++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:13:29 on 15 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: ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.ins Phases from ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.phi Native data from ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.hkl Listing output to ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.lst Phases output to ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.phs Poly-Ala trace output to ./2gfg-2.1-parrot-noncs/2gfg-2.1-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 34827 Reflections read from file ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.phi 34827 Reflections read from file ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.hkl 34827 Unique data, highest resolution = 2.120 Angstroms Anisotropic scaling: intensities multiplied by -0.000465h^2 -0.000132k^2 +0.000057l^2 +0.000000kl +0.000000hl +0.000000hk 49 Reflections with d > 2.320 and 0 in range 2.320 > d > 2.120 added Density sharpening factor set to 0.57 Fourier grid = 64 x 128 x 66 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|> = 0.676 = 0.281, Contrast = 0.270, Connect. = 0.683 for dens.mod. cycle 1 = 0.285, Contrast = 0.285, Connect. = 0.628 for dens.mod. cycle 2 = 0.289, Contrast = 0.333, Connect. = 0.666 for dens.mod. cycle 3 = 0.292, Contrast = 0.363, Connect. = 0.683 for dens.mod. cycle 4 = 0.294, Contrast = 0.387, Connect. = 0.694 for dens.mod. cycle 5 = 0.295, Contrast = 0.407, Connect. = 0.703 for dens.mod. cycle 6 = 0.296, Contrast = 0.423, Connect. = 0.710 for dens.mod. cycle 7 = 0.298, Contrast = 0.437, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.448, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.456, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2706 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 586 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 16.191 1.626 0.699 0.860 1.000 0.667 O 1.244 B: 9 6.796 1.524 0.550 0.639 0.875 0.625 CB 1.021 C: 12 2.365 1.379 0.168 0.248 0.636 0.273 O 0.930 D: 11 15.273 1.614 0.874 0.821 1.000 0.700 CB 1.210 11 residues pruned to eliminate duplicates E: 6 2.550 1.368 0.133 0.484 0.800 0.600 O 0.934 5 residues pruned to eliminate duplicates F: 6 2.358 1.558 0.339 0.421 0.400 0.400 N 1.372 G: 7 5.195 1.681 0.172 0.486 0.833 0.667 CB 1.310 H: 7 5.091 1.496 0.426 0.585 0.833 0.500 CB 1.077 I: 7 4.589 1.544 0.233 0.552 0.833 0.667 CA 1.123 J: 8 5.067 1.610 0.179 0.726 0.857 0.714 CB 0.960 6 residues pruned to eliminate duplicates K: 9 6.054 1.136 0.855 0.718 0.875 0.625 CB 0.953 6 1.847 1.628 0.666 0.396 1.000 0.400 CB 0.340 ? L: 11 3.859 1.451 0.362 0.306 0.900 0.500 CB 0.851 M: 8 7.806 1.532 0.705 0.719 0.857 0.714 CB 1.080 N: 7 2.932 1.484 0.399 0.406 0.667 0.667 CB 0.955 O: 13 5.456 1.508 0.216 0.407 0.833 0.500 CB 1.137 P: 9 9.669 1.516 0.999 0.767 0.750 0.500 CA 1.187 Q: 8 6.042 1.424 0.599 0.856 1.000 0.857 CB 0.740 7 residues pruned to eliminate duplicates R: 8 5.815 1.461 0.637 0.765 0.714 0.714 CA 1.017 8 residues pruned to eliminate duplicates S: 10 5.527 1.419 0.382 0.677 0.778 0.556 CB 1.026 T: 8 2.556 1.499 0.313 0.356 0.571 0.286 N 1.003 U: 9 4.222 1.479 0.369 0.562 0.875 0.625 CB 0.794 V: 6 4.409 1.314 0.226 0.698 1.000 0.400 CA 1.022 W: 6 2.562 1.504 0.357 0.320 0.600 0.400 CB 1.141 7 1.652 1.450 0.497 0.497 0.500 0.500 CB 0.623 ? X: 9 7.069 1.407 0.306 0.814 1.000 0.750 CA 1.035 Y: 6 2.892 1.395 -0.142 0.728 1.000 0.400 CB 0.880 Z: 12 5.837 1.521 0.545 0.245 0.818 0.364 N 1.229 Z: 6 4.015 1.571 0.399 0.522 1.000 0.600 CB 0.799 Z: 7 2.789 1.477 0.029 0.407 0.833 0.333 CB 0.991 6 1.833 1.318 0.363 0.331 0.800 0.600 CB 0.687 ? Z: 10 13.543 1.683 0.668 0.775 1.000 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 10 2.616 1.355 0.352 0.235 0.667 0.444 CB 0.972 Z: 6 3.036 1.430 0.076 0.575 0.800 0.600 CA 1.025 Z: 11 4.393 1.512 0.497 0.484 0.800 0.600 CB 0.779 Z: 7 2.824 1.338 0.410 0.345 0.667 0.500 N 1.085 4 residues pruned to eliminate duplicates Z: 6 5.869 1.572 0.333 0.592 1.000 0.600 CA 1.147 Z: 12 4.197 1.527 0.275 0.348 0.727 0.364 CB 1.054 8 residues pruned to eliminate duplicates Z: 7 4.239 1.232 0.545 0.384 1.000 0.500 O 1.028 Z: 6 4.844 1.536 0.978 0.493 1.000 0.800 N 0.718 Z: 6 2.556 1.387 0.399 0.468 0.800 0.800 N 0.761 Z: 10 9.317 1.538 0.520 0.736 0.889 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 4.786 1.480 0.094 0.680 1.000 0.800 N 1.120 6 residues pruned to eliminate duplicates Z: 10 6.720 1.516 0.529 0.578 0.889 0.556 CA 1.009 Z: 9 4.976 1.267 0.780 0.541 0.875 0.625 O 0.856 Z: 7 3.990 1.357 0.448 0.433 0.833 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 7 8.661 1.439 0.530 0.859 1.000 0.833 O 1.182 Z: 7 3.738 1.488 0.618 0.506 0.833 0.833 CB 0.757 Z: 15 7.877 1.502 0.410 0.499 0.929 0.500 CB 1.072 10 residues pruned to eliminate duplicates Z: 9 3.024 1.271 0.370 0.320 0.875 0.500 CA 0.855 Z: 9 5.958 1.543 0.471 0.461 1.000 0.625 CB 0.965 Z: 7 6.477 1.530 0.565 0.616 1.000 0.500 CB 0.990 Z: 8 5.201 1.472 0.866 0.805 0.714 0.571 CB 0.767 Z: 6 3.921 1.586 0.148 0.874 0.800 0.800 CB 0.876 6 residues pruned to eliminate duplicates Z: 6 6.757 1.507 0.242 0.860 1.000 0.600 N 1.188 Z: 6 3.669 1.629 0.133 0.707 0.800 0.800 CB 0.920 Z: 10 6.838 1.410 0.702 0.642 0.778 0.667 CB 1.068 Z: 7 4.622 1.222 0.819 0.703 0.833 0.667 N 0.847 Z: 7 4.120 1.319 0.741 0.391 0.833 0.333 CB 0.987 Z: 10 5.842 1.444 0.263 0.505 1.000 0.444 CB 1.063 Z: 6 3.447 1.546 0.183 0.425 0.800 0.800 CB 1.138 Z: 8 2.928 1.451 0.441 0.331 0.714 0.429 CB 0.892 6 1.923 1.441 0.372 0.100 0.800 0.200 CA 0.906 ? Z: 6 6.542 1.594 0.375 0.783 1.000 0.800 CB 1.041 6 1.846 1.287 0.197 0.323 0.800 0.400 N 0.814 ? Z: 7 3.443 1.397 0.172 0.483 0.833 0.667 CB 1.048 6 1.903 1.495 0.367 0.100 0.600 0.200 CB 1.157 ? Z: 6 5.590 1.550 0.037 0.853 1.000 1.000 CA 1.150 Z: 6 3.563 1.465 0.084 0.517 1.000 0.600 N 0.987 Z: 6 6.582 1.369 0.808 0.726 1.000 0.600 O 0.970 8 residues pruned to eliminate duplicates 6 1.919 1.363 -0.026 0.559 0.800 0.600 CA 0.764 ? Z: 6 2.350 1.376 -0.033 0.428 1.000 0.400 CB 0.851 Z: 11 3.678 1.315 0.224 0.344 0.800 0.400 CB 1.070 6 1.194 1.281 -0.094 0.403 0.800 0.400 CB 0.637 ? Z: 7 6.244 1.536 0.785 0.807 0.833 0.500 CB 0.854 7 residues pruned to eliminate duplicates 6 1.923 1.537 0.044 0.384 0.600 0.400 CB 1.010 ? Z: 6 4.208 1.559 0.030 0.809 1.000 0.600 CB 0.895 6 residues pruned to eliminate duplicates Z: 7 2.456 1.341 0.507 0.331 0.833 0.333 CB 0.716 Z: 6 3.283 1.219 0.065 0.756 1.000 0.800 C 0.900 Z: 7 4.968 1.362 0.317 0.769 1.000 0.500 CB 0.891 4 residues pruned to eliminate duplicates 6 1.888 1.382 0.223 0.289 0.600 0.400 CB 1.055 ? Z: 9 5.138 1.500 0.381 0.412 0.875 0.500 O 1.098 9 residues pruned to eliminate duplicates Z: 9 2.232 1.279 0.385 0.234 0.625 0.250 CA 0.972 Z: 8 4.471 1.371 0.890 0.860 0.857 0.571 CB 0.559 13 residues pruned to eliminate duplicates Z: 6 4.072 1.371 0.355 0.549 1.000 0.600 O 0.934 Z: 13 4.600 1.511 0.074 0.469 0.833 0.333 CB 1.013 Z: 6 3.589 1.539 0.398 0.550 0.800 0.800 CB 0.888 6 1.905 1.171 0.835 0.434 0.600 0.600 CB 0.708 ? 8 1.783 1.243 0.456 0.391 0.714 0.286 N 0.585 ? Z: 8 3.361 1.499 0.099 0.414 0.714 0.571 N 1.181 6 1.953 1.219 0.466 0.488 0.800 0.600 CA 0.619 ? 8 1.411 1.300 0.064 0.208 0.714 0.429 N 0.762 ? 213 residues left after pruning, divided into chains as follows: A: 13 B: 7 C: 9 D: 10 E: 9 F: 12 G: 6 H: 6 I: 7 J: 6 K: 13 L: 7 M: 7 N: 7 O: 7 P: 6 Q: 10 R: 7 S: 11 T: 9 U: 16 V: 6 W: 7 X: 15 CC for partial structure against native data = 12.85 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.399, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.514, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.522, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.528, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.531, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.535, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.536, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.538, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.538, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2635 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 530 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.156 2.006 0.236 0.551 0.889 0.778 CB 1.317 B: 17 23.040 2.092 0.608 0.809 0.875 0.625 CB 1.495 C: 9 10.532 2.095 0.263 0.537 0.750 0.750 CB 1.810 9 residues pruned to eliminate duplicates D: 16 26.761 2.216 0.542 0.836 0.933 0.600 CB 1.622 16 residues pruned to eliminate duplicates E: 10 18.028 1.884 0.746 0.851 1.000 0.556 CA 1.352 F: 16 22.914 2.089 0.720 0.840 1.000 0.600 CB 1.229 16 residues pruned to eliminate duplicates G: 16 35.698 2.183 0.903 0.920 1.000 0.733 CB 1.562 17 residues pruned to eliminate duplicates H: 16 28.731 2.155 0.463 0.902 1.000 0.867 CA 1.678 16 residues pruned to eliminate duplicates I: 8 13.543 1.931 0.646 0.862 0.857 0.857 CA 1.379 J: 7 6.391 1.850 0.860 0.495 0.667 0.500 N 1.143 K: 6 7.826 2.111 0.416 0.572 0.800 0.600 CB 1.365 L: 8 11.088 1.969 0.604 0.873 0.714 0.714 CA 1.353 8 residues pruned to eliminate duplicates M: 7 9.877 1.905 0.994 0.438 0.833 0.500 CB 1.358 6 residues pruned to eliminate duplicates N: 14 15.198 1.801 0.510 0.871 1.000 0.615 CB 1.130 9 residues pruned to eliminate duplicates O: 16 24.079 2.172 0.576 0.864 1.000 0.600 CB 1.332 16 residues pruned to eliminate duplicates P: 15 20.043 2.194 0.415 0.878 0.857 0.357 CB 1.461 15 residues pruned to eliminate duplicates Q: 7 9.895 1.757 0.694 0.735 1.000 0.667 CA 1.099 7 residues pruned to eliminate duplicates R: 11 11.467 2.229 0.277 0.440 0.800 0.600 CB 1.693 S: 10 4.773 1.926 0.439 0.293 0.667 0.333 CB 1.085 10 residues pruned to eliminate duplicates T: 9 12.165 2.059 0.342 0.860 0.750 0.500 CA 1.525 9 residues pruned to eliminate duplicates U: 16 28.933 2.185 0.681 0.895 0.933 0.733 CB 1.562 16 residues pruned to eliminate duplicates V: 15 10.227 1.638 0.249 0.797 1.000 0.714 CB 1.030 15 residues pruned to eliminate duplicates W: 7 4.038 2.035 0.152 0.384 0.667 0.500 CB 1.192 X: 6 5.984 1.917 0.290 0.480 0.800 0.600 CB 1.379 Y: 16 32.500 2.176 1.017 0.901 1.000 0.867 CB 1.365 16 residues pruned to eliminate duplicates Z: 9 20.032 2.051 0.671 0.801 1.000 0.625 CB 1.588 8 residues pruned to eliminate duplicates Z: 7 7.121 1.866 0.320 0.487 0.833 0.500 CB 1.435 7 residues pruned to eliminate duplicates Z: 15 3.900 1.821 0.223 0.308 0.643 0.214 CB 0.901 7 residues pruned to eliminate duplicates Z: 13 14.667 1.767 0.559 0.818 0.917 0.750 CA 1.272 13 residues pruned to eliminate duplicates Z: 17 26.140 2.056 0.602 0.838 0.938 0.750 CB 1.582 17 residues pruned to eliminate duplicates Z: 6 4.354 1.991 0.380 0.402 0.600 0.600 CA 1.310 7 residues pruned to eliminate duplicates Z: 11 19.331 1.852 0.492 0.880 1.000 0.700 CB 1.603 Z: 7 5.011 1.972 0.189 0.381 0.833 0.667 CB 1.188 Z: 8 4.996 1.940 0.048 0.277 0.857 0.429 N 1.394 Z: 14 4.298 1.739 0.358 0.234 0.615 0.385 CB 1.118 Z: 16 28.774 2.218 0.707 0.874 0.933 0.733 CB 1.530 16 residues pruned to eliminate duplicates Z: 10 10.664 1.867 -0.169 0.900 1.000 0.778 O 1.636 10 residues pruned to eliminate duplicates Z: 12 10.812 2.092 0.126 0.499 0.909 0.455 CB 1.523 12 residues pruned to eliminate duplicates Z: 10 6.649 1.620 0.407 0.465 0.889 0.667 CB 1.133 Z: 11 16.701 1.781 0.371 0.879 1.000 0.800 CA 1.569 11 residues pruned to eliminate duplicates Z: 10 6.485 1.989 0.211 0.567 0.667 0.444 CB 1.262 10 residues pruned to eliminate duplicates Z: 11 9.000 1.968 0.053 0.442 1.000 0.600 CB 1.458 10 residues pruned to eliminate duplicates Z: 9 3.161 1.582 0.196 0.302 0.750 0.500 N 0.982 9 residues pruned to eliminate duplicates Z: 11 16.379 1.855 0.291 0.862 1.000 0.800 CB 1.589 11 residues pruned to eliminate duplicates Z: 9 5.045 1.944 0.195 0.345 0.750 0.500 CB 1.212 Z: 6 5.216 1.763 0.566 0.385 0.800 0.600 CB 1.194 10 residues pruned to eliminate duplicates Z: 11 19.604 1.825 0.513 0.903 1.000 0.700 CB 1.599 11 residues pruned to eliminate duplicates Z: 16 31.507 2.189 0.707 0.864 1.000 0.867 CB 1.597 16 residues pruned to eliminate duplicates 6 1.492 1.750 -0.377 0.651 0.800 0.800 CB 0.665 ? Z: 8 15.806 2.119 0.336 0.848 1.000 0.714 CB 1.566 8 residues pruned to eliminate duplicates Z: 9 10.485 1.919 0.458 0.572 0.875 0.750 O 1.413 9 residues pruned to eliminate duplicates Z: 7 7.931 1.872 0.800 0.570 0.667 0.667 CB 1.348 Z: 7 4.099 1.922 0.189 0.625 0.833 0.500 CB 0.781 Z: 6 2.700 1.714 -0.242 0.780 0.800 0.400 CB 0.909 Z: 6 13.812 2.016 0.712 0.851 1.000 0.600 CB 1.324 Z: 29 22.905 2.000 0.560 0.581 0.893 0.643 CB 1.437 24 residues pruned to eliminate duplicates Z: 10 9.801 2.051 0.177 0.575 0.889 0.667 N 1.417 11 residues pruned to eliminate duplicates Z: 8 11.508 1.896 0.321 0.763 0.857 0.571 CB 1.604 8 residues pruned to eliminate duplicates Z: 6 12.482 2.134 0.849 0.728 0.800 0.600 CA 1.440 Z: 10 12.197 1.725 0.598 0.819 0.889 0.778 N 1.258 Z: 15 4.240 1.529 0.373 0.279 0.786 0.643 CB 0.882 Z: 7 8.362 2.010 0.553 0.514 0.667 0.667 N 1.618 8 residues pruned to eliminate duplicates Z: 14 22.706 2.291 0.687 0.870 0.846 0.462 CB 1.406 14 residues pruned to eliminate duplicates Z: 7 16.389 2.111 0.553 0.850 1.000 0.500 CB 1.511 7 residues pruned to eliminate duplicates Z: 10 15.950 1.799 0.437 0.892 1.000 0.889 CB 1.477 10 residues pruned to eliminate duplicates Z: 6 6.740 1.858 0.711 0.620 1.000 0.800 CB 0.846 Z: 10 3.585 1.868 0.372 0.240 0.778 0.556 CB 0.810 10 residues pruned to eliminate duplicates Z: 8 5.828 1.740 0.438 0.371 0.857 0.714 CB 1.179 8 residues pruned to eliminate duplicates Z: 8 10.635 1.608 0.879 0.849 0.857 0.857 N 1.151 Z: 10 14.831 1.657 1.081 0.775 1.000 0.778 CA 1.124 10 residues pruned to eliminate duplicates Z: 8 6.439 1.628 0.342 0.705 1.000 0.571 CB 0.924 Z: 15 31.737 2.283 0.587 0.858 1.000 0.714 CB 1.724 20 residues pruned to eliminate duplicates Z: 8 7.013 1.694 0.274 0.867 0.857 0.857 CA 1.048 Z: 9 4.526 1.638 0.490 0.318 0.750 0.500 CB 1.068 Z: 9 8.139 1.730 0.248 0.835 0.875 0.375 CB 1.141 Z: 6 5.134 1.774 0.285 0.612 0.800 0.800 CB 1.132 6 residues pruned to eliminate duplicates Z: 11 19.629 1.821 0.714 0.823 1.000 0.900 CB 1.502 9 residues pruned to eliminate duplicates Z: 7 9.951 1.922 0.214 0.717 1.000 0.833 CB 1.431 6 residues pruned to eliminate duplicates Z: 11 4.685 1.655 0.122 0.384 0.700 0.500 CB 1.291 Z: 8 17.925 2.028 0.676 0.879 1.000 0.714 CB 1.446 8 residues pruned to eliminate duplicates Z: 9 9.269 1.954 0.451 0.500 0.750 0.625 O 1.542 9 residues pruned to eliminate duplicates Z: 19 5.195 1.628 0.026 0.289 0.833 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 11 12.933 1.697 0.321 0.829 1.000 0.700 O 1.372 9 residues pruned to eliminate duplicates Z: 6 4.637 1.606 0.962 0.483 0.600 0.600 CB 1.115 Z: 8 5.122 1.820 -0.044 0.712 0.857 0.429 CB 1.071 8 residues pruned to eliminate duplicates Z: 6 5.303 1.787 0.538 0.490 0.800 0.600 CB 1.090 Z: 10 6.321 1.636 0.269 0.483 0.778 0.556 O 1.327 10 residues pruned to eliminate duplicates Z: 19 13.127 1.814 0.544 0.531 0.833 0.333 CB 1.285 20 residues pruned to eliminate duplicates Z: 11 6.406 1.826 0.144 0.434 0.900 0.600 CB 1.154 10 residues pruned to eliminate duplicates Z: 9 4.497 1.589 0.537 0.379 0.750 0.500 CB 0.987 Z: 6 5.716 1.531 0.266 0.799 0.800 0.600 O 1.268 Z: 6 3.310 1.624 0.098 0.575 0.800 0.200 CB 0.965 Z: 9 15.876 1.884 0.737 0.788 0.875 0.625 CA 1.522 9 residues pruned to eliminate duplicates Z: 11 8.148 2.034 0.063 0.506 0.800 0.600 CB 1.481 11 residues pruned to eliminate duplicates Z: 6 2.991 1.697 0.431 0.321 0.600 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 7 4.280 1.872 1.148 0.391 0.667 0.500 CB 0.731 5 residues pruned to eliminate duplicates Z: 7 6.772 1.700 0.601 0.727 0.833 0.833 O 0.993 7 residues pruned to eliminate duplicates Z: 7 3.475 1.462 0.211 0.660 0.833 0.833 CB 0.829 14 residues pruned to eliminate duplicates Z: 7 5.062 1.861 0.375 0.406 0.667 0.667 N 1.337 19 residues pruned to eliminate duplicates Z: 10 12.688 1.728 0.506 0.855 1.000 0.889 CB 1.199 10 residues pruned to eliminate duplicates Z: 7 7.182 1.947 0.244 0.475 0.833 0.500 CA 1.491 7 residues pruned to eliminate duplicates Z: 6 8.100 1.724 0.478 0.833 1.000 0.800 CB 1.066 Z: 12 7.111 1.879 0.236 0.410 0.727 0.273 CB 1.396 7 residues pruned to eliminate duplicates Z: 9 13.535 1.814 0.477 0.896 1.000 1.000 CB 1.280 9 residues pruned to eliminate duplicates Z: 6 8.093 1.579 0.753 0.782 0.800 0.800 C 1.274 6 residues pruned to eliminate duplicates Z: 10 11.011 1.545 0.833 0.810 1.000 0.778 CB 0.989 8 residues pruned to eliminate duplicates Z: 6 8.567 1.708 0.717 0.561 1.000 0.400 O 1.232 Z: 9 8.434 2.002 0.239 0.509 0.875 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 9 5.546 1.810 0.350 0.342 0.750 0.625 N 1.271 9 residues pruned to eliminate duplicates Z: 10 15.128 1.829 0.524 0.892 0.889 0.889 CB 1.463 10 residues pruned to eliminate duplicates Z: 9 5.689 1.655 0.386 0.444 0.750 0.375 N 1.239 9 residues pruned to eliminate duplicates Z: 10 7.348 1.620 0.253 0.855 0.889 0.778 CB 1.002 10 residues pruned to eliminate duplicates Z: 6 3.854 1.623 0.282 0.399 1.000 0.400 CB 0.922 Z: 9 6.415 1.705 0.109 0.584 0.875 0.625 CA 1.265 10 residues pruned to eliminate duplicates Z: 12 4.747 1.830 0.114 0.327 0.727 0.545 CB 1.168 12 residues pruned to eliminate duplicates 6 1.648 1.398 0.517 0.297 0.600 0.400 N 0.726 ? Z: 6 4.135 1.366 0.477 0.731 0.800 0.600 O 0.931 Z: 23 14.835 1.853 0.330 0.579 0.909 0.545 CB 1.308 14 residues pruned to eliminate duplicates Z: 7 4.550 1.321 0.364 0.543 1.000 0.500 O 0.989 Z: 9 11.654 1.727 0.686 0.778 0.875 0.875 CA 1.265 9 residues pruned to eliminate duplicates Z: 12 11.791 1.610 0.449 0.821 0.909 0.818 N 1.268 11 residues pruned to eliminate duplicates Z: 9 8.204 1.912 0.249 0.517 0.875 0.875 CB 1.365 9 residues pruned to eliminate duplicates Z: 12 11.847 1.704 0.413 0.692 1.000 0.727 CB 1.245 14 residues pruned to eliminate duplicates Z: 6 5.736 1.868 0.102 0.605 1.000 0.800 CB 1.128 Z: 11 10.951 1.628 0.199 0.790 1.000 0.900 O 1.375 11 residues pruned to eliminate duplicates Z: 8 2.568 1.579 -0.078 0.375 0.571 0.286 O 1.334 Z: 31 15.855 1.900 0.239 0.536 0.933 0.700 CB 1.272 31 residues pruned to eliminate duplicates Z: 12 10.683 1.932 0.490 0.398 0.909 0.636 CB 1.371 12 residues pruned to eliminate duplicates Z: 10 7.883 1.747 0.195 0.629 0.778 0.556 N 1.433 10 residues pruned to eliminate duplicates Z: 6 3.383 1.471 0.800 0.311 0.800 0.800 CB 0.880 4 residues pruned to eliminate duplicates Z: 6 5.939 1.833 -0.081 0.730 1.000 1.000 CB 1.283 Z: 8 12.942 1.712 0.726 0.828 1.000 0.714 CB 1.245 8 residues pruned to eliminate duplicates Z: 6 4.094 1.685 0.300 0.576 0.600 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 8 10.682 1.617 0.775 0.561 1.000 0.429 N 1.326 Z: 10 11.387 1.758 0.254 0.864 1.000 0.556 CB 1.263 10 residues pruned to eliminate duplicates Z: 8 5.202 2.036 0.095 0.276 1.000 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 6 9.635 1.861 0.397 0.843 1.000 1.000 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 4.513 1.513 0.417 0.443 0.800 0.600 N 1.248 5 residues pruned to eliminate duplicates Z: 7 2.931 1.501 0.460 0.415 0.667 0.500 CB 0.895 Z: 6 4.288 1.429 0.200 0.732 0.800 0.800 CB 1.135 Z: 7 4.057 1.637 0.031 0.510 0.833 0.667 CB 1.166 Z: 12 12.260 1.555 0.446 0.807 1.000 0.818 O 1.258 13 residues pruned to eliminate duplicates Z: 10 5.659 1.647 0.838 0.454 0.556 0.444 CB 1.176 Z: 11 8.712 1.664 0.239 0.611 1.000 0.600 CB 1.203 31 residues pruned to eliminate duplicates Z: 8 3.764 1.478 0.145 0.771 1.000 0.857 CB 0.662 Z: 7 2.733 1.573 0.152 0.480 0.667 0.333 CB 0.943 Z: 11 5.214 1.490 0.103 0.453 0.900 0.800 CB 1.169 Z: 7 3.269 1.632 0.534 0.234 0.667 0.500 N 1.090 Z: 9 9.072 2.134 0.262 0.575 0.750 0.750 CB 1.477 11 residues pruned to eliminate duplicates Z: 6 3.399 1.424 0.570 0.495 0.800 0.600 CB 0.855 Z: 10 11.958 1.656 0.791 0.667 1.000 0.667 N 1.152 10 residues pruned to eliminate duplicates 7 1.544 1.446 0.829 0.083 0.500 0.333 N 0.817 ? Z: 11 13.700 1.657 0.447 0.871 1.000 0.800 CB 1.318 11 residues pruned to eliminate duplicates Z: 8 3.529 1.598 0.176 0.472 0.714 0.429 CB 1.022 Z: 9 5.755 1.764 0.392 0.416 0.750 0.500 CB 1.206 Z: 6 4.359 1.692 0.638 0.292 0.800 0.600 CB 1.110 7 residues pruned to eliminate duplicates Z: 10 7.782 1.352 0.817 0.813 0.778 0.333 CA 1.034 6 residues pruned to eliminate duplicates Z: 9 7.068 1.719 0.242 0.699 0.750 0.500 CB 1.302 9 residues pruned to eliminate duplicates Z: 7 14.109 1.752 0.755 0.738 1.000 0.333 CB 1.513 7 residues pruned to eliminate duplicates Z: 10 8.810 1.648 0.125 0.898 1.000 0.778 O 1.133 10 residues pruned to eliminate duplicates Z: 6 10.308 1.940 0.985 0.483 1.000 0.800 CB 1.218 7 residues pruned to eliminate duplicates Z: 6 3.206 1.371 0.424 0.481 0.800 0.600 N 0.936 Z: 6 6.890 1.624 0.594 0.504 1.000 0.600 O 1.185 6 residues pruned to eliminate duplicates Z: 9 10.608 1.681 0.382 0.845 1.000 0.750 CB 1.200 9 residues pruned to eliminate duplicates 7 1.478 1.343 -0.010 0.292 0.833 0.167 CB 0.688 ? Z: 7 10.321 1.576 0.968 0.832 0.833 0.833 CB 1.225 7 residues pruned to eliminate duplicates Z: 6 2.548 1.160 0.273 0.445 1.000 1.000 CB 0.816 Z: 9 6.038 1.604 0.033 0.605 1.000 0.750 CA 1.165 9 residues pruned to eliminate duplicates Z: 11 19.769 1.822 0.574 0.917 1.000 0.900 N 1.539 11 residues pruned to eliminate duplicates Z: 10 5.555 1.775 0.684 0.294 0.667 0.444 CB 1.171 10 residues pruned to eliminate duplicates Z: 9 9.767 1.732 0.233 0.832 1.000 0.875 CB 1.213 9 residues pruned to eliminate duplicates Z: 6 3.398 1.213 0.402 0.870 1.000 1.000 CB 0.652 Z: 6 2.309 1.255 0.101 0.494 1.000 0.800 CB 0.752 Z: 6 5.194 1.488 0.431 0.861 1.000 1.000 CB 0.802 6 residues pruned to eliminate duplicates Z: 11 6.896 1.828 0.493 0.461 0.800 0.400 CB 1.039 Z: 8 5.997 1.686 0.184 0.555 1.000 0.714 CA 1.076 14 residues pruned to eliminate duplicates Z: 24 17.236 1.979 0.466 0.555 0.783 0.522 CB 1.501 24 residues pruned to eliminate duplicates Z: 8 7.870 1.787 0.210 0.484 1.000 0.571 N 1.398 Z: 10 7.560 1.605 0.730 0.525 0.889 0.444 CB 0.996 10 residues pruned to eliminate duplicates Z: 8 8.390 1.422 0.610 0.824 0.857 0.429 CA 1.220 8 residues pruned to eliminate duplicates Z: 6 2.732 1.384 0.088 0.433 0.800 0.400 O 1.087 Z: 7 4.267 1.340 0.883 0.508 0.667 0.333 CA 1.027 6 1.982 1.356 0.792 0.296 0.600 0.600 CA 0.764 ? Z: 7 4.627 1.681 0.118 0.791 0.667 0.667 CB 1.167 7 residues pruned to eliminate duplicates Z: 6 7.566 1.712 0.658 0.783 1.000 0.800 CB 0.929 Z: 8 6.462 1.380 0.595 0.736 1.000 0.857 CB 0.898 Z: 7 3.303 1.549 0.556 0.588 0.667 0.500 N 0.771 7 residues pruned to eliminate duplicates 7 1.717 1.680 0.260 0.428 0.833 0.500 CB 0.428 ? Z: 10 3.009 1.453 0.292 0.434 0.778 0.667 CB 0.736 Z: 9 2.573 1.322 0.246 0.216 0.750 0.375 CB 1.029 Z: 12 8.152 1.545 0.419 0.516 0.909 0.636 CA 1.214 12 residues pruned to eliminate duplicates Z: 7 3.581 1.139 0.581 0.330 1.000 0.667 N 0.978 6 1.926 1.295 -0.092 0.402 1.000 0.800 N 0.812 ? Z: 6 5.525 1.513 0.117 0.869 1.000 1.000 CB 1.068 6 residues pruned to eliminate duplicates Z: 6 3.713 1.500 0.681 0.334 0.800 0.400 N 0.988 Z: 7 4.444 1.484 0.626 0.519 0.833 0.667 CB 0.885 Z: 9 8.464 1.333 0.460 0.847 1.000 0.625 CB 1.141 8 residues pruned to eliminate duplicates 7 1.996 1.166 0.016 0.641 0.833 0.667 CB 0.724 ? Using tripeptides from previous cycle as seeds Z: 12 6.123 1.787 0.086 0.300 0.818 0.455 N 1.453 5 residues pruned to eliminate duplicates Z: 6 3.675 1.492 0.758 0.479 0.800 0.600 CA 0.800 Z: 11 17.357 1.700 0.758 0.897 1.000 1.000 CA 1.315 11 residues pruned to eliminate duplicates Z: 11 11.166 1.788 0.438 0.683 0.800 0.500 N 1.451 11 residues pruned to eliminate duplicates Z: 13 18.350 1.892 0.811 0.647 0.917 0.583 CA 1.470 8 residues pruned to eliminate duplicates Z: 10 12.745 1.868 0.747 0.702 0.778 0.444 CA 1.393 10 residues pruned to eliminate duplicates Z: 9 8.814 1.835 0.459 0.541 0.750 0.500 N 1.490 9 residues pruned to eliminate duplicates Z: 9 8.042 1.721 0.624 0.397 0.750 0.250 O 1.512 Z: 7 9.103 1.978 0.435 0.648 0.667 0.333 O 1.711 8 residues pruned to eliminate duplicates Z: 11 14.303 1.693 0.309 0.912 1.000 0.900 O 1.445 10 residues pruned to eliminate duplicates Z: 10 10.538 1.775 0.036 0.878 1.000 0.778 O 1.387 10 residues pruned to eliminate duplicates Z: 14 11.279 1.771 0.281 0.720 0.846 0.692 CB 1.336 14 residues pruned to eliminate duplicates Z: 7 6.455 1.896 0.154 0.616 0.667 0.667 N 1.618 7 residues pruned to eliminate duplicates Z: 13 17.744 1.770 0.519 0.729 1.000 0.833 CB 1.551 13 residues pruned to eliminate duplicates Z: 18 18.003 1.762 0.370 0.757 1.000 0.765 CB 1.439 24 residues pruned to eliminate duplicates Z: 10 12.407 1.864 0.093 0.856 1.000 0.667 CA 1.496 10 residues pruned to eliminate duplicates Z: 12 7.244 1.871 0.438 0.263 0.727 0.455 CB 1.463 12 residues pruned to eliminate duplicates Z: 7 3.572 1.644 0.643 0.372 0.500 0.167 CB 1.237 9 residues pruned to eliminate duplicates Z: 6 5.935 1.983 0.440 0.249 0.800 0.400 N 1.551 6 residues pruned to eliminate duplicates Z: 22 13.571 1.771 0.590 0.486 0.810 0.619 CB 1.318 15 residues pruned to eliminate duplicates Z: 6 3.453 1.557 0.752 0.477 0.600 0.400 N 0.965 6 residues pruned to eliminate duplicates Z: 15 6.720 1.890 0.430 0.489 0.714 0.286 CB 0.941 15 residues pruned to eliminate duplicates Z: 15 5.653 1.826 0.353 0.383 0.714 0.286 CB 0.969 9 residues pruned to eliminate duplicates Z: 15 31.233 2.247 0.671 0.915 1.000 0.929 CB 1.571 23 residues pruned to eliminate duplicates Z: 15 27.926 2.211 0.660 0.901 1.000 0.786 CB 1.452 15 residues pruned to eliminate duplicates Z: 23 20.879 2.053 0.596 0.656 0.909 0.727 CB 1.292 23 residues pruned to eliminate duplicates Z: 31 20.326 2.021 0.453 0.491 0.900 0.500 CB 1.417 31 residues pruned to eliminate duplicates Z: 25 19.911 2.008 0.369 0.651 0.917 0.625 CB 1.402 25 residues pruned to eliminate duplicates Z: 24 23.707 2.038 0.548 0.659 0.957 0.696 CB 1.413 24 residues pruned to eliminate duplicates Z: 22 17.774 2.001 0.631 0.487 0.810 0.381 CB 1.488 22 residues pruned to eliminate duplicates Z: 22 25.431 2.087 0.713 0.574 0.857 0.571 CB 1.687 22 residues pruned to eliminate duplicates Z: 17 23.669 2.065 0.612 0.857 0.875 0.500 CB 1.497 16 residues pruned to eliminate duplicates Z: 16 27.691 2.210 0.833 0.863 0.933 0.333 CB 1.387 16 residues pruned to eliminate duplicates Z: 18 18.840 2.124 0.654 0.579 0.824 0.471 CB 1.465 18 residues pruned to eliminate duplicates Z: 6 5.859 1.569 0.411 0.693 1.000 0.800 CB 0.992 Z: 7 21.912 2.282 0.813 0.769 1.000 0.667 CA 1.703 7 residues pruned to eliminate duplicates Z: 8 13.100 1.972 0.745 0.851 0.714 0.714 CB 1.491 8 residues pruned to eliminate duplicates Z: 9 14.615 2.075 0.489 0.738 0.875 0.500 CB 1.544 9 residues pruned to eliminate duplicates Z: 8 16.492 2.141 0.600 0.791 0.857 0.714 CB 1.645 8 residues pruned to eliminate duplicates Z: 10 12.865 1.943 0.585 0.708 0.778 0.444 CB 1.482 10 residues pruned to eliminate duplicates Z: 8 6.363 1.788 0.364 0.538 0.857 0.571 CB 1.107 8 residues pruned to eliminate duplicates Z: 8 6.181 1.661 0.576 0.527 0.857 0.429 CA 1.014 8 residues pruned to eliminate duplicates Z: 9 4.528 1.717 0.611 0.297 0.625 0.375 CB 1.162 9 residues pruned to eliminate duplicates Z: 7 6.893 1.878 0.885 0.556 0.667 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 13.755 2.077 0.485 0.812 1.000 0.600 CB 1.519 6 residues pruned to eliminate duplicates Z: 10 6.118 1.715 0.023 0.523 0.889 0.556 CB 1.278 10 residues pruned to eliminate duplicates Z: 8 6.007 1.873 0.002 0.591 0.857 0.571 CB 1.294 8 residues pruned to eliminate duplicates Z: 11 6.011 1.644 0.131 0.588 0.900 0.600 CB 1.044 11 residues pruned to eliminate duplicates Z: 8 5.933 1.821 0.165 0.549 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 7 4.619 1.980 0.509 0.425 0.500 0.500 CA 1.365 7 residues pruned to eliminate duplicates Z: 8 5.714 1.810 0.682 0.416 0.571 0.571 CA 1.355 8 residues pruned to eliminate duplicates Z: 6 6.400 2.187 0.200 0.506 0.800 0.800 CA 1.355 6 residues pruned to eliminate duplicates Z: 9 12.974 1.932 0.592 0.749 1.000 0.750 CA 1.194 6 residues pruned to eliminate duplicates Z: 6 6.087 1.723 0.614 0.665 0.600 0.400 O 1.401 6 residues pruned to eliminate duplicates Z: 10 5.772 1.583 0.327 0.457 0.778 0.444 O 1.231 10 residues pruned to eliminate duplicates Z: 6 4.240 1.685 0.416 0.556 0.600 0.400 O 1.254 6 residues pruned to eliminate duplicates Z: 6 2.424 1.927 -0.175 0.463 0.800 0.600 CB 0.885 6 residues pruned to eliminate duplicates Z: 12 6.303 1.714 0.303 0.364 0.818 0.455 CB 1.203 9 residues pruned to eliminate duplicates Z: 6 8.250 1.977 0.035 0.832 1.000 0.600 CA 1.354 6 residues pruned to eliminate duplicates Z: 8 9.427 1.711 0.384 0.860 1.000 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 7 6.344 1.806 0.032 0.854 1.000 1.000 CB 1.026 7 residues pruned to eliminate duplicates Z: 8 6.102 1.803 0.264 0.748 0.857 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 8 5.445 1.788 -0.032 0.733 0.857 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 9 15.447 1.992 0.905 0.647 0.875 0.500 CB 1.433 9 residues pruned to eliminate duplicates Z: 8 12.550 2.027 0.548 0.724 0.857 0.286 CA 1.441 8 residues pruned to eliminate duplicates Z: 8 17.011 2.001 0.780 0.818 1.000 0.571 CA 1.370 16 residues pruned to eliminate duplicates Z: 11 13.131 1.858 0.743 0.738 0.900 0.600 CA 1.151 11 residues pruned to eliminate duplicates Z: 9 19.363 2.040 0.663 0.870 1.000 0.875 CA 1.473 9 residues pruned to eliminate duplicates Z: 12 11.128 1.875 0.466 0.718 0.727 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 14 11.448 1.866 0.447 0.397 0.923 0.538 CB 1.420 14 residues pruned to eliminate duplicates Z: 19 11.558 1.787 0.212 0.540 0.889 0.667 CB 1.360 19 residues pruned to eliminate duplicates Z: 10 6.514 1.739 0.140 0.541 0.889 0.667 CB 1.184 Z: 7 2.933 1.503 0.299 0.260 0.833 0.333 N 0.968 7 residues pruned to eliminate duplicates Z: 11 4.972 1.711 0.046 0.279 0.900 0.500 CB 1.253 11 residues pruned to eliminate duplicates Z: 6 4.893 1.583 0.593 0.333 0.800 0.400 CB 1.303 6 residues pruned to eliminate duplicates Z: 6 3.366 1.424 0.387 0.410 1.000 0.600 CA 0.838 6 residues pruned to eliminate duplicates Z: 8 3.012 1.750 0.257 0.595 0.857 0.286 CB 0.551 11 residues pruned to eliminate duplicates Z: 6 2.765 1.390 0.128 0.389 0.800 0.800 CA 1.108 6 residues pruned to eliminate duplicates Z: 7 2.419 1.310 0.295 0.375 1.000 0.667 CA 0.665 253 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 9 D: 7 E: 8 F: 6 G: 8 H: 11 I: 9 J: 8 K: 6 L: 6 M: 8 N: 11 O: 17 P: 22 Q: 30 R: 9 S: 19 T: 8 U: 14 V: 6 W: 7 X: 8 CC for partial structure against native data = 20.10 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.454, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2523 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 33.812 2.355 0.643 0.888 0.929 0.643 CB 1.812 B: 12 22.227 2.068 0.994 0.880 1.000 0.909 CB 1.178 C: 13 20.141 2.061 0.713 0.849 0.917 0.833 CB 1.332 12 residues pruned to eliminate duplicates D: 6 5.620 2.014 0.183 0.791 0.600 0.600 CB 1.362 6 residues pruned to eliminate duplicates E: 16 31.291 2.234 0.712 0.896 1.000 0.733 CB 1.513 16 residues pruned to eliminate duplicates F: 9 17.660 2.353 0.224 0.872 1.000 0.750 CB 1.580 9 residues pruned to eliminate duplicates G: 17 25.923 2.181 0.736 0.925 0.938 0.812 CB 1.281 16 residues pruned to eliminate duplicates H: 11 21.891 2.115 0.501 0.913 1.000 0.700 CB 1.544 I: 11 25.287 2.120 0.757 0.905 0.900 0.600 CB 1.698 11 residues pruned to eliminate duplicates J: 10 20.324 2.128 0.441 0.884 1.000 0.667 CA 1.596 K: 11 24.033 2.032 0.777 0.870 0.900 0.700 CA 1.707 11 residues pruned to eliminate duplicates L: 13 15.995 1.960 0.416 0.820 0.917 0.583 CB 1.375 13 residues pruned to eliminate duplicates M: 11 28.625 2.143 0.772 0.919 1.000 0.700 CA 1.680 10 residues pruned to eliminate duplicates N: 11 8.326 1.950 0.692 0.404 0.800 0.600 CB 1.103 O: 17 30.058 2.161 0.561 0.931 1.000 0.938 CB 1.558 18 residues pruned to eliminate duplicates P: 7 13.408 2.190 0.576 0.727 0.833 0.500 CB 1.551 Q: 20 26.916 2.006 0.796 0.596 0.895 0.474 CA 1.747 12 residues pruned to eliminate duplicates R: 6 8.899 2.010 0.594 0.472 0.800 0.600 N 1.596 S: 10 19.076 2.262 0.573 0.864 1.000 1.000 CB 1.311 10 residues pruned to eliminate duplicates T: 7 7.484 2.043 0.427 0.326 0.833 0.667 CB 1.523 U: 15 22.607 2.007 1.034 0.795 0.929 0.714 CB 1.231 13 residues pruned to eliminate duplicates V: 8 10.456 1.897 0.558 0.675 0.857 0.571 CB 1.328 8 residues pruned to eliminate duplicates W: 11 21.144 2.017 0.508 0.840 1.000 0.900 CB 1.641 X: 9 7.140 1.736 0.271 0.494 1.000 0.500 CB 1.150 Y: 11 16.596 2.051 0.059 0.866 1.000 0.900 CB 1.768 11 residues pruned to eliminate duplicates Z: 13 22.960 2.019 0.849 0.857 1.000 0.333 CA 1.308 13 residues pruned to eliminate duplicates Z: 10 19.341 2.099 0.559 0.865 1.000 0.889 CA 1.444 Z: 6 5.751 1.813 0.012 0.718 0.800 0.000 C 1.438 6 residues pruned to eliminate duplicates Z: 11 26.426 2.169 0.975 0.912 1.000 0.900 CB 1.381 12 residues pruned to eliminate duplicates Z: 11 16.605 2.020 0.102 0.867 1.000 1.000 N 1.727 11 residues pruned to eliminate duplicates Z: 8 10.633 1.913 0.546 0.809 0.857 0.571 CB 1.211 8 residues pruned to eliminate duplicates Z: 20 23.278 2.128 0.644 0.531 0.895 0.632 CB 1.654 11 residues pruned to eliminate duplicates Z: 13 20.511 2.072 0.756 0.565 1.000 0.750 CA 1.528 12 residues pruned to eliminate duplicates Z: 8 7.302 1.640 0.522 0.799 0.857 0.714 CB 0.993 Z: 12 21.044 1.995 0.482 0.914 1.000 0.727 CB 1.518 12 residues pruned to eliminate duplicates Z: 15 20.802 1.961 0.768 0.820 1.000 0.714 CB 1.215 15 residues pruned to eliminate duplicates Z: 12 18.376 2.014 0.662 0.822 0.818 0.636 CA 1.530 Z: 8 11.514 1.749 0.487 0.844 1.000 0.571 CB 1.245 8 residues pruned to eliminate duplicates Z: 10 4.397 1.823 0.313 0.289 0.778 0.667 CB 0.997 Z: 11 10.338 1.925 0.451 0.504 0.800 0.700 CB 1.457 Z: 11 19.569 2.045 0.291 0.864 1.000 0.900 CA 1.718 11 residues pruned to eliminate duplicates Z: 9 18.681 2.188 0.310 0.888 1.000 0.625 CB 1.660 9 residues pruned to eliminate duplicates Z: 12 14.700 2.038 0.819 0.710 0.818 0.636 CB 1.207 12 residues pruned to eliminate duplicates Z: 13 14.388 1.859 0.168 0.837 1.000 0.750 CB 1.431 13 residues pruned to eliminate duplicates Z: 13 19.551 1.989 0.687 0.840 0.917 0.750 CA 1.369 12 residues pruned to eliminate duplicates Z: 14 19.944 2.007 0.389 0.815 1.000 0.692 CA 1.508 14 residues pruned to eliminate duplicates Z: 14 21.055 2.073 0.713 0.812 0.923 0.692 CB 1.358 14 residues pruned to eliminate duplicates Z: 14 24.745 2.086 0.674 0.905 0.923 0.692 CB 1.516 13 residues pruned to eliminate duplicates Z: 7 12.282 2.086 0.935 0.772 0.833 0.500 CB 1.172 7 residues pruned to eliminate duplicates Z: 9 5.838 1.822 0.172 0.559 0.875 0.500 CB 1.043 Z: 7 8.799 2.052 0.661 0.669 0.833 0.500 CB 1.082 7 residues pruned to eliminate duplicates Z: 6 3.349 1.627 0.066 0.602 1.000 0.600 CB 0.783 Z: 8 13.975 1.884 0.459 0.863 1.000 0.714 CB 1.410 Z: 20 16.975 2.079 0.406 0.429 0.895 0.526 CB 1.602 20 residues pruned to eliminate duplicates Z: 6 9.930 2.017 0.132 0.859 1.000 1.000 CB 1.432 6 residues pruned to eliminate duplicates Z: 15 20.998 1.965 0.648 0.869 0.929 0.500 CA 1.363 14 residues pruned to eliminate duplicates Z: 15 26.590 1.988 0.830 0.863 1.000 0.786 CB 1.433 15 residues pruned to eliminate duplicates Z: 12 20.184 2.108 0.618 0.788 0.909 0.545 CB 1.524 12 residues pruned to eliminate duplicates Z: 12 16.008 1.976 0.748 0.762 0.818 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 10 21.068 2.241 1.014 0.729 0.778 0.556 CB 1.628 10 residues pruned to eliminate duplicates Z: 11 21.627 2.055 0.581 0.896 1.000 0.900 CA 1.508 10 residues pruned to eliminate duplicates Z: 17 5.914 1.834 0.220 0.380 0.750 0.375 CB 1.001 26 residues pruned to eliminate duplicates Z: 16 21.285 2.156 0.601 0.887 0.800 0.733 CB 1.435 14 residues pruned to eliminate duplicates Z: 6 6.410 1.842 0.595 0.433 1.000 0.600 CB 1.046 5 residues pruned to eliminate duplicates Z: 9 13.528 2.113 0.459 0.799 0.750 0.625 CB 1.592 9 residues pruned to eliminate duplicates Z: 7 2.844 1.857 0.508 0.545 0.667 0.500 CB 0.595 Z: 16 32.963 2.247 0.723 0.878 1.000 0.800 CB 1.595 15 residues pruned to eliminate duplicates Z: 10 18.779 2.145 0.401 0.900 1.000 0.778 CA 1.488 10 residues pruned to eliminate duplicates Z: 12 17.317 1.927 0.580 0.833 0.909 0.455 CB 1.415 12 residues pruned to eliminate duplicates Z: 14 22.840 1.974 0.846 0.851 0.923 0.692 CA 1.395 14 residues pruned to eliminate duplicates Z: 13 27.491 2.191 0.965 0.896 1.000 0.750 CB 1.320 14 residues pruned to eliminate duplicates Z: 10 25.932 2.094 0.875 0.922 1.000 0.889 CA 1.548 10 residues pruned to eliminate duplicates Z: 12 8.932 1.884 0.486 0.390 0.909 0.545 CB 1.188 12 residues pruned to eliminate duplicates Z: 6 7.867 1.875 0.601 0.656 0.800 0.800 CB 1.267 Z: 15 17.406 2.093 0.457 0.637 0.929 0.643 CA 1.445 12 residues pruned to eliminate duplicates Z: 10 21.868 2.134 0.681 0.897 1.000 1.000 CA 1.455 10 residues pruned to eliminate duplicates Z: 6 12.148 2.162 0.848 0.665 0.800 0.800 CB 1.459 7 residues pruned to eliminate duplicates Z: 8 5.731 1.663 0.057 0.532 0.857 0.571 CB 1.394 Z: 16 21.033 2.216 0.454 0.866 0.800 0.600 CB 1.542 16 residues pruned to eliminate duplicates Z: 10 27.217 2.085 0.851 0.904 1.000 0.778 CA 1.674 10 residues pruned to eliminate duplicates Z: 11 5.518 1.739 0.241 0.471 0.800 0.600 CB 1.040 8 residues pruned to eliminate duplicates Z: 12 13.892 1.934 0.802 0.522 0.818 0.727 CB 1.438 12 residues pruned to eliminate duplicates Z: 13 21.039 1.972 0.694 0.860 1.000 0.917 CA 1.337 13 residues pruned to eliminate duplicates Z: 6 7.507 1.977 -0.042 0.606 1.000 0.800 CA 1.602 Z: 15 23.958 2.038 0.780 0.857 1.000 0.714 CA 1.301 14 residues pruned to eliminate duplicates Z: 15 11.922 1.991 0.423 0.420 0.857 0.571 N 1.427 15 residues pruned to eliminate duplicates Z: 7 5.355 1.901 0.318 0.382 0.833 0.667 CB 1.186 7 residues pruned to eliminate duplicates Z: 16 29.492 2.250 0.519 0.906 1.000 0.667 CB 1.584 16 residues pruned to eliminate duplicates Z: 9 4.384 1.499 0.602 0.534 0.750 0.750 CB 0.833 7 residues pruned to eliminate duplicates Z: 13 8.321 1.529 0.605 0.539 0.833 0.583 O 1.130 Z: 6 4.629 1.739 0.331 0.458 0.800 0.600 CB 1.166 Z: 9 8.543 1.705 0.590 0.530 0.875 0.500 CB 1.237 Z: 11 16.181 1.948 0.463 0.781 1.000 0.600 CA 1.401 11 residues pruned to eliminate duplicates Z: 10 15.683 1.923 0.674 0.878 1.000 0.778 CB 1.178 9 residues pruned to eliminate duplicates Z: 23 16.142 1.935 0.362 0.679 0.864 0.682 CB 1.283 23 residues pruned to eliminate duplicates Z: 18 30.390 2.134 0.587 0.892 1.000 0.882 CB 1.564 18 residues pruned to eliminate duplicates Z: 11 17.957 2.062 0.131 0.892 1.000 0.900 N 1.749 11 residues pruned to eliminate duplicates Z: 31 13.288 1.974 0.242 0.465 0.767 0.500 CB 1.337 31 residues pruned to eliminate duplicates Z: 8 10.423 1.983 0.001 0.881 1.000 1.000 CA 1.438 7 residues pruned to eliminate duplicates Z: 10 27.011 2.158 0.612 0.899 1.000 0.778 CA 1.850 10 residues pruned to eliminate duplicates Z: 16 13.174 1.742 0.745 0.465 0.867 0.533 CA 1.339 25 residues pruned to eliminate duplicates Z: 8 11.745 1.916 0.301 0.803 1.000 0.857 CA 1.367 8 residues pruned to eliminate duplicates Z: 10 12.672 1.829 0.433 0.663 1.000 0.778 CA 1.385 Z: 7 8.745 1.704 0.681 0.491 1.000 0.500 CB 1.257 5 residues pruned to eliminate duplicates Z: 8 10.062 1.980 0.014 0.898 1.000 1.000 CA 1.355 8 residues pruned to eliminate duplicates Z: 9 6.346 1.524 0.544 0.339 1.000 0.500 CB 1.137 Z: 9 16.517 2.064 0.381 0.868 0.875 0.750 CB 1.711 10 residues pruned to eliminate duplicates Z: 17 9.946 1.799 0.350 0.495 0.812 0.500 CB 1.266 6 residues pruned to eliminate duplicates Z: 7 5.149 1.751 0.040 0.557 0.833 0.833 N 1.310 Z: 7 4.892 1.752 0.299 0.701 1.000 0.833 CB 0.731 4 residues pruned to eliminate duplicates Z: 16 27.419 2.191 0.604 0.869 0.933 0.667 CB 1.576 16 residues pruned to eliminate duplicates Z: 7 6.147 1.592 0.520 0.778 1.000 0.500 CB 0.811 Z: 10 15.848 2.083 0.148 0.785 1.000 0.667 CB 1.719 10 residues pruned to eliminate duplicates Z: 6 4.239 1.724 0.144 0.457 1.000 0.400 CB 1.004 Z: 11 18.757 2.079 0.372 0.914 1.000 0.900 CA 1.470 11 residues pruned to eliminate duplicates Z: 7 4.843 1.805 0.240 0.654 0.833 0.500 CB 0.918 Z: 18 21.722 2.116 0.649 0.739 0.941 0.647 CB 1.295 25 residues pruned to eliminate duplicates Z: 7 8.082 1.977 0.200 0.685 0.833 0.833 CA 1.409 6 residues pruned to eliminate duplicates Z: 11 13.271 2.019 0.007 0.812 0.900 0.800 N 1.748 11 residues pruned to eliminate duplicates Z: 13 4.956 1.666 0.154 0.288 0.750 0.583 N 1.260 Z: 17 15.134 1.846 0.503 0.519 0.875 0.750 CB 1.529 10 residues pruned to eliminate duplicates Z: 6 5.191 1.763 0.423 0.788 1.000 0.800 CB 0.718 Z: 11 26.857 2.048 0.955 0.910 0.900 0.600 CA 1.672 11 residues pruned to eliminate duplicates Z: 11 13.466 1.505 0.822 0.889 1.000 0.900 CB 1.118 Z: 10 3.478 1.449 0.307 0.450 1.000 0.556 CB 0.644 Z: 15 20.170 2.009 0.808 0.828 0.929 0.643 CB 1.203 15 residues pruned to eliminate duplicates Z: 9 5.753 1.804 0.311 0.620 0.875 0.750 CA 0.878 5 residues pruned to eliminate duplicates Z: 10 15.483 2.253 0.416 0.806 0.778 0.444 CB 1.592 10 residues pruned to eliminate duplicates Z: 7 15.328 2.037 0.727 0.713 1.000 0.500 CB 1.467 9 residues pruned to eliminate duplicates Z: 37 15.540 1.978 0.359 0.453 0.778 0.389 CB 1.300 41 residues pruned to eliminate duplicates Z: 12 10.080 2.027 0.260 0.447 0.818 0.364 CB 1.535 12 residues pruned to eliminate duplicates Z: 8 8.555 1.638 0.584 0.693 1.000 0.857 CB 1.044 Z: 6 7.083 1.850 0.242 0.751 1.000 0.800 CA 1.101 5 residues pruned to eliminate duplicates Z: 12 14.858 1.957 0.743 0.804 0.909 0.545 CB 1.108 12 residues pruned to eliminate duplicates Z: 20 20.716 1.968 0.706 0.534 0.789 0.579 N 1.735 20 residues pruned to eliminate duplicates Z: 14 27.133 2.119 0.972 0.807 1.000 0.615 CA 1.377 14 residues pruned to eliminate duplicates Z: 20 20.220 2.138 0.641 0.463 0.842 0.526 CB 1.630 20 residues pruned to eliminate duplicates Z: 12 21.349 1.947 0.635 0.821 1.000 0.636 CA 1.531 12 residues pruned to eliminate duplicates Z: 6 3.211 1.524 0.799 0.303 0.600 0.400 N 1.087 Z: 11 26.100 2.061 0.889 0.898 0.900 0.900 CA 1.684 11 residues pruned to eliminate duplicates Z: 6 4.969 1.492 0.386 0.642 0.800 0.800 N 1.177 Z: 9 11.800 1.970 0.641 0.762 0.750 0.625 CA 1.363 9 residues pruned to eliminate duplicates Z: 12 11.803 1.860 0.457 0.646 1.000 0.636 CB 1.146 12 residues pruned to eliminate duplicates Z: 11 14.712 2.036 0.591 0.557 0.900 0.800 CB 1.510 11 residues pruned to eliminate duplicates Z: 9 2.919 1.657 0.664 0.186 0.500 0.250 C 1.091 Z: 19 25.043 2.229 0.393 0.676 1.000 0.722 CB 1.617 14 residues pruned to eliminate duplicates Z: 6 4.238 1.723 0.103 0.754 0.800 0.800 CB 0.994 4 residues pruned to eliminate duplicates Z: 16 28.089 2.249 0.881 0.864 0.867 0.533 CB 1.450 16 residues pruned to eliminate duplicates Z: 9 6.818 1.695 0.725 0.511 0.875 0.625 CB 0.932 Z: 8 8.423 1.933 0.296 0.458 0.857 0.714 CA 1.547 Z: 10 21.074 2.096 0.733 0.821 1.000 0.444 CB 1.464 10 residues pruned to eliminate duplicates Z: 12 17.120 1.927 0.344 0.841 1.000 0.727 CB 1.486 12 residues pruned to eliminate duplicates 7 1.672 1.445 0.381 0.361 0.667 0.333 CB 0.596 ? Z: 7 5.036 1.594 0.489 0.550 1.000 0.667 CA 0.825 5 residues pruned to eliminate duplicates Z: 6 9.062 2.095 0.810 0.477 1.000 0.400 CB 1.094 6 residues pruned to eliminate duplicates Z: 10 3.684 1.648 0.312 0.326 0.778 0.556 CB 0.884 8 residues pruned to eliminate duplicates Z: 6 6.753 1.721 0.404 0.836 1.000 0.800 CB 0.936 6 residues pruned to eliminate duplicates Z: 11 16.815 2.017 0.152 0.861 1.000 1.000 CA 1.681 11 residues pruned to eliminate duplicates Z: 8 4.581 1.588 0.510 0.467 0.714 0.571 CB 1.046 6 residues pruned to eliminate duplicates Z: 7 5.636 1.646 0.115 0.500 1.000 0.500 CB 1.254 5 residues pruned to eliminate duplicates Z: 11 16.161 1.997 0.404 0.864 1.000 0.800 CB 1.336 11 residues pruned to eliminate duplicates Z: 9 6.844 1.837 0.138 0.647 0.875 0.875 N 1.154 Z: 7 4.116 1.597 0.642 0.339 0.833 0.333 N 0.917 13 residues pruned to eliminate duplicates Z: 12 11.394 1.837 0.582 0.584 1.000 0.818 CB 1.091 14 residues pruned to eliminate duplicates Z: 13 24.512 2.135 0.576 0.908 0.917 0.583 CA 1.630 13 residues pruned to eliminate duplicates Z: 15 33.525 2.305 0.758 0.899 1.000 0.714 CB 1.581 21 residues pruned to eliminate duplicates Z: 8 4.754 1.427 0.462 0.329 1.000 0.571 CB 1.039 Z: 7 6.734 1.539 0.250 0.740 1.000 0.833 CB 1.153 Z: 12 4.517 1.744 -0.043 0.346 0.727 0.455 CB 1.326 12 residues pruned to eliminate duplicates Z: 14 22.419 2.099 0.605 0.815 0.923 0.538 CB 1.521 14 residues pruned to eliminate duplicates Z: 8 5.024 1.855 0.085 0.864 1.000 1.000 CB 0.691 6 residues pruned to eliminate duplicates Z: 9 9.971 1.920 0.122 0.851 1.000 1.000 CB 1.211 9 residues pruned to eliminate duplicates Z: 8 4.509 1.527 0.509 0.441 0.857 0.429 CB 0.916 Z: 6 2.830 1.826 0.098 0.807 1.000 0.600 CB 0.483 6 residues pruned to eliminate duplicates Z: 6 3.755 1.563 0.251 0.300 0.800 0.400 CA 1.342 Z: 9 12.512 1.962 0.599 0.598 1.000 0.500 CA 1.284 9 residues pruned to eliminate duplicates Z: 13 18.529 2.105 0.590 0.817 0.917 0.417 CB 1.324 13 residues pruned to eliminate duplicates Z: 7 7.854 1.728 0.283 0.678 1.000 0.667 CB 1.227 Z: 9 14.260 1.645 0.774 0.763 1.000 0.625 CA 1.368 9 residues pruned to eliminate duplicates Z: 7 4.543 1.478 0.306 0.499 0.833 0.500 N 1.154 7 residues pruned to eliminate duplicates Z: 15 5.741 1.907 -0.052 0.424 0.929 0.714 CB 0.989 15 residues pruned to eliminate duplicates Z: 7 3.194 1.376 0.304 0.341 0.833 0.333 CA 1.037 Z: 9 2.686 1.473 0.419 0.389 0.625 0.500 N 0.817 Z: 13 22.745 2.129 0.726 0.864 0.833 0.583 CB 1.572 13 residues pruned to eliminate duplicates Z: 12 11.429 1.887 0.790 0.431 0.818 0.636 CA 1.340 12 residues pruned to eliminate duplicates Z: 10 4.550 1.391 0.614 0.341 0.778 0.556 N 1.033 12 residues pruned to eliminate duplicates Z: 6 6.053 1.488 0.642 0.832 0.800 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 12 15.027 1.936 0.262 0.867 1.000 1.000 CB 1.356 12 residues pruned to eliminate duplicates Z: 10 3.502 1.531 0.328 0.335 1.000 0.444 CB 0.688 7 residues pruned to eliminate duplicates Z: 6 5.005 1.427 0.595 0.642 1.000 0.400 N 0.861 Z: 30 21.240 2.042 0.461 0.627 0.897 0.586 CB 1.309 30 residues pruned to eliminate duplicates Z: 18 14.574 1.853 0.564 0.632 0.765 0.588 CB 1.409 11 residues pruned to eliminate duplicates Z: 7 3.981 1.436 0.640 0.360 0.833 0.500 O 0.963 Z: 18 13.768 1.900 0.121 0.681 0.941 0.706 CB 1.411 18 residues pruned to eliminate duplicates Z: 10 7.665 1.931 0.778 0.514 0.889 0.333 CB 0.825 10 residues pruned to eliminate duplicates Z: 6 5.492 1.707 0.261 0.606 1.000 0.600 N 1.032 Z: 6 2.991 1.344 0.632 0.429 0.800 0.800 CB 0.821 Z: 6 2.012 1.324 0.062 0.298 0.800 0.600 CB 1.002 6 1.895 1.704 -0.210 0.479 0.800 0.400 CB 0.804 ? Z: 29 21.741 2.105 0.335 0.640 0.964 0.643 CB 1.330 29 residues pruned to eliminate duplicates Z: 12 4.961 1.610 0.163 0.423 0.727 0.636 CB 1.190 18 residues pruned to eliminate duplicates Z: 6 3.617 1.820 0.161 0.346 0.800 0.400 CB 1.130 Z: 6 2.285 1.212 0.171 0.316 1.000 0.600 CB 0.882 Z: 15 21.445 2.079 0.625 0.754 0.929 0.571 CA 1.457 15 residues pruned to eliminate duplicates Z: 7 3.831 1.339 0.301 0.332 1.000 0.333 O 1.079 Z: 9 14.614 1.928 0.497 0.746 1.000 1.000 CB 1.437 9 residues pruned to eliminate duplicates Z: 13 5.282 1.701 0.378 0.317 0.833 0.500 CB 0.956 Z: 9 2.370 1.644 -0.030 0.236 0.625 0.250 CB 1.143 6 residues pruned to eliminate duplicates Z: 9 13.440 1.976 0.361 0.905 1.000 1.000 CB 1.257 9 residues pruned to eliminate duplicates Z: 7 4.794 1.602 0.735 0.617 0.833 0.667 CA 0.757 7 residues pruned to eliminate duplicates Z: 9 3.540 1.588 0.301 0.285 0.625 0.625 O 1.236 Z: 9 4.880 1.664 0.380 0.342 0.625 0.500 CB 1.427 6 residues pruned to eliminate duplicates Z: 8 10.651 1.826 0.457 0.865 1.000 0.857 CB 1.109 9 residues pruned to eliminate duplicates Z: 6 4.045 1.613 0.387 0.290 0.800 0.800 C 1.279 Z: 9 3.032 1.293 0.124 0.470 0.875 0.500 CB 0.869 Z: 15 7.974 1.885 0.483 0.520 0.786 0.714 CB 0.951 15 residues pruned to eliminate duplicates Z: 10 13.681 1.883 0.810 0.822 1.000 0.778 CA 1.012 10 residues pruned to eliminate duplicates Z: 11 16.279 2.072 0.648 0.880 0.800 0.600 CB 1.366 11 residues pruned to eliminate duplicates Z: 6 3.004 1.307 0.300 0.386 1.000 0.600 N 0.892 Z: 8 9.816 1.817 0.892 0.797 0.714 0.571 CA 1.165 8 residues pruned to eliminate duplicates Z: 16 9.060 1.710 0.387 0.352 0.867 0.333 N 1.335 16 residues pruned to eliminate duplicates Z: 8 6.407 1.492 0.311 0.874 1.000 0.857 CB 0.900 7 residues pruned to eliminate duplicates Z: 7 2.430 1.426 0.222 0.277 0.667 0.500 O 1.099 Z: 7 6.583 1.392 0.476 0.824 1.000 0.833 CB 0.988 Z: 8 2.034 1.149 0.128 0.386 0.714 0.429 N 0.937 Z: 6 2.528 1.580 0.135 0.518 1.000 0.800 CB 0.619 6 residues pruned to eliminate duplicates Z: 13 6.881 1.668 0.426 0.345 0.833 0.333 CA 1.186 12 residues pruned to eliminate duplicates 6 1.608 1.230 0.951 0.329 0.600 0.400 N 0.602 ? Z: 6 3.591 1.448 0.243 0.518 1.000 0.800 CA 0.877 12 residues pruned to eliminate duplicates 7 0.941 1.230 0.515 0.405 0.667 0.500 CB 0.342 ? Z: 6 6.430 1.665 0.592 0.686 1.000 1.000 CA 0.915 5 residues pruned to eliminate duplicates Z: 9 4.479 1.657 0.086 0.620 0.875 0.875 CB 0.898 15 residues pruned to eliminate duplicates Z: 21 10.340 1.665 0.374 0.487 0.800 0.400 CB 1.280 7 residues pruned to eliminate duplicates 6 1.629 1.226 1.023 0.298 0.600 0.600 CB 0.613 ? Z: 21 17.488 1.849 0.416 0.606 0.900 0.700 CB 1.500 21 residues pruned to eliminate duplicates Z: 12 17.499 1.932 0.499 0.900 1.000 0.909 CA 1.301 12 residues pruned to eliminate duplicates 6 1.275 1.551 0.686 0.100 0.400 0.200 CB 0.909 ? Z: 10 4.716 1.571 0.149 0.343 0.889 0.444 CA 1.161 10 residues pruned to eliminate duplicates Z: 8 5.022 1.659 0.396 0.521 0.714 0.429 CA 1.123 Using tripeptides from previous cycle as seeds Z: 9 12.954 1.946 0.443 0.825 0.875 0.750 CB 1.406 9 residues pruned to eliminate duplicates Z: 8 12.063 2.001 0.320 0.770 1.000 0.857 CA 1.360 8 residues pruned to eliminate duplicates Z: 8 8.923 2.024 -0.153 0.902 1.000 0.857 CA 1.403 8 residues pruned to eliminate duplicates Z: 8 12.265 2.003 0.246 0.858 1.000 0.714 CB 1.368 8 residues pruned to eliminate duplicates Z: 9 12.798 1.945 0.352 0.841 1.000 1.000 CB 1.283 9 residues pruned to eliminate duplicates Z: 10 10.795 1.762 0.465 0.739 1.000 0.667 CB 1.125 10 residues pruned to eliminate duplicates Z: 9 11.631 1.974 0.303 0.816 0.875 0.750 CB 1.388 9 residues pruned to eliminate duplicates Z: 10 9.098 1.875 0.360 0.731 0.778 0.667 CA 1.242 9 residues pruned to eliminate duplicates Z: 6 3.734 1.471 0.330 0.259 1.000 0.400 CA 1.124 6 residues pruned to eliminate duplicates Z: 8 6.462 1.841 0.023 0.506 0.857 0.714 CA 1.504 8 residues pruned to eliminate duplicates Z: 7 7.620 1.806 0.260 0.420 1.000 0.500 CB 1.487 8 residues pruned to eliminate duplicates Z: 6 4.346 1.434 0.786 0.249 1.000 0.200 CA 1.014 6 residues pruned to eliminate duplicates Z: 8 6.793 1.786 0.507 0.448 0.857 0.286 CA 1.173 8 residues pruned to eliminate duplicates Z: 11 6.289 1.711 0.496 0.316 0.800 0.400 CA 1.191 11 residues pruned to eliminate duplicates Z: 9 9.036 1.706 0.782 0.483 0.875 0.375 CB 1.222 9 residues pruned to eliminate duplicates Z: 11 7.873 1.565 0.493 0.474 0.900 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 9.249 1.583 0.512 0.406 1.000 0.300 N 1.349 9 residues pruned to eliminate duplicates Z: 7 9.410 1.780 0.522 0.875 1.000 1.000 CB 1.031 7 residues pruned to eliminate duplicates Z: 16 13.719 1.896 0.392 0.602 0.933 0.533 CB 1.305 16 residues pruned to eliminate duplicates Z: 9 9.303 1.589 0.654 0.795 0.875 0.750 CA 1.105 9 residues pruned to eliminate duplicates Z: 17 9.296 1.740 0.222 0.567 0.812 0.438 CB 1.261 17 residues pruned to eliminate duplicates Z: 7 6.749 2.079 -0.236 0.688 1.000 0.833 CB 1.460 9 residues pruned to eliminate duplicates Z: 8 4.858 1.386 0.780 0.412 0.714 0.714 CA 1.142 8 residues pruned to eliminate duplicates Z: 12 14.127 1.788 0.835 0.612 0.818 0.182 CB 1.427 12 residues pruned to eliminate duplicates Z: 17 17.225 1.816 0.562 0.647 0.875 0.562 O 1.514 17 residues pruned to eliminate duplicates Z: 16 16.267 1.890 0.271 0.715 1.000 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 18 15.063 1.933 0.204 0.691 0.941 0.765 CB 1.400 18 residues pruned to eliminate duplicates Z: 19 12.710 1.839 0.256 0.594 0.944 0.556 CB 1.255 19 residues pruned to eliminate duplicates Z: 17 19.243 1.962 0.441 0.666 1.000 0.750 CB 1.460 17 residues pruned to eliminate duplicates Z: 18 17.981 1.922 0.386 0.618 1.000 0.647 CB 1.463 25 residues pruned to eliminate duplicates Z: 12 17.150 2.024 0.367 0.679 1.000 0.727 CB 1.586 12 residues pruned to eliminate duplicates Z: 12 14.587 2.042 0.046 0.731 1.000 0.909 CB 1.674 12 residues pruned to eliminate duplicates Z: 8 3.890 1.878 0.321 0.282 0.857 0.429 CB 0.884 6 residues pruned to eliminate duplicates Z: 9 10.858 1.761 0.578 0.751 0.875 0.500 CB 1.262 10 residues pruned to eliminate duplicates Z: 7 14.569 2.107 0.563 0.749 1.000 0.667 CB 1.445 7 residues pruned to eliminate duplicates Z: 8 6.195 1.996 0.402 0.498 0.714 0.286 CB 1.174 7 residues pruned to eliminate duplicates Z: 8 11.529 1.961 0.687 0.709 1.000 0.286 CB 1.090 9 residues pruned to eliminate duplicates Z: 6 14.757 2.282 0.464 0.743 1.000 0.400 CB 1.589 6 residues pruned to eliminate duplicates Z: 8 12.767 2.017 0.296 0.718 1.000 0.571 CB 1.516 8 residues pruned to eliminate duplicates Z: 7 6.774 1.558 0.660 0.324 1.000 0.667 CA 1.297 7 residues pruned to eliminate duplicates Z: 8 7.775 1.716 0.533 0.321 1.000 0.429 O 1.360 8 residues pruned to eliminate duplicates Z: 7 8.283 2.010 0.736 0.419 0.667 0.500 CB 1.581 7 residues pruned to eliminate duplicates Z: 14 9.157 1.442 0.630 0.617 0.923 0.462 CB 1.048 14 residues pruned to eliminate duplicates Z: 10 7.152 1.510 0.503 0.628 1.000 0.889 CB 0.931 10 residues pruned to eliminate duplicates Z: 12 9.655 1.500 0.632 0.667 0.909 0.727 CB 1.121 12 residues pruned to eliminate duplicates Z: 10 11.516 1.602 0.668 0.884 1.000 0.778 CB 1.037 10 residues pruned to eliminate duplicates Z: 12 9.821 1.731 0.526 0.598 1.000 0.727 CB 1.021 12 residues pruned to eliminate duplicates Z: 7 4.711 1.364 0.271 0.524 1.000 0.667 N 1.083 7 residues pruned to eliminate duplicates Z: 11 8.827 1.669 0.472 0.584 1.000 0.700 CB 1.047 11 residues pruned to eliminate duplicates Z: 13 9.876 1.574 0.723 0.577 1.000 0.667 CB 0.975 12 residues pruned to eliminate duplicates Z: 11 21.079 2.124 0.543 0.900 1.000 0.900 CA 1.452 11 residues pruned to eliminate duplicates Z: 18 14.251 1.922 0.593 0.557 0.765 0.647 CB 1.398 18 residues pruned to eliminate duplicates Z: 16 13.556 1.886 0.294 0.615 0.933 0.600 CB 1.378 16 residues pruned to eliminate duplicates Z: 16 17.362 1.919 0.370 0.667 0.933 0.533 CA 1.566 19 residues pruned to eliminate duplicates Z: 8 8.306 2.115 0.054 0.783 0.714 0.429 CB 1.537 8 residues pruned to eliminate duplicates Z: 24 15.668 1.688 0.573 0.608 0.870 0.522 CB 1.277 24 residues pruned to eliminate duplicates Z: 16 18.219 1.877 0.424 0.686 0.933 0.533 CB 1.590 16 residues pruned to eliminate duplicates Z: 15 14.719 1.921 0.399 0.650 0.857 0.357 CB 1.485 15 residues pruned to eliminate duplicates Z: 15 19.114 1.993 0.426 0.684 0.929 0.714 CB 1.635 15 residues pruned to eliminate duplicates Z: 16 22.348 2.073 0.488 0.713 1.000 0.733 CA 1.542 15 residues pruned to eliminate duplicates Z: 7 3.601 1.495 0.080 0.347 1.000 0.333 CA 1.075 Z: 16 20.479 1.875 1.124 0.698 0.867 0.600 CA 1.278 23 residues pruned to eliminate duplicates Z: 14 18.874 2.013 0.588 0.692 0.923 0.692 CA 1.489 14 residues pruned to eliminate duplicates Z: 16 24.486 2.108 0.627 0.665 1.000 0.667 CA 1.582 17 residues pruned to eliminate duplicates Z: 11 19.452 2.116 0.753 0.814 0.900 0.700 CA 1.403 11 residues pruned to eliminate duplicates Z: 15 24.201 2.194 0.476 0.758 1.000 0.571 CA 1.587 15 residues pruned to eliminate duplicates Z: 16 17.400 2.090 0.567 0.531 0.867 0.667 CA 1.535 16 residues pruned to eliminate duplicates Z: 15 22.389 2.230 0.553 0.647 1.000 0.571 CA 1.507 15 residues pruned to eliminate duplicates Z: 19 19.701 2.050 0.641 0.489 0.833 0.500 CA 1.675 19 residues pruned to eliminate duplicates Z: 16 22.527 2.065 0.550 0.685 1.000 0.600 CA 1.534 16 residues pruned to eliminate duplicates Z: 20 19.212 2.040 0.557 0.575 0.895 0.368 CB 1.443 20 residues pruned to eliminate duplicates Z: 18 17.293 1.940 0.741 0.588 0.824 0.471 N 1.387 18 residues pruned to eliminate duplicates Z: 18 27.430 2.082 0.802 0.754 1.000 0.471 CB 1.414 18 residues pruned to eliminate duplicates Z: 19 22.553 2.044 0.607 0.739 0.944 0.667 CB 1.383 20 residues pruned to eliminate duplicates Z: 6 4.038 1.687 0.465 0.413 0.800 0.400 CA 1.000 6 residues pruned to eliminate duplicates Z: 20 18.654 2.029 0.673 0.500 0.842 0.579 CB 1.497 20 residues pruned to eliminate duplicates Z: 11 17.032 2.012 0.971 0.511 0.900 0.600 CA 1.492 11 residues pruned to eliminate duplicates Z: 6 3.963 1.680 0.564 0.249 1.000 0.600 CA 0.900 6 residues pruned to eliminate duplicates Z: 16 14.767 1.853 0.673 0.451 0.933 0.467 CB 1.386 16 residues pruned to eliminate duplicates Z: 13 20.435 2.003 0.837 0.563 0.917 0.750 CB 1.645 13 residues pruned to eliminate duplicates Z: 6 5.398 1.860 1.080 0.367 0.600 0.400 CA 1.200 6 0.879 1.369 0.156 0.256 0.800 0.400 N 0.411 ? Z: 8 3.862 1.796 0.307 0.452 0.714 0.286 CB 0.915 8 residues pruned to eliminate duplicates Z: 12 11.218 2.101 0.407 0.481 0.818 0.455 N 1.425 12 residues pruned to eliminate duplicates Z: 19 17.177 2.157 0.565 0.402 0.833 0.556 CB 1.596 25 residues pruned to eliminate duplicates Z: 25 17.559 1.992 0.570 0.377 0.833 0.542 CB 1.569 25 residues pruned to eliminate duplicates Z: 12 11.046 2.140 0.429 0.390 0.818 0.545 CB 1.496 12 residues pruned to eliminate duplicates Z: 10 11.659 2.130 0.305 0.542 0.889 0.667 CA 1.509 10 residues pruned to eliminate duplicates Z: 20 20.601 2.105 0.605 0.461 0.947 0.684 CA 1.536 20 residues pruned to eliminate duplicates Z: 7 9.394 2.159 0.699 0.363 0.833 0.667 CB 1.453 7 residues pruned to eliminate duplicates Z: 7 11.320 2.133 0.574 0.470 1.000 0.833 CA 1.420 8 residues pruned to eliminate duplicates Z: 17 26.933 2.272 0.519 0.806 0.938 0.625 CB 1.593 17 residues pruned to eliminate duplicates Z: 17 26.271 2.285 0.604 0.658 1.000 0.812 CB 1.548 14 residues pruned to eliminate duplicates Z: 18 23.908 2.118 0.387 0.900 1.000 0.882 CB 1.410 18 residues pruned to eliminate duplicates Z: 13 10.890 1.995 0.290 0.534 0.917 0.583 CB 1.289 9 residues pruned to eliminate duplicates Z: 16 30.041 2.268 0.610 0.860 1.000 0.800 CB 1.562 40 residues pruned to eliminate duplicates Z: 17 23.736 2.193 0.484 0.869 0.938 0.750 CB 1.420 17 residues pruned to eliminate duplicates Z: 29 21.807 2.121 0.397 0.609 0.964 0.571 CB 1.300 29 residues pruned to eliminate duplicates Z: 19 27.825 2.279 0.592 0.734 1.000 0.722 CB 1.464 19 residues pruned to eliminate duplicates Z: 16 27.410 2.260 0.693 0.868 0.933 0.333 CB 1.449 16 residues pruned to eliminate duplicates Z: 17 32.114 2.201 0.784 0.881 1.000 0.688 CB 1.480 17 residues pruned to eliminate duplicates Z: 19 20.283 2.200 0.577 0.584 0.944 0.444 CB 1.346 19 residues pruned to eliminate duplicates Z: 28 12.918 2.048 0.281 0.450 0.852 0.519 CB 1.170 28 residues pruned to eliminate duplicates Z: 16 17.383 2.129 0.501 0.602 0.933 0.667 CB 1.365 10 residues pruned to eliminate duplicates Z: 15 38.389 2.331 0.860 0.914 1.000 0.857 CB 1.674 23 residues pruned to eliminate duplicates Z: 16 32.345 2.262 0.715 0.891 0.933 0.733 CB 1.657 16 residues pruned to eliminate duplicates Z: 11 15.317 2.004 0.266 0.798 1.000 0.800 CA 1.471 11 residues pruned to eliminate duplicates Z: 11 21.194 1.993 0.869 0.799 0.900 0.800 CB 1.540 11 residues pruned to eliminate duplicates Z: 12 16.175 1.970 0.443 0.716 0.909 0.636 CB 1.552 12 residues pruned to eliminate duplicates Z: 10 19.349 2.142 0.459 0.896 0.889 0.889 CA 1.664 10 residues pruned to eliminate duplicates Z: 11 17.447 2.032 0.478 0.700 0.900 0.700 N 1.700 11 residues pruned to eliminate duplicates Z: 10 17.697 2.084 0.553 0.777 0.889 0.556 CA 1.606 10 residues pruned to eliminate duplicates Z: 10 13.665 2.165 0.272 0.771 0.778 0.556 CA 1.673 10 residues pruned to eliminate duplicates Z: 9 4.439 1.788 0.234 0.336 0.875 0.375 CB 0.972 Z: 11 18.439 1.983 0.415 0.692 1.000 0.700 O 1.744 11 residues pruned to eliminate duplicates Z: 19 20.923 1.950 0.668 0.564 0.833 0.611 CA 1.709 28 residues pruned to eliminate duplicates Z: 20 20.500 2.003 0.641 0.686 0.895 0.737 CB 1.348 20 residues pruned to eliminate duplicates Z: 23 20.468 1.903 0.715 0.616 0.955 0.636 CB 1.255 23 residues pruned to eliminate duplicates Z: 19 24.595 2.041 0.765 0.797 0.944 0.667 CB 1.314 19 residues pruned to eliminate duplicates Z: 20 22.359 1.972 0.717 0.729 0.895 0.789 CB 1.377 20 residues pruned to eliminate duplicates Z: 22 24.586 2.013 0.670 0.597 0.905 0.667 CB 1.608 22 residues pruned to eliminate duplicates Z: 19 30.137 2.032 0.812 0.724 0.944 0.389 CB 1.669 20 residues pruned to eliminate duplicates Z: 11 19.880 2.068 0.654 0.856 0.800 0.400 CB 1.696 11 residues pruned to eliminate duplicates Z: 20 23.375 1.979 0.692 0.699 0.947 0.842 CB 1.410 20 residues pruned to eliminate duplicates Z: 21 19.385 1.788 0.542 0.711 1.000 0.550 CB 1.298 21 residues pruned to eliminate duplicates Z: 10 7.520 1.695 0.286 0.774 0.889 0.556 CB 1.015 10 residues pruned to eliminate duplicates Z: 6 6.839 1.839 0.216 0.649 1.000 0.800 CB 1.191 6 residues pruned to eliminate duplicates Z: 8 3.873 1.821 -0.006 0.659 0.857 0.714 CB 0.814 8 residues pruned to eliminate duplicates Z: 8 5.740 1.790 0.443 0.821 1.000 0.714 CB 0.636 8 residues pruned to eliminate duplicates Z: 8 8.964 1.871 0.526 0.862 1.000 1.000 CB 0.872 8 residues pruned to eliminate duplicates Z: 10 6.480 1.626 0.460 0.742 0.889 0.667 CB 0.824 10 residues pruned to eliminate duplicates Z: 22 13.851 1.984 0.551 0.520 0.762 0.524 CB 1.264 39 residues pruned to eliminate duplicates Z: 14 20.623 2.120 0.575 0.841 0.923 0.769 CB 1.383 14 residues pruned to eliminate duplicates Z: 25 20.838 1.984 0.638 0.584 0.958 0.625 CB 1.260 24 residues pruned to eliminate duplicates Z: 15 20.849 2.010 0.877 0.837 0.929 0.643 CB 1.189 15 residues pruned to eliminate duplicates Z: 15 19.042 2.047 0.800 0.727 0.857 0.500 CB 1.313 16 residues pruned to eliminate duplicates Z: 10 24.164 2.209 0.723 0.815 1.000 0.556 CA 1.610 10 residues pruned to eliminate duplicates Z: 20 17.336 2.064 0.636 0.625 0.895 0.474 CB 1.171 20 residues pruned to eliminate duplicates Z: 20 22.716 2.027 0.700 0.586 0.947 0.474 CB 1.470 24 residues pruned to eliminate duplicates Z: 15 23.206 2.003 0.951 0.812 0.929 0.571 CB 1.302 15 residues pruned to eliminate duplicates Z: 14 27.300 2.136 0.914 0.870 1.000 0.769 CA 1.352 14 residues pruned to eliminate duplicates Z: 21 22.921 2.088 0.660 0.685 0.950 0.700 CB 1.313 21 residues pruned to eliminate duplicates Z: 23 21.253 1.984 0.716 0.612 0.955 0.545 CB 1.254 23 residues pruned to eliminate duplicates Z: 6 3.650 1.490 0.304 0.293 1.000 0.400 CB 1.059 Z: 7 3.105 1.327 0.250 0.168 1.000 0.167 O 1.145 6 residues pruned to eliminate duplicates 269 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 6 D: 6 E: 22 F: 12 G: 6 H: 10 I: 7 J: 9 K: 7 L: 8 M: 13 N: 16 O: 17 P: 20 Q: 9 R: 21 S: 11 T: 19 U: 8 V: 23 CC for partial structure against native data = 24.05 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.477, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.586, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2520 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 495 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 24.423 2.204 0.297 0.907 1.000 0.933 CB 1.568 B: 14 31.164 2.188 1.023 0.865 1.000 0.538 CB 1.430 C: 10 21.984 2.236 0.514 0.896 1.000 0.889 CA 1.551 D: 11 22.228 2.131 0.534 0.889 1.000 0.600 CA 1.549 10 residues pruned to eliminate duplicates E: 12 15.220 1.886 0.370 0.800 0.909 0.727 CA 1.502 F: 16 18.330 2.207 0.233 0.836 0.933 0.733 CB 1.395 16 residues pruned to eliminate duplicates G: 17 33.477 2.212 0.711 0.907 1.000 0.938 CB 1.572 16 residues pruned to eliminate duplicates H: 10 22.705 2.257 0.678 0.848 0.889 0.778 CA 1.668 I: 11 15.585 2.072 0.299 0.756 0.900 0.700 CB 1.620 11 residues pruned to eliminate duplicates J: 15 29.238 2.101 0.976 0.842 0.929 0.429 CB 1.510 15 residues pruned to eliminate duplicates K: 15 40.122 2.367 0.778 0.950 1.000 0.929 CB 1.758 17 residues pruned to eliminate duplicates L: 18 35.548 2.151 0.882 0.893 1.000 0.824 CB 1.529 16 residues pruned to eliminate duplicates M: 16 35.382 2.295 0.669 0.915 1.000 0.867 CB 1.686 16 residues pruned to eliminate duplicates N: 7 8.687 1.862 0.555 0.787 1.000 0.833 CB 0.952 O: 11 18.992 2.007 0.420 0.839 1.000 0.800 CA 1.574 11 residues pruned to eliminate duplicates P: 11 26.690 2.242 0.886 0.901 0.900 0.700 CB 1.583 10 residues pruned to eliminate duplicates Q: 11 23.923 2.235 0.720 0.917 0.900 0.600 CA 1.544 R: 16 28.544 2.270 0.436 0.916 1.000 0.800 CB 1.597 16 residues pruned to eliminate duplicates S: 10 27.901 2.249 0.716 0.867 1.000 0.778 CA 1.762 10 residues pruned to eliminate duplicates T: 9 8.421 1.776 0.441 0.501 0.750 0.625 CB 1.548 U: 16 25.125 2.006 0.949 0.845 1.000 0.667 CB 1.234 15 residues pruned to eliminate duplicates V: 13 17.492 1.903 0.398 0.814 0.917 0.833 CB 1.575 11 residues pruned to eliminate duplicates W: 12 27.736 2.193 0.853 0.890 0.909 0.636 CA 1.628 11 residues pruned to eliminate duplicates X: 11 19.577 2.028 0.747 0.896 0.900 0.700 CA 1.391 Y: 11 34.751 2.273 0.959 0.919 1.000 0.700 CB 1.739 11 residues pruned to eliminate duplicates Z: 11 22.402 2.104 0.518 0.871 0.900 0.800 CA 1.797 12 residues pruned to eliminate duplicates Z: 8 12.815 1.853 0.699 0.853 0.857 0.429 CB 1.327 Z: 17 19.862 2.201 0.228 0.835 0.938 0.875 CB 1.468 17 residues pruned to eliminate duplicates 7 1.644 1.706 0.360 0.361 0.667 0.500 CB 0.504 ? Z: 11 22.218 2.230 0.653 0.902 0.900 0.900 CA 1.511 11 residues pruned to eliminate duplicates Z: 11 23.020 2.099 0.898 0.897 0.900 0.800 CA 1.453 11 residues pruned to eliminate duplicates Z: 12 22.600 2.013 0.509 0.836 1.000 0.636 CB 1.680 13 residues pruned to eliminate duplicates Z: 9 9.243 1.980 0.210 0.511 0.875 0.625 CB 1.541 Z: 11 23.445 2.216 0.649 0.881 0.900 0.900 CB 1.632 11 residues pruned to eliminate duplicates Z: 10 21.896 2.200 0.513 0.899 1.000 0.667 CA 1.568 10 residues pruned to eliminate duplicates Z: 15 28.494 2.091 0.760 0.829 1.000 0.714 CA 1.557 15 residues pruned to eliminate duplicates Z: 10 16.132 2.093 0.366 0.846 0.889 0.778 CB 1.572 10 residues pruned to eliminate duplicates Z: 10 18.186 2.095 0.411 0.911 1.000 1.000 CB 1.453 Z: 16 28.559 2.085 0.894 0.864 0.933 0.867 CA 1.467 16 residues pruned to eliminate duplicates Z: 13 15.402 1.826 0.389 0.873 1.000 0.750 CB 1.277 Z: 10 11.970 1.981 0.192 0.847 0.889 0.667 CB 1.411 10 residues pruned to eliminate duplicates Z: 8 6.835 1.778 0.158 0.507 0.857 0.714 CB 1.455 Z: 6 4.279 1.643 0.187 0.436 0.800 0.800 CB 1.310 Z: 16 34.913 2.289 0.811 0.891 1.000 0.733 CB 1.564 16 residues pruned to eliminate duplicates Z: 10 22.127 2.159 0.492 0.859 1.000 0.667 CA 1.684 10 residues pruned to eliminate duplicates Z: 18 23.890 2.182 0.782 0.476 0.882 0.765 CB 1.730 Z: 7 4.546 1.663 0.252 0.554 1.000 0.500 CB 0.845 Z: 18 31.011 2.154 0.790 0.898 1.000 0.765 CB 1.395 18 residues pruned to eliminate duplicates Z: 11 24.904 2.262 0.516 0.905 1.000 1.000 CA 1.635 11 residues pruned to eliminate duplicates Z: 12 19.539 2.024 0.880 0.651 1.000 0.636 CB 1.345 9 residues pruned to eliminate duplicates Z: 15 31.361 2.109 1.001 0.906 1.000 0.571 CB 1.412 15 residues pruned to eliminate duplicates Z: 12 11.475 2.056 0.478 0.361 0.818 0.545 CB 1.617 11 residues pruned to eliminate duplicates Z: 7 4.269 1.668 0.392 0.465 0.667 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 13 20.533 1.967 0.740 0.816 1.000 0.583 CA 1.315 11 residues pruned to eliminate duplicates Z: 12 22.540 2.003 0.733 0.876 1.000 0.636 CA 1.423 12 residues pruned to eliminate duplicates Z: 11 25.841 2.242 0.550 0.916 1.000 0.600 CA 1.660 11 residues pruned to eliminate duplicates Z: 10 20.239 2.323 0.225 0.905 1.000 0.889 CA 1.689 10 residues pruned to eliminate duplicates Z: 16 30.968 2.237 0.713 0.872 0.933 0.533 CB 1.629 16 residues pruned to eliminate duplicates Z: 13 19.094 1.971 0.705 0.859 0.917 0.917 CA 1.317 13 residues pruned to eliminate duplicates Z: 15 24.405 2.025 1.131 0.899 0.929 0.214 CB 1.164 15 residues pruned to eliminate duplicates Z: 14 13.061 1.779 1.005 0.546 0.846 0.692 CB 1.147 14 residues pruned to eliminate duplicates Z: 7 12.714 2.114 0.980 0.844 1.000 0.833 CB 0.923 8 residues pruned to eliminate duplicates Z: 12 27.626 2.047 1.015 0.886 1.000 0.636 CB 1.457 12 residues pruned to eliminate duplicates Z: 11 20.861 2.078 0.550 0.886 1.000 0.900 CA 1.478 11 residues pruned to eliminate duplicates Z: 9 17.790 1.998 0.696 0.882 1.000 0.750 CA 1.343 9 residues pruned to eliminate duplicates Z: 15 23.245 2.225 0.299 0.896 1.000 0.929 CB 1.540 15 residues pruned to eliminate duplicates Z: 17 26.894 2.022 0.627 0.911 1.000 0.812 CA 1.448 16 residues pruned to eliminate duplicates Z: 7 3.262 1.509 0.651 0.249 0.667 0.333 CA 1.070 Z: 11 19.491 2.128 0.597 0.894 1.000 0.700 CB 1.301 11 residues pruned to eliminate duplicates Z: 10 25.079 2.252 0.778 0.872 0.889 0.778 CB 1.711 11 residues pruned to eliminate duplicates Z: 16 32.350 2.051 0.854 0.899 1.000 0.933 CA 1.570 17 residues pruned to eliminate duplicates Z: 6 9.292 2.142 0.969 0.558 0.800 0.600 CB 1.164 Z: 6 5.641 1.783 0.585 0.659 0.800 0.600 CB 0.962 Z: 16 23.483 2.138 0.550 0.729 0.933 0.733 CB 1.596 16 residues pruned to eliminate duplicates Z: 9 7.306 1.812 0.383 0.603 0.750 0.500 CA 1.246 6 residues pruned to eliminate duplicates Z: 13 19.465 1.840 0.662 0.882 1.000 0.417 CB 1.330 13 residues pruned to eliminate duplicates Z: 20 26.669 2.085 0.752 0.792 0.947 0.737 CB 1.369 12 residues pruned to eliminate duplicates Z: 9 6.642 1.743 0.320 0.709 0.875 0.875 CB 0.964 8 residues pruned to eliminate duplicates Z: 10 15.179 2.102 0.194 0.829 0.889 0.667 CA 1.707 10 residues pruned to eliminate duplicates Z: 10 15.532 1.849 0.927 0.623 0.889 0.556 CB 1.456 Z: 16 27.213 2.019 0.643 0.901 1.000 0.933 CA 1.512 16 residues pruned to eliminate duplicates Z: 10 19.126 2.186 0.199 0.902 1.000 0.667 CB 1.735 10 residues pruned to eliminate duplicates Z: 9 9.531 2.046 0.352 0.464 0.750 0.750 O 1.685 9 residues pruned to eliminate duplicates Z: 13 18.945 1.990 0.978 0.571 0.917 0.583 CB 1.416 13 residues pruned to eliminate duplicates Z: 10 5.821 1.687 0.261 0.452 0.778 0.667 N 1.232 10 residues pruned to eliminate duplicates Z: 12 21.294 1.995 0.869 0.835 0.909 0.545 CA 1.419 12 residues pruned to eliminate duplicates Z: 7 4.497 1.880 -0.042 0.604 1.000 0.500 CB 0.924 Z: 11 17.916 1.812 0.807 0.899 1.000 0.900 CA 1.237 11 residues pruned to eliminate duplicates Z: 11 20.823 2.151 0.806 0.819 0.900 0.600 CA 1.429 11 residues pruned to eliminate duplicates Z: 16 27.416 2.069 0.697 0.867 1.000 0.800 CB 1.475 16 residues pruned to eliminate duplicates Z: 9 7.902 1.801 0.440 0.459 0.750 0.625 N 1.498 9 residues pruned to eliminate duplicates Z: 13 31.446 1.993 1.177 0.893 1.000 0.667 CA 1.503 13 residues pruned to eliminate duplicates Z: 19 13.908 1.931 0.197 0.596 0.889 0.778 CB 1.456 19 residues pruned to eliminate duplicates Z: 29 12.223 1.927 0.302 0.454 0.786 0.607 CB 1.228 29 residues pruned to eliminate duplicates Z: 16 30.161 2.028 0.859 0.855 1.000 0.867 CA 1.524 16 residues pruned to eliminate duplicates Z: 16 8.310 1.647 0.542 0.451 0.800 0.600 CB 1.110 Z: 9 5.927 1.938 0.324 0.426 0.750 0.375 CA 1.175 Z: 9 4.419 1.728 -0.105 0.530 0.750 0.500 CB 1.308 Z: 27 26.009 2.038 0.759 0.633 0.885 0.731 CB 1.419 24 residues pruned to eliminate duplicates Z: 7 8.796 1.859 0.709 0.531 0.833 0.833 CA 1.315 Z: 12 19.757 1.947 0.551 0.866 1.000 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 14 30.241 2.215 0.911 0.864 1.000 0.769 CB 1.453 14 residues pruned to eliminate duplicates Z: 12 23.463 2.046 0.717 0.906 0.909 0.818 CA 1.576 13 residues pruned to eliminate duplicates Z: 10 17.478 1.931 0.475 0.847 0.889 0.667 N 1.708 10 residues pruned to eliminate duplicates Z: 10 24.351 2.231 0.725 0.910 1.000 0.889 CA 1.495 10 residues pruned to eliminate duplicates Z: 7 6.556 1.873 0.095 0.546 1.000 0.667 CB 1.248 6 residues pruned to eliminate duplicates Z: 12 18.960 1.983 0.501 0.894 0.909 0.455 N 1.516 12 residues pruned to eliminate duplicates Z: 12 13.566 1.950 1.006 0.427 0.909 0.636 CB 1.241 12 residues pruned to eliminate duplicates Z: 6 5.773 1.532 0.447 0.676 0.800 0.600 CB 1.238 Z: 20 18.746 1.992 0.291 0.677 0.947 0.842 CB 1.500 13 residues pruned to eliminate duplicates Z: 22 19.009 2.009 0.579 0.579 0.810 0.571 CB 1.496 22 residues pruned to eliminate duplicates Z: 11 22.769 2.005 0.942 0.841 1.000 0.500 CB 1.380 16 residues pruned to eliminate duplicates Z: 12 19.147 2.015 0.844 0.886 0.909 0.818 CA 1.233 11 residues pruned to eliminate duplicates Z: 16 34.256 2.298 0.746 0.937 1.000 0.933 CB 1.533 16 residues pruned to eliminate duplicates Z: 8 8.275 1.901 0.508 0.680 0.857 0.714 CB 1.079 7 residues pruned to eliminate duplicates Z: 19 15.601 1.921 0.314 0.659 0.944 0.556 CB 1.332 13 residues pruned to eliminate duplicates Z: 14 13.295 1.726 0.582 0.596 0.846 0.692 CB 1.456 7 residues pruned to eliminate duplicates Z: 21 31.151 2.074 0.851 0.736 0.950 0.650 CB 1.545 15 residues pruned to eliminate duplicates Z: 10 7.773 1.660 0.594 0.427 0.778 0.444 O 1.358 10 residues pruned to eliminate duplicates Z: 12 12.397 1.872 0.565 0.564 0.909 0.727 CB 1.319 12 residues pruned to eliminate duplicates Z: 20 19.553 2.059 0.681 0.440 0.895 0.579 N 1.542 20 residues pruned to eliminate duplicates Z: 12 21.031 1.982 0.650 0.914 1.000 0.727 CB 1.371 12 residues pruned to eliminate duplicates Z: 12 6.383 1.535 0.613 0.377 0.727 0.545 CB 1.219 Z: 6 3.956 1.570 0.179 0.487 0.800 0.800 CB 1.211 6 residues pruned to eliminate duplicates Z: 18 21.796 2.036 0.526 0.743 0.941 0.588 CB 1.454 18 residues pruned to eliminate duplicates Z: 13 18.975 1.985 0.610 0.862 0.917 0.750 CA 1.373 12 residues pruned to eliminate duplicates Z: 11 8.842 1.742 0.462 0.501 0.700 0.600 C 1.566 11 residues pruned to eliminate duplicates 6 1.077 1.869 0.013 0.512 0.600 0.600 CB 0.419 ? Z: 10 27.283 2.249 0.820 0.892 1.000 0.667 CA 1.596 10 residues pruned to eliminate duplicates Z: 11 7.344 1.790 0.325 0.602 0.800 0.700 CB 1.111 11 residues pruned to eliminate duplicates Z: 14 11.687 1.760 0.552 0.598 1.000 0.692 CB 1.081 8 residues pruned to eliminate duplicates Z: 8 5.718 1.669 0.320 0.465 0.857 0.571 N 1.186 Z: 14 7.685 1.533 0.399 0.361 0.923 0.462 CB 1.250 10 residues pruned to eliminate duplicates Z: 7 7.388 1.775 0.097 0.574 1.000 0.667 CB 1.442 Z: 18 21.677 1.948 0.797 0.675 0.824 0.471 CA 1.552 13 residues pruned to eliminate duplicates Z: 16 23.241 2.069 0.578 0.889 1.000 0.867 CB 1.323 16 residues pruned to eliminate duplicates Z: 18 31.912 2.189 0.654 0.870 1.000 0.824 CA 1.561 18 residues pruned to eliminate duplicates Z: 13 19.859 1.832 0.675 0.902 1.000 0.833 CB 1.333 13 residues pruned to eliminate duplicates Z: 7 3.853 1.502 0.854 0.236 0.667 0.500 CA 1.151 Z: 8 7.656 1.861 0.272 0.899 1.000 1.000 CB 0.874 Z: 13 24.253 1.982 0.755 0.848 1.000 0.833 CB 1.493 13 residues pruned to eliminate duplicates Z: 11 17.242 2.078 0.526 0.881 0.900 0.800 CA 1.384 11 residues pruned to eliminate duplicates Z: 12 22.083 1.962 0.547 0.859 1.000 0.727 CB 1.614 11 residues pruned to eliminate duplicates Z: 6 6.992 2.140 0.336 0.592 0.800 0.600 CB 1.252 6 residues pruned to eliminate duplicates Z: 8 6.705 1.815 0.266 0.452 0.857 0.571 CB 1.351 15 residues pruned to eliminate duplicates Z: 14 5.710 1.836 0.053 0.347 0.769 0.538 CB 1.257 7 residues pruned to eliminate duplicates Z: 12 21.396 1.934 0.670 0.886 1.000 0.727 CB 1.441 12 residues pruned to eliminate duplicates Z: 12 24.623 2.145 0.538 0.907 1.000 0.727 CA 1.600 12 residues pruned to eliminate duplicates Z: 8 7.069 1.835 0.126 0.514 0.857 0.429 CB 1.489 Z: 12 12.264 1.930 0.697 0.619 0.909 0.818 CB 1.110 12 residues pruned to eliminate duplicates Z: 7 7.342 1.489 0.463 0.717 1.000 0.500 CA 1.131 7 residues pruned to eliminate duplicates Z: 11 7.360 1.661 0.524 0.318 1.000 0.400 CB 1.125 Z: 12 18.140 1.865 0.659 0.862 1.000 0.545 CB 1.298 12 residues pruned to eliminate duplicates Z: 11 2.947 1.688 0.127 0.376 0.800 0.600 CB 0.700 Z: 9 16.084 1.912 0.708 0.905 1.000 0.625 CB 1.239 9 residues pruned to eliminate duplicates Z: 12 17.399 1.912 0.599 0.890 1.000 0.727 CB 1.234 12 residues pruned to eliminate duplicates Z: 8 7.217 1.688 0.938 0.411 0.714 0.571 CB 1.282 15 residues pruned to eliminate duplicates Z: 12 5.402 1.628 0.298 0.303 0.727 0.364 CB 1.320 6 residues pruned to eliminate duplicates Z: 7 15.022 1.997 0.723 0.829 1.000 0.667 CB 1.341 8 residues pruned to eliminate duplicates Z: 13 17.828 1.817 0.464 0.802 1.000 0.833 CA 1.486 13 residues pruned to eliminate duplicates Z: 22 20.692 2.019 0.906 0.542 0.857 0.619 CB 1.313 22 residues pruned to eliminate duplicates Z: 11 8.942 1.772 0.421 0.518 0.900 0.500 CB 1.227 13 residues pruned to eliminate duplicates Z: 19 18.048 1.934 0.479 0.655 0.944 0.667 CB 1.363 19 residues pruned to eliminate duplicates Z: 14 8.880 1.846 0.210 0.634 0.769 0.692 CB 1.264 14 residues pruned to eliminate duplicates Z: 15 6.876 1.680 0.367 0.350 0.714 0.429 CB 1.318 15 residues pruned to eliminate duplicates Z: 9 3.868 1.308 0.161 0.362 1.000 0.625 O 1.045 7 residues pruned to eliminate duplicates Z: 12 18.219 1.926 0.454 0.904 1.000 0.727 CB 1.397 12 residues pruned to eliminate duplicates Z: 12 10.675 1.875 0.351 0.542 0.818 0.818 CB 1.491 12 residues pruned to eliminate duplicates Z: 6 7.152 1.449 0.482 0.737 1.000 0.600 CB 1.204 Z: 8 13.537 1.926 0.605 0.825 1.000 0.857 CB 1.249 8 residues pruned to eliminate duplicates Z: 9 4.885 1.656 0.342 0.484 0.750 0.625 N 1.054 Z: 9 11.235 1.801 0.670 0.599 1.000 0.750 CB 1.201 10 residues pruned to eliminate duplicates Z: 10 4.342 1.401 0.530 0.308 0.778 0.556 CA 1.073 10 residues pruned to eliminate duplicates Z: 7 8.712 2.133 0.582 0.453 0.833 0.500 CB 1.328 6 residues pruned to eliminate duplicates Z: 7 3.713 1.522 -0.036 0.503 0.833 0.667 O 1.236 Z: 8 5.740 1.743 0.097 0.465 0.857 0.429 CA 1.372 8 residues pruned to eliminate duplicates Z: 9 5.511 1.756 0.358 0.430 0.625 0.250 CA 1.405 9 residues pruned to eliminate duplicates Z: 10 5.734 1.875 0.072 0.482 0.889 0.667 CB 1.090 8 residues pruned to eliminate duplicates Z: 9 12.225 1.851 0.326 0.759 1.000 0.625 CA 1.399 9 residues pruned to eliminate duplicates Z: 11 18.194 1.895 0.551 0.911 1.000 0.900 CA 1.387 11 residues pruned to eliminate duplicates Z: 9 2.716 1.550 0.130 0.252 0.750 0.375 CB 0.971 9 residues pruned to eliminate duplicates Z: 16 24.193 2.029 0.886 0.848 0.933 0.733 CA 1.298 20 residues pruned to eliminate duplicates Z: 6 4.932 1.857 0.026 0.854 1.000 0.400 CB 0.855 6 residues pruned to eliminate duplicates Z: 8 6.750 1.815 0.327 0.486 0.857 0.571 CB 1.255 Z: 12 14.674 2.039 0.412 0.861 0.818 0.727 CA 1.381 12 residues pruned to eliminate duplicates Z: 10 16.112 2.051 0.396 0.886 1.000 1.000 CB 1.353 10 residues pruned to eliminate duplicates Z: 8 5.274 1.961 0.258 0.673 1.000 0.857 CB 0.689 8 residues pruned to eliminate duplicates Z: 8 13.575 1.935 0.589 0.573 1.000 0.857 CA 1.556 8 residues pruned to eliminate duplicates Z: 11 22.409 2.108 0.473 0.889 1.000 0.900 CA 1.643 12 residues pruned to eliminate duplicates Z: 8 5.487 1.852 0.135 0.879 0.857 0.857 CB 0.835 8 residues pruned to eliminate duplicates Z: 11 23.167 2.194 0.577 0.885 1.000 0.800 CA 1.529 11 residues pruned to eliminate duplicates Z: 16 31.053 2.095 0.851 0.919 0.933 0.733 CA 1.561 16 residues pruned to eliminate duplicates Z: 12 16.898 1.935 0.442 0.824 0.909 0.818 CB 1.517 12 residues pruned to eliminate duplicates Z: 7 10.241 2.008 0.861 0.508 1.000 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 29 23.978 1.912 0.812 0.621 0.929 0.643 CB 1.257 30 residues pruned to eliminate duplicates Z: 8 5.972 1.878 0.160 0.876 1.000 1.000 CB 0.753 7 residues pruned to eliminate duplicates Z: 8 12.661 1.867 0.450 0.670 1.000 1.000 CB 1.511 8 residues pruned to eliminate duplicates Z: 18 26.981 2.104 0.629 0.723 1.000 0.706 CA 1.562 17 residues pruned to eliminate duplicates Z: 7 2.691 1.253 0.675 0.232 0.833 0.333 CB 0.858 Z: 10 18.709 1.971 0.971 0.887 0.889 0.556 CB 1.302 11 residues pruned to eliminate duplicates Z: 8 4.306 1.602 0.469 0.390 0.714 0.571 CB 1.088 Z: 10 5.853 1.702 0.449 0.311 0.889 0.333 CA 1.097 Z: 18 16.601 1.964 0.790 0.535 0.765 0.706 CA 1.447 18 residues pruned to eliminate duplicates Z: 12 6.952 1.736 0.534 0.414 0.818 0.364 CB 1.053 12 residues pruned to eliminate duplicates Z: 19 23.203 2.036 0.471 0.764 0.944 0.611 CB 1.529 19 residues pruned to eliminate duplicates Z: 26 25.187 2.019 0.754 0.588 0.880 0.680 CB 1.485 25 residues pruned to eliminate duplicates Z: 19 12.614 1.901 0.434 0.455 0.944 0.667 CA 1.209 17 residues pruned to eliminate duplicates Z: 9 4.793 1.622 0.259 0.506 0.875 0.625 O 0.943 Z: 7 11.764 1.989 0.578 0.846 1.000 0.500 CB 1.137 7 residues pruned to eliminate duplicates Z: 8 6.287 1.584 0.495 0.665 1.000 0.714 CB 0.861 8 residues pruned to eliminate duplicates Z: 7 4.357 1.463 0.101 0.786 1.000 0.333 CB 0.859 Z: 8 14.437 2.035 0.456 0.730 1.000 0.857 CA 1.497 8 residues pruned to eliminate duplicates Z: 8 10.009 1.773 0.351 0.765 1.000 0.714 CA 1.248 8 residues pruned to eliminate duplicates Z: 11 15.608 2.112 0.666 0.845 0.800 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 8 4.338 1.478 0.436 0.415 0.857 0.429 CB 0.985 Z: 7 5.140 1.709 0.394 0.542 1.000 0.667 CB 0.845 Z: 19 9.148 1.716 0.464 0.377 0.889 0.444 CB 1.101 13 residues pruned to eliminate duplicates Z: 26 26.448 2.046 0.765 0.636 0.880 0.560 CA 1.465 26 residues pruned to eliminate duplicates Z: 7 10.133 2.029 0.349 0.774 1.000 0.833 CB 1.186 Z: 17 25.682 2.088 0.660 0.742 0.938 0.688 CA 1.591 17 residues pruned to eliminate duplicates Z: 17 7.898 1.727 0.297 0.541 0.812 0.375 CB 1.043 17 residues pruned to eliminate duplicates 7 1.957 1.430 0.645 0.257 0.667 0.500 CB 0.673 ? Z: 7 5.648 1.588 0.355 0.619 1.000 0.667 CA 0.957 Z: 6 2.302 1.324 0.359 0.349 0.800 0.600 N 0.842 Z: 11 18.314 2.018 0.810 0.712 0.900 0.600 CB 1.453 11 residues pruned to eliminate duplicates Z: 6 11.334 1.682 0.927 0.804 1.000 0.600 CA 1.200 6 residues pruned to eliminate duplicates Z: 25 30.318 2.083 0.804 0.626 0.958 0.708 CB 1.526 26 residues pruned to eliminate duplicates Z: 15 15.782 2.010 0.136 0.683 1.000 0.714 CB 1.562 15 residues pruned to eliminate duplicates Z: 7 6.292 1.841 0.223 0.605 0.833 0.667 O 1.239 Z: 14 24.373 1.962 0.771 0.906 1.000 0.692 CA 1.384 13 residues pruned to eliminate duplicates Z: 10 15.989 2.100 0.465 0.843 1.000 0.667 CA 1.291 10 residues pruned to eliminate duplicates Z: 8 7.887 1.858 0.552 0.891 1.000 0.429 CB 0.743 8 residues pruned to eliminate duplicates Z: 12 19.215 1.950 0.671 0.829 1.000 0.636 CB 1.338 13 residues pruned to eliminate duplicates Z: 11 4.873 1.612 0.253 0.543 0.800 0.400 CB 0.914 10 residues pruned to eliminate duplicates Z: 22 16.244 1.933 0.527 0.501 0.905 0.667 CB 1.327 22 residues pruned to eliminate duplicates Z: 9 3.457 1.551 0.093 0.364 0.875 0.500 CB 0.953 3 residues pruned to eliminate duplicates Z: 11 22.268 2.098 0.467 0.919 1.000 0.800 CA 1.613 11 residues pruned to eliminate duplicates Z: 16 31.228 2.091 1.000 0.857 1.000 0.867 CA 1.421 15 residues pruned to eliminate duplicates Z: 16 9.688 1.738 0.504 0.428 0.800 0.533 CA 1.290 19 residues pruned to eliminate duplicates Z: 14 27.556 2.128 0.916 0.876 1.000 0.769 CA 1.363 14 residues pruned to eliminate duplicates Z: 10 7.139 1.794 0.609 0.449 0.778 0.667 CB 1.118 6 residues pruned to eliminate duplicates Z: 11 3.865 1.728 0.463 0.263 0.800 0.500 CB 0.792 Z: 12 14.946 1.867 0.319 0.692 1.000 0.636 CA 1.535 12 residues pruned to eliminate duplicates Z: 9 3.523 1.194 0.444 0.328 0.875 0.375 C 0.998 Z: 11 13.150 1.783 0.919 0.688 0.800 0.300 CB 1.279 11 residues pruned to eliminate duplicates Z: 7 2.954 1.580 -0.047 0.455 0.833 0.667 CB 1.007 Z: 10 15.225 2.179 0.511 0.640 0.889 0.556 CA 1.522 10 residues pruned to eliminate duplicates Z: 25 24.891 2.051 0.572 0.657 0.958 0.500 CB 1.421 25 residues pruned to eliminate duplicates Z: 12 22.606 1.948 0.900 0.763 1.000 0.909 CA 1.457 13 residues pruned to eliminate duplicates Z: 9 3.169 1.300 0.571 0.264 1.000 0.375 CB 0.718 Z: 11 4.801 1.528 0.366 0.368 0.900 0.400 CA 0.932 Using tripeptides from previous cycle as seeds Z: 6 5.078 1.533 0.396 0.299 1.000 0.400 C 1.327 6 residues pruned to eliminate duplicates Z: 7 4.703 1.932 0.210 0.612 0.833 0.667 CB 0.887 7 residues pruned to eliminate duplicates Z: 7 9.656 1.845 0.451 0.806 1.000 0.833 CA 1.128 7 residues pruned to eliminate duplicates Z: 8 8.862 2.024 0.353 0.392 0.857 0.286 CB 1.600 10 residues pruned to eliminate duplicates Z: 6 7.423 1.816 1.083 0.441 1.000 0.600 CA 0.932 Z: 6 3.526 1.663 0.581 0.295 0.800 0.800 CA 0.944 5 residues pruned to eliminate duplicates Z: 12 20.195 2.180 0.268 0.762 1.000 0.909 CA 1.745 12 residues pruned to eliminate duplicates Z: 24 18.310 1.974 0.505 0.519 0.870 0.609 CB 1.450 24 residues pruned to eliminate duplicates Z: 18 14.680 1.810 0.369 0.549 0.882 0.706 CB 1.553 17 residues pruned to eliminate duplicates Z: 11 21.113 2.057 0.482 0.823 1.000 0.900 CA 1.656 12 residues pruned to eliminate duplicates Z: 11 23.382 2.106 0.505 0.817 1.000 0.700 CA 1.771 11 residues pruned to eliminate duplicates Z: 21 20.180 1.920 0.417 0.597 0.950 0.700 CB 1.592 21 residues pruned to eliminate duplicates Z: 19 23.196 2.060 0.324 0.747 1.000 0.833 CB 1.608 19 residues pruned to eliminate duplicates Z: 11 21.126 2.092 0.499 0.853 1.000 0.900 CA 1.575 11 residues pruned to eliminate duplicates Z: 19 21.657 1.995 0.371 0.653 1.000 0.667 CB 1.619 19 residues pruned to eliminate duplicates Z: 17 13.203 1.933 0.416 0.549 0.750 0.562 CB 1.533 17 residues pruned to eliminate duplicates Z: 10 9.773 1.785 0.504 0.788 1.000 0.444 CB 0.942 10 residues pruned to eliminate duplicates Z: 19 12.946 1.576 0.498 0.574 1.000 0.500 CB 1.203 19 residues pruned to eliminate duplicates Z: 8 9.775 1.896 0.442 0.890 0.857 0.429 CB 1.134 8 residues pruned to eliminate duplicates Z: 8 5.242 1.752 0.627 0.609 0.571 0.429 CB 1.097 8 residues pruned to eliminate duplicates Z: 15 16.568 1.782 0.694 0.723 0.929 0.643 CB 1.292 15 residues pruned to eliminate duplicates Z: 13 13.984 1.720 0.762 0.620 0.833 0.583 CA 1.428 13 residues pruned to eliminate duplicates Z: 17 13.622 1.690 0.833 0.613 0.812 0.375 CB 1.216 17 residues pruned to eliminate duplicates Z: 15 19.761 1.776 0.871 0.697 1.000 0.643 CA 1.327 13 residues pruned to eliminate duplicates Z: 13 22.553 1.899 0.762 0.897 1.000 0.833 CA 1.393 14 residues pruned to eliminate duplicates Z: 12 22.528 1.987 0.754 0.885 1.000 0.727 CB 1.407 13 residues pruned to eliminate duplicates Z: 11 11.844 1.935 0.292 0.811 0.900 0.900 CA 1.269 11 residues pruned to eliminate duplicates Z: 10 17.056 2.010 0.571 0.736 1.000 0.556 CA 1.457 10 residues pruned to eliminate duplicates Z: 10 13.285 1.997 0.461 0.731 0.889 0.556 CA 1.388 10 residues pruned to eliminate duplicates Z: 9 10.944 2.096 0.277 0.781 0.875 0.500 CB 1.289 9 residues pruned to eliminate duplicates Z: 9 13.872 2.130 0.286 0.824 0.875 0.625 CB 1.545 8 residues pruned to eliminate duplicates Z: 9 12.873 2.107 -0.032 0.903 1.000 1.000 CA 1.591 9 residues pruned to eliminate duplicates Z: 10 17.188 2.053 0.415 0.861 1.000 0.778 CB 1.449 10 residues pruned to eliminate duplicates Z: 10 17.948 2.096 0.482 0.867 1.000 0.778 CB 1.409 10 residues pruned to eliminate duplicates Z: 6 2.826 1.402 0.486 0.651 0.800 0.600 CB 0.659 6 residues pruned to eliminate duplicates Z: 6 3.238 1.268 1.103 0.424 0.800 0.000 N 0.735 6 residues pruned to eliminate duplicates Z: 10 7.715 1.786 0.586 0.515 0.778 0.333 CA 1.151 10 residues pruned to eliminate duplicates Z: 8 6.740 1.808 0.401 0.710 0.857 0.714 CB 0.970 8 residues pruned to eliminate duplicates Z: 11 8.336 1.761 0.387 0.661 0.900 0.700 CB 1.033 10 residues pruned to eliminate duplicates Z: 8 11.827 2.005 0.747 0.826 0.857 0.429 CB 1.123 8 residues pruned to eliminate duplicates Z: 7 10.411 2.100 0.642 0.760 0.833 0.667 CB 1.174 7 residues pruned to eliminate duplicates Z: 8 7.658 1.869 0.459 0.652 0.857 0.286 CB 1.075 8 residues pruned to eliminate duplicates Z: 10 9.342 1.890 0.550 0.599 1.000 0.667 CB 0.968 10 residues pruned to eliminate duplicates Z: 13 11.308 1.850 0.608 0.531 0.917 0.500 CB 1.160 13 residues pruned to eliminate duplicates Z: 13 11.243 1.841 0.496 0.460 1.000 0.500 CB 1.228 13 residues pruned to eliminate duplicates Z: 6 4.286 1.551 1.051 0.296 0.800 0.800 CA 0.947 6 residues pruned to eliminate duplicates Z: 12 14.215 1.911 0.542 0.663 1.000 0.818 CB 1.250 13 residues pruned to eliminate duplicates Z: 6 3.819 1.500 0.664 0.235 0.800 0.600 C 1.163 Z: 6 4.800 1.483 0.740 0.292 1.000 0.400 N 1.050 Z: 6 4.376 1.569 0.164 0.290 1.000 0.200 O 1.356 6 residues pruned to eliminate duplicates Z: 16 28.693 2.087 0.741 0.757 1.000 0.733 CA 1.622 17 residues pruned to eliminate duplicates Z: 10 11.398 1.924 0.570 0.543 0.778 0.667 CA 1.550 10 residues pruned to eliminate duplicates Z: 14 15.641 2.112 0.378 0.663 0.923 0.846 CA 1.388 14 residues pruned to eliminate duplicates Z: 19 18.905 2.014 0.427 0.602 0.889 0.556 CA 1.583 19 residues pruned to eliminate duplicates Z: 16 23.568 2.099 0.509 0.671 1.000 0.533 CA 1.641 16 residues pruned to eliminate duplicates Z: 17 19.184 1.990 0.592 0.649 0.812 0.625 CA 1.622 17 residues pruned to eliminate duplicates Z: 15 26.704 2.099 0.918 0.733 0.929 0.857 CB 1.548 15 residues pruned to eliminate duplicates Z: 10 27.213 2.262 0.873 0.921 1.000 0.778 CA 1.507 10 residues pruned to eliminate duplicates Z: 11 19.413 1.980 0.892 0.751 0.900 0.700 CB 1.455 11 residues pruned to eliminate duplicates Z: 19 19.077 1.933 0.594 0.610 0.889 0.444 CB 1.479 19 residues pruned to eliminate duplicates Z: 16 25.142 2.026 0.631 0.801 1.000 0.533 CA 1.509 16 residues pruned to eliminate duplicates Z: 18 20.443 1.894 0.777 0.635 0.941 0.353 CA 1.378 18 residues pruned to eliminate duplicates Z: 22 19.371 1.939 0.552 0.589 0.905 0.571 CB 1.426 22 residues pruned to eliminate duplicates Z: 19 21.301 1.965 0.549 0.691 0.944 0.722 CA 1.467 19 residues pruned to eliminate duplicates Z: 15 22.239 2.213 0.622 0.653 0.929 0.714 CA 1.547 15 residues pruned to eliminate duplicates Z: 17 18.103 2.048 0.457 0.631 1.000 0.688 CA 1.342 17 residues pruned to eliminate duplicates Z: 17 28.185 2.130 0.667 0.738 1.000 0.625 CB 1.603 17 residues pruned to eliminate duplicates Z: 16 16.260 2.111 0.499 0.571 0.867 0.533 CA 1.430 16 residues pruned to eliminate duplicates Z: 17 26.477 2.121 0.589 0.739 1.000 0.562 CB 1.585 17 residues pruned to eliminate duplicates Z: 18 24.412 2.127 0.876 0.644 0.882 0.824 CB 1.470 18 residues pruned to eliminate duplicates Z: 17 21.306 2.091 0.570 0.633 0.938 0.562 CB 1.527 17 residues pruned to eliminate duplicates Z: 20 20.932 1.986 0.731 0.588 0.895 0.474 CB 1.435 20 residues pruned to eliminate duplicates Z: 18 23.820 2.144 0.764 0.635 0.882 0.588 CB 1.525 18 residues pruned to eliminate duplicates Z: 18 27.792 2.103 0.765 0.720 0.941 0.471 CB 1.582 18 residues pruned to eliminate duplicates Z: 17 22.299 2.033 0.721 0.760 0.938 0.438 CB 1.349 17 residues pruned to eliminate duplicates Z: 17 22.351 2.106 0.612 0.707 0.938 0.688 CB 1.455 17 residues pruned to eliminate duplicates Z: 13 20.877 1.971 0.936 0.588 0.917 0.583 CB 1.584 13 residues pruned to eliminate duplicates Z: 12 20.817 2.070 0.806 0.582 1.000 0.727 CB 1.551 12 residues pruned to eliminate duplicates Z: 10 20.217 2.068 1.013 0.519 1.000 0.778 CB 1.589 10 residues pruned to eliminate duplicates Z: 13 19.025 1.993 0.839 0.647 0.917 0.667 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 15.913 1.882 0.869 0.501 0.833 0.750 CA 1.566 13 residues pruned to eliminate duplicates Z: 13 18.703 1.993 0.905 0.570 0.917 0.750 CB 1.450 13 residues pruned to eliminate duplicates Z: 6 9.664 1.746 1.068 0.356 1.000 0.400 CA 1.399 6 residues pruned to eliminate duplicates Z: 13 22.455 1.949 0.955 0.674 1.000 0.750 CB 1.448 12 residues pruned to eliminate duplicates Z: 7 2.727 1.606 0.102 0.269 0.667 0.500 N 1.227 7 residues pruned to eliminate duplicates Z: 18 17.890 2.152 0.482 0.426 0.882 0.588 CB 1.665 18 residues pruned to eliminate duplicates Z: 6 3.716 1.528 0.723 0.332 0.800 0.800 CA 0.949 6 residues pruned to eliminate duplicates Z: 18 24.196 2.174 0.826 0.516 0.882 0.588 CB 1.649 18 residues pruned to eliminate duplicates Z: 13 11.198 1.969 0.564 0.296 0.833 0.500 CB 1.582 13 residues pruned to eliminate duplicates Z: 20 18.359 2.126 0.517 0.352 0.895 0.579 N 1.712 20 residues pruned to eliminate duplicates Z: 7 5.757 2.136 0.374 0.417 0.667 0.500 CA 1.310 Z: 6 3.396 1.386 0.351 0.386 1.000 0.800 CA 0.916 6 residues pruned to eliminate duplicates Z: 6 2.625 1.495 0.411 0.310 0.800 0.400 CA 0.859 Z: 17 28.988 2.181 0.725 0.849 0.938 0.750 CB 1.522 17 residues pruned to eliminate duplicates Z: 27 28.194 2.062 0.672 0.637 1.000 0.769 CB 1.411 39 residues pruned to eliminate duplicates Z: 17 31.636 2.215 0.749 0.876 0.938 0.875 CB 1.582 24 residues pruned to eliminate duplicates Z: 18 31.524 2.185 0.563 0.908 1.000 0.882 CB 1.590 20 residues pruned to eliminate duplicates Z: 16 35.197 2.320 0.689 0.899 1.000 0.800 CB 1.658 16 residues pruned to eliminate duplicates Z: 26 29.182 2.119 0.700 0.637 0.960 0.680 CB 1.485 17 residues pruned to eliminate duplicates Z: 17 29.234 2.229 0.524 0.904 1.000 1.000 CB 1.532 17 residues pruned to eliminate duplicates Z: 26 29.800 2.101 0.639 0.670 1.000 0.680 CB 1.479 26 residues pruned to eliminate duplicates Z: 17 33.745 2.230 0.844 0.893 1.000 0.812 CB 1.473 17 residues pruned to eliminate duplicates Z: 25 25.646 2.142 0.500 0.612 0.958 0.542 CB 1.529 25 residues pruned to eliminate duplicates Z: 23 14.548 2.061 0.554 0.460 0.818 0.591 CB 1.232 23 residues pruned to eliminate duplicates Z: 24 30.489 2.184 0.749 0.665 0.957 0.652 CB 1.493 24 residues pruned to eliminate duplicates Z: 25 30.351 2.167 0.683 0.662 1.000 0.708 CB 1.462 25 residues pruned to eliminate duplicates Z: 32 24.172 2.013 0.616 0.568 0.903 0.581 CB 1.384 32 residues pruned to eliminate duplicates Z: 25 31.897 2.157 0.734 0.664 1.000 0.625 CB 1.496 26 residues pruned to eliminate duplicates Z: 19 34.592 2.220 0.855 0.744 1.000 0.722 CA 1.592 23 residues pruned to eliminate duplicates Z: 9 23.912 2.290 0.476 0.882 1.000 0.750 CA 1.809 9 residues pruned to eliminate duplicates Z: 13 20.328 2.124 0.474 0.719 0.917 0.583 CB 1.677 14 residues pruned to eliminate duplicates Z: 11 22.901 2.208 0.470 0.897 0.900 0.700 CA 1.774 11 residues pruned to eliminate duplicates Z: 13 14.368 2.074 0.352 0.645 0.833 0.417 CA 1.551 13 residues pruned to eliminate duplicates Z: 11 20.943 2.262 0.494 0.724 0.900 0.600 CA 1.780 11 residues pruned to eliminate duplicates Z: 13 22.827 2.132 0.648 0.684 1.000 0.583 CB 1.585 10 residues pruned to eliminate duplicates Z: 10 28.880 2.296 1.062 0.877 0.889 0.667 CA 1.662 10 residues pruned to eliminate duplicates Z: 12 20.577 2.203 0.418 0.697 1.000 0.727 CA 1.658 12 residues pruned to eliminate duplicates Z: 13 17.196 2.114 0.424 0.629 0.917 0.417 CB 1.594 13 residues pruned to eliminate duplicates Z: 7 4.542 1.651 0.347 0.593 0.833 0.667 O 0.915 7 residues pruned to eliminate duplicates Z: 19 28.820 2.132 0.742 0.762 0.944 0.667 CB 1.535 20 residues pruned to eliminate duplicates Z: 6 3.094 1.487 0.213 0.521 0.800 0.200 N 0.940 6 residues pruned to eliminate duplicates Z: 21 23.868 2.065 0.663 0.700 0.850 0.550 CB 1.523 21 residues pruned to eliminate duplicates Z: 20 25.130 2.089 0.635 0.733 0.895 0.632 CB 1.530 20 residues pruned to eliminate duplicates Z: 18 26.917 2.096 0.717 0.629 0.941 0.647 CB 1.706 18 residues pruned to eliminate duplicates Z: 20 26.372 2.113 0.663 0.765 0.947 0.684 CB 1.437 20 residues pruned to eliminate duplicates Z: 20 24.054 2.099 0.649 0.672 0.842 0.579 CB 1.616 20 residues pruned to eliminate duplicates Z: 23 19.072 1.907 0.743 0.579 0.864 0.500 CB 1.313 35 residues pruned to eliminate duplicates Z: 20 24.020 2.103 0.730 0.661 0.947 0.632 CB 1.377 20 residues pruned to eliminate duplicates Z: 21 28.346 2.090 0.782 0.757 0.950 0.750 CB 1.425 21 residues pruned to eliminate duplicates Z: 19 27.673 2.121 0.806 0.765 0.944 0.833 CB 1.426 19 residues pruned to eliminate duplicates Z: 20 27.730 2.086 0.813 0.698 0.895 0.737 CB 1.569 20 residues pruned to eliminate duplicates Z: 20 26.101 2.085 0.607 0.790 0.947 0.684 CB 1.462 20 residues pruned to eliminate duplicates Z: 21 27.567 2.050 0.826 0.761 0.950 0.750 CB 1.374 20 residues pruned to eliminate duplicates Z: 6 4.263 1.828 0.142 0.796 1.000 0.800 CB 0.705 Z: 7 4.785 1.854 -0.076 0.882 1.000 1.000 CB 0.825 6 residues pruned to eliminate duplicates Z: 15 30.745 2.117 0.887 0.857 1.000 0.786 CA 1.515 15 residues pruned to eliminate duplicates Z: 24 30.006 2.078 0.880 0.644 0.957 0.522 CA 1.464 24 residues pruned to eliminate duplicates Z: 26 26.234 2.039 0.739 0.651 0.880 0.640 CB 1.461 26 residues pruned to eliminate duplicates Z: 28 26.333 1.998 0.734 0.642 0.889 0.593 CB 1.441 28 residues pruned to eliminate duplicates Z: 26 26.149 2.041 0.715 0.616 0.880 0.480 CB 1.521 26 residues pruned to eliminate duplicates Z: 25 23.928 2.067 0.686 0.631 0.833 0.583 CB 1.486 25 residues pruned to eliminate duplicates Z: 27 25.772 2.032 0.699 0.645 0.885 0.577 CB 1.445 27 residues pruned to eliminate duplicates Z: 26 24.369 2.046 0.651 0.626 0.880 0.440 CB 1.455 26 residues pruned to eliminate duplicates Z: 25 27.460 2.072 0.701 0.669 0.958 0.583 CB 1.419 25 residues pruned to eliminate duplicates Z: 25 26.465 2.080 0.796 0.657 0.875 0.583 CB 1.429 25 residues pruned to eliminate duplicates Z: 24 31.866 2.135 0.811 0.670 1.000 0.565 CB 1.468 24 residues pruned to eliminate duplicates Z: 15 33.021 2.138 1.068 0.815 1.000 0.643 CB 1.518 15 residues pruned to eliminate duplicates Z: 25 28.396 2.075 0.803 0.604 0.917 0.500 CB 1.531 25 residues pruned to eliminate duplicates Z: 25 29.025 2.097 0.787 0.625 0.917 0.625 CA 1.534 25 residues pruned to eliminate duplicates Z: 26 25.377 2.012 0.761 0.634 0.920 0.560 CB 1.373 26 residues pruned to eliminate duplicates Z: 27 23.564 2.016 0.711 0.572 0.846 0.538 CB 1.477 27 residues pruned to eliminate duplicates Z: 26 23.677 2.046 0.723 0.595 0.840 0.600 CB 1.460 26 residues pruned to eliminate duplicates Z: 25 29.795 2.070 0.706 0.676 0.958 0.583 CB 1.528 25 residues pruned to eliminate duplicates Z: 25 25.704 2.068 0.750 0.647 0.833 0.458 CB 1.517 25 residues pruned to eliminate duplicates Z: 27 21.468 2.003 0.620 0.644 0.769 0.577 CB 1.474 27 residues pruned to eliminate duplicates Z: 24 26.168 2.098 0.682 0.691 0.870 0.609 CB 1.493 24 residues pruned to eliminate duplicates 284 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 6 D: 6 E: 6 F: 20 G: 10 H: 15 I: 9 J: 19 K: 12 L: 10 M: 6 N: 12 O: 16 P: 19 Q: 21 R: 13 S: 19 T: 25 U: 19 CC for partial structure against native data = 26.80 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.479, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2457 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 505 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 34.837 2.228 0.862 0.916 1.000 1.000 CB 1.483 B: 12 14.576 2.085 0.110 0.861 0.909 0.818 CA 1.534 C: 16 33.985 2.264 0.730 0.930 1.000 0.867 CB 1.566 16 residues pruned to eliminate duplicates D: 10 20.157 2.073 0.456 0.828 1.000 0.889 CB 1.676 E: 13 19.842 1.986 0.439 0.816 0.917 0.750 CA 1.661 F: 17 34.684 2.178 0.959 0.900 1.000 0.688 CB 1.451 17 residues pruned to eliminate duplicates G: 16 29.970 2.269 0.639 0.895 1.000 0.933 CB 1.492 16 residues pruned to eliminate duplicates H: 11 24.066 2.216 0.575 0.832 0.900 0.900 CB 1.819 12 residues pruned to eliminate duplicates I: 14 19.455 1.958 0.301 0.859 1.000 0.846 CB 1.558 J: 10 11.103 2.061 0.279 0.521 1.000 0.556 CB 1.376 K: 16 29.390 2.238 0.739 0.875 1.000 0.733 CB 1.418 16 residues pruned to eliminate duplicates L: 11 30.375 2.114 0.963 0.912 1.000 0.700 CA 1.640 M: 11 18.751 2.195 0.835 0.894 0.900 0.600 CA 1.173 N: 11 20.475 2.064 0.546 0.917 1.000 0.900 CA 1.432 11 residues pruned to eliminate duplicates O: 9 17.080 2.188 0.516 0.823 1.000 0.750 CA 1.376 10 residues pruned to eliminate duplicates P: 10 15.064 2.025 0.244 0.758 1.000 0.556 CB 1.585 10 residues pruned to eliminate duplicates Q: 11 22.150 2.153 0.562 0.842 0.900 0.700 CB 1.724 11 residues pruned to eliminate duplicates R: 12 19.647 2.109 0.643 0.774 0.909 0.545 CB 1.476 12 residues pruned to eliminate duplicates S: 11 17.850 2.084 0.270 0.889 1.000 0.900 CA 1.535 T: 11 23.111 2.099 0.823 0.865 1.000 0.600 CA 1.399 11 residues pruned to eliminate duplicates U: 7 23.657 2.139 1.201 0.813 1.000 1.000 CA 1.562 V: 13 22.342 2.006 0.739 0.851 1.000 0.833 CA 1.368 13 residues pruned to eliminate duplicates W: 11 23.578 2.120 0.580 0.905 1.000 0.700 CB 1.584 11 residues pruned to eliminate duplicates X: 12 26.456 2.091 0.713 0.884 1.000 0.909 CA 1.608 13 residues pruned to eliminate duplicates Y: 11 10.357 1.850 0.534 0.625 0.900 0.800 CB 1.139 Z: 7 8.187 1.870 0.270 0.609 0.833 0.667 N 1.522 Z: 16 32.934 2.055 1.051 0.892 1.000 0.800 CA 1.449 Z: 13 20.135 1.978 0.421 0.827 1.000 0.750 CA 1.558 13 residues pruned to eliminate duplicates Z: 12 19.623 2.012 0.367 0.808 1.000 0.455 CB 1.644 12 residues pruned to eliminate duplicates Z: 16 26.280 2.054 0.630 0.921 1.000 0.933 CB 1.427 16 residues pruned to eliminate duplicates Z: 14 19.556 1.946 0.366 0.918 1.000 0.769 CA 1.439 Z: 10 11.991 1.895 0.508 0.700 0.889 0.556 CA 1.311 Z: 14 17.748 1.922 0.716 0.557 0.846 0.615 CB 1.669 8 residues pruned to eliminate duplicates Z: 10 20.141 2.246 0.281 0.857 1.000 0.889 CA 1.720 10 residues pruned to eliminate duplicates Z: 11 20.171 2.091 0.449 0.916 1.000 0.900 CA 1.488 11 residues pruned to eliminate duplicates Z: 15 29.388 2.262 0.737 0.906 0.929 0.643 CB 1.531 15 residues pruned to eliminate duplicates Z: 11 12.510 2.040 0.395 0.439 0.900 0.600 CB 1.644 Z: 17 28.259 2.182 0.599 0.874 1.000 0.750 CB 1.473 17 residues pruned to eliminate duplicates Z: 15 33.384 2.129 0.984 0.893 1.000 0.857 CB 1.516 16 residues pruned to eliminate duplicates Z: 9 11.475 2.120 0.208 0.506 0.875 0.750 CB 1.799 9 residues pruned to eliminate duplicates Z: 11 24.520 2.235 0.460 0.897 1.000 0.900 CA 1.700 12 residues pruned to eliminate duplicates Z: 12 17.972 2.053 0.707 0.552 1.000 0.727 CB 1.470 Z: 12 18.640 1.954 0.770 0.868 0.909 0.818 CB 1.307 11 residues pruned to eliminate duplicates Z: 11 14.351 2.017 0.425 0.856 0.900 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 17 31.120 2.158 0.979 0.911 0.938 0.750 CB 1.378 17 residues pruned to eliminate duplicates Z: 8 13.131 2.138 0.734 0.719 0.857 0.571 CB 1.281 9 residues pruned to eliminate duplicates Z: 17 36.235 2.181 0.898 0.926 1.000 0.875 CB 1.535 17 residues pruned to eliminate duplicates Z: 13 18.223 2.078 0.215 0.905 1.000 0.917 CB 1.483 13 residues pruned to eliminate duplicates Z: 21 17.967 1.965 0.663 0.403 0.850 0.550 CA 1.601 22 residues pruned to eliminate duplicates Z: 12 21.265 2.059 0.390 0.885 1.000 0.727 CA 1.618 13 residues pruned to eliminate duplicates Z: 11 25.889 2.234 0.814 0.853 0.900 0.800 CA 1.658 10 residues pruned to eliminate duplicates Z: 11 14.382 2.122 0.256 0.876 0.800 0.600 CB 1.549 11 residues pruned to eliminate duplicates Z: 16 30.451 2.086 1.072 0.914 0.933 0.667 CB 1.379 16 residues pruned to eliminate duplicates Z: 7 9.265 1.819 0.765 0.629 0.833 0.667 CB 1.252 Z: 12 26.488 2.203 0.792 0.865 0.909 0.727 CA 1.630 12 residues pruned to eliminate duplicates Z: 9 8.936 2.098 0.305 0.592 0.750 0.625 CB 1.409 9 residues pruned to eliminate duplicates Z: 38 28.134 1.997 0.633 0.522 0.919 0.622 CB 1.511 17 residues pruned to eliminate duplicates Z: 11 24.512 2.114 0.812 0.910 1.000 0.700 CB 1.435 12 residues pruned to eliminate duplicates Z: 15 31.357 2.140 0.820 0.922 1.000 0.929 CA 1.513 15 residues pruned to eliminate duplicates Z: 17 35.368 2.217 0.800 0.924 1.000 0.938 CB 1.556 17 residues pruned to eliminate duplicates Z: 12 10.398 1.837 0.409 0.497 0.818 0.545 CA 1.484 Z: 11 23.460 2.204 0.425 0.892 1.000 0.600 CB 1.696 11 residues pruned to eliminate duplicates Z: 11 24.815 2.197 1.013 0.875 0.900 0.500 CA 1.434 11 residues pruned to eliminate duplicates Z: 16 30.389 2.211 0.791 0.908 1.000 0.867 CB 1.407 16 residues pruned to eliminate duplicates Z: 6 9.984 1.862 0.584 0.753 1.000 1.000 CB 1.207 Z: 16 27.362 2.245 0.656 0.921 0.933 0.800 CB 1.432 16 residues pruned to eliminate duplicates Z: 11 12.424 1.848 0.710 0.579 0.900 0.700 CB 1.280 12 residues pruned to eliminate duplicates Z: 11 14.259 2.175 0.667 0.879 0.800 0.700 CA 1.128 11 residues pruned to eliminate duplicates Z: 12 20.404 2.116 0.690 0.750 0.818 0.727 CB 1.682 12 residues pruned to eliminate duplicates Z: 16 29.559 2.232 0.689 0.919 1.000 0.933 CB 1.427 16 residues pruned to eliminate duplicates Z: 21 21.912 2.076 0.430 0.680 0.950 0.650 CB 1.473 12 residues pruned to eliminate duplicates Z: 6 11.182 1.796 0.515 0.764 1.000 0.800 CB 1.453 6 residues pruned to eliminate duplicates Z: 12 21.903 2.155 0.608 0.875 0.818 0.545 CA 1.695 12 residues pruned to eliminate duplicates Z: 14 15.297 1.920 0.621 0.570 0.923 0.615 CB 1.380 13 residues pruned to eliminate duplicates Z: 10 28.298 2.241 0.993 0.910 1.000 0.556 CA 1.497 10 residues pruned to eliminate duplicates Z: 10 25.171 2.214 0.560 0.897 1.000 1.000 CA 1.739 10 residues pruned to eliminate duplicates Z: 8 4.192 1.879 0.019 0.551 0.857 0.571 CB 0.918 Z: 11 12.424 2.050 0.445 0.523 0.800 0.600 CB 1.622 12 residues pruned to eliminate duplicates Z: 42 24.044 1.900 0.586 0.575 0.927 0.659 CB 1.251 42 residues pruned to eliminate duplicates Z: 16 28.455 2.030 0.805 0.892 1.000 0.933 CB 1.441 16 residues pruned to eliminate duplicates Z: 9 5.265 1.753 0.201 0.532 1.000 0.375 CB 0.856 8 residues pruned to eliminate duplicates Z: 10 7.877 1.792 0.325 0.591 1.000 0.778 CB 1.013 Z: 10 19.635 2.140 0.463 0.829 1.000 0.778 CB 1.573 10 residues pruned to eliminate duplicates Z: 16 21.788 2.056 0.317 0.948 1.000 1.000 CA 1.434 16 residues pruned to eliminate duplicates Z: 12 22.795 2.045 0.635 0.884 1.000 0.909 CB 1.486 12 residues pruned to eliminate duplicates Z: 16 12.210 1.768 0.467 0.429 0.933 0.600 CB 1.400 Z: 19 19.593 1.982 0.882 0.453 0.889 0.667 N 1.461 19 residues pruned to eliminate duplicates Z: 8 13.374 1.880 0.830 0.692 1.000 0.429 CB 1.232 9 residues pruned to eliminate duplicates Z: 7 15.254 2.160 0.558 0.790 1.000 0.833 CB 1.434 7 residues pruned to eliminate duplicates Z: 11 32.826 2.161 1.028 0.887 1.000 0.500 CB 1.708 12 residues pruned to eliminate duplicates Z: 15 31.087 2.106 0.923 0.895 1.000 0.643 CB 1.471 15 residues pruned to eliminate duplicates Z: 14 25.877 2.229 0.686 0.735 0.846 0.615 CA 1.828 14 residues pruned to eliminate duplicates Z: 13 20.319 2.027 0.678 0.622 1.000 0.833 CB 1.537 14 residues pruned to eliminate duplicates Z: 11 19.872 2.133 0.529 0.894 0.900 0.900 CA 1.536 11 residues pruned to eliminate duplicates Z: 6 5.009 1.759 0.144 0.652 0.800 0.800 N 1.207 Z: 6 24.297 2.321 1.388 0.855 1.000 0.800 CB 1.446 6 residues pruned to eliminate duplicates Z: 12 19.521 2.035 0.418 0.843 0.909 0.727 CB 1.671 11 residues pruned to eliminate duplicates Z: 14 19.209 1.945 0.648 0.623 0.923 0.846 CB 1.605 14 residues pruned to eliminate duplicates Z: 13 25.656 2.053 0.679 0.904 1.000 0.583 CB 1.531 13 residues pruned to eliminate duplicates Z: 9 14.834 2.149 0.309 0.817 1.000 0.625 CA 1.415 9 residues pruned to eliminate duplicates Z: 11 16.066 1.902 0.605 0.814 1.000 0.600 CA 1.267 11 residues pruned to eliminate duplicates Z: 16 28.714 2.036 0.924 0.924 1.000 0.867 CB 1.329 16 residues pruned to eliminate duplicates Z: 13 25.070 2.002 0.719 0.903 1.000 0.667 CB 1.499 14 residues pruned to eliminate duplicates Z: 9 9.336 1.837 0.362 0.510 0.875 0.500 CB 1.493 9 residues pruned to eliminate duplicates Z: 12 24.562 2.099 0.938 0.851 1.000 0.818 CA 1.348 12 residues pruned to eliminate duplicates Z: 20 23.747 2.143 0.628 0.701 0.895 0.737 CB 1.453 19 residues pruned to eliminate duplicates Z: 7 9.589 2.082 0.347 0.589 0.833 0.500 CB 1.538 7 residues pruned to eliminate duplicates Z: 16 32.835 2.240 0.819 0.915 1.000 1.000 CB 1.470 16 residues pruned to eliminate duplicates Z: 22 17.409 1.983 0.194 0.584 0.905 0.619 N 1.635 30 residues pruned to eliminate duplicates Z: 10 23.227 2.105 0.696 0.839 1.000 0.889 CA 1.620 10 residues pruned to eliminate duplicates Z: 20 18.929 1.968 0.414 0.601 0.895 0.632 CA 1.584 20 residues pruned to eliminate duplicates Z: 9 4.577 2.008 0.091 0.471 0.750 0.625 CB 1.014 9 residues pruned to eliminate duplicates Z: 12 21.317 2.086 0.747 0.854 0.818 0.545 N 1.592 12 residues pruned to eliminate duplicates Z: 11 18.839 2.229 0.543 0.856 0.700 0.600 CB 1.825 11 residues pruned to eliminate duplicates Z: 8 7.598 2.057 0.235 0.789 0.714 0.286 CB 1.228 8 residues pruned to eliminate duplicates Z: 8 6.917 1.982 0.232 0.585 0.857 0.857 CA 1.152 7 residues pruned to eliminate duplicates Z: 8 2.791 1.407 0.383 0.312 0.714 0.571 CB 0.935 Z: 7 16.428 2.171 0.813 0.749 1.000 0.500 CA 1.364 7 residues pruned to eliminate duplicates Z: 24 21.865 2.001 0.704 0.567 0.870 0.522 CB 1.441 23 residues pruned to eliminate duplicates Z: 7 3.363 1.573 0.384 0.570 0.833 0.333 CB 0.707 Z: 46 23.724 1.900 0.549 0.482 0.911 0.622 CB 1.343 53 residues pruned to eliminate duplicates Z: 6 8.416 1.926 0.187 0.585 1.000 0.800 CA 1.518 Z: 13 26.002 1.934 0.964 0.876 1.000 0.583 CB 1.437 12 residues pruned to eliminate duplicates Z: 20 22.919 2.071 0.423 0.676 0.947 0.789 CB 1.602 20 residues pruned to eliminate duplicates Z: 13 21.846 2.031 0.525 0.885 1.000 0.917 CA 1.469 12 residues pruned to eliminate duplicates Z: 15 16.681 1.731 0.572 0.855 1.000 0.929 CB 1.210 15 residues pruned to eliminate duplicates Z: 15 23.891 2.105 0.575 0.908 1.000 1.000 CA 1.368 15 residues pruned to eliminate duplicates Z: 16 21.897 2.120 0.696 0.683 0.867 0.667 CA 1.533 12 residues pruned to eliminate duplicates Z: 9 10.946 1.907 0.602 0.676 0.875 0.625 CB 1.232 9 residues pruned to eliminate duplicates Z: 6 6.558 1.680 0.526 0.570 1.000 0.800 CB 1.069 Z: 13 21.402 1.993 0.509 0.882 0.917 0.917 CA 1.621 13 residues pruned to eliminate duplicates Z: 9 21.718 2.366 0.386 0.880 1.000 0.750 CB 1.697 9 residues pruned to eliminate duplicates Z: 14 19.510 1.840 0.621 0.815 0.923 0.769 N 1.495 14 residues pruned to eliminate duplicates Z: 7 2.798 1.711 -0.038 0.419 0.667 0.500 CB 1.133 Z: 6 3.601 1.714 0.080 0.299 0.800 0.800 O 1.361 Z: 6 6.368 1.926 0.205 0.586 0.800 0.600 CB 1.413 6 residues pruned to eliminate duplicates Z: 7 3.700 1.507 -0.066 0.487 1.000 0.500 CB 1.087 7 residues pruned to eliminate duplicates Z: 16 29.910 2.148 0.711 0.883 1.000 0.733 CB 1.519 16 residues pruned to eliminate duplicates Z: 13 7.729 1.773 0.264 0.503 1.000 0.583 CB 0.993 Z: 16 30.979 2.090 0.949 0.933 1.000 0.867 CB 1.371 16 residues pruned to eliminate duplicates Z: 9 10.615 1.952 0.376 0.458 0.875 0.750 CB 1.667 9 residues pruned to eliminate duplicates Z: 6 7.274 1.678 0.166 0.715 1.000 0.800 CB 1.369 6 residues pruned to eliminate duplicates Z: 12 19.830 2.085 0.683 0.835 1.000 0.545 CA 1.277 12 residues pruned to eliminate duplicates Z: 10 15.752 2.023 0.710 0.857 1.000 0.778 CA 1.119 9 residues pruned to eliminate duplicates Z: 6 4.299 1.622 0.235 0.619 0.800 0.600 N 1.072 4 residues pruned to eliminate duplicates Z: 10 15.528 1.934 0.506 0.785 1.000 0.667 CB 1.383 9 residues pruned to eliminate duplicates Z: 16 28.171 2.044 0.661 0.920 1.000 1.000 CB 1.508 16 residues pruned to eliminate duplicates Z: 11 9.002 1.816 0.569 0.594 1.000 0.700 CB 0.913 12 residues pruned to eliminate duplicates Z: 12 4.167 1.617 0.254 0.485 0.727 0.545 CB 0.865 Z: 9 9.099 1.691 0.612 0.613 0.875 0.750 CA 1.213 9 residues pruned to eliminate duplicates Z: 10 26.500 2.183 0.808 0.907 1.000 0.778 CB 1.591 11 residues pruned to eliminate duplicates Z: 12 12.928 1.788 0.726 0.631 1.000 0.636 CB 1.117 11 residues pruned to eliminate duplicates Z: 16 16.281 1.912 0.617 0.607 0.867 0.667 CB 1.418 16 residues pruned to eliminate duplicates Z: 13 27.587 2.128 0.912 0.892 0.917 0.917 CB 1.534 13 residues pruned to eliminate duplicates Z: 19 26.126 2.131 0.611 0.667 0.944 0.556 CB 1.628 18 residues pruned to eliminate duplicates 6 1.562 1.536 0.296 0.485 0.800 0.600 CB 0.445 ? Z: 13 16.768 1.863 0.473 0.746 0.917 0.500 CA 1.544 13 residues pruned to eliminate duplicates Z: 8 16.117 1.935 0.652 0.735 1.000 0.857 O 1.544 Z: 12 24.117 2.083 0.650 0.872 1.000 0.545 CA 1.542 12 residues pruned to eliminate duplicates Z: 6 3.349 1.404 -0.143 0.880 1.000 1.000 C 0.903 Z: 8 6.710 1.827 0.660 0.540 0.714 0.571 CB 1.125 Z: 12 6.168 1.669 0.269 0.491 1.000 0.455 CB 0.885 12 residues pruned to eliminate duplicates Z: 20 20.748 2.081 0.251 0.652 0.947 0.632 CB 1.675 20 residues pruned to eliminate duplicates Z: 18 18.322 1.927 0.586 0.721 0.882 0.647 CB 1.350 18 residues pruned to eliminate duplicates Z: 9 13.047 1.887 0.850 0.649 0.875 0.875 CB 1.314 9 residues pruned to eliminate duplicates Z: 8 9.238 1.837 0.557 0.697 0.857 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 16 10.014 1.681 0.497 0.470 0.867 0.733 CB 1.222 15 residues pruned to eliminate duplicates Z: 12 12.681 1.822 0.382 0.798 0.909 0.273 CB 1.287 12 residues pruned to eliminate duplicates Z: 6 3.766 1.652 0.349 0.518 0.800 0.800 CB 0.928 4 residues pruned to eliminate duplicates Z: 7 4.375 1.707 0.387 0.637 0.833 0.500 CB 0.797 Z: 7 3.805 1.589 0.433 0.366 0.667 0.667 O 1.182 Z: 12 11.201 1.752 0.502 0.514 1.000 0.636 CA 1.265 12 residues pruned to eliminate duplicates Z: 6 9.435 2.097 0.435 0.582 0.800 0.400 CA 1.621 Z: 23 10.881 1.744 0.372 0.574 0.864 0.591 CB 1.046 23 residues pruned to eliminate duplicates Z: 11 14.961 2.015 0.538 0.853 1.000 0.700 CB 1.128 11 residues pruned to eliminate duplicates Z: 11 3.163 1.550 0.327 0.362 0.600 0.500 CB 0.940 7 residues pruned to eliminate duplicates Z: 6 3.690 1.286 0.793 0.500 0.800 0.600 N 0.895 Z: 12 21.444 2.055 0.375 0.869 1.000 0.909 CA 1.673 12 residues pruned to eliminate duplicates Z: 27 12.835 1.821 0.355 0.406 0.846 0.385 CB 1.331 27 residues pruned to eliminate duplicates Z: 14 14.288 1.723 0.650 0.661 1.000 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 9 4.825 1.565 0.298 0.484 1.000 0.625 CB 0.854 Z: 9 4.449 1.462 0.196 0.330 1.000 0.375 C 1.083 Z: 22 18.862 2.012 0.378 0.563 0.905 0.667 CB 1.543 22 residues pruned to eliminate duplicates Z: 7 3.688 1.632 0.453 0.461 0.833 0.333 CB 0.793 6 residues pruned to eliminate duplicates Z: 10 16.295 1.970 0.262 0.908 1.000 0.667 CB 1.552 10 residues pruned to eliminate duplicates Z: 8 9.282 1.853 0.218 0.677 1.000 0.857 CB 1.320 9 residues pruned to eliminate duplicates Z: 8 19.841 2.138 0.874 0.880 1.000 0.429 CB 1.355 8 residues pruned to eliminate duplicates Z: 11 9.654 1.910 0.440 0.557 0.900 0.700 CA 1.167 8 residues pruned to eliminate duplicates Z: 13 19.676 2.052 0.426 0.875 0.917 0.583 CA 1.540 13 residues pruned to eliminate duplicates Z: 9 7.929 1.463 0.670 0.820 0.875 0.625 CA 0.993 9 residues pruned to eliminate duplicates Z: 12 9.096 1.771 0.595 0.558 0.818 0.818 CB 1.122 12 residues pruned to eliminate duplicates Z: 8 3.543 1.421 0.475 0.650 0.857 0.571 CB 0.648 Z: 7 3.112 1.519 -0.083 0.678 0.833 0.833 CB 0.930 6 residues pruned to eliminate duplicates Z: 7 2.836 1.639 0.582 0.268 0.667 0.667 N 0.872 5 residues pruned to eliminate duplicates 6 1.603 1.699 0.449 0.100 0.600 0.400 CB 0.808 ? Z: 9 11.042 1.913 0.587 0.799 0.875 0.750 CB 1.131 9 residues pruned to eliminate duplicates Z: 12 13.404 1.806 0.549 0.663 0.909 0.727 CB 1.366 12 residues pruned to eliminate duplicates Z: 6 4.911 1.651 0.242 0.674 1.000 1.000 CB 0.913 Z: 7 8.153 1.525 0.798 0.862 1.000 0.833 CA 0.891 6 residues pruned to eliminate duplicates Z: 7 5.489 1.424 0.743 0.612 0.833 0.500 CB 0.975 11 residues pruned to eliminate duplicates Z: 13 4.014 1.666 0.333 0.375 0.750 0.583 CB 0.795 Z: 6 6.782 1.943 0.096 0.539 1.000 0.600 CB 1.370 6 residues pruned to eliminate duplicates Z: 26 23.669 2.005 0.666 0.675 0.920 0.600 CB 1.311 26 residues pruned to eliminate duplicates Z: 13 4.119 1.396 0.325 0.377 0.750 0.500 CB 0.977 13 residues pruned to eliminate duplicates Z: 7 4.027 1.520 0.357 0.336 0.833 0.333 CB 1.144 Z: 37 23.864 1.961 0.634 0.600 0.861 0.583 CB 1.311 37 residues pruned to eliminate duplicates Z: 7 4.122 1.413 0.115 0.550 1.000 0.500 CB 1.017 4 residues pruned to eliminate duplicates Z: 13 21.966 2.043 0.489 0.905 1.000 0.750 CA 1.484 13 residues pruned to eliminate duplicates Z: 15 7.384 1.793 0.243 0.363 0.786 0.500 CA 1.305 6 residues pruned to eliminate duplicates Z: 10 11.354 1.863 0.481 0.539 1.000 0.667 CA 1.321 9 residues pruned to eliminate duplicates 6 1.118 1.556 0.224 0.299 0.600 0.400 CB 0.548 ? Z: 22 20.707 2.053 0.486 0.703 0.857 0.714 CB 1.437 22 residues pruned to eliminate duplicates Z: 10 19.308 2.222 0.328 0.842 1.000 0.778 CA 1.624 10 residues pruned to eliminate duplicates Z: 22 15.320 1.949 0.321 0.469 0.905 0.524 CB 1.481 22 residues pruned to eliminate duplicates Z: 10 13.994 1.959 0.380 0.828 1.000 0.667 CA 1.300 10 residues pruned to eliminate duplicates Z: 6 4.705 1.245 0.859 0.743 1.000 0.800 N 0.732 Z: 8 6.507 1.808 0.235 0.335 0.857 0.429 CB 1.540 8 residues pruned to eliminate duplicates Z: 8 17.123 2.028 0.682 0.849 1.000 0.714 CB 1.407 8 residues pruned to eliminate duplicates Z: 13 22.727 2.004 0.603 0.892 1.000 0.750 CB 1.467 13 residues pruned to eliminate duplicates Z: 9 21.999 2.278 0.585 0.874 1.000 0.750 CB 1.567 9 residues pruned to eliminate duplicates Z: 11 10.019 1.847 0.499 0.768 0.600 0.300 CA 1.504 10 residues pruned to eliminate duplicates Z: 6 3.788 1.493 0.228 0.548 0.800 0.600 CB 1.102 Z: 10 2.340 1.542 0.446 0.112 0.556 0.333 CB 1.029 4 residues pruned to eliminate duplicates Z: 9 10.604 1.990 0.094 0.813 1.000 0.750 CA 1.311 9 residues pruned to eliminate duplicates Z: 9 3.519 1.392 0.286 0.304 0.875 0.625 CB 0.987 Z: 12 12.091 1.757 0.784 0.570 0.818 0.818 CB 1.329 Z: 11 7.504 1.961 0.351 0.375 0.800 0.600 CB 1.280 12 residues pruned to eliminate duplicates Z: 9 6.924 1.624 0.588 0.552 0.875 0.625 CB 1.032 8 residues pruned to eliminate duplicates Z: 12 11.236 1.780 0.676 0.642 0.909 0.727 CB 1.095 12 residues pruned to eliminate duplicates Z: 10 9.290 1.829 0.428 0.620 1.000 0.778 CB 1.059 10 residues pruned to eliminate duplicates Z: 21 17.857 1.972 0.531 0.633 0.850 0.700 CB 1.374 21 residues pruned to eliminate duplicates Z: 14 25.188 2.086 0.602 0.907 1.000 0.769 CB 1.486 14 residues pruned to eliminate duplicates Z: 13 9.583 1.786 0.371 0.591 1.000 0.833 CB 1.036 13 residues pruned to eliminate duplicates Z: 6 11.073 1.912 0.595 0.733 1.000 0.600 CA 1.317 6 residues pruned to eliminate duplicates 6 1.699 1.201 0.401 0.281 0.800 0.400 C 0.722 ? Z: 7 11.100 1.767 0.630 0.823 1.000 1.000 CA 1.189 7 residues pruned to eliminate duplicates Z: 36 29.727 2.000 0.585 0.658 0.971 0.743 CB 1.409 39 residues pruned to eliminate duplicates Z: 11 23.924 2.158 0.413 0.874 1.000 0.900 CB 1.806 11 residues pruned to eliminate duplicates Z: 10 20.183 2.096 0.568 0.868 1.000 0.778 CB 1.496 10 residues pruned to eliminate duplicates Z: 9 5.766 1.500 0.639 0.299 0.875 0.375 N 1.185 Z: 19 14.991 1.811 0.763 0.541 0.722 0.333 N 1.472 22 residues pruned to eliminate duplicates Z: 8 18.350 2.126 0.990 0.863 0.857 0.429 CB 1.404 8 residues pruned to eliminate duplicates Z: 8 3.241 1.813 0.113 0.161 0.714 0.286 CB 1.286 8 residues pruned to eliminate duplicates 6 1.579 1.065 0.263 0.759 0.800 0.600 C 0.522 ? Z: 13 14.678 1.773 0.608 0.654 1.000 0.833 CB 1.287 13 residues pruned to eliminate duplicates Z: 12 22.617 1.937 0.922 0.688 1.000 0.727 CB 1.542 12 residues pruned to eliminate duplicates Z: 8 9.734 1.654 1.040 0.746 0.714 0.429 CA 1.225 8 residues pruned to eliminate duplicates Z: 12 20.298 2.031 0.395 0.880 1.000 0.909 CA 1.564 12 residues pruned to eliminate duplicates Z: 6 4.840 1.604 0.461 0.608 1.000 0.800 O 0.834 Z: 10 19.191 2.093 0.483 0.871 1.000 0.778 CA 1.504 10 residues pruned to eliminate duplicates Z: 9 12.844 1.876 0.468 0.747 1.000 0.875 CA 1.323 9 residues pruned to eliminate duplicates Z: 10 6.405 1.728 0.617 0.447 0.667 0.667 CB 1.210 8 residues pruned to eliminate duplicates Z: 6 5.729 1.708 0.596 0.624 0.800 0.800 CA 1.046 6 residues pruned to eliminate duplicates Z: 9 16.371 2.012 0.671 0.700 0.875 0.750 CA 1.640 9 residues pruned to eliminate duplicates Z: 7 4.068 1.639 0.541 0.261 1.000 0.500 CB 0.864 7 residues pruned to eliminate duplicates Z: 13 24.068 1.929 1.067 0.728 0.917 0.917 CB 1.549 13 residues pruned to eliminate duplicates Z: 14 30.021 2.323 0.541 0.876 1.000 0.846 CB 1.690 14 residues pruned to eliminate duplicates Z: 13 12.812 1.969 0.257 0.728 1.000 0.750 CB 1.217 13 residues pruned to eliminate duplicates Z: 15 9.692 1.716 0.778 0.401 0.714 0.571 CB 1.319 15 residues pruned to eliminate duplicates Z: 6 3.478 1.514 0.273 0.706 0.800 0.600 CA 0.837 Z: 7 15.527 2.041 0.420 0.846 1.000 0.833 CB 1.626 7 residues pruned to eliminate duplicates Z: 8 18.878 2.040 0.852 0.848 1.000 0.714 CB 1.401 8 residues pruned to eliminate duplicates Z: 7 3.098 1.317 0.504 0.656 0.667 0.500 N 0.829 Z: 17 22.317 1.933 0.751 0.586 1.000 0.688 CB 1.518 13 residues pruned to eliminate duplicates Z: 21 21.936 2.047 0.767 0.501 0.850 0.650 CB 1.594 21 residues pruned to eliminate duplicates Z: 6 4.885 1.598 0.189 0.818 1.000 0.800 CB 0.872 6 residues pruned to eliminate duplicates Z: 17 30.210 2.184 0.676 0.778 0.938 0.562 CB 1.723 22 residues pruned to eliminate duplicates Z: 8 3.095 1.460 0.139 0.338 0.714 0.429 CB 1.176 Z: 8 7.051 1.685 0.321 0.691 1.000 0.857 CB 1.005 Z: 20 15.185 1.959 0.586 0.382 0.947 0.632 CA 1.341 20 residues pruned to eliminate duplicates Z: 15 8.977 1.845 0.505 0.470 0.786 0.643 CB 1.134 15 residues pruned to eliminate duplicates Z: 12 21.125 1.905 0.958 0.865 0.909 0.636 CB 1.376 12 residues pruned to eliminate duplicates 6 1.206 1.410 0.167 0.257 0.800 0.400 CB 0.541 ? Z: 8 6.103 1.607 0.264 0.664 0.857 0.857 CA 1.139 Z: 6 2.506 1.545 0.632 0.351 0.600 0.600 CB 0.871 Z: 6 9.017 2.030 0.295 0.530 1.000 0.800 CA 1.489 6 residues pruned to eliminate duplicates 6 1.483 1.182 0.314 0.341 0.800 0.400 N 0.634 ? Using tripeptides from previous cycle as seeds Z: 6 2.876 1.763 0.847 0.340 0.600 0.400 CA 0.783 6 residues pruned to eliminate duplicates Z: 16 17.256 1.932 0.847 0.546 0.800 0.600 CB 1.493 16 residues pruned to eliminate duplicates Z: 14 18.325 1.880 0.830 0.611 0.923 0.692 CB 1.440 15 residues pruned to eliminate duplicates Z: 6 2.575 1.629 0.826 0.337 0.800 0.400 CA 0.578 Z: 13 18.800 2.141 0.426 0.729 0.917 0.750 CA 1.577 19 residues pruned to eliminate duplicates Z: 22 23.850 1.976 0.904 0.543 0.905 0.714 CA 1.466 19 residues pruned to eliminate duplicates Z: 12 21.669 2.100 0.469 0.871 1.000 1.000 CA 1.545 12 residues pruned to eliminate duplicates Z: 21 29.318 2.064 0.662 0.634 1.000 0.650 CA 1.686 21 residues pruned to eliminate duplicates Z: 18 24.706 2.153 0.692 0.577 0.941 0.647 CA 1.622 18 residues pruned to eliminate duplicates Z: 19 31.287 2.165 0.926 0.634 1.000 0.611 CB 1.559 19 residues pruned to eliminate duplicates Z: 21 25.208 2.061 0.844 0.544 0.900 0.650 CB 1.579 21 residues pruned to eliminate duplicates Z: 20 25.863 2.097 0.728 0.626 0.947 0.579 CB 1.534 20 residues pruned to eliminate duplicates Z: 18 30.032 2.244 0.754 0.707 0.941 0.706 CB 1.629 21 residues pruned to eliminate duplicates Z: 11 28.630 2.213 0.681 0.874 1.000 0.700 CB 1.771 11 residues pruned to eliminate duplicates Z: 19 33.227 2.176 0.836 0.689 1.000 0.778 CB 1.647 18 residues pruned to eliminate duplicates Z: 14 27.199 2.070 0.766 0.842 1.000 0.769 CB 1.538 14 residues pruned to eliminate duplicates Z: 18 28.833 2.140 0.718 0.713 0.941 0.588 CB 1.666 18 residues pruned to eliminate duplicates Z: 15 12.350 1.865 0.515 0.547 0.786 0.500 CA 1.420 15 residues pruned to eliminate duplicates Z: 16 15.344 1.893 0.622 0.493 0.867 0.533 CA 1.499 10 residues pruned to eliminate duplicates Z: 9 16.934 2.119 0.435 0.821 0.875 0.500 CA 1.703 9 residues pruned to eliminate duplicates Z: 9 14.699 2.243 0.431 0.831 0.750 0.500 CB 1.622 9 residues pruned to eliminate duplicates Z: 11 12.916 2.041 0.467 0.783 0.900 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 11 12.318 2.047 0.459 0.801 0.800 0.500 CB 1.253 11 residues pruned to eliminate duplicates Z: 10 15.200 2.149 0.438 0.769 0.889 0.778 CA 1.454 10 residues pruned to eliminate duplicates Z: 10 22.338 2.166 0.677 0.910 1.000 0.778 CB 1.455 17 residues pruned to eliminate duplicates Z: 6 3.371 1.507 0.244 0.371 1.000 0.200 N 0.924 6 1.744 1.485 0.681 0.283 0.600 0.200 CA 0.665 ? Z: 6 2.154 1.595 0.047 0.255 0.800 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 8 8.680 2.143 0.278 0.511 0.857 0.571 CB 1.383 8 residues pruned to eliminate duplicates Z: 9 8.376 2.070 0.264 0.500 1.000 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 11 9.300 1.933 0.331 0.465 0.900 0.400 CA 1.316 11 residues pruned to eliminate duplicates Z: 11 5.179 1.841 0.028 0.322 0.900 0.400 CB 1.170 11 residues pruned to eliminate duplicates Z: 21 22.102 2.058 0.374 0.717 0.950 0.850 CB 1.512 21 residues pruned to eliminate duplicates Z: 16 11.685 1.919 0.275 0.480 0.867 0.533 CB 1.452 16 residues pruned to eliminate duplicates Z: 8 8.561 1.820 0.388 0.696 0.857 0.857 CB 1.249 Z: 13 14.432 2.095 0.194 0.687 0.917 0.667 CA 1.530 13 residues pruned to eliminate duplicates Z: 22 20.397 1.940 0.302 0.629 0.952 0.762 N 1.639 22 residues pruned to eliminate duplicates Z: 18 21.552 2.102 0.413 0.655 0.882 0.647 CB 1.727 18 residues pruned to eliminate duplicates Z: 21 19.659 2.065 0.284 0.549 0.950 0.800 CA 1.664 21 residues pruned to eliminate duplicates Z: 20 24.132 2.088 0.518 0.584 0.947 0.684 CA 1.701 29 residues pruned to eliminate duplicates Z: 12 23.812 2.068 0.684 0.818 0.909 0.636 CA 1.721 12 residues pruned to eliminate duplicates Z: 20 24.417 2.127 0.466 0.592 0.947 0.789 CB 1.736 20 residues pruned to eliminate duplicates Z: 19 26.470 2.174 0.353 0.708 1.000 0.778 CB 1.757 19 residues pruned to eliminate duplicates Z: 22 22.325 1.985 0.482 0.565 0.952 0.762 CA 1.632 22 residues pruned to eliminate duplicates Z: 22 18.651 2.012 0.433 0.597 0.857 0.667 CB 1.502 22 residues pruned to eliminate duplicates Z: 17 21.513 1.837 0.724 0.699 1.000 0.750 CB 1.417 17 residues pruned to eliminate duplicates Z: 19 18.662 1.827 0.724 0.633 0.944 0.667 CB 1.305 14 residues pruned to eliminate duplicates Z: 12 23.998 2.122 0.567 0.878 1.000 0.636 CA 1.579 18 residues pruned to eliminate duplicates Z: 13 21.824 2.035 0.531 0.900 0.917 0.750 CA 1.575 13 residues pruned to eliminate duplicates Z: 13 15.560 1.933 0.665 0.664 0.833 0.583 CB 1.439 13 residues pruned to eliminate duplicates Z: 17 24.642 1.916 0.905 0.677 1.000 0.812 CB 1.434 16 residues pruned to eliminate duplicates Z: 14 25.024 1.986 0.740 0.931 1.000 0.615 CA 1.403 15 residues pruned to eliminate duplicates Z: 13 27.085 2.062 0.716 0.898 1.000 0.500 CA 1.580 14 residues pruned to eliminate duplicates Z: 13 26.641 2.058 0.879 0.910 0.917 0.583 CB 1.539 13 residues pruned to eliminate duplicates Z: 15 19.797 1.896 0.723 0.725 0.929 0.786 CA 1.424 15 residues pruned to eliminate duplicates Z: 12 11.708 2.005 0.228 0.732 0.909 0.727 CB 1.280 12 residues pruned to eliminate duplicates Z: 12 16.990 2.002 0.746 0.705 0.818 0.455 CB 1.486 12 residues pruned to eliminate duplicates Z: 11 19.686 2.183 0.492 0.786 0.900 0.800 CB 1.651 11 residues pruned to eliminate duplicates Z: 11 21.756 2.142 0.704 0.782 0.900 0.600 CB 1.633 11 residues pruned to eliminate duplicates Z: 12 15.558 2.074 0.463 0.708 0.818 0.818 CB 1.565 12 residues pruned to eliminate duplicates Z: 12 20.010 2.120 0.767 0.709 0.818 0.545 CB 1.629 11 residues pruned to eliminate duplicates Z: 11 23.340 2.131 0.590 0.862 1.000 0.800 CA 1.599 12 residues pruned to eliminate duplicates Z: 12 24.411 2.040 0.845 0.867 1.000 0.636 CA 1.430 11 residues pruned to eliminate duplicates Z: 6 9.323 1.776 0.610 0.720 1.000 0.600 CB 1.195 7 residues pruned to eliminate duplicates Z: 6 7.338 1.783 -0.004 0.765 1.000 0.600 CA 1.460 6 residues pruned to eliminate duplicates Z: 15 13.652 1.859 0.567 0.542 0.929 0.500 CA 1.294 22 residues pruned to eliminate duplicates Z: 7 7.238 1.919 0.296 0.491 1.000 0.500 CA 1.199 7 residues pruned to eliminate duplicates Z: 11 14.698 1.905 0.665 0.647 1.000 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 12 14.072 1.882 0.673 0.649 1.000 0.818 CB 1.173 12 residues pruned to eliminate duplicates Z: 13 14.773 1.792 0.672 0.617 1.000 0.833 CB 1.274 13 residues pruned to eliminate duplicates Z: 20 8.875 1.742 0.478 0.434 0.842 0.579 CB 1.006 14 residues pruned to eliminate duplicates Z: 6 5.053 1.683 0.867 0.180 0.800 0.400 N 1.322 6 residues pruned to eliminate duplicates Z: 17 19.298 2.108 0.600 0.650 0.750 0.625 CA 1.659 17 residues pruned to eliminate duplicates Z: 17 19.051 2.125 0.594 0.695 0.750 0.688 CA 1.569 16 residues pruned to eliminate duplicates Z: 11 21.169 2.241 0.738 0.874 0.900 0.700 CA 1.390 11 residues pruned to eliminate duplicates Z: 16 26.422 2.169 0.568 0.712 1.000 0.733 CA 1.654 16 residues pruned to eliminate duplicates Z: 11 22.885 2.238 0.841 0.911 1.000 0.800 CA 1.245 11 residues pruned to eliminate duplicates Z: 18 18.843 2.001 0.833 0.577 0.824 0.471 CA 1.404 18 residues pruned to eliminate duplicates Z: 15 24.235 2.195 0.695 0.742 0.929 0.500 CA 1.510 15 residues pruned to eliminate duplicates Z: 18 21.517 2.147 0.765 0.628 0.706 0.588 CA 1.730 18 residues pruned to eliminate duplicates Z: 14 26.261 2.219 0.818 0.751 0.923 0.462 CA 1.563 14 residues pruned to eliminate duplicates Z: 18 20.949 2.076 0.735 0.643 0.824 0.471 CA 1.499 18 residues pruned to eliminate duplicates Z: 15 18.399 2.075 0.781 0.752 0.786 0.571 CA 1.353 15 residues pruned to eliminate duplicates Z: 13 18.989 2.017 0.752 0.640 1.000 0.750 CB 1.361 13 residues pruned to eliminate duplicates Z: 14 18.555 1.967 0.807 0.576 0.923 0.538 CB 1.458 14 residues pruned to eliminate duplicates Z: 13 19.534 2.028 0.833 0.569 0.917 0.750 CB 1.549 13 residues pruned to eliminate duplicates Z: 13 19.796 2.018 0.912 0.551 0.917 0.750 CB 1.538 13 residues pruned to eliminate duplicates Z: 14 16.408 1.933 0.706 0.593 0.923 0.692 CB 1.368 26 residues pruned to eliminate duplicates Z: 14 19.357 1.988 0.810 0.594 0.923 0.692 CB 1.478 14 residues pruned to eliminate duplicates Z: 13 23.831 2.030 0.969 0.548 1.000 0.667 CB 1.642 13 residues pruned to eliminate duplicates Z: 14 18.881 1.948 0.841 0.610 0.923 0.769 CB 1.425 14 residues pruned to eliminate duplicates Z: 20 26.441 2.103 0.957 0.444 0.895 0.526 CB 1.745 20 residues pruned to eliminate duplicates Z: 7 2.179 1.735 0.088 0.295 0.667 0.333 CB 0.889 7 residues pruned to eliminate duplicates Z: 20 16.383 1.981 0.516 0.360 0.895 0.368 CA 1.627 20 residues pruned to eliminate duplicates Z: 20 15.604 1.980 0.379 0.385 0.947 0.316 CB 1.565 20 residues pruned to eliminate duplicates Z: 11 12.491 2.033 0.625 0.425 0.800 0.600 CB 1.616 11 residues pruned to eliminate duplicates Z: 18 23.340 2.190 0.749 0.454 0.882 0.647 CA 1.756 18 residues pruned to eliminate duplicates Z: 38 26.636 1.958 0.693 0.589 0.892 0.595 CB 1.359 38 residues pruned to eliminate duplicates Z: 40 26.033 1.918 0.566 0.569 0.923 0.615 CB 1.408 40 residues pruned to eliminate duplicates Z: 41 34.894 1.979 0.732 0.644 1.000 0.675 CB 1.407 41 residues pruned to eliminate duplicates Z: 16 35.292 2.239 0.898 0.905 1.000 0.800 CB 1.526 16 residues pruned to eliminate duplicates Z: 32 28.144 2.067 0.658 0.598 0.968 0.581 CB 1.388 32 residues pruned to eliminate duplicates Z: 34 29.956 2.040 0.677 0.613 0.939 0.636 CB 1.457 34 residues pruned to eliminate duplicates Z: 30 23.778 1.972 0.563 0.629 0.897 0.586 CB 1.415 30 residues pruned to eliminate duplicates Z: 25 27.983 2.104 0.615 0.741 0.958 0.625 CB 1.414 25 residues pruned to eliminate duplicates Z: 36 27.783 2.016 0.550 0.608 0.886 0.657 CB 1.532 36 residues pruned to eliminate duplicates Z: 24 27.592 2.160 0.628 0.684 0.913 0.652 CB 1.514 24 residues pruned to eliminate duplicates Z: 38 31.631 2.017 0.666 0.542 0.973 0.595 CB 1.527 38 residues pruned to eliminate duplicates Z: 36 27.190 1.988 0.589 0.626 0.971 0.743 CB 1.331 36 residues pruned to eliminate duplicates Z: 31 27.498 2.094 0.620 0.634 0.900 0.733 CB 1.450 31 residues pruned to eliminate duplicates Z: 39 28.530 1.991 0.548 0.616 0.974 0.632 CB 1.382 39 residues pruned to eliminate duplicates Z: 36 25.602 2.012 0.537 0.633 0.886 0.629 CB 1.395 36 residues pruned to eliminate duplicates Z: 29 29.795 2.117 0.627 0.669 0.964 0.750 CB 1.450 29 residues pruned to eliminate duplicates Z: 36 26.739 2.012 0.501 0.545 0.943 0.657 CB 1.520 36 residues pruned to eliminate duplicates Z: 36 27.992 1.996 0.547 0.631 1.000 0.743 CB 1.356 36 residues pruned to eliminate duplicates Z: 34 24.512 1.999 0.468 0.584 0.970 0.636 CB 1.384 34 residues pruned to eliminate duplicates Z: 14 19.570 2.056 0.533 0.654 0.923 0.462 CB 1.617 15 residues pruned to eliminate duplicates Z: 12 20.459 1.882 0.671 0.842 1.000 0.455 CA 1.462 12 residues pruned to eliminate duplicates Z: 15 16.116 1.983 0.645 0.613 0.857 0.500 CB 1.384 15 residues pruned to eliminate duplicates Z: 14 16.128 2.086 0.568 0.664 0.846 0.692 CB 1.389 14 residues pruned to eliminate duplicates Z: 14 16.900 2.063 0.647 0.637 0.846 0.692 CB 1.434 14 residues pruned to eliminate duplicates Z: 14 17.250 2.068 0.745 0.695 0.846 0.385 CB 1.312 14 residues pruned to eliminate duplicates Z: 14 19.016 2.053 0.771 0.666 0.846 0.462 CB 1.471 14 residues pruned to eliminate duplicates Z: 13 19.395 2.105 0.770 0.652 0.917 0.750 CB 1.423 13 residues pruned to eliminate duplicates Z: 14 19.139 2.054 0.594 0.655 0.923 0.462 CB 1.521 14 residues pruned to eliminate duplicates Z: 13 21.038 2.156 0.667 0.671 0.917 0.333 CB 1.574 13 residues pruned to eliminate duplicates Z: 7 3.457 1.499 0.627 0.380 0.833 0.667 CB 0.790 Z: 6 4.348 1.407 0.743 0.203 1.000 0.200 N 1.128 6 residues pruned to eliminate duplicates Z: 21 29.827 2.164 0.655 0.726 0.950 0.600 CB 1.598 25 residues pruned to eliminate duplicates Z: 12 28.342 2.155 0.789 0.866 0.909 0.818 N 1.785 12 residues pruned to eliminate duplicates Z: 21 25.160 2.149 0.737 0.681 0.850 0.650 CB 1.502 21 residues pruned to eliminate duplicates Z: 22 25.946 2.125 0.705 0.684 0.905 0.619 CB 1.460 22 residues pruned to eliminate duplicates Z: 23 24.769 2.091 0.615 0.659 0.909 0.636 CB 1.485 23 residues pruned to eliminate duplicates Z: 21 24.559 2.114 0.842 0.747 0.900 0.700 CB 1.257 21 residues pruned to eliminate duplicates Z: 21 27.757 2.160 0.739 0.694 0.900 0.650 CB 1.538 21 residues pruned to eliminate duplicates Z: 50 33.089 2.022 0.713 0.584 0.898 0.714 CB 1.402 62 residues pruned to eliminate duplicates Z: 12 27.827 2.210 0.881 0.866 0.909 0.545 CB 1.625 12 residues pruned to eliminate duplicates Z: 20 31.975 2.176 0.774 0.772 0.947 0.737 CB 1.576 20 residues pruned to eliminate duplicates Z: 22 27.221 2.081 0.817 0.643 0.905 0.667 CB 1.519 22 residues pruned to eliminate duplicates Z: 15 29.972 2.081 0.957 0.859 1.000 0.714 CB 1.447 15 residues pruned to eliminate duplicates Z: 15 35.664 2.139 1.067 0.921 1.000 0.857 CA 1.517 15 residues pruned to eliminate duplicates Z: 16 27.614 2.084 0.804 0.901 1.000 0.933 CB 1.354 16 residues pruned to eliminate duplicates Z: 28 24.343 1.952 0.654 0.611 1.000 0.667 CB 1.306 28 residues pruned to eliminate duplicates Z: 27 21.950 1.963 0.584 0.665 0.962 0.731 CA 1.236 43 residues pruned to eliminate duplicates Z: 16 22.166 2.061 0.817 0.825 0.933 0.933 CA 1.235 16 residues pruned to eliminate duplicates Z: 33 23.547 1.808 0.725 0.621 0.969 0.719 CB 1.229 20 residues pruned to eliminate duplicates Z: 15 33.667 2.165 0.984 0.913 1.000 0.929 CB 1.483 15 residues pruned to eliminate duplicates Z: 27 24.320 1.992 0.645 0.641 0.962 0.500 CB 1.327 27 residues pruned to eliminate duplicates Z: 27 24.881 2.023 0.662 0.616 0.962 0.577 CA 1.352 27 residues pruned to eliminate duplicates Z: 17 29.188 2.012 1.049 0.853 1.000 0.688 CA 1.309 17 residues pruned to eliminate duplicates Z: 15 32.492 2.136 1.047 0.877 1.000 0.500 CA 1.442 15 residues pruned to eliminate duplicates Z: 30 25.441 1.949 0.754 0.657 0.931 0.655 CB 1.283 30 residues pruned to eliminate duplicates Z: 29 24.588 1.952 0.720 0.622 0.964 0.643 CB 1.279 29 residues pruned to eliminate duplicates Z: 27 25.631 1.994 0.704 0.669 0.962 0.577 CB 1.316 27 residues pruned to eliminate duplicates Z: 28 23.721 1.955 0.617 0.663 0.963 0.815 CB 1.290 28 residues pruned to eliminate duplicates Z: 28 24.735 1.967 0.766 0.614 0.926 0.778 CB 1.328 28 residues pruned to eliminate duplicates Z: 28 24.564 1.950 0.763 0.640 0.926 0.778 CB 1.303 28 residues pruned to eliminate duplicates Z: 28 25.597 1.972 0.733 0.619 0.963 0.556 CB 1.338 28 residues pruned to eliminate duplicates Z: 10 7.960 1.890 0.156 0.380 1.000 0.556 CB 1.380 10 residues pruned to eliminate duplicates Z: 29 24.905 1.923 0.642 0.643 1.000 0.679 CB 1.304 29 residues pruned to eliminate duplicates Z: 27 26.210 2.021 0.729 0.609 0.962 0.615 CB 1.380 27 residues pruned to eliminate duplicates Z: 28 25.730 1.971 0.733 0.640 0.963 0.741 CB 1.320 28 residues pruned to eliminate duplicates Z: 10 9.961 1.892 0.204 0.656 0.778 0.556 CA 1.620 10 residues pruned to eliminate duplicates Z: 9 10.141 2.050 0.110 0.597 0.875 0.750 CB 1.642 9 residues pruned to eliminate duplicates Z: 9 9.741 2.121 0.178 0.537 0.750 0.625 CA 1.773 9 residues pruned to eliminate duplicates Z: 9 9.862 1.980 0.141 0.494 1.000 0.500 CB 1.552 9 residues pruned to eliminate duplicates Z: 10 12.319 1.955 0.403 0.532 0.889 0.667 CA 1.632 10 residues pruned to eliminate duplicates Z: 9 18.427 2.051 0.827 0.722 1.000 0.875 CB 1.423 10 residues pruned to eliminate duplicates Z: 8 16.173 2.111 0.712 0.816 1.000 0.857 CB 1.286 8 residues pruned to eliminate duplicates Z: 11 10.751 1.850 0.366 0.552 0.900 0.400 CA 1.421 9 residues pruned to eliminate duplicates Z: 7 16.418 2.167 0.577 0.807 1.000 0.833 CB 1.501 7 residues pruned to eliminate duplicates Z: 10 7.716 1.934 0.749 0.592 0.778 0.444 CB 0.896 10 residues pruned to eliminate duplicates Z: 11 8.871 1.969 0.667 0.548 0.800 0.700 CB 1.020 11 residues pruned to eliminate duplicates Z: 10 8.855 1.969 0.495 0.622 0.778 0.556 CB 1.150 10 residues pruned to eliminate duplicates Z: 10 8.639 2.000 0.700 0.617 0.778 0.556 CB 0.974 10 residues pruned to eliminate duplicates 289 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 17 D: 19 E: 10 F: 19 G: 12 H: 11 I: 21 J: 20 K: 16 L: 18 M: 10 N: 49 O: 29 P: 10 Q: 10 CC for partial structure against native data = 28.00 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.484, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.549, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2423 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 502 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 30.298 2.252 0.848 0.891 0.929 0.714 CA 1.506 B: 14 24.750 2.092 0.660 0.814 1.000 0.769 CA 1.505 C: 16 32.561 2.225 0.805 0.871 1.000 0.800 CA 1.527 15 residues pruned to eliminate duplicates D: 16 25.337 2.229 0.509 0.855 1.000 0.867 CA 1.434 16 residues pruned to eliminate duplicates E: 13 30.161 2.152 0.753 0.923 1.000 1.000 CB 1.622 13 residues pruned to eliminate duplicates F: 13 21.254 2.158 0.313 0.858 1.000 0.917 CA 1.595 13 residues pruned to eliminate duplicates G: 9 18.497 2.000 0.628 0.825 1.000 0.750 CA 1.516 H: 15 24.436 2.207 0.412 0.904 1.000 0.714 CA 1.493 15 residues pruned to eliminate duplicates I: 12 18.152 2.110 0.234 0.908 1.000 0.818 CA 1.493 J: 14 19.937 1.884 0.561 0.836 1.000 0.462 CB 1.408 K: 10 15.460 1.962 0.769 0.575 0.889 0.667 CA 1.553 L: 11 20.128 2.179 0.334 0.916 1.000 1.000 CA 1.547 12 residues pruned to eliminate duplicates M: 9 12.053 1.977 0.422 0.758 0.875 0.625 CB 1.377 N: 12 23.799 2.243 0.830 0.857 1.000 0.636 CA 1.288 O: 15 32.765 2.287 0.850 0.878 1.000 0.571 CB 1.502 16 residues pruned to eliminate duplicates P: 16 23.182 2.114 0.464 0.898 1.000 0.867 CB 1.383 16 residues pruned to eliminate duplicates Q: 12 26.755 2.247 0.821 0.899 0.909 0.545 CA 1.549 11 residues pruned to eliminate duplicates R: 12 17.467 2.053 0.402 0.890 1.000 0.818 CA 1.317 11 residues pruned to eliminate duplicates S: 16 30.117 2.187 0.608 0.907 1.000 0.733 CB 1.572 16 residues pruned to eliminate duplicates T: 14 28.091 2.030 0.827 0.807 1.000 0.769 N 1.606 14 residues pruned to eliminate duplicates U: 11 16.770 2.101 0.659 0.799 0.800 0.700 CA 1.463 11 residues pruned to eliminate duplicates V: 13 17.514 1.988 0.264 0.839 1.000 0.667 CB 1.503 W: 12 21.842 2.023 0.519 0.891 1.000 0.909 CB 1.540 12 residues pruned to eliminate duplicates X: 11 23.809 2.117 0.711 0.841 1.000 0.500 CB 1.550 12 residues pruned to eliminate duplicates Y: 12 21.480 2.160 0.816 0.881 0.909 0.636 CA 1.315 12 residues pruned to eliminate duplicates Z: 31 18.019 1.814 0.562 0.510 0.867 0.567 CB 1.326 10 residues pruned to eliminate duplicates Z: 11 22.746 2.175 0.567 0.868 1.000 0.800 CA 1.542 11 residues pruned to eliminate duplicates Z: 12 12.700 1.503 0.687 0.755 1.000 0.636 CA 1.203 9 residues pruned to eliminate duplicates Z: 15 28.171 2.094 0.779 0.891 1.000 0.786 CB 1.454 Z: 10 7.749 1.850 0.437 0.495 0.778 0.556 CB 1.256 Z: 13 17.585 1.950 0.496 0.773 0.917 0.750 CB 1.491 13 residues pruned to eliminate duplicates Z: 15 24.716 2.048 0.777 0.897 1.000 0.643 CB 1.300 15 residues pruned to eliminate duplicates Z: 13 32.177 2.131 0.941 0.860 1.000 0.750 CA 1.652 14 residues pruned to eliminate duplicates Z: 15 23.543 2.064 0.555 0.915 1.000 0.929 CB 1.386 15 residues pruned to eliminate duplicates Z: 12 19.868 2.128 0.544 0.824 0.909 0.636 CA 1.516 12 residues pruned to eliminate duplicates Z: 13 20.646 2.006 0.560 0.835 1.000 0.667 CB 1.427 13 residues pruned to eliminate duplicates Z: 12 12.723 1.971 0.640 0.492 0.909 0.636 CB 1.315 Z: 8 8.018 1.806 0.574 0.533 0.714 0.429 O 1.444 Z: 9 10.091 1.996 0.397 0.381 1.000 0.625 CA 1.452 10 residues pruned to eliminate duplicates Z: 11 22.483 2.235 0.442 0.879 1.000 0.900 CA 1.599 11 residues pruned to eliminate duplicates Z: 15 22.548 1.997 0.566 0.910 1.000 0.929 CB 1.367 15 residues pruned to eliminate duplicates Z: 8 5.759 1.812 0.349 0.432 0.714 0.429 N 1.337 8 residues pruned to eliminate duplicates Z: 8 4.531 1.727 0.614 0.342 0.571 0.429 CB 1.277 Z: 11 27.397 2.134 0.839 0.909 1.000 0.700 CB 1.566 13 residues pruned to eliminate duplicates Z: 15 27.137 2.096 0.764 0.839 1.000 0.857 CB 1.465 15 residues pruned to eliminate duplicates Z: 11 26.885 2.220 0.765 0.853 0.900 0.800 CA 1.781 Z: 9 11.105 1.975 0.438 0.713 0.875 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 9 10.690 2.000 0.526 0.509 0.875 0.625 CA 1.403 Z: 15 34.263 2.241 0.866 0.911 1.000 0.857 CB 1.552 15 residues pruned to eliminate duplicates Z: 10 22.749 2.130 0.545 0.865 1.000 0.778 CB 1.689 8 residues pruned to eliminate duplicates Z: 13 21.821 1.921 0.737 0.879 1.000 0.417 CB 1.369 12 residues pruned to eliminate duplicates Z: 12 7.803 1.883 0.467 0.453 0.818 0.636 CB 1.092 Z: 13 18.693 1.882 0.713 0.841 0.917 0.500 N 1.362 13 residues pruned to eliminate duplicates Z: 12 21.678 1.899 0.816 0.900 1.000 0.636 CB 1.354 12 residues pruned to eliminate duplicates Z: 10 14.125 2.001 0.453 0.853 0.778 0.444 CA 1.539 10 residues pruned to eliminate duplicates Z: 16 27.233 2.167 0.533 0.926 1.000 0.867 CB 1.485 16 residues pruned to eliminate duplicates Z: 9 5.340 1.566 0.600 0.378 0.875 0.500 CB 0.981 Z: 11 22.713 2.134 0.629 0.917 1.000 1.000 CA 1.458 Z: 10 21.138 2.221 0.599 0.904 1.000 0.889 CA 1.412 11 residues pruned to eliminate duplicates Z: 11 24.274 2.213 0.629 0.906 0.900 0.700 CB 1.683 12 residues pruned to eliminate duplicates Z: 15 20.580 1.964 0.716 0.648 0.929 0.857 CB 1.530 15 residues pruned to eliminate duplicates Z: 10 13.233 1.896 0.457 0.719 0.889 0.889 CB 1.473 Z: 12 25.115 2.175 0.951 0.918 0.909 0.545 CA 1.385 12 residues pruned to eliminate duplicates Z: 12 23.582 1.912 0.956 0.842 0.909 0.727 CA 1.559 11 residues pruned to eliminate duplicates Z: 11 19.526 2.196 0.311 0.916 1.000 0.800 CA 1.514 11 residues pruned to eliminate duplicates Z: 11 16.944 2.180 0.152 0.897 1.000 0.800 CA 1.527 11 residues pruned to eliminate duplicates Z: 13 12.044 1.976 0.326 0.461 0.917 0.583 CA 1.507 13 residues pruned to eliminate duplicates Z: 11 16.750 2.164 0.401 0.895 0.800 0.700 CA 1.566 11 residues pruned to eliminate duplicates Z: 11 26.656 2.077 0.914 0.929 1.000 0.800 CB 1.484 11 residues pruned to eliminate duplicates Z: 16 22.657 2.182 0.558 0.894 0.867 0.667 CB 1.425 16 residues pruned to eliminate duplicates Z: 11 16.155 2.079 0.604 0.656 0.900 0.900 CB 1.474 12 residues pruned to eliminate duplicates Z: 11 19.889 2.118 0.582 0.814 1.000 0.800 CA 1.428 11 residues pruned to eliminate duplicates Z: 15 30.866 2.267 0.573 0.941 1.000 1.000 CA 1.605 15 residues pruned to eliminate duplicates Z: 13 17.820 2.018 0.373 0.884 1.000 0.833 CA 1.342 13 residues pruned to eliminate duplicates Z: 23 20.089 1.963 0.404 0.557 0.955 0.636 CB 1.540 23 residues pruned to eliminate duplicates Z: 10 16.905 2.249 0.387 0.887 1.000 1.000 CA 1.302 10 residues pruned to eliminate duplicates Z: 10 23.965 2.203 0.778 0.860 1.000 0.444 CA 1.499 11 residues pruned to eliminate duplicates Z: 13 28.599 2.151 0.729 0.846 1.000 0.750 CB 1.650 13 residues pruned to eliminate duplicates Z: 13 19.010 1.874 0.971 0.706 0.917 0.833 CB 1.344 11 residues pruned to eliminate duplicates Z: 9 11.203 1.875 0.662 0.662 1.000 0.500 CB 1.093 9 residues pruned to eliminate duplicates Z: 6 5.927 1.642 0.056 0.716 1.000 0.800 CA 1.258 6 residues pruned to eliminate duplicates Z: 12 22.849 2.106 0.577 0.846 1.000 0.727 CA 1.541 11 residues pruned to eliminate duplicates Z: 8 18.317 2.124 0.717 0.822 1.000 0.571 CA 1.437 8 residues pruned to eliminate duplicates Z: 13 23.185 2.080 0.753 0.834 0.917 0.500 CB 1.502 13 residues pruned to eliminate duplicates Z: 16 30.334 2.208 0.765 0.909 1.000 0.867 CB 1.426 16 residues pruned to eliminate duplicates Z: 20 22.255 1.960 0.619 0.630 0.947 0.526 CB 1.502 14 residues pruned to eliminate duplicates Z: 15 29.052 2.104 0.902 0.881 1.000 0.857 CB 1.406 15 residues pruned to eliminate duplicates Z: 10 18.508 2.075 0.741 0.832 1.000 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 19 28.138 2.197 0.815 0.706 0.889 0.778 CA 1.551 21 residues pruned to eliminate duplicates Z: 16 11.849 1.821 0.587 0.360 0.867 0.533 CB 1.420 Z: 20 29.150 2.108 0.690 0.703 0.947 0.684 CB 1.647 24 residues pruned to eliminate duplicates Z: 9 13.083 1.837 0.554 0.744 1.000 0.250 CB 1.302 9 residues pruned to eliminate duplicates Z: 22 19.368 1.965 0.432 0.623 0.857 0.571 CA 1.560 22 residues pruned to eliminate duplicates Z: 13 22.531 2.103 0.509 0.897 1.000 1.000 CA 1.467 13 residues pruned to eliminate duplicates Z: 13 20.376 1.939 0.594 0.797 1.000 0.667 CB 1.468 13 residues pruned to eliminate duplicates Z: 6 7.555 2.031 0.398 0.566 0.800 0.800 CA 1.395 Z: 14 21.475 2.079 0.666 0.625 1.000 0.769 CA 1.528 14 residues pruned to eliminate duplicates Z: 6 8.444 1.818 1.027 0.548 0.800 0.600 CA 1.222 Z: 7 6.460 1.743 0.104 0.745 0.833 0.667 CB 1.321 7 residues pruned to eliminate duplicates Z: 13 28.526 2.075 0.793 0.906 1.000 0.833 CB 1.574 13 residues pruned to eliminate duplicates Z: 11 12.004 2.087 0.518 0.568 0.900 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 12 8.969 1.717 0.426 0.501 1.000 0.545 CB 1.103 Z: 15 33.429 2.248 0.717 0.903 1.000 0.714 CB 1.650 15 residues pruned to eliminate duplicates Z: 19 14.654 1.950 0.674 0.348 0.833 0.500 CB 1.498 27 residues pruned to eliminate duplicates Z: 14 31.312 2.322 0.674 0.928 1.000 0.923 CB 1.565 14 residues pruned to eliminate duplicates Z: 11 17.722 2.126 0.142 0.912 1.000 0.900 CB 1.635 11 residues pruned to eliminate duplicates Z: 22 22.145 2.091 0.731 0.606 0.857 0.667 CB 1.408 22 residues pruned to eliminate duplicates Z: 8 10.124 2.044 0.221 0.678 1.000 0.857 CB 1.302 8 residues pruned to eliminate duplicates Z: 13 20.421 2.048 0.703 0.827 0.917 0.667 CA 1.390 13 residues pruned to eliminate duplicates Z: 8 12.196 1.903 0.286 0.640 1.000 0.714 CA 1.652 9 residues pruned to eliminate duplicates Z: 13 19.986 1.957 0.741 0.895 1.000 0.583 CB 1.214 12 residues pruned to eliminate duplicates Z: 6 2.716 1.566 0.208 0.654 0.800 0.600 CB 0.695 Z: 10 25.107 2.125 0.822 0.889 1.000 0.667 CB 1.557 10 residues pruned to eliminate duplicates Z: 13 20.038 1.977 0.839 0.882 0.917 0.750 CB 1.255 13 residues pruned to eliminate duplicates Z: 20 32.534 2.214 0.577 0.727 0.947 0.789 CA 1.839 21 residues pruned to eliminate duplicates Z: 10 3.850 1.742 0.315 0.250 0.556 0.333 CB 1.345 10 residues pruned to eliminate duplicates Z: 20 27.671 2.109 0.836 0.783 0.842 0.842 CB 1.517 20 residues pruned to eliminate duplicates Z: 12 20.099 1.998 0.492 0.829 1.000 0.545 CB 1.530 12 residues pruned to eliminate duplicates Z: 12 23.061 2.117 0.470 0.869 1.000 0.909 CA 1.632 12 residues pruned to eliminate duplicates Z: 11 23.722 2.150 0.739 0.834 0.900 0.600 CA 1.671 11 residues pruned to eliminate duplicates Z: 11 23.468 2.105 0.521 0.882 1.000 0.600 CB 1.677 11 residues pruned to eliminate duplicates Z: 9 10.712 1.767 0.633 0.570 1.000 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 11 23.022 2.222 0.460 0.889 1.000 0.800 CB 1.615 11 residues pruned to eliminate duplicates Z: 11 25.112 2.092 0.783 0.930 1.000 0.400 CB 1.489 10 residues pruned to eliminate duplicates Z: 28 22.467 1.953 0.581 0.663 0.852 0.815 CB 1.413 19 residues pruned to eliminate duplicates Z: 12 15.927 1.947 0.978 0.629 0.818 0.727 CB 1.350 12 residues pruned to eliminate duplicates Z: 12 17.176 2.048 0.309 0.896 1.000 1.000 CA 1.385 12 residues pruned to eliminate duplicates Z: 6 4.173 1.739 0.032 0.695 1.000 0.800 CB 0.871 Z: 12 24.716 1.940 1.087 0.915 1.000 0.727 CB 1.300 12 residues pruned to eliminate duplicates Z: 15 32.030 2.282 0.743 0.925 1.000 1.000 CA 1.510 15 residues pruned to eliminate duplicates Z: 10 8.168 1.786 0.204 0.454 0.889 0.556 CB 1.493 9 residues pruned to eliminate duplicates Z: 21 21.385 1.996 0.615 0.612 0.850 0.600 CB 1.570 21 residues pruned to eliminate duplicates Z: 8 11.995 2.008 0.769 0.822 1.000 0.857 CB 0.965 8 residues pruned to eliminate duplicates Z: 8 2.097 1.681 -0.102 0.340 0.857 0.571 CB 0.730 Z: 16 20.906 1.973 0.658 0.892 1.000 0.933 CA 1.185 16 residues pruned to eliminate duplicates Z: 15 14.985 1.973 0.336 0.557 0.929 0.857 CA 1.549 16 residues pruned to eliminate duplicates Z: 14 23.892 1.922 0.672 0.820 1.000 0.769 CB 1.563 14 residues pruned to eliminate duplicates Z: 7 12.326 2.086 0.190 0.806 1.000 0.833 CB 1.552 7 residues pruned to eliminate duplicates Z: 16 25.663 2.202 0.532 0.897 1.000 0.933 CA 1.406 16 residues pruned to eliminate duplicates Z: 12 23.349 2.197 0.657 0.855 0.909 0.636 CA 1.569 12 residues pruned to eliminate duplicates Z: 7 3.380 1.465 0.131 0.451 1.000 0.667 N 0.876 Z: 13 25.910 1.982 0.867 0.860 1.000 0.417 CB 1.487 12 residues pruned to eliminate duplicates Z: 12 17.524 2.047 0.737 0.891 1.000 0.545 CB 1.068 12 residues pruned to eliminate duplicates Z: 7 3.024 1.452 0.289 0.450 0.833 0.667 CB 0.833 Z: 10 8.689 1.683 0.440 0.693 0.889 0.778 CB 1.127 6 residues pruned to eliminate duplicates Z: 14 11.596 1.818 0.486 0.533 0.846 0.538 CB 1.362 14 residues pruned to eliminate duplicates Z: 11 22.174 2.107 0.655 0.894 1.000 0.600 CB 1.442 11 residues pruned to eliminate duplicates Z: 6 3.510 1.598 0.015 0.656 0.800 0.800 O 1.047 Z: 14 22.399 1.906 0.792 0.902 0.846 0.538 CA 1.533 14 residues pruned to eliminate duplicates Z: 15 6.762 1.629 0.396 0.371 0.786 0.571 CB 1.161 Z: 13 5.725 1.715 0.326 0.385 0.667 0.500 CB 1.232 13 residues pruned to eliminate duplicates Z: 38 27.834 1.916 0.541 0.691 0.919 0.676 CB 1.416 31 residues pruned to eliminate duplicates Z: 10 9.636 1.719 0.474 0.674 0.889 0.778 N 1.214 Z: 37 30.365 1.990 0.651 0.584 1.000 0.639 CA 1.421 38 residues pruned to eliminate duplicates Z: 9 14.978 2.030 0.464 0.843 1.000 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 50 25.203 1.976 0.409 0.523 0.898 0.592 CB 1.409 33 residues pruned to eliminate duplicates Z: 7 9.880 2.083 0.329 0.596 1.000 0.667 CA 1.330 7 residues pruned to eliminate duplicates Z: 11 21.925 2.133 0.616 0.888 0.900 0.800 CA 1.611 11 residues pruned to eliminate duplicates Z: 13 17.578 1.970 0.284 0.895 1.000 0.917 CB 1.438 13 residues pruned to eliminate duplicates Z: 8 14.802 2.076 0.412 0.636 1.000 0.857 CB 1.680 8 residues pruned to eliminate duplicates Z: 18 23.642 2.096 0.604 0.638 0.941 0.529 CB 1.593 18 residues pruned to eliminate duplicates Z: 16 22.902 1.972 0.926 0.893 0.933 0.667 CB 1.197 15 residues pruned to eliminate duplicates Z: 9 13.354 1.989 0.804 0.805 0.750 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 11 26.777 2.180 0.737 0.860 1.000 0.800 CB 1.644 11 residues pruned to eliminate duplicates Z: 35 24.212 1.962 0.605 0.613 0.941 0.559 CB 1.260 35 residues pruned to eliminate duplicates Z: 11 9.681 1.810 0.464 0.411 0.900 0.500 CB 1.410 Z: 15 22.631 2.029 0.588 0.826 1.000 0.643 CA 1.416 15 residues pruned to eliminate duplicates Z: 10 16.149 2.123 0.529 0.765 1.000 0.889 CB 1.310 10 residues pruned to eliminate duplicates Z: 49 23.972 1.954 0.467 0.531 0.875 0.562 CB 1.339 36 residues pruned to eliminate duplicates Z: 7 6.145 1.457 0.639 0.615 1.000 0.500 CB 0.942 Z: 18 20.308 1.960 0.737 0.710 0.882 0.588 CB 1.355 18 residues pruned to eliminate duplicates Z: 8 4.379 1.653 -0.010 0.518 0.857 0.429 CB 1.159 8 residues pruned to eliminate duplicates Z: 8 9.772 1.855 0.624 0.557 0.857 0.429 CB 1.353 8 residues pruned to eliminate duplicates Z: 15 28.363 2.081 0.776 0.861 1.000 0.786 CB 1.507 15 residues pruned to eliminate duplicates Z: 14 10.193 1.779 0.699 0.469 0.769 0.615 CB 1.256 14 residues pruned to eliminate duplicates Z: 8 2.659 1.431 0.360 0.131 0.857 0.143 C 0.955 Z: 24 19.596 1.922 0.691 0.674 0.870 0.739 CB 1.232 24 residues pruned to eliminate duplicates Z: 27 16.844 1.909 0.660 0.505 0.846 0.577 CB 1.226 14 residues pruned to eliminate duplicates Z: 7 4.560 1.645 0.668 0.415 0.833 0.500 CA 0.889 Z: 15 27.205 2.104 0.803 0.901 1.000 0.786 CB 1.368 15 residues pruned to eliminate duplicates Z: 6 6.390 1.624 0.099 0.826 1.000 0.800 CA 1.208 6 residues pruned to eliminate duplicates Z: 8 4.542 1.493 0.398 0.524 0.714 0.714 CB 1.123 7 residues pruned to eliminate duplicates Z: 9 10.493 1.873 0.458 0.732 0.875 0.750 CB 1.260 8 residues pruned to eliminate duplicates Z: 6 6.891 1.830 0.727 0.586 0.800 0.600 CB 1.122 Z: 7 4.018 1.606 0.299 0.238 0.833 0.500 CB 1.279 Z: 9 12.592 1.964 0.477 0.425 1.000 0.500 CB 1.658 9 residues pruned to eliminate duplicates Z: 12 5.602 1.608 0.155 0.398 0.818 0.455 CB 1.238 12 residues pruned to eliminate duplicates Z: 16 9.978 1.795 0.390 0.471 0.733 0.600 N 1.450 16 residues pruned to eliminate duplicates Z: 12 13.984 1.950 0.615 0.569 0.818 0.727 CB 1.531 12 residues pruned to eliminate duplicates Z: 7 11.764 1.747 0.744 0.839 1.000 0.833 CA 1.177 7 residues pruned to eliminate duplicates Z: 8 5.658 1.478 0.262 0.581 0.857 0.429 N 1.238 6 residues pruned to eliminate duplicates Z: 6 3.546 1.776 0.425 0.762 1.000 0.800 CB 0.496 Z: 9 10.829 1.905 0.411 0.416 1.000 0.500 CB 1.556 9 residues pruned to eliminate duplicates Z: 8 6.724 1.777 0.317 0.373 1.000 0.286 CA 1.243 8 residues pruned to eliminate duplicates Z: 9 12.673 1.933 0.308 0.641 1.000 0.875 CA 1.552 9 residues pruned to eliminate duplicates Z: 23 22.819 1.945 0.638 0.779 1.000 0.727 CB 1.194 23 residues pruned to eliminate duplicates Z: 15 25.002 2.016 0.735 0.903 1.000 0.786 CB 1.362 15 residues pruned to eliminate duplicates Z: 13 23.617 2.023 0.591 0.881 1.000 0.833 CB 1.534 13 residues pruned to eliminate duplicates Z: 8 6.181 1.644 0.289 0.478 0.857 0.571 CA 1.316 8 residues pruned to eliminate duplicates Z: 6 10.220 1.975 0.239 0.806 1.000 0.800 CB 1.431 Z: 10 16.475 1.954 0.364 0.859 1.000 1.000 CA 1.517 10 residues pruned to eliminate duplicates Z: 7 10.026 1.745 0.511 0.873 1.000 1.000 CB 1.130 6 residues pruned to eliminate duplicates Z: 13 19.319 1.946 0.699 0.781 0.917 0.500 CB 1.437 13 residues pruned to eliminate duplicates Z: 7 3.100 1.591 0.198 0.378 0.667 0.500 CA 1.135 Z: 7 6.255 1.743 0.718 0.822 0.833 0.667 CB 0.774 7 residues pruned to eliminate duplicates Z: 39 32.539 2.043 0.645 0.641 0.947 0.763 CB 1.453 46 residues pruned to eliminate duplicates Z: 9 11.434 1.889 0.844 0.742 0.875 0.625 CB 1.068 9 residues pruned to eliminate duplicates Z: 8 3.755 1.827 0.224 0.392 0.571 0.286 N 1.245 7 residues pruned to eliminate duplicates Z: 10 5.566 1.785 0.360 0.394 0.667 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 15 8.702 1.781 0.405 0.486 0.857 0.571 CB 1.100 Z: 6 3.937 1.537 0.237 0.783 0.800 0.800 CB 0.902 6 1.583 1.435 0.083 0.748 0.800 0.800 CB 0.456 ? Z: 6 3.642 1.509 0.684 0.518 1.000 0.800 CB 0.629 Z: 16 21.916 1.989 0.633 0.872 1.000 0.800 CA 1.270 16 residues pruned to eliminate duplicates Z: 7 3.880 1.679 0.292 0.594 0.833 0.833 CB 0.801 Z: 39 23.229 1.912 0.732 0.516 0.895 0.553 CB 1.251 39 residues pruned to eliminate duplicates Z: 8 7.999 1.875 0.328 0.706 1.000 0.571 CA 1.007 8 residues pruned to eliminate duplicates Z: 8 4.681 1.636 0.490 0.753 1.000 0.714 CB 0.580 Z: 7 20.157 2.010 0.965 0.859 1.000 0.833 CA 1.533 7 residues pruned to eliminate duplicates Z: 16 23.492 2.013 0.819 0.794 1.000 0.733 CB 1.281 16 residues pruned to eliminate duplicates Z: 13 11.131 1.839 0.694 0.467 0.833 0.833 CA 1.279 13 residues pruned to eliminate duplicates Z: 8 10.191 1.643 0.623 0.771 1.000 0.857 CA 1.137 8 residues pruned to eliminate duplicates Z: 10 21.146 2.157 0.583 0.887 1.000 0.667 CB 1.489 10 residues pruned to eliminate duplicates Z: 16 17.884 1.750 0.709 0.646 0.867 0.600 CA 1.554 16 residues pruned to eliminate duplicates Z: 7 2.226 1.457 0.790 0.262 0.667 0.333 CB 0.686 Z: 7 4.634 1.361 0.379 0.547 1.000 0.833 N 0.962 Z: 14 22.163 2.092 0.588 0.821 1.000 0.846 CB 1.400 14 residues pruned to eliminate duplicates Z: 9 12.491 1.967 0.327 0.670 1.000 0.875 CB 1.447 10 residues pruned to eliminate duplicates Z: 30 21.822 1.927 0.669 0.641 0.897 0.517 CB 1.232 30 residues pruned to eliminate duplicates 6 1.663 1.753 0.150 0.108 0.600 0.200 CB 1.011 ? Z: 13 9.379 1.844 0.688 0.514 0.917 0.750 CB 0.935 15 residues pruned to eliminate duplicates Z: 13 10.327 1.833 0.632 0.529 0.750 0.583 CB 1.291 13 residues pruned to eliminate duplicates Z: 10 3.251 1.502 0.352 0.314 0.889 0.444 CB 0.738 Z: 8 9.006 1.874 0.502 0.644 1.000 0.429 CB 1.057 8 residues pruned to eliminate duplicates Z: 8 6.033 1.673 0.258 0.495 0.857 0.429 O 1.270 Z: 8 13.976 2.045 0.503 0.734 1.000 0.857 CB 1.393 8 residues pruned to eliminate duplicates Z: 10 8.487 1.795 0.194 0.643 0.889 0.333 CB 1.299 10 residues pruned to eliminate duplicates Z: 13 6.287 1.700 0.482 0.400 0.750 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 4.942 1.969 0.142 0.606 0.800 0.800 CB 1.110 6 residues pruned to eliminate duplicates Z: 7 4.061 1.699 0.084 0.384 1.000 0.500 CA 1.018 7 residues pruned to eliminate duplicates Z: 11 8.229 1.794 0.307 0.627 0.900 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 10 12.646 1.918 0.920 0.862 0.778 0.222 CB 1.080 10 residues pruned to eliminate duplicates Z: 11 11.141 1.982 0.761 0.393 0.800 0.800 CB 1.414 11 residues pruned to eliminate duplicates Z: 21 11.426 1.676 0.225 0.627 0.900 0.650 CB 1.227 21 residues pruned to eliminate duplicates Z: 6 3.216 1.907 -0.477 0.736 1.000 0.600 CB 1.165 6 residues pruned to eliminate duplicates 7 1.794 1.246 0.099 0.370 0.667 0.500 CB 0.922 ? Z: 15 9.304 1.527 0.554 0.512 0.857 0.500 CB 1.208 13 residues pruned to eliminate duplicates Z: 47 36.539 2.062 0.780 0.640 0.870 0.543 CB 1.481 49 residues pruned to eliminate duplicates Z: 7 7.164 1.712 0.440 0.861 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 3.971 1.504 0.259 0.383 0.833 0.667 N 1.164 Z: 10 4.049 1.607 0.264 0.391 0.667 0.556 CB 1.119 10 residues pruned to eliminate duplicates Z: 25 13.041 1.782 0.505 0.428 0.833 0.708 CB 1.284 25 residues pruned to eliminate duplicates Z: 17 24.761 1.832 0.964 0.767 1.000 0.562 CA 1.358 17 residues pruned to eliminate duplicates Z: 8 4.879 1.570 0.605 0.384 0.714 0.571 CB 1.159 Z: 21 22.489 2.067 0.435 0.618 0.900 0.700 N 1.684 21 residues pruned to eliminate duplicates Z: 6 2.539 1.689 0.034 0.639 0.800 0.600 CB 0.714 Z: 12 16.169 2.008 0.620 0.853 0.909 0.455 CB 1.219 12 residues pruned to eliminate duplicates Z: 13 10.633 1.799 0.355 0.607 0.833 0.583 CB 1.365 10 residues pruned to eliminate duplicates Z: 11 7.049 1.440 0.509 0.412 0.900 0.500 CB 1.250 9 residues pruned to eliminate duplicates Z: 23 20.775 1.888 0.580 0.658 0.955 0.773 CB 1.343 23 residues pruned to eliminate duplicates Z: 7 4.466 1.728 -0.177 0.702 1.000 0.833 O 1.067 5 residues pruned to eliminate duplicates Z: 8 15.096 1.951 0.556 0.835 1.000 1.000 CB 1.408 8 residues pruned to eliminate duplicates Z: 32 13.399 1.820 0.339 0.493 0.806 0.581 CB 1.233 32 residues pruned to eliminate duplicates Z: 13 30.594 2.172 1.015 0.855 0.917 0.833 CB 1.625 13 residues pruned to eliminate duplicates Z: 6 3.060 1.309 0.483 0.297 0.800 0.400 O 1.106 Z: 9 11.977 1.762 0.595 0.834 1.000 0.625 CB 1.130 Z: 19 18.021 2.008 0.644 0.594 0.889 0.611 CB 1.324 19 residues pruned to eliminate duplicates Z: 6 3.702 1.513 0.544 0.593 0.600 0.400 CB 1.081 Z: 9 4.793 1.358 0.505 0.522 0.875 0.625 CA 0.927 Z: 11 28.251 2.222 0.831 0.908 1.000 0.700 CA 1.560 11 residues pruned to eliminate duplicates Z: 8 2.956 1.445 0.135 0.388 0.714 0.571 N 1.074 Z: 8 2.724 1.548 0.396 0.210 0.714 0.429 CB 0.939 Z: 10 6.996 1.654 0.405 0.428 0.889 0.778 N 1.216 Z: 11 20.822 2.131 0.454 0.811 1.000 0.800 CA 1.620 11 residues pruned to eliminate duplicates Z: 28 26.994 2.042 0.664 0.724 0.926 0.667 CB 1.349 28 residues pruned to eliminate duplicates Z: 8 4.395 1.508 0.753 0.400 0.571 0.429 O 1.222 6 1.819 1.451 0.337 0.299 0.800 0.400 CB 0.656 ? Z: 24 23.608 2.087 0.468 0.674 0.957 0.739 CA 1.431 24 residues pruned to eliminate duplicates Z: 16 16.379 1.761 0.940 0.573 0.867 0.333 CB 1.331 17 residues pruned to eliminate duplicates 9 1.401 1.485 0.121 0.291 0.625 0.500 CB 0.602 ? Z: 10 3.922 1.786 0.091 0.559 0.889 0.778 CB 0.713 15 residues pruned to eliminate duplicates Z: 10 12.824 1.835 0.488 0.786 1.000 0.556 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 5.671 1.676 0.125 0.518 1.000 0.714 CB 1.117 7 residues pruned to eliminate duplicates Z: 21 7.732 1.758 0.332 0.477 0.800 0.650 CB 0.945 21 residues pruned to eliminate duplicates Z: 23 22.567 2.010 0.592 0.689 0.864 0.682 CB 1.464 23 residues pruned to eliminate duplicates Z: 9 6.204 1.597 0.436 0.413 1.000 0.375 CB 1.048 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.825 1.768 0.097 0.616 1.000 0.714 CB 1.016 8 residues pruned to eliminate duplicates Z: 7 7.846 1.951 0.179 0.645 1.000 0.833 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 3.094 1.510 0.613 0.281 0.800 0.600 CA 0.910 6 residues pruned to eliminate duplicates Z: 7 5.080 2.198 0.127 0.429 0.667 0.333 CB 1.352 7 residues pruned to eliminate duplicates Z: 6 5.956 2.248 0.474 0.437 0.800 0.400 CB 1.072 6 residues pruned to eliminate duplicates Z: 7 7.942 2.121 0.283 0.528 1.000 0.667 CB 1.159 Z: 12 6.378 1.622 0.532 0.420 0.909 0.273 CB 0.925 16 residues pruned to eliminate duplicates Z: 7 3.625 1.448 0.380 0.491 1.000 0.833 CA 0.747 7 residues pruned to eliminate duplicates Z: 45 24.661 2.016 0.505 0.549 0.841 0.614 CB 1.389 45 residues pruned to eliminate duplicates Z: 9 9.804 2.024 0.268 0.605 0.875 0.750 CA 1.397 9 residues pruned to eliminate duplicates Z: 46 30.376 1.990 0.686 0.593 0.911 0.711 CB 1.356 46 residues pruned to eliminate duplicates Z: 9 8.987 1.872 0.673 0.561 0.750 0.500 CA 1.275 9 residues pruned to eliminate duplicates Z: 13 12.860 1.908 0.563 0.488 0.833 0.583 CA 1.512 21 residues pruned to eliminate duplicates Z: 6 2.573 1.741 0.344 0.339 0.800 0.400 CA 0.732 Z: 17 31.595 2.068 0.827 0.766 1.000 0.812 CA 1.652 17 residues pruned to eliminate duplicates Z: 20 33.408 2.237 0.755 0.670 0.947 0.737 CA 1.761 26 residues pruned to eliminate duplicates Z: 24 33.376 2.044 0.937 0.600 0.957 0.652 CA 1.671 24 residues pruned to eliminate duplicates Z: 23 26.027 2.025 0.723 0.579 0.909 0.773 CA 1.621 23 residues pruned to eliminate duplicates Z: 20 32.735 2.253 0.702 0.661 0.947 0.684 CA 1.781 20 residues pruned to eliminate duplicates Z: 20 39.199 2.207 1.088 0.690 0.947 0.895 CA 1.730 20 residues pruned to eliminate duplicates Z: 13 31.557 2.146 0.938 0.875 1.000 0.833 CB 1.593 13 residues pruned to eliminate duplicates Z: 13 31.708 2.168 1.104 0.837 0.917 0.667 CB 1.637 13 residues pruned to eliminate duplicates Z: 13 34.331 2.172 1.023 0.883 1.000 0.833 CB 1.630 13 residues pruned to eliminate duplicates Z: 19 29.977 2.175 0.848 0.647 0.944 0.667 CA 1.623 19 residues pruned to eliminate duplicates Z: 23 25.689 2.017 0.704 0.583 0.955 0.591 CA 1.541 23 residues pruned to eliminate duplicates Z: 23 24.384 1.939 0.751 0.643 0.909 0.682 CA 1.473 23 residues pruned to eliminate duplicates Z: 29 17.135 1.979 0.303 0.558 0.929 0.571 CB 1.279 29 residues pruned to eliminate duplicates Z: 13 18.297 1.984 0.859 0.831 0.833 0.833 CB 1.291 13 residues pruned to eliminate duplicates Z: 12 18.340 2.073 0.605 0.830 0.909 0.636 CB 1.375 12 residues pruned to eliminate duplicates Z: 12 17.262 2.102 0.532 0.742 0.909 0.364 CB 1.431 12 residues pruned to eliminate duplicates Z: 13 16.586 1.961 0.533 0.739 0.917 0.500 CB 1.402 13 residues pruned to eliminate duplicates Z: 12 18.922 2.084 0.682 0.754 0.909 0.273 CB 1.428 12 residues pruned to eliminate duplicates Z: 11 23.478 2.210 0.641 0.923 1.000 0.800 CB 1.439 11 residues pruned to eliminate duplicates Z: 13 20.881 1.995 0.821 0.845 0.917 0.500 CB 1.345 13 residues pruned to eliminate duplicates Z: 11 10.859 1.934 0.360 0.478 0.900 0.800 CB 1.482 11 residues pruned to eliminate duplicates Z: 20 27.106 2.097 0.397 0.748 1.000 0.842 CB 1.702 20 residues pruned to eliminate duplicates Z: 13 9.855 1.838 0.468 0.396 0.917 0.667 CB 1.284 13 residues pruned to eliminate duplicates Z: 22 23.000 2.013 0.542 0.691 0.905 0.714 CB 1.500 22 residues pruned to eliminate duplicates Z: 14 11.355 1.771 0.608 0.470 0.923 0.769 CB 1.234 14 residues pruned to eliminate duplicates Z: 19 12.031 1.802 0.193 0.564 0.944 0.722 CB 1.313 19 residues pruned to eliminate duplicates Z: 22 22.983 1.998 0.482 0.740 0.857 0.857 CB 1.595 22 residues pruned to eliminate duplicates Z: 47 21.728 1.852 0.345 0.589 0.870 0.609 CB 1.358 38 residues pruned to eliminate duplicates Z: 9 8.839 1.825 0.607 0.725 0.750 0.500 N 1.161 9 residues pruned to eliminate duplicates Z: 21 15.976 2.022 0.361 0.565 0.800 0.650 CB 1.524 21 residues pruned to eliminate duplicates Z: 20 21.573 2.065 0.374 0.594 0.947 0.737 CB 1.683 20 residues pruned to eliminate duplicates Z: 22 24.096 1.989 0.508 0.676 0.905 0.762 CB 1.648 22 residues pruned to eliminate duplicates Z: 21 25.524 2.019 0.551 0.699 0.950 0.800 CB 1.601 21 residues pruned to eliminate duplicates Z: 21 22.856 2.004 0.549 0.673 0.900 0.750 CB 1.559 21 residues pruned to eliminate duplicates Z: 22 21.270 1.979 0.505 0.620 0.952 0.714 CB 1.461 22 residues pruned to eliminate duplicates Z: 21 25.660 2.037 0.478 0.713 0.950 0.750 CB 1.655 21 residues pruned to eliminate duplicates Z: 21 23.782 2.033 0.534 0.686 0.900 0.650 CB 1.596 21 residues pruned to eliminate duplicates Z: 19 14.115 1.793 0.385 0.677 0.944 0.556 CB 1.206 18 residues pruned to eliminate duplicates Z: 12 28.894 2.152 0.803 0.899 1.000 0.636 CB 1.605 17 residues pruned to eliminate duplicates Z: 13 17.930 1.989 0.458 0.867 0.917 0.667 CB 1.425 13 residues pruned to eliminate duplicates Z: 21 14.400 1.735 0.436 0.636 0.900 0.800 CB 1.264 21 residues pruned to eliminate duplicates Z: 13 22.987 2.010 0.650 0.791 1.000 0.667 CB 1.550 13 residues pruned to eliminate duplicates Z: 14 20.352 1.958 0.850 0.758 0.846 0.462 CB 1.463 14 residues pruned to eliminate duplicates Z: 12 25.392 2.162 0.736 0.859 1.000 0.545 CB 1.502 12 residues pruned to eliminate duplicates Z: 14 17.164 1.922 0.418 0.744 1.000 0.538 CB 1.405 14 residues pruned to eliminate duplicates Z: 14 18.715 1.929 0.635 0.721 0.923 0.462 CB 1.460 14 residues pruned to eliminate duplicates Z: 15 15.965 1.879 0.407 0.675 1.000 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 12 20.368 2.183 0.586 0.789 0.818 0.636 CA 1.681 12 residues pruned to eliminate duplicates Z: 11 27.734 2.231 0.643 0.921 1.000 1.000 CA 1.684 10 residues pruned to eliminate duplicates Z: 11 22.332 2.178 0.766 0.824 0.900 0.600 CB 1.541 11 residues pruned to eliminate duplicates Z: 11 27.435 2.227 0.923 0.825 0.900 0.800 CB 1.700 11 residues pruned to eliminate duplicates Z: 11 24.792 2.175 0.810 0.810 1.000 0.700 CA 1.521 11 residues pruned to eliminate duplicates Z: 12 16.674 2.059 0.518 0.731 0.818 0.636 CA 1.597 12 residues pruned to eliminate duplicates Z: 13 23.801 2.069 1.072 0.677 0.917 0.500 CB 1.485 12 residues pruned to eliminate duplicates Z: 12 24.616 2.125 0.726 0.869 1.000 0.636 CA 1.478 12 residues pruned to eliminate duplicates Z: 12 20.871 2.114 0.556 0.856 1.000 0.727 CA 1.410 12 residues pruned to eliminate duplicates Z: 26 18.801 1.956 0.534 0.494 0.880 0.520 CA 1.432 26 residues pruned to eliminate duplicates Z: 24 22.632 2.042 0.478 0.576 0.913 0.609 CA 1.591 24 residues pruned to eliminate duplicates Z: 24 21.092 1.960 0.563 0.543 0.913 0.609 CA 1.507 24 residues pruned to eliminate duplicates Z: 8 8.022 1.825 0.376 0.492 1.000 0.429 CB 1.217 8 residues pruned to eliminate duplicates Z: 16 14.048 1.875 0.602 0.507 0.867 0.533 CA 1.383 16 residues pruned to eliminate duplicates Z: 10 9.806 1.957 0.627 0.429 0.778 0.667 CA 1.422 Z: 6 3.639 1.566 0.524 0.307 0.800 0.400 CA 1.057 6 residues pruned to eliminate duplicates Z: 17 18.499 1.901 0.618 0.524 0.938 0.625 CA 1.565 27 residues pruned to eliminate duplicates Z: 23 19.321 1.993 0.378 0.487 0.955 0.636 CA 1.592 23 residues pruned to eliminate duplicates Z: 18 17.673 1.939 0.682 0.513 0.882 0.588 CB 1.470 18 residues pruned to eliminate duplicates Z: 16 20.005 1.996 0.614 0.591 1.000 0.733 CA 1.470 16 residues pruned to eliminate duplicates Z: 17 19.724 1.893 0.837 0.550 1.000 0.688 CA 1.351 17 residues pruned to eliminate duplicates Z: 16 20.385 1.996 0.576 0.590 1.000 0.800 CB 1.536 16 residues pruned to eliminate duplicates Z: 15 15.049 2.034 0.558 0.457 0.857 0.571 CB 1.546 15 residues pruned to eliminate duplicates Z: 19 16.178 1.889 0.509 0.564 0.889 0.722 CA 1.414 19 residues pruned to eliminate duplicates Z: 16 15.775 1.964 0.745 0.541 0.800 0.600 CB 1.428 16 residues pruned to eliminate duplicates Z: 14 17.754 1.957 0.775 0.566 0.846 0.769 CA 1.572 14 residues pruned to eliminate duplicates Z: 19 19.312 1.887 0.721 0.513 0.889 0.667 CA 1.556 19 residues pruned to eliminate duplicates Z: 7 5.871 1.754 0.394 0.483 0.833 0.833 O 1.197 7 residues pruned to eliminate duplicates Z: 13 6.096 1.794 0.340 0.278 0.833 0.333 CB 1.129 13 residues pruned to eliminate duplicates Z: 6 3.451 1.871 0.220 0.243 0.800 0.400 N 1.138 6 residues pruned to eliminate duplicates Z: 6 2.166 1.703 0.396 0.181 0.600 0.400 N 0.998 6 residues pruned to eliminate duplicates Z: 19 13.435 1.832 0.548 0.523 0.889 0.722 CB 1.228 34 residues pruned to eliminate duplicates Z: 22 9.107 1.751 0.610 0.369 0.810 0.571 CB 1.002 22 residues pruned to eliminate duplicates Z: 13 11.914 1.862 0.707 0.555 1.000 0.667 CB 1.025 Z: 7 6.817 1.400 0.832 0.410 1.000 0.500 O 1.193 7 residues pruned to eliminate duplicates Z: 11 12.423 1.904 0.566 0.665 1.000 0.700 CB 1.131 13 residues pruned to eliminate duplicates Z: 14 25.619 2.189 0.716 0.735 1.000 0.615 CA 1.531 18 residues pruned to eliminate duplicates Z: 14 13.175 2.093 0.265 0.703 0.846 0.692 CA 1.355 14 residues pruned to eliminate duplicates Z: 17 18.364 2.077 0.547 0.603 0.875 0.562 CA 1.480 17 residues pruned to eliminate duplicates Z: 17 22.402 2.066 0.763 0.602 0.875 0.500 CA 1.595 17 residues pruned to eliminate duplicates Z: 17 21.872 2.156 0.762 0.662 0.750 0.562 CA 1.652 22 residues pruned to eliminate duplicates Z: 12 17.464 2.159 0.823 0.828 0.818 0.364 CA 1.231 12 residues pruned to eliminate duplicates Z: 16 20.462 2.109 0.646 0.633 0.867 0.400 CA 1.550 18 residues pruned to eliminate duplicates Z: 13 24.976 2.120 1.027 0.775 0.917 0.500 CA 1.436 13 residues pruned to eliminate duplicates Z: 11 13.473 2.019 0.898 0.647 0.700 0.200 CA 1.385 11 residues pruned to eliminate duplicates Z: 10 21.033 2.088 1.161 0.801 0.889 0.333 CA 1.344 10 residues pruned to eliminate duplicates Z: 19 19.604 2.044 0.594 0.592 0.889 0.222 CA 1.462 17 residues pruned to eliminate duplicates Z: 6 3.926 1.527 0.773 0.307 0.800 0.600 CB 1.005 6 residues pruned to eliminate duplicates Z: 11 18.250 2.079 0.634 0.662 1.000 0.900 CB 1.462 11 residues pruned to eliminate duplicates Z: 12 15.688 2.054 0.825 0.581 0.818 0.727 CB 1.426 12 residues pruned to eliminate duplicates Z: 12 16.651 2.056 0.866 0.643 0.818 0.818 CB 1.399 12 residues pruned to eliminate duplicates Z: 11 13.507 2.060 0.585 0.636 0.900 0.900 CB 1.280 11 residues pruned to eliminate duplicates Z: 22 18.820 1.867 0.765 0.531 0.810 0.524 N 1.493 20 residues pruned to eliminate duplicates Z: 7 3.673 1.341 0.703 0.466 0.833 0.333 N 0.816 7 residues pruned to eliminate duplicates Z: 18 22.284 2.089 0.880 0.514 0.882 0.706 CB 1.538 18 residues pruned to eliminate duplicates Z: 21 19.502 1.927 0.769 0.406 0.950 0.650 CB 1.486 22 residues pruned to eliminate duplicates Z: 7 4.931 1.305 1.085 0.354 0.833 0.667 N 1.039 7 residues pruned to eliminate duplicates Z: 10 13.313 2.091 0.357 0.505 0.889 0.667 CB 1.751 10 residues pruned to eliminate duplicates Z: 31 14.643 1.708 0.622 0.440 0.867 0.533 CB 1.185 31 residues pruned to eliminate duplicates Z: 19 13.671 1.802 0.591 0.368 0.944 0.611 CB 1.370 19 residues pruned to eliminate duplicates Z: 10 15.037 2.048 0.632 0.494 1.000 0.778 CB 1.509 10 residues pruned to eliminate duplicates Z: 13 14.534 1.969 0.542 0.618 0.833 0.417 CB 1.483 13 residues pruned to eliminate duplicates Z: 14 18.339 1.945 0.798 0.616 0.923 0.385 CB 1.412 14 residues pruned to eliminate duplicates Z: 15 15.375 1.895 0.583 0.668 0.857 0.429 CB 1.368 15 residues pruned to eliminate duplicates Z: 14 13.500 1.932 0.757 0.663 0.769 0.462 CB 1.232 14 residues pruned to eliminate duplicates Z: 12 17.238 2.070 0.821 0.617 0.818 0.545 CB 1.510 12 residues pruned to eliminate duplicates Z: 23 12.496 1.790 0.631 0.515 0.727 0.409 CB 1.236 23 residues pruned to eliminate duplicates Z: 13 18.248 2.017 0.803 0.672 0.917 0.500 CB 1.349 13 residues pruned to eliminate duplicates Z: 13 18.897 1.936 0.978 0.671 0.917 0.333 CA 1.327 13 residues pruned to eliminate duplicates Z: 35 27.578 2.055 0.525 0.612 0.912 0.618 CB 1.489 35 residues pruned to eliminate duplicates Z: 32 34.558 2.053 0.738 0.675 0.968 0.645 CB 1.530 32 residues pruned to eliminate duplicates Z: 31 30.484 2.107 0.692 0.652 0.933 0.633 CB 1.452 31 residues pruned to eliminate duplicates Z: 30 33.909 2.090 0.963 0.682 0.931 0.655 CB 1.394 30 residues pruned to eliminate duplicates Z: 27 29.293 2.075 0.709 0.713 0.923 0.538 CB 1.446 27 residues pruned to eliminate duplicates Z: 32 29.615 2.066 0.665 0.689 0.935 0.677 CB 1.390 32 residues pruned to eliminate duplicates Z: 30 29.004 2.114 0.713 0.680 0.862 0.586 CB 1.463 30 residues pruned to eliminate duplicates Z: 25 32.691 2.201 0.688 0.704 1.000 0.542 CB 1.491 25 residues pruned to eliminate duplicates Z: 39 25.714 1.975 0.684 0.580 0.895 0.579 CB 1.297 39 residues pruned to eliminate duplicates Z: 34 26.573 2.015 0.542 0.630 0.909 0.576 CB 1.450 34 residues pruned to eliminate duplicates Z: 26 28.540 2.130 0.602 0.702 0.960 0.840 CB 1.450 26 residues pruned to eliminate duplicates Z: 26 30.118 2.085 0.740 0.656 1.000 0.680 CB 1.437 26 residues pruned to eliminate duplicates Z: 36 27.727 2.045 0.574 0.572 0.943 0.629 CB 1.441 36 residues pruned to eliminate duplicates Z: 31 31.561 2.106 0.665 0.642 0.967 0.867 CB 1.488 31 residues pruned to eliminate duplicates Z: 39 25.225 1.977 0.555 0.510 0.895 0.711 CA 1.473 39 residues pruned to eliminate duplicates Z: 27 31.666 2.124 0.654 0.691 0.962 0.808 CB 1.544 27 residues pruned to eliminate duplicates Z: 27 29.226 2.099 0.644 0.688 0.962 0.885 CB 1.454 27 residues pruned to eliminate duplicates Z: 31 24.297 2.078 0.472 0.644 0.867 0.800 CB 1.463 31 residues pruned to eliminate duplicates Z: 30 31.358 2.109 0.573 0.682 0.966 0.897 CB 1.538 30 residues pruned to eliminate duplicates Z: 25 32.690 2.115 0.700 0.723 0.958 0.833 CA 1.585 25 residues pruned to eliminate duplicates Z: 33 32.282 2.080 0.667 0.651 0.938 0.750 CA 1.525 33 residues pruned to eliminate duplicates Z: 44 22.560 1.944 0.465 0.530 0.860 0.628 CB 1.364 44 residues pruned to eliminate duplicates Z: 35 28.976 2.040 0.635 0.584 1.000 0.618 CB 1.374 35 residues pruned to eliminate duplicates Z: 27 30.069 2.132 0.520 0.730 1.000 0.808 CB 1.479 27 residues pruned to eliminate duplicates Z: 41 33.663 2.072 0.629 0.660 0.900 0.700 CB 1.511 70 residues pruned to eliminate duplicates Z: 23 21.490 2.066 0.640 0.545 0.818 0.500 CB 1.582 Z: 6 4.074 1.615 0.600 0.413 1.000 0.800 CA 0.772 6 residues pruned to eliminate duplicates Z: 24 19.312 2.024 0.697 0.500 0.783 0.652 CB 1.497 24 residues pruned to eliminate duplicates Z: 32 19.177 1.986 0.472 0.474 0.871 0.484 CB 1.390 55 residues pruned to eliminate duplicates Z: 28 22.302 1.935 0.721 0.529 0.926 0.630 CB 1.353 Z: 14 22.172 2.079 0.757 0.743 0.846 0.615 CB 1.600 14 residues pruned to eliminate duplicates Z: 15 31.361 2.202 0.899 0.798 0.929 0.857 CB 1.663 16 residues pruned to eliminate duplicates Z: 11 28.561 2.193 0.671 0.917 1.000 0.800 N 1.740 10 residues pruned to eliminate duplicates Z: 11 26.736 2.252 0.671 0.876 0.900 0.700 CA 1.814 11 residues pruned to eliminate duplicates Z: 23 26.548 2.058 0.710 0.640 0.909 0.636 CB 1.553 28 residues pruned to eliminate duplicates Z: 11 23.061 2.194 0.780 0.897 0.800 0.600 CB 1.671 11 residues pruned to eliminate duplicates Z: 23 26.821 2.095 0.749 0.676 0.909 0.773 CB 1.460 24 residues pruned to eliminate duplicates Z: 11 27.156 2.202 0.798 0.895 0.900 0.700 CB 1.728 11 residues pruned to eliminate duplicates Z: 11 26.380 2.185 0.686 0.896 0.900 0.700 N 1.803 11 residues pruned to eliminate duplicates Z: 20 28.110 2.022 0.716 0.737 0.947 0.789 CB 1.586 21 residues pruned to eliminate duplicates Z: 12 30.162 2.186 0.780 0.918 1.000 0.818 CA 1.649 11 residues pruned to eliminate duplicates Z: 16 22.031 2.011 0.672 0.830 0.933 0.667 CB 1.363 16 residues pruned to eliminate duplicates Z: 31 24.465 1.951 0.603 0.692 0.967 0.667 CB 1.239 30 residues pruned to eliminate duplicates Z: 15 28.658 2.059 0.955 0.900 1.000 0.857 CB 1.359 16 residues pruned to eliminate duplicates Z: 15 25.935 2.077 0.889 0.862 0.929 0.643 CB 1.398 15 residues pruned to eliminate duplicates Z: 29 22.661 1.969 0.585 0.646 0.929 0.571 CB 1.290 29 residues pruned to eliminate duplicates Z: 19 23.142 1.966 0.761 0.744 1.000 0.722 CB 1.267 19 residues pruned to eliminate duplicates Z: 30 22.834 1.949 0.591 0.690 0.931 0.690 CB 1.235 30 residues pruned to eliminate duplicates Z: 30 22.043 1.970 0.600 0.658 0.931 0.586 CB 1.204 30 residues pruned to eliminate duplicates Z: 31 20.231 1.913 0.577 0.654 0.900 0.567 CB 1.179 31 residues pruned to eliminate duplicates Z: 30 23.479 1.940 0.714 0.663 0.966 0.759 CB 1.168 30 residues pruned to eliminate duplicates Z: 31 23.045 1.919 0.693 0.642 0.967 0.567 CB 1.173 31 residues pruned to eliminate duplicates Z: 30 23.501 1.960 0.708 0.638 0.966 0.586 CB 1.187 30 residues pruned to eliminate duplicates Z: 25 19.619 1.932 0.665 0.567 0.958 0.542 CB 1.217 25 residues pruned to eliminate duplicates Z: 32 23.606 1.917 0.620 0.676 1.000 0.548 CB 1.160 32 residues pruned to eliminate duplicates Z: 30 24.497 1.972 0.672 0.660 0.966 0.655 CB 1.231 30 residues pruned to eliminate duplicates Z: 26 20.445 1.934 0.673 0.594 0.960 0.600 CB 1.204 26 residues pruned to eliminate duplicates Z: 29 27.687 1.999 0.763 0.697 1.000 0.643 CB 1.241 31 residues pruned to eliminate duplicates Z: 9 8.040 1.804 0.435 0.622 0.875 0.500 CB 1.119 9 residues pruned to eliminate duplicates Z: 30 25.692 1.958 0.718 0.703 1.000 0.621 CB 1.180 30 residues pruned to eliminate duplicates Z: 30 23.504 1.952 0.681 0.665 0.966 0.517 CB 1.182 30 residues pruned to eliminate duplicates Z: 33 19.743 1.853 0.583 0.641 0.969 0.656 CB 1.077 33 residues pruned to eliminate duplicates Z: 12 9.842 1.851 0.350 0.582 1.000 0.364 CB 1.097 10 residues pruned to eliminate duplicates Z: 6 3.787 1.666 0.330 0.380 1.000 0.600 CA 0.869 6 residues pruned to eliminate duplicates Z: 9 15.288 2.106 0.443 0.603 1.000 0.750 CB 1.612 9 residues pruned to eliminate duplicates Z: 9 13.651 2.076 0.402 0.611 1.000 0.750 CB 1.493 9 residues pruned to eliminate duplicates Z: 10 9.495 1.957 0.507 0.532 0.889 0.778 CB 1.170 10 residues pruned to eliminate duplicates Z: 9 12.555 1.985 0.416 0.567 1.000 0.750 CB 1.481 8 residues pruned to eliminate duplicates Z: 10 12.223 1.985 0.340 0.626 1.000 0.556 CB 1.360 10 residues pruned to eliminate duplicates Z: 12 10.931 1.923 0.377 0.524 0.909 0.545 CB 1.338 12 residues pruned to eliminate duplicates Z: 11 12.252 1.968 0.589 0.534 1.000 0.500 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 9.545 1.927 0.664 0.461 0.727 0.455 CB 1.284 12 residues pruned to eliminate duplicates Z: 10 10.894 1.955 0.746 0.588 0.889 0.444 CB 1.101 10 residues pruned to eliminate duplicates Z: 13 11.909 1.824 0.497 0.511 0.917 0.333 CB 1.359 13 residues pruned to eliminate duplicates Z: 10 10.876 1.951 0.858 0.592 0.778 0.444 CB 1.178 10 residues pruned to eliminate duplicates Z: 52 24.256 1.859 0.541 0.580 0.882 0.588 CB 1.244 47 residues pruned to eliminate duplicates 320 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 9 D: 75 E: 43 F: 12 G: 21 H: 11 I: 17 J: 19 K: 30 L: 10 M: 52 CC for partial structure against native data = 30.01 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.476, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2401 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 513 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 22.479 2.112 0.506 0.830 0.923 0.769 CB 1.597 B: 14 25.108 2.110 0.653 0.781 1.000 0.769 CA 1.558 14 residues pruned to eliminate duplicates C: 14 21.792 2.075 0.463 0.844 0.923 0.769 CA 1.604 14 residues pruned to eliminate duplicates D: 14 31.686 2.187 0.785 0.914 1.000 0.769 CA 1.592 E: 16 29.826 2.085 0.946 0.859 0.933 0.867 CB 1.496 14 residues pruned to eliminate duplicates F: 14 22.575 2.015 0.776 0.631 1.000 0.538 CA 1.547 G: 17 27.824 2.171 0.644 0.870 1.000 0.812 CB 1.423 H: 17 26.041 2.153 0.534 0.869 1.000 0.875 CA 1.440 17 residues pruned to eliminate duplicates I: 15 31.700 2.206 0.725 0.888 1.000 0.714 CB 1.604 15 residues pruned to eliminate duplicates J: 15 31.928 2.170 0.863 0.855 1.000 0.429 CB 1.558 16 residues pruned to eliminate duplicates K: 10 26.221 2.146 0.790 0.871 1.000 0.778 CA 1.660 L: 9 7.699 1.813 0.569 0.384 0.875 0.375 CB 1.237 M: 11 21.264 2.086 0.538 0.898 1.000 0.700 CA 1.500 N: 12 21.986 2.027 0.508 0.869 1.000 0.818 CB 1.583 11 residues pruned to eliminate duplicates O: 11 13.405 2.309 0.484 0.896 0.600 0.500 CA 1.476 P: 9 18.633 2.092 0.563 0.874 1.000 0.875 CB 1.466 Q: 9 16.954 2.157 0.381 0.684 1.000 1.000 CB 1.699 R: 11 22.749 2.105 0.515 0.897 0.900 0.500 CB 1.794 11 residues pruned to eliminate duplicates S: 12 22.344 2.035 0.567 0.907 1.000 0.636 N 1.502 11 residues pruned to eliminate duplicates T: 10 21.462 2.263 0.246 0.914 1.000 1.000 CA 1.795 10 residues pruned to eliminate duplicates U: 17 32.976 2.192 0.996 0.890 1.000 0.688 CB 1.355 17 residues pruned to eliminate duplicates V: 12 22.300 1.918 0.672 0.864 1.000 0.818 CA 1.537 12 residues pruned to eliminate duplicates W: 16 29.426 2.063 1.009 0.788 1.000 0.533 CB 1.423 16 residues pruned to eliminate duplicates X: 6 4.536 1.755 0.751 0.462 0.600 0.400 N 1.144 Y: 16 18.972 2.081 0.381 0.653 0.867 0.800 CB 1.706 10 residues pruned to eliminate duplicates Z: 9 9.336 1.956 0.313 0.772 0.750 0.625 CB 1.348 Z: 16 27.533 2.137 0.654 0.894 1.000 0.933 CB 1.443 16 residues pruned to eliminate duplicates Z: 13 20.005 1.965 0.485 0.832 1.000 0.667 CA 1.486 9 residues pruned to eliminate duplicates Z: 9 19.802 2.331 0.225 0.875 1.000 0.750 CB 1.783 9 residues pruned to eliminate duplicates Z: 10 13.812 1.963 0.677 0.516 0.889 0.667 CB 1.548 9 residues pruned to eliminate duplicates Z: 11 19.122 2.129 0.400 0.848 0.900 0.600 CA 1.672 10 residues pruned to eliminate duplicates Z: 10 21.062 2.202 0.417 0.872 1.000 0.778 CB 1.639 10 residues pruned to eliminate duplicates Z: 15 25.354 1.950 0.763 0.873 1.000 0.643 CB 1.435 Z: 25 21.167 1.991 0.772 0.506 0.792 0.417 CA 1.538 16 residues pruned to eliminate duplicates Z: 20 18.648 1.945 0.531 0.651 0.789 0.684 CB 1.581 16 residues pruned to eliminate duplicates Z: 16 23.961 2.147 0.646 0.906 0.933 0.933 CB 1.334 16 residues pruned to eliminate duplicates Z: 9 28.783 2.218 1.164 0.906 1.000 0.375 CA 1.508 Z: 9 14.722 2.150 0.438 0.606 1.000 1.000 CB 1.522 10 residues pruned to eliminate duplicates Z: 15 23.106 1.965 0.547 0.888 1.000 1.000 CB 1.463 15 residues pruned to eliminate duplicates Z: 12 23.588 2.151 0.875 0.874 0.909 0.545 CA 1.412 11 residues pruned to eliminate duplicates Z: 12 23.326 1.962 0.958 0.879 1.000 0.818 CA 1.327 12 residues pruned to eliminate duplicates Z: 16 17.127 1.839 0.504 0.805 0.933 0.800 CB 1.314 16 residues pruned to eliminate duplicates Z: 11 21.758 2.051 0.485 0.915 1.000 0.900 CB 1.597 10 residues pruned to eliminate duplicates Z: 11 13.183 1.993 0.660 0.519 0.900 0.700 CB 1.373 Z: 51 34.304 2.016 0.623 0.572 0.920 0.680 CA 1.504 17 residues pruned to eliminate duplicates Z: 15 22.189 1.921 0.536 0.891 1.000 0.857 CB 1.445 15 residues pruned to eliminate duplicates Z: 17 19.230 2.113 0.666 0.736 0.938 0.375 CB 1.179 17 residues pruned to eliminate duplicates Z: 13 28.233 2.094 0.782 0.878 1.000 0.833 CB 1.584 13 residues pruned to eliminate duplicates Z: 13 17.309 1.917 0.355 0.856 1.000 0.833 CA 1.419 13 residues pruned to eliminate duplicates Z: 12 22.784 2.177 0.631 0.886 1.000 0.727 CA 1.396 11 residues pruned to eliminate duplicates Z: 10 18.577 2.277 0.098 0.893 1.000 1.000 CA 1.778 10 residues pruned to eliminate duplicates Z: 11 5.713 1.589 0.642 0.431 0.800 0.600 CB 0.930 Z: 10 24.547 2.250 0.971 0.891 1.000 0.889 CA 1.326 9 residues pruned to eliminate duplicates Z: 10 7.853 1.717 0.670 0.419 0.889 0.556 CB 1.117 6 residues pruned to eliminate duplicates Z: 29 21.881 1.935 0.487 0.643 0.857 0.786 CB 1.467 17 residues pruned to eliminate duplicates Z: 14 24.113 2.053 0.776 0.825 0.923 0.615 CB 1.500 14 residues pruned to eliminate duplicates Z: 12 19.846 2.148 0.904 0.817 0.727 0.455 CA 1.528 12 residues pruned to eliminate duplicates Z: 9 11.843 1.851 0.547 0.721 1.000 0.625 CB 1.198 Z: 10 9.877 2.228 0.097 0.858 0.667 0.556 CA 1.488 10 residues pruned to eliminate duplicates Z: 6 2.485 1.589 -0.061 0.542 0.800 0.600 CB 0.894 Z: 17 28.395 2.195 0.605 0.904 1.000 1.000 CA 1.436 17 residues pruned to eliminate duplicates Z: 10 20.200 2.103 0.332 0.915 1.000 0.889 CB 1.699 10 residues pruned to eliminate duplicates Z: 15 31.585 2.120 1.072 0.902 0.929 0.714 CB 1.476 15 residues pruned to eliminate duplicates Z: 16 12.105 1.890 0.440 0.482 0.867 0.667 CA 1.350 16 residues pruned to eliminate duplicates Z: 12 18.091 2.027 0.218 0.888 1.000 0.909 CA 1.591 11 residues pruned to eliminate duplicates Z: 11 18.232 2.031 0.775 0.854 1.000 0.900 CA 1.181 11 residues pruned to eliminate duplicates Z: 11 20.105 2.095 0.669 0.868 0.900 0.800 CA 1.477 11 residues pruned to eliminate duplicates Z: 8 10.829 1.940 0.512 0.808 1.000 0.571 CB 1.067 8 residues pruned to eliminate duplicates Z: 6 7.114 1.814 0.270 0.755 0.800 0.600 CA 1.375 6 residues pruned to eliminate duplicates Z: 10 6.616 1.955 0.315 0.544 0.889 0.667 CB 0.924 11 residues pruned to eliminate duplicates Z: 14 22.309 2.100 0.753 0.801 0.846 0.769 CB 1.526 14 residues pruned to eliminate duplicates Z: 10 12.283 1.927 0.882 0.524 0.889 0.667 CA 1.241 10 residues pruned to eliminate duplicates Z: 10 19.051 2.201 0.248 0.827 1.000 0.778 CA 1.743 10 residues pruned to eliminate duplicates Z: 13 12.886 1.947 0.442 0.547 0.833 0.667 N 1.519 13 residues pruned to eliminate duplicates Z: 9 17.133 2.177 0.799 0.883 1.000 0.500 CA 1.119 9 residues pruned to eliminate duplicates Z: 11 13.596 1.972 0.499 0.850 0.900 0.600 CA 1.197 11 residues pruned to eliminate duplicates Z: 13 28.387 2.063 0.842 0.820 1.000 0.667 CA 1.634 17 residues pruned to eliminate duplicates Z: 13 24.207 2.012 0.589 0.851 1.000 1.000 CB 1.618 13 residues pruned to eliminate duplicates Z: 15 19.958 1.878 0.690 0.890 1.000 0.643 CB 1.209 15 residues pruned to eliminate duplicates Z: 12 12.165 1.862 0.677 0.533 0.818 0.636 CB 1.390 12 residues pruned to eliminate duplicates Z: 12 18.388 2.148 0.733 0.865 0.818 0.545 CA 1.334 12 residues pruned to eliminate duplicates Z: 7 16.051 2.062 0.484 0.771 1.000 0.833 N 1.685 Z: 12 19.805 2.151 0.454 0.836 0.909 0.545 CB 1.571 12 residues pruned to eliminate duplicates Z: 21 17.514 1.872 0.735 0.627 0.850 0.650 CA 1.258 21 residues pruned to eliminate duplicates Z: 19 17.147 1.951 0.728 0.506 0.889 0.667 CB 1.341 10 residues pruned to eliminate duplicates Z: 16 29.671 2.074 0.818 0.896 1.000 0.867 CB 1.456 16 residues pruned to eliminate duplicates Z: 34 31.105 2.099 0.572 0.637 0.939 0.545 CB 1.537 34 residues pruned to eliminate duplicates Z: 11 9.848 1.787 0.754 0.608 0.800 0.800 CB 1.120 Z: 13 22.628 1.985 0.836 0.885 0.917 0.750 CB 1.412 13 residues pruned to eliminate duplicates Z: 10 7.507 1.780 0.264 0.591 0.889 0.556 CB 1.147 9 residues pruned to eliminate duplicates Z: 8 11.193 1.930 0.252 0.784 1.000 0.571 CB 1.364 8 residues pruned to eliminate duplicates Z: 16 27.242 2.148 0.745 0.921 1.000 0.667 CB 1.320 16 residues pruned to eliminate duplicates Z: 17 26.170 2.109 0.591 0.893 1.000 0.875 CA 1.399 17 residues pruned to eliminate duplicates Z: 15 16.198 1.944 0.626 0.610 0.857 0.714 CB 1.440 15 residues pruned to eliminate duplicates Z: 12 15.536 1.975 0.798 0.628 0.818 0.818 CB 1.429 12 residues pruned to eliminate duplicates Z: 12 9.189 1.702 0.583 0.414 0.818 0.455 CB 1.375 Z: 10 10.969 2.054 0.433 0.632 0.778 0.667 CB 1.411 10 residues pruned to eliminate duplicates Z: 10 18.023 2.220 0.332 0.885 1.000 1.000 CA 1.468 10 residues pruned to eliminate duplicates Z: 13 19.657 2.011 0.754 0.690 1.000 0.833 CA 1.352 13 residues pruned to eliminate duplicates Z: 17 28.657 2.183 0.738 0.864 1.000 0.750 CB 1.384 17 residues pruned to eliminate duplicates Z: 15 31.774 2.200 0.719 0.916 1.000 0.857 CA 1.585 15 residues pruned to eliminate duplicates Z: 12 16.047 1.934 0.899 0.688 0.909 0.818 CB 1.220 12 residues pruned to eliminate duplicates Z: 9 4.968 1.723 -0.031 0.708 1.000 0.500 CB 0.871 Z: 12 25.356 2.140 0.929 0.847 1.000 0.545 CA 1.375 12 residues pruned to eliminate duplicates Z: 16 21.767 2.134 0.443 0.890 0.933 0.733 CA 1.406 16 residues pruned to eliminate duplicates Z: 9 25.936 2.255 0.932 0.903 1.000 0.750 CA 1.501 9 residues pruned to eliminate duplicates Z: 16 30.611 2.194 0.699 0.912 1.000 0.867 CB 1.501 16 residues pruned to eliminate duplicates Z: 19 27.160 2.088 0.751 0.777 0.889 0.667 CB 1.542 19 residues pruned to eliminate duplicates Z: 8 10.393 1.798 0.403 0.582 1.000 0.571 N 1.439 9 residues pruned to eliminate duplicates Z: 12 24.195 2.043 0.558 0.916 1.000 0.909 CA 1.618 12 residues pruned to eliminate duplicates Z: 6 3.292 1.831 0.108 0.711 0.800 0.600 CB 0.749 Z: 11 19.981 2.092 0.625 0.864 0.900 0.800 CA 1.514 11 residues pruned to eliminate duplicates Z: 28 21.230 1.921 0.517 0.533 0.889 0.556 CA 1.528 28 residues pruned to eliminate duplicates Z: 10 17.308 2.171 0.384 0.896 1.000 0.667 CA 1.375 10 residues pruned to eliminate duplicates Z: 17 24.991 2.072 0.577 0.891 1.000 0.500 CA 1.375 17 residues pruned to eliminate duplicates Z: 12 11.616 1.862 0.803 0.662 0.909 0.818 CB 0.987 12 residues pruned to eliminate duplicates Z: 10 13.005 2.090 0.600 0.614 0.889 0.889 CB 1.308 10 residues pruned to eliminate duplicates Z: 8 15.722 2.407 0.198 0.853 0.857 0.429 CA 1.776 8 residues pruned to eliminate duplicates Z: 13 18.685 1.891 0.727 0.792 0.917 0.500 CB 1.395 13 residues pruned to eliminate duplicates Z: 13 17.058 1.906 0.570 0.831 0.833 0.750 CA 1.484 13 residues pruned to eliminate duplicates Z: 15 37.117 2.209 0.940 0.913 1.000 1.000 CA 1.639 15 residues pruned to eliminate duplicates Z: 9 9.795 1.650 0.481 0.845 1.000 0.875 CB 1.054 Z: 10 15.555 2.259 0.083 0.888 0.889 0.889 CA 1.718 10 residues pruned to eliminate duplicates Z: 15 10.722 1.712 0.686 0.319 0.929 0.500 N 1.306 15 residues pruned to eliminate duplicates Z: 8 3.859 1.596 0.298 0.573 0.714 0.429 CB 0.918 8 residues pruned to eliminate duplicates Z: 42 29.542 2.046 0.499 0.560 0.902 0.634 CB 1.572 42 residues pruned to eliminate duplicates Z: 16 27.511 2.213 0.446 0.907 1.000 0.800 CB 1.577 16 residues pruned to eliminate duplicates Z: 17 33.153 2.029 1.107 0.917 1.000 0.625 CB 1.369 16 residues pruned to eliminate duplicates Z: 8 10.318 1.943 0.387 0.696 1.000 0.714 CA 1.210 8 residues pruned to eliminate duplicates Z: 8 5.022 1.655 -0.096 0.505 1.000 0.429 CB 1.263 Z: 10 4.188 1.690 0.472 0.280 0.667 0.667 CB 1.079 Z: 8 6.952 1.800 0.208 0.514 0.857 0.714 CB 1.390 8 residues pruned to eliminate duplicates Z: 9 4.227 1.696 0.019 0.393 0.875 0.625 CB 1.107 Z: 8 9.806 1.966 0.402 0.569 1.000 0.857 CA 1.258 8 residues pruned to eliminate duplicates Z: 15 28.986 2.062 0.868 0.901 1.000 0.786 CA 1.436 15 residues pruned to eliminate duplicates Z: 8 6.890 1.747 0.302 0.634 0.857 0.714 CB 1.177 8 residues pruned to eliminate duplicates Z: 11 17.983 2.111 0.545 0.932 1.000 0.900 CA 1.217 10 residues pruned to eliminate duplicates Z: 13 18.924 1.950 0.573 0.852 0.917 0.750 CB 1.437 13 residues pruned to eliminate duplicates Z: 23 22.937 2.082 0.507 0.629 0.864 0.773 CB 1.599 23 residues pruned to eliminate duplicates Z: 22 20.055 2.067 0.544 0.561 0.857 0.667 CA 1.508 23 residues pruned to eliminate duplicates Z: 14 4.357 1.456 0.511 0.259 0.769 0.538 CA 0.941 Z: 12 21.661 2.079 0.831 0.820 0.909 0.727 CB 1.430 12 residues pruned to eliminate duplicates Z: 35 17.354 1.808 0.451 0.498 0.882 0.529 CB 1.289 35 residues pruned to eliminate duplicates Z: 22 19.126 1.904 0.623 0.546 0.857 0.571 CA 1.506 22 residues pruned to eliminate duplicates Z: 8 12.045 1.714 0.997 0.815 0.857 0.571 CA 1.180 Z: 11 20.923 2.163 0.531 0.885 1.000 1.000 CA 1.442 11 residues pruned to eliminate duplicates Z: 26 29.899 2.010 0.843 0.734 0.960 0.520 CB 1.363 17 residues pruned to eliminate duplicates Z: 27 11.114 1.762 0.559 0.389 0.808 0.577 CB 1.105 27 residues pruned to eliminate duplicates Z: 23 23.519 1.968 0.414 0.689 0.955 0.773 N 1.587 22 residues pruned to eliminate duplicates Z: 12 9.693 1.900 0.415 0.395 0.909 0.545 CB 1.336 12 residues pruned to eliminate duplicates Z: 21 10.306 1.839 0.397 0.398 0.850 0.600 CB 1.176 Z: 15 29.505 2.136 0.771 0.885 1.000 0.786 CB 1.505 15 residues pruned to eliminate duplicates Z: 6 3.062 1.822 0.416 0.621 0.800 0.600 CA 0.592 6 residues pruned to eliminate duplicates Z: 15 25.232 1.905 0.934 0.901 1.000 0.643 CB 1.307 15 residues pruned to eliminate duplicates Z: 14 22.054 2.169 0.501 0.888 1.000 1.000 CA 1.353 14 residues pruned to eliminate duplicates Z: 14 21.721 2.096 0.641 0.824 0.923 0.769 CA 1.433 14 residues pruned to eliminate duplicates Z: 21 19.137 1.904 0.670 0.626 0.850 0.550 CA 1.406 21 residues pruned to eliminate duplicates Z: 13 8.178 1.967 0.059 0.549 0.833 0.417 CB 1.296 17 residues pruned to eliminate duplicates Z: 11 24.007 2.045 0.679 0.902 1.000 0.900 CA 1.577 11 residues pruned to eliminate duplicates Z: 12 20.100 2.160 0.265 0.899 1.000 0.909 CA 1.586 12 residues pruned to eliminate duplicates Z: 47 21.080 1.919 0.431 0.489 0.804 0.522 CB 1.422 32 residues pruned to eliminate duplicates Z: 7 3.395 1.511 0.062 0.258 1.000 0.500 CA 1.139 Z: 7 12.938 1.954 0.600 0.800 1.000 0.500 CB 1.299 Z: 7 4.586 1.780 0.142 0.436 1.000 0.833 CB 0.984 7 residues pruned to eliminate duplicates Z: 16 26.946 2.185 0.441 0.877 1.000 0.933 CA 1.606 16 residues pruned to eliminate duplicates Z: 7 4.769 1.878 -0.027 0.717 1.000 0.667 CB 0.875 Z: 16 34.799 2.092 0.934 0.899 1.000 0.733 CB 1.587 16 residues pruned to eliminate duplicates Z: 48 24.448 1.929 0.427 0.545 0.851 0.489 CB 1.456 47 residues pruned to eliminate duplicates Z: 6 10.520 1.906 0.792 0.664 0.800 0.800 CB 1.479 6 residues pruned to eliminate duplicates Z: 13 24.588 2.132 0.901 0.840 0.917 0.583 CB 1.426 14 residues pruned to eliminate duplicates Z: 30 22.226 1.934 0.585 0.523 0.897 0.621 CB 1.469 37 residues pruned to eliminate duplicates Z: 25 19.645 2.034 0.544 0.624 0.917 0.458 CB 1.239 25 residues pruned to eliminate duplicates Z: 8 7.538 2.043 0.116 0.555 0.857 0.714 CB 1.382 8 residues pruned to eliminate duplicates Z: 8 14.357 1.821 0.853 0.856 1.000 0.857 CB 1.185 8 residues pruned to eliminate duplicates Z: 14 14.141 1.840 0.657 0.605 0.923 0.769 CA 1.261 14 residues pruned to eliminate duplicates Z: 46 34.352 2.026 0.681 0.590 0.956 0.667 CB 1.443 64 residues pruned to eliminate duplicates Z: 12 11.989 1.900 0.324 0.615 0.909 0.818 CB 1.417 12 residues pruned to eliminate duplicates Z: 17 23.594 2.133 0.657 0.857 1.000 0.500 CB 1.230 17 residues pruned to eliminate duplicates Z: 12 26.379 1.941 0.875 0.904 1.000 0.818 N 1.556 12 residues pruned to eliminate duplicates Z: 10 13.014 2.225 -0.180 0.906 1.000 0.889 CA 1.692 10 residues pruned to eliminate duplicates Z: 7 6.671 1.770 0.061 0.618 1.000 0.667 CB 1.297 Z: 7 3.414 1.873 0.554 0.512 0.667 0.667 CB 0.710 6 residues pruned to eliminate duplicates Z: 10 9.148 1.727 0.202 0.866 1.000 0.778 CB 1.075 10 residues pruned to eliminate duplicates Z: 11 15.988 1.987 0.809 0.772 1.000 1.000 CB 1.105 11 residues pruned to eliminate duplicates Z: 26 20.970 1.950 0.504 0.616 0.880 0.760 CB 1.457 26 residues pruned to eliminate duplicates Z: 7 9.410 2.071 0.406 0.550 0.833 0.667 CB 1.508 8 residues pruned to eliminate duplicates Z: 10 6.974 1.672 0.385 0.506 0.889 0.667 CB 1.122 10 residues pruned to eliminate duplicates Z: 19 23.110 1.993 0.613 0.687 0.944 0.778 CA 1.511 16 residues pruned to eliminate duplicates Z: 16 22.368 1.943 0.565 0.881 1.000 0.933 CA 1.375 16 residues pruned to eliminate duplicates Z: 10 5.572 1.587 0.377 0.389 0.889 0.667 CB 1.076 6 residues pruned to eliminate duplicates 7 1.410 1.458 0.023 0.369 0.667 0.500 CB 0.667 ? Z: 18 9.383 1.959 0.394 0.368 0.706 0.471 CA 1.360 18 residues pruned to eliminate duplicates Z: 6 3.165 1.879 0.112 0.448 1.000 0.600 CB 0.714 Z: 20 25.501 2.025 0.624 0.727 0.947 0.684 CB 1.530 19 residues pruned to eliminate duplicates Z: 6 7.686 1.520 0.552 0.841 1.000 0.800 CA 1.087 Z: 12 15.390 2.082 0.123 0.851 1.000 0.727 CA 1.469 12 residues pruned to eliminate duplicates Z: 6 7.958 1.645 0.619 0.640 1.000 0.800 CB 1.171 Z: 7 4.252 1.674 0.504 0.364 0.833 0.333 CB 0.958 Z: 16 22.936 2.156 0.698 0.881 0.867 0.467 CB 1.352 16 residues pruned to eliminate duplicates Z: 7 4.635 1.661 0.445 0.249 0.833 0.333 N 1.263 Z: 11 15.232 2.152 0.643 0.884 0.900 0.900 CA 1.094 11 residues pruned to eliminate duplicates Z: 12 6.349 1.644 0.231 0.269 1.000 0.364 CB 1.230 Z: 10 9.239 1.714 0.253 0.626 1.000 0.667 CB 1.273 Z: 12 11.050 1.947 0.606 0.653 0.909 0.727 CB 1.017 12 residues pruned to eliminate duplicates Z: 13 30.540 2.185 0.766 0.881 1.000 0.750 CB 1.654 13 residues pruned to eliminate duplicates Z: 6 3.115 1.778 -0.191 0.518 0.800 0.800 CB 1.189 6 residues pruned to eliminate duplicates Z: 14 17.939 2.118 0.360 0.701 0.923 0.846 CB 1.557 15 residues pruned to eliminate duplicates Z: 34 32.201 2.082 0.516 0.659 0.970 0.758 CB 1.581 34 residues pruned to eliminate duplicates Z: 23 16.367 1.889 0.404 0.463 0.955 0.591 CB 1.431 23 residues pruned to eliminate duplicates Z: 8 6.432 1.732 0.522 0.437 0.857 0.429 CB 1.149 Z: 11 14.882 1.822 0.658 0.667 0.900 0.700 CA 1.483 11 residues pruned to eliminate duplicates Z: 34 29.297 2.068 0.360 0.671 0.970 0.758 CA 1.597 34 residues pruned to eliminate duplicates Z: 8 12.352 1.933 0.784 0.487 1.000 0.714 CA 1.372 7 residues pruned to eliminate duplicates Z: 28 16.439 1.750 0.615 0.457 0.852 0.556 CB 1.372 27 residues pruned to eliminate duplicates Z: 6 3.915 1.501 0.623 0.376 0.800 0.600 CB 1.025 Z: 9 6.077 1.860 0.079 0.412 0.750 0.625 CB 1.565 9 residues pruned to eliminate duplicates Z: 9 19.043 2.203 0.505 0.853 1.000 0.625 CB 1.501 9 residues pruned to eliminate duplicates Z: 7 2.994 1.695 0.385 0.083 0.667 0.333 N 1.339 Z: 8 7.568 1.915 0.625 0.614 0.857 0.714 CB 0.963 8 residues pruned to eliminate duplicates Z: 7 4.147 1.615 0.144 0.556 0.833 0.833 CB 1.041 Z: 11 3.606 1.733 0.153 0.519 0.800 0.700 CB 0.700 11 residues pruned to eliminate duplicates Z: 12 22.899 1.962 0.598 0.889 1.000 0.818 CA 1.586 12 residues pruned to eliminate duplicates Z: 10 28.051 2.138 0.792 0.910 1.000 0.889 CB 1.731 10 residues pruned to eliminate duplicates Z: 11 25.172 2.054 0.854 0.921 1.000 0.900 CA 1.471 11 residues pruned to eliminate duplicates Z: 29 25.753 2.022 0.622 0.732 0.964 0.750 CB 1.249 29 residues pruned to eliminate duplicates Z: 7 10.722 1.901 0.462 0.735 0.833 0.500 CB 1.530 7 residues pruned to eliminate duplicates Z: 18 9.840 1.648 0.515 0.449 0.882 0.706 CA 1.141 18 residues pruned to eliminate duplicates Z: 14 24.002 2.052 0.706 0.837 1.000 0.846 CB 1.422 14 residues pruned to eliminate duplicates Z: 8 12.318 1.861 0.712 0.842 1.000 0.857 CB 1.089 8 residues pruned to eliminate duplicates Z: 11 13.280 1.633 0.816 0.799 0.900 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 7 6.506 1.816 0.295 0.552 0.833 0.667 N 1.288 Z: 13 14.577 1.966 0.197 0.565 1.000 0.833 CA 1.680 15 residues pruned to eliminate duplicates Z: 6 6.351 1.571 0.714 0.735 0.800 0.200 N 1.068 6 residues pruned to eliminate duplicates Z: 12 7.270 1.617 0.370 0.581 0.818 0.455 CB 1.120 12 residues pruned to eliminate duplicates Z: 7 7.641 1.698 0.686 0.436 1.000 0.500 CB 1.163 Z: 13 25.506 2.163 0.747 0.867 0.917 0.917 CB 1.555 13 residues pruned to eliminate duplicates Z: 10 23.407 2.022 0.809 0.861 1.000 0.778 CB 1.568 10 residues pruned to eliminate duplicates Z: 10 9.221 1.797 0.279 0.773 0.889 0.444 CB 1.182 10 residues pruned to eliminate duplicates Z: 26 23.901 1.992 0.705 0.598 0.840 0.720 CB 1.526 26 residues pruned to eliminate duplicates Z: 25 8.626 1.723 0.433 0.278 0.875 0.583 CB 1.048 16 residues pruned to eliminate duplicates Z: 9 5.315 1.443 0.500 0.373 0.875 0.750 CA 1.137 13 residues pruned to eliminate duplicates Z: 10 16.776 2.049 0.780 0.603 0.889 0.889 CB 1.564 10 residues pruned to eliminate duplicates Z: 30 29.658 2.058 0.749 0.693 0.931 0.655 CB 1.378 30 residues pruned to eliminate duplicates Z: 21 19.204 1.890 0.525 0.587 0.950 0.700 CB 1.442 21 residues pruned to eliminate duplicates Z: 36 22.400 1.992 0.396 0.554 0.857 0.657 CB 1.507 36 residues pruned to eliminate duplicates Z: 24 22.632 1.989 0.641 0.563 1.000 0.652 CB 1.360 24 residues pruned to eliminate duplicates Z: 11 19.135 2.113 0.235 0.919 1.000 0.900 CB 1.635 11 residues pruned to eliminate duplicates Z: 13 23.883 2.061 0.541 0.836 1.000 0.917 CB 1.625 13 residues pruned to eliminate duplicates Z: 6 5.015 1.479 0.878 0.652 0.800 0.800 CB 0.876 Z: 6 2.597 1.536 -0.083 0.742 0.800 0.600 CB 0.830 Z: 11 8.023 1.875 0.373 0.640 1.000 0.700 CB 0.864 11 residues pruned to eliminate duplicates Z: 8 8.062 1.767 0.263 0.866 0.857 0.857 CB 1.167 8 residues pruned to eliminate duplicates Z: 9 8.280 1.588 0.663 0.790 0.875 0.750 CA 0.982 Z: 13 16.109 1.852 0.453 0.778 1.000 0.583 CA 1.352 12 residues pruned to eliminate duplicates Z: 12 24.093 1.998 0.798 0.846 1.000 0.909 N 1.502 12 residues pruned to eliminate duplicates Z: 33 33.310 2.103 0.544 0.702 0.969 0.781 CA 1.558 33 residues pruned to eliminate duplicates Z: 18 16.999 1.893 0.387 0.589 0.882 0.529 N 1.633 18 residues pruned to eliminate duplicates Z: 8 2.942 1.337 0.740 0.384 0.571 0.429 O 0.946 Z: 9 11.197 1.665 0.589 0.810 1.000 0.875 CA 1.142 Z: 16 22.518 2.050 0.678 0.910 1.000 0.800 CB 1.198 16 residues pruned to eliminate duplicates Z: 21 23.849 2.001 0.305 0.768 1.000 0.900 CA 1.610 19 residues pruned to eliminate duplicates Z: 13 29.582 2.179 0.817 0.880 1.000 0.750 CB 1.564 13 residues pruned to eliminate duplicates Z: 12 8.088 1.844 0.413 0.445 0.818 0.364 CB 1.210 12 residues pruned to eliminate duplicates Z: 22 20.394 1.978 0.620 0.521 0.905 0.381 CB 1.504 18 residues pruned to eliminate duplicates Z: 31 29.488 2.022 0.673 0.619 0.900 0.700 CB 1.581 31 residues pruned to eliminate duplicates Z: 16 7.976 1.631 0.521 0.409 0.733 0.467 CB 1.245 Z: 42 24.480 1.972 0.501 0.585 0.878 0.561 CB 1.357 42 residues pruned to eliminate duplicates Z: 27 21.011 1.962 0.668 0.509 0.885 0.462 CB 1.410 27 residues pruned to eliminate duplicates Z: 7 5.111 1.913 0.374 0.376 0.667 0.500 CA 1.359 7 residues pruned to eliminate duplicates Z: 23 26.483 2.044 0.589 0.704 0.909 0.818 CB 1.589 23 residues pruned to eliminate duplicates Z: 43 25.792 1.940 0.583 0.525 0.881 0.690 CB 1.436 43 residues pruned to eliminate duplicates Z: 6 3.354 1.751 0.638 0.411 0.600 0.600 CB 0.957 Z: 14 6.713 1.759 0.353 0.491 0.846 0.615 CB 0.933 14 residues pruned to eliminate duplicates Z: 7 3.234 1.666 0.172 0.402 0.833 0.667 CB 0.899 6 residues pruned to eliminate duplicates Z: 51 35.238 2.106 0.529 0.625 0.920 0.640 CB 1.497 57 residues pruned to eliminate duplicates Z: 9 7.594 1.871 0.054 0.814 0.875 0.750 CB 1.184 9 residues pruned to eliminate duplicates Z: 7 3.010 1.605 -0.271 0.385 1.000 0.333 CB 1.187 7 residues pruned to eliminate duplicates Z: 6 4.400 1.789 0.794 0.278 0.800 0.400 CB 0.985 6 residues pruned to eliminate duplicates Z: 16 22.690 1.895 0.882 0.919 1.000 0.667 CB 1.158 15 residues pruned to eliminate duplicates Z: 11 5.846 1.797 0.277 0.400 0.900 0.600 CB 0.995 11 residues pruned to eliminate duplicates Z: 17 14.488 1.860 0.703 0.566 0.875 0.375 CB 1.226 17 residues pruned to eliminate duplicates Z: 6 3.963 1.404 0.928 0.329 0.800 0.400 N 0.988 Z: 12 5.773 1.451 0.357 0.478 0.909 0.455 N 0.995 Z: 6 4.015 1.399 1.023 0.589 1.000 0.400 CB 0.583 Z: 7 10.283 2.005 0.218 0.860 1.000 0.833 CA 1.264 7 residues pruned to eliminate duplicates Z: 19 12.883 1.673 0.578 0.530 0.833 0.611 CB 1.339 30 residues pruned to eliminate duplicates Z: 12 10.735 1.640 0.334 0.707 1.000 0.909 CB 1.225 7 residues pruned to eliminate duplicates Z: 16 8.487 1.878 0.465 0.395 0.800 0.467 CB 1.113 16 residues pruned to eliminate duplicates Z: 6 2.180 1.294 0.125 0.559 0.800 0.600 C 0.790 Z: 7 3.319 1.625 0.198 0.497 0.833 0.333 CB 0.838 Z: 9 4.583 1.417 0.796 0.281 1.000 0.750 CB 0.815 9 residues pruned to eliminate duplicates Z: 8 4.753 1.641 0.756 0.345 0.857 0.571 CB 0.860 9 1.802 1.651 0.202 0.062 0.625 0.500 CB 0.913 ? Z: 21 12.162 1.876 0.463 0.440 0.850 0.550 CB 1.239 24 residues pruned to eliminate duplicates Z: 7 3.026 1.330 0.354 0.551 0.833 0.833 CB 0.783 Z: 14 11.926 1.868 0.528 0.442 0.846 0.615 CA 1.455 14 residues pruned to eliminate duplicates Z: 18 16.984 1.834 0.614 0.590 0.941 0.765 CB 1.357 18 residues pruned to eliminate duplicates Z: 14 10.467 1.882 0.516 0.561 0.846 0.462 CB 1.133 14 residues pruned to eliminate duplicates Z: 15 11.100 1.885 0.354 0.701 0.857 0.571 CB 1.129 15 residues pruned to eliminate duplicates Z: 6 10.527 1.957 0.544 0.692 1.000 0.800 CB 1.307 Z: 6 2.749 1.502 0.494 0.429 0.800 0.400 CB 0.737 Z: 7 5.481 1.891 0.000 0.829 1.000 0.833 CB 0.891 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 19.451 1.911 0.549 0.891 1.000 0.786 CB 1.263 16 residues pruned to eliminate duplicates Z: 14 25.493 2.020 0.675 0.874 1.000 0.846 CA 1.521 14 residues pruned to eliminate duplicates Z: 14 19.357 1.937 0.638 0.790 0.923 0.538 CB 1.421 14 residues pruned to eliminate duplicates Z: 17 17.916 1.911 0.874 0.671 0.875 0.500 CB 1.221 17 residues pruned to eliminate duplicates Z: 15 15.560 1.918 0.794 0.664 0.786 0.357 CB 1.321 15 residues pruned to eliminate duplicates Z: 15 20.204 1.819 0.822 0.745 0.929 0.500 CB 1.410 15 residues pruned to eliminate duplicates Z: 18 17.021 1.867 0.592 0.607 0.941 0.647 CB 1.333 18 residues pruned to eliminate duplicates Z: 13 20.223 2.093 0.624 0.825 0.917 0.667 CB 1.413 13 residues pruned to eliminate duplicates Z: 13 21.998 2.035 0.820 0.789 0.917 0.583 CB 1.451 13 residues pruned to eliminate duplicates Z: 12 24.647 2.170 0.619 0.841 1.000 0.545 CA 1.577 12 residues pruned to eliminate duplicates Z: 15 22.106 1.916 0.874 0.750 0.929 0.786 CB 1.417 15 residues pruned to eliminate duplicates Z: 15 17.480 1.911 0.677 0.704 0.929 0.500 CB 1.303 15 residues pruned to eliminate duplicates Z: 6 7.022 1.832 0.154 0.691 1.000 0.600 CB 1.248 7 residues pruned to eliminate duplicates Z: 6 4.083 1.611 0.354 0.410 0.800 0.800 CB 1.149 6 residues pruned to eliminate duplicates Z: 7 8.549 2.176 0.568 0.503 1.000 0.667 CB 1.020 7 residues pruned to eliminate duplicates Z: 7 6.235 2.097 0.468 0.518 1.000 0.500 CB 0.812 7 residues pruned to eliminate duplicates Z: 9 9.684 2.009 0.396 0.640 1.000 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 6 4.141 1.185 1.038 0.422 1.000 0.600 CA 0.832 6 residues pruned to eliminate duplicates Z: 7 5.207 1.672 0.353 0.581 0.833 0.833 O 1.043 7 residues pruned to eliminate duplicates Z: 18 11.114 1.826 0.495 0.461 0.882 0.706 CB 1.164 18 residues pruned to eliminate duplicates Z: 17 9.888 1.832 0.405 0.459 0.875 0.438 CB 1.144 17 residues pruned to eliminate duplicates Z: 14 6.836 1.763 0.661 0.444 0.692 0.692 CB 0.990 14 residues pruned to eliminate duplicates Z: 17 8.344 1.853 0.385 0.458 0.750 0.625 CB 1.131 17 residues pruned to eliminate duplicates Z: 15 7.062 1.852 0.253 0.437 0.857 0.643 CB 1.013 15 residues pruned to eliminate duplicates Z: 17 9.915 1.839 0.516 0.445 0.812 0.625 CB 1.157 17 residues pruned to eliminate duplicates Z: 15 9.464 1.895 0.414 0.410 0.857 0.643 CB 1.210 15 residues pruned to eliminate duplicates Z: 18 9.904 1.760 0.583 0.485 0.882 0.765 CB 0.992 18 residues pruned to eliminate duplicates Z: 23 11.382 1.862 0.386 0.421 0.864 0.591 CB 1.183 23 residues pruned to eliminate duplicates Z: 8 7.767 1.924 0.491 0.527 1.000 0.857 CA 0.997 8 residues pruned to eliminate duplicates Z: 16 8.421 1.898 0.306 0.404 0.800 0.733 CB 1.213 16 residues pruned to eliminate duplicates Z: 19 7.217 1.778 0.205 0.327 0.833 0.389 CB 1.152 19 residues pruned to eliminate duplicates Z: 9 4.542 2.081 0.336 0.425 0.625 0.625 CA 0.999 9 residues pruned to eliminate duplicates Z: 11 9.970 1.961 0.691 0.433 0.900 0.600 CB 1.132 Z: 8 3.536 1.530 0.501 0.398 0.857 0.000 CA 0.756 9 residues pruned to eliminate duplicates Z: 6 2.463 1.944 0.760 0.112 0.600 0.200 CA 0.877 6 residues pruned to eliminate duplicates Z: 8 10.304 2.115 0.624 0.509 0.857 0.714 CA 1.310 9 residues pruned to eliminate duplicates Z: 6 3.678 1.493 0.211 0.273 1.000 0.800 CA 1.176 6 residues pruned to eliminate duplicates Z: 22 13.633 1.851 0.510 0.379 0.810 0.476 CA 1.496 22 residues pruned to eliminate duplicates Z: 28 31.932 2.125 0.578 0.727 0.963 0.704 CB 1.552 28 residues pruned to eliminate duplicates Z: 33 34.184 2.140 0.647 0.673 0.969 0.594 CB 1.508 33 residues pruned to eliminate duplicates Z: 40 33.513 2.050 0.614 0.600 0.974 0.667 CB 1.513 40 residues pruned to eliminate duplicates Z: 45 36.499 2.058 0.689 0.586 0.955 0.636 CA 1.527 45 residues pruned to eliminate duplicates Z: 44 31.686 2.080 0.528 0.575 0.953 0.651 CB 1.484 44 residues pruned to eliminate duplicates Z: 34 35.909 2.133 0.628 0.641 0.970 0.667 CA 1.627 34 residues pruned to eliminate duplicates Z: 32 26.919 2.057 0.553 0.616 0.935 0.645 CB 1.450 32 residues pruned to eliminate duplicates Z: 40 32.156 2.043 0.635 0.574 0.923 0.667 CB 1.555 40 residues pruned to eliminate duplicates Z: 35 26.989 2.015 0.410 0.620 0.971 0.676 CB 1.500 35 residues pruned to eliminate duplicates Z: 39 33.211 2.123 0.517 0.605 0.921 0.605 CA 1.644 39 residues pruned to eliminate duplicates Z: 39 30.927 2.020 0.557 0.631 0.974 0.684 CB 1.448 39 residues pruned to eliminate duplicates Z: 55 25.411 1.988 0.471 0.519 0.889 0.685 CB 1.305 64 residues pruned to eliminate duplicates Z: 28 31.772 2.142 0.539 0.726 0.963 0.815 CA 1.571 28 residues pruned to eliminate duplicates Z: 41 31.516 2.096 0.583 0.571 0.875 0.575 CB 1.603 41 residues pruned to eliminate duplicates Z: 33 37.132 2.130 0.668 0.645 1.000 0.594 CB 1.613 33 residues pruned to eliminate duplicates Z: 43 37.160 2.092 0.645 0.590 0.976 0.619 CA 1.565 43 residues pruned to eliminate duplicates Z: 28 33.453 2.095 0.702 0.622 1.000 0.704 CA 1.609 28 residues pruned to eliminate duplicates Z: 41 36.709 2.110 0.588 0.634 0.950 0.700 CA 1.607 41 residues pruned to eliminate duplicates Z: 38 34.826 2.060 0.648 0.625 1.000 0.730 CB 1.500 38 residues pruned to eliminate duplicates Z: 39 40.072 2.113 0.748 0.634 0.974 0.684 CB 1.594 39 residues pruned to eliminate duplicates Z: 12 8.516 1.677 0.704 0.287 0.818 0.455 C 1.396 12 residues pruned to eliminate duplicates Z: 36 31.072 2.092 0.645 0.619 0.914 0.657 CB 1.491 36 residues pruned to eliminate duplicates Z: 7 6.484 1.864 0.273 0.538 0.667 0.500 CB 1.612 7 residues pruned to eliminate duplicates Z: 62 43.326 2.066 0.707 0.625 0.934 0.672 CA 1.496 59 residues pruned to eliminate duplicates Z: 16 23.211 2.027 0.789 0.692 0.933 0.867 CB 1.486 16 residues pruned to eliminate duplicates Z: 20 25.474 2.093 0.654 0.610 0.895 0.632 CB 1.701 20 residues pruned to eliminate duplicates Z: 21 24.099 2.044 0.687 0.623 0.900 0.800 CB 1.546 21 residues pruned to eliminate duplicates Z: 21 26.781 2.023 0.714 0.675 0.950 0.650 CA 1.547 21 residues pruned to eliminate duplicates Z: 21 26.984 2.036 0.750 0.645 0.900 0.650 CA 1.644 21 residues pruned to eliminate duplicates Z: 18 32.256 2.204 0.760 0.720 0.941 0.706 CB 1.756 20 residues pruned to eliminate duplicates Z: 13 32.788 2.177 0.930 0.847 1.000 0.500 CA 1.672 14 residues pruned to eliminate duplicates Z: 14 28.888 2.088 1.024 0.842 1.000 0.692 CB 1.412 14 residues pruned to eliminate duplicates Z: 17 33.897 2.226 0.895 0.680 1.000 0.812 CA 1.702 17 residues pruned to eliminate duplicates Z: 20 27.527 2.054 0.881 0.635 0.895 0.632 CB 1.609 20 residues pruned to eliminate duplicates Z: 23 23.946 1.938 0.806 0.580 0.864 0.500 CB 1.564 23 residues pruned to eliminate duplicates Z: 21 27.327 2.033 0.787 0.645 0.950 0.700 CA 1.547 21 residues pruned to eliminate duplicates Z: 24 22.175 2.076 0.331 0.652 0.913 0.609 CB 1.592 24 residues pruned to eliminate duplicates Z: 13 11.145 1.887 0.456 0.426 0.917 0.500 CB 1.380 13 residues pruned to eliminate duplicates Z: 25 16.760 1.936 0.282 0.566 0.875 0.542 CB 1.477 25 residues pruned to eliminate duplicates Z: 42 24.934 1.972 0.473 0.574 0.878 0.683 CB 1.421 42 residues pruned to eliminate duplicates Z: 45 25.204 1.937 0.544 0.569 0.841 0.591 CB 1.413 46 residues pruned to eliminate duplicates Z: 7 3.239 1.325 0.476 0.381 0.833 0.833 CB 0.921 7 residues pruned to eliminate duplicates Z: 44 22.402 1.957 0.369 0.544 0.884 0.558 CB 1.382 44 residues pruned to eliminate duplicates Z: 20 23.484 2.095 0.427 0.747 0.947 0.737 CB 1.525 20 residues pruned to eliminate duplicates Z: 37 24.910 1.919 0.513 0.559 0.917 0.639 CB 1.473 37 residues pruned to eliminate duplicates Z: 42 25.373 1.949 0.500 0.566 0.878 0.634 CB 1.448 42 residues pruned to eliminate duplicates Z: 25 21.721 2.024 0.316 0.687 0.917 0.792 CB 1.529 25 residues pruned to eliminate duplicates Z: 31 17.673 1.964 0.383 0.437 0.833 0.500 CB 1.521 31 residues pruned to eliminate duplicates Z: 27 17.793 1.959 0.390 0.538 0.808 0.577 CB 1.528 27 residues pruned to eliminate duplicates Z: 27 15.335 2.009 0.333 0.483 0.808 0.615 CB 1.415 27 residues pruned to eliminate duplicates Z: 20 28.984 2.156 0.401 0.760 1.000 0.789 CB 1.748 20 residues pruned to eliminate duplicates Z: 44 28.976 1.961 0.549 0.594 0.884 0.698 CB 1.504 44 residues pruned to eliminate duplicates Z: 26 24.409 1.997 0.567 0.664 0.880 0.640 CB 1.523 26 residues pruned to eliminate duplicates Z: 26 24.200 2.028 0.450 0.625 0.920 0.640 CB 1.591 26 residues pruned to eliminate duplicates Z: 28 21.281 1.932 0.412 0.618 0.889 0.741 CB 1.510 28 residues pruned to eliminate duplicates Z: 27 23.469 1.975 0.505 0.627 0.885 0.615 CB 1.553 27 residues pruned to eliminate duplicates Z: 15 12.996 2.008 0.432 0.642 0.786 0.500 CB 1.346 15 residues pruned to eliminate duplicates Z: 12 4.924 1.631 0.490 0.211 0.636 0.182 CB 1.351 12 residues pruned to eliminate duplicates Z: 18 10.698 1.870 0.269 0.462 0.824 0.353 CB 1.380 18 residues pruned to eliminate duplicates Z: 23 12.118 1.911 0.211 0.489 0.864 0.500 CB 1.308 23 residues pruned to eliminate duplicates Z: 27 15.078 1.885 0.377 0.480 0.846 0.385 CA 1.375 27 residues pruned to eliminate duplicates Z: 15 16.921 2.115 0.357 0.702 0.857 0.643 CA 1.530 15 residues pruned to eliminate duplicates Z: 19 15.060 1.914 0.476 0.546 0.889 0.500 CA 1.351 19 residues pruned to eliminate duplicates Z: 27 16.729 1.886 0.643 0.519 0.808 0.462 CB 1.287 27 residues pruned to eliminate duplicates Z: 18 19.101 1.973 0.671 0.565 0.941 0.412 CB 1.401 18 residues pruned to eliminate duplicates Z: 22 15.539 1.919 0.708 0.459 0.810 0.381 CB 1.332 22 residues pruned to eliminate duplicates Z: 25 16.326 1.847 0.532 0.530 0.875 0.417 CB 1.307 25 residues pruned to eliminate duplicates Z: 10 23.188 2.252 0.794 0.884 1.000 0.556 CA 1.382 10 residues pruned to eliminate duplicates Z: 21 15.647 1.938 0.514 0.526 0.850 0.450 CB 1.367 21 residues pruned to eliminate duplicates Z: 21 18.223 1.976 0.624 0.608 0.850 0.550 CB 1.348 21 residues pruned to eliminate duplicates Z: 22 18.511 1.959 0.856 0.565 0.810 0.333 CB 1.289 22 residues pruned to eliminate duplicates Z: 26 17.867 1.871 0.563 0.485 0.920 0.400 CB 1.349 27 residues pruned to eliminate duplicates Z: 12 24.684 2.039 0.745 0.832 1.000 0.727 CB 1.570 12 residues pruned to eliminate duplicates Z: 15 17.176 1.857 0.486 0.647 1.000 0.500 CB 1.450 15 residues pruned to eliminate duplicates Z: 9 13.287 1.983 0.387 0.797 1.000 0.750 CB 1.318 9 residues pruned to eliminate duplicates Z: 16 13.401 1.752 0.379 0.674 0.933 0.667 CA 1.307 16 residues pruned to eliminate duplicates Z: 13 24.889 1.966 0.868 0.751 1.000 0.500 CB 1.564 14 residues pruned to eliminate duplicates Z: 13 22.835 1.996 0.740 0.860 0.917 0.833 CA 1.522 13 residues pruned to eliminate duplicates Z: 14 20.556 1.948 0.656 0.709 1.000 0.615 CB 1.462 14 residues pruned to eliminate duplicates Z: 13 19.741 1.971 0.661 0.814 0.917 0.500 CB 1.445 13 residues pruned to eliminate duplicates Z: 13 19.456 1.962 0.745 0.797 0.917 0.750 CB 1.380 13 residues pruned to eliminate duplicates Z: 13 24.163 1.972 0.722 0.849 1.000 0.667 CA 1.523 13 residues pruned to eliminate duplicates Z: 14 18.842 2.034 0.663 0.599 0.923 0.385 CA 1.524 14 residues pruned to eliminate duplicates Z: 6 5.646 1.802 0.459 0.620 1.000 0.600 CB 0.858 6 residues pruned to eliminate duplicates Z: 8 5.721 1.810 0.627 0.418 0.857 0.571 CA 0.933 8 residues pruned to eliminate duplicates Z: 8 10.993 1.918 0.887 0.374 1.000 0.429 CA 1.313 8 residues pruned to eliminate duplicates Z: 11 9.432 1.866 0.604 0.504 0.700 0.600 N 1.417 11 residues pruned to eliminate duplicates Z: 18 22.330 2.000 0.876 0.603 0.941 0.588 CB 1.390 16 residues pruned to eliminate duplicates Z: 6 4.915 1.872 1.018 0.351 0.600 0.400 CA 1.140 6 residues pruned to eliminate duplicates Z: 10 12.661 1.954 0.894 0.670 0.778 0.556 CB 1.253 10 residues pruned to eliminate duplicates Z: 14 24.469 2.054 0.723 0.668 1.000 0.692 CA 1.642 14 residues pruned to eliminate duplicates Z: 15 12.126 1.811 0.589 0.499 0.929 0.500 CB 1.214 13 residues pruned to eliminate duplicates Z: 6 3.874 1.312 0.681 0.361 1.000 0.800 CA 0.912 6 residues pruned to eliminate duplicates Z: 13 12.654 1.957 0.873 0.529 0.833 0.583 CB 1.162 13 residues pruned to eliminate duplicates Z: 11 17.312 2.099 0.805 0.676 1.000 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 13 16.347 1.905 0.662 0.649 1.000 0.750 CB 1.297 14 residues pruned to eliminate duplicates Z: 6 2.462 1.587 0.393 0.278 0.800 0.400 CA 0.801 6 residues pruned to eliminate duplicates Z: 12 11.719 1.990 0.674 0.503 0.909 0.636 CB 1.164 12 residues pruned to eliminate duplicates Z: 12 9.717 1.936 0.495 0.543 0.909 0.636 CB 1.068 12 residues pruned to eliminate duplicates Z: 14 11.320 1.852 0.591 0.522 0.923 0.769 CB 1.129 14 residues pruned to eliminate duplicates Z: 8 5.837 1.776 0.370 0.196 1.000 0.286 CA 1.304 16 residues pruned to eliminate duplicates Z: 21 16.781 2.003 0.603 0.551 0.900 0.600 CA 1.236 21 residues pruned to eliminate duplicates Z: 19 21.490 2.158 0.437 0.630 1.000 0.556 CA 1.446 21 residues pruned to eliminate duplicates Z: 17 24.468 2.038 0.466 0.751 1.000 0.688 CA 1.637 17 residues pruned to eliminate duplicates Z: 19 20.573 2.147 0.519 0.601 0.889 0.444 CA 1.520 19 residues pruned to eliminate duplicates Z: 16 17.148 2.103 0.473 0.683 0.867 0.467 CA 1.394 16 residues pruned to eliminate duplicates Z: 19 20.052 2.111 0.435 0.579 0.944 0.500 CA 1.532 28 residues pruned to eliminate duplicates Z: 20 17.649 2.066 0.404 0.592 0.947 0.579 CA 1.349 19 residues pruned to eliminate duplicates Z: 12 18.492 2.182 0.518 0.853 0.818 0.636 CA 1.520 12 residues pruned to eliminate duplicates Z: 18 17.921 2.036 0.578 0.631 0.882 0.529 CA 1.355 18 residues pruned to eliminate duplicates Z: 22 15.588 1.964 0.478 0.549 0.810 0.429 CA 1.380 22 residues pruned to eliminate duplicates Z: 20 21.344 2.070 0.494 0.570 1.000 0.421 CA 1.479 20 residues pruned to eliminate duplicates Z: 21 28.291 2.023 0.916 0.596 1.000 0.550 CA 1.489 20 residues pruned to eliminate duplicates Z: 13 22.895 2.150 0.725 0.897 0.917 0.583 CA 1.391 13 residues pruned to eliminate duplicates Z: 11 19.020 2.034 0.868 0.683 0.900 0.900 CB 1.486 12 residues pruned to eliminate duplicates Z: 6 4.957 1.568 0.586 0.417 0.800 0.600 CA 1.215 6 residues pruned to eliminate duplicates Z: 12 19.776 2.011 0.936 0.610 0.909 0.909 CB 1.518 12 residues pruned to eliminate duplicates Z: 12 15.946 1.983 0.707 0.591 0.818 0.818 CB 1.592 12 residues pruned to eliminate duplicates Z: 12 17.631 2.005 0.813 0.602 0.818 0.727 CB 1.623 12 residues pruned to eliminate duplicates Z: 19 21.912 2.060 0.834 0.448 0.889 0.778 N 1.623 18 residues pruned to eliminate duplicates Z: 7 5.202 1.411 0.967 0.461 0.667 0.333 CA 1.194 7 residues pruned to eliminate duplicates Z: 26 17.798 1.922 0.810 0.379 0.840 0.520 CB 1.385 26 residues pruned to eliminate duplicates Z: 18 20.236 2.096 0.654 0.481 0.882 0.706 CB 1.635 19 residues pruned to eliminate duplicates Z: 15 34.909 2.196 0.924 0.882 1.000 0.714 CA 1.598 15 residues pruned to eliminate duplicates Z: 30 26.533 2.047 0.627 0.672 0.966 0.724 CB 1.307 30 residues pruned to eliminate duplicates Z: 28 28.398 2.112 0.641 0.668 0.963 0.667 CB 1.402 28 residues pruned to eliminate duplicates Z: 30 29.911 2.085 0.685 0.705 0.966 0.793 CB 1.359 30 residues pruned to eliminate duplicates Z: 29 29.528 2.115 0.705 0.682 0.893 0.714 CB 1.466 29 residues pruned to eliminate duplicates Z: 17 24.920 2.024 0.769 0.831 1.000 0.812 CB 1.307 17 residues pruned to eliminate duplicates Z: 30 30.205 2.085 0.780 0.670 0.966 0.586 CB 1.338 30 residues pruned to eliminate duplicates Z: 29 31.382 2.099 0.871 0.665 0.964 0.464 CB 1.345 29 residues pruned to eliminate duplicates Z: 31 27.588 2.032 0.709 0.640 0.933 0.533 CB 1.363 31 residues pruned to eliminate duplicates Z: 30 26.243 2.065 0.769 0.640 0.897 0.517 CB 1.306 30 residues pruned to eliminate duplicates Z: 29 29.140 2.074 0.757 0.699 0.929 0.714 CB 1.358 29 residues pruned to eliminate duplicates Z: 31 29.189 2.015 0.777 0.682 0.967 0.667 CB 1.303 31 residues pruned to eliminate duplicates Z: 30 28.253 2.082 0.813 0.672 0.897 0.552 CB 1.323 30 residues pruned to eliminate duplicates Z: 27 29.308 2.076 0.828 0.642 0.962 0.654 CB 1.379 27 residues pruned to eliminate duplicates Z: 30 30.452 2.091 0.751 0.658 0.966 0.621 CB 1.381 30 residues pruned to eliminate duplicates Z: 31 29.136 2.047 0.732 0.691 0.933 0.633 CB 1.349 30 residues pruned to eliminate duplicates Z: 10 9.921 1.689 0.600 0.664 1.000 0.556 CA 1.052 10 residues pruned to eliminate duplicates Z: 32 29.017 2.029 0.825 0.654 0.968 0.613 CB 1.260 32 residues pruned to eliminate duplicates Z: 31 28.599 2.033 0.762 0.667 0.900 0.567 CB 1.388 31 residues pruned to eliminate duplicates Z: 31 30.138 2.052 0.694 0.699 0.967 0.700 CB 1.365 32 residues pruned to eliminate duplicates Z: 8 10.544 1.763 0.730 0.824 0.857 0.714 CB 1.151 8 residues pruned to eliminate duplicates Z: 11 7.844 1.956 0.536 0.618 0.700 0.400 CB 1.055 11 residues pruned to eliminate duplicates Z: 11 15.702 1.966 0.437 0.595 1.000 0.800 CB 1.605 11 residues pruned to eliminate duplicates Z: 13 20.273 2.072 0.365 0.696 1.000 0.750 CA 1.731 13 residues pruned to eliminate duplicates Z: 29 27.599 1.957 0.707 0.599 0.929 0.714 CB 1.531 29 residues pruned to eliminate duplicates Z: 12 18.351 1.914 0.481 0.874 0.909 0.727 N 1.563 12 residues pruned to eliminate duplicates Z: 30 22.946 1.917 0.602 0.581 0.897 0.586 CB 1.431 30 residues pruned to eliminate duplicates Z: 28 28.312 1.986 0.665 0.628 0.963 0.815 CA 1.517 29 residues pruned to eliminate duplicates Z: 12 20.531 1.933 0.610 0.836 0.909 0.545 CA 1.639 12 residues pruned to eliminate duplicates Z: 28 22.119 1.928 0.453 0.570 0.926 0.667 CB 1.533 28 residues pruned to eliminate duplicates Z: 28 26.284 1.856 0.729 0.587 0.963 0.778 CA 1.506 27 residues pruned to eliminate duplicates Z: 12 21.766 1.883 0.745 0.803 1.000 0.364 CA 1.533 12 residues pruned to eliminate duplicates Z: 23 24.070 2.036 0.652 0.629 0.909 0.682 CB 1.487 23 residues pruned to eliminate duplicates Z: 46 28.541 1.928 0.507 0.604 0.911 0.689 CB 1.456 53 residues pruned to eliminate duplicates Z: 12 15.192 1.953 0.673 0.832 0.818 0.636 CB 1.286 12 residues pruned to eliminate duplicates Z: 31 12.451 1.700 0.544 0.359 0.833 0.567 CB 1.210 31 residues pruned to eliminate duplicates Z: 19 15.590 1.953 0.263 0.594 0.944 0.722 CB 1.441 19 residues pruned to eliminate duplicates Z: 43 26.299 1.963 0.517 0.572 0.905 0.667 CB 1.405 43 residues pruned to eliminate duplicates Z: 30 19.373 1.894 0.441 0.523 0.931 0.483 CB 1.383 30 residues pruned to eliminate duplicates Z: 18 13.506 1.997 0.253 0.567 0.824 0.588 CB 1.491 18 residues pruned to eliminate duplicates Z: 16 16.296 2.003 0.520 0.628 0.867 0.667 CB 1.413 16 residues pruned to eliminate duplicates Z: 15 15.914 2.078 0.286 0.715 0.857 0.786 CB 1.528 15 residues pruned to eliminate duplicates Z: 27 20.819 2.024 0.407 0.557 0.923 0.538 CB 1.470 27 residues pruned to eliminate duplicates Z: 11 18.897 2.172 0.235 0.887 1.000 0.600 CA 1.606 11 residues pruned to eliminate duplicates Z: 44 22.928 1.974 0.351 0.516 0.860 0.512 CB 1.500 44 residues pruned to eliminate duplicates Z: 13 19.132 2.100 0.419 0.753 0.917 0.667 CB 1.613 13 residues pruned to eliminate duplicates Z: 22 15.350 1.860 0.574 0.451 0.810 0.429 CB 1.486 22 residues pruned to eliminate duplicates Z: 28 19.690 1.961 0.508 0.584 0.852 0.593 CB 1.388 28 residues pruned to eliminate duplicates Z: 40 20.235 1.955 0.387 0.517 0.846 0.692 CB 1.388 40 residues pruned to eliminate duplicates Z: 16 15.480 1.918 0.547 0.708 0.800 0.533 CB 1.394 16 residues pruned to eliminate duplicates Z: 49 26.207 1.939 0.580 0.544 0.833 0.625 CB 1.420 49 residues pruned to eliminate duplicates Z: 28 17.964 1.851 0.349 0.538 0.963 0.519 CA 1.384 28 residues pruned to eliminate duplicates Z: 15 17.312 2.071 0.438 0.594 0.857 0.714 CB 1.657 15 residues pruned to eliminate duplicates Z: 29 15.894 1.887 0.350 0.506 0.857 0.500 CB 1.368 29 residues pruned to eliminate duplicates Z: 24 15.725 1.849 0.335 0.519 0.870 0.565 N 1.499 24 residues pruned to eliminate duplicates Z: 25 21.996 2.034 0.512 0.611 0.833 0.542 CB 1.577 25 residues pruned to eliminate duplicates Z: 28 21.467 1.959 0.616 0.564 0.889 0.556 CB 1.380 27 residues pruned to eliminate duplicates Z: 10 9.821 1.721 0.572 0.735 0.889 0.444 CB 1.102 10 residues pruned to eliminate duplicates Z: 10 10.792 1.942 0.735 0.598 0.778 0.333 CB 1.251 10 residues pruned to eliminate duplicates Z: 11 10.942 1.817 0.620 0.611 0.900 0.400 CA 1.175 11 residues pruned to eliminate duplicates Z: 25 20.216 1.967 0.303 0.649 0.958 0.667 CA 1.462 25 residues pruned to eliminate duplicates Z: 6 11.961 2.078 0.394 0.847 1.000 0.800 CA 1.371 6 residues pruned to eliminate duplicates Z: 57 30.795 1.894 0.571 0.551 0.875 0.643 CB 1.505 57 residues pruned to eliminate duplicates Z: 9 14.563 1.869 0.922 0.712 0.875 0.750 CA 1.352 9 residues pruned to eliminate duplicates 334 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 15 D: 6 E: 11 F: 76 G: 46 H: 13 I: 21 J: 6 K: 21 L: 7 M: 30 N: 9 O: 61 CC for partial structure against native data = 31.11 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.467, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2358 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 501 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 28.678 2.138 0.677 0.911 1.000 0.941 CB 1.375 B: 17 27.191 2.151 0.765 0.892 0.938 0.812 CB 1.372 18 residues pruned to eliminate duplicates C: 14 23.809 2.106 0.536 0.851 1.000 0.846 CA 1.511 D: 11 6.255 1.877 0.365 0.289 0.800 0.500 CB 1.224 E: 15 24.179 2.032 0.673 0.831 1.000 0.786 CA 1.427 14 residues pruned to eliminate duplicates F: 18 29.527 2.166 0.962 0.872 0.941 0.765 CB 1.305 17 residues pruned to eliminate duplicates G: 10 21.880 2.118 0.585 0.901 1.000 0.778 CA 1.551 H: 16 30.643 2.263 0.599 0.888 1.000 0.733 CB 1.576 16 residues pruned to eliminate duplicates I: 43 38.477 2.084 0.591 0.682 0.976 0.833 CA 1.551 18 residues pruned to eliminate duplicates J: 18 24.673 2.100 0.860 0.925 0.941 0.588 CB 1.142 18 residues pruned to eliminate duplicates K: 6 7.977 1.902 0.437 0.566 0.800 0.600 N 1.531 L: 15 22.827 2.016 0.683 0.666 1.000 0.643 CB 1.543 M: 17 15.026 1.921 0.475 0.857 0.812 0.625 CB 1.202 N: 15 21.524 2.062 0.462 0.880 0.929 0.786 CA 1.489 16 residues pruned to eliminate duplicates O: 39 24.728 1.959 0.523 0.649 0.895 0.658 CB 1.308 16 residues pruned to eliminate duplicates P: 11 21.707 2.018 0.564 0.867 1.000 0.800 CB 1.590 11 residues pruned to eliminate duplicates Q: 18 24.262 2.092 0.685 0.901 0.941 0.706 CB 1.267 18 residues pruned to eliminate duplicates R: 42 27.764 2.069 0.399 0.592 0.878 0.585 CB 1.562 42 residues pruned to eliminate duplicates S: 12 20.876 1.855 0.543 0.897 1.000 0.818 CA 1.573 12 residues pruned to eliminate duplicates T: 11 19.800 2.033 0.455 0.880 1.000 0.900 CA 1.534 U: 10 13.249 1.875 0.394 0.778 0.889 0.778 N 1.488 10 residues pruned to eliminate duplicates V: 18 23.865 2.047 0.648 0.694 0.882 0.529 CB 1.628 11 residues pruned to eliminate duplicates W: 13 19.320 2.119 0.513 0.854 0.917 0.667 CB 1.401 13 residues pruned to eliminate duplicates X: 15 24.459 1.984 0.880 0.893 0.929 0.643 CB 1.354 Y: 15 25.044 2.130 0.541 0.909 0.929 0.786 CB 1.559 15 residues pruned to eliminate duplicates Z: 14 28.382 2.109 0.776 0.883 1.000 0.769 CB 1.520 15 residues pruned to eliminate duplicates Z: 7 8.880 1.957 0.203 0.793 0.833 0.667 CB 1.429 Z: 11 23.002 2.029 0.840 0.913 1.000 0.800 CA 1.379 Z: 29 29.084 2.052 0.529 0.694 1.000 0.786 CA 1.467 29 residues pruned to eliminate duplicates Z: 12 11.564 1.988 0.226 0.643 0.818 0.727 CB 1.530 12 residues pruned to eliminate duplicates Z: 11 23.480 2.022 0.842 0.925 1.000 0.900 CB 1.399 11 residues pruned to eliminate duplicates Z: 13 19.903 2.102 0.644 0.883 1.000 0.750 CA 1.202 Z: 16 28.131 2.241 0.541 0.902 1.000 0.800 CA 1.500 16 residues pruned to eliminate duplicates Z: 7 4.868 1.724 0.223 0.486 0.667 0.500 N 1.434 7 residues pruned to eliminate duplicates Z: 16 25.004 2.009 0.606 0.937 1.000 1.000 CB 1.393 16 residues pruned to eliminate duplicates Z: 15 22.734 1.934 0.581 0.924 1.000 0.929 CB 1.394 15 residues pruned to eliminate duplicates Z: 55 28.080 1.897 0.631 0.509 0.889 0.630 CB 1.377 21 residues pruned to eliminate duplicates Z: 32 26.596 1.960 0.784 0.557 0.903 0.677 CB 1.431 18 residues pruned to eliminate duplicates Z: 13 28.319 2.090 0.850 0.858 1.000 0.833 CB 1.557 13 residues pruned to eliminate duplicates Z: 13 20.815 2.112 0.704 0.869 1.000 0.833 CA 1.219 13 residues pruned to eliminate duplicates Z: 38 22.236 1.974 0.419 0.600 0.838 0.595 CB 1.416 41 residues pruned to eliminate duplicates Z: 11 16.680 2.090 0.201 0.908 1.000 1.000 CB 1.493 Z: 9 20.795 2.075 0.765 0.902 1.000 0.875 CB 1.432 9 residues pruned to eliminate duplicates Z: 12 21.651 1.874 0.573 0.928 1.000 1.000 CA 1.550 10 residues pruned to eliminate duplicates Z: 7 5.224 1.890 0.126 0.520 0.833 0.500 N 1.180 Z: 6 6.270 1.750 0.861 0.299 0.800 0.600 CA 1.347 Z: 12 9.516 1.767 0.685 0.666 0.818 0.727 CB 1.010 Z: 10 18.111 2.143 0.444 0.877 0.889 0.778 CB 1.593 10 residues pruned to eliminate duplicates Z: 10 12.664 1.952 0.830 0.485 0.889 0.667 CB 1.349 10 residues pruned to eliminate duplicates Z: 13 24.988 2.155 0.533 0.892 1.000 0.750 CA 1.570 13 residues pruned to eliminate duplicates Z: 10 14.884 2.204 0.153 0.893 0.889 0.889 CB 1.577 10 residues pruned to eliminate duplicates Z: 15 22.995 1.961 0.822 0.869 0.929 0.714 CA 1.354 15 residues pruned to eliminate duplicates Z: 8 8.335 1.494 0.703 0.606 1.000 0.571 CB 1.119 Z: 53 39.939 2.089 0.683 0.610 0.885 0.519 CB 1.604 59 residues pruned to eliminate duplicates Z: 11 17.121 2.100 0.620 0.830 0.900 0.700 CA 1.330 11 residues pruned to eliminate duplicates Z: 35 29.756 2.111 0.603 0.614 0.882 0.647 CB 1.533 35 residues pruned to eliminate duplicates Z: 14 13.625 1.800 0.326 0.846 0.923 0.846 CA 1.275 Z: 6 8.169 1.973 0.356 0.839 1.000 1.000 CB 1.020 Z: 11 11.962 1.878 0.328 0.569 1.000 0.700 CB 1.419 Z: 8 12.092 1.935 0.456 0.759 1.000 0.714 CB 1.288 7 residues pruned to eliminate duplicates Z: 8 9.937 1.710 0.606 0.856 0.857 0.429 CB 1.176 Z: 8 12.181 2.014 0.569 0.577 0.857 0.714 CB 1.578 8 residues pruned to eliminate duplicates Z: 10 14.113 2.023 0.404 0.561 1.000 0.667 CA 1.561 10 residues pruned to eliminate duplicates Z: 15 22.808 2.012 0.824 0.799 0.857 0.714 CB 1.492 15 residues pruned to eliminate duplicates Z: 9 16.663 2.087 0.171 0.913 1.000 1.000 CB 1.706 9 residues pruned to eliminate duplicates Z: 16 29.256 2.082 0.710 0.902 1.000 0.800 CB 1.513 16 residues pruned to eliminate duplicates Z: 28 31.469 2.074 0.624 0.627 0.963 0.704 CA 1.656 30 residues pruned to eliminate duplicates Z: 6 4.441 1.752 0.235 0.471 1.000 0.600 N 0.945 Z: 31 29.135 2.104 0.555 0.579 0.967 0.633 CB 1.558 31 residues pruned to eliminate duplicates Z: 12 4.877 1.665 0.422 0.444 0.909 0.636 CB 0.724 Z: 11 20.563 2.056 0.469 0.915 1.000 0.600 CA 1.522 12 residues pruned to eliminate duplicates Z: 13 17.581 1.950 0.385 0.868 1.000 0.750 CA 1.373 14 residues pruned to eliminate duplicates Z: 12 17.002 1.942 0.395 0.892 1.000 0.909 CA 1.359 11 residues pruned to eliminate duplicates Z: 14 27.556 2.097 0.783 0.844 1.000 0.692 CA 1.520 14 residues pruned to eliminate duplicates Z: 8 14.358 1.914 0.468 0.802 1.000 0.571 CB 1.483 7 residues pruned to eliminate duplicates Z: 16 15.611 1.885 0.713 0.544 0.867 0.467 CB 1.380 16 residues pruned to eliminate duplicates Z: 9 8.539 1.853 0.519 0.500 0.875 0.625 CB 1.226 11 residues pruned to eliminate duplicates Z: 47 31.937 2.031 0.532 0.594 0.913 0.652 CB 1.515 45 residues pruned to eliminate duplicates Z: 22 27.411 2.075 0.711 0.603 0.952 0.714 CA 1.604 13 residues pruned to eliminate duplicates Z: 12 19.171 1.888 1.069 0.860 0.818 0.455 CB 1.330 12 residues pruned to eliminate duplicates Z: 16 26.927 2.100 0.711 0.842 1.000 0.867 CA 1.442 24 residues pruned to eliminate duplicates Z: 21 22.089 2.046 0.696 0.615 0.800 0.600 CA 1.596 13 residues pruned to eliminate duplicates Z: 17 29.315 2.203 0.782 0.901 0.875 0.688 CB 1.523 17 residues pruned to eliminate duplicates Z: 15 27.959 2.138 0.895 0.862 0.929 0.500 CB 1.458 15 residues pruned to eliminate duplicates Z: 18 23.895 2.137 0.463 0.904 1.000 0.824 CA 1.320 18 residues pruned to eliminate duplicates Z: 8 8.330 1.691 0.277 0.825 0.857 0.714 CB 1.284 8 residues pruned to eliminate duplicates Z: 8 6.345 1.818 0.201 0.495 0.857 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 19 24.185 2.094 0.609 0.746 0.833 0.722 CA 1.630 19 residues pruned to eliminate duplicates Z: 10 12.339 2.077 0.323 0.876 1.000 0.889 CA 1.087 10 residues pruned to eliminate duplicates Z: 10 20.920 2.123 0.591 0.882 1.000 0.556 CB 1.494 10 residues pruned to eliminate duplicates Z: 14 25.778 2.121 0.773 0.864 0.923 0.538 CB 1.510 14 residues pruned to eliminate duplicates Z: 31 30.540 2.091 0.602 0.664 0.933 0.667 CA 1.532 31 residues pruned to eliminate duplicates Z: 16 20.129 2.017 0.523 0.892 1.000 0.933 CA 1.215 16 residues pruned to eliminate duplicates Z: 8 5.534 1.727 0.534 0.427 0.714 0.429 CA 1.191 8 residues pruned to eliminate duplicates Z: 23 23.437 2.021 0.640 0.617 0.818 0.727 CB 1.650 23 residues pruned to eliminate duplicates Z: 15 21.789 2.059 0.492 0.921 1.000 0.857 CA 1.334 15 residues pruned to eliminate duplicates Z: 12 22.969 1.957 0.857 0.899 1.000 0.909 CA 1.362 12 residues pruned to eliminate duplicates Z: 7 6.433 1.841 0.562 0.461 0.833 0.667 CB 1.141 8 residues pruned to eliminate duplicates Z: 17 30.489 2.199 0.770 0.868 1.000 0.875 CA 1.431 17 residues pruned to eliminate duplicates Z: 9 15.305 1.763 0.957 0.895 1.000 0.625 CB 1.125 8 residues pruned to eliminate duplicates Z: 28 19.323 1.940 0.421 0.534 0.889 0.704 CA 1.468 28 residues pruned to eliminate duplicates Z: 25 19.608 1.941 0.316 0.594 1.000 0.792 CB 1.432 25 residues pruned to eliminate duplicates Z: 16 20.633 2.028 0.413 0.883 0.933 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 6 6.925 1.713 0.429 0.694 0.800 0.600 O 1.324 Z: 10 16.064 2.006 0.251 0.920 1.000 0.778 CB 1.503 10 residues pruned to eliminate duplicates Z: 28 26.851 2.099 0.482 0.699 1.000 0.704 CA 1.385 28 residues pruned to eliminate duplicates Z: 9 21.397 2.197 0.879 0.906 1.000 1.000 CA 1.303 9 residues pruned to eliminate duplicates Z: 13 19.082 1.951 0.438 0.856 1.000 0.667 CB 1.448 13 residues pruned to eliminate duplicates Z: 9 13.614 1.809 0.637 0.864 1.000 0.750 CA 1.191 9 residues pruned to eliminate duplicates Z: 9 19.765 2.106 0.529 0.918 1.000 1.000 CA 1.531 9 residues pruned to eliminate duplicates Z: 10 14.524 2.058 0.363 0.898 0.889 0.556 CB 1.389 10 residues pruned to eliminate duplicates Z: 16 12.704 1.932 0.391 0.567 0.867 0.600 CB 1.320 16 residues pruned to eliminate duplicates Z: 11 22.750 2.001 0.784 0.843 1.000 0.600 CA 1.501 11 residues pruned to eliminate duplicates Z: 13 27.767 2.226 0.685 0.882 0.917 0.750 CB 1.687 13 residues pruned to eliminate duplicates Z: 31 27.067 2.105 0.492 0.703 0.933 0.667 CB 1.402 31 residues pruned to eliminate duplicates Z: 16 20.596 1.863 0.924 0.813 0.933 0.667 CB 1.210 16 residues pruned to eliminate duplicates Z: 14 26.142 1.959 0.841 0.919 1.000 0.692 CB 1.417 14 residues pruned to eliminate duplicates Z: 9 14.527 2.201 0.543 0.887 1.000 0.750 CA 1.090 9 residues pruned to eliminate duplicates Z: 14 19.869 2.139 0.424 0.868 0.923 0.769 CA 1.433 14 residues pruned to eliminate duplicates Z: 13 20.258 2.120 0.468 0.918 1.000 0.833 CA 1.325 13 residues pruned to eliminate duplicates Z: 13 14.492 2.092 0.822 0.801 0.750 0.500 CA 1.124 13 residues pruned to eliminate duplicates Z: 30 21.905 1.955 0.505 0.733 0.897 0.586 CB 1.251 31 residues pruned to eliminate duplicates Z: 30 21.586 2.018 0.437 0.449 0.897 0.621 CA 1.624 30 residues pruned to eliminate duplicates Z: 11 14.759 2.005 0.572 0.894 0.900 0.900 CB 1.180 11 residues pruned to eliminate duplicates Z: 7 3.712 1.641 0.649 0.413 0.833 0.667 N 0.737 Z: 10 21.710 2.085 0.488 0.872 1.000 0.778 CA 1.702 10 residues pruned to eliminate duplicates Z: 8 8.381 2.048 0.110 0.552 0.857 0.571 CB 1.546 8 residues pruned to eliminate duplicates Z: 16 26.780 2.191 0.567 0.905 1.000 0.733 CA 1.433 16 residues pruned to eliminate duplicates Z: 7 3.656 1.475 0.660 0.374 0.667 0.667 CB 1.046 Z: 14 27.613 2.108 0.879 0.880 0.923 0.923 CA 1.517 14 residues pruned to eliminate duplicates Z: 18 27.652 2.101 0.726 0.897 1.000 0.941 CB 1.324 18 residues pruned to eliminate duplicates Z: 7 14.672 1.834 0.987 0.899 1.000 0.667 CB 1.175 7 residues pruned to eliminate duplicates Z: 12 21.121 1.920 0.782 0.899 1.000 0.909 CA 1.330 12 residues pruned to eliminate duplicates Z: 13 21.427 2.074 0.511 0.833 0.917 0.917 CA 1.616 13 residues pruned to eliminate duplicates Z: 14 22.449 2.096 0.692 0.815 0.923 0.846 CA 1.447 14 residues pruned to eliminate duplicates Z: 15 28.542 1.955 1.069 0.928 1.000 0.786 CB 1.321 15 residues pruned to eliminate duplicates Z: 15 22.426 2.099 0.798 0.882 1.000 0.929 CA 1.149 15 residues pruned to eliminate duplicates Z: 13 21.997 1.892 0.910 0.859 0.917 0.583 CB 1.411 13 residues pruned to eliminate duplicates Z: 35 23.587 1.919 0.590 0.559 0.941 0.706 CB 1.330 35 residues pruned to eliminate duplicates Z: 10 5.531 1.671 1.143 0.377 0.667 0.444 CB 0.881 Z: 16 28.629 2.233 0.591 0.930 1.000 1.000 CA 1.456 16 residues pruned to eliminate duplicates Z: 7 2.327 1.311 0.443 0.516 0.667 0.667 N 0.742 Z: 9 5.822 1.671 0.344 0.546 0.875 0.500 CB 1.001 Z: 9 14.232 1.823 0.511 0.918 1.000 0.875 CA 1.288 9 residues pruned to eliminate duplicates Z: 16 25.088 2.023 0.622 0.889 1.000 0.800 CA 1.421 16 residues pruned to eliminate duplicates Z: 21 24.066 1.964 0.713 0.612 0.950 0.650 CB 1.514 21 residues pruned to eliminate duplicates Z: 10 11.202 2.148 0.024 0.849 0.889 0.667 CA 1.416 10 residues pruned to eliminate duplicates Z: 8 9.675 1.771 0.486 0.604 1.000 0.714 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 12.932 1.950 0.458 0.824 1.000 0.800 CB 1.536 6 residues pruned to eliminate duplicates Z: 16 28.370 2.074 0.810 0.925 1.000 0.667 CB 1.370 16 residues pruned to eliminate duplicates Z: 15 30.594 2.156 0.953 0.857 1.000 0.643 CA 1.431 15 residues pruned to eliminate duplicates Z: 8 6.832 1.843 0.454 0.497 0.714 0.571 CB 1.354 Z: 14 14.979 1.892 0.483 0.845 0.923 0.692 CB 1.193 14 residues pruned to eliminate duplicates Z: 11 11.563 1.907 0.191 0.725 0.900 0.800 CA 1.460 11 residues pruned to eliminate duplicates Z: 7 10.462 1.944 0.777 0.848 0.833 0.833 CB 1.101 7 residues pruned to eliminate duplicates Z: 38 30.116 2.090 0.572 0.656 0.919 0.703 CA 1.419 28 residues pruned to eliminate duplicates Z: 14 23.248 2.062 0.753 0.835 1.000 0.462 CB 1.336 14 residues pruned to eliminate duplicates Z: 10 8.293 1.708 0.706 0.493 0.889 0.444 CB 1.075 Z: 15 6.905 1.751 0.514 0.478 0.786 0.571 CB 0.906 15 residues pruned to eliminate duplicates Z: 16 25.973 1.957 0.717 0.898 1.000 0.933 CB 1.428 16 residues pruned to eliminate duplicates Z: 11 7.739 1.838 0.302 0.452 0.900 0.400 CB 1.193 Z: 6 10.576 1.890 0.297 0.877 1.000 1.000 CA 1.402 7 residues pruned to eliminate duplicates Z: 16 29.198 2.228 0.662 0.935 1.000 0.867 CB 1.419 16 residues pruned to eliminate duplicates Z: 10 12.154 1.819 0.365 0.659 1.000 0.889 CB 1.408 7 residues pruned to eliminate duplicates Z: 9 13.174 1.772 0.658 0.879 1.000 1.000 CA 1.150 9 residues pruned to eliminate duplicates Z: 6 7.574 1.912 0.536 0.390 1.000 0.600 N 1.296 7 residues pruned to eliminate duplicates Z: 6 2.664 1.368 0.029 0.633 0.800 0.600 CB 0.934 Z: 9 22.928 2.140 0.755 0.887 1.000 0.500 CB 1.557 9 residues pruned to eliminate duplicates Z: 9 18.491 2.119 1.002 0.902 0.875 0.750 CA 1.257 9 residues pruned to eliminate duplicates Z: 7 3.139 1.499 0.765 0.529 0.667 0.667 N 0.706 Z: 25 18.913 1.957 0.338 0.597 0.833 0.583 CB 1.613 25 residues pruned to eliminate duplicates Z: 9 2.629 1.678 0.373 0.302 0.625 0.500 CB 0.805 Z: 12 10.658 1.758 0.829 0.536 1.000 0.545 CB 0.965 12 residues pruned to eliminate duplicates Z: 11 7.573 1.738 0.620 0.380 0.800 0.600 N 1.208 10 residues pruned to eliminate duplicates Z: 12 15.768 1.959 0.358 0.881 1.000 0.818 CA 1.294 12 residues pruned to eliminate duplicates Z: 14 26.916 2.153 0.818 0.871 0.923 0.846 CB 1.507 14 residues pruned to eliminate duplicates Z: 6 5.309 1.896 -0.003 0.604 0.800 0.800 O 1.422 6 residues pruned to eliminate duplicates Z: 15 22.417 2.008 0.855 0.785 0.929 0.571 CB 1.348 15 residues pruned to eliminate duplicates Z: 14 23.874 2.093 0.731 0.817 0.923 0.769 CB 1.503 14 residues pruned to eliminate duplicates Z: 9 9.050 1.908 0.070 0.644 1.000 0.625 CB 1.371 7 residues pruned to eliminate duplicates Z: 17 31.275 2.208 0.727 0.883 1.000 0.875 CA 1.483 17 residues pruned to eliminate duplicates Z: 12 23.316 2.114 0.694 0.855 1.000 0.818 CB 1.449 12 residues pruned to eliminate duplicates Z: 14 29.326 2.113 0.883 0.856 1.000 0.846 CA 1.508 14 residues pruned to eliminate duplicates Z: 8 15.449 1.911 0.668 0.827 1.000 1.000 CB 1.381 9 residues pruned to eliminate duplicates Z: 8 9.110 1.865 0.589 0.826 0.714 0.571 CB 1.227 8 residues pruned to eliminate duplicates 6 1.912 1.638 -0.142 0.314 0.800 0.400 CB 0.935 ? Z: 12 10.228 1.736 0.661 0.466 0.909 0.636 CA 1.218 13 residues pruned to eliminate duplicates Z: 7 4.499 1.902 0.484 0.375 0.833 0.500 CB 0.893 7 residues pruned to eliminate duplicates Z: 6 6.909 1.933 0.177 0.545 1.000 0.600 CB 1.301 6 residues pruned to eliminate duplicates Z: 6 3.345 1.409 -0.076 0.851 1.000 0.400 CA 0.851 6 residues pruned to eliminate duplicates Z: 10 17.066 2.089 0.427 0.797 1.000 0.444 CA 1.471 10 residues pruned to eliminate duplicates Z: 15 26.712 2.187 0.692 0.879 0.929 0.714 CB 1.506 15 residues pruned to eliminate duplicates Z: 6 2.981 1.576 -0.088 0.654 1.000 0.800 CB 0.804 Z: 15 23.440 2.096 0.717 0.902 0.929 0.286 CB 1.337 15 residues pruned to eliminate duplicates Z: 13 15.776 2.110 0.301 0.847 0.917 0.667 CA 1.343 13 residues pruned to eliminate duplicates Z: 13 10.652 1.733 0.580 0.588 1.000 0.750 CB 1.032 10 residues pruned to eliminate duplicates Z: 21 24.888 2.032 0.649 0.654 0.950 0.750 CA 1.515 21 residues pruned to eliminate duplicates Z: 16 18.357 2.032 0.783 0.648 0.867 0.533 CB 1.314 16 residues pruned to eliminate duplicates Z: 14 18.751 1.800 1.091 0.758 1.000 0.462 CA 1.098 14 residues pruned to eliminate duplicates Z: 10 15.259 2.125 0.350 0.865 0.889 0.667 CB 1.461 10 residues pruned to eliminate duplicates Z: 11 14.811 2.005 0.389 0.908 1.000 0.900 CA 1.195 11 residues pruned to eliminate duplicates 6 0.898 1.332 0.394 0.303 0.800 0.400 N 0.337 ? Z: 11 21.272 1.929 0.654 0.898 1.000 0.800 CA 1.508 11 residues pruned to eliminate duplicates Z: 6 2.285 1.804 -0.240 0.719 0.800 0.600 CB 0.764 Z: 18 19.859 1.899 0.584 0.610 1.000 0.647 CB 1.443 18 residues pruned to eliminate duplicates Z: 8 5.479 1.741 0.547 0.326 0.714 0.571 N 1.304 8 residues pruned to eliminate duplicates Z: 10 4.083 1.552 0.490 0.514 0.778 0.667 CB 0.746 Z: 8 5.075 1.720 0.295 0.509 0.857 0.714 CB 0.996 Z: 6 2.175 1.692 -0.008 0.283 0.600 0.600 C 1.234 Z: 7 14.507 1.794 0.979 0.714 1.000 0.667 O 1.375 Z: 6 5.145 1.520 0.190 0.672 0.800 0.400 O 1.357 6 residues pruned to eliminate duplicates Z: 6 3.862 1.287 0.610 0.635 0.800 0.600 N 0.918 Z: 15 20.317 1.914 0.433 0.911 1.000 1.000 CA 1.403 15 residues pruned to eliminate duplicates Z: 11 5.140 1.730 0.451 0.299 0.700 0.500 CA 1.158 Z: 42 29.437 2.051 0.578 0.606 0.902 0.756 CA 1.424 45 residues pruned to eliminate duplicates Z: 21 15.822 1.859 0.553 0.588 0.900 0.550 CB 1.253 21 residues pruned to eliminate duplicates Z: 6 12.073 1.758 1.028 0.827 1.000 0.800 N 1.141 6 residues pruned to eliminate duplicates Z: 17 14.437 1.879 0.884 0.464 0.812 0.500 CA 1.302 17 residues pruned to eliminate duplicates Z: 11 13.659 1.993 0.689 0.559 0.900 0.600 CB 1.346 11 residues pruned to eliminate duplicates Z: 9 19.596 1.983 1.058 0.883 1.000 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 10 8.468 1.759 0.383 0.535 1.000 0.556 CB 1.121 10 residues pruned to eliminate duplicates Z: 32 46.250 2.191 0.892 0.722 1.000 0.806 CB 1.640 32 residues pruned to eliminate duplicates Z: 7 11.020 2.024 0.450 0.617 1.000 0.667 CA 1.373 7 residues pruned to eliminate duplicates Z: 14 25.067 2.109 0.847 0.880 0.923 0.692 CB 1.401 14 residues pruned to eliminate duplicates Z: 9 10.084 1.902 0.538 0.593 0.875 0.625 CA 1.274 9 residues pruned to eliminate duplicates Z: 8 2.994 1.670 0.222 0.264 0.714 0.286 CB 1.015 8 residues pruned to eliminate duplicates Z: 11 24.356 1.991 0.883 0.861 1.000 0.800 CA 1.509 11 residues pruned to eliminate duplicates Z: 16 21.312 1.982 0.530 0.875 1.000 0.733 CA 1.320 16 residues pruned to eliminate duplicates Z: 7 8.397 1.909 0.849 0.691 0.833 0.667 CB 0.978 Z: 46 34.943 2.044 0.661 0.593 0.911 0.578 CB 1.541 45 residues pruned to eliminate duplicates Z: 13 3.649 1.479 0.218 0.309 0.917 0.667 CB 0.788 Z: 22 20.500 1.935 0.456 0.700 0.857 0.762 CB 1.544 22 residues pruned to eliminate duplicates Z: 8 3.353 1.508 0.430 0.532 0.857 0.429 CB 0.664 Z: 8 6.302 1.729 0.218 0.502 0.857 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 7 2.034 1.463 0.259 0.249 0.667 0.333 C 0.903 Z: 31 29.334 2.092 0.589 0.719 0.933 0.733 CB 1.416 42 residues pruned to eliminate duplicates Z: 11 20.733 1.999 0.745 0.655 1.000 0.700 CA 1.627 11 residues pruned to eliminate duplicates Z: 10 6.556 1.820 0.382 0.435 0.889 0.444 CB 1.046 10 residues pruned to eliminate duplicates Z: 9 5.070 1.760 0.249 0.355 0.875 0.500 CA 1.090 Z: 7 6.939 1.739 0.306 0.549 0.833 0.667 O 1.427 7 residues pruned to eliminate duplicates Z: 9 2.982 1.537 0.108 0.393 0.750 0.375 CB 0.924 Z: 16 32.181 2.143 0.964 0.917 1.000 0.600 CB 1.393 16 residues pruned to eliminate duplicates Z: 13 14.646 1.721 0.603 0.845 0.917 0.833 CA 1.243 13 residues pruned to eliminate duplicates Z: 6 5.000 1.735 0.300 0.762 1.000 0.600 CB 0.786 7 1.403 1.384 0.139 0.249 0.500 0.333 N 0.970 ? Z: 16 25.011 1.944 0.702 0.867 0.933 0.800 CA 1.530 16 residues pruned to eliminate duplicates Z: 12 2.665 1.332 0.250 0.102 0.818 0.182 CB 0.980 Z: 17 26.962 2.100 0.556 0.909 1.000 0.812 CB 1.465 17 residues pruned to eliminate duplicates Z: 14 8.514 1.573 0.450 0.572 0.923 0.538 CB 1.046 14 residues pruned to eliminate duplicates Z: 34 24.699 1.869 0.576 0.576 0.939 0.697 CB 1.445 34 residues pruned to eliminate duplicates Z: 9 13.855 2.051 0.453 0.757 1.000 0.750 CB 1.308 9 residues pruned to eliminate duplicates Z: 43 35.532 2.059 0.725 0.617 0.976 0.690 CA 1.415 43 residues pruned to eliminate duplicates Z: 14 12.307 1.823 0.366 0.824 0.923 0.692 CA 1.122 14 residues pruned to eliminate duplicates Z: 9 3.853 1.812 0.433 0.581 0.875 0.625 CB 0.555 9 residues pruned to eliminate duplicates 6 1.023 1.464 -0.048 0.569 0.800 0.600 CB 0.384 ? Z: 8 5.235 1.470 0.459 0.500 1.000 0.571 CB 0.922 Z: 9 7.653 1.652 0.371 0.509 0.875 0.750 O 1.353 9 residues pruned to eliminate duplicates Z: 10 7.119 1.667 0.714 0.324 0.778 0.667 CA 1.296 10 residues pruned to eliminate duplicates Z: 22 10.994 1.713 0.565 0.421 0.810 0.333 CB 1.201 22 residues pruned to eliminate duplicates Z: 7 10.798 1.558 0.808 0.791 1.000 1.000 CB 1.212 Z: 19 14.940 1.759 0.605 0.498 0.944 0.611 CB 1.323 18 residues pruned to eliminate duplicates Z: 6 5.439 1.662 0.366 0.652 0.800 0.400 O 1.163 Z: 18 18.934 1.917 0.673 0.562 0.941 0.588 CA 1.432 14 residues pruned to eliminate duplicates Z: 12 4.391 1.473 0.337 0.389 0.727 0.273 CB 1.039 12 residues pruned to eliminate duplicates Z: 6 7.241 1.732 0.358 0.679 1.000 0.800 CB 1.168 6 residues pruned to eliminate duplicates Z: 16 22.590 1.932 0.594 0.906 1.000 1.000 CB 1.348 16 residues pruned to eliminate duplicates Z: 9 5.645 1.511 0.645 0.467 0.875 0.500 CB 0.949 6 1.473 1.245 0.247 0.196 0.800 0.600 CB 0.763 ? Z: 10 8.438 1.725 0.653 0.564 0.889 0.667 CB 1.042 9 residues pruned to eliminate duplicates Z: 21 14.658 1.922 0.451 0.551 0.850 0.600 CB 1.316 21 residues pruned to eliminate duplicates Z: 10 11.613 1.948 0.814 0.673 0.778 0.333 CB 1.200 10 residues pruned to eliminate duplicates Z: 9 5.064 1.579 0.313 0.579 0.875 0.375 CB 0.915 Z: 8 10.989 1.910 0.533 0.736 0.857 0.714 CA 1.339 8 residues pruned to eliminate duplicates Z: 26 25.262 2.060 0.589 0.500 0.920 0.800 CA 1.679 26 residues pruned to eliminate duplicates Z: 13 9.181 1.707 0.586 0.471 0.917 0.500 CA 1.100 13 residues pruned to eliminate duplicates Z: 20 11.453 1.780 0.279 0.414 0.895 0.579 CB 1.412 20 residues pruned to eliminate duplicates Z: 7 2.221 1.319 0.275 0.186 0.833 0.500 CA 0.944 Z: 14 8.125 1.630 0.431 0.597 0.846 0.615 CB 1.040 Z: 20 12.498 1.926 0.477 0.512 0.737 0.579 CA 1.352 20 residues pruned to eliminate duplicates Z: 20 8.196 1.649 0.439 0.356 0.789 0.474 CB 1.173 20 residues pruned to eliminate duplicates Z: 8 3.738 1.443 0.657 0.245 0.857 0.429 N 0.925 Using tripeptides from previous cycle as seeds Z: 50 30.870 1.994 0.481 0.584 0.939 0.714 CB 1.468 57 residues pruned to eliminate duplicates Z: 52 37.291 2.064 0.591 0.605 0.961 0.608 CA 1.498 52 residues pruned to eliminate duplicates Z: 19 13.043 1.737 0.684 0.516 0.833 0.556 CB 1.242 19 residues pruned to eliminate duplicates Z: 8 12.706 1.742 0.683 0.872 1.000 0.857 CB 1.194 Z: 16 26.618 1.953 0.752 0.894 1.000 0.600 CA 1.440 15 residues pruned to eliminate duplicates Z: 16 20.680 1.860 0.632 0.825 1.000 0.733 CB 1.327 16 residues pruned to eliminate duplicates Z: 17 23.073 1.895 0.797 0.799 1.000 0.625 CB 1.304 17 residues pruned to eliminate duplicates Z: 15 17.341 1.941 0.654 0.729 0.929 0.643 CB 1.265 15 residues pruned to eliminate duplicates Z: 22 17.412 1.779 0.645 0.655 0.857 0.667 CB 1.312 20 residues pruned to eliminate duplicates Z: 15 25.673 1.984 0.771 0.896 1.000 0.571 CB 1.399 15 residues pruned to eliminate duplicates Z: 13 22.201 2.090 0.586 0.842 1.000 0.583 CB 1.441 13 residues pruned to eliminate duplicates Z: 21 16.378 1.788 0.703 0.648 0.900 0.650 CB 1.164 21 residues pruned to eliminate duplicates Z: 15 19.272 1.900 0.639 0.757 1.000 0.786 CB 1.315 15 residues pruned to eliminate duplicates Z: 14 22.918 2.000 0.760 0.745 1.000 0.692 CB 1.450 14 residues pruned to eliminate duplicates Z: 13 27.516 2.119 0.874 0.843 1.000 0.833 CB 1.489 13 residues pruned to eliminate duplicates Z: 7 2.551 1.393 0.332 0.242 0.833 0.333 C 0.908 7 residues pruned to eliminate duplicates Z: 19 17.197 1.779 0.908 0.678 0.944 0.500 CB 1.073 19 residues pruned to eliminate duplicates Z: 7 5.255 1.596 0.225 0.660 0.833 0.833 O 1.135 7 residues pruned to eliminate duplicates Z: 6 3.842 1.465 0.403 0.386 0.800 0.400 CA 1.179 6 residues pruned to eliminate duplicates Z: 7 6.080 1.934 0.130 0.663 1.000 0.667 CB 0.977 Z: 6 3.765 1.641 0.791 0.340 1.000 0.600 CA 0.682 6 residues pruned to eliminate duplicates Z: 7 4.266 1.837 0.034 0.255 1.000 0.333 CB 1.214 7 residues pruned to eliminate duplicates Z: 33 40.342 2.189 0.652 0.728 1.000 0.844 CA 1.606 33 residues pruned to eliminate duplicates Z: 43 39.519 2.093 0.680 0.663 0.976 0.786 CB 1.528 43 residues pruned to eliminate duplicates Z: 37 28.210 2.082 0.587 0.648 0.889 0.667 CB 1.395 37 residues pruned to eliminate duplicates Z: 48 35.618 2.032 0.752 0.586 0.936 0.723 CA 1.434 48 residues pruned to eliminate duplicates Z: 43 34.574 2.016 0.718 0.587 0.952 0.714 CA 1.488 43 residues pruned to eliminate duplicates Z: 36 34.964 2.110 0.624 0.694 0.971 0.743 CA 1.487 36 residues pruned to eliminate duplicates Z: 34 33.803 2.142 0.654 0.649 0.909 0.788 CA 1.590 34 residues pruned to eliminate duplicates Z: 33 42.460 2.187 0.728 0.718 1.000 0.844 CA 1.631 33 residues pruned to eliminate duplicates Z: 33 31.475 2.162 0.474 0.632 0.969 0.781 CA 1.592 33 residues pruned to eliminate duplicates Z: 42 36.319 2.134 0.661 0.588 0.951 0.732 CA 1.547 42 residues pruned to eliminate duplicates Z: 17 28.957 2.199 0.712 0.895 0.938 0.938 CA 1.470 17 residues pruned to eliminate duplicates Z: 52 37.412 2.034 0.642 0.638 0.961 0.784 CA 1.435 52 residues pruned to eliminate duplicates Z: 34 31.188 2.147 0.571 0.595 0.909 0.697 CA 1.618 34 residues pruned to eliminate duplicates Z: 34 38.075 2.163 0.670 0.665 0.970 0.818 CA 1.624 34 residues pruned to eliminate duplicates Z: 34 37.840 2.160 0.702 0.653 0.939 0.667 CA 1.655 34 residues pruned to eliminate duplicates Z: 43 38.129 2.057 0.769 0.650 0.929 0.667 CB 1.514 43 residues pruned to eliminate duplicates Z: 42 37.012 2.104 0.675 0.623 0.951 0.634 CB 1.536 42 residues pruned to eliminate duplicates Z: 50 32.334 2.026 0.736 0.530 0.918 0.653 CA 1.388 50 residues pruned to eliminate duplicates Z: 34 39.897 2.166 0.752 0.698 0.939 0.788 CA 1.626 34 residues pruned to eliminate duplicates Z: 42 36.597 2.088 0.726 0.657 0.951 0.634 CB 1.441 42 residues pruned to eliminate duplicates Z: 43 41.602 2.084 0.798 0.658 0.952 0.690 CB 1.553 43 residues pruned to eliminate duplicates Z: 34 40.592 2.154 0.841 0.635 0.970 0.576 CB 1.619 34 residues pruned to eliminate duplicates Z: 29 34.606 2.113 0.842 0.629 0.964 0.643 CB 1.544 29 residues pruned to eliminate duplicates Z: 33 40.583 2.176 0.723 0.662 1.000 0.719 CA 1.646 33 residues pruned to eliminate duplicates Z: 38 37.604 2.085 0.757 0.619 0.973 0.622 CA 1.550 38 residues pruned to eliminate duplicates Z: 33 35.513 2.154 0.731 0.597 0.969 0.750 CA 1.584 33 residues pruned to eliminate duplicates Z: 32 37.281 2.205 0.634 0.667 0.968 0.677 CB 1.645 32 residues pruned to eliminate duplicates Z: 33 36.431 2.178 0.594 0.695 0.938 0.750 CA 1.654 33 residues pruned to eliminate duplicates Z: 33 21.795 1.974 0.594 0.531 0.812 0.562 CA 1.462 33 residues pruned to eliminate duplicates Z: 59 43.027 2.105 0.709 0.618 0.897 0.586 CA 1.567 59 residues pruned to eliminate duplicates Z: 18 22.714 2.030 0.739 0.685 0.882 0.765 CA 1.493 18 residues pruned to eliminate duplicates Z: 22 22.628 1.932 0.654 0.608 0.952 0.619 CB 1.464 22 residues pruned to eliminate duplicates Z: 19 28.782 2.123 0.778 0.703 0.889 0.722 CB 1.680 19 residues pruned to eliminate duplicates Z: 31 30.371 1.926 0.812 0.662 0.967 0.833 CB 1.415 29 residues pruned to eliminate duplicates Z: 13 28.816 2.169 0.865 0.877 1.000 0.750 CB 1.493 13 residues pruned to eliminate duplicates Z: 18 27.062 2.138 0.791 0.683 0.941 0.588 CA 1.540 18 residues pruned to eliminate duplicates Z: 19 27.833 2.131 0.787 0.663 0.944 0.556 CA 1.568 19 residues pruned to eliminate duplicates Z: 20 23.604 1.982 0.842 0.571 0.895 0.632 CA 1.548 20 residues pruned to eliminate duplicates Z: 20 25.575 2.057 0.680 0.616 0.947 0.579 CA 1.606 20 residues pruned to eliminate duplicates Z: 20 26.437 1.983 0.831 0.619 0.895 0.789 CA 1.668 20 residues pruned to eliminate duplicates Z: 21 25.191 2.058 0.746 0.608 0.950 0.550 CB 1.490 21 residues pruned to eliminate duplicates Z: 18 23.360 2.084 0.659 0.689 0.941 0.647 CA 1.464 18 residues pruned to eliminate duplicates Z: 17 31.223 2.200 0.793 0.712 1.000 0.750 CA 1.632 17 residues pruned to eliminate duplicates Z: 28 18.077 1.908 0.668 0.518 0.815 0.519 CB 1.318 28 residues pruned to eliminate duplicates Z: 21 24.056 2.056 0.434 0.692 0.950 0.750 CB 1.611 21 residues pruned to eliminate duplicates Z: 6 3.635 1.518 0.568 0.262 0.800 0.400 CA 1.121 6 residues pruned to eliminate duplicates Z: 44 17.726 1.896 0.354 0.438 0.791 0.442 CB 1.419 44 residues pruned to eliminate duplicates Z: 26 16.309 1.933 0.336 0.600 0.880 0.600 CB 1.305 26 residues pruned to eliminate duplicates Z: 24 19.299 2.022 0.232 0.622 0.913 0.565 CB 1.576 24 residues pruned to eliminate duplicates Z: 29 16.505 1.869 0.380 0.505 0.821 0.500 CB 1.465 29 residues pruned to eliminate duplicates Z: 27 16.311 1.952 0.409 0.514 0.808 0.500 CB 1.420 27 residues pruned to eliminate duplicates Z: 22 19.483 1.973 0.355 0.611 0.952 0.714 CB 1.503 22 residues pruned to eliminate duplicates Z: 24 21.658 2.040 0.436 0.635 0.870 0.696 CB 1.562 24 residues pruned to eliminate duplicates Z: 25 22.738 1.902 0.547 0.673 0.917 0.625 CB 1.467 25 residues pruned to eliminate duplicates Z: 21 21.559 2.012 0.509 0.616 0.900 0.750 CB 1.581 21 residues pruned to eliminate duplicates Z: 24 14.452 1.972 0.277 0.488 0.783 0.522 CB 1.547 24 residues pruned to eliminate duplicates Z: 46 23.226 1.951 0.327 0.587 0.844 0.600 CB 1.457 46 residues pruned to eliminate duplicates Z: 24 14.148 1.989 0.273 0.564 0.783 0.565 CB 1.400 24 residues pruned to eliminate duplicates Z: 44 25.365 1.960 0.540 0.505 0.837 0.488 CB 1.522 44 residues pruned to eliminate duplicates Z: 26 22.130 1.964 0.444 0.637 0.880 0.760 CB 1.558 26 residues pruned to eliminate duplicates Z: 13 17.278 2.003 0.519 0.709 0.833 0.667 N 1.626 13 residues pruned to eliminate duplicates Z: 26 22.410 1.962 0.477 0.657 0.880 0.760 CB 1.520 26 residues pruned to eliminate duplicates Z: 27 21.246 1.962 0.534 0.589 0.885 0.577 CB 1.437 27 residues pruned to eliminate duplicates Z: 21 10.212 1.982 0.164 0.503 0.800 0.450 CA 1.234 21 residues pruned to eliminate duplicates Z: 36 21.817 1.952 0.431 0.575 0.829 0.600 CA 1.482 36 residues pruned to eliminate duplicates Z: 12 11.747 2.033 0.460 0.648 0.909 0.636 CA 1.143 12 residues pruned to eliminate duplicates Z: 41 17.073 1.894 0.355 0.454 0.850 0.575 CB 1.297 41 residues pruned to eliminate duplicates Z: 17 10.719 1.989 0.217 0.531 0.812 0.500 CA 1.322 17 residues pruned to eliminate duplicates Z: 38 18.990 1.898 0.266 0.559 0.892 0.757 CA 1.375 38 residues pruned to eliminate duplicates Z: 37 23.689 1.940 0.475 0.605 0.861 0.556 CB 1.450 37 residues pruned to eliminate duplicates Z: 22 15.422 1.926 0.501 0.527 0.857 0.571 CA 1.323 22 residues pruned to eliminate duplicates Z: 10 11.429 2.026 0.669 0.795 0.889 0.778 CA 0.979 10 residues pruned to eliminate duplicates Z: 27 14.617 1.901 0.499 0.430 0.846 0.500 CB 1.278 27 residues pruned to eliminate duplicates Z: 46 25.638 1.968 0.376 0.561 0.889 0.556 CB 1.497 46 residues pruned to eliminate duplicates Z: 24 17.375 1.883 0.599 0.513 0.870 0.478 CB 1.366 24 residues pruned to eliminate duplicates Z: 17 20.104 2.003 0.796 0.667 0.875 0.438 CB 1.369 17 residues pruned to eliminate duplicates Z: 13 5.950 1.761 0.149 0.290 0.750 0.167 CB 1.433 13 residues pruned to eliminate duplicates Z: 20 11.319 1.842 0.366 0.446 0.789 0.526 CB 1.382 20 residues pruned to eliminate duplicates Z: 25 16.724 1.941 0.521 0.541 0.833 0.458 CB 1.333 25 residues pruned to eliminate duplicates Z: 22 14.780 1.939 0.603 0.494 0.810 0.429 CB 1.289 22 residues pruned to eliminate duplicates Z: 12 5.711 1.758 0.203 0.282 0.727 0.182 CB 1.432 12 residues pruned to eliminate duplicates Z: 14 18.688 1.888 0.699 0.712 0.923 0.769 CA 1.445 14 residues pruned to eliminate duplicates Z: 12 16.533 1.965 0.229 0.884 1.000 1.000 CA 1.492 12 residues pruned to eliminate duplicates Z: 18 14.551 1.697 0.628 0.605 0.882 0.588 CA 1.310 18 residues pruned to eliminate duplicates Z: 14 17.848 1.796 0.771 0.738 0.923 0.538 CB 1.362 14 residues pruned to eliminate duplicates Z: 13 14.339 1.829 0.790 0.730 0.833 0.583 CB 1.233 13 residues pruned to eliminate duplicates Z: 12 15.262 1.889 0.813 0.701 0.818 0.636 CA 1.367 12 residues pruned to eliminate duplicates Z: 16 21.389 1.806 0.849 0.696 0.933 0.667 CA 1.483 16 residues pruned to eliminate duplicates Z: 12 17.669 1.822 0.991 0.776 0.909 0.636 CA 1.266 12 residues pruned to eliminate duplicates Z: 12 21.234 1.878 1.050 0.814 0.909 0.636 CA 1.392 12 residues pruned to eliminate duplicates Z: 13 18.147 1.896 0.607 0.737 1.000 0.667 CA 1.390 13 residues pruned to eliminate duplicates Z: 14 20.262 1.865 0.743 0.774 1.000 0.615 CB 1.357 15 residues pruned to eliminate duplicates Z: 6 4.930 1.728 0.249 0.635 1.000 0.600 CB 0.900 Z: 7 9.181 1.965 0.732 0.466 1.000 0.333 CA 1.141 6 residues pruned to eliminate duplicates Z: 8 10.648 1.880 1.005 0.422 1.000 0.429 CA 1.158 7 residues pruned to eliminate duplicates Z: 6 9.231 1.997 1.095 0.320 0.800 0.600 CA 1.504 14 residues pruned to eliminate duplicates Z: 18 19.656 1.960 0.595 0.544 0.941 0.588 CB 1.551 18 residues pruned to eliminate duplicates Z: 16 11.506 1.985 0.349 0.466 0.800 0.467 CA 1.434 16 residues pruned to eliminate duplicates Z: 23 23.976 2.036 0.725 0.558 0.909 0.500 CA 1.514 23 residues pruned to eliminate duplicates Z: 15 19.360 1.999 0.672 0.608 0.929 0.643 CB 1.505 15 residues pruned to eliminate duplicates Z: 15 20.588 1.944 0.713 0.630 0.929 0.714 CA 1.575 15 residues pruned to eliminate duplicates Z: 8 4.800 1.734 0.322 0.406 0.714 0.286 CB 1.222 8 residues pruned to eliminate duplicates Z: 15 21.609 1.924 0.663 0.671 1.000 0.714 CB 1.541 15 residues pruned to eliminate duplicates Z: 19 18.598 1.981 0.530 0.526 0.944 0.500 CA 1.493 19 residues pruned to eliminate duplicates Z: 18 17.513 1.940 0.662 0.542 0.882 0.471 CB 1.432 18 residues pruned to eliminate duplicates Z: 14 10.489 1.916 0.857 0.417 0.615 0.538 CA 1.450 14 residues pruned to eliminate duplicates Z: 13 17.600 2.085 0.623 0.614 0.833 0.667 CA 1.617 13 residues pruned to eliminate duplicates Z: 15 20.928 2.005 0.762 0.618 0.929 0.643 CA 1.525 15 residues pruned to eliminate duplicates Z: 7 23.603 2.187 1.024 0.740 1.000 0.833 CA 1.754 7 residues pruned to eliminate duplicates Z: 15 12.241 1.773 0.674 0.529 0.929 0.643 CB 1.153 15 residues pruned to eliminate duplicates Z: 10 6.082 1.640 0.121 0.366 0.889 0.556 CB 1.432 10 residues pruned to eliminate duplicates Z: 20 19.529 2.164 0.552 0.603 0.842 0.474 CA 1.437 20 residues pruned to eliminate duplicates Z: 22 16.091 2.037 0.414 0.570 0.905 0.619 CA 1.259 22 residues pruned to eliminate duplicates Z: 18 24.940 2.239 0.739 0.598 0.941 0.588 CA 1.504 18 residues pruned to eliminate duplicates Z: 19 18.385 2.154 0.461 0.615 0.889 0.556 CA 1.390 19 residues pruned to eliminate duplicates Z: 21 22.656 2.121 0.607 0.579 0.950 0.450 CA 1.450 21 residues pruned to eliminate duplicates Z: 13 22.113 2.185 0.578 0.831 0.917 0.667 CA 1.518 13 residues pruned to eliminate duplicates Z: 21 20.862 2.114 0.599 0.572 0.900 0.550 CA 1.430 21 residues pruned to eliminate duplicates Z: 19 24.206 2.212 0.548 0.680 0.944 0.500 CA 1.495 19 residues pruned to eliminate duplicates Z: 20 25.697 2.132 0.877 0.617 0.895 0.421 CA 1.474 20 residues pruned to eliminate duplicates Z: 13 23.658 2.185 0.747 0.882 1.000 0.750 CA 1.294 13 residues pruned to eliminate duplicates Z: 12 27.515 2.274 0.889 0.893 1.000 0.636 CA 1.386 13 residues pruned to eliminate duplicates Z: 12 27.921 2.272 0.769 0.916 1.000 0.818 CA 1.479 12 residues pruned to eliminate duplicates Z: 11 18.197 2.061 0.707 0.801 0.900 0.700 CA 1.397 11 residues pruned to eliminate duplicates Z: 15 29.351 2.271 0.717 0.760 1.000 0.429 CA 1.596 14 residues pruned to eliminate duplicates Z: 13 25.089 2.195 0.853 0.877 1.000 0.583 CA 1.293 13 residues pruned to eliminate duplicates Z: 6 6.249 1.614 0.460 0.431 1.000 0.600 CA 1.273 Z: 15 30.798 2.164 0.765 0.862 1.000 0.786 CB 1.582 15 residues pruned to eliminate duplicates Z: 31 29.345 2.106 0.522 0.707 1.000 0.733 CB 1.385 31 residues pruned to eliminate duplicates Z: 17 21.104 1.997 0.532 0.833 1.000 0.875 CA 1.293 17 residues pruned to eliminate duplicates Z: 24 24.920 2.123 0.498 0.668 1.000 0.783 CA 1.398 24 residues pruned to eliminate duplicates Z: 29 28.793 2.110 0.571 0.702 0.964 0.714 CB 1.417 29 residues pruned to eliminate duplicates Z: 16 26.223 2.117 0.594 0.890 1.000 0.800 CB 1.444 16 residues pruned to eliminate duplicates Z: 31 28.594 2.092 0.664 0.697 0.900 0.733 CB 1.391 31 residues pruned to eliminate duplicates Z: 30 30.370 2.142 0.571 0.700 0.931 0.552 CB 1.501 30 residues pruned to eliminate duplicates Z: 31 28.193 2.043 0.644 0.681 0.967 0.567 CB 1.343 31 residues pruned to eliminate duplicates Z: 25 25.777 2.074 0.584 0.687 0.958 0.667 CB 1.408 25 residues pruned to eliminate duplicates Z: 31 28.852 2.076 0.650 0.675 0.967 0.567 CB 1.354 31 residues pruned to eliminate duplicates Z: 29 31.895 2.155 0.655 0.686 1.000 0.607 CB 1.425 29 residues pruned to eliminate duplicates Z: 16 31.139 2.110 0.957 0.890 1.000 0.733 CA 1.401 16 residues pruned to eliminate duplicates Z: 27 27.286 2.102 0.645 0.654 0.962 0.654 CB 1.394 27 residues pruned to eliminate duplicates Z: 28 28.185 2.129 0.574 0.696 0.926 0.741 CA 1.461 28 residues pruned to eliminate duplicates Z: 30 28.551 2.108 0.472 0.713 1.000 0.621 CB 1.408 30 residues pruned to eliminate duplicates Z: 32 25.924 2.044 0.542 0.656 1.000 0.677 CB 1.278 32 residues pruned to eliminate duplicates Z: 32 27.554 2.075 0.607 0.700 0.968 0.645 CB 1.278 32 residues pruned to eliminate duplicates Z: 30 31.829 2.144 0.619 0.703 1.000 0.586 CB 1.416 30 residues pruned to eliminate duplicates Z: 32 28.189 2.038 0.750 0.689 0.968 0.581 CB 1.234 32 residues pruned to eliminate duplicates Z: 32 30.492 2.057 0.655 0.724 0.968 0.677 CB 1.358 32 residues pruned to eliminate duplicates Z: 31 31.424 2.103 0.626 0.739 0.933 0.700 CB 1.451 31 residues pruned to eliminate duplicates Z: 32 26.938 2.063 0.555 0.665 0.968 0.742 CB 1.337 30 residues pruned to eliminate duplicates Z: 9 12.037 1.786 0.455 0.910 1.000 1.000 CA 1.162 9 residues pruned to eliminate duplicates Z: 9 11.013 2.041 0.305 0.712 0.875 0.750 CB 1.378 9 residues pruned to eliminate duplicates Z: 35 25.659 1.978 0.634 0.633 0.971 0.500 CB 1.238 35 residues pruned to eliminate duplicates Z: 9 15.283 1.840 0.779 0.869 1.000 0.875 CA 1.206 9 residues pruned to eliminate duplicates Z: 7 14.728 1.844 0.947 0.879 1.000 0.833 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 4.705 1.684 0.154 0.445 1.000 0.600 CA 1.145 6 residues pruned to eliminate duplicates Z: 6 7.875 1.709 0.943 0.416 1.000 0.800 CA 1.158 6 residues pruned to eliminate duplicates Z: 12 9.742 1.887 0.433 0.483 0.818 0.636 CB 1.351 12 residues pruned to eliminate duplicates Z: 31 27.800 1.993 0.614 0.558 0.967 0.667 CB 1.543 31 residues pruned to eliminate duplicates Z: 29 28.411 2.075 0.579 0.557 0.964 0.679 CA 1.608 29 residues pruned to eliminate duplicates Z: 14 12.266 1.941 0.739 0.399 0.846 0.769 CA 1.325 14 residues pruned to eliminate duplicates Z: 6 4.400 1.499 0.331 0.445 1.000 0.600 CA 1.044 6 residues pruned to eliminate duplicates Z: 30 27.979 2.078 0.600 0.542 0.931 0.724 CA 1.611 30 residues pruned to eliminate duplicates Z: 28 30.826 2.070 0.765 0.584 0.926 0.778 CA 1.619 28 residues pruned to eliminate duplicates Z: 7 4.422 1.581 0.804 0.348 0.833 0.500 CA 0.896 7 residues pruned to eliminate duplicates Z: 30 26.270 2.024 0.609 0.588 0.897 0.759 CA 1.536 30 residues pruned to eliminate duplicates Z: 22 23.091 2.034 0.737 0.677 0.857 0.762 CB 1.414 22 residues pruned to eliminate duplicates Z: 28 29.654 2.067 0.581 0.636 0.963 0.778 CA 1.597 28 residues pruned to eliminate duplicates Z: 19 28.772 2.139 0.631 0.739 0.944 0.722 CB 1.661 19 residues pruned to eliminate duplicates Z: 29 32.956 2.084 0.763 0.617 0.929 0.679 CB 1.634 29 residues pruned to eliminate duplicates Z: 29 29.554 2.088 0.603 0.588 0.929 0.750 CB 1.651 29 residues pruned to eliminate duplicates Z: 30 30.879 2.032 0.654 0.606 0.966 0.759 CA 1.597 30 residues pruned to eliminate duplicates Z: 19 30.308 2.181 0.603 0.738 0.944 0.778 CB 1.747 19 residues pruned to eliminate duplicates Z: 29 29.068 2.040 0.634 0.608 0.929 0.821 CA 1.602 29 residues pruned to eliminate duplicates Z: 18 35.577 2.247 0.649 0.791 1.000 0.882 CB 1.804 18 residues pruned to eliminate duplicates Z: 20 27.913 2.122 0.606 0.730 0.947 0.789 CB 1.612 20 residues pruned to eliminate duplicates Z: 19 33.388 2.178 0.616 0.772 1.000 0.778 CB 1.758 19 residues pruned to eliminate duplicates Z: 30 27.327 2.039 0.611 0.563 0.897 0.759 CB 1.621 30 residues pruned to eliminate duplicates Z: 19 29.449 2.120 0.763 0.714 0.944 0.611 CB 1.620 19 residues pruned to eliminate duplicates Z: 48 34.086 1.973 0.683 0.583 0.936 0.638 CB 1.477 47 residues pruned to eliminate duplicates Z: 10 21.779 1.936 0.743 0.891 1.000 0.667 CB 1.546 10 residues pruned to eliminate duplicates Z: 21 13.429 1.855 0.385 0.609 0.800 0.650 CB 1.318 17 residues pruned to eliminate duplicates Z: 11 11.212 2.028 0.129 0.765 0.800 0.700 CA 1.531 11 residues pruned to eliminate duplicates Z: 23 12.885 1.831 0.391 0.541 0.818 0.545 CB 1.267 23 residues pruned to eliminate duplicates Z: 12 12.398 2.138 -0.020 0.731 0.909 0.727 CA 1.595 12 residues pruned to eliminate duplicates Z: 15 14.617 1.985 0.229 0.637 0.929 0.714 CB 1.516 15 residues pruned to eliminate duplicates Z: 15 11.736 1.994 0.127 0.637 0.857 0.714 CB 1.433 15 residues pruned to eliminate duplicates Z: 19 16.352 1.983 0.627 0.563 0.778 0.500 CB 1.445 19 residues pruned to eliminate duplicates Z: 17 14.622 1.915 0.575 0.544 0.875 0.562 CB 1.327 17 residues pruned to eliminate duplicates Z: 16 18.163 1.918 0.768 0.642 0.933 0.467 CB 1.297 16 residues pruned to eliminate duplicates Z: 12 22.361 1.953 1.009 0.916 1.000 0.727 CB 1.213 12 residues pruned to eliminate duplicates Z: 15 18.224 1.913 0.710 0.721 0.857 0.571 CA 1.422 15 residues pruned to eliminate duplicates Z: 60 34.059 2.027 0.602 0.577 0.898 0.610 CB 1.412 60 residues pruned to eliminate duplicates Z: 20 12.822 1.946 0.501 0.544 0.842 0.421 CB 1.145 20 residues pruned to eliminate duplicates Z: 15 18.203 1.957 0.782 0.623 0.857 0.571 CB 1.448 15 residues pruned to eliminate duplicates Z: 15 17.408 1.989 0.476 0.694 0.929 0.643 CB 1.430 15 residues pruned to eliminate duplicates Z: 32 20.275 1.962 0.373 0.545 0.871 0.710 CB 1.485 34 residues pruned to eliminate duplicates Z: 11 10.919 1.859 0.623 0.580 0.800 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 27 24.161 1.987 0.664 0.552 0.923 0.577 CB 1.476 27 residues pruned to eliminate duplicates Z: 15 14.607 1.814 0.662 0.521 1.000 0.643 CB 1.269 15 residues pruned to eliminate duplicates Z: 15 11.789 1.814 0.616 0.440 0.857 0.357 CA 1.334 15 residues pruned to eliminate duplicates Z: 13 15.714 1.918 0.633 0.540 1.000 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 15 14.242 1.889 0.448 0.533 1.000 0.571 CA 1.347 18 residues pruned to eliminate duplicates Z: 8 11.397 1.863 0.688 0.732 0.857 0.714 CB 1.297 8 residues pruned to eliminate duplicates Z: 14 11.961 1.874 0.656 0.490 0.846 0.462 CA 1.276 14 residues pruned to eliminate duplicates Z: 27 26.280 2.002 0.563 0.615 0.962 0.654 CB 1.537 27 residues pruned to eliminate duplicates Z: 13 12.232 1.926 0.623 0.523 0.833 0.667 CA 1.325 13 residues pruned to eliminate duplicates Z: 16 10.998 1.804 0.809 0.384 0.800 0.467 CA 1.230 16 residues pruned to eliminate duplicates 328 residues left after pruning, divided into chains as follows: A: 6 B: 17 C: 7 D: 8 E: 18 F: 7 G: 52 H: 12 I: 73 J: 21 K: 33 L: 10 M: 64 CC for partial structure against native data = 30.46 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.467, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2397 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 522 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 27.851 2.204 0.627 0.908 1.000 0.875 CB 1.379 B: 17 28.999 2.213 0.692 0.942 1.000 0.938 CB 1.342 17 residues pruned to eliminate duplicates C: 17 26.565 2.213 0.578 0.890 0.938 0.938 CB 1.460 17 residues pruned to eliminate duplicates D: 17 30.094 2.229 0.766 0.885 1.000 0.812 CB 1.380 17 residues pruned to eliminate duplicates E: 10 11.721 1.837 0.412 0.737 0.889 0.556 CB 1.370 F: 17 23.681 2.188 0.469 0.903 0.938 0.875 CB 1.400 17 residues pruned to eliminate duplicates G: 13 30.699 2.194 0.803 0.899 1.000 0.667 CB 1.602 H: 14 27.465 2.103 0.731 0.888 1.000 0.846 CA 1.507 14 residues pruned to eliminate duplicates I: 13 18.950 2.125 0.241 0.884 1.000 1.000 CA 1.499 13 residues pruned to eliminate duplicates J: 10 22.391 2.257 0.315 0.879 1.000 0.778 CA 1.823 K: 11 26.172 2.115 0.726 0.923 1.000 0.800 CB 1.593 L: 9 13.898 1.833 0.305 0.858 1.000 0.875 CA 1.513 M: 8 13.773 2.009 0.905 0.723 0.857 0.571 CB 1.298 8 residues pruned to eliminate duplicates N: 10 26.957 2.255 0.512 0.895 1.000 0.667 CA 1.890 10 residues pruned to eliminate duplicates O: 10 30.013 2.198 0.778 0.920 1.000 0.889 CA 1.803 10 residues pruned to eliminate duplicates P: 12 14.472 2.202 0.235 0.899 0.909 0.545 CA 1.262 Q: 11 23.338 2.114 0.549 0.910 1.000 0.900 CB 1.599 11 residues pruned to eliminate duplicates R: 11 20.374 2.216 0.482 0.892 0.900 0.800 CA 1.567 12 residues pruned to eliminate duplicates S: 12 12.901 2.163 0.023 0.833 0.909 0.909 CA 1.450 12 residues pruned to eliminate duplicates T: 43 33.181 2.037 0.607 0.586 0.929 0.619 CB 1.551 26 residues pruned to eliminate duplicates U: 17 22.402 2.183 0.268 0.914 1.000 0.875 CB 1.431 17 residues pruned to eliminate duplicates V: 14 21.553 1.995 0.493 0.909 1.000 0.692 CB 1.425 W: 11 22.487 2.163 0.375 0.924 1.000 0.900 CB 1.680 11 residues pruned to eliminate duplicates X: 17 21.226 2.210 0.399 0.857 0.875 0.688 CB 1.445 17 residues pruned to eliminate duplicates Y: 10 23.412 2.219 0.582 0.884 1.000 0.889 CA 1.607 Z: 14 20.605 2.052 0.620 0.633 0.923 0.692 CB 1.644 Z: 8 7.758 1.821 0.326 0.387 1.000 0.714 N 1.370 Z: 8 10.414 1.715 0.470 0.643 1.000 0.857 O 1.365 8 residues pruned to eliminate duplicates Z: 10 16.087 2.174 0.315 0.902 0.889 0.778 CA 1.505 10 residues pruned to eliminate duplicates Z: 9 18.973 2.309 0.561 0.867 0.875 0.750 CA 1.556 9 residues pruned to eliminate duplicates Z: 15 22.428 1.977 0.612 0.670 1.000 0.643 CB 1.607 14 residues pruned to eliminate duplicates Z: 10 6.345 1.708 0.262 0.463 0.778 0.333 CB 1.310 Z: 19 24.843 2.109 0.730 0.704 0.889 0.556 CB 1.499 11 residues pruned to eliminate duplicates Z: 6 2.279 1.695 0.359 0.448 0.600 0.400 CB 0.778 6 residues pruned to eliminate duplicates Z: 8 12.124 1.967 0.329 0.872 0.857 0.571 CB 1.491 8 residues pruned to eliminate duplicates Z: 15 27.698 2.018 0.852 0.872 1.000 0.643 CB 1.443 14 residues pruned to eliminate duplicates Z: 49 35.373 2.051 0.572 0.593 0.917 0.729 CB 1.581 28 residues pruned to eliminate duplicates Z: 13 19.750 1.898 0.716 0.820 1.000 0.750 CB 1.327 Z: 14 22.840 2.057 0.712 0.806 0.923 0.538 CB 1.492 14 residues pruned to eliminate duplicates Z: 9 12.427 1.814 0.341 0.887 1.000 0.875 CA 1.302 Z: 9 18.233 2.284 0.226 0.898 1.000 0.875 CA 1.647 9 residues pruned to eliminate duplicates Z: 15 25.149 2.005 0.638 0.902 1.000 1.000 CB 1.459 15 residues pruned to eliminate duplicates Z: 9 14.673 2.031 0.507 0.765 0.875 0.750 N 1.532 9 residues pruned to eliminate duplicates Z: 14 26.491 2.157 0.577 0.872 1.000 0.846 CB 1.574 14 residues pruned to eliminate duplicates Z: 13 19.807 1.889 0.701 0.861 1.000 0.833 N 1.308 11 residues pruned to eliminate duplicates Z: 11 18.233 2.016 0.352 0.828 1.000 0.500 CA 1.594 11 residues pruned to eliminate duplicates Z: 28 22.156 1.923 0.569 0.524 0.926 0.667 CB 1.490 28 residues pruned to eliminate duplicates Z: 30 31.549 2.152 0.617 0.561 0.931 0.759 CA 1.703 30 residues pruned to eliminate duplicates Z: 17 28.243 2.226 0.709 0.861 0.938 0.812 CB 1.454 17 residues pruned to eliminate duplicates Z: 12 18.639 1.996 0.783 0.810 1.000 0.545 CB 1.206 12 residues pruned to eliminate duplicates Z: 6 4.255 1.750 0.836 0.295 0.600 0.400 CA 1.241 Z: 12 5.474 1.631 0.262 0.412 0.818 0.455 CB 1.074 Z: 12 17.576 2.039 0.281 0.893 1.000 0.727 CA 1.456 12 residues pruned to eliminate duplicates Z: 50 30.118 2.047 0.619 0.491 0.878 0.612 CA 1.494 42 residues pruned to eliminate duplicates Z: 16 30.741 2.272 0.520 0.909 1.000 1.000 CB 1.632 16 residues pruned to eliminate duplicates Z: 13 20.887 2.175 0.559 0.863 0.917 0.750 CA 1.423 12 residues pruned to eliminate duplicates Z: 8 16.388 2.002 0.509 0.886 1.000 0.857 CB 1.478 8 residues pruned to eliminate duplicates Z: 11 23.368 2.164 0.531 0.809 1.000 0.800 CB 1.704 11 residues pruned to eliminate duplicates Z: 16 19.981 1.887 0.455 0.891 1.000 0.933 CB 1.351 16 residues pruned to eliminate duplicates Z: 12 11.275 1.869 0.664 0.668 0.909 0.727 CB 1.029 Z: 39 28.998 2.028 0.611 0.565 0.921 0.579 CB 1.467 39 residues pruned to eliminate duplicates Z: 7 8.345 1.721 0.382 0.818 0.833 0.667 O 1.303 Z: 7 5.657 1.664 0.724 0.475 0.667 0.500 O 1.238 Z: 14 27.468 2.090 0.812 0.866 1.000 0.923 CB 1.473 14 residues pruned to eliminate duplicates Z: 13 28.357 2.227 0.794 0.893 0.917 0.833 CA 1.604 13 residues pruned to eliminate duplicates Z: 17 31.443 2.209 0.910 0.856 0.938 0.812 CB 1.465 17 residues pruned to eliminate duplicates Z: 12 18.252 2.159 0.474 0.869 1.000 0.909 CA 1.263 11 residues pruned to eliminate duplicates Z: 13 19.319 1.984 0.507 0.836 1.000 0.833 CA 1.397 13 residues pruned to eliminate duplicates Z: 17 26.102 2.159 0.655 0.915 0.938 0.812 CB 1.377 17 residues pruned to eliminate duplicates Z: 15 19.440 1.996 0.497 0.844 1.000 0.714 CB 1.293 Z: 9 9.999 1.842 0.349 0.899 1.000 0.875 CB 1.017 Z: 14 28.135 2.118 0.858 0.858 1.000 0.692 CB 1.460 15 residues pruned to eliminate duplicates Z: 20 14.468 1.893 0.557 0.466 0.842 0.632 CB 1.384 20 residues pruned to eliminate duplicates Z: 12 21.193 2.081 0.673 0.746 0.909 0.636 CB 1.620 12 residues pruned to eliminate duplicates Z: 10 13.313 2.209 0.155 0.916 1.000 1.000 CA 1.228 10 residues pruned to eliminate duplicates Z: 14 5.691 1.749 0.178 0.553 0.923 0.615 CB 0.788 Z: 18 11.836 1.774 0.491 0.449 0.941 0.471 CA 1.216 13 residues pruned to eliminate duplicates Z: 22 9.871 1.824 0.294 0.313 0.857 0.524 N 1.310 Z: 16 20.789 1.981 0.554 0.851 0.933 0.667 CA 1.383 15 residues pruned to eliminate duplicates Z: 13 26.782 2.192 0.733 0.888 1.000 0.750 CB 1.465 13 residues pruned to eliminate duplicates Z: 7 17.041 2.020 0.752 0.814 1.000 0.667 CA 1.496 7 residues pruned to eliminate duplicates Z: 11 24.545 2.065 0.869 0.893 1.000 0.700 CB 1.444 12 residues pruned to eliminate duplicates Z: 17 23.886 2.085 0.794 0.879 0.938 0.750 CB 1.235 17 residues pruned to eliminate duplicates Z: 12 15.205 1.904 1.027 0.799 0.909 0.636 CA 1.006 12 residues pruned to eliminate duplicates Z: 7 14.093 1.865 0.866 0.870 1.000 0.667 CB 1.206 7 residues pruned to eliminate duplicates Z: 17 22.767 2.191 0.477 0.899 0.938 0.750 CB 1.342 17 residues pruned to eliminate duplicates Z: 19 21.804 1.977 0.867 0.433 0.944 0.611 CB 1.579 12 residues pruned to eliminate duplicates Z: 8 18.853 2.129 0.939 0.650 0.857 0.571 N 1.751 8 residues pruned to eliminate duplicates Z: 53 28.394 1.978 0.511 0.578 0.865 0.500 CB 1.413 51 residues pruned to eliminate duplicates Z: 7 13.804 2.094 0.378 0.839 1.000 1.000 CA 1.458 7 residues pruned to eliminate duplicates Z: 12 15.220 1.818 1.020 0.807 0.727 0.364 CB 1.315 12 residues pruned to eliminate duplicates Z: 51 33.128 1.985 0.574 0.531 0.940 0.620 CB 1.547 44 residues pruned to eliminate duplicates Z: 11 4.549 1.823 0.216 0.356 0.600 0.300 CB 1.263 Z: 14 23.047 2.105 0.367 0.904 1.000 0.923 CA 1.583 14 residues pruned to eliminate duplicates Z: 14 21.826 2.050 0.788 0.803 0.923 0.615 CA 1.373 14 residues pruned to eliminate duplicates Z: 21 26.546 2.015 0.655 0.673 1.000 0.650 CA 1.517 16 residues pruned to eliminate duplicates Z: 41 31.294 1.984 0.573 0.560 0.925 0.625 CA 1.618 42 residues pruned to eliminate duplicates Z: 6 5.288 1.833 -0.108 0.572 1.000 0.800 CA 1.349 Z: 15 13.957 1.966 0.452 0.464 0.929 0.643 CA 1.459 15 residues pruned to eliminate duplicates Z: 13 11.291 1.824 0.139 0.823 1.000 0.833 CA 1.186 13 residues pruned to eliminate duplicates Z: 15 19.902 2.086 0.491 0.846 0.857 0.643 CA 1.483 15 residues pruned to eliminate duplicates Z: 9 4.704 1.672 0.120 0.397 0.875 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 21 20.418 1.969 0.715 0.527 0.800 0.550 CB 1.646 21 residues pruned to eliminate duplicates Z: 35 24.603 1.999 0.501 0.549 0.882 0.676 CB 1.520 35 residues pruned to eliminate duplicates Z: 32 21.541 1.891 0.448 0.552 0.935 0.613 CB 1.436 13 residues pruned to eliminate duplicates Z: 10 10.354 1.908 0.390 0.924 1.000 1.000 CA 0.914 10 residues pruned to eliminate duplicates Z: 8 10.467 1.910 0.113 0.820 1.000 0.857 CA 1.410 8 residues pruned to eliminate duplicates Z: 11 29.012 2.064 1.018 0.913 1.000 1.000 CA 1.559 11 residues pruned to eliminate duplicates Z: 7 6.538 1.810 0.159 0.626 0.833 0.500 CB 1.355 Z: 8 6.923 1.832 0.205 0.478 0.857 0.286 CA 1.414 8 residues pruned to eliminate duplicates Z: 6 8.140 1.842 0.479 0.532 1.000 1.000 CB 1.294 Z: 12 24.869 1.921 0.979 0.886 1.000 0.727 CB 1.423 13 residues pruned to eliminate duplicates Z: 10 25.458 2.133 0.583 0.895 1.000 0.889 CB 1.802 10 residues pruned to eliminate duplicates Z: 10 26.163 2.192 0.734 0.887 1.000 0.778 CA 1.655 10 residues pruned to eliminate duplicates Z: 15 22.479 1.984 0.545 0.870 1.000 0.929 CA 1.431 15 residues pruned to eliminate duplicates Z: 7 10.229 1.862 0.137 0.871 1.000 0.833 CB 1.439 7 residues pruned to eliminate duplicates Z: 6 6.798 1.811 0.286 0.715 1.000 0.800 CA 1.075 7 residues pruned to eliminate duplicates Z: 19 26.232 2.097 0.555 0.723 0.944 0.833 CA 1.641 19 residues pruned to eliminate duplicates Z: 20 24.857 2.049 0.586 0.680 0.947 0.684 CA 1.569 20 residues pruned to eliminate duplicates Z: 9 7.475 1.824 0.244 0.500 1.000 0.750 CB 1.165 6 residues pruned to eliminate duplicates Z: 16 19.919 1.935 0.663 0.876 0.867 0.400 CB 1.341 16 residues pruned to eliminate duplicates Z: 10 6.260 1.591 0.519 0.444 0.778 0.556 CB 1.176 Z: 19 22.978 1.926 0.690 0.693 0.944 0.667 CB 1.476 19 residues pruned to eliminate duplicates Z: 12 21.969 2.018 0.583 0.874 1.000 0.818 CB 1.509 12 residues pruned to eliminate duplicates Z: 8 10.546 1.889 0.337 0.861 0.857 0.857 N 1.353 8 residues pruned to eliminate duplicates Z: 12 10.976 1.925 0.565 0.458 0.818 0.636 CA 1.401 12 residues pruned to eliminate duplicates Z: 12 25.876 1.921 0.938 0.940 1.000 0.727 CA 1.456 12 residues pruned to eliminate duplicates Z: 8 5.006 1.639 0.203 0.465 0.857 0.571 CB 1.160 8 residues pruned to eliminate duplicates Z: 10 16.894 2.166 0.192 0.923 1.000 1.000 CB 1.533 10 residues pruned to eliminate duplicates Z: 29 20.064 1.981 0.586 0.582 0.964 0.571 CB 1.157 24 residues pruned to eliminate duplicates Z: 10 23.352 2.092 0.712 0.873 1.000 0.889 CA 1.583 10 residues pruned to eliminate duplicates Z: 6 6.991 1.587 0.542 0.824 1.000 0.800 CA 0.965 6 residues pruned to eliminate duplicates Z: 11 15.060 1.873 1.153 0.800 1.000 0.600 CB 0.908 11 residues pruned to eliminate duplicates Z: 11 13.320 1.868 0.526 0.835 1.000 0.800 CA 1.106 11 residues pruned to eliminate duplicates Z: 13 27.004 2.166 0.973 0.887 1.000 0.667 CB 1.315 13 residues pruned to eliminate duplicates Z: 15 24.967 2.003 0.687 0.850 1.000 0.714 CA 1.463 15 residues pruned to eliminate duplicates Z: 15 24.007 2.011 0.737 0.893 0.929 0.786 CB 1.420 15 residues pruned to eliminate duplicates Z: 11 23.608 2.126 0.595 0.835 1.000 0.600 CB 1.649 11 residues pruned to eliminate duplicates Z: 15 22.938 1.980 0.677 0.868 1.000 0.929 CB 1.349 15 residues pruned to eliminate duplicates Z: 14 28.265 2.038 0.798 0.888 1.000 0.923 CB 1.541 14 residues pruned to eliminate duplicates Z: 12 7.447 1.652 0.646 0.420 0.818 0.545 CB 1.096 9 residues pruned to eliminate duplicates Z: 48 25.805 1.937 0.460 0.489 0.894 0.723 CB 1.507 48 residues pruned to eliminate duplicates Z: 30 27.203 2.103 0.590 0.516 0.862 0.655 CA 1.725 30 residues pruned to eliminate duplicates Z: 15 26.109 1.987 0.836 0.903 1.000 0.714 CB 1.363 15 residues pruned to eliminate duplicates Z: 8 10.807 1.858 0.283 0.877 0.857 0.714 CB 1.452 8 residues pruned to eliminate duplicates Z: 6 4.397 1.516 0.340 0.368 1.000 0.200 CA 1.115 6 residues pruned to eliminate duplicates Z: 16 21.180 1.945 0.480 0.817 1.000 0.800 CA 1.442 16 residues pruned to eliminate duplicates Z: 12 18.211 1.939 0.571 0.866 1.000 0.636 CA 1.319 12 residues pruned to eliminate duplicates Z: 10 11.664 1.859 0.541 0.853 1.000 0.889 CA 1.003 10 residues pruned to eliminate duplicates Z: 11 17.856 1.899 0.879 0.907 1.000 0.700 CB 1.124 11 residues pruned to eliminate duplicates Z: 12 14.886 1.781 0.638 0.838 1.000 0.909 CB 1.150 12 residues pruned to eliminate duplicates Z: 9 4.006 1.735 0.291 0.394 0.750 0.500 N 0.943 9 residues pruned to eliminate duplicates Z: 9 15.403 1.946 0.501 0.804 1.000 1.000 N 1.429 9 residues pruned to eliminate duplicates Z: 12 18.894 1.922 0.416 0.895 1.000 0.636 N 1.501 12 residues pruned to eliminate duplicates Z: 12 24.119 2.104 0.902 0.888 0.909 0.545 CA 1.440 12 residues pruned to eliminate duplicates Z: 11 17.076 2.232 0.351 0.897 1.000 0.800 CA 1.282 11 residues pruned to eliminate duplicates Z: 7 13.106 1.803 0.859 0.776 1.000 0.667 CA 1.251 7 residues pruned to eliminate duplicates Z: 16 23.546 2.114 0.653 0.738 1.000 0.867 CA 1.405 16 residues pruned to eliminate duplicates Z: 16 24.325 2.173 0.343 0.887 1.000 0.867 CB 1.552 16 residues pruned to eliminate duplicates Z: 6 3.972 1.486 0.441 0.550 1.000 0.400 CB 0.790 Z: 6 6.454 1.865 0.038 0.620 1.000 0.800 CA 1.331 12 residues pruned to eliminate duplicates Z: 21 23.926 2.017 0.657 0.748 0.950 0.750 CB 1.350 21 residues pruned to eliminate duplicates Z: 11 6.438 1.631 0.188 0.492 0.800 0.700 N 1.323 Z: 13 10.973 1.686 0.617 0.576 0.917 0.750 CB 1.178 Z: 15 23.124 2.024 0.750 0.778 1.000 0.500 CB 1.365 15 residues pruned to eliminate duplicates Z: 20 8.933 1.750 0.344 0.433 0.789 0.421 CB 1.182 20 residues pruned to eliminate duplicates Z: 17 23.176 2.178 0.424 0.920 0.938 0.938 CB 1.403 17 residues pruned to eliminate duplicates Z: 10 11.002 1.953 0.354 0.569 0.889 0.778 CA 1.460 10 residues pruned to eliminate duplicates Z: 14 22.182 2.012 0.754 0.905 0.923 0.692 CB 1.344 14 residues pruned to eliminate duplicates Z: 27 22.364 1.991 0.523 0.459 1.000 0.654 CA 1.508 27 residues pruned to eliminate duplicates Z: 12 19.927 1.973 0.603 0.890 1.000 0.818 CB 1.367 12 residues pruned to eliminate duplicates Z: 17 30.453 2.176 0.775 0.905 1.000 0.688 CB 1.404 17 residues pruned to eliminate duplicates Z: 41 35.041 2.165 0.522 0.620 0.925 0.600 CA 1.622 41 residues pruned to eliminate duplicates Z: 14 24.486 2.013 0.775 0.904 1.000 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 15 26.952 1.958 1.090 0.927 1.000 0.571 CB 1.233 15 residues pruned to eliminate duplicates Z: 7 12.744 1.743 1.208 0.800 1.000 0.833 CB 1.040 8 residues pruned to eliminate duplicates Z: 32 20.039 1.879 0.541 0.462 0.871 0.516 CB 1.483 21 residues pruned to eliminate duplicates Z: 15 22.561 1.943 0.819 0.826 0.929 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 10 5.406 1.680 0.125 0.451 0.778 0.667 CB 1.289 6 residues pruned to eliminate duplicates Z: 18 13.316 1.743 0.741 0.448 0.765 0.471 CA 1.469 18 residues pruned to eliminate duplicates Z: 11 22.707 2.200 0.654 0.862 1.000 0.900 CB 1.448 11 residues pruned to eliminate duplicates Z: 15 30.582 2.069 0.908 0.911 1.000 0.786 CB 1.467 15 residues pruned to eliminate duplicates Z: 7 2.646 1.570 0.179 0.464 0.833 0.667 CB 0.727 7 residues pruned to eliminate duplicates Z: 32 19.804 1.885 0.603 0.551 0.871 0.645 CB 1.286 44 residues pruned to eliminate duplicates Z: 6 4.547 1.648 0.335 0.539 0.800 0.600 CB 1.112 Z: 14 17.152 1.907 0.713 0.920 0.923 0.538 CB 1.111 14 residues pruned to eliminate duplicates Z: 8 12.266 1.848 0.441 0.819 0.857 0.714 CA 1.540 8 residues pruned to eliminate duplicates Z: 12 21.000 1.936 0.717 0.866 1.000 0.909 CB 1.395 12 residues pruned to eliminate duplicates Z: 10 24.454 2.206 0.687 0.822 1.000 0.556 CB 1.657 10 residues pruned to eliminate duplicates Z: 13 23.155 2.109 0.431 0.857 1.000 0.833 CB 1.631 13 residues pruned to eliminate duplicates Z: 6 2.928 1.673 0.009 0.460 0.800 0.400 C 1.011 Z: 13 7.244 1.936 0.405 0.438 0.667 0.500 CB 1.229 13 residues pruned to eliminate duplicates Z: 9 12.041 1.878 0.433 0.772 1.000 0.875 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 4.853 1.366 0.229 0.431 1.000 0.500 N 1.097 Z: 10 13.821 2.093 0.202 0.876 1.000 0.889 CA 1.331 10 residues pruned to eliminate duplicates Z: 6 5.646 1.685 0.251 0.644 0.800 0.600 CB 1.310 Z: 13 18.213 1.878 0.567 0.916 1.000 1.000 CA 1.262 13 residues pruned to eliminate duplicates Z: 8 15.002 1.868 0.847 0.759 1.000 0.857 CB 1.305 Z: 15 24.493 2.030 0.622 0.902 1.000 0.786 CA 1.418 15 residues pruned to eliminate duplicates Z: 16 18.399 1.988 0.562 0.823 0.933 0.933 CA 1.239 16 residues pruned to eliminate duplicates Z: 12 7.479 1.716 0.498 0.458 0.909 0.455 CB 1.007 10 residues pruned to eliminate duplicates Z: 6 6.171 1.941 -0.061 0.544 1.000 0.400 N 1.449 6 residues pruned to eliminate duplicates Z: 6 5.373 1.706 0.389 0.561 0.800 0.600 O 1.194 7 0.925 1.329 -0.133 0.267 0.667 0.333 O 0.641 ? Z: 26 18.543 1.861 0.548 0.537 0.840 0.680 CA 1.478 25 residues pruned to eliminate duplicates Z: 6 2.248 1.617 -0.040 0.598 0.800 0.800 N 0.738 Z: 6 9.871 1.754 0.371 0.690 1.000 0.800 O 1.543 6 residues pruned to eliminate duplicates Z: 12 10.042 1.733 0.529 0.468 0.909 0.545 CB 1.299 12 residues pruned to eliminate duplicates 8 1.392 1.633 0.036 0.480 0.714 0.429 CB 0.444 ? Z: 9 23.096 2.115 0.988 0.899 1.000 0.750 CB 1.387 9 residues pruned to eliminate duplicates Z: 33 25.999 1.988 0.594 0.584 0.938 0.625 CA 1.428 33 residues pruned to eliminate duplicates Z: 12 19.577 2.026 0.779 0.828 0.909 0.636 CB 1.357 12 residues pruned to eliminate duplicates Z: 14 19.909 2.008 0.857 0.801 0.923 0.462 CB 1.233 14 residues pruned to eliminate duplicates Z: 12 20.509 2.079 0.723 0.858 0.909 0.727 CA 1.399 12 residues pruned to eliminate duplicates Z: 37 31.849 2.168 0.512 0.593 0.917 0.750 CB 1.616 37 residues pruned to eliminate duplicates Z: 50 29.286 2.039 0.388 0.537 0.959 0.673 CB 1.486 50 residues pruned to eliminate duplicates Z: 13 8.491 1.637 0.218 0.604 0.917 0.500 CB 1.215 13 residues pruned to eliminate duplicates Z: 11 9.639 1.745 0.639 0.457 0.900 0.800 CA 1.238 11 residues pruned to eliminate duplicates Z: 6 4.855 1.729 0.177 0.576 0.800 0.600 C 1.240 6 residues pruned to eliminate duplicates Z: 7 2.511 1.447 0.523 0.344 0.667 0.333 CA 0.827 Z: 13 13.133 1.840 0.718 0.623 1.000 0.833 CB 1.069 Z: 27 17.469 1.943 0.395 0.536 0.808 0.538 CB 1.511 27 residues pruned to eliminate duplicates Z: 12 14.372 1.885 0.511 0.703 1.000 0.818 CA 1.265 12 residues pruned to eliminate duplicates Z: 35 35.016 2.105 0.695 0.667 0.912 0.735 CA 1.583 35 residues pruned to eliminate duplicates Z: 11 15.056 2.052 0.151 0.900 1.000 1.000 CA 1.440 11 residues pruned to eliminate duplicates Z: 26 28.546 2.145 0.637 0.555 0.960 0.800 CA 1.605 26 residues pruned to eliminate duplicates Z: 13 18.961 2.089 0.484 0.856 0.917 0.833 CA 1.420 13 residues pruned to eliminate duplicates Z: 8 3.823 1.355 0.696 0.339 0.714 0.571 N 1.049 8 residues pruned to eliminate duplicates Z: 8 19.262 2.072 0.770 0.793 1.000 0.857 N 1.536 8 residues pruned to eliminate duplicates Z: 15 18.768 2.061 0.308 0.549 1.000 0.857 N 1.774 15 residues pruned to eliminate duplicates Z: 6 2.412 1.375 0.740 0.485 0.800 0.600 CB 0.572 6 residues pruned to eliminate duplicates Z: 15 14.671 1.836 0.560 0.612 0.929 0.571 CB 1.326 15 residues pruned to eliminate duplicates Z: 24 20.103 1.979 0.604 0.492 0.870 0.652 CB 1.530 24 residues pruned to eliminate duplicates Z: 6 3.162 1.718 0.437 0.300 0.800 0.600 CB 0.895 Z: 29 31.213 2.148 0.603 0.585 0.929 0.786 CA 1.701 29 residues pruned to eliminate duplicates Z: 32 24.754 2.048 0.567 0.582 0.903 0.581 CB 1.417 33 residues pruned to eliminate duplicates Z: 6 3.212 1.426 0.475 0.405 0.800 0.400 CA 0.944 Z: 8 3.040 1.512 0.496 0.408 1.000 0.571 CB 0.560 7 residues pruned to eliminate duplicates Z: 6 6.160 1.899 -0.190 0.770 1.000 0.800 C 1.410 Z: 8 3.817 1.893 0.002 0.374 0.857 0.571 CB 1.015 8 residues pruned to eliminate duplicates 6 1.991 1.335 0.176 0.408 0.800 0.600 CB 0.781 ? Z: 6 4.630 1.623 0.227 0.634 1.000 0.800 N 0.917 Z: 6 2.085 1.430 0.183 0.427 0.800 0.600 CB 0.743 6 residues pruned to eliminate duplicates Z: 7 2.703 1.622 0.155 0.317 0.667 0.167 N 1.081 Z: 12 3.829 1.447 0.463 0.301 0.727 0.364 CB 0.936 Z: 15 5.033 1.729 -0.001 0.290 1.000 0.286 CB 0.986 13 residues pruned to eliminate duplicates Z: 14 11.922 1.814 0.536 0.614 0.846 0.538 CB 1.260 14 residues pruned to eliminate duplicates Z: 10 11.030 1.901 0.407 0.693 0.889 0.667 CA 1.297 10 residues pruned to eliminate duplicates Z: 16 7.521 1.479 0.928 0.344 0.800 0.267 N 1.009 16 residues pruned to eliminate duplicates Z: 23 22.556 2.044 0.270 0.697 0.955 0.864 CB 1.621 23 residues pruned to eliminate duplicates Z: 13 22.838 2.098 0.807 0.853 1.000 0.583 CB 1.285 13 residues pruned to eliminate duplicates Z: 25 18.064 1.920 0.449 0.426 0.958 0.542 CB 1.494 25 residues pruned to eliminate duplicates Z: 7 4.748 1.384 1.125 0.484 0.833 0.500 CB 0.804 Z: 7 3.921 1.431 0.873 0.239 1.000 0.500 CB 0.808 Z: 6 5.388 1.452 0.175 0.750 1.000 0.600 C 1.130 Z: 7 9.329 1.828 0.491 0.621 0.833 0.667 CA 1.496 6 residues pruned to eliminate duplicates Z: 8 6.055 1.593 0.292 0.500 0.857 0.571 N 1.298 Z: 9 10.943 1.958 0.353 0.765 1.000 0.875 CB 1.154 9 residues pruned to eliminate duplicates Z: 15 20.603 1.989 0.587 0.915 1.000 0.714 CB 1.233 15 residues pruned to eliminate duplicates Z: 17 26.640 2.207 0.478 0.906 1.000 0.875 CA 1.452 17 residues pruned to eliminate duplicates Z: 8 2.189 1.501 0.399 0.277 0.571 0.429 CB 0.888 Z: 16 10.945 1.681 0.632 0.565 0.867 0.600 CB 1.116 16 residues pruned to eliminate duplicates Z: 27 21.010 1.992 0.582 0.638 0.962 0.615 CB 1.194 27 residues pruned to eliminate duplicates Z: 7 11.821 1.634 0.898 0.729 1.000 0.833 N 1.266 7 residues pruned to eliminate duplicates Z: 8 15.354 1.960 0.551 0.813 1.000 0.857 N 1.455 8 residues pruned to eliminate duplicates Z: 14 11.912 1.764 0.149 0.914 1.000 0.846 CB 1.153 14 residues pruned to eliminate duplicates Z: 15 23.473 2.160 0.724 0.759 1.000 0.643 CA 1.338 19 residues pruned to eliminate duplicates Z: 6 3.145 1.574 0.862 0.635 0.800 0.800 CB 0.528 Z: 13 11.540 1.877 0.648 0.497 0.917 0.667 CB 1.178 13 residues pruned to eliminate duplicates Z: 8 2.802 1.469 0.061 0.492 0.714 0.571 CB 0.959 Z: 8 2.100 1.386 0.285 0.417 0.714 0.429 N 0.680 Z: 12 13.738 1.878 0.844 0.740 1.000 1.000 CB 0.965 12 residues pruned to eliminate duplicates Z: 16 38.953 2.275 0.981 0.949 1.000 0.733 CB 1.540 16 residues pruned to eliminate duplicates Z: 10 3.479 1.614 0.089 0.342 0.667 0.444 O 1.176 7 residues pruned to eliminate duplicates Z: 7 3.615 1.265 0.262 0.484 0.833 0.500 CA 1.127 Z: 7 4.599 1.660 -0.106 0.540 1.000 0.667 O 1.216 Z: 8 10.658 1.804 0.322 0.780 1.000 0.857 CA 1.319 11 residues pruned to eliminate duplicates Z: 37 26.319 1.951 0.481 0.582 0.944 0.639 CB 1.486 37 residues pruned to eliminate duplicates Z: 13 14.711 1.936 0.314 0.865 1.000 0.750 CA 1.223 12 residues pruned to eliminate duplicates Z: 13 11.327 1.786 0.425 0.617 1.000 0.750 CB 1.150 13 residues pruned to eliminate duplicates Z: 42 26.013 2.030 0.608 0.505 0.854 0.610 CA 1.451 42 residues pruned to eliminate duplicates Z: 31 28.623 2.108 0.595 0.581 0.867 0.733 CA 1.659 31 residues pruned to eliminate duplicates Z: 25 23.337 1.995 0.665 0.600 0.917 0.667 CB 1.423 25 residues pruned to eliminate duplicates Z: 6 6.619 1.649 0.137 0.731 1.000 0.800 O 1.283 5 residues pruned to eliminate duplicates Z: 7 5.513 1.565 0.450 0.371 1.000 0.667 CB 1.138 Z: 6 5.505 1.659 0.063 0.619 1.000 0.600 O 1.248 Z: 9 17.012 2.026 0.675 0.872 0.875 0.750 N 1.477 9 residues pruned to eliminate duplicates Z: 13 13.864 1.889 0.437 0.656 0.917 0.833 CB 1.391 13 residues pruned to eliminate duplicates Z: 9 3.965 1.534 0.779 0.108 0.625 0.250 CB 1.352 7 1.752 1.394 0.067 0.290 0.667 0.333 CB 0.913 ? Z: 11 13.137 1.917 0.825 0.603 0.900 0.600 CB 1.196 11 residues pruned to eliminate duplicates Z: 7 12.588 2.085 0.237 0.873 1.000 0.833 CA 1.451 7 residues pruned to eliminate duplicates 7 1.961 1.637 0.157 0.346 1.000 0.333 CB 0.499 ? Z: 6 2.214 1.301 0.335 0.321 0.800 0.400 CB 0.868 Z: 6 10.373 2.089 0.161 0.809 1.000 0.800 CA 1.461 Z: 6 3.856 1.594 0.359 0.317 1.000 0.400 N 0.974 Z: 6 2.694 1.367 -0.070 0.811 1.000 0.800 CB 0.723 Using tripeptides from previous cycle as seeds Z: 12 7.162 1.746 0.174 0.267 1.000 0.364 CB 1.373 12 residues pruned to eliminate duplicates Z: 8 7.191 1.424 0.690 0.475 1.000 0.571 N 1.157 Z: 6 4.400 1.614 0.758 0.274 1.000 0.400 CB 0.896 7 residues pruned to eliminate duplicates Z: 6 4.067 1.657 0.858 0.450 0.800 0.600 CA 0.778 6 residues pruned to eliminate duplicates Z: 16 23.945 2.029 0.636 0.621 1.000 0.733 CA 1.661 16 residues pruned to eliminate duplicates Z: 16 25.051 2.034 0.832 0.573 1.000 0.800 CA 1.618 16 residues pruned to eliminate duplicates Z: 19 23.193 2.079 0.663 0.582 0.944 0.556 CA 1.547 19 residues pruned to eliminate duplicates Z: 16 21.738 2.068 0.602 0.553 1.000 0.733 CA 1.609 16 residues pruned to eliminate duplicates Z: 18 20.271 2.026 0.737 0.487 0.941 0.588 CA 1.504 18 residues pruned to eliminate duplicates Z: 16 26.161 2.079 0.718 0.588 1.000 0.733 CA 1.739 16 residues pruned to eliminate duplicates Z: 21 20.448 1.933 0.605 0.555 0.950 0.600 CA 1.471 21 residues pruned to eliminate duplicates Z: 16 23.617 2.065 0.586 0.623 1.000 0.533 CA 1.658 16 residues pruned to eliminate duplicates Z: 14 26.038 2.071 0.689 0.679 1.000 0.692 CB 1.752 14 residues pruned to eliminate duplicates Z: 22 24.109 1.995 0.727 0.577 0.857 0.619 CA 1.654 22 residues pruned to eliminate duplicates Z: 8 5.818 1.959 0.274 0.478 0.857 0.571 CB 1.052 8 residues pruned to eliminate duplicates Z: 10 6.422 1.774 0.260 0.420 0.889 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 12 10.166 1.607 0.785 0.431 0.818 0.455 CB 1.402 12 residues pruned to eliminate duplicates Z: 9 7.916 1.747 0.451 0.375 1.000 0.375 CB 1.262 9 residues pruned to eliminate duplicates Z: 8 7.999 1.682 0.655 0.452 0.857 0.571 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 14.140 1.996 0.348 0.874 1.000 1.000 CB 1.446 8 residues pruned to eliminate duplicates Z: 7 16.106 1.950 0.660 0.875 1.000 0.667 CA 1.477 7 residues pruned to eliminate duplicates Z: 41 25.330 1.945 0.561 0.526 0.925 0.600 CB 1.390 41 residues pruned to eliminate duplicates Z: 33 32.513 2.103 0.767 0.688 0.906 0.562 CB 1.437 33 residues pruned to eliminate duplicates Z: 8 17.441 1.925 0.707 0.845 1.000 0.571 CB 1.491 8 residues pruned to eliminate duplicates Z: 45 36.237 2.031 0.630 0.636 0.955 0.614 CB 1.521 45 residues pruned to eliminate duplicates Z: 18 21.025 1.913 0.657 0.757 0.941 0.765 CB 1.359 18 residues pruned to eliminate duplicates Z: 20 23.157 1.863 0.868 0.760 1.000 0.789 CB 1.212 18 residues pruned to eliminate duplicates Z: 17 20.657 1.882 0.580 0.899 1.000 0.875 CB 1.242 17 residues pruned to eliminate duplicates Z: 25 15.858 1.790 0.545 0.602 0.875 0.625 CB 1.213 25 residues pruned to eliminate duplicates Z: 17 23.714 1.904 0.942 0.791 1.000 0.875 CB 1.242 17 residues pruned to eliminate duplicates Z: 18 19.453 1.887 0.849 0.753 0.941 0.824 CB 1.147 18 residues pruned to eliminate duplicates Z: 14 18.552 1.981 0.617 0.826 0.923 0.769 CB 1.312 14 residues pruned to eliminate duplicates Z: 18 20.986 1.875 0.849 0.762 1.000 0.824 CB 1.163 18 residues pruned to eliminate duplicates Z: 17 20.335 1.805 0.855 0.758 1.000 0.875 CB 1.207 17 residues pruned to eliminate duplicates Z: 15 23.022 2.002 0.942 0.785 1.000 0.929 CB 1.232 15 residues pruned to eliminate duplicates Z: 14 24.394 2.038 0.904 0.783 0.923 0.615 CB 1.472 14 residues pruned to eliminate duplicates Z: 16 21.597 1.930 0.996 0.759 0.933 0.467 CB 1.233 16 residues pruned to eliminate duplicates Z: 14 21.615 2.048 0.990 0.827 0.923 0.615 CB 1.200 14 residues pruned to eliminate duplicates Z: 18 17.431 1.882 0.985 0.758 0.824 0.588 CB 1.092 18 residues pruned to eliminate duplicates Z: 17 22.049 1.902 0.984 0.757 1.000 0.688 CB 1.162 17 residues pruned to eliminate duplicates Z: 7 9.296 1.920 0.323 0.637 0.833 0.667 CA 1.577 7 residues pruned to eliminate duplicates Z: 8 8.380 1.843 0.263 0.637 0.857 0.571 CA 1.396 8 residues pruned to eliminate duplicates Z: 8 8.720 1.811 0.353 0.663 0.857 0.714 CB 1.350 8 residues pruned to eliminate duplicates Z: 8 8.642 1.835 0.288 0.557 0.857 0.714 CA 1.525 7 residues pruned to eliminate duplicates Z: 6 2.016 1.608 -0.212 0.285 1.000 0.400 O 0.906 Z: 6 3.546 1.395 0.546 0.444 1.000 0.600 CA 0.779 Z: 6 3.131 1.451 0.552 0.347 1.000 0.600 CA 0.734 Z: 14 20.154 2.022 0.392 0.742 1.000 0.846 CA 1.598 14 residues pruned to eliminate duplicates Z: 28 20.105 1.973 0.537 0.543 0.815 0.630 CB 1.501 28 residues pruned to eliminate duplicates Z: 24 19.821 1.950 0.477 0.530 0.870 0.609 CB 1.602 36 residues pruned to eliminate duplicates Z: 25 20.362 2.013 0.459 0.508 0.875 0.625 CB 1.605 25 residues pruned to eliminate duplicates Z: 20 16.611 2.069 0.226 0.566 0.895 0.684 CB 1.574 20 residues pruned to eliminate duplicates Z: 29 19.630 1.960 0.455 0.467 0.857 0.607 CB 1.569 29 residues pruned to eliminate duplicates Z: 22 16.309 1.950 0.571 0.551 0.762 0.714 CB 1.450 22 residues pruned to eliminate duplicates Z: 31 17.721 1.936 0.507 0.512 0.800 0.567 CB 1.370 31 residues pruned to eliminate duplicates Z: 25 24.494 2.041 0.529 0.593 0.917 0.875 CB 1.598 25 residues pruned to eliminate duplicates Z: 27 25.718 1.990 0.598 0.603 0.885 0.577 CB 1.625 27 residues pruned to eliminate duplicates Z: 26 22.729 1.962 0.476 0.580 0.920 0.760 CB 1.579 26 residues pruned to eliminate duplicates Z: 45 29.228 1.973 0.604 0.591 0.864 0.659 CB 1.478 45 residues pruned to eliminate duplicates Z: 25 23.122 2.057 0.369 0.630 0.875 0.750 CB 1.695 25 residues pruned to eliminate duplicates Z: 25 24.680 2.038 0.457 0.627 0.875 0.750 CB 1.720 25 residues pruned to eliminate duplicates Z: 15 17.357 1.960 0.779 0.725 0.857 0.857 CA 1.267 15 residues pruned to eliminate duplicates Z: 42 23.996 1.966 0.393 0.524 0.951 0.732 CA 1.406 42 residues pruned to eliminate duplicates Z: 30 23.986 2.012 0.436 0.640 0.966 0.793 CA 1.400 30 residues pruned to eliminate duplicates Z: 32 26.193 2.070 0.429 0.600 0.968 0.613 CB 1.494 32 residues pruned to eliminate duplicates Z: 36 21.899 1.990 0.540 0.546 0.829 0.571 CB 1.394 36 residues pruned to eliminate duplicates Z: 30 21.564 2.022 0.600 0.498 0.931 0.621 CA 1.332 30 residues pruned to eliminate duplicates Z: 10 18.734 2.003 1.057 0.841 1.000 0.667 CB 1.130 10 residues pruned to eliminate duplicates Z: 53 29.629 2.016 0.454 0.510 0.904 0.654 CB 1.535 53 residues pruned to eliminate duplicates Z: 43 28.206 2.005 0.640 0.525 0.857 0.524 CB 1.506 43 residues pruned to eliminate duplicates Z: 44 27.577 2.025 0.415 0.560 0.884 0.674 CB 1.567 44 residues pruned to eliminate duplicates Z: 16 9.344 1.805 0.448 0.269 0.867 0.333 N 1.384 16 residues pruned to eliminate duplicates Z: 21 17.407 2.019 0.427 0.391 0.900 0.700 CA 1.685 21 residues pruned to eliminate duplicates Z: 49 27.396 1.988 0.477 0.476 0.896 0.625 CB 1.540 49 residues pruned to eliminate duplicates Z: 52 32.765 2.036 0.494 0.515 0.941 0.627 CB 1.579 52 residues pruned to eliminate duplicates Z: 22 18.312 1.991 0.569 0.403 0.952 0.619 CB 1.488 29 residues pruned to eliminate duplicates Z: 6 7.497 1.582 0.770 0.472 1.000 1.000 O 1.232 6 residues pruned to eliminate duplicates Z: 47 28.350 1.986 0.486 0.468 0.935 0.630 CB 1.566 47 residues pruned to eliminate duplicates Z: 34 22.260 1.953 0.522 0.446 0.909 0.667 CA 1.515 34 residues pruned to eliminate duplicates Z: 53 30.955 2.001 0.449 0.535 0.904 0.615 CB 1.583 53 residues pruned to eliminate duplicates Z: 6 5.876 1.827 0.654 0.328 0.800 0.600 CB 1.313 6 residues pruned to eliminate duplicates Z: 33 22.894 1.952 0.482 0.442 0.938 0.531 CA 1.585 33 residues pruned to eliminate duplicates Z: 8 4.563 1.603 0.394 0.347 0.714 0.429 CA 1.277 8 residues pruned to eliminate duplicates Z: 20 18.929 2.002 0.638 0.366 0.947 0.579 CA 1.614 20 residues pruned to eliminate duplicates Z: 6 3.270 1.425 0.311 0.444 1.000 0.600 CA 0.829 6 residues pruned to eliminate duplicates Z: 11 13.608 2.041 0.578 0.421 0.900 0.600 CA 1.613 11 residues pruned to eliminate duplicates Z: 20 18.511 2.043 0.645 0.346 0.947 0.579 CA 1.576 20 residues pruned to eliminate duplicates Z: 11 12.173 1.790 0.383 0.852 1.000 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 14 17.254 1.918 0.560 0.742 0.923 0.846 CA 1.395 14 residues pruned to eliminate duplicates Z: 14 13.344 1.782 0.483 0.706 0.846 0.769 CA 1.373 14 residues pruned to eliminate duplicates Z: 13 15.607 1.834 0.573 0.715 0.917 0.750 CA 1.402 13 residues pruned to eliminate duplicates Z: 18 17.712 1.762 0.902 0.565 0.882 0.353 CB 1.364 18 residues pruned to eliminate duplicates Z: 14 17.117 1.810 0.717 0.733 1.000 0.846 CA 1.239 14 residues pruned to eliminate duplicates Z: 13 16.788 1.933 0.716 0.656 0.917 0.583 CA 1.379 13 residues pruned to eliminate duplicates Z: 12 19.291 1.917 0.934 0.717 1.000 0.545 CA 1.289 12 residues pruned to eliminate duplicates Z: 14 20.292 1.898 0.814 0.711 1.000 0.462 CB 1.350 14 residues pruned to eliminate duplicates Z: 13 16.712 1.821 0.813 0.737 0.833 0.500 CA 1.417 13 residues pruned to eliminate duplicates Z: 40 30.970 2.168 0.605 0.499 0.897 0.564 CA 1.590 40 residues pruned to eliminate duplicates Z: 36 37.082 2.200 0.659 0.612 0.943 0.657 CA 1.638 36 residues pruned to eliminate duplicates Z: 50 33.892 2.079 0.610 0.564 0.918 0.673 CA 1.481 50 residues pruned to eliminate duplicates Z: 8 12.450 2.194 0.618 0.565 0.857 0.714 CA 1.452 8 residues pruned to eliminate duplicates Z: 8 12.784 2.198 0.439 0.573 0.857 0.571 CA 1.661 8 residues pruned to eliminate duplicates Z: 10 8.673 2.017 0.580 0.364 0.778 0.444 CB 1.349 10 residues pruned to eliminate duplicates Z: 35 24.379 2.101 0.500 0.491 0.912 0.559 CA 1.468 35 residues pruned to eliminate duplicates Z: 43 35.208 2.132 0.625 0.594 0.952 0.571 CA 1.504 43 residues pruned to eliminate duplicates Z: 36 34.610 2.170 0.580 0.598 0.971 0.657 CA 1.599 36 residues pruned to eliminate duplicates Z: 42 34.025 2.071 0.578 0.616 0.951 0.707 CA 1.532 42 residues pruned to eliminate duplicates Z: 45 32.934 2.129 0.635 0.560 0.864 0.614 CA 1.557 45 residues pruned to eliminate duplicates Z: 27 20.988 1.967 0.577 0.493 0.923 0.500 CB 1.447 27 residues pruned to eliminate duplicates Z: 33 37.025 2.190 0.601 0.675 0.969 0.719 CA 1.641 33 residues pruned to eliminate duplicates Z: 42 33.362 2.105 0.629 0.570 0.902 0.683 CB 1.574 42 residues pruned to eliminate duplicates Z: 18 17.287 1.968 0.471 0.505 1.000 0.529 CB 1.441 18 residues pruned to eliminate duplicates Z: 37 31.328 2.128 0.521 0.646 0.917 0.583 CA 1.535 37 residues pruned to eliminate duplicates Z: 45 34.326 2.104 0.544 0.652 0.932 0.614 CB 1.485 45 residues pruned to eliminate duplicates Z: 17 17.510 1.963 0.494 0.477 1.000 0.500 CB 1.528 17 residues pruned to eliminate duplicates Z: 34 34.606 2.186 0.548 0.651 0.939 0.636 CB 1.647 34 residues pruned to eliminate duplicates Z: 52 32.790 2.042 0.507 0.555 0.961 0.588 CB 1.472 52 residues pruned to eliminate duplicates Z: 28 35.398 2.188 0.776 0.657 0.963 0.593 CB 1.573 28 residues pruned to eliminate duplicates Z: 44 36.753 2.130 0.648 0.580 0.907 0.674 CB 1.630 44 residues pruned to eliminate duplicates Z: 17 27.461 2.199 0.612 0.885 0.938 0.688 CA 1.491 17 residues pruned to eliminate duplicates Z: 40 35.433 2.113 0.654 0.571 0.949 0.641 CA 1.598 40 residues pruned to eliminate duplicates Z: 20 31.649 2.251 0.700 0.720 0.947 0.684 CB 1.642 20 residues pruned to eliminate duplicates Z: 32 31.775 2.174 0.616 0.596 0.903 0.548 CB 1.640 32 residues pruned to eliminate duplicates Z: 43 33.220 2.053 0.666 0.585 0.881 0.595 CA 1.567 43 residues pruned to eliminate duplicates Z: 30 32.536 2.110 0.820 0.640 0.931 0.690 CB 1.483 30 residues pruned to eliminate duplicates Z: 43 31.966 2.118 0.627 0.545 0.881 0.595 CB 1.556 43 residues pruned to eliminate duplicates Z: 29 34.067 2.103 0.813 0.681 0.964 0.536 CB 1.483 29 residues pruned to eliminate duplicates Z: 29 31.556 2.148 0.713 0.665 0.893 0.500 CB 1.558 29 residues pruned to eliminate duplicates Z: 34 35.053 2.185 0.719 0.621 0.879 0.515 CB 1.649 34 residues pruned to eliminate duplicates Z: 43 36.497 2.124 0.709 0.539 0.929 0.548 CA 1.608 43 residues pruned to eliminate duplicates Z: 37 33.842 2.152 0.692 0.590 0.889 0.583 CA 1.598 37 residues pruned to eliminate duplicates Z: 43 34.178 2.116 0.688 0.554 0.905 0.500 CB 1.549 43 residues pruned to eliminate duplicates Z: 39 35.933 2.129 0.690 0.579 0.947 0.553 CB 1.585 39 residues pruned to eliminate duplicates Z: 48 32.148 2.032 0.574 0.508 0.936 0.617 CA 1.553 48 residues pruned to eliminate duplicates Z: 43 28.089 2.016 0.694 0.514 0.857 0.476 CB 1.460 43 residues pruned to eliminate duplicates Z: 34 32.465 2.155 0.634 0.593 0.909 0.576 CB 1.615 34 residues pruned to eliminate duplicates Z: 36 32.989 2.110 0.748 0.609 0.857 0.714 CB 1.591 36 residues pruned to eliminate duplicates Z: 51 40.443 2.152 0.653 0.625 0.880 0.660 CA 1.625 69 residues pruned to eliminate duplicates Z: 16 24.886 2.109 0.615 0.761 1.000 0.733 CA 1.496 16 residues pruned to eliminate duplicates Z: 18 34.707 2.204 0.943 0.675 1.000 0.765 CA 1.673 18 residues pruned to eliminate duplicates Z: 12 24.580 2.188 0.624 0.886 1.000 0.909 CB 1.504 12 residues pruned to eliminate duplicates Z: 21 20.574 2.022 0.664 0.631 0.900 0.750 CA 1.343 21 residues pruned to eliminate duplicates Z: 20 26.653 2.057 0.688 0.606 1.000 0.789 CA 1.593 20 residues pruned to eliminate duplicates Z: 21 24.324 2.043 0.680 0.677 0.950 0.850 CA 1.417 21 residues pruned to eliminate duplicates Z: 19 29.456 2.151 0.726 0.651 1.000 0.722 CA 1.625 19 residues pruned to eliminate duplicates Z: 21 27.497 2.055 0.781 0.651 0.950 0.650 CA 1.537 21 residues pruned to eliminate duplicates Z: 20 29.201 2.107 0.810 0.616 1.000 0.684 CA 1.574 20 residues pruned to eliminate duplicates Z: 19 32.852 2.175 0.907 0.667 0.944 0.833 CA 1.693 19 residues pruned to eliminate duplicates Z: 34 32.009 2.002 0.718 0.634 0.970 0.758 CB 1.473 33 residues pruned to eliminate duplicates Z: 14 23.773 2.133 0.769 0.831 0.923 0.769 CB 1.422 14 residues pruned to eliminate duplicates Z: 21 26.675 2.056 0.808 0.660 0.900 0.800 CA 1.537 21 residues pruned to eliminate duplicates Z: 21 25.389 2.009 0.816 0.626 0.900 0.750 CA 1.536 21 residues pruned to eliminate duplicates Z: 34 31.914 2.010 0.781 0.625 0.939 0.697 CB 1.469 34 residues pruned to eliminate duplicates Z: 32 30.526 2.008 0.697 0.605 0.935 0.677 CB 1.556 32 residues pruned to eliminate duplicates Z: 6 3.323 1.347 1.062 0.341 0.800 0.400 CA 0.794 6 residues pruned to eliminate duplicates Z: 21 10.138 1.674 0.557 0.409 0.850 0.450 CB 1.126 21 residues pruned to eliminate duplicates Z: 12 10.827 1.826 0.786 0.492 0.818 0.636 CB 1.234 12 residues pruned to eliminate duplicates Z: 14 12.931 1.849 0.661 0.555 0.923 0.769 CB 1.199 14 residues pruned to eliminate duplicates Z: 14 13.583 1.865 0.734 0.588 0.923 0.769 CB 1.159 14 residues pruned to eliminate duplicates Z: 31 11.821 1.763 0.579 0.368 0.800 0.533 CB 1.117 31 residues pruned to eliminate duplicates Z: 14 12.679 1.859 0.807 0.622 0.923 0.846 CB 1.011 14 residues pruned to eliminate duplicates Z: 6 2.929 1.827 0.231 0.474 0.600 0.600 CB 0.996 Z: 22 16.367 2.054 0.244 0.503 1.000 0.429 CA 1.395 22 residues pruned to eliminate duplicates Z: 20 20.662 2.125 0.588 0.613 1.000 0.526 CA 1.263 20 residues pruned to eliminate duplicates Z: 18 18.145 2.172 0.295 0.581 1.000 0.647 CA 1.447 18 residues pruned to eliminate duplicates Z: 18 15.216 2.182 0.210 0.619 0.882 0.706 CA 1.416 18 residues pruned to eliminate duplicates Z: 18 24.880 2.267 0.584 0.632 0.941 0.647 CA 1.577 18 residues pruned to eliminate duplicates Z: 20 22.954 2.129 0.599 0.630 1.000 0.526 CA 1.368 22 residues pruned to eliminate duplicates Z: 15 26.822 2.280 0.613 0.640 0.929 0.429 CA 1.841 16 residues pruned to eliminate duplicates Z: 20 22.513 2.118 0.706 0.579 0.947 0.526 CA 1.398 18 residues pruned to eliminate duplicates Z: 19 23.052 2.080 0.504 0.635 1.000 0.444 CA 1.531 19 residues pruned to eliminate duplicates Z: 18 22.727 2.213 0.528 0.671 0.941 0.529 CA 1.479 18 residues pruned to eliminate duplicates Z: 21 19.710 2.102 0.450 0.580 1.000 0.500 CA 1.339 21 residues pruned to eliminate duplicates Z: 20 17.736 2.066 0.658 0.565 0.842 0.474 CA 1.325 20 residues pruned to eliminate duplicates Z: 20 20.240 2.139 0.618 0.638 0.895 0.474 CA 1.317 20 residues pruned to eliminate duplicates Z: 18 22.892 2.212 0.568 0.674 0.941 0.412 CA 1.449 18 residues pruned to eliminate duplicates Z: 19 17.579 2.151 0.580 0.621 0.722 0.389 CA 1.506 19 residues pruned to eliminate duplicates Z: 18 25.078 2.193 0.586 0.691 0.941 0.471 CA 1.561 18 residues pruned to eliminate duplicates Z: 19 24.290 2.156 0.622 0.660 0.944 0.444 CA 1.494 19 residues pruned to eliminate duplicates Z: 17 23.280 2.134 0.646 0.724 0.875 0.438 CA 1.547 17 residues pruned to eliminate duplicates Z: 32 22.272 2.010 0.432 0.677 0.935 0.710 CB 1.262 31 residues pruned to eliminate duplicates Z: 17 21.055 1.925 0.546 0.863 1.000 0.875 CB 1.297 17 residues pruned to eliminate duplicates Z: 33 22.403 2.001 0.433 0.691 0.906 0.781 CB 1.280 31 residues pruned to eliminate duplicates Z: 15 22.268 2.086 0.474 0.872 1.000 0.571 CA 1.411 15 residues pruned to eliminate duplicates Z: 32 24.877 2.027 0.529 0.719 0.935 0.742 CB 1.264 31 residues pruned to eliminate duplicates Z: 17 20.460 1.954 0.608 0.789 1.000 0.562 CA 1.262 18 residues pruned to eliminate duplicates Z: 17 24.059 1.985 0.843 0.842 0.938 0.688 CA 1.307 17 residues pruned to eliminate duplicates Z: 30 25.797 2.074 0.527 0.688 0.931 0.517 CB 1.368 30 residues pruned to eliminate duplicates Z: 31 27.906 2.076 0.603 0.710 0.967 0.733 CB 1.308 32 residues pruned to eliminate duplicates Z: 15 27.040 2.045 0.748 0.871 1.000 0.643 CB 1.475 15 residues pruned to eliminate duplicates Z: 31 22.077 2.048 0.438 0.691 0.900 0.667 CB 1.277 31 residues pruned to eliminate duplicates Z: 16 25.311 2.034 0.811 0.786 1.000 0.600 CB 1.380 16 residues pruned to eliminate duplicates Z: 19 28.155 2.111 0.725 0.768 1.000 0.611 CB 1.438 19 residues pruned to eliminate duplicates Z: 16 26.483 2.016 0.853 0.822 1.000 0.667 CA 1.385 16 residues pruned to eliminate duplicates Z: 16 27.632 2.020 0.850 0.829 1.000 0.733 CA 1.436 16 residues pruned to eliminate duplicates Z: 21 27.501 2.068 0.795 0.769 1.000 0.750 CB 1.305 21 residues pruned to eliminate duplicates Z: 31 24.386 2.046 0.447 0.725 0.933 0.667 CB 1.315 31 residues pruned to eliminate duplicates Z: 31 27.968 2.051 0.510 0.712 1.000 0.500 CB 1.360 31 residues pruned to eliminate duplicates Z: 31 25.141 2.028 0.485 0.727 0.967 0.667 CB 1.286 31 residues pruned to eliminate duplicates Z: 29 25.624 2.102 0.626 0.688 0.893 0.571 CB 1.336 29 residues pruned to eliminate duplicates Z: 32 24.452 2.030 0.386 0.727 0.968 0.742 CB 1.315 32 residues pruned to eliminate duplicates Z: 31 25.866 2.046 0.427 0.706 0.967 0.567 CB 1.387 31 residues pruned to eliminate duplicates Z: 32 23.238 2.029 0.366 0.718 0.935 0.742 CB 1.322 32 residues pruned to eliminate duplicates Z: 32 25.524 2.035 0.471 0.729 1.000 0.677 CB 1.245 32 residues pruned to eliminate duplicates Z: 33 24.855 1.990 0.515 0.691 1.000 0.656 CB 1.224 33 residues pruned to eliminate duplicates Z: 32 26.023 2.009 0.593 0.715 0.935 0.645 CB 1.285 32 residues pruned to eliminate duplicates Z: 31 25.807 2.040 0.582 0.708 0.933 0.500 CB 1.295 31 residues pruned to eliminate duplicates Z: 7 10.028 1.905 0.472 0.869 1.000 0.833 CB 1.066 7 residues pruned to eliminate duplicates Z: 31 27.847 2.043 0.661 0.693 0.967 0.600 CB 1.299 31 residues pruned to eliminate duplicates Z: 32 26.754 2.022 0.573 0.719 0.968 0.677 CB 1.281 32 residues pruned to eliminate duplicates Z: 32 26.626 2.032 0.586 0.715 0.968 0.645 CB 1.262 32 residues pruned to eliminate duplicates Z: 6 3.079 1.346 0.087 0.615 0.800 0.400 C 1.055 6 residues pruned to eliminate duplicates Z: 11 13.675 1.931 0.317 0.659 1.000 0.700 CB 1.467 10 residues pruned to eliminate duplicates Z: 6 5.482 1.750 0.310 0.465 0.800 0.400 CA 1.386 6 residues pruned to eliminate duplicates Z: 12 12.382 1.854 0.302 0.584 1.000 0.545 CB 1.426 12 residues pruned to eliminate duplicates Z: 11 11.861 1.874 0.580 0.578 0.800 0.600 CB 1.469 11 residues pruned to eliminate duplicates Z: 6 3.638 1.474 0.953 0.350 0.600 0.200 CA 1.108 6 residues pruned to eliminate duplicates Z: 47 34.437 2.019 0.666 0.553 0.913 0.652 CA 1.570 30 residues pruned to eliminate duplicates Z: 6 3.781 1.666 0.960 0.351 0.800 0.400 CA 0.760 6 residues pruned to eliminate duplicates Z: 31 31.408 2.125 0.667 0.555 0.933 0.733 CA 1.644 31 residues pruned to eliminate duplicates Z: 32 31.072 2.151 0.606 0.517 0.935 0.806 CB 1.697 32 residues pruned to eliminate duplicates Z: 31 34.367 2.192 0.613 0.555 0.967 0.733 CA 1.739 31 residues pruned to eliminate duplicates Z: 30 28.135 2.098 0.637 0.542 0.931 0.759 CA 1.568 30 residues pruned to eliminate duplicates Z: 31 32.273 2.114 0.656 0.622 0.933 0.833 CA 1.607 31 residues pruned to eliminate duplicates Z: 31 32.234 2.178 0.543 0.554 0.967 0.667 CB 1.718 31 residues pruned to eliminate duplicates Z: 31 29.139 2.127 0.570 0.556 0.900 0.767 CA 1.675 31 residues pruned to eliminate duplicates Z: 30 33.623 2.194 0.640 0.581 0.931 0.690 CA 1.724 30 residues pruned to eliminate duplicates Z: 30 31.575 2.165 0.690 0.558 0.897 0.655 CA 1.690 30 residues pruned to eliminate duplicates Z: 30 34.652 2.189 0.677 0.579 0.931 0.793 CA 1.745 30 residues pruned to eliminate duplicates Z: 30 32.667 2.161 0.622 0.578 0.931 0.724 CB 1.724 30 residues pruned to eliminate duplicates Z: 37 30.583 2.052 0.641 0.492 0.944 0.639 CB 1.616 37 residues pruned to eliminate duplicates Z: 35 29.710 2.038 0.610 0.561 0.941 0.676 CA 1.555 35 residues pruned to eliminate duplicates Z: 52 32.074 2.008 0.444 0.564 0.941 0.627 CB 1.546 52 residues pruned to eliminate duplicates Z: 31 33.519 2.081 0.723 0.580 0.933 0.733 CB 1.693 31 residues pruned to eliminate duplicates Z: 55 45.794 2.148 0.699 0.618 0.963 0.667 CB 1.585 55 residues pruned to eliminate duplicates Z: 30 35.183 2.181 0.678 0.586 0.966 0.724 CA 1.702 30 residues pruned to eliminate duplicates Z: 30 35.185 2.187 0.703 0.589 0.931 0.759 CA 1.729 30 residues pruned to eliminate duplicates Z: 33 30.592 2.092 0.584 0.559 0.938 0.656 CB 1.644 33 residues pruned to eliminate duplicates Z: 49 36.263 2.104 0.562 0.570 0.938 0.667 CB 1.587 55 residues pruned to eliminate duplicates Z: 37 28.461 2.020 0.565 0.521 0.917 0.639 CB 1.604 37 residues pruned to eliminate duplicates Z: 35 29.709 2.091 0.548 0.564 0.941 0.706 CB 1.572 35 residues pruned to eliminate duplicates Z: 21 30.239 2.193 0.740 0.674 0.900 0.750 CB 1.677 21 residues pruned to eliminate duplicates Z: 35 31.169 2.114 0.593 0.541 0.912 0.735 CA 1.673 35 residues pruned to eliminate duplicates Z: 33 31.426 2.141 0.629 0.525 0.938 0.688 CB 1.658 33 residues pruned to eliminate duplicates Z: 30 35.356 2.164 0.735 0.572 0.931 0.724 CB 1.753 30 residues pruned to eliminate duplicates Z: 50 33.601 2.072 0.582 0.585 0.878 0.714 CB 1.539 50 residues pruned to eliminate duplicates Z: 60 36.136 2.020 0.628 0.559 0.898 0.627 CB 1.504 60 residues pruned to eliminate duplicates Z: 50 37.933 2.068 0.611 0.594 0.918 0.755 CB 1.619 50 residues pruned to eliminate duplicates Z: 19 15.161 1.954 0.487 0.629 0.833 0.556 CB 1.307 19 residues pruned to eliminate duplicates Z: 21 14.343 1.820 0.437 0.632 0.950 0.700 CB 1.140 21 residues pruned to eliminate duplicates Z: 25 14.265 1.865 0.373 0.519 0.875 0.625 CB 1.275 25 residues pruned to eliminate duplicates Z: 49 37.272 2.096 0.591 0.583 0.938 0.750 CB 1.590 49 residues pruned to eliminate duplicates Z: 49 38.666 2.090 0.658 0.572 0.938 0.708 CB 1.603 49 residues pruned to eliminate duplicates Z: 15 19.126 2.019 0.698 0.710 0.857 0.857 CB 1.438 15 residues pruned to eliminate duplicates Z: 51 34.901 2.041 0.583 0.573 0.920 0.620 CB 1.547 51 residues pruned to eliminate duplicates Z: 15 16.959 2.013 0.526 0.685 0.857 0.714 CA 1.453 15 residues pruned to eliminate duplicates Z: 17 18.348 1.932 0.595 0.677 0.938 0.562 CB 1.349 17 residues pruned to eliminate duplicates Z: 16 17.238 1.934 0.541 0.653 0.933 0.800 CB 1.388 16 residues pruned to eliminate duplicates Z: 19 15.778 1.868 0.530 0.586 0.889 0.611 CB 1.349 19 residues pruned to eliminate duplicates Z: 49 34.716 2.061 0.620 0.568 0.896 0.708 CB 1.569 49 residues pruned to eliminate duplicates Z: 21 14.728 1.803 0.462 0.630 0.900 0.750 CB 1.228 21 residues pruned to eliminate duplicates Z: 6 3.190 1.559 0.070 0.398 0.800 0.400 CB 1.190 6 residues pruned to eliminate duplicates Z: 49 35.880 2.081 0.585 0.563 0.938 0.750 CB 1.576 49 residues pruned to eliminate duplicates Z: 60 36.057 2.005 0.555 0.532 0.949 0.695 CA 1.536 12 residues pruned to eliminate duplicates Z: 10 12.622 1.953 0.502 0.611 0.889 0.444 CA 1.452 10 residues pruned to eliminate duplicates Z: 14 13.976 2.029 0.681 0.517 0.769 0.692 CA 1.453 14 residues pruned to eliminate duplicates Z: 16 13.143 1.923 0.504 0.511 0.867 0.467 CA 1.339 16 residues pruned to eliminate duplicates Z: 11 13.256 1.925 0.575 0.505 0.900 0.500 CA 1.529 11 residues pruned to eliminate duplicates Z: 10 14.932 1.953 0.720 0.616 0.889 0.556 CB 1.494 10 residues pruned to eliminate duplicates Z: 13 15.012 2.047 0.530 0.598 0.917 0.583 CA 1.375 13 residues pruned to eliminate duplicates Z: 28 22.214 2.008 0.648 0.561 0.815 0.630 CB 1.495 28 residues pruned to eliminate duplicates Z: 31 23.416 1.935 0.805 0.506 0.867 0.433 CB 1.405 31 residues pruned to eliminate duplicates Z: 65 40.481 2.024 0.644 0.560 0.938 0.547 CB 1.530 65 residues pruned to eliminate duplicates Z: 17 12.730 1.937 0.614 0.506 0.812 0.500 CA 1.246 17 residues pruned to eliminate duplicates Z: 14 5.512 1.760 0.383 0.388 0.692 0.231 CA 1.021 14 residues pruned to eliminate duplicates Z: 13 9.733 1.945 0.467 0.469 0.750 0.500 N 1.355 13 residues pruned to eliminate duplicates Z: 16 11.348 2.021 0.423 0.438 0.800 0.400 CA 1.357 16 residues pruned to eliminate duplicates 315 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 17 D: 8 E: 6 F: 67 G: 73 H: 31 I: 31 J: 64 CC for partial structure against native data = 28.38 % ------------------------------------------------------------------------------ Global autotracing cycle 10 Phases from autotracing cycle 7 used as input for final density modification = 0.300, Contrast = 0.459, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.525, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.753 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.69 - 3.70 - 3.22 - 2.92 - 2.70 - 2.54 - 2.41 - 2.30 - 2.21 - 2.13 0.648 0.693 0.700 0.630 0.597 0.558 0.541 0.557 0.533 0.502 0.774 0.833 0.851 0.794 0.750 0.701 0.677 0.697 0.674 0.634 N 3492 3481 3504 3487 3579 3458 3529 3654 3425 3218 Estimated mean FOM = 0.596 Pseudo-free CC = 62.60 % TimeTaking 156.67