2.107 0.065 0.560 1.000 0.778 CB 1.183 9 residues pruned to eliminate duplicates Z: 7 6.569 1.926 0.584 0.650 0.833 0.500 CB 0.917 7 residues pruned to eliminate duplicates Z: 13 5.399 1.645 0.328 0.426 0.917 0.333 CB 0.841 Z: 9 4.210 1.772 0.232 0.571 1.000 0.500 CB 0.637 9 residues pruned to eliminate duplicates Z: 7 2.283 1.878 -0.197 0.488 0.667 0.667 CB 0.938 Z: 10 8.385 1.755 0.112 0.783 1.000 0.444 N 1.116 10 residues pruned to eliminate duplicates Z: 7 4.158 1.471 0.252 0.594 0.667 0.333 CA 1.263 Z: 11 5.068 1.809 0.438 0.405 0.700 0.500 CB 0.973 11 residues pruned to eliminate duplicates Z: 8 9.709 2.104 0.283 0.454 1.000 0.571 CB 1.425 Z: 6 2.043 1.737 0.354 0.441 0.600 0.200 CB 0.688 Z: 13 19.109 1.994 0.542 0.862 1.000 0.833 CB 1.317 13 residues pruned to eliminate duplicates Z: 15 7.254 1.859 0.100 0.542 0.714 0.357 CB 1.275 9 residues pruned to eliminate duplicates Z: 7 2.540 1.383 0.216 0.485 0.667 0.500 O 0.939 Z: 6 3.879 1.659 0.193 0.538 0.800 0.800 N 1.055 5 residues pruned to eliminate duplicates Z: 7 3.966 1.744 0.313 0.438 0.833 0.333 CB 0.904 Z: 6 2.811 1.567 0.121 0.317 0.800 0.400 CB 1.094 Z: 11 2.362 1.589 0.347 0.180 0.500 0.300 CB 1.027 10 residues pruned to eliminate duplicates Z: 8 4.849 1.665 0.125 0.440 0.857 0.571 CB 1.214 6 residues pruned to eliminate duplicates Z: 7 2.792 1.669 0.264 0.266 1.000 0.500 CB 0.706 7 residues pruned to eliminate duplicates Z: 10 4.989 1.651 0.613 0.462 0.778 0.333 CB 0.834 7 residues pruned to eliminate duplicates Z: 6 4.652 1.885 0.006 0.638 0.800 0.600 CB 1.205 Z: 8 3.987 1.874 0.675 0.360 0.429 0.286 N 1.302 Z: 7 2.126 1.331 0.006 0.573 0.667 0.500 N 0.906 Z: 7 4.384 1.655 0.321 0.669 0.833 0.667 CB 0.841 7 residues pruned to eliminate duplicates Z: 6 9.106 1.901 0.360 0.557 1.000 0.600 CB 1.490 6 residues pruned to eliminate duplicates Z: 9 5.104 1.856 0.310 0.702 0.625 0.375 CB 0.988 9 residues pruned to eliminate duplicates Z: 9 4.838 1.615 0.470 0.809 1.000 0.875 CB 0.551 9 residues pruned to eliminate duplicates Z: 9 6.704 1.880 0.304 0.637 1.000 0.750 CB 0.851 9 residues pruned to eliminate duplicates Z: 12 13.273 2.060 0.197 0.550 1.000 0.636 CB 1.544 23 residues pruned to eliminate duplicates Z: 8 3.338 1.599 -0.006 0.306 0.857 0.429 CB 1.150 Z: 10 2.969 1.794 0.137 0.295 0.778 0.556 CB 0.785 10 residues pruned to eliminate duplicates Z: 11 6.177 1.755 0.218 0.373 1.000 0.300 CB 1.047 Z: 10 7.665 1.577 0.568 0.651 0.889 0.556 CB 1.010 10 residues pruned to eliminate duplicates 6 1.780 1.237 0.510 0.323 0.600 0.400 N 0.864 ? Z: 7 5.601 1.501 0.389 0.538 0.833 0.667 N 1.267 Z: 10 2.282 1.499 0.126 0.335 0.667 0.222 CB 0.809 Z: 6 5.152 1.328 1.173 0.555 0.800 0.600 N 0.946 Z: 6 3.651 1.797 0.712 0.295 0.600 0.400 CB 1.113 2 residues pruned to eliminate duplicates Z: 10 5.741 1.617 0.554 0.286 0.889 0.444 N 1.090 10 residues pruned to eliminate duplicates Z: 7 3.941 1.531 0.430 0.247 0.833 0.500 O 1.180 Z: 14 5.150 1.592 0.149 0.452 0.769 0.615 CB 1.066 14 residues pruned to eliminate duplicates Z: 6 3.049 1.057 0.781 0.780 1.000 1.000 CB 0.566 Z: 6 4.463 1.501 1.228 0.439 0.800 0.200 N 0.794 Z: 7 3.182 1.525 0.529 0.359 0.833 0.500 CB 0.778 Z: 10 9.935 1.761 0.480 0.815 1.000 0.667 CB 0.966 10 residues pruned to eliminate duplicates Z: 9 4.676 1.842 0.001 0.318 1.000 0.750 CB 1.096 9 residues pruned to eliminate duplicates Z: 11 4.592 1.550 0.342 0.296 0.800 0.500 CB 1.096 Z: 6 7.084 1.628 0.506 0.551 1.000 0.800 O 1.230 7 residues pruned to eliminate duplicates Z: 10 3.196 1.511 0.361 0.270 0.778 0.333 N 0.865 6 1.484 0.768 0.376 0.833 1.000 0.800 C 0.471 ? Z: 6 2.326 1.251 0.878 0.486 1.000 0.200 CA 0.449 Z: 6 3.862 1.615 0.710 0.398 0.800 0.800 N 0.871 Z: 6 3.977 1.626 0.536 0.289 0.800 0.800 N 1.128 Z: 7 5.684 1.718 0.276 0.618 1.000 0.667 CB 0.947 9 residues pruned to eliminate duplicates Z: 6 2.489 1.298 0.549 0.386 1.000 0.400 CB 0.625 Z: 7 5.363 1.823 0.720 0.430 0.667 0.333 CB 1.126 Z: 10 10.161 1.920 0.324 0.782 0.778 0.556 CB 1.336 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.908 1.408 0.214 0.354 1.000 0.400 CA 1.197 Z: 6 4.426 1.702 0.289 0.296 0.800 0.600 N 1.416 Z: 6 4.252 1.431 0.246 0.394 1.000 0.600 O 1.193 6 residues pruned to eliminate duplicates Z: 7 2.256 1.707 0.217 0.345 1.000 0.667 CB 0.525 14 residues pruned to eliminate duplicates Z: 6 3.766 1.402 0.180 0.480 1.000 1.000 CB 1.039 6 residues pruned to eliminate duplicates Z: 6 7.950 1.730 0.409 0.663 1.000 1.000 CB 1.254 6 residues pruned to eliminate duplicates Z: 7 6.367 1.994 0.438 0.309 1.000 0.500 CB 1.121 7 residues pruned to eliminate duplicates Z: 6 4.413 1.758 0.284 0.316 0.800 0.600 CB 1.339 Z: 8 3.377 1.176 0.360 0.400 1.000 0.286 N 0.886 Z: 7 3.707 1.674 0.384 0.323 0.667 0.333 CA 1.191 7 residues pruned to eliminate duplicates Z: 16 9.565 2.030 0.059 0.451 0.867 0.400 CB 1.394 16 residues pruned to eliminate duplicates Z: 13 8.994 2.048 -0.026 0.384 1.000 0.667 CB 1.472 13 residues pruned to eliminate duplicates Z: 22 14.958 2.009 0.278 0.586 0.952 0.810 CB 1.229 32 residues pruned to eliminate duplicates Z: 6 7.240 2.257 0.205 0.220 1.000 0.800 CA 1.653 6 residues pruned to eliminate duplicates Z: 8 7.450 2.144 0.454 0.400 0.857 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 6 9.223 1.929 0.632 0.436 1.000 0.800 CA 1.399 7 residues pruned to eliminate duplicates Z: 11 14.244 1.884 0.599 0.868 0.900 0.800 CB 1.214 10 residues pruned to eliminate duplicates Z: 8 8.114 2.043 0.345 0.741 0.857 0.429 CB 1.049 8 residues pruned to eliminate duplicates Z: 9 8.305 2.068 0.204 0.793 0.875 0.750 CB 1.042 8 residues pruned to eliminate duplicates Z: 10 15.004 1.967 0.503 0.862 0.889 0.889 CB 1.397 12 residues pruned to eliminate duplicates Z: 10 22.323 1.995 0.933 0.838 1.000 0.778 CB 1.442 10 residues pruned to eliminate duplicates Z: 8 15.430 2.207 0.714 0.844 0.857 0.857 CB 1.338 8 residues pruned to eliminate duplicates Z: 10 7.962 2.021 0.095 0.746 0.889 0.778 CB 1.084 8 residues pruned to eliminate duplicates Z: 10 17.135 1.956 0.699 0.870 1.000 0.889 N 1.255 12 residues pruned to eliminate duplicates Z: 10 7.950 1.537 0.388 0.793 1.000 0.778 N 0.961 10 residues pruned to eliminate duplicates Z: 14 8.107 2.132 0.213 0.296 0.846 0.385 CB 1.292 14 residues pruned to eliminate duplicates Z: 27 15.609 2.109 0.234 0.352 0.923 0.577 CB 1.495 27 residues pruned to eliminate duplicates Z: 6 5.074 1.730 0.709 0.425 1.000 0.600 CB 0.830 Z: 6 6.727 1.653 0.662 0.430 1.000 0.800 N 1.177 Z: 6 3.035 1.701 -0.008 0.432 1.000 0.800 N 0.863 6 residues pruned to eliminate duplicates Z: 31 14.046 2.023 0.406 0.402 0.833 0.533 CB 1.200 31 residues pruned to eliminate duplicates Z: 27 14.732 2.089 0.179 0.406 0.885 0.500 CB 1.463 27 residues pruned to eliminate duplicates Z: 33 12.284 2.012 0.407 0.361 0.781 0.312 CB 1.141 37 residues pruned to eliminate duplicates Z: 6 2.637 1.580 0.536 0.224 0.600 0.200 CA 1.118 6 residues pruned to eliminate duplicates Z: 24 13.209 2.110 0.345 0.375 0.870 0.609 CB 1.275 24 residues pruned to eliminate duplicates Z: 26 16.873 2.145 0.271 0.527 0.880 0.560 CB 1.370 26 residues pruned to eliminate duplicates Z: 25 13.045 2.123 0.225 0.357 0.875 0.417 CB 1.365 25 residues pruned to eliminate duplicates Z: 22 12.980 2.038 0.246 0.475 0.952 0.524 CB 1.202 22 residues pruned to eliminate duplicates Z: 35 14.137 1.906 0.447 0.449 0.853 0.529 CB 1.086 27 residues pruned to eliminate duplicates Z: 18 23.774 2.008 0.684 0.868 1.000 0.706 CB 1.246 25 residues pruned to eliminate duplicates Z: 12 12.191 2.040 0.325 0.782 0.909 0.545 CB 1.167 12 residues pruned to eliminate duplicates Z: 13 8.942 2.043 0.432 0.428 0.833 0.417 CB 1.140 13 residues pruned to eliminate duplicates Z: 12 6.304 1.911 0.131 0.416 0.727 0.545 CB 1.320 12 residues pruned to eliminate duplicates Z: 16 13.488 1.997 0.610 0.555 0.800 0.533 CB 1.283 15 residues pruned to eliminate duplicates Z: 19 25.476 2.019 0.879 0.877 1.000 0.667 CB 1.150 19 residues pruned to eliminate duplicates Z: 18 22.262 2.033 0.731 0.856 0.882 0.647 CB 1.282 18 residues pruned to eliminate duplicates Z: 15 17.037 2.060 0.754 0.643 0.857 0.714 CB 1.286 15 residues pruned to eliminate duplicates Z: 15 16.524 2.052 0.516 0.639 0.857 0.714 CB 1.453 15 residues pruned to eliminate duplicates Z: 14 10.149 1.965 0.396 0.634 0.769 0.692 CB 1.177 14 residues pruned to eliminate duplicates Z: 10 6.952 1.809 0.413 0.471 0.889 0.333 N 1.050 10 residues pruned to eliminate duplicates Z: 15 12.482 1.886 0.644 0.651 0.857 0.714 CB 1.091 15 residues pruned to eliminate duplicates Z: 6 3.622 1.791 0.897 0.295 0.600 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 33 17.819 1.992 0.812 0.421 0.781 0.594 CB 1.213 33 residues pruned to eliminate duplicates Z: 18 11.608 1.824 0.867 0.485 0.765 0.529 CB 1.097 18 residues pruned to eliminate duplicates Z: 10 9.079 1.729 0.492 0.505 0.889 0.333 CB 1.313 10 residues pruned to eliminate duplicates Z: 26 15.297 1.962 0.672 0.515 0.840 0.640 CB 1.095 26 residues pruned to eliminate duplicates Z: 18 7.948 1.806 0.441 0.416 0.882 0.353 CB 0.916 18 residues pruned to eliminate duplicates Z: 45 13.595 1.976 0.279 0.381 0.864 0.432 CB 1.065 45 residues pruned to eliminate duplicates Z: 8 9.196 2.009 0.226 0.723 1.000 0.429 CB 1.154 8 residues pruned to eliminate duplicates Z: 8 11.228 1.966 0.703 0.791 0.714 0.571 CB 1.375 8 residues pruned to eliminate duplicates Z: 49 23.698 2.051 0.615 0.505 0.875 0.438 CB 1.174 49 residues pruned to eliminate duplicates Z: 20 10.241 1.868 0.599 0.494 0.789 0.421 CB 1.002 20 residues pruned to eliminate duplicates Z: 16 9.135 1.817 0.742 0.480 0.733 0.333 N 1.037 16 residues pruned to eliminate duplicates Z: 41 25.043 2.078 0.560 0.569 0.950 0.550 CB 1.203 41 residues pruned to eliminate duplicates Z: 12 11.462 2.173 0.493 0.576 0.727 0.636 CB 1.362 12 residues pruned to eliminate duplicates Z: 13 12.054 2.055 0.507 0.602 0.750 0.500 CB 1.359 13 residues pruned to eliminate duplicates Z: 10 13.383 2.247 0.550 0.662 0.889 0.556 CB 1.240 10 residues pruned to eliminate duplicates Z: 12 13.683 2.060 0.778 0.645 0.909 0.636 CB 1.082 12 residues pruned to eliminate duplicates Z: 16 14.847 1.798 0.683 0.627 0.867 0.467 CB 1.297 13 residues pruned to eliminate duplicates Z: 9 16.772 2.050 0.870 0.822 0.750 0.500 CB 1.560 9 residues pruned to eliminate duplicates Z: 20 24.748 2.104 0.697 0.804 0.895 0.684 CB 1.363 23 residues pruned to eliminate duplicates Z: 11 28.714 2.283 0.956 0.783 1.000 0.700 CB 1.585 11 residues pruned to eliminate duplicates Z: 21 25.199 2.070 0.704 0.745 0.950 0.600 CB 1.351 21 residues pruned to eliminate duplicates Z: 20 24.154 2.111 0.646 0.767 0.947 0.684 CB 1.328 20 residues pruned to eliminate duplicates Z: 22 16.415 1.829 0.668 0.547 0.857 0.571 CB 1.309 18 residues pruned to eliminate duplicates Z: 19 25.591 2.172 0.521 0.849 0.944 0.833 CB 1.433 19 residues pruned to eliminate duplicates Z: 20 24.417 2.115 0.674 0.786 0.895 0.632 CB 1.375 20 residues pruned to eliminate duplicates Z: 10 14.131 2.146 0.517 0.705 0.778 0.444 CB 1.544 10 residues pruned to eliminate duplicates Z: 12 15.100 2.051 0.698 0.637 0.909 0.545 CB 1.264 12 residues pruned to eliminate duplicates Z: 12 8.251 2.043 0.063 0.707 0.818 0.545 CB 1.159 12 residues pruned to eliminate duplicates Z: 11 9.049 2.053 0.304 0.324 0.900 0.500 CB 1.441 8 residues pruned to eliminate duplicates Z: 6 4.063 1.796 0.076 0.516 0.800 0.400 N 1.157 6 residues pruned to eliminate duplicates Z: 11 4.109 1.711 0.391 0.205 0.800 0.300 CB 0.968 11 residues pruned to eliminate duplicates Z: 8 4.000 2.106 -0.070 0.242 0.857 0.286 CB 1.213 8 residues pruned to eliminate duplicates Z: 8 5.372 1.928 0.681 0.201 0.714 0.429 CB 1.252 8 residues pruned to eliminate duplicates Z: 12 5.065 1.965 0.203 0.268 0.727 0.364 CB 1.157 12 residues pruned to eliminate duplicates Z: 11 5.071 1.931 0.225 0.233 0.800 0.200 CB 1.155 11 residues pruned to eliminate duplicates Z: 9 3.173 2.010 -0.279 0.132 0.875 0.250 CB 1.401 9 residues pruned to eliminate duplicates Z: 6 2.326 1.721 -0.261 0.404 0.800 0.800 CB 1.131 Z: 14 16.867 1.797 0.747 0.809 1.000 0.385 CB 1.139 11 residues pruned to eliminate duplicates Z: 12 10.957 1.783 0.456 0.825 0.909 0.545 CB 1.056 12 residues pruned to eliminate duplicates Z: 12 3.619 1.608 0.286 0.479 0.727 0.091 CB 0.741 11 residues pruned to eliminate duplicates Z: 11 10.332 1.739 0.468 0.795 0.800 0.600 CB 1.235 11 residues pruned to eliminate duplicates Z: 8 11.734 2.157 0.293 0.839 0.857 0.714 CB 1.386 8 residues pruned to eliminate duplicates Z: 9 11.416 2.076 0.416 0.824 0.875 0.875 CB 1.185 9 residues pruned to eliminate duplicates Z: 9 11.766 2.106 0.093 0.768 1.000 0.750 CB 1.425 9 residues pruned to eliminate duplicates Z: 11 11.829 2.014 0.253 0.664 0.900 0.500 CB 1.416 11 residues pruned to eliminate duplicates Z: 9 9.072 2.135 0.214 0.755 0.875 0.750 CB 1.127 9 residues pruned to eliminate duplicates Z: 10 12.904 1.908 0.189 0.800 1.000 0.667 CB 1.458 10 residues pruned to eliminate duplicates Z: 7 7.303 1.954 0.723 0.552 0.667 0.167 N 1.263 7 residues pruned to eliminate duplicates Z: 9 6.584 1.838 0.255 0.678 0.875 0.500 N 0.979 9 residues pruned to eliminate duplicates Z: 10 8.024 1.761 0.356 0.832 0.889 0.444 CB 0.946 10 residues pruned to eliminate duplicates Z: 14 7.566 1.600 0.426 0.469 0.769 0.538 CB 1.234 14 residues pruned to eliminate duplicates Z: 10 10.385 1.817 0.411 0.850 1.000 0.778 CB 1.000 10 residues pruned to eliminate duplicates Z: 10 9.765 1.746 0.713 0.829 1.000 0.556 CB 0.819 10 residues pruned to eliminate duplicates Z: 11 12.291 1.741 0.476 0.768 0.900 0.800 CB 1.326 9 residues pruned to eliminate duplicates Z: 9 11.511 1.896 0.292 0.860 1.000 0.750 CB 1.222 9 residues pruned to eliminate duplicates Z: 6 2.818 1.663 -0.123 0.162 1.000 0.400 CA 1.305 5 residues pruned to eliminate duplicates Z: 7 2.579 1.589 0.682 0.296 0.500 0.500 CA 0.990 Z: 7 4.023 1.781 0.622 0.293 0.667 0.167 CB 1.076 Z: 6 5.895 1.992 0.805 0.322 0.800 0.600 CB 1.115 Z: 7 4.718 1.580 0.310 0.359 0.833 0.833 N 1.300 Z: 6 4.197 1.755 0.702 0.200 0.800 0.400 CB 1.123 Z: 6 4.849 1.739 0.096 0.346 1.000 0.600 N 1.346 7 residues pruned to eliminate duplicates Z: 17 14.540 2.134 0.078 0.769 0.875 0.625 CB 1.424 17 residues pruned to eliminate duplicates Z: 20 17.892 2.247 0.190 0.533 0.947 0.632 CB 1.568 29 residues pruned to eliminate duplicates Z: 15 26.117 2.141 0.652 0.825 1.000 0.786 CB 1.489 15 residues pruned to eliminate duplicates Z: 20 18.000 2.332 0.163 0.544 0.842 0.632 N 1.731 20 residues pruned to eliminate duplicates Z: 35 22.288 2.187 0.349 0.570 0.882 0.618 CB 1.372 48 residues pruned to eliminate duplicates Z: 12 12.214 2.201 0.128 0.822 0.818 0.455 CB 1.371 12 residues pruned to eliminate duplicates Z: 39 23.768 2.131 0.346 0.602 0.868 0.684 CB 1.404 39 residues pruned to eliminate duplicates Z: 19 23.581 2.285 0.501 0.676 0.889 0.722 CB 1.551 19 residues pruned to eliminate duplicates Z: 34 29.057 2.239 0.555 0.625 0.879 0.727 CB 1.470 43 residues pruned to eliminate duplicates Z: 17 19.678 2.116 0.698 0.767 0.875 0.625 CB 1.235 17 residues pruned to eliminate duplicates Z: 27 30.470 2.291 0.612 0.625 0.962 0.538 CB 1.495 27 residues pruned to eliminate duplicates Z: 28 26.320 2.250 0.487 0.605 0.852 0.593 CB 1.609 28 residues pruned to eliminate duplicates Z: 25 26.982 2.292 0.513 0.720 0.875 0.667 CB 1.487 25 residues pruned to eliminate duplicates Z: 27 26.660 2.245 0.528 0.634 0.885 0.615 CB 1.520 27 residues pruned to eliminate duplicates Z: 28 22.703 2.260 0.616 0.567 0.741 0.444 CB 1.514 28 residues pruned to eliminate duplicates Z: 47 27.322 2.124 0.375 0.521 0.913 0.522 CB 1.479 57 residues pruned to eliminate duplicates Z: 16 14.269 2.087 0.654 0.731 0.800 0.533 CB 1.083 16 residues pruned to eliminate duplicates Z: 30 26.516 2.270 0.512 0.593 0.862 0.517 CB 1.522 30 residues pruned to eliminate duplicates Z: 35 26.141 2.235 0.269 0.598 0.941 0.706 CB 1.529 35 residues pruned to eliminate duplicates Z: 45 31.049 2.166 0.515 0.617 0.864 0.545 CB 1.479 45 residues pruned to eliminate duplicates Z: 12 15.941 1.928 0.440 0.778 0.909 0.727 CB 1.490 12 residues pruned to eliminate duplicates Z: 11 13.224 1.878 0.584 0.765 0.900 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 11 13.889 1.962 0.397 0.706 0.900 0.400 N 1.476 11 residues pruned to eliminate duplicates Z: 36 27.127 2.211 0.442 0.586 0.857 0.657 CB 1.545 36 residues pruned to eliminate duplicates Z: 10 12.420 2.010 0.307 0.704 0.889 0.556 N 1.473 10 residues pruned to eliminate duplicates Z: 10 13.512 1.979 0.324 0.678 1.000 0.667 N 1.459 10 residues pruned to eliminate duplicates Z: 37 30.000 2.224 0.455 0.624 0.889 0.667 CB 1.546 37 residues pruned to eliminate duplicates Z: 38 30.040 2.197 0.524 0.622 0.838 0.649 CB 1.569 38 residues pruned to eliminate duplicates Z: 12 13.457 1.875 0.826 0.668 0.909 0.545 N 1.116 12 residues pruned to eliminate duplicates Z: 8 2.608 1.546 0.018 0.182 0.857 0.714 N 1.071 7 residues pruned to eliminate duplicates 261 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 6 E: 8 F: 10 G: 14 H: 6 I: 6 J: 6 K: 12 L: 8 M: 10 N: 51 O: 23 P: 13 Q: 14 R: 11 S: 43 CC for partial structure against native data = 15.28 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.601, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.687, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.716, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.700, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.658, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3560 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 639 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 24.905 2.204 0.416 0.816 1.000 0.778 CB 1.429 B: 10 16.008 2.180 0.469 0.736 0.889 0.444 CB 1.517 C: 13 12.351 2.519 0.067 0.498 0.833 0.583 CB 1.594 4 residues pruned to eliminate duplicates D: 17 21.551 2.418 0.224 0.567 1.000 0.625 CB 1.706 19 residues pruned to eliminate duplicates E: 10 10.170 1.951 0.361 0.655 1.000 0.778 CB 1.105 F: 19 24.090 2.189 0.549 0.819 0.889 0.667 CB 1.427 19 residues pruned to eliminate duplicates G: 12 11.384 2.073 0.793 0.722 0.727 0.545 CB 1.040 12 residues pruned to eliminate duplicates H: 7 8.309 1.925 0.404 0.493 0.833 0.667 CB 1.516 I: 19 23.884 2.232 0.264 0.819 1.000 0.667 CB 1.514 19 residues pruned to eliminate duplicates J: 18 21.948 2.177 0.384 0.846 0.882 0.647 CB 1.488 18 residues pruned to eliminate duplicates K: 20 17.483 2.312 0.259 0.563 0.947 0.579 CB 1.369 18 residues pruned to eliminate duplicates L: 7 14.569 2.148 0.641 0.753 1.000 0.833 CB 1.347 M: 7 6.157 1.834 0.996 0.516 0.833 0.500 CB 0.811 N: 17 25.891 2.197 0.382 0.894 1.000 0.812 CB 1.529 8 residues pruned to eliminate duplicates O: 17 26.324 2.138 0.482 0.825 0.938 0.688 N 1.673 17 residues pruned to eliminate duplicates P: 11 5.452 2.020 0.421 0.776 0.900 0.700 CB 0.523 Q: 16 26.460 2.176 0.393 0.830 0.933 0.733 CB 1.817 16 residues pruned to eliminate duplicates R: 17 9.370 2.147 0.129 0.337 0.938 0.500 CB 1.231 24 residues pruned to eliminate duplicates S: 7 3.811 1.883 -0.492 0.778 1.000 0.500 CB 1.271 7 residues pruned to eliminate duplicates T: 18 26.208 2.289 0.385 0.924 1.000 0.941 CB 1.408 19 residues pruned to eliminate duplicates U: 12 11.949 1.998 0.799 0.779 0.727 0.455 CB 1.078 12 residues pruned to eliminate duplicates V: 8 13.269 2.558 0.278 0.494 0.857 0.714 CB 1.801 8 residues pruned to eliminate duplicates W: 9 15.929 2.136 0.487 0.819 1.000 0.875 CB 1.344 X: 6 3.610 2.087 0.014 0.382 0.600 0.600 CB 1.442 Y: 15 10.595 1.991 -0.045 0.626 0.929 0.714 CB 1.424 15 residues pruned to eliminate duplicates Z: 21 15.954 2.261 0.342 0.368 0.900 0.550 CB 1.504 20 residues pruned to eliminate duplicates 6 1.874 2.034 0.196 0.474 0.600 0.600 CB 0.589 ? Z: 8 6.544 2.096 0.150 0.710 0.857 0.429 CB 0.990 8 residues pruned to eliminate duplicates Z: 8 15.895 1.898 0.783 0.894 1.000 0.714 CB 1.273 Z: 9 5.143 1.861 0.470 0.404 0.625 0.500 CB 1.176 Z: 9 6.397 1.662 0.395 0.423 0.875 0.750 CB 1.208 Z: 9 7.174 1.671 1.083 0.676 0.875 0.500 CB 0.708 Z: 6 6.479 2.120 0.253 0.796 0.800 0.800 CB 1.052 6 residues pruned to eliminate duplicates Z: 12 12.729 1.722 0.784 0.777 0.909 0.455 CB 1.076 Z: 11 14.604 2.229 0.420 0.818 0.700 0.600 N 1.581 11 residues pruned to eliminate duplicates Z: 7 5.570 1.907 0.313 0.580 0.667 0.333 CB 1.261 Z: 14 8.293 2.004 0.092 0.428 0.923 0.538 CB 1.227 Z: 6 4.340 1.782 0.195 0.566 0.800 0.600 CB 1.069 Z: 17 9.901 1.923 0.434 0.714 0.875 0.625 CB 0.845 11 residues pruned to eliminate duplicates Z: 14 18.997 2.208 0.706 0.751 0.769 0.615 CB 1.453 14 residues pruned to eliminate duplicates Z: 19 26.931 2.204 0.428 0.869 1.000 0.667 CB 1.473 18 residues pruned to eliminate duplicates Z: 15 15.404 2.319 0.027 0.483 0.929 0.786 CB 1.893 15 residues pruned to eliminate duplicates Z: 8 7.903 2.046 0.668 0.820 1.000 0.857 CB 0.663 8 residues pruned to eliminate duplicates Z: 18 27.632 2.171 0.743 0.832 0.941 0.647 CB 1.413 18 residues pruned to eliminate duplicates Z: 8 6.070 1.762 0.835 0.485 0.714 0.000 CB 1.009 8 residues pruned to eliminate duplicates Z: 15 24.721 2.171 0.310 0.867 1.000 0.786 CB 1.700 15 residues pruned to eliminate duplicates Z: 8 12.160 1.931 0.697 0.746 0.857 0.429 CB 1.313 7 residues pruned to eliminate duplicates Z: 6 4.437 1.763 0.041 0.733 0.800 0.800 N 1.096 Z: 13 12.630 2.030 0.584 0.697 0.667 0.583 CB 1.421 13 residues pruned to eliminate duplicates Z: 13 13.888 2.026 0.280 0.634 0.917 0.667 CB 1.487 9 residues pruned to eliminate duplicates Z: 8 7.279 2.041 0.585 0.627 0.857 0.429 CB 0.881 8 residues pruned to eliminate duplicates Z: 11 13.644 2.112 0.413 0.779 0.800 0.600 CB 1.412 11 residues pruned to eliminate duplicates Z: 6 6.643 1.770 0.227 0.442 1.000 0.600 CB 1.452 Z: 18 9.636 2.226 0.291 0.393 0.647 0.588 CB 1.406 18 residues pruned to eliminate duplicates Z: 10 5.688 1.662 0.971 0.643 0.889 0.667 CB 0.570 7 residues pruned to eliminate duplicates Z: 12 6.513 1.924 0.369 0.466 0.818 0.636 CB 0.943 8 residues pruned to eliminate duplicates Z: 9 7.550 1.878 0.220 0.489 1.000 0.625 N 1.178 Z: 10 9.688 1.645 0.942 0.687 0.889 0.444 CB 0.958 10 residues pruned to eliminate duplicates Z: 6 3.890 1.739 0.231 0.279 1.000 0.800 CB 1.043 Z: 10 5.854 1.664 0.540 0.533 0.889 0.556 CB 0.829 Z: 10 5.324 1.697 0.632 0.377 0.667 0.556 CB 1.095 Z: 9 8.224 1.723 0.040 0.840 1.000 0.750 N 1.211 Z: 8 4.606 1.685 0.240 0.565 0.714 0.571 CB 1.095 Z: 12 22.230 1.934 1.038 0.751 0.818 0.636 CA 1.662 12 residues pruned to eliminate duplicates Z: 7 2.823 1.566 0.066 0.543 0.667 0.667 N 0.993 Z: 7 11.035 2.159 0.438 0.458 1.000 0.500 CB 1.514 9 residues pruned to eliminate duplicates Z: 11 9.304 1.685 0.194 0.797 1.000 0.700 N 1.127 Z: 9 5.780 2.016 0.016 0.670 0.875 0.625 CB 0.974 8 residues pruned to eliminate duplicates Z: 8 13.569 2.178 0.705 0.657 0.857 0.286 CB 1.393 8 residues pruned to eliminate duplicates Z: 15 23.506 2.123 0.554 0.859 0.929 0.786 CB 1.509 15 residues pruned to eliminate duplicates Z: 10 11.726 1.863 0.890 0.677 1.000 0.556 CB 0.943 10 residues pruned to eliminate duplicates Z: 9 3.312 1.907 0.608 0.329 0.750 0.500 CB 0.614 9 residues pruned to eliminate duplicates Z: 9 7.689 1.796 0.174 0.766 0.875 0.750 CB 1.164 6 1.170 1.684 0.044 0.833 1.000 0.800 CB 0.223 ? Z: 8 5.714 1.701 0.965 0.251 0.857 0.286 CB 1.005 4 residues pruned to eliminate duplicates Z: 8 4.585 1.765 -0.061 0.655 0.714 0.714 O 1.267 Z: 17 26.419 2.207 0.404 0.851 1.000 0.625 CB 1.577 17 residues pruned to eliminate duplicates Z: 7 4.550 2.053 0.077 0.596 0.833 0.667 CB 0.919 7 residues pruned to eliminate duplicates Z: 6 3.654 1.628 0.356 0.624 0.800 0.800 CB 0.823 Z: 7 7.124 1.676 0.537 0.696 1.000 0.500 CB 0.944 Z: 30 16.783 2.095 0.473 0.439 0.862 0.483 CB 1.247 30 residues pruned to eliminate duplicates Z: 23 11.711 1.738 0.569 0.441 0.864 0.545 CB 1.127 19 residues pruned to eliminate duplicates Z: 10 6.712 1.788 -0.199 0.592 1.000 0.556 CB 1.430 7 1.965 1.672 0.556 0.243 0.667 0.667 CB 0.622 ? Z: 19 6.592 1.762 0.168 0.352 0.889 0.389 CB 0.996 19 residues pruned to eliminate duplicates Z: 7 8.200 1.508 0.743 0.853 1.000 0.667 CB 0.941 6 residues pruned to eliminate duplicates Z: 9 5.505 1.739 0.506 0.404 0.750 0.375 CB 1.097 9 residues pruned to eliminate duplicates Z: 13 19.109 2.186 0.541 0.713 0.917 0.833 CB 1.473 13 residues pruned to eliminate duplicates Z: 10 3.993 1.328 0.346 0.434 0.889 0.556 CB 0.897 10 residues pruned to eliminate duplicates Z: 6 2.003 1.495 -0.250 0.337 0.800 0.400 O 1.194 7 1.324 1.471 0.581 0.443 0.667 0.333 CB 0.370 ? Z: 12 7.479 1.759 0.132 0.488 0.909 0.727 CB 1.262 10 residues pruned to eliminate duplicates Z: 11 2.856 1.567 0.054 0.373 0.800 0.200 N 0.783 11 residues pruned to eliminate duplicates Z: 16 5.999 1.746 0.749 0.295 0.667 0.333 N 0.957 16 residues pruned to eliminate duplicates Z: 12 14.041 2.002 0.621 0.807 0.818 0.545 CB 1.220 12 residues pruned to eliminate duplicates Z: 17 23.507 2.260 0.598 0.844 0.875 0.688 CB 1.384 17 residues pruned to eliminate duplicates Z: 8 5.587 1.700 0.317 0.393 0.714 0.571 CB 1.478 Z: 15 5.647 1.383 0.343 0.380 0.786 0.500 CB 1.175 Z: 7 3.840 1.868 0.338 0.388 0.667 0.500 CB 1.059 Z: 7 4.514 2.024 -0.035 0.678 0.833 0.667 CB 0.962 Z: 6 8.059 1.759 0.203 0.708 1.000 0.600 CB 1.411 8 residues pruned to eliminate duplicates Z: 8 2.413 1.401 0.151 0.265 0.714 0.286 N 1.035 Z: 7 6.605 1.658 0.143 0.809 0.833 0.667 CB 1.305 Z: 8 10.922 1.842 0.459 0.746 0.857 0.714 CB 1.439 5 residues pruned to eliminate duplicates Z: 8 5.186 1.579 0.513 0.462 0.857 0.571 CB 0.995 Z: 8 4.484 1.751 0.256 0.353 0.857 0.571 CB 1.054 8 residues pruned to eliminate duplicates Z: 6 2.500 1.662 0.539 0.343 0.600 0.400 CB 0.865 Z: 6 3.223 1.298 0.334 0.581 0.800 0.600 CB 0.963 Z: 24 15.400 2.011 0.415 0.561 0.739 0.435 CB 1.440 24 residues pruned to eliminate duplicates Z: 8 6.637 1.592 0.273 0.791 0.857 0.571 N 1.119 12 residues pruned to eliminate duplicates Z: 12 2.017 1.422 0.204 0.171 0.545 0.455 CB 0.970 Z: 7 7.634 1.807 0.572 0.653 0.833 0.500 CB 1.142 Z: 7 2.217 1.567 0.069 0.124 0.833 0.333 CB 1.038 5 residues pruned to eliminate duplicates Z: 8 2.528 1.429 0.242 0.421 0.857 0.714 N 0.682 Z: 6 5.256 1.657 0.403 0.471 0.800 0.600 CB 1.301 6 residues pruned to eliminate duplicates Z: 7 4.296 1.711 0.077 0.405 0.833 0.500 N 1.262 Z: 10 5.213 2.124 -0.168 0.836 0.889 0.889 CB 0.828 Z: 6 3.816 1.893 0.324 0.457 0.800 0.400 CB 0.890 Z: 7 3.545 1.070 0.466 0.754 1.000 0.500 O 0.736 Z: 9 10.310 1.926 0.636 0.801 0.875 0.750 CB 1.016 9 residues pruned to eliminate duplicates Z: 8 6.255 1.610 0.573 0.465 0.857 0.571 O 1.129 8 residues pruned to eliminate duplicates Z: 6 2.000 1.182 0.402 0.206 0.800 0.600 C 0.956 Z: 6 4.986 1.872 -0.142 0.457 1.000 0.400 CB 1.449 Z: 9 4.851 1.334 0.197 0.523 1.000 0.750 CB 1.050 8 residues pruned to eliminate duplicates Z: 8 3.655 1.893 0.690 0.286 0.714 0.714 CB 0.769 Z: 12 7.452 1.621 0.194 0.637 0.909 0.545 N 1.123 10 residues pruned to eliminate duplicates Z: 8 11.765 1.830 0.704 0.610 0.857 0.571 CB 1.499 Z: 8 3.053 1.493 0.527 0.348 0.857 0.429 CB 0.696 Z: 10 7.527 1.776 0.469 0.688 0.778 0.667 CB 1.041 10 residues pruned to eliminate duplicates 6 1.683 1.120 0.268 0.300 1.000 0.400 CB 0.663 ? Z: 15 17.791 2.155 0.550 0.616 0.857 0.571 CB 1.488 15 residues pruned to eliminate duplicates Z: 16 19.876 2.175 0.657 0.709 0.800 0.600 CB 1.472 16 residues pruned to eliminate duplicates Z: 19 25.877 2.172 0.504 0.824 0.944 0.778 CB 1.493 23 residues pruned to eliminate duplicates Z: 6 4.424 1.445 0.467 0.522 0.800 0.400 O 1.141 Z: 10 4.452 1.662 0.580 0.251 0.778 0.333 CB 0.968 Z: 6 4.919 1.475 0.208 0.850 1.000 0.800 CB 0.915 Z: 6 2.531 1.226 0.918 0.297 0.600 0.400 O 1.006 Z: 8 5.637 1.843 0.231 0.418 0.857 0.571 CB 1.193 Z: 9 5.149 1.859 0.461 0.511 0.750 0.375 CB 0.885 Z: 7 3.341 1.421 0.659 0.398 0.833 0.667 CB 0.773 Using tripeptides from previous cycle as seeds Z: 8 4.455 1.803 -0.087 0.435 1.000 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 8 5.619 1.815 0.103 0.411 1.000 0.571 CB 1.164 8 residues pruned to eliminate duplicates Z: 7 7.891 1.914 0.284 0.459 1.000 0.667 CB 1.367 9 residues pruned to eliminate duplicates Z: 6 3.823 1.533 0.277 0.354 1.000 1.000 CB 1.021 6 residues pruned to eliminate duplicates Z: 6 2.208 1.618 -0.062 0.437 0.800 0.800 CB 0.868 6 residues pruned to eliminate duplicates Z: 6 3.479 1.445 0.295 0.338 1.000 0.400 O 0.993 5 residues pruned to eliminate duplicates Z: 8 3.609 1.401 0.672 0.279 0.857 0.571 O 0.873 8 residues pruned to eliminate duplicates Z: 18 5.070 1.539 -0.013 0.311 0.882 0.294 N 1.132 16 residues pruned to eliminate duplicates Z: 6 4.428 2.202 0.261 0.453 0.800 0.600 CB 0.936 6 residues pruned to eliminate duplicates Z: 7 6.197 2.128 0.606 0.431 0.667 0.333 CB 1.192 7 residues pruned to eliminate duplicates Z: 7 7.552 2.311 0.557 0.294 0.833 0.667 CB 1.295 7 residues pruned to eliminate duplicates Z: 9 5.818 2.019 0.272 0.442 0.875 0.375 CB 0.972 15 residues pruned to eliminate duplicates Z: 12 13.462 2.075 0.375 0.550 1.000 0.636 CB 1.355 9 residues pruned to eliminate duplicates Z: 9 13.074 2.115 0.334 0.861 0.875 0.750 CB 1.375 9 residues pruned to eliminate duplicates Z: 11 19.371 1.875 0.621 0.865 1.000 0.900 CB 1.477 9 residues pruned to eliminate duplicates Z: 8 15.119 2.289 0.266 0.862 1.000 0.714 CB 1.449 8 residues pruned to eliminate duplicates Z: 12 9.755 1.958 0.636 0.544 0.636 0.273 N 1.383 12 residues pruned to eliminate duplicates Z: 12 10.282 1.858 0.528 0.634 0.818 0.636 CB 1.178 12 residues pruned to eliminate duplicates Z: 10 22.616 2.012 0.770 0.871 1.000 0.778 CB 1.544 14 residues pruned to eliminate duplicates Z: 9 5.567 1.237 0.758 0.537 0.875 0.375 CB 0.998 15 residues pruned to eliminate duplicates Z: 7 3.855 1.374 0.846 0.367 0.833 0.500 CA 0.859 7 residues pruned to eliminate duplicates Z: 15 7.318 1.974 0.165 0.445 0.786 0.714 CB 1.145 15 residues pruned to eliminate duplicates Z: 22 12.833 2.012 0.292 0.400 0.810 0.571 CB 1.479 20 residues pruned to eliminate duplicates Z: 6 7.173 1.841 0.237 0.636 1.000 0.600 O 1.240 5 residues pruned to eliminate duplicates Z: 19 16.856 2.118 0.521 0.512 0.944 0.556 CB 1.291 50 residues pruned to eliminate duplicates Z: 9 4.464 1.945 0.495 0.582 0.750 0.375 CB 0.669 9 residues pruned to eliminate duplicates Z: 18 7.555 2.027 0.350 0.514 0.882 0.235 CB 0.748 18 residues pruned to eliminate duplicates Z: 18 13.678 1.908 0.701 0.524 0.882 0.412 CB 1.131 25 residues pruned to eliminate duplicates Z: 10 10.332 2.087 1.048 0.751 0.778 0.556 CB 0.828 10 residues pruned to eliminate duplicates Z: 23 19.991 1.957 0.781 0.648 0.909 0.545 CB 1.172 27 residues pruned to eliminate duplicates Z: 17 17.769 1.939 1.011 0.909 0.938 0.562 CB 0.862 17 residues pruned to eliminate duplicates Z: 15 12.956 2.025 0.728 0.440 0.857 0.571 CB 1.229 15 residues pruned to eliminate duplicates Z: 17 12.839 1.965 0.609 0.655 0.875 0.688 CB 1.005 17 residues pruned to eliminate duplicates Z: 15 15.120 2.039 0.512 0.732 0.929 0.643 CB 1.146 15 residues pruned to eliminate duplicates Z: 21 11.866 1.897 0.620 0.560 0.750 0.450 CB 1.086 21 residues pruned to eliminate duplicates Z: 16 12.491 1.988 0.192 0.585 0.867 0.400 CB 1.447 16 residues pruned to eliminate duplicates Z: 12 6.972 1.855 0.765 0.296 0.727 0.364 CB 1.109 12 residues pruned to eliminate duplicates Z: 11 3.755 1.748 0.453 0.223 0.600 0.400 CB 1.079 11 residues pruned to eliminate duplicates Z: 10 4.452 1.727 0.439 0.226 0.667 0.444 CB 1.234 Z: 12 13.130 1.906 0.798 0.542 0.909 0.455 CB 1.220 22 residues pruned to eliminate duplicates Z: 9 8.746 2.048 0.615 0.614 0.875 0.625 CB 0.959 19 residues pruned to eliminate duplicates Z: 11 11.378 1.858 0.644 0.513 1.000 0.600 CB 1.163 11 residues pruned to eliminate duplicates Z: 11 10.699 1.837 0.543 0.524 1.000 0.500 CB 1.166 11 residues pruned to eliminate duplicates Z: 10 10.135 1.939 0.466 0.556 1.000 0.556 CB 1.125 10 residues pruned to eliminate duplicates Z: 10 11.204 2.099 0.583 0.521 0.889 0.333 CB 1.238 10 residues pruned to eliminate duplicates Z: 8 5.520 1.921 0.603 0.479 0.714 0.143 CB 0.968 8 residues pruned to eliminate duplicates Z: 6 2.633 1.629 0.699 0.294 0.600 0.200 CB 0.892 Z: 16 21.941 2.049 0.375 0.853 1.000 0.800 CB 1.487 16 residues pruned to eliminate duplicates Z: 17 14.599 1.978 0.555 0.644 0.875 0.688 CB 1.185 17 residues pruned to eliminate duplicates Z: 13 26.246 2.236 0.410 0.905 1.000 1.000 CB 1.710 13 residues pruned to eliminate duplicates Z: 12 22.512 2.390 0.370 0.719 1.000 0.636 CB 1.701 12 residues pruned to eliminate duplicates Z: 12 21.149 2.424 0.495 0.702 0.909 0.636 CB 1.610 19 residues pruned to eliminate duplicates Z: 19 26.215 2.241 0.488 0.816 0.944 0.833 CB 1.490 19 residues pruned to eliminate duplicates Z: 20 16.350 2.093 0.465 0.507 0.895 0.684 CB 1.358 20 residues pruned to eliminate duplicates Z: 17 18.288 2.137 0.464 0.543 1.000 0.625 CB 1.401 17 residues pruned to eliminate duplicates Z: 18 29.085 2.115 0.840 0.745 0.941 0.706 CB 1.547 18 residues pruned to eliminate duplicates Z: 16 29.079 2.222 0.862 0.705 1.000 0.800 CB 1.506 16 residues pruned to eliminate duplicates Z: 18 18.300 2.127 0.550 0.565 0.882 0.647 CB 1.434 12 residues pruned to eliminate duplicates Z: 18 29.861 2.286 0.519 0.885 1.000 0.882 CB 1.506 18 residues pruned to eliminate duplicates Z: 20 28.225 2.200 0.726 0.750 0.947 0.632 CB 1.439 20 residues pruned to eliminate duplicates Z: 20 26.080 2.162 0.604 0.834 1.000 0.737 CB 1.293 19 residues pruned to eliminate duplicates Z: 19 22.254 2.209 0.459 0.832 0.833 0.667 CB 1.466 19 residues pruned to eliminate duplicates Z: 10 11.345 2.061 0.648 0.709 0.778 0.333 CB 1.184 10 residues pruned to eliminate duplicates Z: 23 15.586 2.034 0.608 0.581 0.773 0.409 CB 1.216 23 residues pruned to eliminate duplicates Z: 18 21.416 2.252 0.487 0.802 0.824 0.765 CB 1.447 18 residues pruned to eliminate duplicates Z: 13 5.061 1.732 0.262 0.204 0.750 0.333 CB 1.266 11 residues pruned to eliminate duplicates Z: 6 6.314 1.608 0.355 0.600 1.000 0.600 O 1.178 7 residues pruned to eliminate duplicates Z: 8 3.446 1.398 0.108 0.477 1.000 0.429 O 0.861 7 residues pruned to eliminate duplicates Z: 7 3.856 1.545 0.104 0.396 1.000 0.667 O 1.030 7 residues pruned to eliminate duplicates Z: 10 3.505 1.940 0.192 0.102 0.556 0.111 CB 1.511 4 residues pruned to eliminate duplicates Z: 9 9.243 1.718 0.578 0.744 0.750 0.500 CB 1.292 9 residues pruned to eliminate duplicates Z: 11 8.598 1.808 0.557 0.758 0.800 0.500 CB 0.960 9 residues pruned to eliminate duplicates Z: 9 16.617 2.126 0.676 0.810 1.000 0.250 CB 1.258 9 residues pruned to eliminate duplicates Z: 10 15.219 1.952 0.417 0.861 1.000 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 12 10.995 1.892 0.611 0.486 0.909 0.364 CB 1.213 12 residues pruned to eliminate duplicates Z: 8 6.135 1.838 0.391 0.567 0.857 0.714 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 8.337 2.108 0.568 0.806 1.000 0.800 CB 0.864 6 residues pruned to eliminate duplicates Z: 11 6.676 1.944 0.214 0.572 0.800 0.500 CB 1.043 11 residues pruned to eliminate duplicates Z: 8 8.738 1.947 0.160 0.694 1.000 0.286 CB 1.225 8 residues pruned to eliminate duplicates Z: 11 11.215 1.798 0.162 0.832 1.000 0.500 N 1.275 11 residues pruned to eliminate duplicates Z: 11 9.928 1.804 0.048 0.844 0.900 0.800 CB 1.372 11 residues pruned to eliminate duplicates Z: 9 14.405 1.928 0.436 0.793 1.000 0.250 N 1.423 10 residues pruned to eliminate duplicates Z: 11 9.592 1.685 0.493 0.789 0.800 0.600 N 1.169 11 residues pruned to eliminate duplicates Z: 7 10.091 1.751 0.316 0.808 1.000 0.667 CA 1.367 7 residues pruned to eliminate duplicates Z: 12 9.795 1.694 0.352 0.675 0.909 0.455 N 1.207 12 residues pruned to eliminate duplicates Z: 6 7.327 1.680 0.082 0.849 1.000 0.800 N 1.336 6 residues pruned to eliminate duplicates Z: 7 2.029 1.719 -0.059 0.215 0.667 0.500 N 1.074 Z: 6 5.069 1.879 0.282 0.442 0.800 0.800 CB 1.249 6 1.426 1.734 0.238 0.229 0.400 0.400 N 1.019 ? Z: 20 22.481 2.180 0.332 0.802 0.947 0.842 CB 1.439 20 residues pruned to eliminate duplicates Z: 30 18.154 2.100 0.544 0.332 0.828 0.448 CB 1.511 37 residues pruned to eliminate duplicates Z: 15 21.047 2.207 0.456 0.836 0.857 0.643 CB 1.529 15 residues pruned to eliminate duplicates Z: 21 20.530 2.328 0.292 0.532 0.900 0.650 CB 1.643 21 residues pruned to eliminate duplicates Z: 23 23.039 2.386 0.375 0.567 0.864 0.545 CB 1.625 23 residues pruned to eliminate duplicates Z: 18 18.225 2.465 0.169 0.563 0.824 0.529 N 1.753 18 residues pruned to eliminate duplicates Z: 18 18.554 2.470 0.351 0.548 0.765 0.588 CB 1.682 18 residues pruned to eliminate duplicates Z: 22 14.793 2.101 0.403 0.563 0.810 0.429 N 1.273 22 residues pruned to eliminate duplicates Z: 24 29.597 2.415 0.427 0.656 0.870 0.652 CB 1.782 24 residues pruned to eliminate duplicates Z: 11 19.685 2.213 0.734 0.829 0.900 0.600 N 1.356 11 residues pruned to eliminate duplicates Z: 27 28.033 2.281 0.526 0.635 0.846 0.500 CB 1.645 27 residues pruned to eliminate duplicates Z: 26 26.776 2.283 0.528 0.642 0.840 0.640 CB 1.600 26 residues pruned to eliminate duplicates Z: 24 12.327 1.937 0.460 0.533 0.652 0.348 CB 1.350 24 residues pruned to eliminate duplicates Z: 27 26.672 2.314 0.459 0.664 0.769 0.615 CB 1.731 27 residues pruned to eliminate duplicates Z: 12 18.079 2.230 0.709 0.781 0.727 0.545 N 1.535 12 residues pruned to eliminate duplicates Z: 14 15.021 2.083 0.469 0.646 0.846 0.538 N 1.405 14 residues pruned to eliminate duplicates Z: 19 11.521 2.032 0.256 0.533 0.722 0.333 CB 1.426 19 residues pruned to eliminate duplicates Z: 39 28.025 2.148 0.363 0.630 0.868 0.579 CB 1.582 39 residues pruned to eliminate duplicates Z: 30 15.527 2.168 0.455 0.393 0.690 0.345 CB 1.486 39 residues pruned to eliminate duplicates Z: 10 10.898 1.839 0.434 0.770 0.889 0.667 N 1.220 10 residues pruned to eliminate duplicates Z: 24 14.499 1.967 0.449 0.549 0.783 0.348 CB 1.293 24 residues pruned to eliminate duplicates Z: 37 27.161 2.191 0.470 0.603 0.806 0.556 CB 1.582 37 residues pruned to eliminate duplicates Z: 10 10.172 1.814 0.586 0.746 0.889 0.556 N 1.065 10 residues pruned to eliminate duplicates Z: 8 10.558 2.034 0.364 0.671 0.857 0.286 N 1.433 8 residues pruned to eliminate duplicates Z: 9 9.175 1.831 0.370 0.822 1.000 0.625 N 0.978 9 residues pruned to eliminate duplicates Z: 9 8.791 1.924 0.622 0.659 0.750 0.500 N 1.145 9 residues pruned to eliminate duplicates Z: 13 11.148 1.614 0.505 0.761 1.000 0.500 N 1.051 13 residues pruned to eliminate duplicates Z: 11 11.504 1.892 0.445 0.667 0.900 0.600 N 1.266 10 residues pruned to eliminate duplicates Z: 13 11.158 1.739 0.344 0.736 1.000 0.417 N 1.115 13 residues pruned to eliminate duplicates 223 residues left after pruning, divided into chains as follows: A: 7 B: 13 C: 8 D: 7 E: 7 F: 6 G: 7 H: 14 I: 10 J: 45 K: 25 L: 14 M: 10 N: 11 O: 39 CC for partial structure against native data = 13.56 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.588, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.700, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.676, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.669, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.664, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.659, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.655, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.651, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3550 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 26.882 2.305 0.595 0.944 1.000 1.000 CB 1.463 B: 11 12.010 2.339 0.354 0.444 0.800 0.700 CB 1.588 C: 16 17.878 1.967 0.221 0.851 0.933 0.867 CB 1.525 D: 18 34.473 2.256 0.782 0.834 1.000 0.647 CB 1.559 13 residues pruned to eliminate duplicates E: 19 30.446 2.248 0.711 0.824 0.889 0.722 CB 1.585 18 residues pruned to eliminate duplicates F: 11 11.125 2.036 0.736 0.834 1.000 0.700 CB 0.746 11 residues pruned to eliminate duplicates G: 10 8.686 1.868 0.532 0.700 1.000 0.667 CB 0.844 H: 8 8.641 2.009 0.648 0.701 0.857 0.571 CB 0.958 I: 6 12.105 2.356 0.177 0.845 1.000 0.800 N 1.452 J: 14 7.653 1.735 0.506 0.467 0.692 0.462 CB 1.214 K: 8 9.289 1.991 0.306 0.735 0.857 0.429 CB 1.276 6 residues pruned to eliminate duplicates L: 15 18.450 2.156 0.603 0.846 0.929 0.786 CB 1.142 M: 6 2.100 2.061 0.166 0.651 0.800 0.800 CB 0.424 N: 11 4.355 1.719 0.231 0.156 0.700 0.500 CB 1.416 O: 6 5.206 1.987 0.326 0.385 0.800 0.800 CB 1.248 P: 10 6.587 2.371 0.291 0.356 0.556 0.444 CB 1.508 Q: 9 15.508 1.975 0.963 0.825 0.875 0.750 CB 1.220 R: 8 5.038 2.077 -0.028 0.614 1.000 0.429 CB 0.847 S: 17 16.224 1.995 0.561 0.793 0.938 0.688 CB 1.075 15 residues pruned to eliminate duplicates T: 12 8.262 2.120 0.298 0.788 0.818 0.545 CB 0.859 U: 11 7.571 2.095 0.317 0.826 1.000 0.700 CB 0.655 11 residues pruned to eliminate duplicates V: 9 16.739 2.056 0.516 0.810 1.000 0.750 CB 1.450 W: 17 32.305 2.365 0.562 0.840 0.938 0.688 CB 1.742 18 residues pruned to eliminate duplicates X: 7 3.308 2.001 0.110 0.635 0.667 0.500 CB 0.803 Y: 9 10.934 1.888 0.578 0.815 0.875 0.625 CB 1.128 10 residues pruned to eliminate duplicates Z: 6 5.696 2.127 0.247 0.464 0.600 0.400 CB 1.660 Z: 13 23.527 2.129 0.388 0.844 1.000 0.833 CA 1.710 13 residues pruned to eliminate duplicates Z: 7 6.940 1.826 0.350 0.798 0.833 0.667 C 1.062 7 residues pruned to eliminate duplicates Z: 16 6.248 1.753 -0.087 0.317 0.933 0.600 CB 1.322 Z: 10 7.550 1.726 0.954 0.536 0.667 0.333 CB 1.080 Z: 13 10.303 1.870 0.622 0.427 0.833 0.583 CB 1.270 Z: 19 22.135 2.140 0.611 0.869 0.944 0.333 CB 1.171 19 residues pruned to eliminate duplicates Z: 6 5.532 1.705 0.966 0.408 0.800 0.600 N 1.015 Z: 9 7.323 1.899 0.255 0.833 0.875 0.750 CB 0.932 Z: 19 24.366 2.179 0.347 0.872 1.000 0.889 CB 1.427 19 residues pruned to eliminate duplicates Z: 12 6.841 1.721 0.500 0.432 0.727 0.455 CB 1.179 8 residues pruned to eliminate duplicates Z: 8 8.243 2.265 0.657 0.781 0.857 0.571 CB 0.756 8 residues pruned to eliminate duplicates Z: 15 20.789 2.170 0.249 0.878 1.000 0.929 CB 1.487 15 residues pruned to eliminate duplicates Z: 16 20.490 2.119 0.407 0.853 0.933 0.733 CB 1.405 16 residues pruned to eliminate duplicates Z: 9 15.636 2.049 0.634 0.826 1.000 0.750 CB 1.245 9 residues pruned to eliminate duplicates Z: 6 9.482 2.334 -0.148 0.867 1.000 0.600 CB 1.559 6 residues pruned to eliminate duplicates Z: 7 5.466 1.915 0.261 0.665 0.833 0.667 CB 0.952 7 residues pruned to eliminate duplicates Z: 9 7.119 1.979 0.687 0.413 0.750 0.500 CB 1.100 10 residues pruned to eliminate duplicates Z: 6 6.666 2.084 0.790 0.804 1.000 1.000 CB 0.612 Z: 7 4.176 1.585 0.184 0.363 0.833 0.500 C 1.263 Z: 9 11.739 1.974 0.331 0.772 0.875 0.750 N 1.419 9 residues pruned to eliminate duplicates Z: 8 4.182 1.628 0.425 0.368 0.714 0.286 CB 1.099 6 1.537 2.085 0.408 0.699 0.800 0.800 CB 0.244 ? Z: 10 19.994 2.268 0.823 0.900 1.000 0.778 CB 1.151 11 residues pruned to eliminate duplicates Z: 12 13.301 2.283 0.431 0.346 0.818 0.545 CB 1.773 11 residues pruned to eliminate duplicates Z: 8 10.770 2.053 0.548 0.772 0.714 0.714 CB 1.410 6 residues pruned to eliminate duplicates Z: 8 10.858 2.050 0.536 0.554 0.857 0.714 CB 1.443 8 residues pruned to eliminate duplicates Z: 7 7.725 2.070 -0.003 0.823 1.000 1.000 CB 1.155 10 residues pruned to eliminate duplicates Z: 7 5.974 1.874 0.516 0.398 0.833 0.500 CB 1.148 6 residues pruned to eliminate duplicates Z: 6 2.483 1.804 0.151 0.100 0.800 0.200 CB 1.114 Z: 13 14.772 2.143 0.351 0.685 0.750 0.500 CB 1.657 13 residues pruned to eliminate duplicates Z: 9 8.489 1.745 0.303 0.562 0.875 0.375 N 1.420 9 residues pruned to eliminate duplicates Z: 7 3.812 1.587 0.435 0.516 0.667 0.333 N 1.009 Z: 10 4.723 1.883 0.180 0.385 0.889 0.667 CB 0.900 Z: 6 6.323 1.673 0.672 0.622 0.800 0.400 N 1.126 Z: 12 15.452 2.141 0.673 0.857 1.000 0.545 CB 0.958 12 residues pruned to eliminate duplicates Z: 12 4.252 1.996 -0.070 0.326 0.727 0.273 CB 1.150 9 residues pruned to eliminate duplicates Z: 8 3.930 1.979 0.433 0.212 0.571 0.429 CB 1.288 Z: 9 3.748 1.844 1.007 0.613 0.500 0.375 CB 0.644 9 residues pruned to eliminate duplicates Z: 18 28.511 2.200 0.602 0.849 1.000 0.765 CB 1.454 25 residues pruned to eliminate duplicates Z: 7 2.883 1.746 0.113 0.409 0.833 0.667 CB 0.799 Z: 18 28.577 2.280 0.675 0.844 0.941 0.765 CB 1.435 18 residues pruned to eliminate duplicates Z: 12 4.633 1.953 0.140 0.622 0.727 0.545 CB 0.769 12 residues pruned to eliminate duplicates Z: 7 3.809 1.394 0.293 0.398 1.000 0.833 O 0.961 7 1.686 1.571 -0.079 0.348 0.833 0.333 CB 0.673 ? Z: 6 2.239 1.641 -0.183 0.383 0.600 0.600 CB 1.408 Z: 10 11.897 1.827 0.442 0.773 1.000 0.667 CB 1.183 9 residues pruned to eliminate duplicates Z: 6 3.163 1.881 0.244 0.480 0.600 0.400 CB 1.028 Z: 8 3.478 1.951 0.484 0.299 0.714 0.286 CB 0.796 Z: 11 4.498 1.868 0.023 0.305 0.800 0.500 CB 1.156 8 residues pruned to eliminate duplicates Z: 11 6.374 1.824 0.073 0.635 0.800 0.700 CB 1.134 Z: 9 2.599 1.521 0.181 0.206 0.625 0.250 CB 1.160 Z: 6 3.936 1.766 0.114 0.294 0.800 0.400 CB 1.410 6 residues pruned to eliminate duplicates Z: 27 9.587 1.909 0.440 0.350 0.731 0.269 CB 1.101 19 residues pruned to eliminate duplicates Z: 8 8.192 2.014 0.468 0.467 0.857 0.857 CB 1.264 8 residues pruned to eliminate duplicates Z: 10 5.684 1.827 0.049 0.769 0.778 0.556 CB 1.002 10 residues pruned to eliminate duplicates Z: 6 3.309 1.747 0.787 0.353 0.600 0.400 CB 0.926 Z: 8 6.798 2.086 0.100 0.592 1.000 0.571 CB 1.025 Z: 10 6.915 1.960 0.270 0.583 0.778 0.333 CB 1.100 15 residues pruned to eliminate duplicates 6 1.980 1.316 0.376 0.438 0.600 0.600 N 0.868 ? Z: 8 8.236 1.884 0.068 0.556 1.000 0.857 CB 1.465 Z: 7 9.437 2.115 0.307 0.808 1.000 0.833 CB 1.065 Z: 10 9.965 1.864 0.329 0.823 1.000 0.667 CB 1.013 10 residues pruned to eliminate duplicates Z: 8 8.115 1.905 0.622 0.790 1.000 0.714 CB 0.769 9 residues pruned to eliminate duplicates Z: 7 6.274 1.322 0.570 0.785 1.000 1.000 C 0.960 Z: 8 3.112 1.722 0.427 0.224 0.429 0.286 N 1.544 Z: 8 3.075 1.629 0.244 0.295 0.857 0.429 CB 0.842 7 residues pruned to eliminate duplicates 6 1.318 1.242 0.449 0.287 0.800 0.400 CB 0.521 ? Z: 24 15.954 2.177 0.485 0.376 0.870 0.391 CB 1.350 18 residues pruned to eliminate duplicates Z: 10 3.845 1.944 0.279 0.189 0.667 0.444 CB 1.122 10 residues pruned to eliminate duplicates Z: 11 15.482 1.901 0.397 0.807 1.000 0.500 N 1.410 11 residues pruned to eliminate duplicates Z: 8 5.983 1.763 0.495 0.587 0.857 0.571 CB 0.921 8 residues pruned to eliminate duplicates Z: 8 5.451 1.621 0.250 0.338 0.857 0.286 CB 1.415 Z: 7 3.614 1.717 0.103 0.563 0.833 0.500 CB 0.880 Z: 6 3.926 1.672 0.537 0.593 0.800 0.600 CB 0.781 Z: 7 6.112 1.643 0.019 0.624 1.000 0.500 O 1.326 Z: 7 4.688 1.713 0.922 0.269 0.667 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 6 3.486 1.599 0.361 0.450 0.800 0.600 CB 0.943 Z: 8 14.091 2.454 0.659 0.575 1.000 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 11 9.885 2.151 0.642 0.817 0.900 0.600 CB 0.747 11 residues pruned to eliminate duplicates Z: 19 27.294 2.142 0.807 0.838 0.944 0.611 CB 1.315 19 residues pruned to eliminate duplicates Z: 7 3.571 1.803 0.313 0.381 0.667 0.500 CB 1.049 Z: 6 6.462 1.712 0.663 0.810 0.600 0.400 CB 1.291 6 residues pruned to eliminate duplicates Z: 8 4.688 1.566 0.159 0.401 0.857 0.571 CB 1.265 Z: 10 4.498 1.564 1.409 0.271 0.556 0.444 CB 0.929 Z: 16 13.695 2.058 0.333 0.834 0.933 0.800 CB 1.035 11 residues pruned to eliminate duplicates Z: 14 16.036 2.121 0.342 0.756 0.769 0.462 CB 1.616 14 residues pruned to eliminate duplicates Z: 9 6.179 1.678 0.338 0.440 0.875 0.750 N 1.183 7 residues pruned to eliminate duplicates Z: 8 4.192 1.718 0.415 0.319 0.714 0.286 CB 1.113 Z: 10 9.504 1.955 0.277 0.662 0.889 0.667 CB 1.228 10 residues pruned to eliminate duplicates 8 1.844 1.317 0.135 0.179 0.714 0.429 N 0.962 ? Z: 14 5.127 1.898 0.291 0.462 0.769 0.538 CB 0.784 7 1.451 1.387 0.229 0.387 0.833 0.500 O 0.470 ? Z: 8 10.563 2.005 0.711 0.750 1.000 0.857 CB 0.931 8 residues pruned to eliminate duplicates Z: 6 6.645 2.077 0.235 0.697 1.000 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 13 7.413 1.577 0.604 0.361 0.833 0.500 CB 1.179 Z: 7 3.082 1.300 0.086 0.550 0.833 0.833 N 1.018 Z: 10 2.402 1.580 -0.031 0.353 0.889 0.556 N 0.689 Z: 6 3.221 1.551 0.601 0.376 0.800 0.600 O 0.828 Z: 7 2.599 1.345 0.295 0.503 0.833 0.500 CB 0.729 Z: 9 6.744 1.478 0.888 0.382 0.875 0.625 N 1.106 9 residues pruned to eliminate duplicates Z: 7 6.845 1.883 0.487 0.740 0.833 0.833 CB 0.966 5 residues pruned to eliminate duplicates Z: 11 4.430 1.671 0.088 0.462 0.900 0.500 CB 0.890 14 residues pruned to eliminate duplicates Z: 8 2.793 1.996 -0.180 0.713 1.000 0.714 CB 0.531 6 residues pruned to eliminate duplicates Z: 6 2.582 1.180 0.613 0.829 1.000 1.000 N 0.457 Z: 6 7.092 1.915 0.283 0.804 0.800 0.800 CB 1.238 6 residues pruned to eliminate duplicates Z: 9 8.667 1.813 0.257 0.624 0.875 0.625 O 1.368 9 residues pruned to eliminate duplicates 6 1.907 1.318 0.752 0.578 0.800 0.400 CB 0.428 ? Z: 7 4.419 1.342 0.739 0.486 0.833 0.333 N 0.941 Z: 7 2.040 1.337 0.191 0.249 0.833 0.500 CB 0.838 6 1.640 1.279 0.218 0.307 0.800 0.600 CB 0.729 ? 9 0.969 0.937 0.465 0.245 0.750 0.500 N 0.447 ? Z: 14 12.333 2.082 0.485 0.463 0.846 0.615 CB 1.357 25 residues pruned to eliminate duplicates Z: 9 3.036 1.340 0.711 0.281 0.625 0.375 CB 0.958 Z: 18 17.657 2.165 0.335 0.813 0.941 0.706 CB 1.200 18 residues pruned to eliminate duplicates Z: 6 3.857 1.152 1.453 0.550 0.800 0.600 CB 0.726 Z: 8 4.054 1.721 0.997 0.075 0.714 0.429 N 1.086 Z: 7 3.776 1.174 0.326 0.714 1.000 0.667 CB 0.816 Z: 6 3.507 1.135 0.927 0.649 0.800 0.800 N 0.781 Z: 6 4.303 1.940 0.693 0.438 0.800 0.600 CB 0.781 Z: 10 7.744 1.899 0.565 0.480 0.778 0.444 CB 1.139 11 residues pruned to eliminate duplicates Z: 11 4.855 1.732 0.263 0.439 0.700 0.700 CB 1.068 Z: 9 3.683 1.702 0.292 0.519 0.875 0.750 CB 0.664 Z: 10 3.421 1.516 0.449 0.299 0.667 0.222 CB 0.974 Using tripeptides from previous cycle as seeds Z: 11 10.280 1.933 0.606 0.384 0.900 0.400 CB 1.316 11 residues pruned to eliminate duplicates Z: 10 9.852 2.009 0.766 0.415 0.889 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 6 6.054 2.156 0.411 0.245 0.800 0.600 CB 1.494 6 residues pruned to eliminate duplicates Z: 11 6.964 1.847 0.375 0.364 0.800 0.500 CB 1.255 11 residues pruned to eliminate duplicates Z: 8 6.200 2.162 0.124 0.432 0.714 0.714 CB 1.450 14 residues pruned to eliminate duplicates Z: 6 5.271 1.588 0.689 0.438 0.800 0.800 CA 1.170 6 residues pruned to eliminate duplicates Z: 6 7.728 1.959 0.548 0.355 1.000 1.000 CA 1.334 7 residues pruned to eliminate duplicates Z: 6 2.809 1.331 0.600 0.268 0.800 0.400 O 0.960 Z: 6 8.116 1.890 0.151 0.558 1.000 0.600 N 1.577 6 residues pruned to eliminate duplicates Z: 8 6.370 1.916 -0.076 0.594 0.857 0.714 N 1.450 8 residues pruned to eliminate duplicates Z: 11 6.955 1.929 -0.089 0.575 0.900 0.800 CB 1.294 12 residues pruned to eliminate duplicates Z: 7 4.251 1.841 0.116 0.402 0.833 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 13 10.220 1.943 0.196 0.437 1.000 0.417 CB 1.355 15 residues pruned to eliminate duplicates Z: 10 15.025 2.088 0.269 0.805 0.889 0.778 CB 1.629 8 residues pruned to eliminate duplicates Z: 11 15.282 1.886 0.533 0.825 0.900 0.700 CB 1.402 10 residues pruned to eliminate duplicates Z: 9 18.627 2.144 0.435 0.866 1.000 0.750 CB 1.567 11 residues pruned to eliminate duplicates Z: 8 17.708 2.360 0.566 0.814 0.857 0.429 CB 1.607 8 residues pruned to eliminate duplicates Z: 10 8.361 2.000 0.330 0.629 0.889 0.444 CB 1.045 10 residues pruned to eliminate duplicates Z: 13 9.364 2.127 0.393 0.550 0.750 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 12 10.845 1.937 0.476 0.667 0.727 0.455 CB 1.348 12 residues pruned to eliminate duplicates Z: 11 12.357 1.926 0.582 0.674 0.700 0.500 CB 1.560 11 residues pruned to eliminate duplicates Z: 16 6.528 2.001 0.217 0.416 0.733 0.467 CB 1.030 22 residues pruned to eliminate duplicates Z: 6 5.364 1.930 0.473 0.457 1.000 0.800 CB 0.882 6 residues pruned to eliminate duplicates Z: 15 8.221 2.098 0.399 0.450 0.786 0.357 CB 1.004 9 residues pruned to eliminate duplicates Z: 6 2.898 1.536 0.409 0.314 0.800 0.600 CB 0.920 6 residues pruned to eliminate duplicates Z: 18 5.986 1.975 0.198 0.404 0.824 0.529 CB 0.824 17 residues pruned to eliminate duplicates Z: 8 7.386 1.956 0.397 0.420 0.714 0.714 CB 1.555 Z: 14 13.602 2.123 0.346 0.741 1.000 0.692 CB 1.063 22 residues pruned to eliminate duplicates Z: 21 9.971 2.045 0.131 0.425 0.800 0.350 CB 1.302 24 residues pruned to eliminate duplicates Z: 18 20.004 2.124 0.446 0.850 1.000 0.765 CB 1.170 24 residues pruned to eliminate duplicates Z: 14 16.004 2.144 0.463 0.898 1.000 0.846 CB 1.012 14 residues pruned to eliminate duplicates Z: 10 8.401 2.022 0.750 0.615 0.667 0.333 N 1.064 10 residues pruned to eliminate duplicates Z: 22 12.672 2.052 0.479 0.622 0.905 0.476 CB 0.897 22 residues pruned to eliminate duplicates Z: 14 16.494 2.112 0.625 0.653 0.923 0.538 CB 1.252 14 residues pruned to eliminate duplicates Z: 30 16.553 2.115 0.456 0.564 0.966 0.517 CB 0.972 29 residues pruned to eliminate duplicates Z: 16 13.266 2.176 0.703 0.850 0.933 0.733 CB 0.734 16 residues pruned to eliminate duplicates Z: 24 11.417 2.040 0.485 0.524 0.783 0.522 CB 0.981 20 residues pruned to eliminate duplicates Z: 19 21.272 2.027 0.765 0.854 0.944 0.667 CB 1.096 27 residues pruned to eliminate duplicates Z: 16 18.859 2.195 0.742 0.860 0.933 0.600 CB 1.004 16 residues pruned to eliminate duplicates Z: 25 15.631 2.086 0.686 0.559 0.833 0.458 CB 1.028 17 residues pruned to eliminate duplicates Z: 15 18.155 2.152 0.812 0.789 0.929 0.500 CB 1.040 15 residues pruned to eliminate duplicates Z: 10 4.532 1.918 0.467 0.249 0.667 0.444 CB 1.075 10 residues pruned to eliminate duplicates Z: 10 8.872 1.984 0.643 0.363 0.889 0.333 CB 1.182 12 residues pruned to eliminate duplicates Z: 6 2.759 2.090 -0.010 0.554 0.600 0.200 CB 0.942 Z: 9 6.660 1.995 0.407 0.652 1.000 0.625 CB 0.729 15 residues pruned to eliminate duplicates Z: 10 8.841 2.003 0.519 0.701 1.000 0.444 CB 0.806 9 residues pruned to eliminate duplicates Z: 9 13.066 2.012 0.468 0.726 1.000 0.750 CB 1.276 10 residues pruned to eliminate duplicates Z: 7 9.643 1.937 0.582 0.725 0.833 0.167 CB 1.258 7 residues pruned to eliminate duplicates Z: 8 13.010 2.097 0.799 0.639 1.000 0.286 CB 1.144 10 residues pruned to eliminate duplicates Z: 6 6.196 1.975 1.366 0.650 0.600 0.200 CB 0.859 Z: 15 3.712 1.668 0.310 0.268 0.714 0.429 CB 0.827 Z: 21 28.634 2.177 0.673 0.791 1.000 0.700 CB 1.361 28 residues pruned to eliminate duplicates Z: 18 31.638 2.287 0.743 0.877 0.941 0.706 CB 1.486 18 residues pruned to eliminate duplicates Z: 13 20.196 2.271 0.574 0.723 0.917 0.750 CB 1.455 13 residues pruned to eliminate duplicates Z: 22 24.291 2.219 0.427 0.697 0.905 0.524 CB 1.547 22 residues pruned to eliminate duplicates Z: 11 27.278 2.449 0.779 0.724 0.900 0.800 CB 1.797 11 residues pruned to eliminate duplicates Z: 20 22.519 2.095 0.631 0.649 0.842 0.579 N 1.564 20 residues pruned to eliminate duplicates Z: 23 28.140 2.212 0.724 0.700 0.864 0.500 CB 1.519 25 residues pruned to eliminate duplicates Z: 19 36.619 2.217 0.975 0.901 1.000 0.722 CB 1.407 19 residues pruned to eliminate duplicates Z: 13 22.695 2.327 0.998 0.646 0.833 0.583 CB 1.476 13 residues pruned to eliminate duplicates Z: 19 21.160 2.169 0.646 0.650 0.889 0.500 CB 1.366 19 residues pruned to eliminate duplicates Z: 17 21.196 2.217 0.814 0.561 0.938 0.438 CB 1.326 17 residues pruned to eliminate duplicates Z: 16 31.603 2.281 0.839 0.739 0.933 0.467 N 1.683 16 residues pruned to eliminate duplicates Z: 19 30.725 2.313 0.722 0.776 0.944 0.667 CB 1.509 26 residues pruned to eliminate duplicates Z: 19 33.681 2.250 0.706 0.828 0.944 0.722 CB 1.648 18 residues pruned to eliminate duplicates Z: 20 30.918 2.179 0.613 0.865 0.947 0.737 CB 1.560 20 residues pruned to eliminate duplicates Z: 24 21.721 2.118 0.524 0.606 0.870 0.435 CB 1.459 24 residues pruned to eliminate duplicates Z: 18 22.746 2.230 0.732 0.686 0.765 0.353 CB 1.575 18 residues pruned to eliminate duplicates Z: 14 19.059 2.305 0.576 0.486 0.846 0.615 N 1.744 14 residues pruned to eliminate duplicates Z: 19 22.314 2.215 0.397 0.800 0.889 0.722 CB 1.471 19 residues pruned to eliminate duplicates Z: 8 4.317 1.335 0.604 0.342 0.857 0.143 O 1.055 5 residues pruned to eliminate duplicates 6 1.522 1.263 -0.057 0.610 0.800 0.200 O 0.643 ? Z: 10 15.771 1.998 0.235 0.868 1.000 0.778 CB 1.557 11 residues pruned to eliminate duplicates Z: 9 13.466 2.194 0.365 0.855 1.000 0.625 CB 1.173 8 residues pruned to eliminate duplicates Z: 10 15.855 2.107 0.299 0.789 1.000 0.444 CB 1.497 10 residues pruned to eliminate duplicates Z: 9 14.835 2.013 0.917 0.787 1.000 0.750 CB 1.056 9 residues pruned to eliminate duplicates Z: 8 16.023 2.145 0.451 0.772 1.000 0.429 CB 1.530 8 residues pruned to eliminate duplicates Z: 8 19.696 2.114 0.797 0.778 1.000 0.571 CB 1.532 8 residues pruned to eliminate duplicates Z: 14 13.189 2.010 0.563 0.547 0.769 0.462 CB 1.446 14 residues pruned to eliminate duplicates Z: 10 7.145 1.928 0.221 0.548 0.778 0.444 N 1.242 10 residues pruned to eliminate duplicates Z: 9 15.861 2.130 0.226 0.844 1.000 0.625 CB 1.598 9 residues pruned to eliminate duplicates Z: 11 14.154 1.803 0.449 0.871 1.000 0.800 CB 1.249 10 residues pruned to eliminate duplicates Z: 10 11.238 2.042 0.284 0.790 0.889 0.667 CB 1.246 10 residues pruned to eliminate duplicates Z: 9 13.418 2.066 0.273 0.703 1.000 0.500 N 1.499 9 residues pruned to eliminate duplicates Z: 10 11.621 1.978 0.315 0.718 0.889 0.556 CB 1.375 10 residues pruned to eliminate duplicates Z: 12 11.243 1.887 0.281 0.681 1.000 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 6 8.933 1.693 0.876 0.845 0.800 0.600 CB 1.169 6 residues pruned to eliminate duplicates Z: 7 7.377 1.740 0.487 0.800 0.833 0.500 CB 1.074 7 residues pruned to eliminate duplicates Z: 20 20.009 2.178 0.276 0.549 0.947 0.684 CB 1.662 30 residues pruned to eliminate duplicates Z: 7 7.763 1.698 0.696 0.473 1.000 0.833 CB 1.131 7 residues pruned to eliminate duplicates Z: 16 17.150 2.384 0.309 0.425 0.867 0.733 CB 1.771 16 residues pruned to eliminate duplicates Z: 15 13.459 2.273 0.543 0.361 0.786 0.500 CB 1.516 15 residues pruned to eliminate duplicates Z: 17 17.770 2.242 0.373 0.534 0.938 0.562 CB 1.489 19 residues pruned to eliminate duplicates Z: 6 6.944 2.001 0.232 0.344 1.000 0.400 CA 1.492 Z: 7 7.911 1.649 0.553 0.408 1.000 0.500 CB 1.388 6 residues pruned to eliminate duplicates Z: 19 17.820 2.108 0.283 0.729 0.833 0.611 CB 1.517 26 residues pruned to eliminate duplicates Z: 18 16.369 2.343 0.305 0.541 0.882 0.647 CB 1.414 17 residues pruned to eliminate duplicates Z: 9 11.527 2.150 0.535 0.719 0.875 0.625 CB 1.158 9 residues pruned to eliminate duplicates Z: 25 18.327 2.225 0.450 0.450 0.833 0.500 CB 1.465 25 residues pruned to eliminate duplicates Z: 22 13.132 2.244 0.298 0.361 0.810 0.476 CB 1.412 22 residues pruned to eliminate duplicates Z: 17 16.680 2.377 0.323 0.487 0.875 0.500 CB 1.536 17 residues pruned to eliminate duplicates Z: 29 22.632 2.175 0.350 0.536 0.893 0.643 CB 1.574 26 residues pruned to eliminate duplicates Z: 14 17.539 2.158 0.321 0.845 0.923 0.846 CB 1.375 14 residues pruned to eliminate duplicates Z: 10 12.916 2.007 0.394 0.688 0.889 0.889 CB 1.457 10 residues pruned to eliminate duplicates Z: 30 19.904 2.103 0.451 0.543 0.793 0.759 CB 1.464 29 residues pruned to eliminate duplicates Z: 16 18.838 2.003 0.617 0.709 0.933 0.733 CB 1.331 16 residues pruned to eliminate duplicates Z: 24 16.331 2.243 0.321 0.528 0.739 0.522 CB 1.513 24 residues pruned to eliminate duplicates Z: 6 8.943 2.109 0.511 0.725 0.800 0.400 CB 1.281 6 residues pruned to eliminate duplicates Z: 27 15.121 2.208 0.446 0.455 0.731 0.423 CB 1.330 27 residues pruned to eliminate duplicates Z: 9 9.279 2.059 0.653 0.641 0.875 0.375 CB 0.965 9 residues pruned to eliminate duplicates Z: 10 8.161 2.047 0.335 0.562 0.778 0.444 CB 1.205 10 residues pruned to eliminate duplicates Z: 22 12.415 1.918 0.314 0.506 0.810 0.429 CB 1.320 25 residues pruned to eliminate duplicates Z: 6 5.143 1.441 0.522 0.389 1.000 0.400 CA 1.180 6 residues pruned to eliminate duplicates Z: 13 7.848 1.857 0.583 0.183 0.917 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 11 8.294 1.969 0.234 0.230 1.000 0.300 CB 1.480 11 residues pruned to eliminate duplicates Z: 33 17.898 2.177 0.251 0.537 0.812 0.625 CB 1.379 33 residues pruned to eliminate duplicates Z: 18 12.820 2.005 0.370 0.527 0.824 0.412 CB 1.338 18 residues pruned to eliminate duplicates Z: 16 9.156 1.943 0.496 0.442 0.667 0.267 N 1.295 16 residues pruned to eliminate duplicates Z: 10 6.140 1.877 0.361 0.536 0.778 0.556 N 0.994 10 residues pruned to eliminate duplicates Z: 22 12.942 1.943 0.497 0.481 0.810 0.524 CB 1.223 22 residues pruned to eliminate duplicates Z: 23 15.396 2.033 0.420 0.562 0.909 0.636 CB 1.178 23 residues pruned to eliminate duplicates Z: 9 15.089 1.882 0.674 0.851 1.000 1.000 N 1.254 9 residues pruned to eliminate duplicates Z: 12 9.647 1.894 0.519 0.617 0.818 0.364 N 1.106 12 residues pruned to eliminate duplicates Z: 11 7.635 1.850 0.329 0.609 0.900 0.600 N 0.984 10 residues pruned to eliminate duplicates Z: 13 12.660 1.897 0.432 0.695 0.917 0.500 CB 1.228 13 residues pruned to eliminate duplicates 218 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 11 D: 7 E: 8 F: 7 G: 7 H: 6 I: 13 J: 9 K: 40 L: 19 M: 15 N: 10 O: 10 P: 39 CC for partial structure against native data = 13.90 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.586, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.697, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.647, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3481 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 633 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 26.525 2.326 0.495 0.868 1.000 0.706 CB 1.352 B: 15 29.390 2.331 0.678 0.821 0.929 0.786 CB 1.638 16 residues pruned to eliminate duplicates C: 12 21.578 2.349 0.273 0.868 1.000 0.818 CB 1.591 12 residues pruned to eliminate duplicates D: 17 25.903 2.410 0.221 0.868 1.000 0.875 CB 1.609 17 residues pruned to eliminate duplicates E: 14 12.776 2.012 0.328 0.751 0.923 0.462 CB 1.149 F: 8 5.825 2.151 0.357 0.421 0.714 0.714 CB 1.147 G: 18 30.944 2.324 0.704 0.806 0.941 0.647 CB 1.542 17 residues pruned to eliminate duplicates H: 9 10.379 2.044 0.433 0.839 0.875 0.875 CB 1.069 I: 16 9.531 2.216 0.256 0.352 0.800 0.667 CB 1.297 J: 6 4.622 1.990 0.164 0.346 0.800 0.800 CB 1.318 K: 7 3.256 1.932 -0.035 0.462 0.667 0.667 N 1.111 L: 9 8.388 1.881 0.171 0.434 0.875 0.500 N 1.648 M: 10 9.388 2.370 0.311 0.518 0.778 0.667 CB 1.272 N: 10 8.342 1.820 0.515 0.610 0.778 0.667 CB 1.167 9 residues pruned to eliminate duplicates O: 6 4.961 1.633 0.307 0.500 1.000 0.400 CB 1.039 P: 19 15.414 2.222 0.195 0.459 0.889 0.556 N 1.604 18 residues pruned to eliminate duplicates Q: 18 24.459 2.085 0.811 0.832 0.882 0.647 CB 1.337 8 residues pruned to eliminate duplicates R: 19 27.289 2.269 0.463 0.912 1.000 0.833 CB 1.372 19 residues pruned to eliminate duplicates S: 7 7.842 2.034 0.037 0.735 1.000 0.500 N 1.228 T: 7 11.667 1.946 0.900 0.777 1.000 0.667 CB 1.009 U: 8 12.598 2.100 0.419 0.767 1.000 0.857 CB 1.261 V: 11 11.438 2.172 0.661 0.803 0.800 0.500 CB 0.962 W: 24 11.625 2.152 0.330 0.472 0.783 0.348 CB 1.113 17 residues pruned to eliminate duplicates X: 11 12.863 2.138 0.534 0.808 1.000 0.600 CB 0.948 11 residues pruned to eliminate duplicates Y: 17 20.246 1.974 1.100 0.857 0.938 0.562 CB 0.960 17 residues pruned to eliminate duplicates Z: 14 20.988 2.239 0.834 0.864 0.923 0.615 CB 1.127 14 residues pruned to eliminate duplicates Z: 13 12.124 1.953 0.069 0.923 1.000 0.917 CB 1.179 13 residues pruned to eliminate duplicates Z: 9 17.817 1.986 0.700 0.669 1.000 0.750 CB 1.596 8 residues pruned to eliminate duplicates Z: 11 11.335 1.864 0.316 0.793 0.900 0.500 N 1.256 Z: 12 18.643 2.178 0.676 0.833 0.909 0.727 CB 1.271 12 residues pruned to eliminate duplicates Z: 11 19.565 2.257 0.593 0.763 1.000 0.500 CB 1.362 11 residues pruned to eliminate duplicates Z: 12 9.605 2.197 0.045 0.609 1.000 0.818 CB 1.138 12 residues pruned to eliminate duplicates Z: 23 11.260 2.039 0.407 0.411 0.864 0.409 CB 1.064 23 residues pruned to eliminate duplicates Z: 14 18.084 2.238 0.603 0.847 0.923 0.615 CB 1.124 14 residues pruned to eliminate duplicates Z: 6 7.405 1.993 0.335 0.840 1.000 1.000 CB 0.929 Z: 8 15.358 2.280 0.588 0.845 0.857 0.714 CB 1.391 8 residues pruned to eliminate duplicates Z: 14 6.180 1.740 -0.027 0.438 0.846 0.462 CB 1.275 Z: 16 15.282 2.302 0.157 0.584 0.933 0.800 CB 1.464 16 residues pruned to eliminate duplicates Z: 7 5.454 2.020 0.443 0.554 0.833 0.500 CB 0.870 7 residues pruned to eliminate duplicates Z: 9 7.334 1.915 0.245 0.449 0.875 0.625 CB 1.310 9 residues pruned to eliminate duplicates Z: 16 7.261 1.749 0.029 0.455 1.000 0.400 CB 1.091 Z: 18 26.698 2.205 0.571 0.900 1.000 0.941 CB 1.335 18 residues pruned to eliminate duplicates Z: 8 4.301 1.787 -0.089 0.338 0.857 0.429 CB 1.390 Z: 17 14.109 1.883 0.505 0.735 0.812 0.562 CB 1.240 16 residues pruned to eliminate duplicates Z: 6 7.737 2.129 0.387 0.590 0.800 0.800 O 1.344 6 residues pruned to eliminate duplicates Z: 9 12.109 1.973 0.490 0.859 0.875 0.875 CB 1.225 9 residues pruned to eliminate duplicates Z: 6 4.854 1.907 0.125 0.646 0.800 0.800 CB 1.104 6 residues pruned to eliminate duplicates Z: 11 15.051 2.120 0.493 0.850 0.900 0.700 CB 1.238 11 residues pruned to eliminate duplicates Z: 6 5.413 1.640 0.599 0.606 0.800 0.600 CB 1.043 Z: 12 19.870 2.175 0.741 0.856 0.909 0.545 CB 1.283 12 residues pruned to eliminate duplicates Z: 6 7.745 1.697 0.701 0.723 0.800 0.600 CB 1.226 6 residues pruned to eliminate duplicates Z: 9 7.799 1.946 0.092 0.515 0.875 0.375 CB 1.461 13 residues pruned to eliminate duplicates Z: 6 5.025 2.384 -0.128 0.843 0.800 0.800 CB 1.007 6 residues pruned to eliminate duplicates Z: 9 4.309 1.939 0.258 0.491 0.750 0.750 CB 0.841 Z: 8 11.626 2.171 0.318 0.894 1.000 0.857 CB 1.101 8 residues pruned to eliminate duplicates Z: 11 6.906 1.904 0.131 0.697 0.800 0.600 CB 1.059 Z: 9 8.509 2.086 0.249 0.746 0.750 0.500 N 1.235 10 residues pruned to eliminate duplicates Z: 6 3.605 1.910 0.062 0.266 0.800 0.400 CB 1.297 Z: 15 13.862 1.997 0.266 0.844 0.929 0.929 CB 1.174 15 residues pruned to eliminate duplicates Z: 9 10.983 1.919 0.573 0.469 1.000 0.375 CB 1.328 16 residues pruned to eliminate duplicates Z: 16 13.766 2.318 0.228 0.531 0.867 0.733 CB 1.397 16 residues pruned to eliminate duplicates Z: 8 6.403 1.905 -0.020 0.835 0.857 0.571 CB 1.133 6 residues pruned to eliminate duplicates Z: 9 7.088 1.899 -0.064 0.718 1.000 0.750 N 1.158 7 residues pruned to eliminate duplicates Z: 12 10.627 2.023 0.838 0.649 0.818 0.636 CB 0.917 13 residues pruned to eliminate duplicates Z: 16 19.596 2.252 0.710 0.863 0.933 0.733 CB 1.033 16 residues pruned to eliminate duplicates Z: 18 16.201 1.909 0.947 0.632 0.706 0.412 N 1.323 29 residues pruned to eliminate duplicates Z: 16 8.858 2.210 0.499 0.361 0.667 0.400 CB 1.203 16 residues pruned to eliminate duplicates Z: 8 5.713 1.948 0.270 0.430 0.857 0.571 CB 1.094 Z: 11 9.609 1.749 0.122 0.659 0.900 0.500 N 1.484 10 residues pruned to eliminate duplicates Z: 7 9.931 2.170 0.418 0.846 0.833 0.833 CB 1.174 Z: 14 17.592 2.078 0.509 0.838 0.923 0.923 CB 1.260 14 residues pruned to eliminate duplicates Z: 13 9.278 1.812 0.564 0.550 0.833 0.583 CB 1.081 6 residues pruned to eliminate duplicates Z: 10 7.083 1.679 0.562 0.449 0.778 0.333 N 1.220 Z: 14 17.278 2.035 0.510 0.851 0.923 0.846 CB 1.250 14 residues pruned to eliminate duplicates Z: 6 4.104 2.026 -0.090 0.412 1.000 0.400 CB 1.091 Z: 8 7.884 2.042 -0.036 0.709 1.000 0.857 CB 1.251 8 residues pruned to eliminate duplicates Z: 6 11.713 2.197 0.597 0.793 1.000 0.800 CB 1.155 Z: 9 8.247 2.001 0.305 0.661 1.000 0.375 CB 0.961 Z: 14 5.639 1.805 0.182 0.424 0.769 0.615 CB 1.032 10 residues pruned to eliminate duplicates Z: 15 10.518 1.964 0.604 0.783 0.714 0.643 CB 0.974 15 residues pruned to eliminate duplicates 11 1.934 1.623 0.191 0.341 0.600 0.200 CB 0.627 ? Z: 6 6.465 2.077 0.044 0.800 1.000 0.800 CB 1.026 Z: 9 11.580 2.016 0.326 0.831 1.000 0.875 CB 1.151 9 residues pruned to eliminate duplicates Z: 7 3.046 1.345 0.460 0.344 0.833 0.500 CB 0.901 Z: 6 3.493 1.843 0.359 0.341 0.600 0.600 CB 1.237 6 residues pruned to eliminate duplicates Z: 17 8.175 1.840 0.212 0.397 0.812 0.375 CB 1.258 Z: 9 4.835 1.709 0.203 0.282 0.750 0.375 CB 1.418 8 residues pruned to eliminate duplicates Z: 6 3.195 1.935 -0.053 0.267 0.800 0.400 CB 1.271 6 residues pruned to eliminate duplicates Z: 9 8.619 1.960 0.288 0.661 0.875 0.500 CB 1.188 8 residues pruned to eliminate duplicates Z: 9 11.009 1.826 0.385 0.805 1.000 0.625 CB 1.179 Z: 11 3.275 1.469 0.602 0.303 0.600 0.300 CB 0.914 8 residues pruned to eliminate duplicates Z: 7 7.028 1.939 0.040 0.665 1.000 0.667 N 1.221 7 residues pruned to eliminate duplicates Z: 26 19.185 2.075 0.614 0.598 0.880 0.640 CB 1.186 27 residues pruned to eliminate duplicates Z: 6 2.320 1.576 0.034 0.323 0.800 0.400 CB 0.968 Z: 7 5.855 1.911 0.661 0.363 0.833 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 19 14.868 2.085 0.122 0.696 0.944 0.889 CB 1.325 19 residues pruned to eliminate duplicates Z: 12 8.242 1.973 0.195 0.491 0.818 0.455 CB 1.299 12 residues pruned to eliminate duplicates Z: 15 24.602 2.210 0.508 0.842 0.929 0.786 CB 1.583 15 residues pruned to eliminate duplicates Z: 20 5.131 2.014 0.163 0.286 0.632 0.316 CB 1.013 20 residues pruned to eliminate duplicates Z: 8 5.659 1.789 0.319 0.468 0.714 0.286 N 1.311 8 residues pruned to eliminate duplicates Z: 8 11.078 1.713 0.828 0.779 0.857 0.857 CB 1.219 7 residues pruned to eliminate duplicates Z: 8 6.161 1.627 0.802 0.384 0.714 0.571 CB 1.258 Z: 6 5.959 1.841 0.455 0.595 0.800 0.400 N 1.135 6 residues pruned to eliminate duplicates Z: 6 6.477 1.565 0.598 0.746 1.000 0.800 CB 0.929 Z: 8 8.831 2.148 0.306 0.552 1.000 0.714 CB 1.132 Z: 7 10.505 2.151 0.636 0.602 0.833 0.667 CB 1.328 8 residues pruned to eliminate duplicates Z: 7 4.591 1.868 0.229 0.769 0.833 0.667 CB 0.772 4 residues pruned to eliminate duplicates Z: 6 2.293 1.840 0.323 0.198 0.600 0.200 N 1.006 6 residues pruned to eliminate duplicates Z: 20 7.946 1.964 0.203 0.367 0.842 0.421 CB 1.056 20 residues pruned to eliminate duplicates Z: 18 24.953 2.258 0.428 0.802 1.000 0.647 CB 1.442 17 residues pruned to eliminate duplicates Z: 10 3.737 1.556 0.093 0.317 0.778 0.444 CB 1.152 5 residues pruned to eliminate duplicates Z: 12 20.160 2.054 0.592 0.879 1.000 0.909 CB 1.348 12 residues pruned to eliminate duplicates Z: 6 2.447 1.444 0.343 0.396 0.800 0.600 CB 0.788 Z: 6 9.707 2.229 0.179 0.664 1.000 0.800 CB 1.419 Z: 7 3.125 1.613 0.049 0.383 0.833 0.667 CB 1.024 Z: 16 9.171 1.812 0.574 0.551 0.800 0.600 CB 0.987 6 residues pruned to eliminate duplicates Z: 8 5.447 1.803 0.317 0.737 0.714 0.714 N 0.981 6 1.315 1.228 0.065 0.493 0.600 0.600 N 0.755 ? Z: 6 2.118 1.606 -0.017 0.338 0.600 0.400 O 1.193 6 0.827 1.203 0.816 0.292 0.600 0.400 N 0.356 ? Z: 7 2.513 1.686 0.418 0.427 0.833 0.500 CB 0.556 Z: 10 6.341 1.542 0.358 0.486 0.889 0.333 CB 1.151 Z: 13 6.995 1.843 0.233 0.324 0.917 0.750 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 2.962 1.334 0.038 0.596 1.000 0.800 C 0.874 Z: 7 3.492 1.734 0.388 0.501 1.000 0.333 CB 0.592 Z: 8 4.185 1.704 0.745 0.310 0.571 0.286 N 1.149 Z: 8 5.408 1.976 -0.077 0.663 1.000 0.714 CB 0.964 8 residues pruned to eliminate duplicates Z: 12 19.571 2.175 0.953 0.721 0.818 0.455 CB 1.391 12 residues pruned to eliminate duplicates Z: 12 5.386 1.837 0.367 0.303 0.636 0.455 N 1.266 Z: 6 3.385 1.536 1.073 0.487 0.400 0.400 C 1.204 Z: 17 19.739 2.114 0.572 0.883 0.938 0.625 CB 1.146 17 residues pruned to eliminate duplicates Z: 11 12.441 2.045 0.901 0.494 0.800 0.600 CB 1.273 19 residues pruned to eliminate duplicates 6 1.830 1.614 0.692 0.169 0.400 0.400 CB 1.119 ? 6 1.361 1.286 0.226 0.187 0.600 0.200 N 0.936 ? Z: 8 4.015 1.593 0.408 0.314 0.857 0.286 CB 0.969 Z: 6 2.114 1.160 0.897 0.383 0.800 0.400 CB 0.608 Z: 7 3.264 1.277 0.673 0.327 0.833 0.500 CA 0.905 Z: 7 6.982 1.956 -0.142 0.825 1.000 0.833 CB 1.282 7 residues pruned to eliminate duplicates 6 1.544 1.205 -0.210 0.521 0.800 0.400 CB 0.888 ? 7 1.843 1.595 0.528 0.148 0.500 0.167 CB 0.953 ? 7 1.647 1.376 0.310 0.231 0.833 0.333 N 0.612 ? Z: 9 5.530 1.516 0.593 0.448 0.875 0.375 N 0.976 Z: 8 4.285 1.634 0.150 0.384 0.714 0.571 O 1.366 8 residues pruned to eliminate duplicates Z: 10 6.128 1.737 0.796 0.354 0.778 0.444 N 0.985 9 residues pruned to eliminate duplicates Z: 6 3.624 1.213 0.597 0.557 1.000 0.600 CB 0.792 Z: 6 4.582 1.349 0.473 0.816 0.800 0.800 O 0.979 Z: 10 12.546 1.836 0.370 0.612 1.000 0.889 N 1.495 9 residues pruned to eliminate duplicates Z: 11 5.908 1.640 0.350 0.457 0.800 0.500 CB 1.103 11 residues pruned to eliminate duplicates Z: 8 5.645 1.771 0.025 0.607 0.857 0.857 N 1.239 8 residues pruned to eliminate duplicates Z: 16 7.556 1.765 0.674 0.307 0.800 0.467 CB 1.022 9 residues pruned to eliminate duplicates Z: 13 11.056 1.789 0.488 0.523 0.917 0.583 CB 1.278 7 residues pruned to eliminate duplicates 6 0.974 0.938 0.116 0.219 0.800 0.400 N 0.724 ? Z: 11 4.546 1.456 0.742 0.327 0.700 0.600 CB 0.979 11 residues pruned to eliminate duplicates Z: 7 4.332 1.750 0.214 0.428 0.833 0.500 N 1.076 6 residues pruned to eliminate duplicates 6 1.273 1.323 0.350 0.100 0.800 0.200 N 0.665 ? Z: 9 5.582 1.502 0.858 0.323 0.875 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 6 2.101 1.191 0.144 0.433 0.800 0.800 O 0.924 Z: 6 3.947 1.592 0.178 0.293 0.800 0.600 O 1.484 Using tripeptides from previous cycle as seeds Z: 12 6.319 1.733 0.436 0.336 0.818 0.455 CB 1.119 10 residues pruned to eliminate duplicates Z: 6 3.685 1.670 -0.064 0.446 1.000 0.800 O 1.115 6 residues pruned to eliminate duplicates Z: 9 8.537 1.989 0.208 0.449 0.875 0.500 CB 1.513 12 residues pruned to eliminate duplicates Z: 6 2.452 1.823 0.486 0.198 0.600 0.400 CB 0.966 6 residues pruned to eliminate duplicates Z: 11 7.799 1.780 0.081 0.483 0.900 0.400 O 1.449 21 residues pruned to eliminate duplicates Z: 8 6.980 1.223 0.758 0.786 1.000 0.857 O 0.954 Z: 7 6.715 1.267 0.736 0.753 1.000 0.667 O 0.995 7 residues pruned to eliminate duplicates Z: 7 3.888 1.339 0.276 0.583 1.000 0.833 CB 0.858 7 residues pruned to eliminate duplicates Z: 8 7.928 2.092 0.389 0.303 1.000 0.429 CB 1.286 Z: 6 4.748 2.075 0.126 0.318 0.800 0.600 N 1.389 6 residues pruned to eliminate duplicates Z: 9 7.015 1.933 0.475 0.360 0.750 0.500 CB 1.350 15 residues pruned to eliminate duplicates Z: 6 4.754 1.980 0.218 0.365 1.000 1.000 CB 1.018 6 residues pruned to eliminate duplicates Z: 6 3.900 1.283 0.884 0.409 0.800 0.200 CB 0.992 6 residues pruned to eliminate duplicates Z: 6 3.856 1.793 0.234 0.375 0.800 0.400 CB 1.113 6 residues pruned to eliminate duplicates Z: 13 8.598 1.918 0.093 0.441 0.917 0.417 CB 1.373 13 residues pruned to eliminate duplicates Z: 13 7.926 1.871 0.078 0.480 0.833 0.333 CB 1.389 13 residues pruned to eliminate duplicates Z: 9 6.917 1.950 0.278 0.692 0.625 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 10 9.902 2.033 0.386 0.583 0.778 0.556 CB 1.391 10 residues pruned to eliminate duplicates Z: 9 10.390 2.200 0.131 0.631 0.750 0.500 CB 1.739 9 residues pruned to eliminate duplicates Z: 12 7.939 1.953 0.285 0.572 0.727 0.455 CB 1.222 12 residues pruned to eliminate duplicates Z: 10 11.486 2.115 0.425 0.665 0.778 0.778 CB 1.402 8 residues pruned to eliminate duplicates Z: 9 14.644 2.154 0.419 0.789 0.875 0.625 CB 1.502 19 residues pruned to eliminate duplicates Z: 9 15.544 2.131 0.437 0.833 0.875 0.625 CB 1.538 9 residues pruned to eliminate duplicates Z: 20 13.331 2.192 0.289 0.433 0.895 0.526 CB 1.297 20 residues pruned to eliminate duplicates Z: 7 10.815 2.132 0.585 0.589 0.833 0.500 CB 1.440 8 residues pruned to eliminate duplicates Z: 6 2.118 1.727 0.340 0.411 1.000 0.800 CB 0.449 6 residues pruned to eliminate duplicates Z: 11 9.304 2.132 0.442 0.388 0.900 0.700 CB 1.197 11 residues pruned to eliminate duplicates Z: 17 11.584 2.158 0.378 0.451 0.812 0.500 CB 1.261 16 residues pruned to eliminate duplicates Z: 22 9.408 1.868 0.354 0.633 0.857 0.714 CB 0.836 22 residues pruned to eliminate duplicates Z: 13 6.393 2.155 0.102 0.276 0.833 0.500 CB 1.201 13 residues pruned to eliminate duplicates Z: 19 15.060 2.235 0.635 0.517 0.833 0.611 CB 1.146 19 residues pruned to eliminate duplicates Z: 20 19.040 2.319 0.584 0.551 0.947 0.684 CB 1.194 20 residues pruned to eliminate duplicates Z: 21 17.520 2.270 0.577 0.540 0.850 0.500 CB 1.239 21 residues pruned to eliminate duplicates Z: 15 16.837 2.184 0.832 0.526 0.857 0.571 CB 1.279 15 residues pruned to eliminate duplicates Z: 28 19.014 2.219 0.561 0.533 0.815 0.630 CB 1.255 28 residues pruned to eliminate duplicates Z: 13 14.028 2.101 0.872 0.578 0.833 0.250 CB 1.146 13 residues pruned to eliminate duplicates Z: 29 22.238 2.159 0.636 0.647 0.929 0.607 CB 1.117 29 residues pruned to eliminate duplicates Z: 24 19.159 2.169 0.686 0.647 0.783 0.522 CB 1.217 24 residues pruned to eliminate duplicates Z: 21 18.007 2.253 0.575 0.570 0.800 0.600 CB 1.325 21 residues pruned to eliminate duplicates Z: 27 15.848 2.183 0.344 0.612 0.885 0.654 CB 1.077 27 residues pruned to eliminate duplicates Z: 20 17.175 2.210 0.490 0.750 0.895 0.632 CB 1.070 20 residues pruned to eliminate duplicates Z: 32 17.156 2.114 0.672 0.561 0.806 0.581 CB 1.019 26 residues pruned to eliminate duplicates Z: 17 25.826 2.217 0.865 0.890 0.938 0.812 CB 1.199 24 residues pruned to eliminate duplicates Z: 17 23.773 2.154 0.823 0.816 0.938 0.500 CB 1.227 16 residues pruned to eliminate duplicates Z: 15 19.434 2.273 0.739 0.837 0.929 0.643 CB 1.058 15 residues pruned to eliminate duplicates Z: 7 2.140 1.778 0.513 0.286 0.833 0.333 CB 0.496 7 residues pruned to eliminate duplicates 6 1.541 1.928 0.348 0.564 0.800 0.400 CB 0.312 ? Z: 31 12.324 2.148 0.376 0.477 0.767 0.467 CB 1.016 31 residues pruned to eliminate duplicates Z: 12 10.268 1.859 0.444 0.519 1.000 0.545 CB 1.133 3 residues pruned to eliminate duplicates Z: 6 2.730 1.831 0.335 0.419 0.600 0.200 CB 0.906 6 residues pruned to eliminate duplicates Z: 8 11.126 2.005 0.680 0.475 0.857 0.429 CB 1.495 15 residues pruned to eliminate duplicates 7 1.439 1.606 0.305 0.681 0.500 0.333 CB 0.475 ? Z: 7 6.731 1.631 0.400 0.859 0.833 0.500 O 1.063 7 residues pruned to eliminate duplicates Z: 13 17.579 2.278 0.377 0.643 0.833 0.583 CB 1.698 13 residues pruned to eliminate duplicates Z: 19 27.733 2.269 0.450 0.780 1.000 0.722 CB 1.553 19 residues pruned to eliminate duplicates Z: 19 25.171 2.342 0.377 0.728 0.889 0.611 CB 1.686 19 residues pruned to eliminate duplicates Z: 18 21.314 2.222 0.582 0.596 0.882 0.471 CB 1.521 18 residues pruned to eliminate duplicates Z: 19 31.576 2.328 0.532 0.801 0.944 0.611 CB 1.698 18 residues pruned to eliminate duplicates Z: 19 33.098 2.267 0.748 0.862 1.000 0.778 CB 1.445 19 residues pruned to eliminate duplicates Z: 14 35.910 2.364 0.964 0.851 1.000 0.769 CB 1.588 15 residues pruned to eliminate duplicates Z: 19 32.810 2.314 0.816 0.776 1.000 0.556 CB 1.442 19 residues pruned to eliminate duplicates Z: 18 33.294 2.367 0.664 0.833 1.000 0.706 CB 1.537 18 residues pruned to eliminate duplicates Z: 18 31.340 2.388 0.631 0.783 0.941 0.706 CB 1.616 18 residues pruned to eliminate duplicates Z: 17 29.529 2.424 0.541 0.809 0.938 0.625 CB 1.610 17 residues pruned to eliminate duplicates Z: 10 14.936 2.148 0.469 0.736 0.889 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 11 16.060 2.214 0.398 0.724 0.900 0.400 CB 1.488 11 residues pruned to eliminate duplicates Z: 21 17.271 2.143 0.488 0.539 0.800 0.200 CB 1.458 21 residues pruned to eliminate duplicates Z: 16 17.747 2.337 0.518 0.645 0.733 0.400 CB 1.539 16 residues pruned to eliminate duplicates Z: 15 6.824 2.155 0.284 0.498 0.500 0.286 CB 1.320 15 residues pruned to eliminate duplicates Z: 7 6.210 2.123 0.438 0.372 0.667 0.333 CB 1.428 6 residues pruned to eliminate duplicates Z: 7 5.900 1.381 0.681 0.570 1.000 0.333 O 0.970 5 residues pruned to eliminate duplicates 6 1.887 1.288 0.377 0.474 0.600 0.200 O 0.814 ? Z: 6 5.195 1.469 0.611 0.459 1.000 0.200 O 1.023 6 residues pruned to eliminate duplicates Z: 12 8.749 1.807 0.399 0.406 0.818 0.455 CB 1.408 12 residues pruned to eliminate duplicates Z: 8 3.585 1.746 0.169 0.244 0.857 0.286 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 2.391 1.698 0.062 0.286 0.800 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 12 3.643 1.680 0.168 0.268 0.727 0.364 CB 1.002 12 residues pruned to eliminate duplicates Z: 6 4.339 2.104 0.017 0.219 0.800 0.400 N 1.576 6 residues pruned to eliminate duplicates Z: 9 6.515 1.814 0.383 0.263 1.000 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 7 5.218 1.952 -0.036 0.290 1.000 0.333 CB 1.433 7 residues pruned to eliminate duplicates Z: 12 8.109 1.916 0.276 0.668 0.818 0.455 CB 1.046 12 residues pruned to eliminate duplicates Z: 11 11.104 1.986 0.180 0.681 1.000 0.600 CB 1.269 11 residues pruned to eliminate duplicates Z: 13 9.082 1.958 0.375 0.526 0.833 0.417 CB 1.138 13 residues pruned to eliminate duplicates Z: 12 9.352 1.864 0.098 0.559 0.909 0.545 N 1.431 12 residues pruned to eliminate duplicates Z: 12 7.087 1.910 0.590 0.411 0.727 0.455 CB 1.062 12 residues pruned to eliminate duplicates Z: 8 11.110 2.082 0.150 0.670 1.000 0.571 CB 1.499 8 residues pruned to eliminate duplicates Z: 13 12.347 2.016 0.352 0.665 0.833 0.250 CB 1.347 13 residues pruned to eliminate duplicates Z: 11 13.511 1.961 0.413 0.666 1.000 0.500 CB 1.322 11 residues pruned to eliminate duplicates Z: 9 10.769 2.218 0.013 0.749 0.875 0.625 N 1.551 9 residues pruned to eliminate duplicates Z: 9 14.877 2.154 0.186 0.863 1.000 0.875 CB 1.511 9 residues pruned to eliminate duplicates Z: 9 11.008 2.105 0.077 0.724 0.875 0.500 CB 1.602 9 residues pruned to eliminate duplicates Z: 11 13.471 2.049 0.132 0.805 1.000 0.600 N 1.409 11 residues pruned to eliminate duplicates Z: 11 9.588 1.982 0.148 0.704 0.900 0.600 N 1.230 11 residues pruned to eliminate duplicates Z: 9 11.488 2.057 0.190 0.838 1.000 0.625 CB 1.241 9 residues pruned to eliminate duplicates Z: 6 3.546 1.659 0.297 0.281 0.800 0.400 N 1.180 5 residues pruned to eliminate duplicates Z: 6 8.657 1.677 1.030 0.804 0.800 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 6 8.450 1.766 0.671 0.396 1.000 0.400 CA 1.429 Z: 7 7.306 1.931 0.323 0.513 1.000 0.833 CA 1.152 Z: 6 9.605 1.970 0.605 0.437 1.000 0.800 CA 1.449 7 residues pruned to eliminate duplicates Z: 14 15.929 2.133 0.095 0.830 1.000 1.000 CB 1.422 14 residues pruned to eliminate duplicates Z: 18 15.968 2.311 0.177 0.505 0.882 0.588 CB 1.607 24 residues pruned to eliminate duplicates Z: 17 18.277 2.333 0.341 0.571 0.875 0.688 CB 1.558 17 residues pruned to eliminate duplicates Z: 19 9.212 2.058 0.413 0.331 0.833 0.556 CB 1.079 19 residues pruned to eliminate duplicates Z: 18 15.880 2.309 0.330 0.433 0.882 0.647 CB 1.523 18 residues pruned to eliminate duplicates Z: 17 13.633 2.273 0.325 0.423 0.875 0.688 CB 1.401 17 residues pruned to eliminate duplicates Z: 21 22.251 2.215 0.387 0.643 1.000 0.850 CB 1.416 21 residues pruned to eliminate duplicates Z: 23 21.830 2.221 0.372 0.626 0.909 0.727 CB 1.492 24 residues pruned to eliminate duplicates Z: 13 15.529 1.961 0.302 0.904 1.000 0.917 CB 1.251 13 residues pruned to eliminate duplicates Z: 22 19.445 2.212 0.430 0.580 0.905 0.714 CB 1.374 22 residues pruned to eliminate duplicates Z: 6 6.221 1.803 0.221 0.756 1.000 1.000 CB 1.006 6 residues pruned to eliminate duplicates Z: 6 5.963 1.856 0.351 0.835 1.000 0.800 CB 0.797 6 residues pruned to eliminate duplicates Z: 25 20.890 2.251 0.473 0.632 0.875 0.667 CB 1.299 25 residues pruned to eliminate duplicates Z: 7 4.828 1.864 0.157 0.736 1.000 0.833 CB 0.739 7 residues pruned to eliminate duplicates Z: 27 10.149 1.940 0.556 0.465 0.769 0.538 CB 0.888 27 residues pruned to eliminate duplicates Z: 35 15.471 2.100 0.256 0.465 0.824 0.500 CB 1.267 47 residues pruned to eliminate duplicates Z: 8 5.043 1.925 0.355 0.369 0.714 0.286 N 1.176 Z: 10 8.565 1.822 0.280 0.639 0.889 0.778 CB 1.208 26 residues pruned to eliminate duplicates Z: 14 10.431 2.042 0.187 0.420 0.923 0.462 N 1.407 12 residues pruned to eliminate duplicates Z: 11 7.271 1.640 0.325 0.593 1.000 0.600 N 0.969 11 residues pruned to eliminate duplicates Z: 7 5.308 1.931 0.055 0.627 0.833 0.500 N 1.133 7 residues pruned to eliminate duplicates Z: 10 7.146 1.859 0.327 0.593 0.778 0.556 N 1.136 10 residues pruned to eliminate duplicates Z: 12 12.024 1.947 0.537 0.642 0.727 0.636 CB 1.458 15 residues pruned to eliminate duplicates Z: 7 12.085 2.075 0.200 0.818 1.000 0.667 N 1.503 7 residues pruned to eliminate duplicates Z: 16 10.420 1.948 0.354 0.505 0.733 0.467 CB 1.384 13 residues pruned to eliminate duplicates Z: 10 9.344 1.931 0.168 0.684 0.889 0.333 N 1.312 10 residues pruned to eliminate duplicates Z: 17 7.857 1.867 0.313 0.457 0.688 0.375 CB 1.217 17 residues pruned to eliminate duplicates Z: 11 4.952 1.800 0.116 0.586 0.800 0.600 CB 0.897 11 residues pruned to eliminate duplicates 232 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 10 D: 6 E: 9 F: 10 G: 8 H: 15 I: 8 J: 16 K: 9 L: 42 M: 19 N: 15 O: 11 P: 26 Q: 13 CC for partial structure against native data = 14.08 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.603, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.686, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.678, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.669, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.656, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.647, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3493 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 610 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.584 2.093 0.577 0.781 0.857 0.714 CB 1.625 B: 10 12.296 2.238 0.374 0.765 0.778 0.444 CB 1.354 C: 13 16.706 2.270 0.345 0.823 0.917 0.750 CB 1.302 10 residues pruned to eliminate duplicates D: 7 10.759 2.173 0.214 0.833 1.000 0.833 CB 1.249 5 residues pruned to eliminate duplicates E: 7 4.037 2.254 0.294 0.568 1.000 0.833 CB 0.529 F: 10 15.581 1.843 0.542 0.844 1.000 0.667 N 1.360 10 residues pruned to eliminate duplicates G: 12 19.108 2.350 0.207 0.851 0.909 0.909 CB 1.654 13 residues pruned to eliminate duplicates H: 17 20.287 2.171 0.484 0.885 1.000 0.750 CB 1.136 12 residues pruned to eliminate duplicates I: 7 14.551 2.284 0.371 0.770 1.000 0.500 CB 1.494 7 residues pruned to eliminate duplicates 7 1.796 1.614 0.329 0.433 0.500 0.333 N 0.733 ? J: 24 18.483 2.195 0.347 0.504 0.870 0.609 CB 1.493 K: 11 8.132 2.048 0.280 0.729 0.800 0.600 CB 0.998 L: 19 13.482 2.189 0.359 0.469 0.778 0.556 CB 1.418 19 residues pruned to eliminate duplicates M: 7 10.635 1.901 0.492 0.660 1.000 0.667 CB 1.320 10 residues pruned to eliminate duplicates N: 8 7.313 2.247 0.251 0.463 0.857 0.857 CB 1.192 O: 9 3.293 1.661 0.023 0.330 0.750 0.250 CB 1.100 P: 8 12.710 2.461 0.404 0.589 0.857 0.714 CB 1.491 8 residues pruned to eliminate duplicates Q: 9 6.322 1.989 0.338 0.501 0.875 0.500 CB 0.959 8 residues pruned to eliminate duplicates R: 16 18.221 1.964 0.427 0.877 0.933 0.933 CB 1.305 17 residues pruned to eliminate duplicates S: 18 16.493 2.051 0.609 0.828 0.882 0.588 CB 1.035 8 residues pruned to eliminate duplicates T: 12 12.684 2.110 0.199 0.854 0.909 0.818 CB 1.228 12 residues pruned to eliminate duplicates U: 10 8.491 1.854 0.050 0.821 0.889 0.889 CB 1.237 V: 13 20.641 2.333 0.602 0.852 1.000 0.667 CB 1.179 13 residues pruned to eliminate duplicates W: 18 12.299 2.102 0.511 0.444 0.824 0.471 CB 1.208 18 residues pruned to eliminate duplicates X: 7 10.319 2.290 0.416 0.564 0.833 0.500 CB 1.465 7 residues pruned to eliminate duplicates Y: 10 10.243 1.844 0.411 0.743 0.889 0.556 N 1.188 Z: 9 6.425 1.956 0.176 0.438 0.750 0.375 CB 1.403 Z: 11 8.455 2.027 0.961 0.630 0.800 0.500 CB 0.743 Z: 14 17.066 2.154 0.305 0.859 1.000 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 11 6.991 1.949 0.193 0.527 0.900 0.600 CB 1.030 9 residues pruned to eliminate duplicates Z: 6 2.956 1.661 0.202 0.358 1.000 0.800 CB 0.772 Z: 8 6.990 1.791 0.756 0.740 0.714 0.429 CB 0.948 9 residues pruned to eliminate duplicates Z: 10 10.879 1.787 0.530 0.816 1.000 0.556 CB 1.008 Z: 6 2.082 1.370 0.115 0.479 1.000 0.400 CB 0.623 6 residues pruned to eliminate duplicates Z: 14 8.657 2.120 0.495 0.521 0.769 0.308 CB 0.964 14 residues pruned to eliminate duplicates Z: 9 13.783 1.949 0.314 0.766 1.000 0.750 CB 1.502 10 residues pruned to eliminate duplicates Z: 8 15.647 2.071 0.784 0.756 0.857 0.857 CB 1.487 8 residues pruned to eliminate duplicates Z: 12 6.164 1.606 0.481 0.346 0.727 0.545 CB 1.270 Z: 8 9.640 1.889 0.301 0.827 0.857 0.429 CB 1.304 8 residues pruned to eliminate duplicates Z: 10 18.139 2.102 0.470 0.856 1.000 1.000 CB 1.443 10 residues pruned to eliminate duplicates Z: 6 2.873 1.803 -0.006 0.410 0.600 0.400 CB 1.313 Z: 7 3.851 1.674 0.668 0.301 0.667 0.333 CB 1.054 7 residues pruned to eliminate duplicates Z: 9 5.911 1.802 0.427 0.528 0.750 0.625 CB 1.055 Z: 6 2.355 1.502 0.471 0.296 0.800 0.400 CB 0.749 Z: 7 5.231 1.875 0.401 0.484 0.667 0.500 CB 1.240 Z: 9 11.283 1.805 0.753 0.849 0.875 0.625 N 1.068 9 residues pruned to eliminate duplicates Z: 9 4.263 1.714 0.379 0.294 0.625 0.250 N 1.284 Z: 6 3.067 1.624 0.460 0.592 0.600 0.400 CB 0.883 Z: 7 4.439 1.840 -0.095 0.567 0.833 0.667 CB 1.224 Z: 9 6.231 1.884 0.808 0.547 0.750 0.625 CB 0.823 Z: 6 3.779 1.692 0.441 0.641 0.800 0.600 CB 0.759 6 residues pruned to eliminate duplicates Z: 8 3.384 1.886 0.006 0.550 0.714 0.571 CB 0.899 6 1.902 1.387 0.046 0.623 0.800 0.800 C 0.653 ? Z: 6 2.232 1.646 0.141 0.340 0.600 0.400 N 1.054 Z: 8 5.292 1.716 0.356 0.402 0.714 0.429 CB 1.333 8 residues pruned to eliminate duplicates Z: 15 16.016 2.022 0.252 0.898 0.929 0.857 CB 1.303 13 residues pruned to eliminate duplicates Z: 6 6.281 1.868 0.225 0.618 0.800 0.600 CB 1.373 Z: 8 16.852 2.324 0.483 0.790 0.857 0.714 CB 1.671 8 residues pruned to eliminate duplicates Z: 7 2.818 1.783 0.008 0.338 0.667 0.333 CB 1.147 7 residues pruned to eliminate duplicates Z: 7 3.243 2.053 0.367 0.185 0.500 0.333 N 1.376 7 residues pruned to eliminate duplicates Z: 6 4.430 1.860 0.100 0.348 1.000 0.600 CB 1.142 Z: 16 22.684 2.000 0.456 0.885 1.000 0.867 CB 1.452 17 residues pruned to eliminate duplicates Z: 18 17.391 2.248 0.530 0.609 0.882 0.706 CB 1.253 11 residues pruned to eliminate duplicates Z: 6 2.529 2.048 -0.157 0.397 0.600 0.200 N 1.216 6 residues pruned to eliminate duplicates Z: 7 3.319 1.832 -0.043 0.598 0.667 0.500 CB 1.055 Z: 7 3.954 1.670 0.346 0.359 1.000 0.500 CB 0.837 Z: 6 3.622 1.390 0.850 0.545 0.800 0.600 O 0.754 Z: 8 4.881 1.777 0.561 0.191 0.714 0.143 CB 1.348 Z: 9 5.420 1.838 -0.174 0.615 0.750 0.375 CB 1.510 9 residues pruned to eliminate duplicates Z: 14 16.670 1.972 0.765 0.828 0.846 0.615 CB 1.182 14 residues pruned to eliminate duplicates Z: 6 7.120 1.494 1.218 0.584 0.800 0.600 CA 1.108 Z: 6 2.932 1.528 0.338 0.669 0.600 0.400 CB 0.915 Z: 10 4.123 1.914 0.908 0.156 0.667 0.333 CB 0.861 Z: 8 9.753 2.247 0.333 0.867 1.000 1.000 CB 0.900 Z: 16 12.453 2.130 0.052 0.578 1.000 0.867 CB 1.332 16 residues pruned to eliminate duplicates Z: 17 21.366 1.989 0.787 0.913 1.000 0.750 CB 1.064 15 residues pruned to eliminate duplicates Z: 8 5.982 1.834 0.789 0.812 1.000 0.714 CB 0.525 6 1.248 1.933 0.238 0.632 0.600 0.600 CB 0.344 ? Z: 19 10.753 2.183 0.142 0.396 0.889 0.667 CB 1.277 19 residues pruned to eliminate duplicates Z: 28 14.348 2.050 0.377 0.491 0.815 0.519 CB 1.212 28 residues pruned to eliminate duplicates Z: 7 9.303 1.973 1.003 0.810 0.667 0.500 N 1.100 7 residues pruned to eliminate duplicates Z: 13 13.630 2.084 0.163 0.780 0.917 0.667 CB 1.383 12 residues pruned to eliminate duplicates Z: 8 9.906 1.966 0.555 0.793 0.857 0.714 CB 1.105 7 residues pruned to eliminate duplicates Z: 10 8.476 2.158 0.772 0.863 0.778 0.556 CB 0.697 12 residues pruned to eliminate duplicates Z: 14 11.491 2.081 0.370 0.825 0.846 0.769 CB 0.997 9 residues pruned to eliminate duplicates Z: 7 2.889 1.377 0.691 0.289 0.833 0.333 N 0.770 Z: 14 18.075 2.135 0.770 0.867 1.000 0.769 CB 0.971 14 residues pruned to eliminate duplicates Z: 7 3.175 1.725 0.160 0.761 1.000 0.667 CB 0.514 7 residues pruned to eliminate duplicates Z: 8 7.329 2.002 0.163 0.887 1.000 0.857 CB 0.858 Z: 10 5.438 1.969 -0.006 0.466 0.667 0.667 CB 1.438 10 residues pruned to eliminate duplicates Z: 6 7.061 1.874 0.598 0.512 1.000 0.600 CB 1.042 Z: 6 5.419 1.764 0.177 0.416 1.000 0.400 CB 1.275 Z: 25 16.877 2.184 0.367 0.541 0.750 0.708 CB 1.477 25 residues pruned to eliminate duplicates Z: 9 10.656 1.740 0.504 0.504 1.000 0.750 N 1.434 12 residues pruned to eliminate duplicates Z: 21 14.826 2.161 0.337 0.448 0.900 0.400 CB 1.344 21 residues pruned to eliminate duplicates 6 1.873 2.218 0.724 0.761 1.000 0.600 CB 0.174 ? Z: 8 6.108 2.084 0.585 0.662 0.714 0.286 CB 0.842 8 residues pruned to eliminate duplicates Z: 14 7.146 1.952 0.217 0.439 0.846 0.385 CB 1.051 14 residues pruned to eliminate duplicates Z: 10 7.072 1.702 0.654 0.670 0.667 0.444 N 1.074 10 residues pruned to eliminate duplicates Z: 7 3.821 1.572 0.069 0.344 1.000 0.333 CB 1.100 Z: 15 18.563 2.155 0.601 0.688 0.929 0.357 CB 1.304 16 residues pruned to eliminate duplicates Z: 8 3.136 1.603 0.072 0.409 0.714 0.429 CB 1.062 Z: 8 8.115 1.492 0.468 0.838 1.000 0.714 O 1.046 Z: 6 2.320 1.784 -0.174 0.472 0.800 0.400 CB 0.906 Z: 6 5.412 1.644 0.361 0.394 1.000 0.600 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 7.087 1.745 0.397 0.778 1.000 0.750 CB 0.804 9 residues pruned to eliminate duplicates 7 1.603 1.353 0.220 0.553 0.833 0.500 CB 0.452 ? 6 1.426 1.173 0.308 0.299 0.800 0.400 N 0.650 ? Z: 11 4.549 1.658 0.196 0.310 0.800 0.500 CB 1.119 6 residues pruned to eliminate duplicates Z: 7 2.424 1.205 0.437 0.290 1.000 0.667 N 0.724 Z: 7 7.715 1.955 0.462 0.530 0.833 0.333 N 1.284 7 residues pruned to eliminate duplicates Z: 6 6.518 1.875 0.096 0.781 0.800 0.600 N 1.384 Z: 6 9.644 1.802 0.425 0.800 1.000 0.800 CB 1.292 6 residues pruned to eliminate duplicates Z: 14 11.202 1.954 0.506 0.474 0.846 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 24 15.133 2.156 0.382 0.526 0.913 0.565 CB 1.131 24 residues pruned to eliminate duplicates Z: 6 3.671 1.323 1.087 0.289 0.800 0.800 CA 0.942 Z: 7 7.733 2.109 0.727 0.403 0.667 0.167 CB 1.441 7 1.932 1.387 -0.131 0.413 0.667 0.333 N 1.075 ? Z: 8 2.942 1.775 0.493 0.314 0.714 0.286 CB 0.722 Z: 6 10.067 2.012 0.195 0.799 1.000 0.600 CB 1.441 6 residues pruned to eliminate duplicates Z: 17 10.748 2.016 0.276 0.416 0.875 0.562 CB 1.304 22 residues pruned to eliminate duplicates Z: 10 17.094 2.141 0.765 0.818 1.000 0.667 CB 1.144 10 residues pruned to eliminate duplicates Z: 15 14.905 2.031 0.549 0.890 0.929 0.643 CB 0.981 24 residues pruned to eliminate duplicates Z: 8 3.658 1.633 0.375 0.231 0.714 0.143 CB 1.179 8 residues pruned to eliminate duplicates Z: 6 2.122 1.188 0.070 0.794 1.000 1.000 N 0.577 6 1.640 0.958 0.652 0.377 0.800 0.400 C 0.661 ? Z: 7 5.279 1.951 0.465 0.606 1.000 0.833 CB 0.682 7 residues pruned to eliminate duplicates Z: 10 2.361 1.573 0.138 0.250 0.667 0.444 N 0.880 Z: 6 4.281 1.507 0.801 0.490 0.600 0.400 N 1.188 Z: 8 3.634 1.519 0.307 0.594 0.714 0.429 CB 0.885 Z: 12 3.812 1.646 -0.052 0.414 0.818 0.545 CB 0.985 11 residues pruned to eliminate duplicates Z: 10 3.444 1.439 0.286 0.464 0.889 0.556 CB 0.724 Z: 9 15.944 2.061 0.444 0.798 1.000 0.500 N 1.460 9 residues pruned to eliminate duplicates Z: 15 12.573 1.964 0.097 0.908 1.000 0.786 CB 1.108 19 residues pruned to eliminate duplicates Z: 6 6.240 1.966 0.230 0.818 0.800 0.600 CB 1.094 5 residues pruned to eliminate duplicates Z: 10 5.066 2.124 0.146 0.837 1.000 0.556 CB 0.519 10 residues pruned to eliminate duplicates Z: 17 22.634 2.088 0.906 0.844 0.875 0.625 CB 1.209 16 residues pruned to eliminate duplicates 6 1.087 1.487 0.294 0.297 0.800 0.400 CB 0.396 ? Z: 14 17.392 2.109 0.404 0.906 1.000 0.769 CB 1.159 14 residues pruned to eliminate duplicates Z: 7 5.202 1.464 0.110 0.793 1.000 1.000 CB 1.011 7 residues pruned to eliminate duplicates Z: 8 4.470 1.780 0.372 0.684 0.857 0.571 CB 0.682 Z: 6 2.403 1.129 0.677 0.329 0.800 0.400 N 0.856 Z: 8 3.963 1.581 0.310 0.224 0.857 0.571 CB 1.166 Z: 9 3.875 1.665 0.623 0.831 0.750 0.375 CB 0.508 Z: 6 2.239 1.561 0.645 0.270 0.600 0.400 CB 0.844 Z: 9 5.068 1.768 0.048 0.410 0.875 0.250 CB 1.215 Z: 8 7.857 1.910 0.202 0.693 1.000 0.714 CB 1.084 Z: 7 6.388 1.670 0.282 0.608 0.833 0.667 N 1.318 Z: 7 2.745 1.375 0.372 0.387 0.667 0.667 CB 1.005 Z: 8 2.521 1.506 0.978 0.239 0.571 0.429 N 0.758 Z: 12 4.935 1.454 0.437 0.241 0.818 0.455 CB 1.175 Z: 11 5.366 1.817 0.318 0.300 0.800 0.400 N 1.108 Z: 11 5.566 1.588 0.460 0.362 0.700 0.400 O 1.258 11 residues pruned to eliminate duplicates Z: 6 3.938 1.810 0.405 0.568 0.800 0.800 CB 0.811 Z: 9 4.224 1.574 0.459 0.369 0.875 0.500 N 0.856 Z: 6 3.251 1.416 0.361 0.485 0.800 0.400 O 0.957 Z: 12 3.024 1.338 0.167 0.143 0.909 0.727 O 0.999 Using tripeptides from previous cycle as seeds Z: 6 2.275 1.237 0.760 0.406 0.800 0.600 CB 0.644 Z: 9 15.005 1.899 0.577 0.829 1.000 0.750 CB 1.332 10 residues pruned to eliminate duplicates Z: 7 16.659 2.085 0.873 0.859 1.000 1.000 CB 1.282 7 residues pruned to eliminate duplicates Z: 10 12.861 1.988 0.549 0.759 0.889 0.778 CB 1.244 9 residues pruned to eliminate duplicates Z: 9 12.604 1.983 0.397 0.786 1.000 0.625 N 1.251 9 residues pruned to eliminate duplicates Z: 9 9.736 2.119 0.486 0.625 0.750 0.750 CB 1.296 9 residues pruned to eliminate duplicates Z: 11 10.211 2.006 0.497 0.518 0.800 0.400 CB 1.321 11 residues pruned to eliminate duplicates Z: 10 12.867 1.974 0.445 0.752 0.889 0.556 N 1.351 10 residues pruned to eliminate duplicates Z: 6 4.723 1.731 0.462 0.555 1.000 0.600 CB 0.792 Z: 6 7.076 1.845 0.450 0.444 1.000 0.800 CB 1.252 Z: 6 2.061 1.645 0.329 0.201 0.600 0.600 CB 1.002 Z: 6 5.206 1.783 0.460 0.363 1.000 0.200 CB 1.036 5 residues pruned to eliminate duplicates Z: 8 8.259 1.387 0.586 0.744 1.000 0.714 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 9.770 1.575 0.608 0.739 1.000 1.000 O 1.271 7 residues pruned to eliminate duplicates Z: 6 7.602 1.480 0.656 0.728 1.000 0.800 O 1.130 6 residues pruned to eliminate duplicates Z: 8 4.925 1.328 0.495 0.589 0.857 0.714 N 1.004 7 residues pruned to eliminate duplicates Z: 7 8.356 1.536 0.672 0.737 1.000 0.667 O 1.074 8 residues pruned to eliminate duplicates Z: 8 7.006 1.896 0.292 0.388 0.857 0.571 CB 1.420 7 residues pruned to eliminate duplicates Z: 6 2.795 1.828 0.262 0.102 0.800 0.000 CA 1.125 6 residues pruned to eliminate duplicates Z: 9 8.789 2.167 0.173 0.440 0.875 0.500 CB 1.487 8 residues pruned to eliminate duplicates Z: 6 2.763 1.454 0.454 0.552 0.800 0.400 CB 0.695 Z: 6 2.489 1.420 0.391 0.655 0.800 0.200 N 0.610 Z: 8 4.942 1.559 0.287 0.500 0.857 0.143 N 1.086 6 residues pruned to eliminate duplicates Z: 6 3.638 1.852 0.419 0.411 0.600 0.200 CB 1.132 5 residues pruned to eliminate duplicates Z: 9 15.257 2.150 0.390 0.657 1.000 0.500 CB 1.560 10 residues pruned to eliminate duplicates Z: 8 13.402 2.167 0.398 0.734 0.857 0.429 CB 1.580 8 residues pruned to eliminate duplicates Z: 9 8.468 2.093 0.367 0.499 0.750 0.125 N 1.397 7 residues pruned to eliminate duplicates Z: 8 11.736 2.170 0.293 0.793 0.857 0.857 CB 1.426 9 residues pruned to eliminate duplicates Z: 10 12.046 2.019 0.254 0.762 0.778 0.667 CB 1.616 9 residues pruned to eliminate duplicates Z: 9 20.700 2.127 0.662 0.820 1.000 0.750 CB 1.569 10 residues pruned to eliminate duplicates Z: 6 2.779 1.844 0.266 0.313 0.600 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 17 7.552 2.039 0.360 0.302 0.812 0.562 CB 1.044 17 residues pruned to eliminate duplicates Z: 9 9.313 2.280 0.375 0.232 0.750 0.500 CB 1.914 9 residues pruned to eliminate duplicates Z: 17 14.010 2.308 0.386 0.414 0.750 0.500 CB 1.597 17 residues pruned to eliminate duplicates Z: 16 9.775 2.207 0.243 0.350 0.933 0.533 CB 1.159 16 residues pruned to eliminate duplicates Z: 17 12.546 2.304 0.266 0.522 0.875 0.688 CB 1.202 17 residues pruned to eliminate duplicates Z: 18 18.834 2.301 0.472 0.570 1.000 0.706 CB 1.260 18 residues pruned to eliminate duplicates Z: 23 14.123 2.129 0.434 0.543 0.818 0.500 CB 1.155 23 residues pruned to eliminate duplicates Z: 12 10.817 2.175 0.559 0.517 0.727 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 30 17.549 2.199 0.397 0.554 0.931 0.552 CB 1.081 32 residues pruned to eliminate duplicates Z: 15 23.244 2.154 0.894 0.871 0.929 0.786 CB 1.196 16 residues pruned to eliminate duplicates Z: 17 19.731 2.143 0.774 0.854 0.875 0.750 CB 1.096 15 residues pruned to eliminate duplicates Z: 18 24.465 2.016 0.870 0.864 1.000 0.706 CB 1.154 16 residues pruned to eliminate duplicates Z: 16 23.007 2.213 0.757 0.871 1.000 0.733 CB 1.114 16 residues pruned to eliminate duplicates Z: 27 18.758 2.159 0.462 0.638 0.962 0.577 CB 1.065 27 residues pruned to eliminate duplicates Z: 28 14.706 1.971 0.653 0.500 0.852 0.481 CB 1.019 28 residues pruned to eliminate duplicates Z: 29 12.172 2.028 0.316 0.442 0.821 0.536 CB 1.114 29 residues pruned to eliminate duplicates Z: 6 3.599 2.056 -0.119 0.563 1.000 0.400 CB 0.836 6 residues pruned to eliminate duplicates Z: 35 12.939 2.013 0.421 0.412 0.765 0.412 CB 1.112 35 residues pruned to eliminate duplicates Z: 8 3.388 1.696 0.558 0.160 0.714 0.143 N 1.028 Z: 10 10.646 1.615 0.665 0.715 0.889 0.444 O 1.222 22 residues pruned to eliminate duplicates Z: 6 3.290 1.596 0.483 0.346 0.600 0.400 N 1.224 6 residues pruned to eliminate duplicates Z: 7 10.000 2.013 0.506 0.677 1.000 0.833 CB 1.145 7 residues pruned to eliminate duplicates Z: 8 9.234 1.879 0.343 0.742 1.000 0.571 CB 1.114 11 residues pruned to eliminate duplicates Z: 7 10.694 1.724 1.130 0.750 0.833 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 6 8.055 1.805 0.825 0.811 0.800 0.800 N 1.043 6 residues pruned to eliminate duplicates Z: 12 15.515 2.263 0.474 0.635 0.818 0.364 CB 1.510 10 residues pruned to eliminate duplicates Z: 10 19.040 2.443 0.275 0.855 1.000 0.778 CB 1.504 10 residues pruned to eliminate duplicates Z: 13 11.035 2.278 0.466 0.470 0.750 0.250 CB 1.311 13 residues pruned to eliminate duplicates Z: 12 13.844 2.253 0.524 0.486 0.818 0.091 N 1.506 12 residues pruned to eliminate duplicates Z: 12 14.829 2.235 0.616 0.532 0.727 0.273 CB 1.649 13 residues pruned to eliminate duplicates Z: 14 29.551 2.228 0.910 0.870 1.000 0.692 CB 1.405 17 residues pruned to eliminate duplicates Z: 19 23.068 2.113 0.725 0.785 0.944 0.667 CB 1.229 23 residues pruned to eliminate duplicates Z: 13 30.649 2.351 0.698 0.876 1.000 0.667 CB 1.611 13 residues pruned to eliminate duplicates Z: 15 19.702 2.153 0.490 0.780 0.929 0.714 CB 1.381 15 residues pruned to eliminate duplicates Z: 14 10.201 1.999 0.579 0.437 0.846 0.385 N 1.130 14 residues pruned to eliminate duplicates Z: 22 17.244 1.983 0.451 0.622 0.857 0.238 CB 1.361 22 residues pruned to eliminate duplicates Z: 11 11.185 2.023 0.226 0.639 1.000 0.500 CB 1.252 11 residues pruned to eliminate duplicates Z: 12 10.190 2.104 0.324 0.636 0.818 0.455 CB 1.186 12 residues pruned to eliminate duplicates Z: 18 17.483 2.145 0.331 0.700 0.882 0.353 CB 1.402 18 residues pruned to eliminate duplicates Z: 9 5.082 1.560 0.399 0.358 0.875 0.375 N 1.097 Z: 6 3.054 1.315 0.462 0.465 1.000 0.400 O 0.737 6 residues pruned to eliminate duplicates Z: 11 4.445 1.684 0.261 0.336 0.800 0.500 CB 0.990 8 residues pruned to eliminate duplicates Z: 8 3.852 1.548 0.225 0.326 0.857 0.429 N 1.084 7 residues pruned to eliminate duplicates Z: 6 3.848 1.557 0.574 0.204 0.800 0.400 CB 1.248 Z: 10 16.832 1.859 0.697 0.847 1.000 0.778 N 1.319 9 residues pruned to eliminate duplicates Z: 10 17.955 1.916 0.912 0.760 0.889 0.778 N 1.459 11 residues pruned to eliminate duplicates Z: 10 13.121 1.983 0.781 0.851 0.889 0.778 CB 1.032 10 residues pruned to eliminate duplicates Z: 10 14.938 1.982 0.609 0.797 0.889 0.444 CB 1.354 10 residues pruned to eliminate duplicates Z: 9 10.012 2.062 0.358 0.788 1.000 0.750 CB 0.982 9 residues pruned to eliminate duplicates Z: 12 11.650 1.909 0.610 0.653 0.818 0.273 N 1.212 12 residues pruned to eliminate duplicates Z: 9 4.933 1.791 0.590 0.494 0.625 0.500 N 0.986 9 residues pruned to eliminate duplicates 7 1.811 1.382 0.612 0.403 0.500 0.333 CB 0.735 ? Z: 8 6.880 1.697 0.738 0.735 0.857 0.571 N 0.833 7 residues pruned to eliminate duplicates Z: 6 4.336 1.796 0.431 0.278 0.800 0.600 CA 1.212 6 residues pruned to eliminate duplicates Z: 24 24.107 2.270 0.374 0.693 0.957 0.696 CB 1.413 36 residues pruned to eliminate duplicates Z: 10 5.030 1.526 0.485 0.322 0.778 0.333 N 1.157 10 residues pruned to eliminate duplicates Z: 21 16.516 2.256 0.292 0.460 0.850 0.600 CB 1.553 21 residues pruned to eliminate duplicates Z: 26 24.750 2.163 0.448 0.595 0.920 0.640 CB 1.568 24 residues pruned to eliminate duplicates Z: 13 21.614 2.300 0.508 0.746 1.000 0.917 CB 1.444 13 residues pruned to eliminate duplicates Z: 24 25.452 2.303 0.257 0.665 0.957 0.739 CB 1.645 24 residues pruned to eliminate duplicates Z: 20 20.039 2.231 0.566 0.503 0.842 0.579 CB 1.558 20 residues pruned to eliminate duplicates Z: 25 19.853 2.092 0.511 0.490 0.875 0.583 CB 1.480 25 residues pruned to eliminate duplicates Z: 23 20.210 2.250 0.257 0.684 0.864 0.636 CB 1.491 23 residues pruned to eliminate duplicates Z: 26 23.936 2.210 0.523 0.565 0.880 0.520 CB 1.518 26 residues pruned to eliminate duplicates Z: 12 10.230 2.017 0.411 0.488 0.909 0.455 N 1.207 12 residues pruned to eliminate duplicates Z: 24 17.584 2.235 0.319 0.544 0.826 0.522 CB 1.443 24 residues pruned to eliminate duplicates Z: 13 19.485 2.175 0.523 0.790 0.833 0.667 N 1.579 13 residues pruned to eliminate duplicates Z: 22 20.812 2.228 0.518 0.514 0.905 0.381 CB 1.463 22 residues pruned to eliminate duplicates Z: 23 16.818 2.173 0.666 0.484 0.727 0.409 CB 1.384 23 residues pruned to eliminate duplicates Z: 12 6.545 1.794 0.818 0.672 0.636 0.273 N 0.812 12 residues pruned to eliminate duplicates Z: 32 21.905 2.172 0.436 0.567 0.871 0.581 CB 1.358 32 residues pruned to eliminate duplicates Z: 7 7.662 1.970 0.555 0.578 0.667 0.333 CB 1.420 Z: 18 11.891 1.966 0.254 0.746 0.824 0.706 CB 1.140 25 residues pruned to eliminate duplicates Z: 12 4.400 1.741 0.231 0.503 0.545 0.182 CB 1.132 12 residues pruned to eliminate duplicates Z: 11 10.199 1.921 0.296 0.684 0.800 0.500 CB 1.368 15 residues pruned to eliminate duplicates Z: 7 9.091 2.004 0.200 0.805 0.833 0.667 CA 1.420 7 residues pruned to eliminate duplicates Z: 16 8.451 1.784 0.447 0.456 0.733 0.400 CB 1.205 14 residues pruned to eliminate duplicates Z: 8 9.480 1.888 0.180 0.813 0.857 0.857 CB 1.428 8 residues pruned to eliminate duplicates Z: 14 14.372 1.907 0.623 0.516 1.000 0.692 CB 1.267 14 residues pruned to eliminate duplicates Z: 8 13.768 1.990 0.363 0.875 1.000 0.857 CB 1.395 8 residues pruned to eliminate duplicates Z: 11 11.034 1.895 0.513 0.657 0.800 0.400 N 1.315 11 residues pruned to eliminate duplicates Z: 10 7.946 2.017 0.273 0.524 0.778 0.333 CB 1.295 10 residues pruned to eliminate duplicates 211 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 10 D: 6 E: 7 F: 10 G: 8 H: 11 I: 6 J: 9 K: 9 L: 34 M: 20 N: 11 O: 27 P: 12 Q: 17 CC for partial structure against native data = 13.55 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.608, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.718, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.687, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.667, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.660, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.654, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.650, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3468 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 597 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.380 2.255 -0.086 0.368 0.714 0.429 CB 1.887 B: 9 10.148 2.178 0.657 0.575 0.750 0.625 CB 1.233 C: 9 6.844 1.767 0.262 0.824 0.875 0.750 CB 0.937 D: 11 9.507 1.940 0.349 0.747 0.800 0.600 N 1.151 E: 19 19.853 2.170 0.380 0.788 0.944 0.833 CB 1.284 11 residues pruned to eliminate duplicates F: 9 8.001 2.098 0.155 0.548 0.875 0.500 CB 1.273 8 residues pruned to eliminate duplicates G: 11 7.944 2.083 0.513 0.639 0.700 0.400 CB 1.000 H: 11 12.302 2.045 0.409 0.485 0.900 0.400 CB 1.522 9 residues pruned to eliminate duplicates I: 6 15.768 2.203 0.456 0.796 1.000 0.400 N 1.696 J: 11 12.478 2.165 0.133 0.853 0.900 0.600 CB 1.322 K: 19 18.936 2.098 0.378 0.820 1.000 0.722 CB 1.169 19 residues pruned to eliminate duplicates L: 12 11.478 2.097 0.427 0.616 0.909 0.727 CB 1.140 M: 6 10.805 2.011 0.173 0.822 1.000 0.800 CB 1.550 9 residues pruned to eliminate duplicates N: 11 15.324 2.243 0.083 0.871 1.000 0.900 CB 1.455 11 residues pruned to eliminate duplicates O: 13 8.793 2.131 0.195 0.745 0.750 0.583 CB 1.067 P: 14 4.797 1.714 0.292 0.245 0.769 0.308 CB 1.048 Q: 15 18.112 2.144 0.324 0.851 1.000 0.643 CB 1.262 15 residues pruned to eliminate duplicates R: 6 4.889 2.260 0.070 0.395 0.600 0.400 CB 1.683 6 residues pruned to eliminate duplicates S: 7 7.805 1.942 0.376 0.704 0.667 0.667 CB 1.485 T: 9 8.026 2.221 0.490 0.647 0.500 0.500 CB 1.496 U: 20 12.706 2.179 0.419 0.381 0.789 0.421 CB 1.356 V: 6 2.508 1.564 0.106 0.430 0.600 0.400 N 1.162 W: 19 16.952 2.229 0.363 0.484 0.889 0.500 CB 1.504 17 residues pruned to eliminate duplicates X: 8 5.371 2.061 0.245 0.725 0.857 0.571 CB 0.753 8 residues pruned to eliminate duplicates Y: 8 10.363 1.804 0.653 0.785 0.857 0.571 CB 1.192 6 residues pruned to eliminate duplicates Z: 14 16.744 2.038 0.373 0.828 0.923 0.615 CB 1.354 11 residues pruned to eliminate duplicates Z: 18 23.514 2.109 0.627 0.888 1.000 0.824 CB 1.198 22 residues pruned to eliminate duplicates Z: 9 11.701 2.245 0.208 0.545 0.875 0.625 CB 1.668 9 residues pruned to eliminate duplicates Z: 6 9.042 2.003 0.344 0.805 1.000 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 7 4.269 2.112 0.034 0.561 1.000 0.833 CB 0.752 7 residues pruned to eliminate duplicates Z: 7 7.743 2.146 0.405 0.723 0.833 0.667 CB 1.028 8 residues pruned to eliminate duplicates Z: 7 2.799 1.624 0.175 0.438 0.833 0.667 N 0.766 Z: 8 8.711 2.057 0.509 0.504 0.857 0.571 CB 1.233 Z: 22 21.879 2.177 0.402 0.673 1.000 0.905 CB 1.334 26 residues pruned to eliminate duplicates Z: 19 11.425 1.935 0.348 0.519 0.778 0.556 CB 1.303 10 residues pruned to eliminate duplicates Z: 15 12.494 1.925 0.348 0.887 0.929 0.786 CB 0.998 15 residues pruned to eliminate duplicates Z: 11 11.976 2.020 0.383 0.741 0.900 0.500 CB 1.214 11 residues pruned to eliminate duplicates Z: 22 17.315 2.225 0.472 0.401 0.857 0.476 N 1.494 22 residues pruned to eliminate duplicates Z: 15 5.399 1.873 0.319 0.366 0.571 0.429 N 1.181 Z: 7 6.881 1.723 1.185 0.412 0.667 0.500 N 1.228 Z: 7 4.688 1.859 0.129 0.759 0.833 0.833 CB 0.869 Z: 10 8.212 1.953 0.699 0.740 0.667 0.333 CB 0.997 10 residues pruned to eliminate duplicates 6 1.952 1.525 -0.150 0.661 0.600 0.600 CB 0.967 ? Z: 10 14.531 1.898 0.877 0.764 1.000 0.778 CB 1.076 11 residues pruned to eliminate duplicates Z: 11 5.741 1.884 0.473 0.554 0.800 0.500 CB 0.775 Z: 8 5.390 1.930 -0.100 0.853 1.000 0.571 CB 0.867 Z: 7 4.861 1.794 0.890 0.503 0.667 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 7 4.053 2.093 0.103 0.324 0.833 0.500 N 1.045 Z: 12 13.923 2.083 0.444 0.842 1.000 0.727 CB 1.040 12 residues pruned to eliminate duplicates Z: 9 4.726 2.065 0.045 0.520 0.625 0.500 CB 1.214 9 residues pruned to eliminate duplicates Z: 6 4.708 2.237 -0.055 0.584 0.600 0.400 CB 1.532 6 residues pruned to eliminate duplicates Z: 6 2.381 1.989 -0.051 0.292 0.800 0.400 CB 0.890 Z: 22 13.779 1.925 0.278 0.770 0.905 0.762 CB 1.063 22 residues pruned to eliminate duplicates Z: 6 7.629 1.754 0.057 0.862 1.000 1.000 CB 1.350 Z: 6 4.332 2.112 -0.016 0.643 0.600 0.600 CB 1.360 6 residues pruned to eliminate duplicates Z: 6 3.116 1.833 0.685 0.281 1.000 0.400 CB 0.577 Z: 7 6.349 1.948 0.367 0.673 0.667 0.667 CB 1.244 6 residues pruned to eliminate duplicates Z: 15 12.165 2.070 0.450 0.777 0.786 0.714 CB 1.080 18 residues pruned to eliminate duplicates Z: 7 4.918 2.191 0.164 0.368 0.667 0.500 CB 1.361 Z: 9 6.031 1.644 0.622 0.722 0.625 0.375 N 1.046 Z: 9 4.054 1.892 -0.062 0.494 0.750 0.500 CB 1.084 8 residues pruned to eliminate duplicates Z: 7 7.959 1.596 0.374 0.706 1.000 0.667 O 1.229 Z: 6 3.502 1.486 0.239 0.429 0.800 0.600 C 1.144 Z: 8 10.339 2.263 0.319 0.828 0.857 0.714 CB 1.150 8 residues pruned to eliminate duplicates Z: 6 4.569 1.483 0.627 0.376 0.800 0.600 O 1.209 Z: 8 6.699 1.993 0.129 0.444 1.000 0.571 CB 1.193 Z: 6 4.195 1.621 0.394 0.479 1.000 0.400 CB 0.848 Z: 13 9.790 2.043 0.345 0.754 0.750 0.333 CB 1.094 13 residues pruned to eliminate duplicates Z: 6 2.875 1.546 0.092 0.624 1.000 0.600 N 0.678 Z: 10 9.745 1.906 0.488 0.446 0.889 0.556 CB 1.361 7 1.704 2.058 0.402 0.228 0.667 0.333 CB 0.497 ? Z: 9 6.178 1.728 0.406 0.517 0.875 0.625 CB 1.010 Z: 14 9.462 2.123 0.418 0.405 0.923 0.462 CB 1.044 14 residues pruned to eliminate duplicates Z: 15 15.128 2.158 0.412 0.469 0.857 0.643 CB 1.598 21 residues pruned to eliminate duplicates Z: 9 15.040 1.973 0.992 0.610 0.875 0.625 CB 1.392 Z: 11 6.169 1.771 0.263 0.721 0.900 0.600 CB 0.794 10 residues pruned to eliminate duplicates Z: 11 16.370 2.118 0.201 0.851 1.000 1.000 CB 1.506 11 residues pruned to eliminate duplicates Z: 8 5.906 1.655 0.317 0.396 1.000 0.429 CB 1.144 Z: 8 5.774 2.167 0.336 0.532 0.857 0.571 CB 0.852 Z: 7 3.210 1.516 0.668 0.508 0.833 0.667 CB 0.617 Z: 6 2.931 1.844 0.609 0.293 0.600 0.600 CB 0.929 Z: 8 5.569 1.912 0.225 0.787 0.857 0.714 CB 0.815 8 residues pruned to eliminate duplicates Z: 6 4.602 1.711 0.448 0.504 0.800 0.400 O 1.034 Z: 8 6.800 1.831 0.361 0.818 1.000 0.714 CB 0.783 7 residues pruned to eliminate duplicates Z: 9 7.881 2.051 0.342 0.821 0.875 0.625 CB 0.876 9 residues pruned to eliminate duplicates Z: 11 8.394 2.057 0.329 0.340 0.900 0.400 CB 1.285 26 residues pruned to eliminate duplicates Z: 10 6.188 1.921 0.572 0.446 0.778 0.444 CB 0.928 10 residues pruned to eliminate duplicates Z: 16 13.046 1.847 0.472 0.779 0.800 0.667 CB 1.212 16 residues pruned to eliminate duplicates Z: 10 4.926 1.612 0.498 0.328 0.778 0.333 CB 1.056 6 residues pruned to eliminate duplicates Z: 9 6.329 1.913 0.267 0.847 1.000 0.875 CB 0.686 Z: 15 13.845 2.005 0.140 0.854 0.929 0.714 CB 1.287 10 residues pruned to eliminate duplicates Z: 8 2.829 1.421 0.575 0.342 0.571 0.429 CB 0.992 Z: 8 2.497 1.706 -0.203 0.647 0.857 0.714 CB 0.706 Z: 6 4.269 1.745 0.109 0.673 0.800 0.600 N 1.051 Z: 9 2.653 1.391 0.499 0.187 0.750 0.375 N 0.874 Z: 6 9.901 2.130 0.606 0.788 0.800 0.400 N 1.256 9 residues pruned to eliminate duplicates Z: 15 6.158 1.851 0.433 0.422 0.571 0.357 N 1.177 15 residues pruned to eliminate duplicates Z: 7 3.044 1.717 0.427 0.351 0.667 0.333 CB 0.894 Z: 16 9.749 1.870 0.140 0.578 0.800 0.400 N 1.370 13 residues pruned to eliminate duplicates 6 1.159 1.863 -0.142 0.756 1.000 0.800 CB 0.258 ? Z: 10 8.021 1.979 0.523 0.471 0.778 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 22 9.383 2.104 0.423 0.391 0.667 0.333 CB 1.151 22 residues pruned to eliminate duplicates Z: 6 2.546 1.624 0.796 0.363 0.600 0.400 N 0.753 Z: 8 5.009 1.902 -0.251 0.858 1.000 0.714 CB 0.978 8 residues pruned to eliminate duplicates Z: 8 3.324 1.499 0.106 0.488 0.714 0.571 O 1.074 Z: 7 3.521 1.769 0.613 0.269 0.667 0.500 N 0.982 Z: 12 9.874 1.872 0.572 0.463 0.818 0.636 CB 1.284 8 residues pruned to eliminate duplicates Z: 7 4.393 1.403 0.642 0.452 0.833 0.500 CB 0.981 Z: 10 13.423 1.974 0.307 0.860 1.000 0.778 CB 1.276 12 residues pruned to eliminate duplicates 7 0.815 1.266 0.452 0.234 0.500 0.333 CB 0.494 ? Z: 11 7.066 1.840 0.269 0.428 0.800 0.500 CB 1.289 Z: 8 5.572 1.703 0.662 0.329 0.857 0.429 CB 1.047 6 1.778 1.674 0.201 0.326 0.600 0.400 CB 0.799 ? Z: 7 6.131 1.660 0.438 0.447 0.833 0.333 CB 1.328 6 0.809 1.162 -0.107 0.293 0.800 0.600 N 0.549 ? Z: 6 2.496 1.539 0.296 0.365 0.600 0.400 N 1.079 Z: 12 6.602 2.193 0.332 0.439 0.818 0.364 CB 0.887 Z: 6 4.109 2.146 0.535 0.544 0.800 0.600 CB 0.668 Z: 7 2.570 1.353 0.563 0.259 0.667 0.333 CB 0.980 7 1.759 1.309 0.616 0.397 0.667 0.333 CB 0.568 ? Z: 6 3.108 1.691 0.480 0.423 0.600 0.400 CB 1.003 Z: 20 22.269 2.076 0.472 0.812 1.000 0.632 CB 1.274 22 residues pruned to eliminate duplicates Z: 6 2.985 1.967 0.213 0.333 0.800 0.200 CB 0.840 Z: 9 6.706 1.687 0.535 0.580 0.750 0.500 CB 1.130 10 residues pruned to eliminate duplicates Z: 9 5.369 1.798 -0.065 0.834 0.875 0.625 CB 0.967 9 residues pruned to eliminate duplicates Z: 7 6.555 2.009 0.369 0.398 1.000 0.500 CB 1.084 7 residues pruned to eliminate duplicates Z: 6 3.679 1.814 0.354 0.285 0.800 0.400 CB 1.067 6 residues pruned to eliminate duplicates Z: 6 3.065 1.219 0.343 0.353 1.000 0.600 CB 0.981 Z: 15 9.682 2.059 0.400 0.376 0.714 0.429 N 1.435 27 residues pruned to eliminate duplicates 6 0.899 1.172 0.057 0.366 0.400 0.400 C 0.937 ? Z: 11 3.275 1.469 0.717 0.296 0.600 0.300 CB 0.859 Z: 8 3.175 1.521 0.947 0.342 0.714 0.429 CB 0.674 Z: 21 11.345 1.933 0.299 0.493 0.850 0.700 CB 1.198 21 residues pruned to eliminate duplicates Z: 8 7.203 2.220 0.095 0.407 0.714 0.571 CB 1.728 8 residues pruned to eliminate duplicates 6 1.284 0.988 0.031 0.557 1.000 0.600 CB 0.533 ? Z: 12 4.390 1.621 0.364 0.341 0.636 0.273 CB 1.118 6 1.455 1.211 -0.151 0.240 1.000 0.800 O 0.856 ? 8 1.877 1.386 0.402 0.248 0.571 0.429 O 0.854 ? Z: 6 2.993 1.491 0.892 0.125 0.800 0.600 CB 0.948 Z: 6 11.658 1.923 1.006 0.579 1.000 0.400 CB 1.252 5 residues pruned to eliminate duplicates 7 1.762 2.093 -0.268 0.474 0.833 0.500 CB 0.579 ? Z: 12 10.416 1.737 0.496 0.516 0.909 0.545 CB 1.309 12 residues pruned to eliminate duplicates Z: 7 2.361 1.335 0.476 0.330 0.833 0.500 CB 0.708 Z: 9 3.064 1.772 0.169 0.628 0.875 0.750 CB 0.530 6 residues pruned to eliminate duplicates Z: 7 5.605 1.880 0.074 0.553 1.000 0.667 CB 1.076 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.264 2.141 0.490 0.694 0.800 0.600 CB 1.214 6 residues pruned to eliminate duplicates Z: 7 17.376 2.080 0.853 0.843 1.000 0.833 N 1.370 6 residues pruned to eliminate duplicates Z: 9 2.553 1.178 0.204 0.532 1.000 0.500 N 0.616 Z: 6 4.154 1.355 0.448 0.571 1.000 0.800 O 0.884 Z: 7 3.212 1.282 0.513 0.328 0.833 0.333 CB 0.980 6 residues pruned to eliminate duplicates Z: 6 6.734 1.752 0.919 0.712 1.000 0.600 N 0.739 6 residues pruned to eliminate duplicates Z: 10 15.100 1.614 0.959 0.685 1.000 0.333 N 1.343 9 residues pruned to eliminate duplicates Z: 9 15.419 2.079 0.632 0.754 1.000 0.625 CB 1.282 8 residues pruned to eliminate duplicates Z: 10 14.144 2.101 0.645 0.808 0.889 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 11 13.082 1.989 0.583 0.658 0.800 0.500 CB 1.419 11 residues pruned to eliminate duplicates Z: 12 12.160 1.839 0.930 0.620 0.818 0.364 CB 1.127 12 residues pruned to eliminate duplicates Z: 7 4.954 2.135 0.573 0.586 0.500 0.333 N 1.109 Z: 7 8.082 1.544 0.415 0.612 1.000 0.667 CB 1.357 7 residues pruned to eliminate duplicates Z: 15 10.100 1.807 0.366 0.327 0.929 0.429 CB 1.424 Z: 7 6.310 1.986 0.216 0.366 0.833 0.833 CB 1.477 7 residues pruned to eliminate duplicates Z: 13 9.226 1.861 0.535 0.467 0.833 0.667 CB 1.157 16 residues pruned to eliminate duplicates Z: 6 3.961 1.734 0.299 0.449 0.600 0.400 CA 1.381 6 residues pruned to eliminate duplicates Z: 10 10.533 2.177 0.293 0.519 0.889 0.667 CB 1.376 10 residues pruned to eliminate duplicates Z: 11 11.306 2.088 0.366 0.492 0.900 0.500 CB 1.405 11 residues pruned to eliminate duplicates Z: 10 10.353 2.093 0.327 0.495 0.889 0.667 CB 1.404 10 residues pruned to eliminate duplicates Z: 6 2.710 1.553 0.415 0.488 0.800 0.600 CB 0.698 Z: 6 6.794 1.628 0.571 0.586 0.800 0.200 CA 1.367 Z: 6 4.403 1.354 0.571 0.707 0.800 0.200 CA 0.959 7 residues pruned to eliminate duplicates Z: 6 3.751 1.512 0.781 0.317 0.800 0.200 N 0.953 6 residues pruned to eliminate duplicates Z: 12 5.413 1.457 0.502 0.481 0.909 0.273 CB 0.836 13 residues pruned to eliminate duplicates Z: 9 9.165 1.837 0.022 0.774 1.000 0.750 N 1.356 9 residues pruned to eliminate duplicates Z: 7 4.843 2.154 0.173 0.529 0.833 0.333 CB 0.913 7 residues pruned to eliminate duplicates Z: 7 7.688 2.064 0.377 0.519 0.833 0.500 N 1.301 7 residues pruned to eliminate duplicates Z: 7 5.071 1.937 0.288 0.595 0.667 0.667 N 1.136 7 residues pruned to eliminate duplicates Z: 7 11.963 2.306 0.377 0.796 0.833 0.667 CB 1.424 7 residues pruned to eliminate duplicates Z: 7 3.954 2.153 0.152 0.286 0.667 0.000 N 1.241 7 residues pruned to eliminate duplicates Z: 7 7.332 2.088 -0.005 0.555 1.000 0.500 CB 1.367 8 residues pruned to eliminate duplicates Z: 8 3.588 1.495 0.403 0.397 0.714 0.286 CB 1.009 8 residues pruned to eliminate duplicates Z: 8 7.338 2.121 0.198 0.486 0.714 0.286 CB 1.550 8 residues pruned to eliminate duplicates Z: 21 13.932 2.212 0.472 0.354 0.750 0.350 CB 1.494 21 residues pruned to eliminate duplicates Z: 21 13.056 2.315 0.178 0.438 0.750 0.500 CB 1.521 21 residues pruned to eliminate duplicates Z: 25 11.430 2.103 0.153 0.449 0.750 0.500 CB 1.352 25 residues pruned to eliminate duplicates Z: 18 10.198 2.291 0.099 0.470 0.824 0.471 CB 1.230 18 residues pruned to eliminate duplicates Z: 18 6.959 2.193 -0.002 0.467 0.706 0.471 CB 1.130 18 residues pruned to eliminate duplicates Z: 19 12.391 2.178 0.157 0.484 0.833 0.556 CB 1.414 19 residues pruned to eliminate duplicates Z: 22 14.749 2.308 0.316 0.403 0.810 0.619 CB 1.450 22 residues pruned to eliminate duplicates Z: 26 14.690 2.086 0.377 0.456 0.760 0.400 CB 1.408 24 residues pruned to eliminate duplicates 6 1.766 1.787 0.098 0.254 0.600 0.400 CB 0.889 ? Z: 14 13.794 2.137 0.530 0.677 0.846 0.769 CB 1.174 14 residues pruned to eliminate duplicates Z: 32 21.876 2.192 0.453 0.522 0.871 0.452 CB 1.386 32 residues pruned to eliminate duplicates Z: 26 23.038 2.292 0.520 0.541 0.800 0.520 CB 1.589 26 residues pruned to eliminate duplicates Z: 25 16.950 2.226 0.294 0.560 0.875 0.458 CB 1.296 25 residues pruned to eliminate duplicates Z: 27 15.512 2.228 0.322 0.453 0.808 0.500 CB 1.342 27 residues pruned to eliminate duplicates Z: 8 11.937 2.288 0.621 0.720 0.857 0.714 CB 1.163 8 residues pruned to eliminate duplicates Z: 13 16.368 2.241 0.948 0.630 0.667 0.500 CB 1.436 13 residues pruned to eliminate duplicates Z: 26 23.662 2.340 0.381 0.673 0.920 0.720 CB 1.357 26 residues pruned to eliminate duplicates Z: 32 20.842 2.230 0.479 0.508 0.839 0.548 CB 1.343 32 residues pruned to eliminate duplicates Z: 34 22.179 2.265 0.382 0.592 0.848 0.727 CB 1.331 34 residues pruned to eliminate duplicates Z: 32 18.549 2.231 0.426 0.482 0.806 0.516 CB 1.322 34 residues pruned to eliminate duplicates Z: 10 9.888 2.001 0.635 0.750 0.667 0.444 N 1.209 10 residues pruned to eliminate duplicates Z: 15 9.349 2.053 0.627 0.441 0.786 0.571 CB 1.011 15 residues pruned to eliminate duplicates Z: 15 18.898 2.267 0.623 0.687 0.929 0.786 CB 1.245 15 residues pruned to eliminate duplicates Z: 9 2.196 1.895 0.506 0.633 0.750 0.375 CB 0.320 9 residues pruned to eliminate duplicates Z: 14 18.682 2.150 0.713 0.777 0.846 0.538 CB 1.302 14 residues pruned to eliminate duplicates Z: 10 17.931 1.991 0.762 0.844 1.000 0.444 N 1.268 10 residues pruned to eliminate duplicates Z: 19 20.222 2.017 0.464 0.808 1.000 0.722 CB 1.234 19 residues pruned to eliminate duplicates Z: 18 11.379 1.872 0.433 0.517 0.882 0.529 N 1.147 18 residues pruned to eliminate duplicates Z: 11 10.042 2.121 0.511 0.603 0.700 0.200 N 1.284 11 residues pruned to eliminate duplicates Z: 12 14.130 2.053 0.480 0.646 0.909 0.364 CB 1.347 11 residues pruned to eliminate duplicates Z: 18 19.489 2.089 0.575 0.794 0.941 0.765 CB 1.180 18 residues pruned to eliminate duplicates Z: 9 9.110 2.384 0.417 0.607 0.750 0.750 CB 1.149 9 residues pruned to eliminate duplicates Z: 15 13.134 2.037 0.374 0.640 0.929 0.500 CB 1.184 15 residues pruned to eliminate duplicates Z: 12 15.884 2.207 0.538 0.723 1.000 0.455 CB 1.153 12 residues pruned to eliminate duplicates Z: 11 11.684 2.234 0.590 0.662 0.800 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 20 20.008 1.984 0.625 0.772 0.947 0.632 CB 1.181 20 residues pruned to eliminate duplicates Z: 20 18.967 1.991 0.577 0.771 0.947 0.421 CB 1.151 19 residues pruned to eliminate duplicates Z: 14 14.993 2.229 0.530 0.763 0.923 0.615 CB 1.046 14 residues pruned to eliminate duplicates Z: 17 14.260 2.088 0.339 0.716 0.812 0.375 CB 1.291 17 residues pruned to eliminate duplicates Z: 7 11.156 1.807 0.918 0.599 0.833 0.667 N 1.435 7 residues pruned to eliminate duplicates Z: 11 10.285 2.038 0.599 0.558 0.800 0.500 CB 1.179 11 residues pruned to eliminate duplicates Z: 11 13.344 1.989 0.567 0.591 1.000 0.400 CB 1.241 11 residues pruned to eliminate duplicates Z: 10 14.760 2.114 0.550 0.730 0.889 0.556 CB 1.373 11 residues pruned to eliminate duplicates Z: 18 21.204 2.130 0.524 0.795 0.941 0.647 CB 1.300 18 residues pruned to eliminate duplicates Z: 9 9.131 1.851 0.550 0.626 1.000 0.500 CB 0.999 9 residues pruned to eliminate duplicates Z: 7 10.830 1.889 0.569 0.769 0.833 0.667 N 1.411 7 residues pruned to eliminate duplicates Z: 9 12.768 1.936 0.385 0.793 0.875 0.375 N 1.489 7 residues pruned to eliminate duplicates Z: 9 17.014 1.933 0.633 0.830 1.000 0.500 CB 1.432 9 residues pruned to eliminate duplicates Z: 11 9.499 1.803 0.454 0.664 0.900 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 9 7.407 1.583 0.583 0.527 0.875 0.375 N 1.163 Z: 8 12.702 1.837 0.948 0.825 1.000 0.714 N 1.013 17 residues pruned to eliminate duplicates Z: 7 3.922 1.720 0.778 0.674 0.667 0.500 N 0.669 6 residues pruned to eliminate duplicates Z: 6 6.070 1.704 1.060 0.629 0.800 0.400 CB 0.857 6 residues pruned to eliminate duplicates Z: 25 17.147 2.123 0.165 0.621 0.958 0.667 CB 1.318 25 residues pruned to eliminate duplicates Z: 13 9.716 2.141 0.423 0.393 0.917 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 25 16.077 2.144 0.302 0.574 0.875 0.542 CB 1.252 24 residues pruned to eliminate duplicates Z: 7 3.798 1.903 0.288 0.288 0.667 0.500 CB 1.205 Z: 6 7.030 1.687 0.617 0.415 1.000 0.400 CA 1.259 Z: 6 10.270 2.014 0.415 0.545 1.000 0.800 CA 1.542 3 residues pruned to eliminate duplicates Z: 18 18.133 2.116 0.303 0.767 1.000 0.765 CB 1.258 18 residues pruned to eliminate duplicates Z: 19 10.168 2.100 0.138 0.444 0.889 0.667 CB 1.194 15 residues pruned to eliminate duplicates Z: 15 17.319 1.976 0.389 0.785 0.929 0.714 CB 1.414 15 residues pruned to eliminate duplicates Z: 24 17.576 2.168 0.199 0.563 0.957 0.739 CB 1.386 38 residues pruned to eliminate duplicates Z: 13 16.375 2.041 0.300 0.877 1.000 1.000 CB 1.293 13 residues pruned to eliminate duplicates Z: 13 14.751 2.085 0.177 0.728 0.917 0.750 CB 1.542 13 residues pruned to eliminate duplicates Z: 24 19.432 2.130 0.399 0.625 0.913 0.739 CB 1.324 24 residues pruned to eliminate duplicates Z: 21 16.004 2.228 0.295 0.492 0.900 0.650 CB 1.389 21 residues pruned to eliminate duplicates Z: 25 16.390 2.147 0.245 0.542 0.958 0.625 CB 1.253 25 residues pruned to eliminate duplicates Z: 25 19.503 2.162 0.240 0.627 0.917 0.792 CB 1.438 25 residues pruned to eliminate duplicates Z: 26 17.841 2.168 0.279 0.574 0.800 0.680 CB 1.498 26 residues pruned to eliminate duplicates Z: 25 20.877 2.172 0.303 0.604 0.958 0.667 CB 1.423 25 residues pruned to eliminate duplicates Z: 19 16.187 2.172 0.377 0.431 0.889 0.556 CB 1.541 19 residues pruned to eliminate duplicates Z: 25 19.323 2.110 0.408 0.653 0.833 0.708 CB 1.382 25 residues pruned to eliminate duplicates Z: 27 12.001 2.024 0.210 0.312 0.885 0.538 CB 1.337 27 residues pruned to eliminate duplicates Z: 6 5.559 2.116 0.561 0.711 0.600 0.200 N 1.036 Z: 10 8.683 1.930 0.067 0.711 1.000 0.667 CB 1.160 9 residues pruned to eliminate duplicates Z: 6 7.336 2.095 -0.195 0.851 1.000 0.800 CB 1.440 6 residues pruned to eliminate duplicates Z: 12 9.839 1.803 0.411 0.492 0.909 0.636 N 1.293 10 residues pruned to eliminate duplicates Z: 13 9.251 1.828 0.333 0.620 0.833 0.583 CB 1.174 11 residues pruned to eliminate duplicates Z: 10 14.259 1.734 0.431 0.814 1.000 0.778 CB 1.458 10 residues pruned to eliminate duplicates Z: 15 8.684 1.815 0.326 0.460 0.857 0.571 CB 1.172 15 residues pruned to eliminate duplicates Z: 12 11.423 1.826 0.469 0.584 0.909 0.545 CB 1.303 12 residues pruned to eliminate duplicates Z: 11 10.970 1.887 0.175 0.714 1.000 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 6 3.750 1.647 0.481 0.310 1.000 0.400 CB 0.848 6 residues pruned to eliminate duplicates Z: 8 4.202 1.823 0.093 0.303 1.000 0.429 CB 0.992 8 residues pruned to eliminate duplicates Z: 11 5.237 1.663 0.358 0.208 0.900 0.100 N 1.150 18 residues pruned to eliminate duplicates Z: 6 3.718 1.264 0.425 0.465 1.000 0.400 N 0.957 Z: 7 2.475 1.729 -0.114 0.355 0.833 0.333 CB 0.926 7 residues pruned to eliminate duplicates Z: 9 10.350 2.243 0.005 0.516 0.875 0.500 CB 1.825 9 residues pruned to eliminate duplicates 225 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 11 D: 6 E: 7 F: 6 G: 11 H: 12 I: 6 J: 16 K: 33 L: 12 M: 27 N: 13 O: 9 P: 28 Q: 14 CC for partial structure against native data = 14.70 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.605, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.715, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.696, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.672, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.658, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.653, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.648, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3449 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 608 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 14.994 2.167 0.602 0.612 1.000 0.600 CB 1.737 B: 8 6.361 2.235 0.052 0.457 0.714 0.714 CB 1.496 C: 8 10.756 2.355 0.608 0.682 0.714 0.286 CB 1.272 8 residues pruned to eliminate duplicates D: 14 13.761 2.051 0.125 0.778 0.846 0.538 CB 1.529 E: 10 16.148 2.021 0.679 0.872 1.000 0.667 CB 1.156 F: 6 5.364 2.190 0.233 0.466 0.800 0.400 CB 1.150 G: 12 10.274 2.060 0.120 0.815 0.909 0.818 CB 1.123 12 residues pruned to eliminate duplicates H: 12 11.858 1.960 0.291 0.734 0.909 0.727 CB 1.260 10 residues pruned to eliminate duplicates I: 17 8.335 2.139 -0.148 0.413 0.875 0.500 CB 1.432 J: 10 4.818 1.890 0.227 0.493 0.778 0.556 CB 0.897 K: 20 23.192 2.084 0.496 0.751 0.947 0.526 CB 1.440 16 residues pruned to eliminate duplicates L: 6 4.266 1.965 -0.116 0.706 0.800 0.200 CB 1.138 M: 22 18.037 2.069 0.143 0.871 0.952 0.571 CB 1.274 18 residues pruned to eliminate duplicates N: 26 14.419 2.166 0.351 0.418 0.760 0.520 CB 1.413 17 residues pruned to eliminate duplicates O: 11 10.442 2.030 0.262 0.578 0.900 0.400 CB 1.329 P: 15 7.945 1.921 0.270 0.451 0.857 0.500 CB 1.069 15 residues pruned to eliminate duplicates Q: 25 22.586 2.174 0.322 0.620 0.917 0.708 CB 1.562 R: 7 3.310 1.768 0.206 0.343 0.667 0.333 CB 1.128 S: 13 15.052 2.117 0.703 0.866 1.000 0.833 CB 0.882 6 residues pruned to eliminate duplicates T: 7 8.627 1.928 0.204 0.708 0.833 0.833 CB 1.507 8 residues pruned to eliminate duplicates U: 15 21.291 1.956 0.563 0.795 0.929 0.643 CB 1.548 15 residues pruned to eliminate duplicates V: 8 8.948 2.196 0.099 0.736 0.857 0.571 CB 1.323 8 residues pruned to eliminate duplicates W: 6 7.049 1.773 0.486 0.543 0.800 0.600 CB 1.434 X: 12 11.369 2.249 0.488 0.842 0.727 0.727 CB 1.050 12 residues pruned to eliminate duplicates Y: 20 18.457 2.076 0.331 0.814 0.947 0.842 CB 1.232 23 residues pruned to eliminate duplicates Z: 10 6.540 2.105 0.131 0.518 0.778 0.556 CB 1.156 10 residues pruned to eliminate duplicates Z: 13 15.632 2.121 0.561 0.727 0.917 0.750 CB 1.212 13 residues pruned to eliminate duplicates Z: 10 7.776 2.196 -0.069 0.475 0.778 0.667 CB 1.672 7 residues pruned to eliminate duplicates Z: 11 7.770 1.954 -0.061 0.528 0.900 0.700 CB 1.448 10 residues pruned to eliminate duplicates Z: 21 13.473 2.160 0.289 0.353 0.750 0.350 CB 1.691 20 residues pruned to eliminate duplicates Z: 10 4.338 2.174 0.375 0.327 0.667 0.333 CB 0.877 Z: 9 7.254 1.914 0.486 0.492 0.875 0.625 CB 1.040 Z: 10 9.103 1.827 0.414 0.710 1.000 0.667 CB 0.970 Z: 11 4.170 1.987 0.387 0.191 0.500 0.300 CB 1.385 Z: 10 3.724 1.679 0.326 0.254 0.667 0.333 CB 1.109 Z: 11 11.405 2.118 0.226 0.777 0.800 0.700 CB 1.360 11 residues pruned to eliminate duplicates Z: 6 7.113 2.371 -0.039 0.758 0.800 0.600 CB 1.387 6 residues pruned to eliminate duplicates Z: 7 9.300 1.933 0.326 0.597 1.000 0.833 CB 1.351 7 residues pruned to eliminate duplicates Z: 7 7.928 2.522 -0.009 0.522 0.833 0.667 CB 1.520 7 residues pruned to eliminate duplicates Z: 15 16.340 2.267 0.737 0.750 0.786 0.571 CB 1.129 15 residues pruned to eliminate duplicates Z: 8 10.087 2.088 0.700 0.857 0.857 0.857 CB 0.924 Z: 23 20.204 2.066 0.324 0.629 0.955 0.818 CB 1.460 22 residues pruned to eliminate duplicates Z: 10 2.833 1.578 0.649 0.393 0.556 0.333 CB 0.731 Z: 9 6.289 1.985 0.168 0.809 1.000 0.875 CB 0.732 Z: 12 12.547 2.193 0.577 0.841 0.818 0.636 CB 0.997 12 residues pruned to eliminate duplicates Z: 9 18.404 1.961 0.591 0.829 1.000 0.875 CB 1.570 8 residues pruned to eliminate duplicates Z: 9 11.206 2.277 0.373 0.590 0.750 0.625 CB 1.550 Z: 9 5.321 1.559 0.060 0.823 0.750 0.500 N 1.147 Z: 9 4.440 1.694 0.498 0.369 0.875 0.500 CB 0.813 Z: 11 3.802 1.763 0.258 0.356 0.800 0.500 CB 0.792 Z: 11 9.742 2.054 0.252 0.581 0.900 0.500 CB 1.231 11 residues pruned to eliminate duplicates Z: 16 18.682 2.218 0.706 0.852 0.933 0.733 CB 1.010 20 residues pruned to eliminate duplicates Z: 9 11.402 2.088 0.389 0.781 1.000 0.625 CB 1.084 9 residues pruned to eliminate duplicates Z: 6 6.002 1.394 0.962 0.527 1.000 0.400 CB 0.956 Z: 11 12.872 2.006 0.347 0.862 1.000 0.800 CB 1.105 11 residues pruned to eliminate duplicates Z: 11 11.039 2.111 0.255 0.594 0.900 0.500 CB 1.338 11 residues pruned to eliminate duplicates 7 1.673 1.917 -0.035 0.409 0.833 0.333 CB 0.487 ? Z: 15 16.434 2.005 0.182 0.810 1.000 0.714 CB 1.416 13 residues pruned to eliminate duplicates Z: 6 3.466 1.884 -0.266 0.696 0.800 0.800 CA 1.171 7 1.380 1.637 0.294 0.703 0.500 0.333 CB 0.442 ? Z: 13 19.154 1.982 0.246 0.843 1.000 0.750 O 1.667 15 residues pruned to eliminate duplicates Z: 16 17.853 1.980 0.268 0.845 0.933 0.800 CB 1.463 13 residues pruned to eliminate duplicates Z: 14 11.699 2.234 0.223 0.357 0.923 0.462 CB 1.502 27 residues pruned to eliminate duplicates Z: 8 5.403 2.005 0.097 0.388 0.857 0.571 CB 1.221 Z: 13 17.405 2.134 0.435 0.870 1.000 0.917 CB 1.198 13 residues pruned to eliminate duplicates Z: 12 7.242 1.968 0.403 0.289 0.909 0.455 CB 1.102 12 residues pruned to eliminate duplicates 6 1.705 1.450 0.798 0.398 0.400 0.400 CB 0.814 ? Z: 16 11.089 2.028 0.398 0.416 0.933 0.667 CB 1.181 16 residues pruned to eliminate duplicates Z: 6 2.836 1.619 0.611 0.480 0.800 0.600 CB 0.620 Z: 15 14.891 2.219 0.388 0.510 0.857 0.857 N 1.493 15 residues pruned to eliminate duplicates Z: 10 9.703 2.110 0.287 0.617 0.778 0.333 CB 1.371 9 residues pruned to eliminate duplicates Z: 16 11.349 2.174 0.349 0.452 0.867 0.667 CB 1.211 16 residues pruned to eliminate duplicates Z: 6 5.155 2.212 0.203 0.380 1.000 0.600 CB 0.984 Z: 9 6.959 1.449 0.809 0.680 0.875 0.625 N 0.910 Z: 9 5.910 1.894 0.593 0.612 0.875 0.500 CB 0.711 9 residues pruned to eliminate duplicates Z: 10 15.002 2.077 0.339 0.789 0.889 0.667 CB 1.569 10 residues pruned to eliminate duplicates Z: 13 18.311 2.055 0.671 0.836 0.917 0.500 CB 1.257 13 residues pruned to eliminate duplicates Z: 10 12.663 1.871 0.710 0.696 0.889 0.444 CB 1.242 Z: 14 6.910 1.859 0.387 0.339 1.000 0.385 CB 0.885 Z: 9 11.846 1.911 0.506 0.778 1.000 0.500 N 1.139 6 residues pruned to eliminate duplicates Z: 14 9.953 2.187 0.509 0.583 0.846 0.615 CB 0.913 14 residues pruned to eliminate duplicates Z: 6 2.268 1.530 0.129 0.442 0.600 0.600 N 1.038 Z: 6 3.732 1.626 -0.119 0.731 0.800 0.400 CB 1.182 10 residues pruned to eliminate duplicates Z: 10 13.762 2.091 0.465 0.834 0.778 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 10 8.279 1.837 0.514 0.382 0.778 0.444 N 1.445 Z: 13 15.118 2.125 0.650 0.861 0.917 0.917 CB 0.997 13 residues pruned to eliminate duplicates Z: 8 9.972 1.886 0.235 0.838 1.000 0.714 CB 1.210 10 residues pruned to eliminate duplicates Z: 9 7.834 1.599 0.520 0.810 1.000 0.875 CB 0.870 8 residues pruned to eliminate duplicates Z: 9 3.146 1.655 -0.116 0.282 0.750 0.500 O 1.297 Z: 9 8.185 1.948 0.069 0.845 1.000 0.875 CB 1.033 Z: 12 4.452 1.597 0.417 0.266 0.727 0.455 N 1.065 6 1.957 1.778 0.611 0.358 0.600 0.400 CB 0.593 ? Z: 6 3.172 2.002 0.463 0.764 1.000 0.600 CB 0.383 Z: 9 5.440 1.702 0.167 0.391 0.875 0.625 C 1.242 Z: 14 15.497 2.253 0.408 0.620 0.769 0.692 CB 1.572 14 residues pruned to eliminate duplicates Z: 13 15.677 1.977 0.452 0.814 0.917 0.750 CB 1.308 13 residues pruned to eliminate duplicates Z: 7 5.117 2.139 0.266 0.364 0.833 0.500 CB 1.072 Z: 12 9.715 2.121 0.312 0.550 0.909 0.455 CB 1.103 Z: 6 7.894 1.711 0.431 0.572 0.800 0.600 CB 1.683 Z: 6 6.401 1.556 0.611 0.477 0.800 0.400 C 1.461 Z: 9 4.928 1.705 0.192 0.255 0.875 0.375 CB 1.298 Z: 7 5.170 1.986 0.400 0.633 0.833 0.333 CB 0.804 Z: 20 17.920 2.102 0.268 0.761 0.947 0.526 CB 1.292 20 residues pruned to eliminate duplicates Z: 7 5.555 1.893 0.153 0.745 1.000 0.500 CB 0.834 Z: 10 4.536 1.732 0.174 0.679 0.778 0.556 CB 0.810 Z: 9 4.804 1.455 1.052 0.285 0.750 0.500 N 0.966 Z: 7 3.886 1.494 0.307 0.390 0.833 0.500 N 1.095 Z: 6 3.279 1.480 0.292 0.424 0.800 0.400 CB 1.037 Z: 6 6.790 1.828 0.599 0.421 0.800 0.400 N 1.409 Z: 6 3.555 1.879 0.677 0.416 0.600 0.400 CB 0.918 5 residues pruned to eliminate duplicates Z: 15 19.601 2.000 0.499 0.854 1.000 0.786 CB 1.290 15 residues pruned to eliminate duplicates Z: 6 3.865 1.699 0.599 0.409 0.600 0.400 N 1.167 6 1.813 1.258 0.635 0.461 0.600 0.400 O 0.684 ? Z: 7 5.346 1.505 0.358 0.612 1.000 0.667 CB 0.960 Z: 16 17.110 1.896 0.406 0.877 0.933 0.800 CB 1.289 16 residues pruned to eliminate duplicates Z: 6 4.121 2.005 0.275 0.431 0.800 0.400 CB 0.967 Z: 8 2.958 1.752 0.114 0.309 0.571 0.286 CB 1.239 Z: 13 11.037 1.961 0.303 0.685 0.833 0.833 CB 1.262 13 residues pruned to eliminate duplicates Z: 10 8.592 1.979 0.672 0.324 0.889 0.444 CB 1.181 6 residues pruned to eliminate duplicates Z: 11 9.343 2.055 0.179 0.748 1.000 0.700 CB 0.977 10 residues pruned to eliminate duplicates Z: 6 2.171 1.755 0.576 0.880 1.000 0.800 CB 0.254 Z: 6 4.828 1.692 0.608 0.293 0.800 0.600 CB 1.251 7 residues pruned to eliminate duplicates Z: 6 5.985 2.002 0.468 0.813 1.000 0.600 CB 0.694 Z: 8 5.214 1.900 0.303 0.395 0.714 0.286 CB 1.245 Z: 7 4.664 1.903 0.190 0.408 1.000 0.833 CB 0.927 Z: 23 14.539 1.939 0.220 0.743 0.909 0.591 CB 1.159 23 residues pruned to eliminate duplicates Z: 6 3.821 1.905 0.073 0.600 0.800 0.600 CB 0.950 6 residues pruned to eliminate duplicates Z: 10 6.258 1.833 0.520 0.508 0.667 0.444 CB 1.114 9 residues pruned to eliminate duplicates Z: 20 18.082 2.103 0.399 0.546 0.842 0.526 CB 1.601 20 residues pruned to eliminate duplicates Z: 8 7.418 1.956 0.258 0.519 0.857 0.571 CB 1.304 Z: 7 3.144 1.641 0.176 0.359 0.667 0.500 CB 1.162 Z: 9 6.596 1.961 0.236 0.535 0.875 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 12 3.431 1.859 0.389 0.315 0.545 0.364 CB 0.901 18 residues pruned to eliminate duplicates Z: 6 3.015 1.222 0.431 0.575 0.800 0.600 N 0.896 Z: 7 3.363 1.513 0.222 0.411 0.833 0.667 CA 0.979 7 residues pruned to eliminate duplicates Z: 7 3.695 1.576 0.189 0.414 0.833 0.667 CB 1.057 Z: 6 3.259 1.219 0.415 0.621 1.000 0.800 N 0.754 Z: 9 2.441 1.123 0.118 0.383 0.875 0.500 N 0.890 Z: 10 10.155 1.799 0.532 0.619 0.889 0.667 CB 1.235 19 residues pruned to eliminate duplicates Z: 12 10.420 1.822 0.636 0.814 0.818 0.455 N 0.981 12 residues pruned to eliminate duplicates 7 1.451 1.472 0.222 0.100 0.667 0.500 CB 0.824 ? Z: 6 2.696 1.794 0.302 0.310 0.800 0.400 CB 0.796 Z: 9 2.911 1.098 0.413 0.448 1.000 1.000 O 0.700 Z: 6 3.462 1.262 0.325 0.644 1.000 0.800 CA 0.809 Z: 8 9.929 2.049 0.357 0.626 0.857 0.571 O 1.399 8 residues pruned to eliminate duplicates Z: 27 17.054 2.061 0.379 0.515 0.808 0.538 CB 1.436 27 residues pruned to eliminate duplicates Z: 6 2.778 1.594 0.312 0.427 0.600 0.400 CB 1.068 Z: 6 2.581 1.358 0.490 0.563 0.800 0.600 CB 0.671 Z: 6 5.260 1.540 0.583 0.627 0.800 0.400 N 1.071 Z: 6 5.919 1.673 0.445 0.477 0.800 0.600 CB 1.401 Z: 19 3.831 1.528 0.384 0.223 0.611 0.278 CB 0.967 Z: 9 3.717 1.510 0.205 0.472 0.750 0.625 CB 0.990 Z: 11 7.863 1.786 0.632 0.388 0.800 0.600 CB 1.201 Z: 7 3.250 1.238 0.868 0.495 0.667 0.500 N 0.864 Z: 6 4.565 1.827 0.091 0.652 1.000 0.400 CB 0.889 Z: 7 3.395 1.438 0.817 0.272 0.667 0.333 CB 1.032 Z: 9 5.107 1.795 1.091 0.187 0.625 0.375 N 1.120 Z: 12 7.250 2.110 0.305 0.303 0.727 0.273 CB 1.359 12 residues pruned to eliminate duplicates Z: 11 3.542 1.603 0.610 0.287 0.600 0.400 CB 0.919 Using tripeptides from previous cycle as seeds Z: 6 4.288 1.631 0.505 0.582 0.800 0.400 O 0.902 4 residues pruned to eliminate duplicates Z: 8 8.157 1.662 0.322 0.659 1.000 0.286 CB 1.210 14 residues pruned to eliminate duplicates Z: 8 10.039 1.743 0.385 0.669 1.000 0.571 CB 1.346 8 residues pruned to eliminate duplicates Z: 7 8.590 1.858 0.347 0.671 0.833 0.667 CB 1.437 8 residues pruned to eliminate duplicates Z: 8 8.172 1.664 0.354 0.761 1.000 0.857 CB 1.087 8 residues pruned to eliminate duplicates Z: 6 2.855 1.580 0.182 0.551 0.800 0.600 CB 0.814 6 residues pruned to eliminate duplicates Z: 7 11.463 2.293 0.103 0.635 1.000 0.500 CB 1.630 7 residues pruned to eliminate duplicates Z: 9 18.908 2.090 0.646 0.847 0.875 0.750 CB 1.649 9 residues pruned to eliminate duplicates Z: 11 8.657 1.871 0.503 0.582 0.700 0.700 N 1.286 11 residues pruned to eliminate duplicates Z: 9 9.710 1.919 0.622 0.415 0.875 0.375 CB 1.378 9 residues pruned to eliminate duplicates Z: 10 18.318 2.126 0.410 0.872 0.889 0.778 N 1.670 10 residues pruned to eliminate duplicates Z: 11 13.734 1.958 0.671 0.684 0.900 0.800 CB 1.246 11 residues pruned to eliminate duplicates Z: 11 13.557 1.947 0.473 0.661 1.000 0.500 CB 1.288 11 residues pruned to eliminate duplicates Z: 11 11.237 1.952 0.223 0.799 0.900 0.300 CB 1.273 11 residues pruned to eliminate duplicates Z: 10 14.099 2.100 0.432 0.825 0.889 0.667 CB 1.327 10 residues pruned to eliminate duplicates Z: 6 5.055 1.453 0.505 0.364 1.000 0.600 CB 1.196 Z: 7 9.167 2.037 0.466 0.781 1.000 0.667 CB 0.978 Z: 6 12.268 2.034 0.653 0.789 1.000 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 7 8.563 1.834 0.769 0.784 0.833 0.667 CB 1.007 6 residues pruned to eliminate duplicates Z: 7 13.832 2.019 0.713 0.831 1.000 0.667 CB 1.228 9 residues pruned to eliminate duplicates Z: 7 15.430 2.151 0.540 0.833 1.000 0.667 CB 1.427 6 residues pruned to eliminate duplicates Z: 6 7.552 1.901 0.661 0.603 0.800 0.200 C 1.212 15 residues pruned to eliminate duplicates Z: 11 8.176 1.771 0.490 0.809 0.900 0.600 CB 0.832 11 residues pruned to eliminate duplicates Z: 13 15.801 1.970 0.409 0.660 1.000 0.583 CB 1.417 13 residues pruned to eliminate duplicates Z: 12 10.942 1.951 0.631 0.609 0.727 0.545 CB 1.285 12 residues pruned to eliminate duplicates Z: 9 14.272 2.208 0.619 0.644 0.875 0.500 CB 1.411 9 residues pruned to eliminate duplicates Z: 9 16.114 2.159 0.742 0.743 0.875 0.750 N 1.392 9 residues pruned to eliminate duplicates Z: 8 13.205 2.012 0.730 0.683 0.857 0.714 CB 1.414 8 residues pruned to eliminate duplicates Z: 9 15.199 2.120 0.689 0.708 0.875 0.750 CB 1.419 9 residues pruned to eliminate duplicates Z: 6 5.403 1.856 0.606 0.284 0.800 0.800 CA 1.293 Z: 6 3.913 1.995 0.546 0.192 0.800 0.400 CB 1.025 6 residues pruned to eliminate duplicates Z: 11 11.061 2.061 0.436 0.469 0.900 0.400 CB 1.355 16 residues pruned to eliminate duplicates Z: 6 5.486 1.507 0.725 0.451 0.800 0.600 N 1.240 6 residues pruned to eliminate duplicates Z: 13 9.807 2.049 0.379 0.390 0.917 0.333 CB 1.228 13 residues pruned to eliminate duplicates Z: 6 2.564 1.515 0.467 0.554 1.000 0.400 CB 0.490 6 residues pruned to eliminate duplicates Z: 12 11.297 2.056 0.569 0.478 0.909 0.364 CB 1.187 12 residues pruned to eliminate duplicates Z: 7 2.524 1.439 0.662 0.309 0.667 0.500 N 0.799 6 1.762 1.302 0.777 0.234 0.600 0.200 N 0.774 ? Z: 8 8.503 1.650 0.533 0.578 1.000 0.714 CA 1.179 8 residues pruned to eliminate duplicates Z: 18 16.991 2.269 0.274 0.476 0.882 0.529 CB 1.655 18 residues pruned to eliminate duplicates Z: 16 9.683 1.927 0.480 0.585 0.800 0.400 CB 1.010 16 residues pruned to eliminate duplicates Z: 18 10.970 2.366 0.010 0.441 0.765 0.471 CB 1.547 18 residues pruned to eliminate duplicates Z: 29 19.530 2.283 0.315 0.507 0.893 0.571 CB 1.367 29 residues pruned to eliminate duplicates Z: 19 16.231 2.245 0.384 0.531 0.944 0.667 CB 1.264 19 residues pruned to eliminate duplicates Z: 16 20.016 2.365 0.541 0.618 0.867 0.667 CB 1.463 16 residues pruned to eliminate duplicates Z: 26 20.707 2.346 0.530 0.536 0.800 0.560 CB 1.392 26 residues pruned to eliminate duplicates Z: 20 16.422 2.196 0.500 0.616 0.895 0.632 CB 1.146 20 residues pruned to eliminate duplicates Z: 17 16.656 2.317 0.207 0.548 1.000 0.688 CB 1.421 17 residues pruned to eliminate duplicates Z: 20 21.964 2.276 0.599 0.575 0.947 0.579 CB 1.360 26 residues pruned to eliminate duplicates Z: 18 18.286 2.168 0.485 0.889 1.000 0.765 CB 0.992 17 residues pruned to eliminate duplicates Z: 12 20.693 2.197 0.803 0.847 0.909 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 23 25.811 2.321 0.483 0.760 0.955 0.773 CB 1.330 23 residues pruned to eliminate duplicates Z: 32 12.944 2.158 0.166 0.476 0.710 0.452 CB 1.334 32 residues pruned to eliminate duplicates Z: 13 11.698 2.183 0.683 0.499 0.750 0.583 N 1.227 13 residues pruned to eliminate duplicates Z: 23 19.351 2.205 0.359 0.586 0.864 0.545 CB 1.468 23 residues pruned to eliminate duplicates Z: 25 12.514 2.129 0.255 0.521 0.875 0.542 CB 1.071 25 residues pruned to eliminate duplicates Z: 21 17.680 2.217 0.519 0.527 0.850 0.300 CB 1.344 21 residues pruned to eliminate duplicates Z: 10 5.194 1.673 0.723 0.473 0.667 0.222 N 0.925 10 residues pruned to eliminate duplicates Z: 11 4.995 1.832 0.557 0.470 0.700 0.300 CB 0.816 11 residues pruned to eliminate duplicates Z: 9 6.429 1.864 0.680 0.560 0.625 0.375 CB 1.096 9 residues pruned to eliminate duplicates Z: 8 10.801 1.735 0.431 0.774 1.000 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 9 13.130 1.962 0.409 0.795 1.000 0.625 N 1.297 11 residues pruned to eliminate duplicates Z: 8 5.268 1.868 0.544 0.702 0.571 0.286 N 1.006 8 residues pruned to eliminate duplicates Z: 11 11.834 1.871 0.335 0.806 1.000 0.600 CB 1.147 10 residues pruned to eliminate duplicates Z: 10 16.404 1.902 0.410 0.874 1.000 0.889 CB 1.485 11 residues pruned to eliminate duplicates Z: 11 14.748 1.850 0.697 0.813 1.000 0.600 CB 1.132 10 residues pruned to eliminate duplicates Z: 7 17.382 1.874 1.324 0.767 1.000 0.500 CB 1.286 7 residues pruned to eliminate duplicates Z: 7 16.371 1.793 1.482 0.763 0.833 0.500 CB 1.427 7 residues pruned to eliminate duplicates Z: 6 4.152 1.870 0.742 0.518 0.800 0.600 N 0.700 6 residues pruned to eliminate duplicates Z: 9 13.339 2.139 0.349 0.688 1.000 0.875 CB 1.377 10 residues pruned to eliminate duplicates Z: 7 5.523 1.685 0.625 0.380 0.833 0.333 CB 1.123 7 residues pruned to eliminate duplicates Z: 27 19.094 2.137 0.359 0.534 0.808 0.615 CB 1.544 27 residues pruned to eliminate duplicates Z: 22 21.447 2.227 0.279 0.667 1.000 0.857 CB 1.407 22 residues pruned to eliminate duplicates Z: 13 14.578 2.148 0.437 0.546 1.000 0.500 CB 1.304 13 residues pruned to eliminate duplicates Z: 7 7.822 1.728 0.544 0.437 1.000 0.667 N 1.278 7 residues pruned to eliminate duplicates Z: 24 20.188 2.148 0.443 0.472 0.870 0.652 CB 1.607 24 residues pruned to eliminate duplicates Z: 26 18.919 2.180 0.361 0.482 0.920 0.680 CB 1.412 28 residues pruned to eliminate duplicates Z: 12 14.197 2.144 0.307 0.871 1.000 0.818 CB 1.114 12 residues pruned to eliminate duplicates Z: 30 22.246 2.110 0.356 0.545 0.966 0.621 CB 1.431 30 residues pruned to eliminate duplicates Z: 23 21.042 2.118 0.396 0.584 0.909 0.682 CB 1.540 23 residues pruned to eliminate duplicates Z: 9 14.292 2.092 0.498 0.864 0.875 0.875 N 1.351 9 residues pruned to eliminate duplicates Z: 20 21.304 2.219 0.397 0.617 0.947 0.632 CB 1.489 20 residues pruned to eliminate duplicates Z: 22 18.509 2.206 0.321 0.579 0.905 0.667 CB 1.419 22 residues pruned to eliminate duplicates Z: 25 22.021 2.180 0.363 0.547 0.958 0.833 CB 1.507 25 residues pruned to eliminate duplicates Z: 32 25.872 2.157 0.484 0.581 0.871 0.581 CB 1.542 38 residues pruned to eliminate duplicates Z: 12 18.493 2.173 0.210 0.830 1.000 0.727 CB 1.595 12 residues pruned to eliminate duplicates Z: 13 19.850 2.179 0.324 0.741 0.917 0.583 CB 1.746 13 residues pruned to eliminate duplicates Z: 13 20.220 2.107 0.239 0.807 1.000 0.583 CB 1.712 13 residues pruned to eliminate duplicates Z: 6 2.619 1.984 0.622 0.377 0.400 0.400 N 1.037 6 residues pruned to eliminate duplicates Z: 16 14.450 2.025 0.295 0.793 0.867 0.600 CB 1.270 16 residues pruned to eliminate duplicates Z: 32 16.088 2.052 0.270 0.482 0.903 0.613 CB 1.251 32 residues pruned to eliminate duplicates Z: 7 4.269 1.613 -0.053 0.489 1.000 0.333 N 1.154 Z: 6 2.649 1.420 0.945 0.520 0.600 0.400 N 0.701 Z: 21 22.679 2.138 0.460 0.772 0.950 0.700 CB 1.344 22 residues pruned to eliminate duplicates Z: 7 3.518 1.663 0.057 0.698 1.000 0.500 N 0.682 7 residues pruned to eliminate duplicates Z: 9 2.338 1.555 0.208 0.572 0.875 0.500 N 0.469 7 residues pruned to eliminate duplicates 6 1.988 1.706 -0.157 0.594 0.600 0.200 N 0.942 ? Z: 20 13.053 1.939 0.209 0.765 0.895 0.526 CB 1.128 20 residues pruned to eliminate duplicates Z: 15 14.156 2.144 0.493 0.643 0.786 0.286 CB 1.316 15 residues pruned to eliminate duplicates Z: 13 9.865 2.005 0.517 0.597 0.750 0.417 CB 1.137 13 residues pruned to eliminate duplicates Z: 17 15.231 2.055 0.666 0.588 0.812 0.375 CB 1.259 17 residues pruned to eliminate duplicates Z: 16 9.817 2.012 0.419 0.573 0.733 0.600 CB 1.128 16 residues pruned to eliminate duplicates Z: 17 13.846 2.154 0.402 0.611 1.000 0.500 CB 1.031 20 residues pruned to eliminate duplicates Z: 23 24.075 2.057 0.453 0.770 1.000 0.636 CB 1.353 19 residues pruned to eliminate duplicates Z: 24 16.524 2.046 0.447 0.748 0.739 0.478 CB 1.262 24 residues pruned to eliminate duplicates Z: 21 17.140 2.021 0.555 0.645 0.900 0.500 CB 1.183 21 residues pruned to eliminate duplicates Z: 8 10.825 2.024 0.910 0.575 0.857 0.714 CB 1.149 Z: 23 21.425 2.083 0.508 0.784 0.864 0.455 CB 1.312 31 residues pruned to eliminate duplicates Z: 22 14.876 1.722 0.684 0.594 0.905 0.429 CB 1.131 22 residues pruned to eliminate duplicates Z: 10 11.829 2.127 0.184 0.754 0.889 0.556 CB 1.405 Z: 24 18.002 2.038 0.499 0.752 0.870 0.522 CB 1.129 34 residues pruned to eliminate duplicates Z: 15 12.931 2.227 0.365 0.707 0.714 0.357 CB 1.319 15 residues pruned to eliminate duplicates 6 1.467 1.771 -0.220 0.388 0.800 0.600 CB 0.668 ? Z: 7 7.306 2.044 0.032 0.675 0.833 0.667 CB 1.443 6 residues pruned to eliminate duplicates Z: 7 7.496 1.988 0.065 0.846 1.000 1.000 CB 1.074 7 residues pruned to eliminate duplicates Z: 7 5.301 1.924 0.085 0.724 0.667 0.167 CB 1.271 Z: 10 8.746 1.567 0.234 0.844 1.000 0.778 N 1.122 Z: 11 8.699 1.512 0.323 0.745 1.000 0.600 CB 1.105 Z: 9 7.827 1.617 0.226 0.801 0.875 0.750 N 1.226 9 residues pruned to eliminate duplicates 219 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 6 D: 6 E: 6 F: 6 G: 6 H: 6 I: 9 J: 7 K: 10 L: 6 M: 7 N: 11 O: 13 P: 33 Q: 11 R: 26 S: 23 T: 10 CC for partial structure against native data = 14.65 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.601, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.710, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.692, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.671, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.664, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.658, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.652, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.648, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3512 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 622 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 22.011 2.260 0.410 0.760 0.882 0.647 CB 1.507 B: 14 17.802 2.145 0.272 0.752 0.923 0.769 CB 1.565 14 residues pruned to eliminate duplicates C: 10 9.400 2.141 -0.002 0.558 0.889 0.444 CB 1.559 D: 9 8.160 2.268 0.038 0.518 0.750 0.625 CB 1.605 9 residues pruned to eliminate duplicates E: 8 2.754 1.847 0.092 0.328 0.714 0.571 CB 0.872 F: 13 4.481 1.933 -0.178 0.320 0.667 0.417 CB 1.489 13 residues pruned to eliminate duplicates G: 15 5.612 1.838 0.314 0.370 0.786 0.500 CB 0.909 H: 20 18.265 2.050 0.127 0.759 1.000 0.632 CB 1.440 20 residues pruned to eliminate duplicates I: 10 16.000 1.845 0.650 0.909 1.000 0.778 N 1.244 J: 7 10.721 2.221 0.075 0.779 1.000 0.667 CB 1.433 K: 10 15.013 2.329 0.298 0.560 1.000 0.667 CB 1.562 L: 9 11.863 2.320 0.338 0.597 0.875 0.500 CB 1.408 M: 11 9.656 2.206 -0.133 0.545 0.900 0.500 CB 1.696 10 residues pruned to eliminate duplicates N: 33 19.719 2.006 0.399 0.526 0.906 0.531 CB 1.335 9 residues pruned to eliminate duplicates O: 18 17.259 2.232 0.267 0.633 1.000 0.588 CB 1.306 18 residues pruned to eliminate duplicates P: 8 7.212 2.203 0.258 0.573 0.714 0.429 CB 1.283 Q: 12 7.316 2.060 0.061 0.419 0.818 0.182 CB 1.343 12 residues pruned to eliminate duplicates R: 11 6.105 1.988 0.362 0.411 0.800 0.400 CB 0.978 S: 11 19.460 2.231 0.420 0.798 1.000 0.800 CB 1.497 11 residues pruned to eliminate duplicates T: 16 21.623 2.051 0.894 0.860 0.933 0.667 CB 1.132 7 residues pruned to eliminate duplicates U: 10 12.694 2.097 0.172 0.804 0.889 0.556 CB 1.486 10 residues pruned to eliminate duplicates V: 10 8.823 2.246 -0.110 0.476 0.889 0.444 CB 1.695 10 residues pruned to eliminate duplicates W: 15 8.926 1.986 0.269 0.811 0.786 0.714 CB 0.919 15 residues pruned to eliminate duplicates X: 9 3.463 1.933 0.182 0.224 0.500 0.500 N 1.480 Y: 9 5.780 1.979 0.424 0.364 0.625 0.500 CB 1.344 Z: 16 10.646 1.936 0.040 0.852 0.867 0.667 CB 1.166 15 residues pruned to eliminate duplicates Z: 12 14.204 2.076 0.589 0.711 0.909 0.727 CB 1.180 11 residues pruned to eliminate duplicates Z: 10 17.353 1.801 1.037 0.846 1.000 0.889 CB 1.172 Z: 6 4.752 1.956 0.535 0.619 0.600 0.400 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 3.675 2.286 0.455 0.289 0.400 0.400 CB 1.566 Z: 6 2.050 2.019 0.220 0.762 1.000 0.800 CB 0.295 Z: 9 9.046 1.546 0.486 0.688 1.000 0.625 CB 1.171 Z: 10 8.292 2.224 0.250 0.514 0.778 0.444 CB 1.261 10 residues pruned to eliminate duplicates Z: 14 14.986 2.041 0.183 0.874 1.000 0.846 CB 1.253 14 residues pruned to eliminate duplicates Z: 9 4.686 1.677 0.167 0.636 0.875 0.625 CB 0.851 Z: 10 16.268 2.148 0.232 0.885 1.000 1.000 CB 1.480 10 residues pruned to eliminate duplicates Z: 6 6.399 1.996 0.226 0.530 1.000 0.600 CB 1.135 7 residues pruned to eliminate duplicates Z: 6 7.021 1.885 -0.035 0.869 1.000 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 14 9.157 1.912 0.367 0.474 0.769 0.692 CB 1.297 11 residues pruned to eliminate duplicates Z: 21 13.397 1.925 0.602 0.500 0.800 0.300 CB 1.214 19 residues pruned to eliminate duplicates Z: 14 8.516 1.982 0.310 0.856 0.923 0.846 CB 0.726 15 residues pruned to eliminate duplicates Z: 7 4.481 1.718 0.033 0.723 1.000 0.667 CB 0.843 Z: 8 2.552 1.748 0.583 0.212 0.714 0.286 N 0.685 Z: 6 2.458 1.818 0.341 0.407 0.600 0.600 CB 0.828 Z: 12 12.910 2.017 0.528 0.722 0.727 0.364 CB 1.422 12 residues pruned to eliminate duplicates Z: 10 5.747 2.003 0.022 0.314 0.889 0.222 CB 1.294 10 residues pruned to eliminate duplicates Z: 9 10.556 2.013 0.415 0.538 1.000 0.625 CB 1.262 Z: 9 5.325 1.972 0.048 0.519 0.750 0.375 CB 1.192 6 1.507 1.841 0.682 0.386 0.800 0.600 CB 0.307 ? Z: 19 6.967 1.856 0.156 0.296 0.778 0.500 CB 1.236 19 residues pruned to eliminate duplicates Z: 10 16.058 2.248 0.488 0.758 1.000 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 11 7.405 2.015 0.186 0.506 0.900 0.400 CB 1.082 10 residues pruned to eliminate duplicates Z: 10 14.933 1.947 0.792 0.785 0.778 0.778 CB 1.428 Z: 9 7.041 2.155 0.021 0.372 0.750 0.500 CB 1.728 9 residues pruned to eliminate duplicates Z: 6 5.995 2.130 0.384 0.827 0.800 0.800 CB 0.857 Z: 7 7.253 1.875 0.329 0.863 1.000 0.500 CB 0.872 Z: 17 17.699 2.125 0.694 0.848 0.938 0.812 CB 0.973 17 residues pruned to eliminate duplicates Z: 7 10.280 1.945 0.761 0.674 0.833 0.500 CB 1.253 Z: 9 3.195 1.548 0.387 0.235 0.625 0.250 CB 1.146 Z: 11 6.275 1.914 0.271 0.425 0.800 0.400 CB 1.102 11 residues pruned to eliminate duplicates Z: 7 5.178 1.265 0.462 0.632 1.000 0.833 CB 1.010 Z: 6 2.315 1.683 0.929 0.291 0.600 0.400 CB 0.672 Z: 13 12.915 1.895 0.439 0.807 0.833 0.750 CB 1.255 13 residues pruned to eliminate duplicates Z: 18 18.558 2.058 0.482 0.916 0.941 0.882 CB 1.107 17 residues pruned to eliminate duplicates Z: 10 8.601 2.137 0.745 0.489 0.667 0.556 CB 1.166 Z: 7 4.288 1.540 0.236 0.521 0.833 0.333 CB 1.081 Z: 9 7.744 2.192 -0.069 0.531 0.750 0.750 CB 1.734 9 residues pruned to eliminate duplicates Z: 6 8.922 1.860 0.492 0.655 0.800 0.400 CB 1.557 Z: 12 7.906 1.800 0.136 0.618 0.818 0.545 N 1.274 12 residues pruned to eliminate duplicates Z: 10 16.185 2.175 0.530 0.724 1.000 0.444 CB 1.325 10 residues pruned to eliminate duplicates Z: 11 8.790 1.972 0.801 0.788 0.800 0.500 CB 0.759 10 residues pruned to eliminate duplicates Z: 7 2.826 1.553 0.281 0.434 0.667 0.500 CB 0.931 7 residues pruned to eliminate duplicates Z: 6 3.043 1.808 0.279 0.428 0.800 0.200 CB 0.793 5 residues pruned to eliminate duplicates Z: 10 14.245 1.765 0.356 0.843 1.000 0.778 N 1.477 10 residues pruned to eliminate duplicates Z: 9 5.496 1.799 0.627 0.383 0.750 0.500 CB 1.003 Z: 11 15.099 2.232 0.057 0.867 0.900 0.700 CB 1.645 11 residues pruned to eliminate duplicates Z: 9 2.285 1.765 0.108 0.285 0.750 0.375 CB 0.702 Z: 8 7.396 1.927 0.497 0.689 0.857 0.571 CB 0.951 Z: 8 3.152 1.790 0.004 0.198 0.714 0.286 CB 1.329 8 residues pruned to eliminate duplicates Z: 8 6.036 1.726 0.190 0.674 1.000 0.714 CB 0.946 8 residues pruned to eliminate duplicates Z: 6 6.373 2.064 0.117 0.726 0.800 0.800 CB 1.261 Z: 11 6.710 1.977 0.310 0.494 0.900 0.400 CB 0.915 11 residues pruned to eliminate duplicates Z: 8 7.642 1.841 0.109 0.764 1.000 0.857 CB 1.119 8 residues pruned to eliminate duplicates 6 0.697 1.423 1.081 0.299 0.600 0.400 CB 0.220 ? Z: 8 3.486 1.552 0.641 0.276 0.857 0.429 CB 0.778 Z: 9 11.928 1.850 0.941 0.453 0.750 0.250 N 1.643 Z: 14 16.601 1.984 0.370 0.818 1.000 0.846 CB 1.285 14 residues pruned to eliminate duplicates Z: 6 6.089 1.846 0.822 0.681 0.600 0.600 CB 1.143 5 residues pruned to eliminate duplicates Z: 7 6.860 1.799 0.634 0.801 1.000 0.833 CB 0.732 Z: 13 15.547 1.997 0.481 0.825 1.000 0.667 CB 1.146 13 residues pruned to eliminate duplicates Z: 10 4.234 1.982 0.182 0.333 0.778 0.333 CB 0.930 6 residues pruned to eliminate duplicates Z: 13 19.920 2.034 0.395 0.841 1.000 0.917 N 1.512 13 residues pruned to eliminate duplicates Z: 10 4.183 1.955 -0.113 0.509 0.667 0.444 CB 1.196 Z: 11 12.713 1.910 0.691 0.718 0.800 0.700 CB 1.277 9 residues pruned to eliminate duplicates Z: 8 4.771 1.414 1.366 0.304 0.714 0.571 N 0.939 Z: 11 2.634 1.723 -0.051 0.524 0.700 0.300 CB 0.711 Z: 6 7.759 2.038 -0.006 0.639 1.000 0.400 N 1.504 6 residues pruned to eliminate duplicates Z: 12 6.930 1.625 0.440 0.406 0.818 0.455 N 1.205 Z: 6 13.231 2.124 0.381 0.772 1.000 0.800 CB 1.585 Z: 6 3.616 1.605 0.357 0.291 0.800 0.600 CB 1.174 Z: 15 6.779 1.739 0.410 0.490 0.643 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 8 10.048 1.989 0.314 0.594 1.000 0.714 CB 1.329 Z: 10 5.168 1.888 0.180 0.469 0.778 0.444 CB 1.026 10 residues pruned to eliminate duplicates Z: 6 8.347 1.705 0.421 0.748 1.000 0.600 CB 1.235 6 residues pruned to eliminate duplicates Z: 8 6.222 1.658 0.312 0.692 0.857 0.571 CB 1.058 8 residues pruned to eliminate duplicates Z: 7 4.949 2.194 0.029 0.852 1.000 0.833 CB 0.662 7 residues pruned to eliminate duplicates Z: 6 5.057 1.842 0.167 0.842 1.000 1.000 CB 0.784 Z: 7 7.887 1.676 0.843 0.485 0.833 0.500 CB 1.270 Z: 10 3.034 1.655 0.257 0.108 0.778 0.444 N 1.028 Z: 12 6.612 1.927 0.641 0.551 0.818 0.455 CB 0.733 10 residues pruned to eliminate duplicates Z: 7 7.016 1.740 0.226 0.758 0.833 0.833 N 1.281 7 residues pruned to eliminate duplicates Z: 12 4.631 1.790 0.490 0.211 0.636 0.182 CB 1.157 9 residues pruned to eliminate duplicates Z: 7 4.243 1.285 0.798 0.398 0.833 0.333 N 1.002 Z: 7 3.289 1.824 0.476 0.475 0.667 0.333 CB 0.768 Z: 8 4.236 1.511 0.135 0.649 0.857 0.857 CB 0.948 Z: 11 4.335 1.407 0.068 0.500 0.900 0.500 CB 1.014 Z: 11 12.704 1.888 0.813 0.829 0.900 0.800 CB 0.982 11 residues pruned to eliminate duplicates Z: 7 2.088 0.996 0.988 0.326 0.833 0.667 CB 0.626 Z: 7 4.274 2.073 0.159 0.353 0.667 0.333 CB 1.277 4 residues pruned to eliminate duplicates Z: 9 11.062 1.840 0.233 0.767 1.000 0.500 CB 1.361 Z: 6 2.873 2.002 -0.016 0.221 0.800 0.200 O 1.131 6 residues pruned to eliminate duplicates Z: 14 7.743 1.994 0.102 0.391 0.769 0.462 CB 1.425 14 residues pruned to eliminate duplicates Z: 6 2.264 1.278 0.641 0.334 0.800 0.600 N 0.723 Z: 6 4.074 1.727 0.275 0.327 0.800 0.400 CB 1.250 Z: 9 6.902 2.095 0.320 0.594 0.875 0.375 CB 0.922 9 residues pruned to eliminate duplicates Z: 19 17.530 1.980 0.561 0.850 0.944 0.833 CB 1.048 19 residues pruned to eliminate duplicates Z: 10 5.902 2.105 0.392 0.339 0.667 0.444 CB 1.200 10 residues pruned to eliminate duplicates Z: 6 3.688 1.723 0.068 0.383 0.800 0.400 O 1.269 Z: 10 3.971 1.610 0.653 0.520 0.778 0.444 CB 0.627 Z: 11 10.914 1.806 0.263 0.735 0.900 0.400 N 1.361 19 residues pruned to eliminate duplicates 6 1.435 1.308 0.292 0.630 1.000 0.800 CB 0.336 ? Z: 8 3.477 1.459 0.686 0.215 0.857 0.429 CB 0.872 6 1.815 1.573 0.169 0.299 0.800 0.400 N 0.690 ? Z: 6 3.109 1.514 0.581 0.500 0.600 0.600 CB 0.968 Z: 12 8.867 1.991 0.078 0.452 0.818 0.818 CB 1.598 9 residues pruned to eliminate duplicates Z: 15 9.315 1.879 0.051 0.494 0.929 0.643 CB 1.366 14 residues pruned to eliminate duplicates Z: 6 3.133 1.724 -0.111 0.411 1.000 0.400 CB 1.004 Z: 8 19.328 2.202 1.047 0.784 0.857 0.714 CB 1.472 8 residues pruned to eliminate duplicates 6 1.788 1.223 0.289 0.449 0.600 0.200 CB 0.890 ? Z: 7 6.008 1.720 0.755 0.687 0.833 0.500 CB 0.822 Z: 10 12.048 2.019 0.902 0.558 0.778 0.333 N 1.271 10 residues pruned to eliminate duplicates 6 1.792 1.478 -0.024 0.265 0.600 0.400 CB 1.210 ? 7 1.426 1.266 0.300 0.193 0.667 0.167 CB 0.765 ? Z: 12 6.265 1.990 0.162 0.448 0.727 0.455 CB 1.185 12 residues pruned to eliminate duplicates Z: 9 7.603 1.699 0.941 0.463 0.875 0.625 N 0.967 Z: 8 8.749 1.963 0.494 0.683 0.857 0.714 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 5.317 1.719 0.267 0.780 0.833 0.667 CB 0.935 7 residues pruned to eliminate duplicates Z: 6 3.495 1.640 0.537 0.360 0.600 0.600 O 1.203 Z: 6 3.964 1.218 0.173 0.834 1.000 0.800 O 0.929 Z: 6 2.824 1.515 0.210 0.298 0.800 0.400 CB 1.079 6 1.474 1.195 0.779 0.215 0.800 0.400 CB 0.542 ? Z: 9 4.320 1.581 0.305 0.482 0.625 0.375 N 1.206 Z: 7 6.181 1.837 0.353 0.379 0.833 0.167 CB 1.386 Z: 6 3.008 1.392 0.140 0.542 0.800 0.400 CB 1.017 Using tripeptides from previous cycle as seeds Z: 12 7.812 2.133 -0.124 0.507 0.818 0.636 CB 1.529 12 residues pruned to eliminate duplicates Z: 6 3.738 2.068 0.106 0.354 0.600 0.400 CB 1.426 6 residues pruned to eliminate duplicates Z: 13 6.122 2.122 -0.103 0.425 0.750 0.417 CB 1.339 13 residues pruned to eliminate duplicates Z: 10 8.275 2.305 -0.065 0.542 0.778 0.556 CB 1.579 10 residues pruned to eliminate duplicates Z: 12 6.220 2.160 -0.263 0.537 0.727 0.545 CB 1.562 12 residues pruned to eliminate duplicates Z: 15 7.136 1.991 0.015 0.388 0.786 0.500 CB 1.352 15 residues pruned to eliminate duplicates Z: 18 5.700 1.608 0.352 0.280 0.824 0.412 CB 0.990 Z: 6 3.103 1.211 0.307 0.391 1.000 0.600 CB 0.985 Z: 6 3.295 1.425 0.442 0.532 0.800 0.600 CB 0.868 Z: 6 6.269 1.639 0.326 0.603 1.000 1.000 CB 1.170 10 residues pruned to eliminate duplicates Z: 7 4.936 1.463 0.453 0.457 1.000 0.833 CB 0.991 7 residues pruned to eliminate duplicates Z: 6 4.352 1.768 0.075 0.463 0.800 0.400 CB 1.330 Z: 7 5.517 1.460 0.530 0.520 1.000 0.667 O 0.988 7 residues pruned to eliminate duplicates Z: 7 7.234 1.915 0.120 0.599 0.833 0.333 O 1.503 7 residues pruned to eliminate duplicates Z: 8 6.147 1.737 0.141 0.383 0.857 0.286 CA 1.548 8 residues pruned to eliminate duplicates Z: 9 10.385 1.733 0.382 0.630 1.000 0.250 N 1.357 9 residues pruned to eliminate duplicates Z: 6 7.058 2.054 0.344 0.484 0.800 0.600 CB 1.452 6 residues pruned to eliminate duplicates Z: 14 7.651 1.844 0.388 0.409 0.692 0.154 CB 1.317 9 residues pruned to eliminate duplicates Z: 8 18.349 1.937 0.766 0.865 1.000 0.714 CB 1.486 15 residues pruned to eliminate duplicates Z: 11 14.575 1.858 0.596 0.826 0.900 0.900 N 1.303 10 residues pruned to eliminate duplicates Z: 11 18.145 1.849 0.897 0.910 0.900 0.900 CB 1.289 9 residues pruned to eliminate duplicates Z: 9 19.020 2.031 0.606 0.874 1.000 0.750 CB 1.500 9 residues pruned to eliminate duplicates Z: 7 5.474 1.528 0.517 0.500 0.833 0.333 N 1.157 7 residues pruned to eliminate duplicates Z: 6 2.967 1.621 0.643 0.651 0.800 0.600 N 0.541 6 residues pruned to eliminate duplicates Z: 6 6.914 2.066 0.276 0.771 0.800 0.600 CB 1.154 6 residues pruned to eliminate duplicates Z: 8 7.921 1.994 0.166 0.732 0.857 0.286 CB 1.220 7 residues pruned to eliminate duplicates Z: 6 10.941 2.054 0.630 0.786 0.800 0.600 CB 1.420 7 residues pruned to eliminate duplicates Z: 9 9.162 1.596 0.581 0.848 1.000 0.750 N 0.952 8 residues pruned to eliminate duplicates Z: 7 13.298 2.168 0.426 0.806 0.833 0.667 CB 1.614 8 residues pruned to eliminate duplicates Z: 12 17.854 1.914 0.652 0.753 0.909 0.545 O 1.494 10 residues pruned to eliminate duplicates Z: 12 16.005 1.891 0.451 0.737 1.000 0.636 CB 1.421 11 residues pruned to eliminate duplicates Z: 12 17.707 1.947 1.144 0.713 0.909 0.636 CB 1.161 13 residues pruned to eliminate duplicates Z: 11 17.547 1.978 0.798 0.727 0.900 0.700 CB 1.412 11 residues pruned to eliminate duplicates Z: 10 13.008 1.926 0.762 0.674 0.889 0.667 CB 1.225 10 residues pruned to eliminate duplicates Z: 11 10.550 1.991 0.451 0.638 0.800 0.700 CB 1.268 11 residues pruned to eliminate duplicates Z: 11 11.675 2.006 0.507 0.681 0.900 0.700 CB 1.149 11 residues pruned to eliminate duplicates Z: 6 2.471 1.733 0.815 0.239 0.600 0.400 CB 0.792 6 residues pruned to eliminate duplicates Z: 9 5.842 2.008 0.436 0.585 0.625 0.250 CB 1.056 Z: 8 2.522 1.426 1.313 0.407 0.857 0.429 CB 0.372 Z: 6 3.838 1.886 0.428 0.181 0.800 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 11 9.194 2.082 0.462 0.496 0.900 0.600 CB 1.065 19 residues pruned to eliminate duplicates Z: 12 7.034 2.077 0.312 0.467 0.818 0.545 CB 0.984 12 residues pruned to eliminate duplicates Z: 12 8.639 2.069 0.729 0.409 0.818 0.364 CB 0.979 13 residues pruned to eliminate duplicates Z: 7 4.135 2.040 0.637 0.368 0.500 0.167 N 1.165 7 residues pruned to eliminate duplicates Z: 19 10.819 2.082 0.353 0.443 0.833 0.500 CB 1.152 19 residues pruned to eliminate duplicates 6 1.223 1.942 0.071 0.199 0.400 0.000 CB 0.941 ? Z: 7 3.907 1.691 0.505 0.392 0.667 0.667 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 3.763 1.867 0.023 0.392 1.000 0.400 CB 0.988 6 residues pruned to eliminate duplicates Z: 14 15.497 2.134 0.270 0.761 1.000 0.692 CB 1.258 14 residues pruned to eliminate duplicates Z: 18 17.791 2.214 0.382 0.659 0.882 0.706 CB 1.379 20 residues pruned to eliminate duplicates Z: 6 14.002 2.447 0.504 0.721 1.000 0.600 CB 1.393 6 residues pruned to eliminate duplicates Z: 27 17.483 2.218 0.272 0.517 0.885 0.423 CB 1.351 27 residues pruned to eliminate duplicates Z: 30 14.602 2.126 0.348 0.437 0.724 0.379 CB 1.394 30 residues pruned to eliminate duplicates Z: 19 10.319 2.150 0.654 0.591 0.667 0.500 CB 0.941 19 residues pruned to eliminate duplicates Z: 9 11.919 2.233 0.993 0.640 0.750 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 12 14.728 2.190 0.621 0.648 0.818 0.273 CB 1.331 12 residues pruned to eliminate duplicates Z: 19 10.853 1.959 0.359 0.535 0.722 0.389 CB 1.286 19 residues pruned to eliminate duplicates Z: 15 16.031 2.260 0.404 0.882 0.857 0.643 CB 1.140 15 residues pruned to eliminate duplicates Z: 11 8.560 1.940 0.535 0.648 0.900 0.800 CB 0.879 11 residues pruned to eliminate duplicates Z: 13 9.735 2.116 0.418 0.644 0.833 0.500 CB 0.983 13 residues pruned to eliminate duplicates Z: 12 9.690 2.093 0.351 0.637 0.909 0.636 CB 1.000 12 residues pruned to eliminate duplicates Z: 21 16.598 2.187 0.652 0.567 0.950 0.600 CB 1.013 21 residues pruned to eliminate duplicates Z: 10 7.479 1.926 0.600 0.370 0.778 0.556 CB 1.196 10 residues pruned to eliminate duplicates Z: 9 5.716 1.909 0.663 0.448 0.875 0.500 CB 0.767 9 residues pruned to eliminate duplicates Z: 12 8.325 1.793 0.687 0.556 0.818 0.455 CB 0.961 12 residues pruned to eliminate duplicates Z: 11 4.440 1.669 0.560 0.253 0.600 0.300 CB 1.193 7 residues pruned to eliminate duplicates Z: 11 9.347 1.802 0.511 0.776 1.000 0.700 CB 0.851 11 residues pruned to eliminate duplicates Z: 12 11.070 1.957 0.540 0.661 0.727 0.545 CB 1.312 12 residues pruned to eliminate duplicates Z: 11 8.066 1.943 0.154 0.653 0.800 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 7 5.862 1.913 0.415 0.540 0.667 0.333 CB 1.275 7 residues pruned to eliminate duplicates Z: 7 9.283 1.834 0.815 0.461 0.833 0.500 CA 1.422 7 residues pruned to eliminate duplicates Z: 7 11.156 1.840 0.823 0.683 0.833 0.333 O 1.376 7 residues pruned to eliminate duplicates Z: 11 12.478 1.929 0.918 0.708 0.700 0.500 N 1.262 11 residues pruned to eliminate duplicates Z: 22 10.270 1.818 0.598 0.500 0.762 0.429 CB 1.012 36 residues pruned to eliminate duplicates Z: 6 3.351 1.354 0.546 0.449 1.000 0.800 CB 0.755 6 residues pruned to eliminate duplicates Z: 23 19.061 2.107 0.346 0.666 0.864 0.682 CB 1.423 23 residues pruned to eliminate duplicates Z: 6 8.751 1.751 0.691 0.464 1.000 0.800 CA 1.371 6 residues pruned to eliminate duplicates Z: 27 21.073 2.093 0.443 0.608 0.885 0.769 CB 1.396 27 residues pruned to eliminate duplicates Z: 36 22.332 2.028 0.449 0.577 0.886 0.600 CB 1.347 37 residues pruned to eliminate duplicates Z: 6 10.457 1.892 0.973 0.448 1.000 0.600 CA 1.322 6 residues pruned to eliminate duplicates Z: 27 11.621 2.004 0.272 0.384 0.808 0.423 CB 1.252 27 residues pruned to eliminate duplicates Z: 12 17.863 2.207 0.563 0.686 1.000 0.727 CB 1.316 12 residues pruned to eliminate duplicates Z: 25 20.641 2.143 0.203 0.628 1.000 0.750 CB 1.449 25 residues pruned to eliminate duplicates Z: 25 20.133 2.174 0.437 0.542 0.917 0.583 CB 1.377 25 residues pruned to eliminate duplicates Z: 26 18.798 2.139 0.441 0.453 0.880 0.640 CB 1.455 26 residues pruned to eliminate duplicates Z: 21 19.593 2.227 0.372 0.613 0.850 0.650 CB 1.515 21 residues pruned to eliminate duplicates Z: 25 19.734 2.162 0.379 0.576 0.917 0.625 CB 1.370 25 residues pruned to eliminate duplicates Z: 26 20.502 2.097 0.381 0.609 0.920 0.720 CB 1.387 26 residues pruned to eliminate duplicates Z: 25 17.338 2.150 0.202 0.574 0.917 0.583 CB 1.390 25 residues pruned to eliminate duplicates Z: 26 19.365 2.141 0.259 0.584 0.960 0.600 CB 1.381 26 residues pruned to eliminate duplicates Z: 22 16.125 2.125 0.410 0.498 0.810 0.524 CB 1.454 22 residues pruned to eliminate duplicates Z: 24 23.069 2.201 0.358 0.636 0.957 0.739 CB 1.480 24 residues pruned to eliminate duplicates Z: 27 21.023 2.084 0.491 0.571 0.923 0.654 CB 1.343 27 residues pruned to eliminate duplicates Z: 28 18.475 2.034 0.393 0.519 0.889 0.704 CB 1.386 28 residues pruned to eliminate duplicates Z: 12 20.068 2.152 0.331 0.798 1.000 0.727 CB 1.628 12 residues pruned to eliminate duplicates Z: 7 6.234 1.690 0.643 0.470 0.833 0.500 CB 1.134 Z: 16 17.105 1.942 0.414 0.774 0.867 0.733 N 1.456 23 residues pruned to eliminate duplicates Z: 15 8.189 1.997 0.288 0.342 0.786 0.357 CB 1.287 17 residues pruned to eliminate duplicates Z: 11 7.254 1.536 0.352 0.753 0.900 0.400 N 0.980 11 residues pruned to eliminate duplicates Z: 11 3.892 1.550 0.087 0.546 0.800 0.600 CB 0.873 7 residues pruned to eliminate duplicates Z: 19 19.502 2.184 0.284 0.757 0.944 0.611 CB 1.380 19 residues pruned to eliminate duplicates Z: 22 20.460 2.152 0.241 0.743 0.952 0.429 CB 1.412 22 residues pruned to eliminate duplicates Z: 15 14.745 2.212 0.437 0.617 0.857 0.429 CB 1.295 15 residues pruned to eliminate duplicates Z: 15 11.719 2.151 0.096 0.687 0.857 0.429 CB 1.306 15 residues pruned to eliminate duplicates Z: 14 13.262 2.064 0.510 0.717 0.769 0.308 CB 1.261 14 residues pruned to eliminate duplicates Z: 18 13.202 2.168 0.379 0.594 0.706 0.294 CB 1.388 18 residues pruned to eliminate duplicates Z: 13 14.445 2.188 0.276 0.756 0.833 0.333 CB 1.427 13 residues pruned to eliminate duplicates Z: 15 15.356 2.206 0.363 0.608 0.929 0.643 CB 1.326 21 residues pruned to eliminate duplicates Z: 23 21.515 2.061 0.285 0.793 0.955 0.773 CB 1.404 29 residues pruned to eliminate duplicates Z: 19 20.010 2.198 0.219 0.749 0.944 0.611 CB 1.492 19 residues pruned to eliminate duplicates Z: 10 10.029 2.325 0.176 0.656 0.667 0.556 CB 1.587 10 residues pruned to eliminate duplicates Z: 12 14.353 2.250 0.424 0.580 0.818 0.273 CB 1.527 12 residues pruned to eliminate duplicates Z: 17 15.241 2.165 0.356 0.698 0.750 0.438 N 1.444 18 residues pruned to eliminate duplicates Z: 24 20.409 2.005 0.203 0.782 0.957 0.696 CB 1.438 19 residues pruned to eliminate duplicates Z: 18 21.900 2.227 0.298 0.833 1.000 0.882 CB 1.378 21 residues pruned to eliminate duplicates Z: 23 21.784 2.092 0.393 0.785 0.864 0.636 CB 1.436 21 residues pruned to eliminate duplicates Z: 20 16.267 2.069 0.270 0.757 0.842 0.632 CB 1.342 20 residues pruned to eliminate duplicates Z: 10 9.020 1.869 0.170 0.659 1.000 0.333 N 1.187 10 residues pruned to eliminate duplicates Z: 11 8.185 1.835 0.274 0.590 0.900 0.300 N 1.128 11 residues pruned to eliminate duplicates Z: 9 9.805 1.930 0.082 0.786 1.000 0.875 CB 1.291 10 residues pruned to eliminate duplicates Z: 7 10.931 2.009 0.236 0.815 1.000 0.667 N 1.367 7 residues pruned to eliminate duplicates Z: 11 7.731 1.737 0.339 0.446 1.000 0.500 CB 1.112 8 residues pruned to eliminate duplicates Z: 10 7.170 1.810 -0.015 0.727 0.889 0.667 N 1.229 10 residues pruned to eliminate duplicates Z: 9 5.562 1.832 -0.047 0.514 0.875 0.625 CB 1.270 9 residues pruned to eliminate duplicates 222 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 7 D: 15 E: 8 F: 6 G: 7 H: 6 I: 9 J: 11 K: 7 L: 13 M: 35 N: 23 O: 23 P: 37 CC for partial structure against native data = 14.35 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.614, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.702, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.720, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.700, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.667, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.660, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.655, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.650, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3505 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 618 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.619 2.281 0.495 0.833 0.889 0.556 CB 1.536 B: 10 11.065 2.242 -0.011 0.826 1.000 0.778 CB 1.255 10 residues pruned to eliminate duplicates C: 6 13.289 2.163 0.222 0.886 1.000 0.800 CB 1.623 D: 11 19.656 2.125 0.944 0.862 1.000 0.800 CB 1.105 10 residues pruned to eliminate duplicates E: 16 16.920 2.154 0.605 0.765 0.933 0.533 CB 1.070 15 residues pruned to eliminate duplicates F: 8 5.438 2.182 0.007 0.348 0.714 0.429 CB 1.545 G: 10 8.158 2.201 0.185 0.630 0.889 0.778 CB 1.038 H: 11 17.158 2.226 0.728 0.682 0.900 0.800 CB 1.325 I: 6 6.157 2.202 0.113 0.619 0.800 0.800 CB 1.256 J: 17 26.510 2.080 0.763 0.851 1.000 0.688 CB 1.338 K: 9 7.407 2.094 0.332 0.716 0.750 0.500 CB 1.029 L: 11 10.551 2.049 0.304 0.846 1.000 0.800 CB 0.928 11 residues pruned to eliminate duplicates M: 9 7.826 2.216 -0.114 0.356 0.875 0.625 O 1.881 8 residues pruned to eliminate duplicates N: 8 18.386 2.486 0.441 0.821 1.000 1.000 CB 1.468 8 residues pruned to eliminate duplicates O: 8 3.577 2.045 0.028 0.340 0.714 0.429 CB 1.072 8 residues pruned to eliminate duplicates P: 7 4.260 1.973 0.320 0.476 1.000 0.500 CB 0.684 Q: 8 12.165 2.410 0.171 0.714 0.857 0.714 CB 1.565 R: 15 13.014 2.235 0.289 0.595 0.857 0.643 CB 1.286 9 residues pruned to eliminate duplicates S: 6 10.544 2.318 0.092 0.811 1.000 0.800 CB 1.421 T: 12 12.528 2.027 0.640 0.727 0.818 0.364 CB 1.131 8 residues pruned to eliminate duplicates U: 16 9.009 2.006 0.129 0.503 0.800 0.467 N 1.279 10 residues pruned to eliminate duplicates V: 13 12.788 2.327 0.269 0.457 0.750 0.667 CB 1.742 9 residues pruned to eliminate duplicates W: 9 4.934 1.813 0.776 0.362 0.500 0.375 CB 1.257 X: 10 10.770 1.905 0.131 0.795 0.889 0.667 CB 1.448 10 residues pruned to eliminate duplicates Y: 9 4.297 1.730 0.234 0.287 0.750 0.500 CB 1.206 Z: 9 4.337 2.098 0.167 0.690 1.000 0.750 CB 0.526 9 residues pruned to eliminate duplicates Z: 9 5.919 2.011 0.026 0.384 0.875 0.750 CB 1.311 6 residues pruned to eliminate duplicates Z: 19 21.134 2.010 1.034 0.850 0.889 0.611 CB 1.016 16 residues pruned to eliminate duplicates Z: 7 5.888 1.864 0.282 0.749 1.000 0.500 CB 0.805 7 residues pruned to eliminate duplicates Z: 7 6.520 1.858 0.211 0.696 1.000 0.833 CB 0.990 Z: 20 18.203 2.253 0.290 0.587 0.895 0.632 CB 1.478 20 residues pruned to eliminate duplicates Z: 9 8.134 2.217 0.186 0.500 0.875 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 7 5.442 2.249 -0.215 0.419 0.833 0.833 CB 1.645 7 residues pruned to eliminate duplicates Z: 13 15.427 2.187 0.667 0.789 0.833 0.583 CB 1.137 13 residues pruned to eliminate duplicates Z: 18 19.540 2.101 0.465 0.864 1.000 0.882 CB 1.129 18 residues pruned to eliminate duplicates Z: 6 11.128 2.034 0.447 0.570 1.000 0.800 N 1.579 6 residues pruned to eliminate duplicates Z: 17 20.395 1.888 0.835 0.726 0.938 0.625 CB 1.280 16 residues pruned to eliminate duplicates Z: 8 6.177 1.712 0.388 0.349 0.857 0.429 CB 1.350 Z: 9 6.620 1.856 0.188 0.499 0.750 0.625 CB 1.416 Z: 6 3.582 1.680 0.847 0.800 0.800 0.800 CB 0.496 Z: 13 13.886 2.031 0.129 0.839 0.917 0.667 CB 1.424 13 residues pruned to eliminate duplicates Z: 19 12.460 2.118 0.203 0.461 0.889 0.556 CB 1.350 19 residues pruned to eliminate duplicates Z: 8 8.474 1.982 0.333 0.827 0.857 0.714 CB 1.066 Z: 9 5.173 1.895 0.176 0.362 0.750 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 8 6.201 2.199 0.307 0.473 0.714 0.429 CB 1.173 Z: 6 3.780 1.639 0.769 0.666 0.600 0.600 CB 0.833 Z: 17 8.781 1.792 0.311 0.745 0.875 0.500 CB 0.858 Z: 11 2.827 1.703 0.726 0.517 0.500 0.400 CB 0.598 Z: 9 2.894 1.777 0.336 0.371 0.500 0.375 O 0.989 Z: 8 11.407 1.872 0.338 0.804 1.000 0.429 CB 1.320 6 residues pruned to eliminate duplicates Z: 13 11.064 1.991 0.066 0.611 0.917 0.750 CB 1.478 12 residues pruned to eliminate duplicates Z: 8 9.926 1.961 0.212 0.870 0.857 0.571 N 1.343 Z: 9 7.609 2.276 -0.096 0.480 0.750 0.750 CB 1.780 9 residues pruned to eliminate duplicates Z: 19 15.035 1.986 0.550 0.761 1.000 0.778 CB 0.913 19 residues pruned to eliminate duplicates Z: 6 4.840 1.571 0.415 0.571 1.000 0.600 CB 0.909 Z: 8 8.569 2.371 -0.172 0.542 0.857 0.714 O 1.846 8 residues pruned to eliminate duplicates Z: 8 8.930 1.910 0.331 0.795 0.857 0.857 CB 1.196 8 residues pruned to eliminate duplicates Z: 9 8.491 1.767 0.366 0.568 0.750 0.375 CB 1.553 13 residues pruned to eliminate duplicates Z: 6 4.335 1.484 -0.112 0.815 1.000 0.600 O 1.118 Z: 10 8.634 1.764 0.176 0.822 1.000 0.667 CB 1.049 9 residues pruned to eliminate duplicates Z: 13 8.910 1.950 1.052 0.693 0.833 0.500 CB 0.646 23 residues pruned to eliminate duplicates Z: 17 18.589 1.905 0.438 0.793 0.938 0.750 CB 1.399 17 residues pruned to eliminate duplicates Z: 12 17.313 1.984 0.830 0.915 1.000 0.818 CB 1.016 13 residues pruned to eliminate duplicates Z: 9 5.820 2.016 0.219 0.348 0.875 0.750 CB 1.128 Z: 6 2.840 2.036 0.097 0.425 0.800 0.600 CB 0.769 Z: 11 9.775 1.786 0.665 0.666 0.800 0.400 CB 1.114 11 residues pruned to eliminate duplicates Z: 10 13.175 1.944 0.818 0.658 0.778 0.444 CB 1.380 15 residues pruned to eliminate duplicates Z: 12 14.994 1.974 0.895 0.784 0.909 0.727 CB 1.036 8 residues pruned to eliminate duplicates Z: 10 9.502 2.032 0.320 0.645 0.889 0.778 CB 1.160 10 residues pruned to eliminate duplicates Z: 13 13.210 1.963 0.055 0.866 1.000 0.833 CB 1.348 13 residues pruned to eliminate duplicates Z: 14 12.591 1.819 0.267 0.818 0.923 0.769 CB 1.246 14 residues pruned to eliminate duplicates Z: 6 7.619 2.103 0.264 0.514 1.000 0.400 CB 1.264 Z: 6 3.127 1.808 0.298 0.712 1.000 0.400 CB 0.492 Z: 12 11.184 1.738 0.388 0.774 0.909 0.636 CB 1.207 11 residues pruned to eliminate duplicates Z: 6 6.531 2.099 0.433 0.849 1.000 1.000 CB 0.720 6 residues pruned to eliminate duplicates Z: 14 15.335 2.202 0.408 0.703 0.923 0.538 CB 1.235 17 residues pruned to eliminate duplicates Z: 12 7.319 2.040 0.100 0.458 0.727 0.455 N 1.411 Z: 7 7.583 1.752 0.662 0.813 1.000 0.333 CB 0.809 7 residues pruned to eliminate duplicates Z: 9 5.573 1.866 0.384 0.368 0.750 0.500 CB 1.172 Z: 6 3.028 1.669 0.009 0.579 1.000 0.800 CB 0.746 Z: 7 10.846 1.920 0.990 0.810 1.000 0.500 CB 0.885 Z: 13 10.833 2.156 0.438 0.809 0.917 0.833 CB 0.841 13 residues pruned to eliminate duplicates Z: 20 16.114 2.211 0.295 0.540 0.895 0.526 CB 1.388 20 residues pruned to eliminate duplicates Z: 15 12.606 2.077 0.645 0.591 0.786 0.643 CB 1.151 15 residues pruned to eliminate duplicates 7 1.988 1.825 0.619 0.250 0.500 0.500 CB 0.733 ? Z: 13 3.676 1.822 0.271 0.482 0.583 0.500 CB 0.800 13 residues pruned to eliminate duplicates Z: 17 18.742 2.142 0.627 0.894 0.938 0.688 CB 1.029 17 residues pruned to eliminate duplicates Z: 12 4.749 1.826 0.168 0.395 0.909 0.636 CB 0.825 8 residues pruned to eliminate duplicates Z: 6 5.746 1.965 0.539 0.614 0.600 0.600 CB 1.270 6 residues pruned to eliminate duplicates Z: 11 3.155 1.585 0.621 0.245 0.500 0.300 CB 1.043 Z: 6 4.905 1.358 0.270 0.752 1.000 0.600 N 1.017 Z: 6 4.442 1.731 0.466 0.313 0.800 0.400 CA 1.203 Z: 11 15.573 1.901 0.514 0.655 1.000 0.600 CB 1.482 11 residues pruned to eliminate duplicates Z: 10 6.111 1.695 0.705 0.303 0.778 0.333 CB 1.129 Z: 8 5.268 1.761 0.501 0.278 0.857 0.429 CB 1.130 8 residues pruned to eliminate duplicates Z: 9 5.213 1.721 0.292 0.475 0.875 0.375 N 0.972 Z: 10 12.393 2.028 0.293 0.796 0.889 0.778 CB 1.367 10 residues pruned to eliminate duplicates Z: 8 2.528 1.991 1.131 0.891 1.000 0.714 CB 0.162 8 residues pruned to eliminate duplicates Z: 8 5.369 1.707 0.302 0.777 0.857 0.429 CB 0.834 8 residues pruned to eliminate duplicates Z: 7 6.246 1.613 0.673 0.849 0.833 0.667 CB 0.841 Z: 6 4.308 1.880 -0.130 0.598 0.800 0.800 CB 1.341 Z: 10 14.557 2.036 0.537 0.735 0.778 0.556 N 1.614 10 residues pruned to eliminate duplicates Z: 17 20.577 2.179 0.479 0.893 1.000 0.938 CB 1.146 17 residues pruned to eliminate duplicates Z: 9 4.775 1.625 0.229 0.436 0.875 0.500 CB 1.032 Z: 14 16.363 2.008 0.138 0.871 1.000 0.846 CB 1.449 14 residues pruned to eliminate duplicates Z: 18 17.107 2.115 0.475 0.568 0.882 0.647 CB 1.411 18 residues pruned to eliminate duplicates Z: 23 15.308 2.074 0.332 0.486 0.955 0.545 CB 1.255 23 residues pruned to eliminate duplicates Z: 11 5.665 1.618 0.077 0.670 0.800 0.600 CB 1.098 Z: 6 5.146 2.127 0.219 0.691 0.800 0.400 CB 0.931 Z: 10 13.478 2.092 0.535 0.849 1.000 0.889 CB 1.037 10 residues pruned to eliminate duplicates Z: 6 3.941 2.085 -0.049 0.426 0.800 0.800 CB 1.201 6 residues pruned to eliminate duplicates Z: 7 2.982 1.949 1.063 0.787 0.500 0.333 CB 0.471 Z: 7 2.645 1.501 0.314 0.418 0.667 0.500 N 0.894 6 residues pruned to eliminate duplicates Z: 8 3.419 1.617 -0.013 0.345 0.857 0.429 CB 1.118 6 0.898 1.152 0.325 0.100 0.600 0.400 CB 0.731 ? Z: 9 6.958 1.724 0.741 0.387 0.750 0.750 O 1.232 9 residues pruned to eliminate duplicates Z: 14 16.437 2.052 0.845 0.822 0.769 0.692 CB 1.184 14 residues pruned to eliminate duplicates Z: 6 4.958 1.688 0.153 0.477 1.000 0.400 CB 1.167 Z: 6 4.157 1.676 0.634 0.414 0.600 0.400 CB 1.238 Z: 13 8.516 2.001 0.351 0.371 0.917 0.500 CB 1.139 17 residues pruned to eliminate duplicates 7 1.477 1.555 -0.140 0.088 0.667 0.500 CB 1.151 ? Z: 6 4.806 1.373 0.745 0.729 1.000 0.800 O 0.729 Z: 6 3.137 1.444 0.092 0.571 1.000 0.400 CB 0.831 7 1.593 1.414 0.662 0.459 0.667 0.667 CB 0.433 ? Z: 7 4.295 1.372 0.369 0.568 1.000 0.833 O 0.874 Z: 8 11.493 2.049 0.775 0.699 0.714 0.571 N 1.395 8 residues pruned to eliminate duplicates Z: 6 2.774 1.381 0.765 0.298 0.600 0.600 CB 1.063 Z: 15 7.500 1.917 0.471 0.378 0.786 0.357 CB 1.030 15 residues pruned to eliminate duplicates Z: 8 8.134 1.778 1.271 0.408 0.714 0.571 CA 1.174 8 1.785 1.323 0.403 0.141 0.714 0.429 N 0.795 ? 6 1.701 1.329 0.401 0.371 0.600 0.600 N 0.782 ? Z: 8 6.131 1.659 0.442 0.735 0.857 0.571 CB 0.915 7 residues pruned to eliminate duplicates Z: 6 2.377 1.452 0.339 0.252 1.000 0.400 N 0.727 Z: 9 2.940 1.212 0.223 0.320 0.875 0.500 CB 0.978 Z: 7 5.043 1.548 0.475 0.347 1.000 0.667 C 1.065 Z: 6 3.462 1.403 0.247 0.225 1.000 0.800 CB 1.220 Z: 14 2.926 1.428 0.355 0.195 0.769 0.385 CB 0.785 Z: 10 8.371 2.007 0.522 0.406 0.667 0.556 CB 1.513 10 residues pruned to eliminate duplicates Z: 7 2.976 1.474 -0.127 0.774 1.000 0.833 CB 0.741 Z: 9 3.267 1.777 0.307 0.219 0.625 0.375 N 1.106 Z: 6 2.848 2.168 -0.307 0.583 1.000 0.400 CB 0.783 6 1.641 1.368 0.106 0.398 0.800 0.600 CB 0.675 ? Z: 9 2.618 1.680 0.406 0.253 0.500 0.375 N 1.041 9 residues pruned to eliminate duplicates Z: 6 4.225 1.532 0.487 0.451 1.000 0.800 N 0.872 Z: 7 6.608 1.677 0.665 0.324 0.833 0.833 CB 1.407 Z: 6 4.783 1.531 0.271 0.592 0.800 0.600 C 1.258 Z: 8 2.659 1.512 0.128 0.438 0.714 0.143 CB 0.880 Z: 7 2.400 1.335 0.531 0.289 0.667 0.500 C 0.910 Z: 7 2.254 1.347 0.219 0.262 0.667 0.333 CA 1.102 Z: 6 2.916 1.703 0.622 0.279 0.600 0.400 CB 1.011 5 residues pruned to eliminate duplicates Z: 15 10.259 2.021 0.175 0.406 0.929 0.643 CB 1.373 15 residues pruned to eliminate duplicates Z: 8 5.825 2.010 0.082 0.461 0.857 0.714 CB 1.228 8 residues pruned to eliminate duplicates Z: 9 3.602 1.499 0.500 0.207 0.750 0.250 N 1.068 Using tripeptides from previous cycle as seeds Z: 8 4.117 1.481 0.100 0.376 0.857 0.286 CB 1.272 Z: 6 2.417 1.587 0.136 0.142 0.800 0.400 O 1.168 5 residues pruned to eliminate duplicates Z: 7 2.506 1.885 0.179 0.327 0.500 0.167 CB 1.114 7 residues pruned to eliminate duplicates Z: 12 9.105 2.142 0.052 0.506 0.818 0.273 CB 1.480 12 residues pruned to eliminate duplicates Z: 6 5.221 1.648 0.173 0.659 1.000 0.600 CB 1.043 6 residues pruned to eliminate duplicates Z: 10 5.854 1.547 0.115 0.587 1.000 0.556 CB 1.040 6 residues pruned to eliminate duplicates Z: 7 2.786 1.338 0.390 0.670 0.833 0.667 CB 0.627 7 residues pruned to eliminate duplicates Z: 7 4.616 1.662 0.184 0.435 0.833 0.500 CB 1.229 8 residues pruned to eliminate duplicates Z: 6 5.399 1.437 0.370 0.543 1.000 0.400 CA 1.176 6 residues pruned to eliminate duplicates Z: 7 4.857 1.623 0.393 0.570 0.667 0.333 C 1.230 Z: 8 9.555 1.755 0.134 0.737 1.000 0.571 O 1.468 6 residues pruned to eliminate duplicates Z: 8 12.790 1.779 0.851 0.811 1.000 0.714 CB 1.120 8 residues pruned to eliminate duplicates Z: 6 9.912 1.774 0.254 0.822 1.000 0.800 CB 1.507 6 residues pruned to eliminate duplicates Z: 10 10.226 1.885 0.761 0.536 0.778 0.444 CB 1.275 10 residues pruned to eliminate duplicates Z: 8 9.205 2.052 0.267 0.849 0.857 0.714 CB 1.158 8 residues pruned to eliminate duplicates Z: 8 15.070 2.193 0.579 0.761 0.857 0.857 CB 1.521 10 residues pruned to eliminate duplicates Z: 9 11.662 1.894 0.426 0.842 0.875 0.750 N 1.300 9 residues pruned to eliminate duplicates Z: 13 8.898 1.819 0.299 0.553 0.917 0.667 CB 1.126 11 residues pruned to eliminate duplicates Z: 10 18.100 2.074 0.630 0.855 1.000 0.667 CB 1.317 24 residues pruned to eliminate duplicates Z: 9 13.919 2.084 0.557 0.771 0.875 0.625 CB 1.364 9 residues pruned to eliminate duplicates Z: 6 5.183 1.597 0.608 0.706 1.000 0.600 N 0.748 6 residues pruned to eliminate duplicates Z: 8 9.798 1.917 0.372 0.705 1.000 0.429 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 9.625 2.114 0.154 0.653 1.000 0.600 CB 1.530 6 residues pruned to eliminate duplicates Z: 6 8.984 2.200 0.353 0.673 0.800 0.800 CB 1.438 6 residues pruned to eliminate duplicates Z: 7 8.415 2.135 0.181 0.790 0.833 0.667 CB 1.266 15 residues pruned to eliminate duplicates Z: 6 3.115 1.746 1.098 0.394 0.600 0.600 CB 0.709 6 residues pruned to eliminate duplicates Z: 9 9.264 2.348 0.208 0.461 0.875 0.375 CB 1.373 9 residues pruned to eliminate duplicates Z: 8 11.346 2.476 0.298 0.526 1.000 0.571 CB 1.300 8 residues pruned to eliminate duplicates Z: 13 6.683 2.002 0.320 0.416 0.917 0.417 CB 0.870 13 residues pruned to eliminate duplicates Z: 7 11.646 2.539 0.451 0.485 0.833 0.667 CB 1.572 10 residues pruned to eliminate duplicates 6 1.742 1.099 0.538 0.340 1.000 0.600 N 0.548 ? Z: 7 4.143 1.737 0.069 0.336 0.833 0.333 O 1.306 7 residues pruned to eliminate duplicates Z: 11 6.459 2.181 -0.103 0.459 0.900 0.700 CB 1.210 11 residues pruned to eliminate duplicates Z: 17 12.353 2.303 0.122 0.507 0.812 0.562 CB 1.462 22 residues pruned to eliminate duplicates Z: 10 10.705 2.091 0.428 0.632 0.889 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 19 11.027 2.197 0.108 0.427 0.889 0.556 CB 1.295 19 residues pruned to eliminate duplicates Z: 17 10.271 2.278 0.153 0.507 0.938 0.625 CB 1.036 17 residues pruned to eliminate duplicates Z: 20 16.134 2.245 0.413 0.533 0.842 0.474 CB 1.342 20 residues pruned to eliminate duplicates Z: 29 16.781 2.098 0.467 0.600 0.786 0.429 CB 1.193 29 residues pruned to eliminate duplicates Z: 21 14.534 2.262 0.450 0.609 0.800 0.500 CB 1.116 21 residues pruned to eliminate duplicates Z: 25 13.288 2.127 0.500 0.533 0.792 0.458 CB 1.040 25 residues pruned to eliminate duplicates Z: 27 16.277 2.035 0.570 0.531 0.808 0.538 CB 1.200 27 residues pruned to eliminate duplicates Z: 12 16.295 2.290 0.789 0.680 0.727 0.545 CB 1.397 12 residues pruned to eliminate duplicates Z: 10 11.885 2.152 0.732 0.589 0.778 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 14 12.331 1.973 0.760 0.549 0.769 0.615 CB 1.220 14 residues pruned to eliminate duplicates Z: 12 24.123 2.075 0.970 0.836 1.000 0.818 CB 1.332 12 residues pruned to eliminate duplicates Z: 18 19.919 2.057 0.881 0.870 1.000 0.647 CB 0.911 18 residues pruned to eliminate duplicates Z: 19 24.978 2.065 0.713 0.904 1.000 0.889 CB 1.186 19 residues pruned to eliminate duplicates Z: 16 17.251 2.043 0.641 0.777 0.867 0.467 CB 1.200 16 residues pruned to eliminate duplicates Z: 12 18.451 1.999 0.832 0.832 0.909 0.727 CB 1.254 12 residues pruned to eliminate duplicates Z: 14 4.588 1.613 0.867 0.145 0.615 0.231 N 1.065 10 residues pruned to eliminate duplicates Z: 11 12.572 1.584 0.516 0.837 1.000 0.800 CB 1.238 9 residues pruned to eliminate duplicates Z: 7 8.458 1.723 0.294 0.887 1.000 0.833 N 1.117 7 residues pruned to eliminate duplicates Z: 10 12.983 1.604 0.852 0.784 0.889 0.778 CB 1.277 10 residues pruned to eliminate duplicates Z: 9 10.936 1.514 0.737 0.808 0.875 0.750 O 1.284 9 residues pruned to eliminate duplicates Z: 9 2.346 1.806 0.048 0.142 0.625 0.250 CB 1.092 9 residues pruned to eliminate duplicates Z: 11 4.970 1.609 0.426 0.326 0.800 0.500 N 1.037 Z: 12 14.928 1.900 0.400 0.804 0.818 0.727 CB 1.586 22 residues pruned to eliminate duplicates Z: 8 6.976 1.773 0.277 0.654 0.714 0.429 CB 1.413 8 residues pruned to eliminate duplicates Z: 11 12.226 2.102 0.232 0.770 0.900 0.700 N 1.306 16 residues pruned to eliminate duplicates Z: 9 13.628 2.236 0.288 0.691 0.875 0.375 O 1.606 9 residues pruned to eliminate duplicates Z: 11 6.324 1.857 0.435 0.403 0.800 0.400 CB 1.039 11 residues pruned to eliminate duplicates Z: 19 7.715 1.855 0.421 0.341 0.722 0.333 CB 1.137 10 residues pruned to eliminate duplicates Z: 9 10.464 1.979 0.335 0.773 1.000 0.625 CB 1.100 9 residues pruned to eliminate duplicates Z: 13 11.080 1.980 0.540 0.522 0.833 0.333 CB 1.232 13 residues pruned to eliminate duplicates Z: 10 8.638 2.034 0.701 0.532 0.556 0.444 CB 1.452 10 residues pruned to eliminate duplicates Z: 13 13.877 1.883 0.832 0.659 0.917 0.583 CB 1.093 13 residues pruned to eliminate duplicates Z: 16 12.660 1.898 0.728 0.561 0.733 0.400 CB 1.282 16 residues pruned to eliminate duplicates Z: 13 14.831 1.924 0.893 0.678 0.833 0.750 CB 1.198 13 residues pruned to eliminate duplicates Z: 9 3.288 1.843 0.220 0.285 0.625 0.375 N 1.054 Z: 6 3.786 1.718 -0.040 0.469 0.800 0.800 CB 1.324 6 residues pruned to eliminate duplicates Z: 7 5.729 1.808 0.174 0.502 1.000 0.333 CB 1.100 16 residues pruned to eliminate duplicates Z: 11 5.707 2.033 0.210 0.403 0.800 0.400 CB 1.016 11 residues pruned to eliminate duplicates Z: 10 7.574 2.195 0.445 0.657 0.667 0.222 CB 1.032 10 residues pruned to eliminate duplicates Z: 20 11.190 2.002 0.634 0.485 0.684 0.368 CB 1.165 20 residues pruned to eliminate duplicates Z: 11 11.412 2.348 0.056 0.767 1.000 0.400 CB 1.149 11 residues pruned to eliminate duplicates Z: 22 13.622 2.105 0.302 0.544 0.905 0.571 CB 1.148 29 residues pruned to eliminate duplicates Z: 11 10.722 2.333 0.306 0.748 0.900 0.500 CB 0.991 11 residues pruned to eliminate duplicates Z: 11 23.270 2.316 0.607 0.732 1.000 0.700 CB 1.604 11 residues pruned to eliminate duplicates Z: 15 15.273 2.262 0.557 0.676 0.786 0.429 CB 1.254 15 residues pruned to eliminate duplicates Z: 14 18.500 2.214 0.549 0.827 0.923 0.385 CB 1.221 14 residues pruned to eliminate duplicates Z: 18 17.289 2.020 0.780 0.601 0.765 0.647 CB 1.384 18 residues pruned to eliminate duplicates Z: 19 15.594 2.096 0.406 0.802 0.833 0.556 CB 1.150 14 residues pruned to eliminate duplicates Z: 20 18.637 2.175 0.636 0.762 0.842 0.579 CB 1.130 18 residues pruned to eliminate duplicates Z: 20 21.605 2.109 0.640 0.736 0.947 0.579 CB 1.224 21 residues pruned to eliminate duplicates Z: 10 9.277 1.941 0.130 0.703 1.000 0.556 CB 1.173 8 residues pruned to eliminate duplicates Z: 21 17.489 2.042 0.173 0.828 0.950 0.650 CB 1.295 21 residues pruned to eliminate duplicates Z: 18 11.269 1.982 0.475 0.442 0.765 0.471 CB 1.297 18 residues pruned to eliminate duplicates Z: 12 3.371 1.754 0.044 0.355 0.727 0.364 CB 0.893 9 residues pruned to eliminate duplicates Z: 9 7.677 1.741 0.303 0.807 1.000 0.875 CB 0.915 9 residues pruned to eliminate duplicates Z: 16 16.050 2.319 0.285 0.459 0.867 0.600 CB 1.673 16 residues pruned to eliminate duplicates Z: 24 24.512 2.212 0.474 0.560 0.913 0.652 CB 1.620 24 residues pruned to eliminate duplicates Z: 17 13.388 2.275 0.333 0.417 0.875 0.500 CB 1.375 17 residues pruned to eliminate duplicates Z: 6 3.552 1.568 0.480 0.298 0.800 0.600 CA 1.071 6 residues pruned to eliminate duplicates Z: 13 14.431 2.295 0.318 0.496 0.917 0.583 CB 1.508 13 residues pruned to eliminate duplicates Z: 18 17.850 2.209 0.454 0.571 0.882 0.765 CB 1.427 18 residues pruned to eliminate duplicates Z: 23 21.136 2.179 0.401 0.551 0.955 0.727 CB 1.472 23 residues pruned to eliminate duplicates Z: 23 20.361 2.156 0.390 0.548 0.955 0.591 CB 1.448 23 residues pruned to eliminate duplicates Z: 21 18.309 2.259 0.245 0.501 0.900 0.600 CB 1.616 21 residues pruned to eliminate duplicates Z: 23 16.594 2.179 0.301 0.539 0.864 0.682 CB 1.391 23 residues pruned to eliminate duplicates Z: 21 17.328 2.231 0.167 0.555 0.900 0.700 CB 1.567 21 residues pruned to eliminate duplicates Z: 25 14.083 2.110 0.319 0.424 0.875 0.542 CB 1.278 25 residues pruned to eliminate duplicates Z: 10 10.697 2.070 0.268 0.652 0.889 0.556 N 1.327 10 residues pruned to eliminate duplicates Z: 8 9.953 2.191 0.437 0.670 0.714 0.714 N 1.430 8 residues pruned to eliminate duplicates Z: 20 15.248 2.270 0.243 0.465 0.895 0.632 CB 1.435 20 residues pruned to eliminate duplicates Z: 22 8.359 1.922 0.269 0.421 0.619 0.381 CB 1.311 22 residues pruned to eliminate duplicates Z: 8 7.070 2.004 0.305 0.641 1.000 0.714 CB 0.895 8 residues pruned to eliminate duplicates Z: 11 6.838 1.731 0.577 0.446 0.800 0.400 CB 1.047 11 residues pruned to eliminate duplicates Z: 11 13.721 1.910 0.642 0.479 1.000 0.600 CB 1.413 11 residues pruned to eliminate duplicates Z: 8 7.755 1.773 0.536 0.577 0.857 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 24 17.553 2.135 0.461 0.382 0.870 0.609 CB 1.529 24 residues pruned to eliminate duplicates Z: 9 3.744 2.012 0.479 0.608 0.375 0.250 N 1.071 9 residues pruned to eliminate duplicates Z: 14 6.221 1.871 0.669 0.530 0.538 0.077 N 0.997 14 residues pruned to eliminate duplicates Z: 6 3.294 1.898 0.050 0.441 0.800 0.600 CB 0.982 Z: 7 4.551 1.598 0.362 0.653 0.833 0.500 N 0.888 6 residues pruned to eliminate duplicates Z: 9 7.668 1.568 0.250 0.768 1.000 0.625 CB 1.091 7 residues pruned to eliminate duplicates Z: 7 6.867 1.794 0.351 0.765 0.833 0.667 CB 1.098 7 residues pruned to eliminate duplicates 208 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 7 E: 10 F: 13 G: 10 H: 7 I: 9 J: 10 K: 6 L: 7 M: 26 N: 11 O: 13 P: 25 Q: 25 R: 9 CC for partial structure against native data = 13.71 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.615, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.702, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.671, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.659, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.654, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3500 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 604 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.250 2.248 0.142 0.394 1.000 0.375 CB 1.425 B: 12 14.862 2.154 0.657 0.603 0.818 0.455 CB 1.392 C: 9 8.448 2.196 0.405 0.466 0.750 0.250 CB 1.336 9 residues pruned to eliminate duplicates D: 11 9.250 2.078 0.193 0.560 1.000 0.700 CB 1.113 9 residues pruned to eliminate duplicates E: 7 10.654 2.093 0.240 0.780 1.000 1.000 CB 1.310 F: 9 14.184 2.064 0.568 0.758 0.875 0.625 CA 1.407 G: 7 11.357 2.528 0.068 0.815 1.000 0.833 CB 1.306 H: 10 7.978 2.145 -0.001 0.420 0.778 0.667 CA 1.734 I: 9 6.602 1.728 0.518 0.249 0.875 0.250 C 1.357 J: 7 4.252 1.883 0.041 0.257 0.833 0.500 CB 1.404 K: 9 9.681 2.093 0.301 0.766 0.875 0.250 CB 1.134 9 residues pruned to eliminate duplicates L: 6 3.882 1.712 0.056 0.730 0.800 0.400 CB 0.975 M: 11 8.257 2.103 -0.147 0.575 0.900 0.500 CB 1.503 9 residues pruned to eliminate duplicates N: 7 7.826 2.081 0.118 0.600 0.833 0.667 N 1.499 O: 9 6.949 2.174 -0.093 0.520 0.750 0.750 CB 1.628 9 residues pruned to eliminate duplicates P: 11 13.985 2.043 0.528 0.711 0.900 0.700 CB 1.300 Q: 7 3.488 1.792 0.192 0.257 0.667 0.500 N 1.321 6 residues pruned to eliminate duplicates R: 9 5.723 2.168 0.131 0.491 0.750 0.375 CB 1.109 7 residues pruned to eliminate duplicates S: 13 7.406 2.129 0.361 0.342 0.833 0.500 CB 1.052 9 residues pruned to eliminate duplicates T: 9 12.160 2.078 0.196 0.845 1.000 0.750 CB 1.286 7 residues pruned to eliminate duplicates U: 7 3.890 1.310 0.762 0.658 0.833 0.167 CB 0.713 V: 7 15.032 2.098 0.560 0.766 0.833 0.667 O 1.778 7 residues pruned to eliminate duplicates W: 8 7.326 1.913 0.598 0.524 0.714 0.571 CB 1.239 X: 7 11.077 1.842 0.336 0.880 1.000 0.667 CB 1.331 Y: 14 14.235 2.013 0.519 0.839 0.923 0.769 CB 1.045 11 residues pruned to eliminate duplicates Z: 10 11.441 2.049 0.282 0.616 0.889 0.556 N 1.465 7 residues pruned to eliminate duplicates Z: 13 14.378 2.252 0.441 0.599 0.833 0.750 CB 1.397 Z: 11 18.120 2.406 0.456 0.625 0.900 0.700 CB 1.616 29 residues pruned to eliminate duplicates Z: 8 10.013 2.118 0.566 0.815 1.000 0.857 CB 0.868 8 residues pruned to eliminate duplicates Z: 8 9.399 2.118 0.048 0.687 1.000 0.714 CB 1.348 8 residues pruned to eliminate duplicates Z: 10 6.752 1.632 0.632 0.373 0.889 0.667 CB 1.088 Z: 12 9.508 2.354 -0.029 0.486 0.909 0.636 CB 1.399 15 residues pruned to eliminate duplicates Z: 6 5.316 1.599 0.534 0.754 0.800 0.800 CA 0.966 Z: 14 8.544 1.939 0.150 0.397 0.769 0.692 CB 1.540 11 residues pruned to eliminate duplicates Z: 10 10.215 1.745 0.785 0.803 0.889 0.889 CB 0.944 Z: 13 12.796 2.150 0.534 0.772 0.750 0.583 CB 1.174 9 residues pruned to eliminate duplicates Z: 6 6.322 2.052 0.736 0.698 0.800 0.400 CB 0.829 Z: 9 8.304 1.920 0.066 0.860 1.000 0.750 CB 1.055 Z: 10 4.599 2.014 0.151 0.382 0.778 0.444 CB 0.965 10 residues pruned to eliminate duplicates Z: 6 2.626 1.772 0.362 0.340 0.400 0.400 CA 1.447 Z: 8 14.304 2.085 0.169 0.840 1.000 0.714 N 1.655 8 residues pruned to eliminate duplicates Z: 7 4.250 1.893 -0.016 0.740 0.667 0.167 CB 1.127 7 residues pruned to eliminate duplicates Z: 13 6.129 1.925 0.158 0.276 0.750 0.333 CB 1.365 13 residues pruned to eliminate duplicates Z: 8 6.700 1.889 0.253 0.398 0.857 0.286 N 1.390 Z: 6 6.614 1.886 0.683 0.454 0.800 0.600 O 1.221 Z: 10 5.117 2.070 0.372 0.639 0.778 0.556 CB 0.678 9 residues pruned to eliminate duplicates Z: 7 7.373 2.366 0.361 0.544 0.833 0.833 CB 1.075 Z: 6 4.023 1.261 1.059 0.558 1.000 0.800 CB 0.655 Z: 7 11.361 2.035 0.249 0.746 0.833 0.667 CB 1.758 7 residues pruned to eliminate duplicates Z: 17 27.243 2.122 0.915 0.888 0.938 0.500 CB 1.288 6 residues pruned to eliminate duplicates Z: 8 8.620 2.353 0.100 0.393 1.000 0.143 CB 1.410 8 residues pruned to eliminate duplicates Z: 9 2.434 1.685 -0.215 0.226 0.875 0.375 CB 1.024 Z: 10 11.037 2.046 0.423 0.880 1.000 0.889 CB 0.915 9 residues pruned to eliminate duplicates Z: 15 15.950 2.079 0.128 0.850 1.000 0.857 CB 1.347 14 residues pruned to eliminate duplicates Z: 6 2.604 1.652 0.377 0.527 0.800 0.400 CB 0.623 Z: 10 6.885 2.009 0.385 0.401 0.889 0.333 CB 1.030 10 residues pruned to eliminate duplicates Z: 7 2.729 1.741 0.230 0.368 0.500 0.500 CB 1.198 Z: 11 6.723 2.269 -0.057 0.291 0.900 0.600 CB 1.396 11 residues pruned to eliminate duplicates Z: 7 2.921 1.965 0.128 0.216 0.500 0.500 CB 1.503 7 residues pruned to eliminate duplicates Z: 7 7.581 2.000 0.107 0.714 1.000 0.833 CB 1.151 Z: 6 8.007 2.036 0.358 0.698 0.600 0.400 CB 1.802 5 residues pruned to eliminate duplicates Z: 22 18.225 2.239 0.352 0.557 0.810 0.619 CB 1.536 21 residues pruned to eliminate duplicates Z: 13 16.509 2.119 0.327 0.867 1.000 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 10 11.625 1.840 0.589 0.847 0.889 0.778 CB 1.107 Z: 9 7.605 1.789 0.786 0.776 0.875 0.750 CB 0.754 6 0.946 1.383 0.200 0.489 1.000 1.000 CB 0.258 ? Z: 9 15.098 2.023 0.574 0.838 0.875 0.875 CB 1.431 9 residues pruned to eliminate duplicates Z: 8 14.108 2.140 0.609 0.833 0.857 0.571 CB 1.356 8 residues pruned to eliminate duplicates Z: 13 16.763 1.944 0.868 0.836 1.000 0.500 CB 0.997 29 residues pruned to eliminate duplicates Z: 14 16.278 2.063 0.261 0.847 0.923 0.769 CB 1.396 14 residues pruned to eliminate duplicates Z: 8 4.610 1.619 0.103 0.778 1.000 0.857 CB 0.764 7 1.540 1.281 0.245 0.249 0.667 0.500 CB 0.789 ? Z: 6 8.542 1.881 0.426 0.778 0.800 0.600 CB 1.393 6 residues pruned to eliminate duplicates Z: 7 5.071 1.629 0.621 0.362 0.833 0.500 CB 1.091 6 residues pruned to eliminate duplicates Z: 6 10.135 1.942 0.699 0.692 0.800 0.600 CB 1.441 5 residues pruned to eliminate duplicates Z: 6 3.812 1.389 0.647 0.724 0.800 0.600 CB 0.761 Z: 6 3.382 1.664 0.152 0.445 0.800 0.400 CB 1.044 Z: 7 4.616 1.614 0.103 0.720 0.833 0.833 CA 1.041 7 residues pruned to eliminate duplicates Z: 6 3.088 1.689 0.336 0.300 0.600 0.400 N 1.275 Z: 7 3.632 1.537 0.476 0.459 0.667 0.500 O 1.022 Z: 6 3.829 1.591 0.105 0.367 1.000 0.600 CB 1.123 Z: 7 8.046 1.965 0.485 0.855 1.000 1.000 CB 0.830 6 residues pruned to eliminate duplicates Z: 7 3.618 1.372 0.433 0.546 0.667 0.333 CB 1.076 Z: 10 9.318 1.968 -0.015 0.809 1.000 0.778 CB 1.224 10 residues pruned to eliminate duplicates Z: 17 25.296 2.178 0.689 0.880 1.000 0.812 CB 1.246 17 residues pruned to eliminate duplicates Z: 7 3.776 1.916 0.563 0.669 0.667 0.667 CB 0.660 Z: 6 2.734 1.665 0.056 0.526 1.000 0.600 CB 0.679 Z: 6 7.025 1.809 0.692 0.293 0.800 0.400 C 1.617 Z: 6 2.203 1.534 0.270 0.636 0.800 0.600 N 0.556 Z: 10 3.205 1.607 0.149 0.214 0.778 0.333 CB 1.042 8 residues pruned to eliminate duplicates Z: 7 3.945 1.498 1.042 0.384 0.667 0.500 CB 0.894 Z: 12 7.308 1.954 0.323 0.488 0.727 0.364 CB 1.187 Z: 9 5.137 1.483 0.853 0.321 0.625 0.500 N 1.289 Z: 8 5.255 1.907 0.142 0.349 0.714 0.714 O 1.504 Z: 7 3.723 2.014 0.579 0.468 0.667 0.333 CB 0.741 Z: 7 3.127 1.590 0.616 0.321 0.667 0.500 N 0.908 Z: 6 2.307 1.625 -0.160 0.425 0.800 0.600 N 1.021 8 1.875 1.689 -0.289 0.210 1.000 0.714 CB 0.832 ? 6 1.204 1.183 0.911 0.293 0.800 0.800 CB 0.375 ? Z: 8 3.201 1.679 0.868 0.275 0.571 0.286 CB 0.871 Z: 15 8.130 1.717 0.514 0.325 0.929 0.429 N 1.092 10 residues pruned to eliminate duplicates Z: 9 3.657 1.583 0.156 0.295 1.000 0.500 CB 0.888 9 residues pruned to eliminate duplicates Z: 7 5.960 2.062 0.063 0.765 1.000 0.833 CB 0.878 7 residues pruned to eliminate duplicates Z: 6 3.395 1.587 0.318 0.565 0.800 0.400 CB 0.852 Z: 7 4.996 1.784 0.154 0.566 0.833 0.667 CB 1.114 Z: 7 2.995 1.794 -0.056 0.369 0.667 0.333 N 1.247 3 residues pruned to eliminate duplicates Z: 10 4.122 1.499 1.109 0.167 0.556 0.222 N 1.173 Z: 6 4.035 1.584 0.308 0.341 0.800 0.400 O 1.294 Z: 7 6.267 1.772 0.487 0.459 0.833 0.333 N 1.215 Z: 20 11.349 2.029 0.326 0.485 0.789 0.684 CB 1.245 31 residues pruned to eliminate duplicates Z: 15 3.215 1.474 0.695 0.234 0.714 0.214 CB 0.656 Z: 10 5.794 1.732 0.250 0.376 0.889 0.444 N 1.145 10 residues pruned to eliminate duplicates 7 1.630 1.677 -0.120 0.226 0.833 0.667 CB 0.745 ? 7 1.765 1.768 0.720 0.179 0.500 0.333 N 0.698 ? Z: 6 2.532 1.792 0.105 0.802 0.800 0.800 CB 0.549 Z: 10 5.697 1.699 0.549 0.264 0.778 0.444 N 1.215 8 residues pruned to eliminate duplicates Z: 6 5.215 1.828 0.701 0.617 1.000 0.400 CB 0.671 Z: 6 2.175 1.162 0.334 0.352 0.800 0.600 N 0.920 Z: 6 3.267 1.118 0.443 0.806 1.000 1.000 CB 0.693 Z: 9 2.212 1.744 -0.218 0.328 0.875 0.375 CB 0.791 Z: 9 10.658 1.698 0.864 0.641 1.000 0.625 CB 1.043 8 residues pruned to eliminate duplicates Z: 13 7.026 2.011 0.752 0.462 0.667 0.500 CB 0.898 Z: 8 5.834 1.677 0.482 0.312 0.857 0.429 CB 1.275 Z: 8 2.786 1.458 0.615 0.214 0.714 0.286 CB 0.877 Z: 8 7.913 1.733 0.543 0.386 0.857 0.429 C 1.473 Z: 6 2.270 1.236 -0.101 0.481 1.000 0.800 CB 0.931 Z: 19 8.919 1.832 0.466 0.465 0.722 0.444 CB 1.123 19 residues pruned to eliminate duplicates Z: 8 11.490 1.999 0.215 0.855 1.000 0.571 CB 1.319 Z: 7 3.554 1.531 -0.130 0.846 0.833 0.500 N 0.972 7 1.502 1.238 0.217 0.401 0.833 0.500 CB 0.542 ? Z: 6 6.708 1.509 1.258 0.468 0.800 0.600 CB 1.137 Z: 13 8.183 1.986 0.316 0.363 0.833 0.417 CB 1.256 20 residues pruned to eliminate duplicates Z: 8 3.661 1.670 0.185 0.284 1.000 0.143 CB 0.892 Z: 11 11.456 2.167 0.458 0.503 0.800 0.300 CB 1.430 11 residues pruned to eliminate duplicates Z: 6 2.798 1.476 0.781 0.353 0.600 0.400 CB 0.929 6 1.441 1.329 -0.021 0.159 0.800 0.400 N 0.939 ? Z: 11 3.414 1.543 0.435 0.182 0.700 0.200 CB 1.020 10 residues pruned to eliminate duplicates Z: 14 10.741 1.779 0.325 0.686 0.923 0.615 CB 1.154 28 residues pruned to eliminate duplicates Z: 10 4.623 1.649 0.439 0.317 0.778 0.333 CB 1.022 7 residues pruned to eliminate duplicates 6 0.855 1.211 -0.025 0.288 0.600 0.400 CA 0.685 ? Z: 11 6.165 1.784 0.470 0.483 0.700 0.600 C 1.080 Z: 8 6.638 1.669 1.236 0.237 0.714 0.571 CB 1.276 Z: 7 3.686 1.331 0.922 0.496 0.667 0.333 N 0.886 Z: 12 4.098 1.416 0.833 0.256 0.818 0.636 N 0.770 8 residues pruned to eliminate duplicates Z: 13 14.709 2.073 0.242 0.784 0.917 0.833 CB 1.400 13 residues pruned to eliminate duplicates 6 1.008 1.041 0.319 0.298 0.600 0.200 C 0.685 ? Using tripeptides from previous cycle as seeds Z: 13 6.215 1.822 0.071 0.357 0.833 0.417 CB 1.288 8 residues pruned to eliminate duplicates Z: 6 2.371 1.337 0.348 0.417 1.000 0.600 CB 0.641 4 residues pruned to eliminate duplicates Z: 7 5.108 1.456 0.307 0.426 1.000 0.833 N 1.184 7 residues pruned to eliminate duplicates Z: 10 4.231 1.777 0.374 0.150 0.667 0.333 N 1.332 10 residues pruned to eliminate duplicates Z: 10 3.487 1.435 0.271 0.262 0.778 0.556 N 1.076 10 residues pruned to eliminate duplicates Z: 7 3.901 1.570 0.164 0.441 0.833 0.667 CB 1.112 Z: 7 3.531 1.598 0.461 0.275 0.667 0.333 O 1.194 6 residues pruned to eliminate duplicates Z: 6 5.508 2.085 0.205 0.313 0.800 0.600 CB 1.507 6 residues pruned to eliminate duplicates Z: 14 5.941 1.947 0.061 0.335 0.615 0.538 CB 1.551 14 residues pruned to eliminate duplicates Z: 10 8.681 2.206 -0.011 0.458 0.778 0.556 CB 1.778 10 residues pruned to eliminate duplicates Z: 10 11.438 2.260 0.023 0.642 0.889 0.778 CB 1.625 10 residues pruned to eliminate duplicates Z: 14 7.957 2.006 -0.060 0.452 0.846 0.769 CB 1.453 14 residues pruned to eliminate duplicates Z: 15 9.841 1.913 0.111 0.462 0.857 0.714 CB 1.501 14 residues pruned to eliminate duplicates Z: 6 4.988 1.580 0.376 0.613 1.000 0.800 CB 0.922 Z: 7 5.767 1.607 0.368 0.715 1.000 0.500 O 0.882 Z: 8 9.256 1.512 0.348 0.816 1.000 0.857 O 1.304 7 residues pruned to eliminate duplicates Z: 7 9.237 1.756 0.374 0.767 0.833 0.667 O 1.480 6 residues pruned to eliminate duplicates Z: 8 12.888 1.808 0.740 0.740 0.857 0.571 O 1.457 8 residues pruned to eliminate duplicates Z: 8 12.969 1.782 0.689 0.726 0.857 0.429 CB 1.549 8 residues pruned to eliminate duplicates Z: 8 15.642 2.335 0.284 0.754 1.000 0.714 CB 1.573 13 residues pruned to eliminate duplicates Z: 9 13.050 2.209 0.280 0.770 0.875 0.375 CB 1.468 13 residues pruned to eliminate duplicates Z: 9 14.235 2.143 0.408 0.814 0.875 0.750 CB 1.452 9 residues pruned to eliminate duplicates Z: 11 23.205 1.978 0.734 0.814 1.000 0.900 CB 1.629 9 residues pruned to eliminate duplicates Z: 10 19.866 2.122 0.707 0.858 0.889 0.667 CB 1.514 10 residues pruned to eliminate duplicates Z: 20 17.814 2.122 0.705 0.592 0.842 0.526 CB 1.228 20 residues pruned to eliminate duplicates Z: 10 18.667 2.109 0.542 0.833 1.000 0.556 CB 1.435 10 residues pruned to eliminate duplicates Z: 11 12.512 1.808 0.634 0.604 0.900 0.600 N 1.348 11 residues pruned to eliminate duplicates Z: 9 12.592 1.977 0.523 0.576 0.875 0.625 CB 1.571 8 residues pruned to eliminate duplicates Z: 8 15.346 1.954 0.607 0.855 1.000 0.571 N 1.363 10 residues pruned to eliminate duplicates Z: 8 14.904 2.086 0.390 0.751 1.000 0.714 CB 1.553 8 residues pruned to eliminate duplicates Z: 8 10.669 1.908 0.379 0.777 0.857 0.571 N 1.400 8 residues pruned to eliminate duplicates Z: 9 8.588 2.350 0.293 0.323 0.875 0.250 CB 1.388 9 residues pruned to eliminate duplicates Z: 8 9.743 2.309 0.212 0.419 0.857 0.571 CB 1.671 9 residues pruned to eliminate duplicates Z: 6 4.700 1.963 0.273 0.269 0.800 0.800 CB 1.367 6 residues pruned to eliminate duplicates Z: 12 6.290 1.973 0.191 0.346 0.909 0.545 CB 1.049 12 residues pruned to eliminate duplicates Z: 10 9.827 2.173 0.303 0.573 1.000 0.667 CB 1.078 10 residues pruned to eliminate duplicates Z: 7 7.043 1.874 0.250 0.539 1.000 1.000 CB 1.181 Z: 7 4.390 1.879 0.089 0.355 0.833 0.667 CB 1.229 Z: 6 3.611 1.915 0.394 0.265 0.800 0.000 N 0.989 6 residues pruned to eliminate duplicates Z: 20 17.120 2.086 0.657 0.704 0.895 0.526 CB 1.055 19 residues pruned to eliminate duplicates Z: 15 8.795 2.059 0.156 0.605 0.857 0.571 CB 1.042 15 residues pruned to eliminate duplicates Z: 20 12.471 2.301 0.249 0.572 0.789 0.684 CB 1.176 27 residues pruned to eliminate duplicates Z: 20 14.242 2.233 0.237 0.469 0.842 0.632 CB 1.450 17 residues pruned to eliminate duplicates Z: 8 10.021 2.015 0.605 0.756 0.714 0.571 CB 1.305 8 residues pruned to eliminate duplicates Z: 13 13.212 2.072 0.609 0.574 0.833 0.250 CB 1.278 13 residues pruned to eliminate duplicates Z: 10 5.250 2.161 0.315 0.380 0.556 0.444 CB 1.259 10 residues pruned to eliminate duplicates Z: 17 7.923 1.946 0.350 0.359 0.750 0.312 CB 1.170 17 residues pruned to eliminate duplicates Z: 23 10.534 2.090 0.673 0.469 0.773 0.409 CB 0.857 23 residues pruned to eliminate duplicates Z: 24 18.599 2.274 0.412 0.606 0.913 0.565 CB 1.196 24 residues pruned to eliminate duplicates Z: 17 19.345 2.095 0.758 0.716 1.000 0.500 CB 1.080 17 residues pruned to eliminate duplicates Z: 14 16.125 1.890 0.990 0.734 0.923 0.462 CB 1.044 14 residues pruned to eliminate duplicates Z: 26 18.428 2.248 0.506 0.649 0.880 0.560 CB 1.077 26 residues pruned to eliminate duplicates Z: 18 14.565 2.110 0.522 0.612 0.882 0.529 CB 1.122 18 residues pruned to eliminate duplicates Z: 10 7.120 1.849 1.054 0.486 0.778 0.556 CB 0.815 10 residues pruned to eliminate duplicates Z: 8 6.783 2.008 0.739 0.656 0.857 0.714 CB 0.741 8 residues pruned to eliminate duplicates Z: 16 17.269 2.040 0.933 0.784 1.000 0.467 CB 0.881 16 residues pruned to eliminate duplicates Z: 6 10.426 2.008 0.806 0.844 1.000 0.600 CB 0.956 6 residues pruned to eliminate duplicates Z: 7 5.258 1.814 0.858 0.510 0.667 0.500 N 0.946 7 residues pruned to eliminate duplicates Z: 7 3.245 1.834 0.842 0.516 0.667 0.500 N 0.579 7 residues pruned to eliminate duplicates Z: 7 8.896 1.870 1.314 0.418 0.833 0.500 N 1.096 7 residues pruned to eliminate duplicates Z: 9 10.095 1.783 0.616 0.769 1.000 0.625 CB 0.976 9 residues pruned to eliminate duplicates Z: 10 14.454 1.830 0.904 0.861 0.889 0.778 CB 1.144 15 residues pruned to eliminate duplicates Z: 10 12.051 1.838 0.538 0.749 1.000 0.556 CB 1.139 10 residues pruned to eliminate duplicates Z: 11 5.728 1.962 0.389 0.327 0.600 0.300 CB 1.340 11 residues pruned to eliminate duplicates Z: 13 6.892 1.640 0.480 0.440 0.667 0.250 N 1.309 13 residues pruned to eliminate duplicates Z: 8 8.671 1.898 0.691 0.403 0.857 0.429 CB 1.319 8 residues pruned to eliminate duplicates Z: 10 9.472 1.730 0.231 0.691 1.000 0.778 CB 1.245 6 residues pruned to eliminate duplicates Z: 10 14.695 2.074 0.354 0.747 0.889 0.667 CB 1.573 10 residues pruned to eliminate duplicates Z: 15 12.207 1.887 0.513 0.588 0.857 0.429 N 1.225 15 residues pruned to eliminate duplicates Z: 13 4.342 1.991 0.092 0.319 0.667 0.333 CB 1.056 19 residues pruned to eliminate duplicates Z: 6 7.998 2.001 -0.062 0.800 1.000 0.400 O 1.466 6 residues pruned to eliminate duplicates Z: 8 15.460 2.172 0.339 0.829 1.000 0.714 CB 1.513 8 residues pruned to eliminate duplicates Z: 13 11.818 1.989 0.452 0.717 0.750 0.667 CB 1.294 13 residues pruned to eliminate duplicates Z: 11 9.875 2.075 0.160 0.759 0.800 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 11 15.174 2.040 0.533 0.854 0.900 0.900 CB 1.259 11 residues pruned to eliminate duplicates Z: 15 15.699 2.035 0.247 0.763 1.000 0.571 CB 1.309 12 residues pruned to eliminate duplicates Z: 14 14.436 1.972 0.477 0.853 0.923 0.846 CB 1.101 14 residues pruned to eliminate duplicates Z: 9 10.596 2.260 0.576 0.674 0.875 0.750 CB 1.024 9 residues pruned to eliminate duplicates Z: 10 10.459 2.295 0.450 0.542 1.000 0.667 CB 1.005 10 residues pruned to eliminate duplicates Z: 11 9.083 2.197 0.571 0.698 0.800 0.400 CB 0.869 11 residues pruned to eliminate duplicates Z: 8 12.683 2.380 1.162 0.702 0.857 0.429 CB 0.904 8 residues pruned to eliminate duplicates Z: 10 16.873 2.331 1.068 0.633 0.778 0.444 CB 1.324 10 residues pruned to eliminate duplicates Z: 11 13.098 1.919 0.906 0.588 0.900 0.400 CB 1.156 11 residues pruned to eliminate duplicates Z: 20 14.527 2.034 0.508 0.627 0.895 0.316 CB 1.078 20 residues pruned to eliminate duplicates Z: 8 6.793 1.808 0.922 0.338 0.714 0.286 CB 1.234 Z: 11 11.796 2.252 0.579 0.801 0.700 0.600 CB 1.151 19 residues pruned to eliminate duplicates Z: 15 8.614 1.983 0.393 0.416 0.786 0.429 CB 1.158 23 residues pruned to eliminate duplicates Z: 15 8.348 1.939 0.694 0.534 0.643 0.357 CB 1.022 Z: 6 9.395 2.221 0.072 0.592 1.000 0.800 CB 1.615 6 residues pruned to eliminate duplicates Z: 23 21.281 2.251 0.411 0.544 0.864 0.591 CB 1.584 23 residues pruned to eliminate duplicates Z: 24 16.089 2.195 0.232 0.424 0.870 0.522 CB 1.544 24 residues pruned to eliminate duplicates Z: 21 15.363 2.236 0.299 0.432 0.850 0.550 N 1.494 21 residues pruned to eliminate duplicates Z: 23 16.441 2.248 0.341 0.413 0.864 0.545 CB 1.475 23 residues pruned to eliminate duplicates Z: 18 20.053 2.268 0.322 0.566 0.941 0.765 CB 1.617 18 residues pruned to eliminate duplicates Z: 20 20.731 2.344 0.205 0.541 0.947 0.737 CB 1.708 20 residues pruned to eliminate duplicates Z: 26 15.744 2.086 0.241 0.513 0.840 0.480 CB 1.429 26 residues pruned to eliminate duplicates Z: 26 24.307 2.193 0.389 0.601 0.920 0.480 CB 1.576 35 residues pruned to eliminate duplicates Z: 16 15.327 2.002 0.226 0.803 1.000 0.667 CB 1.237 14 residues pruned to eliminate duplicates Z: 14 19.756 2.171 0.362 0.856 1.000 0.769 CB 1.367 14 residues pruned to eliminate duplicates Z: 24 24.403 2.271 0.308 0.629 1.000 0.696 CB 1.516 24 residues pruned to eliminate duplicates Z: 24 23.326 2.282 0.357 0.556 0.957 0.565 CB 1.555 24 residues pruned to eliminate duplicates Z: 9 7.459 1.987 0.683 0.459 0.875 0.625 CB 0.940 9 residues pruned to eliminate duplicates Z: 11 4.029 1.585 0.471 0.536 0.800 0.500 CB 0.660 11 residues pruned to eliminate duplicates Z: 8 3.421 1.822 0.424 0.376 0.714 0.286 N 0.797 8 residues pruned to eliminate duplicates Z: 7 4.397 1.773 0.108 0.340 0.833 0.500 N 1.305 5 residues pruned to eliminate duplicates Z: 9 11.231 1.843 0.608 0.597 1.000 0.375 CB 1.221 8 residues pruned to eliminate duplicates Z: 7 6.824 1.873 -0.086 0.632 1.000 0.500 CB 1.438 7 residues pruned to eliminate duplicates Z: 9 6.834 1.790 0.196 0.443 0.875 0.500 CB 1.369 9 residues pruned to eliminate duplicates Z: 9 6.882 1.835 0.357 0.487 0.750 0.250 CB 1.320 9 residues pruned to eliminate duplicates Z: 14 7.281 1.625 0.380 0.552 0.923 0.462 CB 0.928 9 residues pruned to eliminate duplicates Z: 9 9.816 1.886 0.732 0.666 1.000 0.625 CB 0.912 10 residues pruned to eliminate duplicates 207 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 7 F: 15 G: 16 H: 6 I: 9 J: 7 K: 12 L: 28 M: 18 N: 27 O: 27 P: 11 CC for partial structure against native data = 13.97 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.602, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.691, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.676, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.662, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.657, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.653, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3483 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 638 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.813 2.231 0.463 0.823 0.875 0.500 CB 1.200 B: 13 10.614 1.945 0.329 0.797 1.000 0.750 CB 0.914 9 residues pruned to eliminate duplicates C: 10 5.270 2.060 0.122 0.507 0.778 0.556 CB 0.970 D: 16 25.124 2.234 0.603 0.869 0.933 0.867 CB 1.418 E: 12 7.788 2.326 0.032 0.352 0.818 0.636 CB 1.404 F: 18 28.461 2.152 0.655 0.846 1.000 0.647 CB 1.440 16 residues pruned to eliminate duplicates G: 16 8.080 2.236 0.252 0.294 0.667 0.200 N 1.408 12 residues pruned to eliminate duplicates H: 7 13.004 2.206 0.236 0.764 1.000 0.667 CB 1.540 I: 7 11.074 2.191 0.475 0.870 1.000 0.833 CB 1.021 7 residues pruned to eliminate duplicates J: 11 6.523 2.064 0.160 0.363 0.600 0.500 CB 1.664 K: 6 6.886 2.005 0.255 0.609 0.800 0.600 CB 1.379 L: 10 9.858 1.906 0.246 0.811 1.000 0.556 CB 1.055 M: 14 14.894 1.894 0.531 0.808 0.923 0.692 CB 1.179 13 residues pruned to eliminate duplicates N: 12 9.347 1.965 0.212 0.540 0.909 0.545 CB 1.251 10 residues pruned to eliminate duplicates O: 17 22.720 2.224 0.430 0.824 0.875 0.688 CB 1.541 17 residues pruned to eliminate duplicates P: 16 10.462 2.300 0.290 0.364 0.733 0.533 CB 1.437 16 residues pruned to eliminate duplicates Q: 9 7.459 1.957 -0.083 0.574 1.000 0.500 CB 1.368 R: 6 7.795 2.224 0.404 0.298 0.800 0.600 CA 1.750 14 residues pruned to eliminate duplicates S: 18 13.496 2.164 0.368 0.519 0.882 0.647 CB 1.229 7 residues pruned to eliminate duplicates T: 28 21.860 2.202 0.147 0.702 0.963 0.519 CB 1.439 18 residues pruned to eliminate duplicates U: 14 11.137 1.970 0.520 0.893 1.000 1.000 CB 0.740 V: 8 4.919 1.820 0.506 0.210 0.857 0.429 N 1.114 5 residues pruned to eliminate duplicates W: 8 4.561 2.069 0.297 0.664 0.429 0.286 N 1.287 8 residues pruned to eliminate duplicates X: 22 19.707 2.179 0.412 0.537 0.952 0.524 CB 1.415 22 residues pruned to eliminate duplicates Y: 29 21.409 2.082 0.172 0.663 0.929 0.679 N 1.535 28 residues pruned to eliminate duplicates Z: 10 5.777 1.961 -0.007 0.340 0.778 0.444 CB 1.514 7 residues pruned to eliminate duplicates Z: 15 10.566 2.110 0.294 0.394 0.786 0.500 CB 1.473 15 residues pruned to eliminate duplicates Z: 10 5.956 2.010 0.097 0.474 0.667 0.444 CB 1.387 Z: 8 11.704 2.182 0.656 0.848 1.000 0.571 CB 0.908 10 residues pruned to eliminate duplicates Z: 10 9.934 2.224 0.549 0.336 0.889 0.444 CB 1.294 10 residues pruned to eliminate duplicates Z: 11 9.327 2.055 -0.015 0.808 0.900 0.700 CB 1.238 11 residues pruned to eliminate duplicates Z: 8 9.617 1.796 0.381 0.705 1.000 0.857 CB 1.217 Z: 22 20.957 2.257 0.328 0.532 0.952 0.571 CB 1.552 22 residues pruned to eliminate duplicates Z: 7 3.855 2.140 0.061 0.296 0.500 0.333 O 1.743 7 residues pruned to eliminate duplicates Z: 7 3.966 1.744 0.838 0.365 0.667 0.500 N 0.876 Z: 7 11.724 2.208 0.259 0.810 1.000 0.833 CB 1.314 7 residues pruned to eliminate duplicates Z: 15 10.836 2.092 0.003 0.505 0.857 0.786 CB 1.601 11 residues pruned to eliminate duplicates Z: 8 14.873 2.018 0.220 0.836 1.000 0.714 CB 1.709 Z: 12 6.717 2.073 0.441 0.815 0.818 0.545 CB 0.630 12 residues pruned to eliminate duplicates Z: 11 20.103 2.210 0.368 0.845 1.000 0.900 CB 1.563 11 residues pruned to eliminate duplicates Z: 7 9.974 1.989 0.240 0.747 1.000 0.667 CB 1.324 Z: 10 9.343 1.786 0.511 0.700 1.000 0.556 CB 0.962 7 residues pruned to eliminate duplicates Z: 7 3.427 1.707 -0.042 0.422 0.667 0.500 N 1.393 Z: 14 11.908 2.087 0.219 0.553 0.846 0.615 CB 1.458 14 residues pruned to eliminate duplicates Z: 8 8.230 1.677 0.832 0.520 0.857 0.857 CB 1.158 Z: 6 4.203 1.522 0.777 0.788 0.600 0.400 O 0.900 Z: 7 3.953 1.740 0.293 0.491 0.667 0.333 CB 1.086 Z: 11 5.092 1.583 0.694 0.314 0.600 0.400 N 1.230 Z: 11 6.620 1.926 0.374 0.531 0.900 0.700 CB 0.853 Z: 6 6.277 1.838 0.814 0.481 0.800 0.600 CB 1.074 Z: 17 16.575 1.947 0.347 0.792 1.000 0.625 CB 1.224 19 residues pruned to eliminate duplicates Z: 6 8.799 2.024 0.219 0.878 1.000 1.000 CB 1.157 6 residues pruned to eliminate duplicates Z: 6 3.229 1.729 0.587 0.436 0.800 0.400 CB 0.703 Z: 8 12.761 1.978 0.731 0.554 0.857 0.571 CB 1.559 Z: 13 14.210 2.199 0.097 0.886 1.000 0.917 CB 1.227 13 residues pruned to eliminate duplicates Z: 6 4.094 1.610 0.574 0.431 0.800 0.600 CB 0.970 Z: 6 7.283 1.691 0.497 0.755 0.800 0.400 CB 1.282 6 residues pruned to eliminate duplicates Z: 7 10.182 1.681 0.549 0.778 1.000 1.000 CB 1.250 7 residues pruned to eliminate duplicates Z: 9 7.244 2.006 0.462 0.700 0.625 0.500 CB 1.164 9 residues pruned to eliminate duplicates Z: 6 2.178 1.779 0.748 0.293 0.400 0.400 CB 0.988 Z: 7 3.169 1.627 0.013 0.443 0.833 0.333 CB 0.999 Z: 6 3.354 1.638 0.292 0.601 0.800 0.600 CB 0.805 Z: 17 11.774 1.794 0.713 0.741 0.938 0.688 CB 0.823 13 residues pruned to eliminate duplicates Z: 6 7.555 1.988 0.257 0.674 1.000 0.400 CB 1.151 6 residues pruned to eliminate duplicates Z: 7 5.370 1.604 0.420 0.375 1.000 0.500 CB 1.100 Z: 7 2.421 1.767 -0.029 0.616 0.833 0.667 CB 0.620 7 residues pruned to eliminate duplicates Z: 13 20.741 2.105 0.732 0.807 1.000 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 17 5.267 1.958 0.333 0.426 0.812 0.500 CB 0.670 Z: 13 15.049 2.170 0.126 0.853 1.000 0.750 CB 1.314 13 residues pruned to eliminate duplicates Z: 17 4.827 1.754 0.189 0.331 0.688 0.438 CB 1.013 Z: 7 8.120 1.854 1.407 0.485 0.667 0.500 CB 1.131 Z: 7 2.883 1.512 -0.048 0.340 1.000 0.500 N 0.973 Z: 7 2.146 1.493 0.037 0.640 1.000 0.667 CB 0.496 Z: 16 7.556 2.355 0.028 0.516 0.667 0.400 CB 1.190 15 residues pruned to eliminate duplicates Z: 7 11.458 2.185 0.346 0.871 1.000 0.833 CB 1.160 Z: 7 2.527 1.665 0.104 0.270 0.667 0.500 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 2.984 1.507 -0.002 0.573 1.000 0.800 CB 0.828 Z: 10 13.491 1.984 0.539 0.872 0.889 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 11 4.935 1.934 -0.109 0.279 0.700 0.700 O 1.660 11 residues pruned to eliminate duplicates Z: 16 12.774 2.027 0.264 0.560 0.933 0.733 CB 1.301 16 residues pruned to eliminate duplicates Z: 10 9.308 1.887 0.154 0.743 1.000 0.444 CB 1.146 10 residues pruned to eliminate duplicates 7 1.460 1.321 0.116 0.366 0.667 0.333 N 0.701 ? Z: 6 4.585 2.096 0.515 0.259 0.600 0.400 CB 1.420 6 1.663 1.624 0.407 0.592 0.600 0.400 CB 0.497 ? Z: 10 8.062 2.139 0.417 0.540 0.667 0.444 CB 1.278 Z: 6 4.599 1.835 0.372 0.508 1.000 0.400 CB 0.811 Z: 10 4.068 1.527 -0.066 0.415 1.000 0.556 CB 1.039 10 residues pruned to eliminate duplicates Z: 9 6.206 1.649 0.092 0.559 1.000 0.750 CB 1.151 Z: 17 18.021 2.117 0.530 0.844 0.875 0.500 CB 1.183 16 residues pruned to eliminate duplicates 7 1.365 1.590 0.610 0.247 0.667 0.333 CB 0.437 ? Z: 16 15.979 2.085 0.049 0.814 1.000 0.867 CB 1.436 25 residues pruned to eliminate duplicates Z: 8 3.459 2.037 0.164 0.293 0.571 0.429 CB 1.216 7 residues pruned to eliminate duplicates Z: 11 5.600 1.600 0.379 0.341 0.800 0.300 CB 1.192 Z: 6 4.224 1.822 -0.157 0.564 1.000 0.400 N 1.157 6 residues pruned to eliminate duplicates Z: 7 3.829 1.257 0.469 0.571 0.833 0.667 N 0.948 Z: 10 5.068 1.933 0.390 0.347 0.667 0.111 CB 1.114 7 1.920 1.423 0.082 0.323 0.667 0.500 N 0.928 ? Z: 7 9.180 1.944 0.306 0.733 1.000 0.333 CB 1.197 Z: 6 7.367 1.420 0.591 0.814 1.000 0.600 CB 1.110 Z: 12 14.506 2.101 0.759 0.505 0.727 0.636 N 1.618 12 residues pruned to eliminate duplicates Z: 7 9.798 1.865 0.400 0.808 0.833 0.833 CB 1.405 Z: 7 7.526 2.476 -0.001 0.686 1.000 0.833 CB 1.047 7 residues pruned to eliminate duplicates Z: 8 6.410 1.886 0.404 0.480 0.857 0.286 CB 1.090 Z: 14 17.129 2.011 0.629 0.842 0.923 0.692 CB 1.170 16 residues pruned to eliminate duplicates Z: 16 16.016 2.003 0.488 0.667 0.867 0.667 CB 1.372 24 residues pruned to eliminate duplicates Z: 7 5.319 1.677 0.627 0.402 0.833 0.833 CB 1.058 Z: 7 5.269 1.873 0.364 0.676 1.000 0.833 CB 0.716 Z: 19 20.631 2.243 0.305 0.666 0.944 0.611 CB 1.509 19 residues pruned to eliminate duplicates Z: 11 7.610 2.068 0.108 0.817 0.900 0.700 CB 0.885 7 residues pruned to eliminate duplicates Z: 6 5.439 1.650 0.290 0.381 1.000 0.400 CB 1.297 Z: 13 9.705 1.834 0.516 0.369 0.750 0.500 N 1.546 13 residues pruned to eliminate duplicates Z: 6 5.764 1.924 0.504 0.530 1.000 0.400 CB 0.865 6 residues pruned to eliminate duplicates Z: 8 14.395 1.816 0.465 0.833 1.000 0.857 CB 1.534 8 residues pruned to eliminate duplicates Z: 14 16.449 2.010 0.170 0.843 0.923 0.538 CB 1.565 14 residues pruned to eliminate duplicates Z: 7 4.288 1.486 0.578 0.346 0.833 0.667 CB 1.059 Z: 6 3.002 1.684 0.477 0.292 0.600 0.600 O 1.135 Z: 11 9.544 1.871 0.701 0.520 0.800 0.600 CA 1.163 11 residues pruned to eliminate duplicates Z: 15 8.673 2.099 0.513 0.554 0.643 0.429 CB 1.077 7 residues pruned to eliminate duplicates Z: 10 7.909 2.161 -0.009 0.407 0.778 0.778 O 1.746 12 residues pruned to eliminate duplicates Z: 8 2.356 1.838 0.380 0.303 0.714 0.429 CB 0.612 Z: 6 2.794 1.697 0.274 0.309 0.800 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 6.141 1.602 0.676 0.409 0.833 0.833 CB 1.232 Z: 11 14.232 2.157 0.806 0.670 0.800 0.700 CB 1.233 11 residues pruned to eliminate duplicates Z: 7 2.415 1.908 0.177 0.454 0.833 0.500 CB 0.552 7 residues pruned to eliminate duplicates Z: 10 6.043 1.794 0.204 0.651 0.778 0.556 CB 1.042 Z: 7 5.120 1.850 0.317 0.799 0.833 0.500 CB 0.792 9 residues pruned to eliminate duplicates Z: 6 2.331 1.867 0.052 0.789 1.000 0.800 CB 0.412 Z: 11 5.879 2.134 0.229 0.327 0.900 0.700 CB 0.953 12 residues pruned to eliminate duplicates Z: 11 6.135 1.662 0.357 0.384 0.900 0.400 C 1.080 7 residues pruned to eliminate duplicates Z: 7 2.072 1.456 0.469 0.250 0.667 0.333 N 0.791 Z: 9 8.343 1.857 0.422 0.793 0.875 0.625 CB 0.987 7 residues pruned to eliminate duplicates Z: 7 2.774 1.694 -0.008 0.464 0.667 0.667 CB 1.050 Z: 7 2.698 1.810 -0.138 0.521 0.667 0.500 C 1.036 7 1.370 1.195 0.235 0.323 0.833 0.333 CB 0.553 ? Z: 6 3.642 1.831 0.570 0.418 0.600 0.600 CB 1.028 Z: 10 5.895 1.702 0.341 0.451 0.667 0.333 CB 1.359 Z: 8 5.740 1.732 0.317 0.589 0.857 0.714 CB 1.019 Z: 6 7.425 1.991 0.261 0.768 1.000 1.000 CB 1.043 6 residues pruned to eliminate duplicates 6 1.554 1.517 0.335 0.770 0.800 0.600 CB 0.338 ? Z: 8 5.524 1.679 0.169 0.673 0.714 0.571 CB 1.269 8 residues pruned to eliminate duplicates Z: 9 10.031 2.139 0.136 0.544 1.000 0.625 CB 1.398 10 residues pruned to eliminate duplicates Z: 12 3.293 1.453 0.125 0.276 0.727 0.364 N 1.075 3 residues pruned to eliminate duplicates Z: 10 15.193 2.050 0.364 0.828 0.889 0.667 CB 1.535 10 residues pruned to eliminate duplicates 7 0.826 1.024 0.636 0.238 0.500 0.500 N 0.546 ? Z: 9 5.562 1.659 0.534 0.501 0.750 0.625 CB 1.030 9 residues pruned to eliminate duplicates Z: 8 11.614 1.726 0.986 0.801 1.000 0.714 N 0.984 7 residues pruned to eliminate duplicates Z: 12 8.078 1.442 0.524 0.717 0.818 0.545 N 1.112 Z: 15 10.488 1.859 0.230 0.782 0.929 0.500 CB 1.030 15 residues pruned to eliminate duplicates Z: 9 2.320 1.666 -0.041 0.208 0.625 0.125 O 1.160 Z: 7 2.251 1.306 0.092 0.265 0.667 0.500 O 1.263 Z: 8 12.030 1.891 0.394 0.780 1.000 0.571 CB 1.348 8 residues pruned to eliminate duplicates Z: 10 11.626 1.877 0.336 0.743 1.000 1.000 CB 1.243 10 residues pruned to eliminate duplicates Z: 8 5.585 1.822 0.278 0.292 0.857 0.429 N 1.336 Z: 6 3.749 1.415 0.091 0.471 1.000 0.600 CB 1.119 Z: 10 19.141 2.112 0.685 0.706 0.889 0.667 CB 1.672 10 residues pruned to eliminate duplicates Z: 6 3.277 1.101 0.410 0.468 1.000 0.600 C 0.976 Z: 10 3.942 1.667 0.427 0.229 0.667 0.444 CB 1.136 Z: 16 5.451 2.090 -0.024 0.265 0.733 0.467 CB 1.230 16 residues pruned to eliminate duplicates Z: 6 2.808 1.461 0.451 0.228 0.800 0.400 CB 1.017 Z: 7 3.259 1.599 0.330 0.336 0.833 0.667 N 0.898 7 residues pruned to eliminate duplicates Z: 9 4.111 1.598 0.244 0.470 1.000 0.625 CB 0.754 9 residues pruned to eliminate duplicates Z: 10 4.003 1.562 0.518 0.579 0.778 0.556 N 0.671 Z: 9 3.201 1.671 0.811 0.269 0.625 0.250 N 0.778 Z: 10 9.321 2.000 0.211 0.777 1.000 0.444 CB 1.004 10 residues pruned to eliminate duplicates Z: 9 7.965 2.164 1.040 0.803 0.750 0.500 CB 0.653 9 residues pruned to eliminate duplicates Z: 8 4.082 1.540 0.426 0.352 0.857 0.571 CB 0.962 Z: 6 2.380 1.395 0.544 0.515 0.600 0.400 N 0.812 Z: 7 7.585 2.109 0.352 0.320 1.000 0.667 CB 1.324 7 residues pruned to eliminate duplicates Z: 6 2.137 1.668 -0.167 0.225 0.800 0.400 CB 1.187 5 residues pruned to eliminate duplicates Z: 16 19.818 2.213 0.257 0.879 1.000 1.000 CB 1.334 16 residues pruned to eliminate duplicates Z: 9 3.992 1.655 0.406 0.392 0.625 0.250 CB 1.088 Z: 6 3.343 1.303 0.842 0.269 1.000 0.800 N 0.810 Z: 8 6.109 1.815 0.245 0.632 0.857 0.429 CB 1.054 8 residues pruned to eliminate duplicates Z: 9 4.107 1.791 0.279 0.257 0.750 0.250 N 1.117 9 residues pruned to eliminate duplicates Z: 9 4.757 1.656 0.461 0.395 0.625 0.375 CB 1.243 Z: 10 4.545 1.402 0.531 0.426 0.778 0.444 CB 0.980 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.365 1.282 0.655 0.539 0.857 0.429 N 1.072 7 residues pruned to eliminate duplicates Z: 6 3.117 1.422 0.218 0.465 1.000 0.600 N 0.834 Z: 6 2.270 1.563 0.756 0.195 0.400 0.000 N 1.330 Z: 6 2.981 2.014 -0.083 0.274 0.600 0.200 O 1.555 6 residues pruned to eliminate duplicates Z: 15 6.866 2.039 -0.217 0.389 0.857 0.571 CB 1.509 13 residues pruned to eliminate duplicates Z: 6 2.601 1.194 0.185 0.448 1.000 0.400 CA 0.867 6 residues pruned to eliminate duplicates Z: 9 7.883 1.884 -0.018 0.542 1.000 0.625 CB 1.445 9 residues pruned to eliminate duplicates Z: 14 10.465 1.973 0.140 0.453 0.769 0.538 CB 1.761 14 residues pruned to eliminate duplicates Z: 7 5.297 1.424 0.448 0.619 1.000 0.833 N 0.938 7 residues pruned to eliminate duplicates Z: 6 5.221 1.598 0.675 0.715 0.800 0.600 CB 0.897 Z: 9 13.751 1.831 0.319 0.825 1.000 0.750 O 1.520 8 residues pruned to eliminate duplicates Z: 9 15.592 1.891 0.396 0.846 1.000 0.750 O 1.551 9 residues pruned to eliminate duplicates Z: 7 11.058 2.002 0.358 0.661 1.000 0.333 CB 1.430 7 residues pruned to eliminate duplicates Z: 10 9.884 1.691 0.231 0.581 1.000 0.556 CA 1.464 10 residues pruned to eliminate duplicates Z: 11 7.425 1.703 0.320 0.569 0.800 0.500 CB 1.222 11 residues pruned to eliminate duplicates Z: 10 11.268 1.798 0.423 0.598 1.000 0.556 CB 1.337 10 residues pruned to eliminate duplicates Z: 6 5.718 1.742 1.225 0.283 0.800 0.400 CB 1.053 6 residues pruned to eliminate duplicates Z: 6 8.078 1.985 0.547 0.680 1.000 0.800 CB 0.997 Z: 7 6.797 2.187 0.330 0.755 0.833 0.833 CB 0.912 7 residues pruned to eliminate duplicates 6 1.806 1.756 0.392 0.226 0.800 0.600 CB 0.569 ? 6 1.428 2.091 0.237 0.339 0.600 0.400 CB 0.490 ? Z: 7 6.128 1.726 0.413 0.321 0.833 0.500 CB 1.500 7 residues pruned to eliminate duplicates Z: 6 5.544 1.942 0.046 0.279 1.000 0.400 N 1.568 6 residues pruned to eliminate duplicates Z: 11 10.852 2.196 0.323 0.398 1.000 0.500 CB 1.316 11 residues pruned to eliminate duplicates Z: 6 4.448 1.878 0.437 0.361 0.800 0.200 CB 1.070 Z: 6 12.702 2.085 0.649 0.478 1.000 1.000 CB 1.688 5 residues pruned to eliminate duplicates Z: 7 4.913 1.594 0.570 0.480 1.000 0.500 CA 0.818 Z: 6 8.208 1.929 0.814 0.348 1.000 0.400 CB 1.238 Z: 7 5.879 2.023 0.349 0.501 1.000 0.667 CB 0.878 13 residues pruned to eliminate duplicates Z: 18 10.724 2.195 0.394 0.418 0.706 0.471 CB 1.312 34 residues pruned to eliminate duplicates Z: 15 13.801 1.903 0.584 0.667 0.857 0.571 CB 1.224 23 residues pruned to eliminate duplicates Z: 7 7.969 1.742 0.557 0.543 0.833 0.667 N 1.380 7 residues pruned to eliminate duplicates Z: 26 16.553 2.115 0.414 0.412 0.800 0.560 CB 1.518 26 residues pruned to eliminate duplicates Z: 20 12.629 2.358 0.136 0.403 0.789 0.632 CB 1.517 20 residues pruned to eliminate duplicates Z: 22 14.488 2.163 0.536 0.406 0.762 0.524 CB 1.378 22 residues pruned to eliminate duplicates Z: 16 11.838 2.142 0.493 0.543 0.733 0.533 CB 1.249 16 residues pruned to eliminate duplicates Z: 6 4.427 2.425 -0.062 0.599 0.800 0.200 CB 0.990 6 residues pruned to eliminate duplicates Z: 9 10.600 2.087 0.780 0.619 0.750 0.125 N 1.202 9 residues pruned to eliminate duplicates Z: 18 20.901 2.133 0.630 0.694 1.000 0.588 CB 1.221 18 residues pruned to eliminate duplicates Z: 21 13.441 2.322 0.454 0.487 0.800 0.500 CB 1.128 21 residues pruned to eliminate duplicates Z: 27 17.341 2.216 0.382 0.580 0.846 0.500 CB 1.215 27 residues pruned to eliminate duplicates Z: 14 13.069 2.029 0.436 0.614 1.000 0.538 CB 1.117 14 residues pruned to eliminate duplicates Z: 13 14.539 2.118 0.723 0.720 0.833 0.583 CB 1.131 13 residues pruned to eliminate duplicates Z: 23 16.478 2.264 0.370 0.545 0.864 0.682 CB 1.255 23 residues pruned to eliminate duplicates Z: 25 21.167 2.215 0.510 0.639 0.917 0.792 CB 1.237 25 residues pruned to eliminate duplicates Z: 13 18.246 1.974 0.777 0.751 1.000 0.667 CB 1.201 13 residues pruned to eliminate duplicates Z: 19 10.847 2.173 0.536 0.598 0.722 0.500 CB 0.966 19 residues pruned to eliminate duplicates Z: 13 16.655 2.216 0.604 0.789 0.917 0.667 CB 1.145 13 residues pruned to eliminate duplicates Z: 7 3.171 1.406 0.102 0.717 0.833 0.500 CB 0.824 Z: 6 4.761 1.470 0.781 0.579 0.800 0.200 N 0.942 6 residues pruned to eliminate duplicates Z: 12 12.630 2.089 0.243 0.775 0.909 0.818 CB 1.265 8 residues pruned to eliminate duplicates Z: 16 11.049 1.828 0.184 0.579 0.867 0.667 CB 1.409 12 residues pruned to eliminate duplicates Z: 9 14.651 2.161 0.258 0.853 1.000 0.750 CB 1.408 9 residues pruned to eliminate duplicates Z: 13 11.033 2.049 0.234 0.579 0.917 0.500 CB 1.273 13 residues pruned to eliminate duplicates Z: 11 12.435 2.096 0.280 0.725 0.900 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 14 9.552 2.049 0.269 0.596 0.769 0.538 CB 1.208 14 residues pruned to eliminate duplicates Z: 9 14.890 2.194 0.563 0.791 1.000 0.750 CB 1.189 10 residues pruned to eliminate duplicates Z: 9 13.969 2.175 0.385 0.801 1.000 0.750 CB 1.260 9 residues pruned to eliminate duplicates Z: 18 8.606 1.914 0.180 0.494 0.765 0.412 N 1.216 18 residues pruned to eliminate duplicates Z: 12 13.563 1.990 0.647 0.729 0.909 0.636 CB 1.116 10 residues pruned to eliminate duplicates Z: 11 15.747 1.918 0.585 0.811 1.000 0.700 CB 1.249 11 residues pruned to eliminate duplicates Z: 9 16.498 2.001 0.707 0.819 1.000 0.375 CB 1.294 16 residues pruned to eliminate duplicates Z: 13 6.012 1.677 0.638 0.285 0.750 0.250 N 1.074 13 residues pruned to eliminate duplicates Z: 14 11.196 2.150 0.325 0.628 0.846 0.385 CB 1.142 14 residues pruned to eliminate duplicates Z: 13 9.362 2.211 0.212 0.650 0.667 0.333 CB 1.315 13 residues pruned to eliminate duplicates Z: 16 9.345 2.010 0.274 0.528 0.800 0.133 CB 1.145 16 residues pruned to eliminate duplicates Z: 8 12.636 2.182 0.466 0.676 1.000 0.429 CB 1.270 8 residues pruned to eliminate duplicates Z: 8 5.832 2.381 0.639 0.637 0.571 0.143 CB 0.870 8 residues pruned to eliminate duplicates Z: 12 13.722 2.270 0.761 0.679 0.818 0.273 CB 1.073 12 residues pruned to eliminate duplicates Z: 10 6.477 2.319 0.516 0.619 0.556 0.333 CB 0.988 10 residues pruned to eliminate duplicates Z: 9 6.138 2.434 0.729 0.522 0.375 0.375 CB 1.346 9 residues pruned to eliminate duplicates Z: 11 10.080 2.174 0.611 0.553 0.800 0.500 CB 1.080 11 residues pruned to eliminate duplicates Z: 11 9.876 2.256 0.764 0.542 0.800 0.500 CB 0.942 11 residues pruned to eliminate duplicates Z: 13 9.323 2.004 0.578 0.535 0.833 0.250 CB 0.987 13 residues pruned to eliminate duplicates Z: 16 10.758 2.209 0.464 0.491 0.867 0.467 CB 1.000 17 residues pruned to eliminate duplicates Z: 8 9.381 2.136 0.350 0.823 1.000 0.714 CB 0.929 8 residues pruned to eliminate duplicates Z: 6 5.890 2.285 -0.157 0.679 0.800 0.600 CB 1.449 6 residues pruned to eliminate duplicates Z: 7 10.338 2.230 0.437 0.752 1.000 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 9 7.980 2.168 0.206 0.735 1.000 0.875 CB 0.874 9 residues pruned to eliminate duplicates Z: 7 9.832 2.239 0.201 0.697 1.000 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 8 13.909 2.190 0.839 0.602 0.857 0.429 CB 1.382 8 residues pruned to eliminate duplicates Z: 8 16.455 2.139 0.676 0.754 0.857 0.857 CB 1.614 8 residues pruned to eliminate duplicates Z: 10 19.690 2.071 0.770 0.811 1.000 0.778 CB 1.366 9 residues pruned to eliminate duplicates Z: 10 17.359 2.089 0.723 0.845 1.000 0.778 CB 1.195 10 residues pruned to eliminate duplicates Z: 10 12.999 2.093 0.543 0.744 0.889 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 23 20.619 2.282 0.500 0.527 0.818 0.591 CB 1.529 23 residues pruned to eliminate duplicates Z: 26 22.744 2.205 0.464 0.550 0.920 0.600 CB 1.459 26 residues pruned to eliminate duplicates Z: 6 9.081 1.726 0.940 0.548 0.800 0.600 CB 1.447 6 residues pruned to eliminate duplicates Z: 24 23.200 2.323 0.360 0.653 0.913 0.696 CB 1.454 24 residues pruned to eliminate duplicates Z: 27 19.467 2.166 0.289 0.582 0.846 0.577 CB 1.494 27 residues pruned to eliminate duplicates Z: 21 31.852 2.321 0.525 0.610 1.000 0.750 CB 1.813 21 residues pruned to eliminate duplicates Z: 7 7.638 1.985 0.498 0.537 1.000 0.500 CB 1.012 7 residues pruned to eliminate duplicates Z: 20 22.666 2.368 0.337 0.611 0.895 0.632 CB 1.653 20 residues pruned to eliminate duplicates Z: 22 23.154 2.394 0.502 0.537 0.762 0.476 CB 1.778 22 residues pruned to eliminate duplicates Z: 26 18.461 2.233 0.092 0.552 0.920 0.800 CB 1.565 26 residues pruned to eliminate duplicates Z: 21 25.255 2.286 0.461 0.599 0.950 0.750 CB 1.620 21 residues pruned to eliminate duplicates Z: 11 17.057 2.095 0.393 0.851 0.900 0.800 CB 1.520 11 residues pruned to eliminate duplicates Z: 11 15.999 2.084 0.523 0.759 0.900 0.800 N 1.407 11 residues pruned to eliminate duplicates Z: 15 19.976 2.060 0.474 0.761 1.000 0.643 N 1.395 15 residues pruned to eliminate duplicates Z: 14 11.576 2.043 0.205 0.596 0.846 0.615 N 1.406 14 residues pruned to eliminate duplicates Z: 21 22.728 2.395 0.352 0.497 0.900 0.700 CB 1.748 21 residues pruned to eliminate duplicates Z: 25 22.990 2.295 0.229 0.586 0.917 0.625 CB 1.671 25 residues pruned to eliminate duplicates Z: 28 19.783 2.221 0.253 0.536 0.889 0.519 CB 1.486 28 residues pruned to eliminate duplicates Z: 12 25.245 2.250 0.588 0.872 1.000 0.727 CB 1.552 12 residues pruned to eliminate duplicates Z: 26 14.634 2.185 0.118 0.386 0.880 0.600 CB 1.537 26 residues pruned to eliminate duplicates Z: 8 7.952 1.873 0.210 0.816 0.857 0.857 CB 1.175 8 residues pruned to eliminate duplicates Z: 15 11.345 1.956 0.402 0.506 0.929 0.714 CB 1.183 15 residues pruned to eliminate duplicates Z: 14 9.642 1.923 0.268 0.496 0.846 0.769 CB 1.302 11 residues pruned to eliminate duplicates Z: 9 9.786 1.917 0.506 0.727 1.000 0.750 CB 0.976 25 residues pruned to eliminate duplicates Z: 7 16.484 2.237 0.526 0.662 1.000 0.833 CB 1.696 9 residues pruned to eliminate duplicates Z: 8 12.283 1.984 0.626 0.583 0.857 0.714 N 1.551 9 residues pruned to eliminate duplicates Z: 9 11.002 1.792 0.772 0.615 0.875 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 12 7.562 1.857 0.667 0.432 0.727 0.545 CB 1.087 12 residues pruned to eliminate duplicates Z: 15 12.018 1.903 0.559 0.411 0.929 0.214 CB 1.280 9 residues pruned to eliminate duplicates Z: 7 5.611 1.850 0.720 0.733 0.667 0.500 N 0.876 7 residues pruned to eliminate duplicates Z: 12 11.158 1.831 0.396 0.539 1.000 0.545 CB 1.267 12 residues pruned to eliminate duplicates Z: 10 10.110 1.948 0.522 0.543 0.889 0.556 CB 1.226 10 residues pruned to eliminate duplicates 212 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 8 E: 8 F: 8 G: 16 H: 6 I: 9 J: 6 K: 11 L: 28 M: 7 N: 10 O: 26 P: 29 Q: 11 R: 11 CC for partial structure against native data = 13.85 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.611, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.717, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.670, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.658, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.654, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3405 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 613 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.154 2.182 0.437 0.885 0.875 0.875 CB 1.224 B: 11 11.325 1.932 0.202 0.831 0.900 0.400 CB 1.287 7 residues pruned to eliminate duplicates C: 8 15.354 2.378 0.623 0.895 1.000 0.714 CB 1.077 13 residues pruned to eliminate duplicates D: 17 15.296 2.116 0.330 0.761 0.875 0.625 CB 1.232 E: 8 10.981 2.308 0.372 0.770 1.000 0.429 CB 1.032 8 residues pruned to eliminate duplicates F: 14 5.761 1.852 -0.102 0.482 0.846 0.615 CB 1.156 G: 7 12.916 2.123 0.860 0.790 1.000 0.333 CB 1.035 H: 6 5.663 2.252 -0.214 0.861 1.000 1.000 CB 1.052 6 residues pruned to eliminate duplicates I: 10 4.627 1.744 0.292 0.246 0.778 0.444 CB 1.179 J: 6 2.862 2.024 -0.326 0.374 1.000 0.400 CB 1.074 6 residues pruned to eliminate duplicates K: 11 15.046 2.237 0.422 0.495 0.900 0.600 CB 1.671 L: 14 12.215 2.009 0.531 0.743 1.000 0.615 CB 0.886 M: 16 17.515 2.060 0.418 0.810 1.000 0.800 CB 1.182 14 residues pruned to eliminate duplicates N: 8 9.364 2.190 0.423 0.434 0.857 0.714 CB 1.418 O: 6 7.715 2.072 0.303 0.376 1.000 0.800 CB 1.459 P: 7 4.655 2.141 -0.051 0.468 1.000 0.333 CB 0.966 Q: 11 12.477 2.206 0.273 0.840 1.000 0.600 CB 1.049 8 residues pruned to eliminate duplicates R: 8 6.653 2.141 0.077 0.344 0.714 0.429 CB 1.810 S: 9 14.664 2.198 0.492 0.662 0.875 0.500 CB 1.555 T: 15 11.435 1.889 0.274 0.833 1.000 0.929 CB 0.952 15 residues pruned to eliminate duplicates U: 12 5.225 2.376 -0.256 0.246 0.818 0.545 CB 1.459 12 residues pruned to eliminate duplicates V: 11 12.329 2.252 0.370 0.508 0.800 0.600 CB 1.566 W: 9 8.268 2.098 0.384 0.524 0.750 0.625 CB 1.312 X: 6 5.820 1.893 0.336 0.751 1.000 0.800 CB 0.822 Y: 14 29.366 2.304 0.780 0.837 0.923 0.615 CB 1.610 17 residues pruned to eliminate duplicates Z: 14 5.482 1.676 0.393 0.379 0.769 0.385 CB 0.963 Z: 7 8.787 1.982 0.596 0.520 0.833 0.667 CA 1.335 7 residues pruned to eliminate duplicates Z: 6 6.829 1.852 0.614 0.656 0.800 0.800 CB 1.105 Z: 8 10.868 2.161 0.436 0.819 1.000 1.000 CB 1.003 8 residues pruned to eliminate duplicates Z: 7 3.625 1.566 0.397 0.210 1.000 0.333 CB 0.953 Z: 9 4.797 2.060 0.159 0.321 0.625 0.500 CB 1.385 9 residues pruned to eliminate duplicates Z: 15 12.980 1.928 0.162 0.730 1.000 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 20 6.091 1.960 0.423 0.306 0.684 0.421 CB 0.909 8 residues pruned to eliminate duplicates Z: 8 4.749 1.918 0.101 0.795 1.000 0.714 CB 0.656 Z: 10 10.573 1.970 0.713 0.446 0.778 0.667 CA 1.420 9 residues pruned to eliminate duplicates Z: 7 6.872 1.920 0.148 0.841 1.000 0.667 CB 0.948 Z: 7 8.099 1.587 0.496 0.684 0.833 0.833 CB 1.412 Z: 9 5.243 1.889 0.253 0.383 0.625 0.375 CB 1.419 6 residues pruned to eliminate duplicates Z: 6 2.869 1.266 0.296 0.653 0.800 0.400 C 0.848 Z: 11 8.743 2.172 0.088 0.749 1.000 0.700 CB 0.936 9 residues pruned to eliminate duplicates Z: 12 9.424 1.970 0.293 0.488 0.909 0.545 CB 1.243 14 residues pruned to eliminate duplicates Z: 15 22.248 2.205 0.637 0.809 1.000 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 8 7.523 2.195 0.125 0.549 0.857 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 11 3.710 1.741 0.821 0.292 0.600 0.300 CB 0.779 Z: 16 5.111 1.913 0.350 0.311 0.667 0.467 CB 0.945 Z: 6 5.868 1.831 0.285 0.778 1.000 0.600 CB 0.873 8 residues pruned to eliminate duplicates Z: 10 4.245 1.715 0.304 0.397 0.778 0.333 CB 0.906 12 residues pruned to eliminate duplicates Z: 13 17.032 2.113 0.378 0.835 0.917 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 14 15.470 2.095 0.261 0.817 1.000 0.692 CB 1.234 14 residues pruned to eliminate duplicates Z: 13 10.624 2.096 0.590 0.493 0.833 0.583 CB 1.112 7 residues pruned to eliminate duplicates Z: 7 3.174 2.157 0.040 0.119 0.667 0.667 CB 1.400 Z: 10 5.284 1.726 0.759 0.809 0.889 0.444 CB 0.498 Z: 9 6.724 1.717 0.142 0.808 1.000 0.875 CB 0.926 Z: 7 4.399 1.332 0.760 0.635 0.833 0.500 CB 0.810 Z: 13 6.903 1.631 0.590 0.413 0.750 0.417 CB 1.122 Z: 7 12.310 2.207 0.333 0.742 1.000 0.500 CB 1.374 Z: 15 13.274 1.857 0.741 0.822 0.857 0.714 CB 0.969 15 residues pruned to eliminate duplicates Z: 6 5.997 1.885 0.435 0.720 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 7 3.144 1.842 0.882 0.309 0.833 0.500 CB 0.549 Z: 8 5.833 1.902 0.575 0.304 0.714 0.714 CB 1.282 Z: 7 6.157 1.868 0.528 0.512 0.833 0.333 CB 1.044 Z: 7 15.609 2.101 0.777 0.748 1.000 0.833 CB 1.367 Z: 21 10.707 2.260 0.054 0.445 0.850 0.450 CB 1.251 21 residues pruned to eliminate duplicates Z: 15 12.610 1.909 0.740 0.741 0.857 0.429 CB 0.954 15 residues pruned to eliminate duplicates Z: 8 5.971 1.699 0.290 0.617 0.857 0.571 CB 1.075 Z: 9 3.010 1.874 -0.063 0.262 0.625 0.375 O 1.273 Z: 14 10.906 1.755 0.439 0.806 1.000 0.769 CB 0.917 Z: 6 2.287 1.442 0.486 0.437 0.800 0.400 CB 0.637 Z: 6 5.918 2.018 0.130 0.737 0.800 0.600 CB 1.173 6 residues pruned to eliminate duplicates Z: 11 6.376 1.565 0.761 0.531 0.800 0.600 N 0.887 10 residues pruned to eliminate duplicates Z: 17 5.931 1.782 0.306 0.267 0.750 0.250 CB 1.107 Z: 8 5.209 1.862 0.152 0.812 0.857 0.857 CB 0.816 8 residues pruned to eliminate duplicates Z: 14 13.124 2.152 0.229 0.696 1.000 0.769 CB 1.150 14 residues pruned to eliminate duplicates Z: 6 4.376 1.931 0.311 0.585 0.800 0.600 CB 0.890 Z: 9 5.468 1.957 0.502 0.278 0.625 0.500 CB 1.353 Z: 6 5.213 1.876 0.408 0.295 1.000 0.400 CB 1.110 5 residues pruned to eliminate duplicates Z: 9 4.792 1.989 0.030 0.402 0.875 0.375 CB 1.048 8 residues pruned to eliminate duplicates Z: 12 7.421 1.659 0.322 0.534 0.909 0.545 CB 1.086 12 residues pruned to eliminate duplicates Z: 6 2.487 1.208 0.645 0.296 0.800 0.600 O 0.879 Z: 7 5.603 1.822 0.140 0.614 0.833 0.500 CB 1.187 Z: 10 6.898 1.750 0.771 0.267 0.778 0.556 CB 1.243 Z: 9 6.495 1.924 0.202 0.507 0.875 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 8 10.311 1.902 0.025 0.909 1.000 0.857 CB 1.419 Z: 6 2.030 1.124 0.276 0.498 0.800 0.800 N 0.793 Z: 7 6.707 1.888 0.116 0.559 0.833 0.500 CB 1.472 6 residues pruned to eliminate duplicates Z: 8 4.247 1.429 0.567 0.377 0.857 0.429 CB 0.953 Z: 7 5.588 1.660 0.604 0.409 0.833 0.500 N 1.130 Z: 6 4.582 1.707 1.225 0.386 0.800 0.400 CB 0.761 Z: 10 6.398 1.860 0.488 0.392 0.889 0.667 N 0.972 10 residues pruned to eliminate duplicates Z: 7 9.396 1.950 0.206 0.456 1.000 0.500 O 1.706 Z: 12 4.142 1.632 0.298 0.348 0.636 0.364 CB 1.092 Z: 6 5.263 1.925 0.958 0.340 0.600 0.600 CB 1.239 Z: 10 3.895 1.608 0.110 0.375 0.889 0.556 CB 0.935 6 residues pruned to eliminate duplicates Z: 10 6.238 1.847 0.298 0.491 0.889 0.556 CB 0.984 10 residues pruned to eliminate duplicates Z: 6 2.743 1.318 0.461 0.452 0.600 0.400 O 1.115 Z: 6 3.540 1.320 0.364 0.765 0.800 0.400 CB 0.869 Z: 6 2.513 1.471 -0.010 0.441 1.000 0.800 C 0.820 Z: 9 2.068 1.375 0.349 0.312 0.625 0.375 CB 0.777 Z: 9 4.157 1.356 0.148 0.527 0.875 0.500 N 1.050 Z: 7 9.064 1.720 0.316 0.723 0.833 0.500 CB 1.605 6 residues pruned to eliminate duplicates Z: 6 4.812 1.736 0.192 0.466 1.000 0.600 O 1.076 3 residues pruned to eliminate duplicates Z: 8 5.228 1.745 0.797 0.293 0.571 0.286 CB 1.390 Z: 7 5.280 1.931 0.379 0.571 0.667 0.667 CB 1.134 Z: 9 5.824 1.480 0.702 0.209 0.875 0.500 CB 1.318 7 1.601 1.301 0.412 0.128 0.667 0.500 CB 0.850 ? Z: 6 2.436 1.434 -0.068 0.400 0.800 0.400 N 1.132 6 residues pruned to eliminate duplicates Z: 20 8.809 2.156 0.369 0.377 0.632 0.474 CB 1.236 20 residues pruned to eliminate duplicates Z: 6 3.573 1.083 0.724 0.782 1.000 0.600 CB 0.668 Z: 6 4.297 1.500 0.784 0.297 0.800 0.600 CB 1.127 6 residues pruned to eliminate duplicates Z: 6 3.201 1.128 0.599 0.545 1.000 0.800 CA 0.759 Z: 10 7.129 1.856 0.266 0.478 0.778 0.222 N 1.329 8 1.981 1.810 -0.169 0.334 0.714 0.429 CB 0.837 ? Z: 14 11.879 1.913 0.200 0.698 0.923 0.538 CB 1.298 11 residues pruned to eliminate duplicates Z: 6 6.707 2.020 0.241 0.708 0.800 0.800 CB 1.238 7 residues pruned to eliminate duplicates Z: 6 3.736 1.327 0.432 0.446 1.000 0.400 CB 0.930 Z: 18 13.655 2.204 0.345 0.353 0.824 0.353 CB 1.591 6 residues pruned to eliminate duplicates Z: 8 12.783 1.978 0.332 0.665 1.000 0.857 CB 1.573 8 residues pruned to eliminate duplicates Z: 8 3.291 1.631 0.382 0.340 0.714 0.429 N 0.920 Z: 9 4.077 1.548 0.226 0.518 0.750 0.625 CB 0.995 Z: 6 3.855 1.996 -0.061 0.362 0.800 0.400 CB 1.334 Z: 10 5.119 1.809 0.056 0.483 0.889 0.444 CB 1.022 10 residues pruned to eliminate duplicates Z: 8 3.165 1.895 -0.040 0.234 0.714 0.286 CB 1.255 8 1.065 1.437 -0.260 0.150 0.571 0.286 N 1.020 ? Z: 7 6.499 1.751 0.412 0.710 1.000 0.667 CB 0.887 6 1.934 1.580 0.329 0.304 0.600 0.400 N 0.854 ? Z: 7 3.360 1.403 0.322 0.495 0.667 0.667 O 1.115 Z: 11 4.707 1.688 0.368 0.367 0.900 0.600 CB 0.826 11 residues pruned to eliminate duplicates Z: 11 5.686 1.830 0.152 0.304 0.800 0.400 N 1.325 8 residues pruned to eliminate duplicates Z: 14 5.871 1.822 -0.032 0.355 0.692 0.385 O 1.558 10 residues pruned to eliminate duplicates Z: 12 13.326 2.135 0.678 0.856 0.818 0.727 CB 1.011 12 residues pruned to eliminate duplicates Z: 10 7.423 1.811 0.533 0.253 0.778 0.333 N 1.521 Using tripeptides from previous cycle as seeds Z: 6 8.117 1.571 0.522 0.833 1.000 1.000 O 1.139 Z: 6 5.561 1.526 0.439 0.432 1.000 0.800 O 1.215 6 residues pruned to eliminate duplicates Z: 15 9.834 1.939 0.044 0.491 0.857 0.643 CB 1.529 25 residues pruned to eliminate duplicates Z: 8 5.390 1.641 0.056 0.741 0.857 0.714 N 1.105 Z: 9 10.839 1.794 0.257 0.758 0.875 0.500 CB 1.544 8 residues pruned to eliminate duplicates Z: 8 7.612 1.782 -0.041 0.753 0.857 0.714 N 1.567 8 residues pruned to eliminate duplicates Z: 6 15.608 1.912 0.782 0.847 1.000 0.800 CB 1.522 6 residues pruned to eliminate duplicates Z: 6 14.553 1.954 0.604 0.825 1.000 0.600 CA 1.568 6 residues pruned to eliminate duplicates Z: 9 7.766 1.917 0.173 0.676 0.625 0.625 O 1.661 9 residues pruned to eliminate duplicates Z: 6 7.535 1.945 0.004 0.740 1.000 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 7 6.167 1.741 0.481 0.557 1.000 0.667 CB 0.924 7 residues pruned to eliminate duplicates Z: 7 8.146 2.057 0.480 0.802 1.000 0.500 CB 0.839 7 residues pruned to eliminate duplicates Z: 7 4.525 1.907 0.215 0.379 1.000 0.500 CB 0.907 7 residues pruned to eliminate duplicates Z: 12 8.568 1.986 0.055 0.475 1.000 0.545 CB 1.264 12 residues pruned to eliminate duplicates Z: 12 8.259 2.003 0.096 0.462 0.909 0.545 CB 1.298 12 residues pruned to eliminate duplicates Z: 12 8.470 2.036 0.164 0.443 0.909 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 12 10.155 2.005 0.143 0.465 1.000 0.455 CB 1.386 13 residues pruned to eliminate duplicates Z: 6 4.371 1.966 0.536 0.267 0.800 0.600 N 1.055 Z: 8 15.191 1.928 0.927 0.575 1.000 0.714 CB 1.438 12 residues pruned to eliminate duplicates Z: 10 12.262 2.436 -0.090 0.603 1.000 0.889 CB 1.671 10 residues pruned to eliminate duplicates Z: 12 8.161 2.319 0.091 0.323 0.727 0.455 N 1.625 12 residues pruned to eliminate duplicates Z: 8 11.781 2.679 -0.106 0.490 1.000 0.714 CB 1.877 8 residues pruned to eliminate duplicates Z: 10 11.434 2.535 0.257 0.430 0.778 0.444 CB 1.654 30 residues pruned to eliminate duplicates Z: 8 8.220 2.568 -0.017 0.334 0.857 0.571 N 1.722 8 residues pruned to eliminate duplicates Z: 17 10.811 2.176 0.253 0.327 0.812 0.438 CB 1.476 27 residues pruned to eliminate duplicates Z: 18 24.177 2.248 0.365 0.755 1.000 0.765 CB 1.523 39 residues pruned to eliminate duplicates Z: 19 11.282 2.230 0.108 0.340 0.833 0.611 CB 1.537 19 residues pruned to eliminate duplicates Z: 18 11.217 2.115 0.363 0.330 0.882 0.294 CB 1.289 18 residues pruned to eliminate duplicates Z: 14 22.368 2.255 0.461 0.813 0.923 0.538 CB 1.554 14 residues pruned to eliminate duplicates Z: 23 15.943 2.305 0.366 0.508 0.818 0.500 CB 1.309 23 residues pruned to eliminate duplicates Z: 16 14.914 1.948 0.763 0.621 0.800 0.467 CB 1.250 16 residues pruned to eliminate duplicates Z: 11 13.710 2.259 0.842 0.518 0.800 0.600 CB 1.280 11 residues pruned to eliminate duplicates Z: 18 8.324 2.345 0.270 0.375 0.588 0.294 CB 1.316 18 residues pruned to eliminate duplicates Z: 17 14.538 2.203 0.564 0.565 0.875 0.562 CB 1.133 17 residues pruned to eliminate duplicates Z: 8 14.858 2.317 0.413 0.831 0.857 0.714 CB 1.503 8 residues pruned to eliminate duplicates Z: 12 11.703 2.225 0.763 0.711 0.636 0.545 CB 1.167 12 residues pruned to eliminate duplicates Z: 12 21.931 2.343 0.623 0.817 0.909 0.818 CB 1.452 13 residues pruned to eliminate duplicates Z: 8 14.267 2.266 0.539 0.847 1.000 1.000 CB 1.148 8 residues pruned to eliminate duplicates Z: 11 18.634 2.315 0.772 0.862 1.000 0.700 CB 1.055 11 residues pruned to eliminate duplicates Z: 9 18.515 2.216 1.060 0.910 1.000 0.875 CB 1.017 9 residues pruned to eliminate duplicates Z: 15 9.834 1.887 0.395 0.501 0.857 0.357 CB 1.165 8 residues pruned to eliminate duplicates Z: 8 13.564 2.257 0.353 0.824 1.000 0.714 CB 1.267 10 residues pruned to eliminate duplicates Z: 9 12.382 2.167 0.549 0.811 1.000 0.750 CB 0.995 8 residues pruned to eliminate duplicates Z: 7 10.463 2.088 0.722 0.797 0.833 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 7 12.872 1.905 0.808 0.770 1.000 0.333 CB 1.201 6 residues pruned to eliminate duplicates Z: 9 12.837 2.033 0.676 0.805 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 13.554 1.963 0.654 0.731 1.000 0.375 CB 1.199 9 residues pruned to eliminate duplicates Z: 8 3.654 1.612 0.214 0.342 0.857 0.286 CB 0.978 14 residues pruned to eliminate duplicates Z: 9 3.949 1.757 -0.308 0.555 1.000 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 14 13.622 2.140 0.504 0.682 0.923 0.615 CB 1.075 14 residues pruned to eliminate duplicates Z: 10 2.754 1.726 0.184 0.350 0.667 0.111 N 0.793 10 residues pruned to eliminate duplicates Z: 11 12.899 2.347 0.380 0.735 0.900 0.600 CB 1.133 11 residues pruned to eliminate duplicates Z: 15 10.405 2.171 0.398 0.570 0.786 0.500 CB 1.090 15 residues pruned to eliminate duplicates Z: 9 10.222 2.462 0.431 0.634 0.875 0.625 CB 1.034 9 residues pruned to eliminate duplicates Z: 13 12.358 2.305 0.184 0.582 0.833 0.500 CB 1.450 13 residues pruned to eliminate duplicates Z: 22 10.565 2.044 0.327 0.527 0.714 0.333 CB 1.159 14 residues pruned to eliminate duplicates Z: 12 17.085 2.301 0.381 0.791 1.000 0.455 CB 1.256 12 residues pruned to eliminate duplicates Z: 9 13.076 2.224 0.589 0.626 1.000 0.625 CB 1.162 9 residues pruned to eliminate duplicates Z: 15 10.014 2.193 0.515 0.542 0.714 0.500 CB 1.083 15 residues pruned to eliminate duplicates Z: 6 2.123 1.766 -0.018 0.261 0.800 0.200 N 0.899 Z: 8 7.232 2.127 0.652 0.654 0.857 0.429 CB 0.787 13 residues pruned to eliminate duplicates Z: 6 5.689 1.912 0.536 0.802 1.000 0.600 CB 0.665 6 residues pruned to eliminate duplicates Z: 7 7.356 2.020 0.647 0.467 0.667 0.500 CB 1.400 7 residues pruned to eliminate duplicates Z: 13 7.558 1.856 0.408 0.511 0.750 0.500 CB 1.101 12 residues pruned to eliminate duplicates Z: 9 16.997 2.203 0.531 0.829 1.000 0.875 CB 1.341 10 residues pruned to eliminate duplicates Z: 9 19.738 2.187 0.783 0.797 1.000 0.750 CB 1.380 9 residues pruned to eliminate duplicates Z: 10 15.513 1.977 0.572 0.759 1.000 0.556 CB 1.322 10 residues pruned to eliminate duplicates Z: 8 8.756 2.010 0.423 0.472 0.714 0.429 CB 1.666 8 residues pruned to eliminate duplicates Z: 8 20.513 2.190 0.774 0.746 1.000 0.714 CB 1.602 8 residues pruned to eliminate duplicates Z: 9 14.138 2.126 0.695 0.699 1.000 0.625 CB 1.156 8 residues pruned to eliminate duplicates Z: 6 6.343 1.715 0.614 0.488 1.000 0.800 N 1.037 Z: 6 14.464 2.240 0.590 0.475 1.000 0.800 CB 1.863 Z: 7 7.612 1.912 0.178 0.423 1.000 1.000 CB 1.495 7 residues pruned to eliminate duplicates Z: 23 16.675 2.189 0.220 0.535 0.864 0.727 CB 1.489 45 residues pruned to eliminate duplicates Z: 15 18.123 2.326 0.066 0.747 1.000 0.857 CB 1.567 15 residues pruned to eliminate duplicates Z: 18 14.137 2.198 0.204 0.529 0.882 0.471 CB 1.426 18 residues pruned to eliminate duplicates Z: 25 23.163 2.240 0.233 0.672 1.000 0.625 CB 1.461 27 residues pruned to eliminate duplicates Z: 15 16.651 2.052 0.226 0.795 1.000 0.857 CB 1.365 13 residues pruned to eliminate duplicates Z: 16 19.427 2.114 0.268 0.838 1.000 0.800 CB 1.398 16 residues pruned to eliminate duplicates Z: 15 11.756 2.010 0.143 0.722 1.000 0.643 CB 1.119 15 residues pruned to eliminate duplicates Z: 11 10.759 1.989 0.420 0.564 0.900 0.500 CB 1.258 11 residues pruned to eliminate duplicates Z: 13 9.913 1.997 0.354 0.502 0.833 0.417 CB 1.268 13 residues pruned to eliminate duplicates Z: 19 12.491 2.228 0.146 0.575 0.778 0.444 CB 1.379 21 residues pruned to eliminate duplicates Z: 14 14.966 2.113 0.153 0.809 0.923 0.846 CB 1.410 14 residues pruned to eliminate duplicates Z: 11 10.740 1.948 0.466 0.582 0.900 0.700 CB 1.221 8 residues pruned to eliminate duplicates Z: 16 15.647 2.083 0.226 0.740 0.933 0.733 CB 1.367 16 residues pruned to eliminate duplicates Z: 13 5.831 1.901 0.661 0.548 0.833 0.583 CB 0.611 13 residues pruned to eliminate duplicates Z: 15 16.570 2.031 0.118 0.834 1.000 0.714 CB 1.462 15 residues pruned to eliminate duplicates Z: 23 13.032 2.151 0.412 0.402 0.727 0.500 CB 1.394 23 residues pruned to eliminate duplicates Z: 13 10.632 1.962 0.393 0.630 0.833 0.417 CB 1.193 13 residues pruned to eliminate duplicates Z: 10 3.412 1.745 0.146 0.363 0.667 0.444 CB 0.989 10 residues pruned to eliminate duplicates Z: 8 5.673 1.918 0.232 0.404 0.714 0.143 CB 1.404 9 residues pruned to eliminate duplicates Z: 10 9.120 1.748 0.448 0.599 1.000 0.444 CB 1.092 26 residues pruned to eliminate duplicates Z: 8 12.594 1.902 0.846 0.655 0.857 0.429 CB 1.369 10 residues pruned to eliminate duplicates Z: 9 11.550 1.881 0.331 0.676 1.000 0.875 CB 1.387 8 residues pruned to eliminate duplicates Z: 9 13.087 1.842 0.723 0.713 1.000 0.625 N 1.202 10 residues pruned to eliminate duplicates Z: 9 12.812 1.890 0.595 0.677 1.000 0.625 CB 1.277 9 residues pruned to eliminate duplicates Z: 14 10.326 1.803 0.587 0.442 0.846 0.231 CB 1.255 10 residues pruned to eliminate duplicates Z: 9 9.865 1.867 0.642 0.669 1.000 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 10 7.962 1.888 0.468 0.238 0.889 0.000 CB 1.459 10 residues pruned to eliminate duplicates Z: 8 4.028 1.864 0.268 0.304 0.714 0.571 N 1.122 191 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 9 F: 6 G: 15 H: 9 I: 7 J: 12 K: 24 L: 15 M: 17 N: 9 O: 27 P: 9 Q: 6 CC for partial structure against native data = 13.05 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.623, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.713, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.727, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.708, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.695, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.677, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.661, Connect. = 0.722 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.47 - 4.33 - 3.77 - 3.42 - 3.17 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.680 0.698 0.688 0.650 0.631 0.570 0.528 0.505 0.484 0.458 0.856 0.847 0.842 0.795 0.775 0.715 0.657 0.634 0.611 0.571 N 4563 4527 4574 4557 4576 4557 4511 4780 4326 4423 Estimated mean FOM = 0.590 Pseudo-free CC = 61.96 % Best trace (cycle 4 with CC 23.36%) was saved as ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 37.5 - FFTs and peak-searches 73.3 - Sphere of influence 3.3 - Rest of density modification 0.0 - Alpha-helix search 6218.8 - Tripeptide search 17327.1 - Chain tracing 0.0 - NCS analysis 182.8 - B-value refinement for trace 1.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 06:07:53 Total time: 23845.45 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 400.81 Used memory is bytes: 54857320