null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:25:13 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.ins Phases from ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.phi Native data from ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.hkl Listing output to ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.lst Phases output to ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.phs Poly-Ala trace output to ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 34827 Reflections read from file ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.phi 34827 Reflections read from file ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.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 = 0.276, Contrast = 0.282, Connect. = 0.695 for dens.mod. cycle 1 = 0.283, Contrast = 0.279, Connect. = 0.629 for dens.mod. cycle 2 = 0.290, Contrast = 0.323, Connect. = 0.663 for dens.mod. cycle 3 = 0.293, Contrast = 0.348, Connect. = 0.677 for dens.mod. cycle 4 = 0.294, Contrast = 0.372, Connect. = 0.688 for dens.mod. cycle 5 = 0.295, Contrast = 0.396, Connect. = 0.699 for dens.mod. cycle 6 = 0.296, Contrast = 0.413, Connect. = 0.706 for dens.mod. cycle 7 = 0.299, Contrast = 0.430, Connect. = 0.713 for dens.mod. cycle 8 = 0.300, Contrast = 0.443, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.453, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2642 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 582 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 2.164 1.375 0.064 0.385 0.714 0.571 N 0.885 B: 7 8.069 1.690 0.507 0.780 0.833 0.667 O 1.212 C: 8 2.520 1.575 0.229 0.496 0.571 0.286 CB 0.864 D: 9 6.431 1.539 0.514 0.746 0.875 0.750 CB 0.895 E: 9 3.277 1.378 0.135 0.365 0.750 0.375 N 1.143 7 residues pruned to eliminate duplicates F: 7 2.370 1.483 0.180 0.807 0.833 0.667 CB 0.507 G: 8 5.452 1.348 0.383 0.790 0.857 0.857 O 1.000 H: 7 6.893 1.587 0.257 0.731 0.833 0.833 CB 1.376 5 residues pruned to eliminate duplicates I: 8 2.484 1.331 0.114 0.359 1.000 0.571 N 0.738 J: 8 6.657 1.621 0.472 0.795 1.000 0.857 CB 0.815 K: 15 5.132 1.512 0.343 0.514 0.786 0.286 CB 0.848 6 residues pruned to eliminate duplicates L: 11 10.171 1.425 0.732 0.760 1.000 0.500 O 1.034 M: 9 9.436 1.419 1.004 0.720 0.875 0.500 O 1.099 9 residues pruned to eliminate duplicates N: 12 5.607 1.479 0.337 0.447 0.818 0.545 CB 1.103 O: 6 4.621 1.325 0.314 0.825 1.000 0.600 CB 0.896 P: 8 3.023 1.395 0.230 0.355 0.714 0.286 O 1.090 Q: 6 2.811 1.457 0.015 0.419 0.800 0.400 N 1.156 R: 6 5.234 1.675 0.370 0.793 0.600 0.600 CB 1.315 6 residues pruned to eliminate duplicates S: 10 7.405 1.373 0.630 0.717 0.889 0.444 O 1.019 10 residues pruned to eliminate duplicates T: 6 2.762 1.463 0.495 0.480 0.800 0.600 N 0.721 U: 7 5.513 1.242 0.605 0.683 1.000 0.667 CB 0.954 8 residues pruned to eliminate duplicates V: 7 5.556 1.500 0.787 0.832 1.000 1.000 CB 0.635 7 residues pruned to eliminate duplicates W: 6 3.466 1.500 0.136 0.401 1.000 0.600 N 1.010 X: 11 7.547 1.484 0.403 0.462 0.900 0.400 N 1.324 Y: 6 2.276 1.453 -0.061 0.584 0.800 0.400 CA 0.860 7 residues pruned to eliminate duplicates Z: 13 7.212 1.637 0.584 0.854 0.917 0.667 CB 0.647 9 residues pruned to eliminate duplicates Z: 12 5.359 1.571 0.604 0.344 0.818 0.545 CB 0.928 Z: 11 11.247 1.489 0.428 0.817 1.000 0.700 N 1.270 9 residues pruned to eliminate duplicates Z: 10 8.565 1.583 1.101 0.436 0.778 0.556 O 1.179 7 residues pruned to eliminate duplicates Z: 6 3.653 1.619 0.264 0.492 0.800 0.600 CB 1.006 Z: 6 3.152 1.537 0.281 0.375 0.600 0.600 CB 1.363 Z: 11 4.024 1.429 0.412 0.302 0.800 0.300 CB 0.983 8 residues pruned to eliminate duplicates Z: 12 5.778 1.510 0.396 0.287 0.909 0.455 CB 1.156 10 residues pruned to eliminate duplicates Z: 11 5.084 1.587 0.533 0.471 0.800 0.400 CB 0.850 11 residues pruned to eliminate duplicates Z: 8 2.255 1.238 0.463 0.333 0.571 0.429 CA 0.989 Z: 6 2.596 1.084 0.684 0.368 1.000 0.400 N 0.732 Z: 11 4.112 1.558 0.337 0.356 0.900 0.500 CB 0.810 11 residues pruned to eliminate duplicates Z: 9 5.518 1.436 0.416 0.658 1.000 0.750 CB 0.829 6 residues pruned to eliminate duplicates Z: 7 7.163 1.465 0.530 0.778 1.000 0.667 CB 1.021 Z: 10 8.372 1.490 0.233 0.748 1.000 0.778 CA 1.217 10 residues pruned to eliminate duplicates 7 1.660 1.195 0.517 0.246 0.667 0.500 CB 0.751 ? Z: 7 3.208 1.374 0.052 0.591 1.000 0.667 CB 0.831 Z: 9 3.792 1.297 0.085 0.378 1.000 0.500 N 1.085 Z: 13 13.341 1.397 0.882 0.836 1.000 0.500 O 1.097 11 residues pruned to eliminate duplicates Z: 7 9.008 1.417 0.878 0.836 1.000 0.667 N 1.034 10 residues pruned to eliminate duplicates Z: 13 3.852 1.351 0.055 0.278 0.917 0.417 C 1.095 Z: 6 2.111 1.308 0.371 0.529 0.800 0.800 CB 0.640 Z: 7 4.230 1.574 0.644 0.543 0.833 0.667 CB 0.768 7 residues pruned to eliminate duplicates Z: 7 2.543 1.424 -0.192 0.544 0.833 0.500 O 1.037 Z: 7 6.295 1.626 0.405 0.688 0.833 0.833 CB 1.136 Z: 6 5.244 1.535 0.114 0.869 1.000 1.000 CB 1.002 Z: 9 4.571 1.473 0.112 0.544 0.875 0.625 CA 1.080 Z: 11 5.930 1.434 0.420 0.570 0.800 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 8 3.100 1.422 0.067 0.380 0.857 0.286 CB 1.024 7 1.969 1.207 0.103 0.337 0.833 0.667 CB 0.866 ? Z: 11 6.709 1.439 0.647 0.795 0.900 0.500 CB 0.768 11 residues pruned to eliminate duplicates Z: 15 9.096 1.537 0.395 0.657 1.000 0.714 CA 0.980 11 residues pruned to eliminate duplicates Z: 19 7.082 1.491 0.253 0.393 0.889 0.500 CB 1.126 Z: 9 3.011 1.599 -0.026 0.639 0.875 0.625 CB 0.686 4 residues pruned to eliminate duplicates Z: 9 2.842 1.297 0.585 0.147 0.750 0.125 C 1.006 Z: 14 10.199 1.702 0.360 0.626 0.923 0.923 CB 1.176 23 residues pruned to eliminate duplicates Z: 8 3.620 1.449 0.143 0.450 0.714 0.571 CA 1.218 Z: 16 8.255 1.618 0.466 0.455 0.867 0.333 CB 1.085 24 residues pruned to eliminate duplicates Z: 9 3.436 1.174 0.787 0.334 0.875 0.750 CB 0.793 Z: 6 3.453 1.454 0.641 0.498 0.600 0.400 N 1.081 Z: 6 2.319 1.363 -0.122 0.594 0.800 0.600 CB 0.990 Z: 6 3.220 1.387 0.817 0.393 0.600 0.600 O 1.066 6 0.894 1.098 1.400 0.728 1.000 0.800 CB 0.124 ? Z: 10 10.173 1.495 0.304 0.867 1.000 0.667 N 1.273 10 residues pruned to eliminate duplicates Z: 6 2.810 1.565 0.552 0.245 0.800 0.600 CB 0.868 Z: 6 4.219 1.411 0.813 0.367 1.000 0.600 CB 0.851 7 1.982 1.186 0.261 0.304 0.833 0.500 C 0.807 ? 6 1.480 1.373 0.153 0.298 0.600 0.400 CB 0.873 ? Z: 7 4.593 1.248 0.208 0.792 1.000 0.667 CB 0.963 Z: 9 4.369 1.295 0.586 0.444 0.875 0.375 CB 0.910 Z: 9 4.151 1.613 0.506 0.389 0.625 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 6 3.013 1.584 0.288 0.555 0.800 0.600 CB 0.783 5 residues pruned to eliminate duplicates Z: 8 4.709 1.616 0.280 0.542 1.000 0.714 CB 0.825 Z: 10 2.278 1.559 0.069 0.370 0.778 0.556 CB 0.673 10 residues pruned to eliminate duplicates Z: 6 2.915 1.254 0.049 0.407 1.000 0.600 O 1.093 Z: 8 3.251 1.358 0.243 0.398 0.857 0.714 N 0.946 Z: 6 2.322 1.524 0.293 0.452 0.800 0.800 CB 0.692 6 1.945 1.274 0.414 0.484 1.000 0.800 CB 0.491 ? Z: 9 3.062 1.220 0.406 0.337 0.750 0.375 N 1.005 Z: 6 3.862 1.554 -0.083 0.758 1.000 0.800 CB 0.963 Z: 6 7.350 1.655 0.576 0.537 1.000 1.000 O 1.216 Z: 8 9.308 1.685 0.891 0.835 1.000 0.286 CB 0.827 13 residues pruned to eliminate duplicates Z: 6 2.382 1.253 0.180 0.163 1.000 0.800 CA 1.086 Z: 10 6.921 1.273 0.747 0.752 0.889 0.444 CB 0.932 8 residues pruned to eliminate duplicates Z: 8 2.548 1.362 0.612 0.280 0.714 0.286 CB 0.788 Z: 7 6.442 1.632 0.200 0.845 1.000 1.000 O 0.999 Z: 15 11.463 1.459 0.517 0.621 1.000 0.786 CA 1.235 14 residues pruned to eliminate duplicates Z: 7 4.832 1.460 0.277 0.593 0.833 0.667 CA 1.163 3 residues pruned to eliminate duplicates Z: 6 2.368 1.169 0.234 0.524 1.000 0.800 CB 0.717 Z: 7 2.724 1.137 0.158 0.674 1.000 0.333 CB 0.719 Z: 7 3.751 1.317 0.074 0.749 0.833 0.500 CB 1.040 Z: 9 5.160 1.554 0.356 0.602 1.000 0.750 CB 0.786 10 residues pruned to eliminate duplicates Z: 7 3.004 1.381 0.293 0.439 0.667 0.500 CB 1.098 Z: 7 4.705 1.464 0.297 0.694 1.000 0.833 CB 0.847 Z: 8 5.639 1.350 0.590 0.346 1.000 0.857 N 1.173 Z: 6 2.493 1.215 0.503 0.508 0.800 0.800 CA 0.757 5 residues pruned to eliminate duplicates Z: 10 4.822 1.509 0.428 0.546 0.889 0.667 CB 0.802 10 residues pruned to eliminate duplicates Z: 9 4.566 1.575 0.436 0.511 0.750 0.625 CB 0.941 Z: 6 2.697 1.367 0.163 0.475 0.800 0.600 CB 0.973 Z: 6 2.793 1.360 0.252 0.289 0.800 0.400 CB 1.162 Z: 8 2.756 1.312 0.171 0.447 0.857 0.286 CB 0.835 Z: 9 4.997 1.458 0.689 0.320 0.750 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 10 4.402 1.435 0.562 0.381 0.667 0.556 CB 1.114 Z: 7 2.813 1.500 0.081 0.397 1.000 0.500 O 0.790 8 1.788 1.348 0.125 0.071 0.857 0.143 CA 0.910 ? Z: 9 7.258 1.577 0.415 0.559 1.000 0.875 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 3.520 1.264 0.431 0.349 1.000 0.600 N 1.026 6 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 6 E: 11 F: 10 G: 9 H: 19 I: 24 J: 9 K: 6 L: 7 M: 8 N: 6 O: 32 P: 9 Q: 16 R: 7 S: 10 T: 6 U: 9 V: 23 CC for partial structure against native data = 15.72 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.456, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.504, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.520, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.524, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.527, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.529, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.531, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.532, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2677 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 538 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 28.524 2.157 0.759 0.694 0.933 0.667 CB 1.741 B: 11 19.446 2.023 0.329 0.908 1.000 0.700 CA 1.625 7 residues pruned to eliminate duplicates C: 17 17.273 2.157 0.411 0.584 0.875 0.625 CB 1.495 17 residues pruned to eliminate duplicates D: 6 6.948 1.866 0.700 0.492 0.800 0.800 N 1.234 E: 18 25.814 2.172 0.530 0.660 0.941 0.765 CB 1.725 18 residues pruned to eliminate duplicates F: 8 13.863 2.156 0.093 0.909 1.000 0.857 CA 1.578 8 residues pruned to eliminate duplicates G: 14 14.182 1.712 0.438 0.778 1.000 0.615 CB 1.250 H: 8 3.349 1.466 0.566 0.363 0.714 0.429 N 0.894 I: 11 21.337 2.163 0.268 0.894 1.000 0.700 CA 1.766 11 residues pruned to eliminate duplicates J: 12 10.509 1.728 0.737 0.471 0.818 0.364 O 1.328 K: 21 34.128 2.129 0.626 0.735 1.000 0.700 CB 1.784 20 residues pruned to eliminate duplicates L: 8 9.282 1.977 0.664 0.536 0.714 0.714 CA 1.441 8 residues pruned to eliminate duplicates M: 14 28.734 1.937 0.776 0.875 1.000 0.692 CA 1.684 N: 10 17.126 1.835 1.215 0.757 1.000 0.778 CB 1.117 O: 10 10.664 1.748 0.209 0.867 0.889 0.889 CB 1.384 P: 8 8.976 1.981 0.465 0.411 0.857 0.571 CA 1.497 Q: 7 8.306 1.806 0.668 0.518 1.000 0.667 CB 1.106 R: 13 26.299 2.045 0.809 0.847 0.917 0.833 CB 1.661 14 residues pruned to eliminate duplicates S: 13 25.651 2.049 0.622 0.844 0.917 0.833 CA 1.808 13 residues pruned to eliminate duplicates T: 9 12.817 1.895 0.621 0.793 1.000 0.750 CB 1.141 9 residues pruned to eliminate duplicates U: 16 11.961 1.646 0.259 0.814 0.933 0.667 CB 1.215 16 residues pruned to eliminate duplicates V: 7 9.126 1.912 0.172 0.865 1.000 1.000 CA 1.219 W: 10 9.743 1.953 0.745 0.313 0.889 0.667 CB 1.319 X: 11 19.295 2.103 0.291 0.898 1.000 0.500 CB 1.607 11 residues pruned to eliminate duplicates Y: 8 12.248 1.875 0.223 0.851 1.000 0.571 CB 1.494 Z: 6 4.975 1.702 0.187 0.471 0.800 0.600 O 1.417 Z: 12 16.530 1.805 0.913 0.836 1.000 0.727 CB 1.080 Z: 15 15.524 1.780 0.648 0.871 1.000 0.714 CB 1.032 12 residues pruned to eliminate duplicates Z: 6 8.140 1.730 1.049 0.646 0.800 0.600 CB 1.120 Z: 10 12.680 1.946 0.432 0.528 0.889 0.444 CA 1.660 Z: 9 11.387 1.700 0.377 0.802 0.875 0.625 N 1.509 9 residues pruned to eliminate duplicates Z: 18 25.818 2.103 0.621 0.656 0.882 0.647 N 1.802 18 residues pruned to eliminate duplicates Z: 7 5.428 1.770 0.452 0.538 0.667 0.667 CB 1.246 6 residues pruned to eliminate duplicates Z: 13 17.907 1.927 0.614 0.797 0.833 0.250 N 1.538 13 residues pruned to eliminate duplicates Z: 19 5.415 1.621 0.397 0.255 0.722 0.278 N 1.034 8 residues pruned to eliminate duplicates Z: 6 6.390 1.669 0.089 0.762 1.000 0.800 CB 1.245 Z: 9 11.606 1.647 0.302 0.883 1.000 0.500 N 1.384 11 residues pruned to eliminate duplicates Z: 13 8.022 1.743 0.570 0.361 0.750 0.167 N 1.310 12 residues pruned to eliminate duplicates Z: 8 9.422 1.755 0.250 0.784 0.857 0.571 CB 1.475 8 residues pruned to eliminate duplicates Z: 11 14.257 1.784 0.470 0.716 1.000 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 6 7.281 1.682 0.567 0.637 0.800 0.800 O 1.358 6 residues pruned to eliminate duplicates Z: 12 9.955 1.787 0.207 0.806 0.909 0.727 CB 1.171 12 residues pruned to eliminate duplicates Z: 11 13.785 1.820 0.274 0.811 1.000 0.800 CA 1.435 7 residues pruned to eliminate duplicates Z: 15 13.575 1.852 0.562 0.837 0.929 0.714 CB 1.010 14 residues pruned to eliminate duplicates Z: 8 8.895 1.837 0.239 0.836 0.857 0.857 CB 1.289 8 residues pruned to eliminate duplicates Z: 12 5.639 1.687 0.205 0.402 0.818 0.364 CA 1.133 Z: 22 21.941 1.906 0.818 0.591 0.810 0.571 CB 1.564 22 residues pruned to eliminate duplicates Z: 12 27.857 2.128 0.743 0.891 0.909 0.636 CA 1.791 12 residues pruned to eliminate duplicates Z: 14 27.118 2.120 0.743 0.667 1.000 0.692 CA 1.744 14 residues pruned to eliminate duplicates Z: 7 13.108 1.902 0.608 0.740 1.000 0.333 CA 1.410 7 residues pruned to eliminate duplicates Z: 12 12.245 1.815 0.123 0.783 1.000 0.818 CB 1.412 12 residues pruned to eliminate duplicates Z: 9 10.831 1.838 0.458 0.777 0.875 0.750 CA 1.279 9 residues pruned to eliminate duplicates Z: 12 20.731 2.172 0.315 0.824 0.909 0.727 CA 1.818 12 residues pruned to eliminate duplicates Z: 10 8.484 1.685 0.754 0.646 0.667 0.444 O 1.253 10 residues pruned to eliminate duplicates Z: 8 17.289 1.949 0.826 0.817 1.000 0.857 CB 1.394 8 residues pruned to eliminate duplicates Z: 13 8.949 1.885 0.461 0.403 0.917 0.583 CB 1.133 13 residues pruned to eliminate duplicates Z: 8 3.250 1.639 0.162 0.302 1.000 0.429 CB 0.804 Z: 10 7.045 1.801 0.380 0.354 0.778 0.333 N 1.422 Z: 9 15.685 1.732 1.151 0.787 1.000 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 16 7.973 1.707 0.386 0.474 0.933 0.533 CB 0.958 Z: 7 3.316 1.450 0.316 0.548 0.833 0.667 N 0.812 6 0.632 1.454 -0.037 0.791 1.000 0.600 CB 0.156 ? Z: 6 6.777 1.899 0.271 0.615 1.000 0.800 CB 1.126 Z: 16 9.883 1.682 0.372 0.649 0.933 0.800 CB 1.031 12 residues pruned to eliminate duplicates Z: 10 11.793 1.932 0.692 0.848 0.889 0.556 CB 1.004 10 residues pruned to eliminate duplicates Z: 21 24.850 2.139 0.539 0.670 0.950 0.700 CB 1.519 21 residues pruned to eliminate duplicates Z: 11 14.090 1.983 0.559 0.862 1.000 0.700 CB 1.058 11 residues pruned to eliminate duplicates Z: 9 6.966 1.693 0.651 0.406 0.750 0.500 N 1.295 11 residues pruned to eliminate duplicates Z: 13 27.939 1.961 0.854 0.839 1.000 0.667 O 1.657 13 residues pruned to eliminate duplicates Z: 11 21.062 2.176 0.329 0.832 1.000 0.900 CA 1.729 11 residues pruned to eliminate duplicates Z: 16 7.282 1.740 0.300 0.363 0.733 0.667 CB 1.313 7 residues pruned to eliminate duplicates Z: 10 24.893 1.903 1.116 0.775 1.000 0.667 O 1.616 10 residues pruned to eliminate duplicates Z: 9 7.597 1.894 0.194 0.824 0.875 0.625 CB 1.025 9 residues pruned to eliminate duplicates Z: 7 5.985 1.677 0.496 0.667 1.000 1.000 CA 0.834 Z: 9 5.471 1.696 0.153 0.542 0.750 0.375 N 1.266 9 residues pruned to eliminate duplicates Z: 7 3.968 1.707 -0.043 0.400 1.000 0.500 N 1.102 Z: 18 12.502 2.003 0.240 0.477 0.824 0.471 CB 1.516 18 residues pruned to eliminate duplicates Z: 8 18.269 1.928 0.703 0.853 1.000 0.857 N 1.554 8 residues pruned to eliminate duplicates Z: 7 6.744 1.828 0.191 0.843 0.833 0.833 CA 1.130 7 residues pruned to eliminate duplicates Z: 9 5.487 1.923 -0.065 0.512 0.875 0.500 CB 1.218 9 residues pruned to eliminate duplicates Z: 12 7.587 1.666 0.283 0.849 1.000 0.727 CB 0.794 12 residues pruned to eliminate duplicates Z: 7 2.091 1.569 0.573 0.530 0.667 0.667 CB 0.504 Z: 13 26.499 2.016 0.632 0.850 1.000 0.833 CB 1.722 13 residues pruned to eliminate duplicates Z: 8 9.487 1.710 0.625 0.764 1.000 0.714 CB 1.021 7 1.752 1.316 0.432 0.271 0.667 0.667 CB 0.739 ? Z: 6 7.961 1.998 0.360 0.600 0.800 0.400 CB 1.489 Z: 7 9.673 1.842 0.089 0.877 1.000 0.833 CA 1.430 7 residues pruned to eliminate duplicates Z: 6 4.503 1.712 0.237 0.492 0.800 0.600 CB 1.199 7 residues pruned to eliminate duplicates Z: 10 9.908 1.430 0.742 0.907 1.000 1.000 CB 0.942 Z: 8 6.247 1.637 0.209 0.632 1.000 0.857 CB 1.053 6 1.706 1.530 0.461 0.611 0.800 0.800 CB 0.384 ? Z: 11 8.745 1.854 0.215 0.523 0.900 0.600 CB 1.333 11 residues pruned to eliminate duplicates Z: 16 14.304 1.725 0.618 0.839 1.000 0.867 CB 0.988 16 residues pruned to eliminate duplicates Z: 7 5.553 1.633 0.345 0.435 0.833 0.833 CB 1.326 5 residues pruned to eliminate duplicates Z: 12 21.415 2.053 0.696 0.840 0.818 0.727 N 1.690 12 residues pruned to eliminate duplicates Z: 6 5.340 1.876 0.329 0.458 0.800 0.600 N 1.250 5 residues pruned to eliminate duplicates Z: 12 19.974 2.181 0.363 0.831 0.909 0.818 CA 1.674 12 residues pruned to eliminate duplicates Z: 6 2.553 1.482 0.552 0.362 0.600 0.400 CB 0.960 Z: 10 5.338 1.639 0.347 0.545 0.778 0.556 CB 0.991 10 residues pruned to eliminate duplicates Z: 10 2.980 1.480 0.239 0.286 0.778 0.444 O 0.886 Z: 6 5.082 1.436 0.181 0.805 1.000 0.800 CB 1.027 Z: 6 2.676 1.568 0.135 0.609 0.800 0.800 CB 0.758 Z: 6 2.334 1.605 0.522 0.293 0.600 0.400 N 0.899 Z: 8 6.821 1.704 0.155 0.560 1.000 0.857 N 1.236 8 residues pruned to eliminate duplicates Z: 17 19.747 1.816 0.780 0.851 1.000 0.812 CB 1.130 16 residues pruned to eliminate duplicates Z: 8 5.697 1.752 0.329 0.377 0.857 0.571 CA 1.230 8 residues pruned to eliminate duplicates Z: 11 12.449 2.084 0.395 0.444 0.900 0.500 CB 1.594 11 residues pruned to eliminate duplicates Z: 6 4.646 1.494 0.177 0.813 1.000 0.600 CB 0.900 Z: 7 4.452 1.516 0.319 0.410 1.000 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 2.968 1.179 0.991 0.650 0.600 0.600 O 0.820 Z: 7 4.422 1.408 0.411 0.309 1.000 0.500 N 1.123 Z: 7 4.793 1.745 0.593 0.403 0.667 0.667 CB 1.169 Z: 11 14.380 1.766 0.466 0.830 1.000 0.700 CB 1.320 11 residues pruned to eliminate duplicates Z: 11 9.717 1.952 0.730 0.837 1.000 0.600 CB 0.681 11 residues pruned to eliminate duplicates Z: 7 5.920 1.623 0.217 0.818 1.000 1.000 CB 0.929 6 1.630 1.377 0.374 0.287 0.600 0.400 CB 0.816 ? Z: 12 15.882 1.905 0.754 0.864 0.818 0.636 CA 1.284 12 residues pruned to eliminate duplicates Z: 6 4.806 1.712 0.521 0.694 1.000 0.800 CB 0.691 6 residues pruned to eliminate duplicates Z: 10 10.969 1.883 0.056 0.878 1.000 0.889 CB 1.334 10 residues pruned to eliminate duplicates Z: 8 10.541 1.657 0.630 0.689 1.000 0.857 CB 1.240 8 residues pruned to eliminate duplicates Z: 6 4.029 1.900 0.016 0.408 0.800 0.400 O 1.285 6 residues pruned to eliminate duplicates Z: 17 24.901 1.990 0.591 0.725 0.938 0.562 CA 1.712 20 residues pruned to eliminate duplicates Z: 8 4.760 1.520 0.396 0.397 0.857 0.571 CA 1.103 7 residues pruned to eliminate duplicates Z: 6 2.260 1.464 0.396 0.466 0.600 0.400 CB 0.853 Z: 7 7.558 1.832 0.708 0.567 1.000 0.833 CB 0.923 7 residues pruned to eliminate duplicates Z: 10 8.111 1.807 0.703 0.337 0.778 0.333 CB 1.349 Z: 7 3.798 1.433 0.469 0.544 0.833 0.667 N 0.847 6 residues pruned to eliminate duplicates Z: 11 13.350 1.924 0.620 0.815 0.800 0.300 CB 1.287 11 residues pruned to eliminate duplicates Z: 7 9.744 1.674 0.564 0.680 1.000 0.667 CB 1.288 Z: 10 14.377 1.904 0.351 0.848 1.000 0.778 N 1.382 10 residues pruned to eliminate duplicates Z: 16 10.214 1.737 0.361 0.453 0.933 0.533 CB 1.254 17 residues pruned to eliminate duplicates Z: 7 2.342 1.414 0.359 0.427 0.500 0.500 CB 1.073 Z: 12 12.347 1.856 0.242 0.831 0.909 0.727 CB 1.334 12 residues pruned to eliminate duplicates Z: 8 4.862 1.613 0.130 0.559 1.000 0.857 CB 0.952 8 residues pruned to eliminate duplicates Z: 9 8.161 1.801 0.182 0.734 0.875 0.750 CB 1.256 9 residues pruned to eliminate duplicates Z: 13 16.930 1.963 0.598 0.580 0.917 0.500 CA 1.574 15 residues pruned to eliminate duplicates Z: 7 5.157 1.786 0.662 0.678 0.833 0.833 CB 0.723 Z: 13 11.449 1.816 0.499 0.592 1.000 0.417 CB 1.113 13 residues pruned to eliminate duplicates Z: 10 7.326 1.567 0.644 0.398 0.889 0.667 N 1.187 Z: 14 11.169 1.822 0.396 0.905 1.000 0.846 CB 0.867 14 residues pruned to eliminate duplicates Z: 8 2.910 1.556 0.668 0.312 0.714 0.286 CA 0.731 7 residues pruned to eliminate duplicates Z: 10 14.735 2.057 0.639 0.819 0.889 0.556 CB 1.243 10 residues pruned to eliminate duplicates Z: 11 10.954 1.915 0.684 0.433 0.900 0.500 CA 1.279 11 residues pruned to eliminate duplicates Z: 6 8.644 1.703 0.605 0.781 1.000 0.800 O 1.104 6 residues pruned to eliminate duplicates Z: 9 15.455 1.765 0.528 0.883 1.000 0.875 O 1.465 8 residues pruned to eliminate duplicates Z: 15 17.871 1.784 0.634 0.848 1.000 0.857 CB 1.215 15 residues pruned to eliminate duplicates Z: 7 2.560 1.425 0.020 0.415 0.833 0.500 CB 0.943 Z: 7 4.910 1.488 0.530 0.600 0.833 0.500 CB 0.961 7 residues pruned to eliminate duplicates Z: 10 12.575 1.913 0.209 0.828 1.000 0.778 N 1.365 10 residues pruned to eliminate duplicates Z: 6 3.104 1.523 0.262 0.647 0.800 0.600 CB 0.787 Z: 10 7.135 1.860 0.291 0.436 0.889 0.556 CB 1.190 12 residues pruned to eliminate duplicates Z: 8 3.936 1.421 0.106 0.403 0.857 0.714 N 1.224 Z: 16 14.599 1.898 0.571 0.511 0.933 0.467 CA 1.340 16 residues pruned to eliminate duplicates Z: 10 5.618 1.606 0.368 0.507 0.778 0.333 CA 1.088 10 residues pruned to eliminate duplicates Z: 9 11.186 1.734 0.277 0.860 1.000 0.750 CB 1.312 9 residues pruned to eliminate duplicates Z: 7 3.281 1.286 0.508 0.338 0.833 0.500 N 0.988 Z: 11 7.300 1.625 0.325 0.631 0.800 0.500 CB 1.185 11 residues pruned to eliminate duplicates Z: 6 3.184 1.411 0.602 0.474 0.800 0.400 CB 0.809 Z: 22 22.253 2.039 0.423 0.658 0.952 0.524 CB 1.518 22 residues pruned to eliminate duplicates Z: 8 10.024 1.827 0.259 0.864 1.000 1.000 CB 1.207 8 residues pruned to eliminate duplicates Z: 8 15.815 2.005 0.769 0.877 1.000 0.857 CB 1.224 9 residues pruned to eliminate duplicates Z: 11 19.352 2.037 0.586 0.864 0.900 0.700 CA 1.543 11 residues pruned to eliminate duplicates Z: 14 4.492 1.620 0.367 0.261 0.846 0.538 CB 0.873 Z: 6 2.479 1.260 0.281 0.594 0.800 0.400 CB 0.784 Z: 10 10.308 1.463 0.790 0.876 1.000 0.889 CB 0.953 10 residues pruned to eliminate duplicates Z: 13 11.024 1.727 0.181 0.818 1.000 0.833 CB 1.184 13 residues pruned to eliminate duplicates Z: 13 5.667 1.640 0.328 0.229 0.833 0.500 N 1.236 12 residues pruned to eliminate duplicates 7 1.792 1.241 0.505 0.238 0.833 0.667 O 0.637 ? Z: 13 2.945 1.280 0.462 0.236 0.750 0.250 CB 0.823 Z: 6 4.097 1.132 0.874 0.615 0.800 0.600 CA 0.969 Z: 8 7.186 1.722 0.568 0.850 1.000 0.571 CB 0.745 8 residues pruned to eliminate duplicates Z: 13 21.868 1.904 0.557 0.773 1.000 0.750 CA 1.672 13 residues pruned to eliminate duplicates Z: 9 5.073 1.577 0.652 0.283 0.750 0.500 CB 1.172 Z: 13 16.985 2.096 0.720 0.586 0.833 0.750 N 1.502 13 residues pruned to eliminate duplicates Z: 8 2.992 1.478 0.390 0.291 0.857 0.286 CB 0.812 Z: 8 5.459 1.463 0.257 0.533 0.857 0.429 CB 1.268 Z: 10 13.516 1.557 0.718 0.908 1.000 0.778 CB 1.196 10 residues pruned to eliminate duplicates Z: 14 6.686 1.791 0.565 0.394 0.769 0.385 CB 0.962 14 residues pruned to eliminate duplicates Z: 18 7.524 1.536 0.667 0.344 0.824 0.471 N 1.026 Z: 7 3.675 1.509 0.153 0.603 0.833 0.667 CB 0.938 Z: 11 6.964 1.770 0.488 0.452 0.700 0.400 CB 1.254 11 residues pruned to eliminate duplicates Z: 6 4.857 1.421 0.533 0.567 1.000 0.600 CB 0.935 6 residues pruned to eliminate duplicates Z: 8 8.694 1.489 0.426 0.782 1.000 0.857 CB 1.208 Z: 7 4.689 1.643 0.189 0.687 0.833 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 11 7.345 1.864 0.137 0.549 0.900 0.800 CB 1.161 11 residues pruned to eliminate duplicates Z: 9 8.081 1.611 0.731 0.512 0.750 0.625 CB 1.350 6 residues pruned to eliminate duplicates Z: 6 5.954 1.589 0.275 0.523 1.000 0.600 CB 1.286 16 residues pruned to eliminate duplicates Z: 10 5.558 1.683 0.308 0.360 0.778 0.556 CB 1.258 10 residues pruned to eliminate duplicates Z: 10 6.221 1.402 0.330 0.508 1.000 0.778 CB 1.104 Z: 7 4.224 1.536 0.139 0.445 0.833 0.500 CA 1.252 Z: 11 9.184 1.502 0.343 0.893 1.000 0.800 CB 1.033 11 residues pruned to eliminate duplicates Z: 8 4.431 1.462 0.495 0.524 0.857 0.429 CB 0.873 8 residues pruned to eliminate duplicates Z: 7 4.772 1.411 0.167 0.840 1.000 0.667 CB 0.883 7 residues pruned to eliminate duplicates Z: 9 10.704 1.574 0.878 0.830 1.000 0.500 CB 0.963 9 residues pruned to eliminate duplicates Z: 10 2.156 1.280 0.144 0.289 0.778 0.778 CB 0.800 Z: 6 5.856 1.465 1.184 0.442 1.000 0.600 O 0.869 6 residues pruned to eliminate duplicates Z: 10 16.622 2.016 0.796 0.886 1.000 0.667 CB 1.104 10 residues pruned to eliminate duplicates Z: 6 2.332 1.295 0.286 0.660 0.800 0.800 CB 0.675 Z: 8 2.107 1.290 0.379 0.253 0.857 0.286 CB 0.694 Z: 6 4.564 1.279 0.730 0.839 0.800 0.600 CA 0.861 5 residues pruned to eliminate duplicates Z: 6 2.513 1.503 0.303 0.506 1.000 0.400 CB 0.570 Z: 11 6.948 1.523 0.680 0.646 0.800 0.700 CB 0.936 11 residues pruned to eliminate duplicates 6 0.577 0.712 0.489 0.648 1.000 0.800 O 0.212 ? Z: 7 11.737 1.989 0.958 0.676 0.833 0.500 CB 1.255 7 residues pruned to eliminate duplicates Z: 9 11.210 1.681 0.715 0.765 0.875 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 15 9.902 1.554 0.562 0.570 0.929 0.714 CA 1.097 22 residues pruned to eliminate duplicates 6 1.987 1.017 0.354 0.615 0.800 0.400 O 0.723 ? Z: 9 9.221 1.582 0.499 0.888 1.000 0.750 CB 0.990 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 10.963 1.819 0.653 0.751 0.875 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 8 9.543 1.932 0.697 0.684 0.714 0.714 CA 1.301 8 residues pruned to eliminate duplicates Z: 15 9.760 1.716 0.477 0.837 1.000 0.643 CB 0.770 22 residues pruned to eliminate duplicates Z: 8 8.553 1.869 0.427 0.864 0.857 0.714 CB 1.037 8 residues pruned to eliminate duplicates Z: 10 3.115 1.602 0.662 0.190 0.556 0.444 CB 1.017 10 residues pruned to eliminate duplicates Z: 9 7.630 1.805 0.533 0.772 0.875 0.875 CB 0.876 9 residues pruned to eliminate duplicates Z: 9 11.517 1.846 0.606 0.878 1.000 1.000 CB 0.997 9 residues pruned to eliminate duplicates Z: 6 6.202 1.924 0.069 0.863 0.800 0.800 CB 1.237 6 residues pruned to eliminate duplicates Z: 6 7.580 1.936 0.282 0.864 1.000 0.800 CB 1.001 6 residues pruned to eliminate duplicates Z: 7 8.305 1.879 0.288 0.833 1.000 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 7 6.132 1.762 0.651 0.785 0.667 0.000 CB 1.005 7 residues pruned to eliminate duplicates Z: 9 6.949 1.810 0.152 0.399 0.875 0.500 N 1.498 17 residues pruned to eliminate duplicates Z: 8 10.343 1.878 0.614 0.714 0.857 0.429 CA 1.239 8 residues pruned to eliminate duplicates Z: 8 13.529 1.887 0.704 0.700 1.000 0.714 CA 1.325 8 residues pruned to eliminate duplicates Z: 9 5.579 1.764 0.115 0.638 0.875 0.375 CB 1.007 9 residues pruned to eliminate duplicates Z: 8 10.605 1.933 0.590 0.665 0.857 0.714 CA 1.306 8 residues pruned to eliminate duplicates Z: 12 9.684 1.874 0.410 0.446 0.909 0.455 N 1.284 12 residues pruned to eliminate duplicates Z: 6 4.805 1.576 0.441 0.474 1.000 0.200 CA 0.971 6 residues pruned to eliminate duplicates Z: 14 10.640 1.755 0.431 0.536 1.000 0.385 N 1.135 Z: 7 6.125 1.673 0.518 0.418 1.000 0.500 CA 1.073 7 residues pruned to eliminate duplicates Z: 9 8.930 1.908 0.401 0.582 0.750 0.500 CA 1.455 9 residues pruned to eliminate duplicates Z: 13 9.870 1.799 0.469 0.523 0.833 0.417 N 1.265 25 residues pruned to eliminate duplicates Z: 6 3.316 1.846 0.235 0.274 0.800 0.600 CA 1.051 6 residues pruned to eliminate duplicates Z: 10 9.184 1.933 0.364 0.392 0.778 0.667 CB 1.674 10 residues pruned to eliminate duplicates Z: 7 11.231 2.290 0.330 0.462 0.833 0.667 CA 1.878 10 residues pruned to eliminate duplicates 6 1.845 1.680 0.866 0.271 0.400 0.200 N 0.853 ? Z: 6 8.829 1.892 0.407 0.470 1.000 0.800 O 1.529 6 residues pruned to eliminate duplicates Z: 17 23.274 2.188 0.476 0.696 0.875 0.625 CB 1.722 17 residues pruned to eliminate duplicates Z: 18 26.111 2.077 0.555 0.706 0.941 0.765 CB 1.727 18 residues pruned to eliminate duplicates Z: 22 25.093 2.122 0.504 0.664 0.952 0.810 CB 1.548 22 residues pruned to eliminate duplicates Z: 21 24.159 2.106 0.570 0.677 0.850 0.850 CB 1.634 21 residues pruned to eliminate duplicates Z: 27 19.571 1.832 0.652 0.567 0.808 0.692 CB 1.472 27 residues pruned to eliminate duplicates Z: 17 18.190 2.159 0.326 0.622 0.875 0.688 CB 1.619 17 residues pruned to eliminate duplicates Z: 17 24.358 2.173 0.579 0.691 0.938 0.750 CB 1.590 17 residues pruned to eliminate duplicates Z: 21 8.591 1.613 0.640 0.293 0.700 0.300 CB 1.308 22 residues pruned to eliminate duplicates Z: 12 21.976 2.174 0.299 0.846 1.000 0.636 CB 1.744 12 residues pruned to eliminate duplicates Z: 20 25.246 2.126 0.386 0.682 0.947 0.737 CB 1.755 20 residues pruned to eliminate duplicates Z: 13 17.880 2.090 0.342 0.702 0.917 0.667 CB 1.671 13 residues pruned to eliminate duplicates Z: 17 26.494 2.181 0.376 0.754 0.938 0.812 CB 1.878 17 residues pruned to eliminate duplicates Z: 23 23.530 2.019 0.407 0.632 0.955 0.636 CB 1.634 23 residues pruned to eliminate duplicates Z: 23 20.268 2.093 0.308 0.631 0.909 0.682 CB 1.535 23 residues pruned to eliminate duplicates Z: 6 3.271 1.798 -0.033 0.455 1.000 0.600 CB 0.882 Z: 16 26.004 1.965 0.940 0.710 0.933 0.667 N 1.560 16 residues pruned to eliminate duplicates Z: 12 26.940 2.163 0.850 0.718 0.909 0.545 CA 1.832 12 residues pruned to eliminate duplicates Z: 17 23.777 2.107 0.619 0.632 0.938 0.562 CA 1.642 17 residues pruned to eliminate duplicates Z: 16 26.209 2.165 0.824 0.674 0.867 0.600 CA 1.684 16 residues pruned to eliminate duplicates Z: 13 20.529 2.018 0.633 0.739 0.833 0.500 O 1.742 13 residues pruned to eliminate duplicates Z: 14 23.382 2.108 0.694 0.685 0.923 0.462 CA 1.660 14 residues pruned to eliminate duplicates Z: 17 25.045 2.109 0.636 0.661 0.938 0.438 CA 1.667 17 residues pruned to eliminate duplicates Z: 12 26.515 2.161 0.654 0.859 0.909 0.455 CA 1.811 12 residues pruned to eliminate duplicates Z: 18 20.197 2.047 0.460 0.582 0.882 0.294 CB 1.716 18 residues pruned to eliminate duplicates Z: 6 3.827 1.750 0.463 0.373 0.600 0.000 CB 1.276 6 residues pruned to eliminate duplicates Z: 25 22.020 1.977 0.511 0.589 0.875 0.500 CB 1.580 32 residues pruned to eliminate duplicates Z: 9 14.527 1.819 0.869 0.766 0.875 0.375 CA 1.364 9 residues pruned to eliminate duplicates Z: 6 5.285 1.644 0.705 0.407 1.000 0.200 N 0.930 Z: 11 12.952 1.928 0.278 0.749 1.000 0.700 CB 1.331 11 residues pruned to eliminate duplicates Z: 12 14.698 1.916 0.396 0.818 0.909 0.727 CB 1.383 11 residues pruned to eliminate duplicates Z: 13 11.234 1.766 0.267 0.799 0.917 0.667 CB 1.217 13 residues pruned to eliminate duplicates Z: 12 13.049 1.929 0.442 0.695 1.000 0.818 CB 1.183 12 residues pruned to eliminate duplicates Z: 15 10.481 1.790 0.301 0.507 0.929 0.643 CB 1.286 15 residues pruned to eliminate duplicates Z: 6 6.443 1.857 0.032 0.710 1.000 0.800 CB 1.243 7 residues pruned to eliminate duplicates Z: 14 11.911 1.831 0.458 0.702 0.923 0.769 CB 1.115 14 residues pruned to eliminate duplicates Z: 13 11.452 1.821 0.274 0.664 1.000 0.667 CB 1.224 13 residues pruned to eliminate duplicates Z: 14 10.613 1.785 0.397 0.653 0.923 0.692 CB 1.109 14 residues pruned to eliminate duplicates Z: 11 10.943 1.942 0.566 0.738 0.900 0.600 CB 1.021 11 residues pruned to eliminate duplicates Z: 9 8.760 2.033 0.697 0.743 0.875 0.500 CB 0.826 9 residues pruned to eliminate duplicates Z: 12 9.994 1.926 0.440 0.701 0.909 0.727 CB 0.996 12 residues pruned to eliminate duplicates Z: 24 14.996 1.825 0.321 0.480 0.913 0.652 CB 1.451 22 residues pruned to eliminate duplicates Z: 10 12.283 2.025 0.791 0.737 0.889 0.333 CB 1.026 10 residues pruned to eliminate duplicates Z: 23 17.989 1.836 0.729 0.478 0.955 0.545 CB 1.294 23 residues pruned to eliminate duplicates Z: 34 18.419 1.887 0.575 0.572 0.879 0.424 CB 1.145 36 residues pruned to eliminate duplicates Z: 16 11.553 1.711 0.695 0.759 0.867 0.267 CB 0.942 16 residues pruned to eliminate duplicates Z: 14 10.303 1.837 0.661 0.583 0.769 0.154 CB 1.125 14 residues pruned to eliminate duplicates Z: 20 18.712 1.952 0.591 0.599 0.947 0.526 CB 1.327 20 residues pruned to eliminate duplicates Z: 19 6.932 1.619 0.394 0.254 0.889 0.722 N 1.080 19 residues pruned to eliminate duplicates Z: 10 4.953 1.675 0.187 0.368 0.778 0.444 N 1.231 10 residues pruned to eliminate duplicates Z: 14 8.606 1.717 0.366 0.416 0.923 0.462 N 1.205 14 residues pruned to eliminate duplicates Z: 20 11.556 1.690 0.500 0.478 0.842 0.526 CB 1.270 27 residues pruned to eliminate duplicates Z: 6 5.924 1.591 0.970 0.429 0.800 0.400 N 1.138 6 residues pruned to eliminate duplicates Z: 14 7.474 1.651 0.462 0.288 0.846 0.462 CA 1.287 14 residues pruned to eliminate duplicates Z: 9 12.404 1.974 0.331 0.780 0.875 0.625 N 1.491 9 residues pruned to eliminate duplicates Z: 10 10.823 1.905 0.502 0.703 0.778 0.667 CA 1.348 10 residues pruned to eliminate duplicates Z: 11 8.876 1.840 0.331 0.595 0.900 0.800 CB 1.163 11 residues pruned to eliminate duplicates Z: 8 12.225 1.917 0.303 0.782 1.000 0.714 CA 1.443 8 residues pruned to eliminate duplicates Z: 16 7.923 1.575 0.358 0.431 0.800 0.667 CB 1.285 16 residues pruned to eliminate duplicates Z: 6 2.973 1.571 0.197 0.291 0.800 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 10 10.061 1.854 0.258 0.723 0.889 0.778 CA 1.322 10 residues pruned to eliminate duplicates Z: 14 14.084 2.004 0.423 0.605 0.923 0.769 CA 1.343 14 residues pruned to eliminate duplicates Z: 15 18.925 1.960 0.613 0.612 0.929 0.714 CA 1.549 15 residues pruned to eliminate duplicates Z: 16 20.458 2.031 0.580 0.601 0.933 0.667 CB 1.602 16 residues pruned to eliminate duplicates Z: 14 18.897 2.038 0.493 0.587 0.923 0.692 N 1.718 14 residues pruned to eliminate duplicates Z: 14 19.251 2.104 0.600 0.509 0.923 0.692 N 1.702 14 residues pruned to eliminate duplicates Z: 12 19.397 2.197 0.399 0.594 1.000 0.636 CA 1.739 12 residues pruned to eliminate duplicates Z: 14 18.147 2.082 0.559 0.539 0.923 0.692 N 1.617 14 residues pruned to eliminate duplicates Z: 13 16.475 2.124 0.454 0.460 0.917 0.500 N 1.749 13 residues pruned to eliminate duplicates Z: 12 20.855 2.176 0.550 0.622 1.000 0.636 CA 1.661 12 residues pruned to eliminate duplicates Z: 14 20.188 2.107 0.699 0.532 0.923 0.615 N 1.642 14 residues pruned to eliminate duplicates Z: 14 23.923 2.083 0.807 0.550 0.923 0.615 N 1.819 14 residues pruned to eliminate duplicates Z: 7 3.840 1.563 0.360 0.282 0.833 0.333 N 1.131 7 residues pruned to eliminate duplicates Z: 12 15.896 2.106 0.503 0.512 0.909 0.636 CB 1.646 12 residues pruned to eliminate duplicates Z: 13 19.464 2.184 0.645 0.522 0.917 0.667 CB 1.670 13 residues pruned to eliminate duplicates Z: 6 2.332 1.528 0.005 0.715 0.600 0.600 O 0.931 6 residues pruned to eliminate duplicates Z: 6 4.839 1.301 0.296 0.765 1.000 0.600 CA 1.015 5 residues pruned to eliminate duplicates Z: 7 4.748 1.536 0.318 0.478 1.000 1.000 CA 0.979 7 residues pruned to eliminate duplicates Z: 13 8.348 1.722 0.432 0.369 0.833 0.500 CB 1.350 21 residues pruned to eliminate duplicates Z: 11 6.396 1.736 0.021 0.496 0.900 0.600 CA 1.273 11 residues pruned to eliminate duplicates Z: 10 5.558 1.765 0.094 0.501 0.778 0.667 N 1.233 10 residues pruned to eliminate duplicates Z: 6 7.655 1.870 0.255 0.798 1.000 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 8 5.138 1.638 0.395 0.576 0.857 0.714 CB 0.922 8 residues pruned to eliminate duplicates Z: 7 6.107 1.704 0.277 0.648 1.000 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 16 9.962 1.803 0.380 0.510 0.800 0.533 CB 1.280 28 residues pruned to eliminate duplicates Z: 6 3.119 1.468 0.367 0.323 0.800 0.600 CB 1.056 Z: 6 4.855 1.411 0.763 0.418 0.800 0.600 CB 1.188 260 residues left after pruning, divided into chains as follows: A: 21 B: 7 C: 9 D: 11 E: 6 F: 7 G: 10 H: 14 I: 16 J: 8 K: 7 L: 6 M: 24 N: 14 O: 32 P: 14 Q: 7 R: 6 S: 22 T: 19 CC for partial structure against native data = 21.69 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2534 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 516 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 31.109 2.207 0.825 0.939 1.000 0.643 CB 1.435 B: 8 10.556 2.019 0.697 0.402 0.714 0.429 CA 1.806 C: 22 27.525 2.207 0.524 0.622 0.952 0.619 CB 1.671 D: 15 15.848 1.985 0.834 0.508 0.857 0.643 CB 1.347 E: 10 15.300 2.147 0.174 0.890 1.000 0.778 N 1.457 F: 25 21.807 2.051 0.451 0.614 0.917 0.708 CB 1.465 25 residues pruned to eliminate duplicates G: 8 18.738 2.057 0.623 0.837 1.000 0.857 CA 1.588 H: 16 22.528 2.071 0.665 0.631 0.933 0.667 CB 1.597 16 residues pruned to eliminate duplicates I: 18 28.210 2.027 0.989 0.918 1.000 0.706 CB 1.197 16 residues pruned to eliminate duplicates J: 8 10.751 1.889 0.955 0.439 0.857 0.714 CB 1.367 K: 12 23.392 2.238 0.579 0.828 0.909 0.727 CA 1.653 L: 9 15.386 2.171 0.386 0.804 1.000 0.625 N 1.387 9 residues pruned to eliminate duplicates M: 8 14.860 2.102 0.361 0.832 0.857 0.571 CB 1.719 N: 12 24.108 2.264 0.664 0.853 0.909 0.727 CB 1.569 13 residues pruned to eliminate duplicates O: 11 13.616 2.160 -0.069 0.790 1.000 0.600 CB 1.661 P: 12 10.555 1.945 0.220 0.448 0.909 0.727 O 1.556 8 residues pruned to eliminate duplicates Q: 6 5.710 2.069 0.761 0.355 0.600 0.600 CB 1.367 R: 13 28.155 2.112 0.758 0.881 0.917 0.667 N 1.729 12 residues pruned to eliminate duplicates S: 13 9.689 1.936 0.517 0.488 0.917 0.583 CB 1.052 13 residues pruned to eliminate duplicates T: 11 24.582 2.312 0.596 0.849 0.900 0.600 CB 1.735 11 residues pruned to eliminate duplicates U: 16 21.399 1.953 0.725 0.785 0.933 0.667 CB 1.367 V: 9 19.365 2.014 0.721 0.762 1.000 1.000 CB 1.566 8 residues pruned to eliminate duplicates W: 14 27.633 2.054 0.891 0.866 0.923 0.538 CA 1.565 13 residues pruned to eliminate duplicates X: 21 33.325 2.259 0.644 0.698 1.000 0.550 CB 1.675 22 residues pruned to eliminate duplicates Y: 17 25.443 2.068 0.804 0.924 1.000 0.562 CB 1.198 17 residues pruned to eliminate duplicates Z: 6 8.571 1.853 0.596 0.573 0.800 0.600 N 1.510 6 residues pruned to eliminate duplicates Z: 9 4.824 1.862 0.053 0.405 0.875 0.500 CB 1.098 Z: 15 21.958 2.192 0.510 0.596 0.929 0.643 CB 1.743 15 residues pruned to eliminate duplicates Z: 12 13.175 1.982 0.190 0.812 0.909 0.545 CB 1.412 10 residues pruned to eliminate duplicates Z: 17 27.071 2.053 0.814 0.904 1.000 0.938 CB 1.294 17 residues pruned to eliminate duplicates Z: 11 16.012 2.101 0.605 0.731 0.800 0.500 CB 1.525 10 residues pruned to eliminate duplicates Z: 10 17.655 2.102 0.322 0.887 1.000 1.000 N 1.528 10 residues pruned to eliminate duplicates Z: 12 15.582 2.054 0.063 0.798 1.000 0.818 CB 1.658 12 residues pruned to eliminate duplicates Z: 7 8.394 2.033 0.617 0.444 0.667 0.500 N 1.657 7 residues pruned to eliminate duplicates Z: 10 17.980 2.082 0.439 0.902 1.000 1.000 CA 1.427 10 residues pruned to eliminate duplicates Z: 12 25.908 2.075 0.710 0.842 1.000 0.818 CA 1.641 12 residues pruned to eliminate duplicates Z: 8 3.269 1.956 -0.083 0.503 0.857 0.429 CB 0.801 Z: 12 28.565 2.272 0.543 0.857 1.000 0.727 CA 1.810 12 residues pruned to eliminate duplicates Z: 16 12.380 1.727 0.217 0.787 0.933 0.600 CB 1.266 17 residues pruned to eliminate duplicates Z: 15 25.300 2.208 0.524 0.896 1.000 0.857 CB 1.439 15 residues pruned to eliminate duplicates Z: 7 3.181 1.957 -0.312 0.509 0.833 0.333 CB 1.147 7 residues pruned to eliminate duplicates Z: 11 25.497 2.314 0.541 0.789 1.000 0.600 CB 1.753 11 residues pruned to eliminate duplicates Z: 15 13.468 2.027 0.515 0.458 0.857 0.571 CB 1.427 14 residues pruned to eliminate duplicates Z: 12 18.976 1.875 0.649 0.874 1.000 0.727 CB 1.347 Z: 12 17.556 2.203 0.215 0.855 0.818 0.545 N 1.784 12 residues pruned to eliminate duplicates Z: 11 26.900 2.012 1.100 0.870 1.000 0.800 CB 1.470 12 residues pruned to eliminate duplicates Z: 8 9.539 1.849 0.439 0.514 0.857 0.714 N 1.559 Z: 15 24.693 2.007 0.715 0.878 0.929 0.929 CB 1.499 16 residues pruned to eliminate duplicates Z: 8 11.065 2.023 0.426 0.566 1.000 0.714 CA 1.359 Z: 16 23.114 2.105 0.431 0.927 1.000 1.000 CA 1.388 16 residues pruned to eliminate duplicates Z: 8 8.143 2.015 0.206 0.628 0.857 0.714 CA 1.311 Z: 17 6.499 1.732 0.155 0.343 0.875 0.438 CB 1.101 Z: 6 17.364 2.060 0.736 0.871 1.000 0.800 N 1.584 6 residues pruned to eliminate duplicates Z: 10 8.193 1.642 0.575 0.528 0.778 0.556 N 1.321 Z: 9 14.347 2.020 0.497 0.820 0.875 0.500 CA 1.452 7 residues pruned to eliminate duplicates Z: 11 23.093 2.158 0.617 0.801 1.000 0.400 CB 1.609 13 residues pruned to eliminate duplicates Z: 15 16.282 1.963 0.674 0.795 0.786 0.500 CB 1.301 15 residues pruned to eliminate duplicates Z: 10 10.247 1.779 0.333 0.818 0.889 0.444 CB 1.230 10 residues pruned to eliminate duplicates Z: 17 27.711 2.088 1.094 0.892 1.000 0.312 CB 1.139 17 residues pruned to eliminate duplicates Z: 10 17.467 2.017 0.375 0.887 1.000 0.778 CB 1.514 10 residues pruned to eliminate duplicates Z: 13 24.451 2.096 0.724 0.814 0.917 0.667 CA 1.621 13 residues pruned to eliminate duplicates Z: 9 10.378 1.779 0.401 0.781 1.000 0.750 CB 1.149 Z: 10 17.759 1.889 0.679 0.875 1.000 0.333 CA 1.357 9 residues pruned to eliminate duplicates Z: 10 19.693 2.086 1.151 0.688 0.889 0.889 CB 1.385 12 residues pruned to eliminate duplicates Z: 9 12.474 2.015 0.449 0.720 0.875 0.750 CA 1.415 9 residues pruned to eliminate duplicates Z: 6 11.258 2.006 0.140 0.769 1.000 0.800 CA 1.734 6 residues pruned to eliminate duplicates Z: 8 9.466 1.738 0.467 0.727 1.000 0.714 CB 1.144 Z: 11 21.175 1.962 0.767 0.860 1.000 0.600 CB 1.420 11 residues pruned to eliminate duplicates Z: 11 20.147 2.174 0.719 0.797 0.800 0.300 CB 1.643 11 residues pruned to eliminate duplicates Z: 9 21.379 2.174 0.634 0.867 1.000 0.750 CB 1.556 9 residues pruned to eliminate duplicates Z: 10 16.398 2.057 0.707 0.828 0.889 0.778 N 1.319 10 residues pruned to eliminate duplicates Z: 10 10.994 1.987 0.375 0.444 1.000 0.556 CB 1.421 Z: 8 5.733 1.789 0.423 0.446 0.714 0.714 CB 1.260 8 residues pruned to eliminate duplicates Z: 17 24.714 2.046 0.860 0.867 1.000 0.750 CB 1.188 17 residues pruned to eliminate duplicates Z: 6 10.341 1.825 0.669 0.614 1.000 0.600 N 1.363 Z: 9 15.311 1.926 0.580 0.850 1.000 0.750 CA 1.318 10 residues pruned to eliminate duplicates Z: 12 20.607 2.103 0.914 0.816 0.909 0.364 CB 1.291 12 residues pruned to eliminate duplicates Z: 8 10.684 1.809 0.489 0.672 1.000 0.571 CB 1.278 Z: 8 10.284 1.854 0.685 0.646 0.857 0.714 N 1.267 9 residues pruned to eliminate duplicates Z: 11 6.805 1.831 0.405 0.468 0.900 0.600 CB 0.961 8 residues pruned to eliminate duplicates Z: 6 5.146 1.661 1.100 0.296 0.800 0.600 N 1.036 Z: 10 16.139 2.032 0.510 0.772 1.000 0.778 CA 1.378 10 residues pruned to eliminate duplicates Z: 10 19.991 2.123 0.514 0.807 1.000 0.556 N 1.586 10 residues pruned to eliminate duplicates Z: 10 13.851 2.023 0.275 0.876 1.000 0.778 CA 1.301 10 residues pruned to eliminate duplicates Z: 8 6.899 1.878 0.025 0.654 1.000 0.857 N 1.174 Z: 11 22.010 1.978 0.689 0.927 1.000 0.800 CB 1.460 10 residues pruned to eliminate duplicates Z: 8 3.904 1.552 0.525 0.398 0.857 0.714 CB 0.810 Z: 11 14.524 2.295 0.547 0.805 0.600 0.400 CB 1.652 11 residues pruned to eliminate duplicates Z: 8 14.675 2.054 0.518 0.726 1.000 0.571 CA 1.451 8 residues pruned to eliminate duplicates Z: 12 21.993 2.243 0.347 0.823 1.000 0.727 CA 1.660 12 residues pruned to eliminate duplicates Z: 28 17.353 1.971 0.666 0.602 0.815 0.519 CB 1.133 28 residues pruned to eliminate duplicates Z: 9 2.124 1.728 -0.107 0.320 0.625 0.125 CB 0.949 9 residues pruned to eliminate duplicates Z: 11 16.950 2.188 0.133 0.884 1.000 0.900 CB 1.563 11 residues pruned to eliminate duplicates Z: 10 16.046 2.061 0.413 0.857 1.000 0.778 N 1.353 10 residues pruned to eliminate duplicates Z: 10 20.895 2.110 0.783 0.833 0.889 0.333 CB 1.563 10 residues pruned to eliminate duplicates Z: 9 8.756 1.944 0.343 0.506 0.875 0.375 CA 1.347 10 residues pruned to eliminate duplicates Z: 10 6.511 1.728 0.358 0.447 0.889 0.667 CB 1.099 9 residues pruned to eliminate duplicates Z: 11 5.760 1.549 0.786 0.282 0.700 0.600 N 1.202 Z: 7 4.379 1.409 0.518 0.593 0.667 0.667 N 1.147 Z: 17 26.311 2.054 0.702 0.882 1.000 0.750 CB 1.362 17 residues pruned to eliminate duplicates Z: 20 11.893 1.826 0.764 0.411 0.737 0.579 CB 1.261 18 residues pruned to eliminate duplicates Z: 14 29.398 2.001 0.990 0.908 0.923 0.846 CA 1.576 14 residues pruned to eliminate duplicates Z: 11 8.835 1.758 0.347 0.438 0.900 0.600 CB 1.398 19 residues pruned to eliminate duplicates Z: 16 18.807 1.904 0.477 0.796 0.933 0.667 CB 1.429 15 residues pruned to eliminate duplicates Z: 11 15.467 2.134 0.333 0.790 0.800 0.600 CB 1.666 11 residues pruned to eliminate duplicates Z: 11 10.518 1.816 0.575 0.464 0.800 0.500 CB 1.509 8 residues pruned to eliminate duplicates Z: 6 6.723 1.668 0.168 0.781 1.000 0.800 CB 1.205 Z: 9 8.508 1.690 0.599 0.739 1.000 0.625 CB 0.899 Z: 14 6.583 1.727 0.435 0.315 0.846 0.385 CB 1.068 15 residues pruned to eliminate duplicates Z: 17 22.192 2.061 0.874 0.872 1.000 0.438 CB 1.047 16 residues pruned to eliminate duplicates Z: 12 23.096 2.144 0.812 0.825 0.818 0.636 CB 1.654 12 residues pruned to eliminate duplicates Z: 7 11.926 1.859 0.550 0.666 1.000 0.667 O 1.448 11 residues pruned to eliminate duplicates Z: 11 13.263 2.027 0.646 0.798 0.900 0.800 CA 1.076 11 residues pruned to eliminate duplicates Z: 18 24.029 2.032 0.556 0.859 1.000 0.882 CB 1.356 18 residues pruned to eliminate duplicates Z: 12 10.071 1.597 0.682 0.541 0.909 0.545 N 1.195 Z: 8 10.939 1.852 0.526 0.718 1.000 0.714 CB 1.201 8 residues pruned to eliminate duplicates Z: 11 23.207 2.284 0.330 0.832 1.000 0.400 CA 1.815 11 residues pruned to eliminate duplicates Z: 10 12.168 1.691 0.778 0.880 0.889 0.556 CA 1.100 10 residues pruned to eliminate duplicates Z: 7 6.410 1.742 0.373 0.655 1.000 0.667 CB 0.947 Z: 12 19.527 1.849 0.459 0.864 1.000 0.909 O 1.600 11 residues pruned to eliminate duplicates Z: 20 20.066 2.134 0.496 0.647 0.895 0.579 CB 1.405 20 residues pruned to eliminate duplicates Z: 9 11.842 1.885 0.343 0.892 1.000 1.000 CA 1.188 9 residues pruned to eliminate duplicates Z: 12 16.137 2.082 0.118 0.754 1.000 0.727 CB 1.667 12 residues pruned to eliminate duplicates 6 1.682 1.531 0.028 0.486 0.800 0.600 CB 0.605 ? Z: 13 8.072 1.604 0.507 0.423 0.750 0.333 CB 1.393 10 residues pruned to eliminate duplicates Z: 12 13.084 1.839 0.576 0.853 0.909 0.364 CB 1.107 12 residues pruned to eliminate duplicates 6 1.997 1.521 0.815 0.559 0.600 0.400 CB 0.509 ? Z: 8 2.724 1.702 0.174 0.254 0.714 0.429 CB 0.956 8 residues pruned to eliminate duplicates Z: 6 2.927 1.668 0.409 0.408 0.800 0.800 CB 0.767 Z: 10 20.197 2.085 0.469 0.876 1.000 0.556 CA 1.597 11 residues pruned to eliminate duplicates Z: 8 5.700 1.716 0.024 0.827 1.000 0.714 CB 0.924 8 residues pruned to eliminate duplicates Z: 10 8.696 1.727 0.323 0.699 0.889 0.889 CB 1.191 10 residues pruned to eliminate duplicates Z: 19 21.066 2.042 0.428 0.626 0.944 0.667 CB 1.601 15 residues pruned to eliminate duplicates Z: 7 6.351 1.569 0.340 0.667 1.000 0.833 N 1.057 Z: 7 4.403 1.581 0.616 0.414 1.000 0.333 CB 0.769 Z: 10 19.537 2.010 0.665 0.868 1.000 0.778 N 1.423 10 residues pruned to eliminate duplicates Z: 14 27.489 2.001 0.791 0.810 1.000 0.692 CB 1.624 14 residues pruned to eliminate duplicates Z: 12 26.889 2.118 0.871 0.864 0.909 0.727 CA 1.650 12 residues pruned to eliminate duplicates Z: 12 19.963 2.090 0.370 0.808 1.000 0.727 CB 1.607 12 residues pruned to eliminate duplicates Z: 7 8.264 1.661 0.269 0.792 1.000 0.500 CB 1.238 5 residues pruned to eliminate duplicates Z: 17 18.705 1.852 0.646 0.821 1.000 0.875 CA 1.161 17 residues pruned to eliminate duplicates Z: 16 21.162 2.074 0.740 0.893 0.933 0.600 CB 1.164 17 residues pruned to eliminate duplicates Z: 8 14.810 2.046 0.849 0.803 1.000 0.857 CA 1.136 9 residues pruned to eliminate duplicates Z: 12 12.896 1.758 0.482 0.727 1.000 0.909 CA 1.217 12 residues pruned to eliminate duplicates Z: 12 11.743 1.968 0.352 0.823 0.818 0.727 CB 1.228 12 residues pruned to eliminate duplicates Z: 9 8.959 1.843 0.482 0.621 0.750 0.625 CB 1.379 7 residues pruned to eliminate duplicates Z: 7 6.019 1.619 0.775 0.709 0.667 0.333 CB 1.060 Z: 10 15.135 1.875 0.782 0.679 0.889 0.889 CB 1.441 10 residues pruned to eliminate duplicates Z: 8 10.830 1.846 0.205 0.721 1.000 0.714 CA 1.507 8 residues pruned to eliminate duplicates Z: 12 4.973 1.553 0.383 0.375 0.636 0.455 N 1.254 Z: 8 12.972 1.898 0.763 0.653 0.857 0.714 N 1.483 8 residues pruned to eliminate duplicates Z: 15 22.668 1.973 0.812 0.925 0.929 0.786 CB 1.281 15 residues pruned to eliminate duplicates Z: 12 6.410 1.838 0.395 0.305 0.636 0.455 CB 1.471 14 residues pruned to eliminate duplicates Z: 17 23.560 2.009 1.031 0.859 0.938 0.688 CB 1.133 17 residues pruned to eliminate duplicates Z: 8 10.578 1.705 0.554 0.805 1.000 0.714 CB 1.156 8 residues pruned to eliminate duplicates Z: 12 22.070 2.149 0.554 0.850 1.000 0.818 CA 1.475 12 residues pruned to eliminate duplicates Z: 14 6.502 1.757 -0.042 0.501 0.923 0.692 CB 1.160 8 residues pruned to eliminate duplicates Z: 6 3.987 1.479 0.695 0.267 0.800 0.200 O 1.159 Z: 9 2.350 1.116 0.546 0.291 0.750 0.375 N 0.813 Z: 24 20.500 2.007 0.551 0.598 0.826 0.565 CA 1.514 25 residues pruned to eliminate duplicates Z: 10 14.884 2.001 0.379 0.817 0.889 0.667 CA 1.537 10 residues pruned to eliminate duplicates Z: 13 17.347 2.086 0.445 0.562 1.000 0.667 CB 1.565 13 residues pruned to eliminate duplicates Z: 15 14.940 1.876 0.619 0.768 0.857 0.714 CB 1.210 15 residues pruned to eliminate duplicates Z: 11 13.750 1.884 0.275 0.924 1.000 0.800 CB 1.271 11 residues pruned to eliminate duplicates Z: 14 23.680 1.978 0.782 0.827 1.000 0.692 CB 1.404 14 residues pruned to eliminate duplicates Z: 6 3.553 1.700 0.442 0.406 0.800 0.400 CB 0.895 Z: 19 24.833 2.051 0.462 0.675 1.000 0.722 CA 1.660 19 residues pruned to eliminate duplicates Z: 6 2.886 1.600 -0.283 0.638 1.000 0.600 O 0.988 Z: 9 20.154 2.141 0.521 0.866 1.000 0.625 CB 1.602 9 residues pruned to eliminate duplicates Z: 32 17.529 1.801 0.599 0.554 0.839 0.677 CB 1.237 32 residues pruned to eliminate duplicates Z: 11 17.045 1.863 0.520 0.875 1.000 0.500 N 1.384 11 residues pruned to eliminate duplicates Z: 16 24.623 1.866 0.775 0.833 1.000 0.933 CA 1.440 16 residues pruned to eliminate duplicates Z: 15 26.378 2.010 0.789 0.880 0.929 0.857 CB 1.530 15 residues pruned to eliminate duplicates Z: 8 6.095 1.404 0.406 0.796 1.000 0.857 C 0.900 Z: 6 4.795 1.507 0.429 0.573 1.000 0.800 N 0.928 Z: 7 3.873 1.667 0.522 0.381 0.833 0.500 CB 0.848 6 residues pruned to eliminate duplicates Z: 9 8.504 1.639 0.775 0.755 1.000 0.750 CB 0.823 9 residues pruned to eliminate duplicates 6 1.982 1.159 0.362 0.457 0.800 0.600 C 0.733 ? Z: 11 21.989 2.235 0.585 0.898 0.900 0.500 CB 1.561 11 residues pruned to eliminate duplicates Z: 8 10.844 1.675 0.488 0.871 0.857 0.714 CB 1.399 8 residues pruned to eliminate duplicates Z: 7 2.369 1.161 0.564 0.426 0.667 0.500 O 0.862 Z: 26 25.314 2.040 0.647 0.655 0.840 0.640 CB 1.553 26 residues pruned to eliminate duplicates 7 1.955 1.457 0.416 0.246 0.667 0.167 CB 0.778 ? Z: 12 5.254 1.462 0.563 0.396 0.727 0.455 CA 1.063 7 residues pruned to eliminate duplicates Z: 12 16.765 2.025 0.237 0.861 0.909 0.727 CB 1.630 12 residues pruned to eliminate duplicates Z: 13 9.471 1.779 0.637 0.489 0.833 0.583 CB 1.138 12 residues pruned to eliminate duplicates Z: 15 16.810 1.914 0.553 0.719 0.929 0.643 CB 1.335 15 residues pruned to eliminate duplicates Z: 31 26.986 1.975 0.746 0.581 0.967 0.400 CB 1.368 32 residues pruned to eliminate duplicates Z: 16 21.399 2.042 0.535 0.574 0.933 0.867 CB 1.758 16 residues pruned to eliminate duplicates Z: 11 3.753 1.583 0.713 0.206 0.600 0.300 N 1.033 Z: 6 2.612 1.315 0.288 0.458 0.800 0.600 N 0.899 6 residues pruned to eliminate duplicates Z: 10 2.915 1.606 0.241 0.306 0.667 0.333 CB 0.907 Z: 28 19.598 1.974 0.722 0.557 0.889 0.519 CB 1.182 28 residues pruned to eliminate duplicates Z: 15 22.383 2.002 0.679 0.824 0.929 0.786 CB 1.447 15 residues pruned to eliminate duplicates Z: 13 5.779 1.611 0.454 0.375 0.667 0.500 CB 1.222 25 residues pruned to eliminate duplicates Z: 17 7.129 1.682 0.425 0.216 0.812 0.438 CA 1.277 26 residues pruned to eliminate duplicates Z: 6 2.393 1.601 0.061 0.760 1.000 1.000 CB 0.500 Z: 15 23.733 1.964 0.777 0.830 1.000 0.714 CB 1.367 15 residues pruned to eliminate duplicates Z: 17 19.364 1.959 0.541 0.918 1.000 0.688 CB 1.131 17 residues pruned to eliminate duplicates Z: 14 26.312 1.998 0.736 0.855 1.000 0.923 CA 1.553 14 residues pruned to eliminate duplicates Z: 11 17.860 2.196 0.752 0.643 0.900 0.800 CB 1.427 14 residues pruned to eliminate duplicates Z: 6 7.398 1.572 0.779 0.655 1.000 0.600 CB 1.024 Z: 12 6.884 1.737 0.435 0.330 0.818 0.545 CA 1.226 Z: 13 19.882 1.732 0.654 0.917 1.000 0.917 CB 1.414 13 residues pruned to eliminate duplicates Z: 11 12.511 1.824 0.269 0.701 1.000 0.700 N 1.424 11 residues pruned to eliminate duplicates Z: 7 3.068 1.304 0.175 0.441 0.833 0.500 O 1.043 Z: 15 6.411 1.621 0.430 0.293 0.786 0.643 CA 1.186 21 residues pruned to eliminate duplicates Z: 8 5.887 1.835 -0.005 0.604 0.857 0.714 CB 1.288 8 residues pruned to eliminate duplicates Z: 7 9.415 1.901 0.302 0.625 1.000 0.833 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 7.819 1.726 0.458 0.787 1.000 0.857 CB 0.913 Z: 8 2.222 1.317 1.103 0.472 0.857 0.429 CB 0.364 8 residues pruned to eliminate duplicates Z: 6 5.320 1.729 1.561 0.526 0.600 0.600 CB 0.873 6 residues pruned to eliminate duplicates 6 1.258 1.414 -0.027 0.503 0.800 0.800 CB 0.509 ? Z: 18 12.073 1.759 0.511 0.539 0.882 0.706 CB 1.202 22 residues pruned to eliminate duplicates Z: 6 4.557 1.508 0.618 0.570 1.000 0.400 CB 0.780 Z: 12 11.715 1.724 0.496 0.587 0.909 0.636 N 1.386 10 residues pruned to eliminate duplicates Z: 22 17.052 1.849 0.487 0.468 0.952 0.619 CA 1.467 25 residues pruned to eliminate duplicates 6 1.825 1.987 -0.285 0.471 0.800 0.600 CB 0.740 ? Z: 12 4.086 1.672 0.192 0.259 0.636 0.182 CB 1.280 12 residues pruned to eliminate duplicates Z: 11 6.146 1.420 0.709 0.386 0.800 0.500 CB 1.130 Z: 17 9.491 1.677 0.318 0.487 0.938 0.625 CB 1.160 16 residues pruned to eliminate duplicates Z: 23 23.522 1.978 0.634 0.688 1.000 0.818 CB 1.305 23 residues pruned to eliminate duplicates Z: 13 7.238 1.807 0.564 0.222 0.750 0.417 CB 1.365 Z: 26 25.600 1.965 0.621 0.683 0.960 0.600 CB 1.415 27 residues pruned to eliminate duplicates Z: 9 5.446 1.710 0.339 0.408 0.750 0.375 CB 1.235 Z: 16 9.691 1.629 0.579 0.419 0.933 0.400 CB 1.134 16 residues pruned to eliminate duplicates Z: 14 29.301 2.011 0.823 0.907 1.000 0.692 CB 1.575 14 residues pruned to eliminate duplicates Z: 8 7.632 1.797 0.326 0.442 1.000 0.857 CA 1.286 8 residues pruned to eliminate duplicates Z: 10 8.744 1.701 0.643 0.698 0.889 0.778 CB 0.979 10 residues pruned to eliminate duplicates Z: 11 4.117 1.552 0.380 0.298 0.700 0.400 CB 1.088 Z: 13 12.188 2.040 0.359 0.565 0.917 0.833 CB 1.299 Z: 8 7.178 1.738 0.260 0.539 1.000 0.571 CB 1.192 Z: 6 4.922 1.783 0.115 0.629 1.000 1.000 CB 0.981 Z: 7 4.499 1.502 0.265 0.474 0.833 0.500 N 1.191 6 1.403 1.234 0.446 0.315 0.600 0.400 CB 0.720 ? Z: 6 2.519 1.676 0.024 0.437 0.800 0.600 N 0.876 6 residues pruned to eliminate duplicates Z: 9 9.313 1.747 0.840 0.783 0.875 0.500 CA 0.912 9 residues pruned to eliminate duplicates Z: 9 11.216 1.763 0.399 0.764 1.000 0.750 CB 1.272 Z: 6 7.062 1.578 0.226 0.813 1.000 0.800 CA 1.243 4 residues pruned to eliminate duplicates Z: 12 7.468 1.628 0.146 0.565 0.909 0.636 CB 1.246 12 residues pruned to eliminate duplicates Z: 11 4.853 1.315 0.489 0.439 0.800 0.500 O 1.043 Z: 7 3.570 1.141 0.628 0.536 1.000 0.333 O 0.757 Z: 8 5.676 1.755 0.198 0.500 0.857 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 7 2.004 1.559 0.148 0.302 0.500 0.333 CB 1.140 Z: 8 4.697 1.411 0.750 0.385 0.857 0.429 CA 0.948 6 1.119 1.505 -0.078 0.324 0.400 0.200 CB 1.094 ? Z: 6 3.140 1.486 0.363 0.431 1.000 1.000 N 0.745 Z: 6 2.778 1.218 0.648 0.641 0.800 0.800 C 0.678 Z: 15 7.628 1.639 0.447 0.277 0.857 0.571 N 1.291 15 residues pruned to eliminate duplicates Z: 9 10.959 1.951 0.513 0.513 0.875 0.625 N 1.481 8 residues pruned to eliminate duplicates Z: 23 16.275 1.810 0.579 0.443 0.955 0.455 CB 1.349 23 residues pruned to eliminate duplicates Z: 29 20.349 1.957 0.655 0.659 0.821 0.607 CB 1.246 50 residues pruned to eliminate duplicates Z: 7 13.904 2.007 0.649 0.700 1.000 0.500 CA 1.428 7 residues pruned to eliminate duplicates Z: 9 9.637 1.781 0.506 0.488 0.875 0.625 C 1.469 10 residues pruned to eliminate duplicates Z: 13 4.219 1.508 0.418 0.330 0.667 0.167 N 1.029 9 residues pruned to eliminate duplicates Z: 10 3.701 1.407 0.326 0.412 0.889 0.556 CB 0.815 Z: 10 18.550 1.843 0.573 0.878 1.000 0.889 O 1.548 10 residues pruned to eliminate duplicates Z: 7 22.657 2.183 0.782 0.805 1.000 1.000 CA 1.822 7 residues pruned to eliminate duplicates Z: 14 6.662 1.768 0.187 0.387 0.846 0.538 CB 1.173 14 residues pruned to eliminate duplicates Z: 18 22.559 2.058 0.443 0.599 1.000 0.765 CB 1.676 18 residues pruned to eliminate duplicates Z: 9 16.495 2.057 0.684 0.843 0.875 0.500 N 1.432 9 residues pruned to eliminate duplicates Z: 7 8.648 1.747 0.511 0.644 1.000 0.833 CB 1.169 7 residues pruned to eliminate duplicates Z: 8 2.693 1.360 0.316 0.542 0.857 0.429 CB 0.637 Z: 10 4.601 1.626 0.314 0.385 0.667 0.556 CB 1.216 7 residues pruned to eliminate duplicates Z: 9 9.744 1.883 0.790 0.536 0.750 0.750 CB 1.316 9 residues pruned to eliminate duplicates Z: 7 3.494 1.815 -0.117 0.374 1.000 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 4.400 1.478 0.496 0.681 0.800 0.600 CB 0.942 Z: 7 3.150 1.331 0.756 0.242 0.667 0.500 CA 1.113 Using tripeptides from previous cycle as seeds Z: 7 6.187 1.585 0.723 0.390 1.000 0.333 CB 1.039 5 residues pruned to eliminate duplicates Z: 6 6.298 1.612 0.660 0.351 1.000 0.800 CA 1.236 Z: 6 9.906 1.849 0.740 0.410 1.000 0.600 N 1.514 4 residues pruned to eliminate duplicates Z: 8 5.625 1.635 0.363 0.483 1.000 0.857 CB 0.970 18 residues pruned to eliminate duplicates Z: 6 2.343 1.648 0.538 0.263 0.800 0.400 N 0.678 6 residues pruned to eliminate duplicates Z: 22 28.851 2.221 0.599 0.705 0.857 0.619 CB 1.717 21 residues pruned to eliminate duplicates Z: 13 27.930 2.273 0.516 0.726 1.000 0.667 CB 1.908 13 residues pruned to eliminate duplicates Z: 21 25.891 2.226 0.486 0.663 0.900 0.600 CB 1.672 21 residues pruned to eliminate duplicates Z: 21 32.153 2.206 0.638 0.639 1.000 0.700 CB 1.747 20 residues pruned to eliminate duplicates Z: 12 26.280 2.278 0.681 0.795 0.909 0.545 CA 1.758 12 residues pruned to eliminate duplicates Z: 22 28.525 2.203 0.563 0.684 0.905 0.762 CB 1.688 22 residues pruned to eliminate duplicates Z: 21 28.941 2.220 0.597 0.702 0.900 0.750 CB 1.687 21 residues pruned to eliminate duplicates Z: 22 31.530 2.197 0.764 0.662 0.905 0.667 CB 1.689 22 residues pruned to eliminate duplicates Z: 23 26.817 2.196 0.558 0.633 0.909 0.682 CB 1.622 23 residues pruned to eliminate duplicates Z: 19 34.339 2.375 0.567 0.734 0.944 0.833 CB 1.867 19 residues pruned to eliminate duplicates Z: 20 36.090 2.314 0.546 0.756 1.000 0.842 CB 1.843 20 residues pruned to eliminate duplicates Z: 23 25.486 2.139 0.482 0.627 0.909 0.727 CB 1.673 23 residues pruned to eliminate duplicates Z: 14 9.757 1.645 0.471 0.601 0.923 0.615 CB 1.101 8 residues pruned to eliminate duplicates Z: 7 9.505 1.876 0.394 0.727 1.000 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 15 7.958 1.638 0.382 0.549 0.857 0.571 CB 1.045 14 residues pruned to eliminate duplicates Z: 9 7.492 1.669 0.509 0.714 0.875 0.625 CB 0.990 9 residues pruned to eliminate duplicates Z: 7 7.561 1.955 0.252 0.677 0.833 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 11 13.164 1.907 0.333 0.668 0.900 0.800 CA 1.557 11 residues pruned to eliminate duplicates Z: 9 18.525 2.121 0.648 0.776 0.875 0.875 CB 1.679 9 residues pruned to eliminate duplicates Z: 11 12.934 1.931 0.615 0.605 0.800 0.600 CB 1.484 11 residues pruned to eliminate duplicates Z: 11 11.623 1.894 0.374 0.627 0.800 0.500 CA 1.567 10 residues pruned to eliminate duplicates Z: 10 17.004 1.913 0.514 0.806 1.000 0.667 CA 1.498 10 residues pruned to eliminate duplicates Z: 11 16.494 1.939 0.712 0.693 0.900 0.500 CA 1.463 11 residues pruned to eliminate duplicates Z: 11 17.927 1.936 0.534 0.800 0.900 0.800 N 1.632 11 residues pruned to eliminate duplicates Z: 10 17.146 2.103 0.429 0.796 1.000 0.667 N 1.467 10 residues pruned to eliminate duplicates Z: 10 18.450 2.068 0.639 0.816 1.000 0.778 N 1.379 10 residues pruned to eliminate duplicates Z: 10 17.680 2.181 0.308 0.821 1.000 0.667 CB 1.563 10 residues pruned to eliminate duplicates Z: 11 18.320 2.086 0.610 0.705 0.900 0.600 N 1.591 11 residues pruned to eliminate duplicates Z: 10 18.102 2.194 0.277 0.849 1.000 0.889 CB 1.597 10 residues pruned to eliminate duplicates Z: 10 19.586 2.203 0.383 0.845 1.000 0.889 CB 1.593 10 residues pruned to eliminate duplicates Z: 6 2.743 1.809 0.278 0.269 0.600 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 10 10.980 2.064 0.417 0.579 0.778 0.667 N 1.490 10 residues pruned to eliminate duplicates Z: 12 16.950 1.994 0.575 0.776 0.909 0.818 CA 1.403 12 residues pruned to eliminate duplicates Z: 7 2.547 1.447 0.609 0.333 0.667 0.500 CB 0.804 Z: 7 4.932 1.469 0.406 0.506 0.833 0.667 CB 1.163 7 residues pruned to eliminate duplicates Z: 8 9.724 1.800 0.330 0.524 1.000 0.286 CA 1.498 8 residues pruned to eliminate duplicates Z: 14 6.448 1.672 0.545 0.204 0.769 0.462 CA 1.278 14 residues pruned to eliminate duplicates Z: 12 6.050 1.642 0.538 0.365 0.727 0.455 CB 1.148 12 residues pruned to eliminate duplicates Z: 32 23.832 1.935 0.609 0.607 0.903 0.387 CA 1.375 13 residues pruned to eliminate duplicates Z: 10 20.822 2.057 0.607 0.842 1.000 0.556 CB 1.564 10 residues pruned to eliminate duplicates Z: 16 15.256 1.823 0.454 0.646 0.933 0.533 CB 1.389 16 residues pruned to eliminate duplicates Z: 13 15.548 1.853 0.647 0.641 1.000 0.667 CB 1.290 13 residues pruned to eliminate duplicates Z: 11 19.406 2.015 0.909 0.738 0.900 0.600 CA 1.432 11 residues pruned to eliminate duplicates Z: 10 17.696 2.032 0.862 0.727 0.889 0.444 CA 1.430 10 residues pruned to eliminate duplicates Z: 11 12.361 1.879 0.628 0.698 0.800 0.400 CA 1.333 11 residues pruned to eliminate duplicates Z: 12 16.974 1.914 0.850 0.712 0.818 0.455 CB 1.458 12 residues pruned to eliminate duplicates Z: 8 6.118 1.799 0.130 0.471 1.000 0.714 N 1.172 8 residues pruned to eliminate duplicates Z: 15 7.462 1.605 0.561 0.312 0.857 0.571 N 1.144 16 residues pruned to eliminate duplicates Z: 17 22.973 1.919 0.684 0.860 1.000 0.812 CB 1.307 17 residues pruned to eliminate duplicates Z: 17 19.191 1.959 0.609 0.765 0.938 0.750 CB 1.283 16 residues pruned to eliminate duplicates Z: 8 8.845 1.731 0.510 0.819 0.857 0.571 CB 1.131 9 residues pruned to eliminate duplicates Z: 15 24.609 2.023 0.663 0.867 1.000 0.929 CA 1.431 15 residues pruned to eliminate duplicates Z: 16 24.531 2.009 0.781 0.800 0.933 0.533 CB 1.459 16 residues pruned to eliminate duplicates Z: 18 21.260 1.907 0.719 0.728 0.941 0.588 CB 1.361 18 residues pruned to eliminate duplicates Z: 16 20.864 1.984 0.740 0.759 0.867 0.600 CB 1.431 16 residues pruned to eliminate duplicates Z: 17 21.064 1.933 0.883 0.764 0.938 0.688 CB 1.221 17 residues pruned to eliminate duplicates Z: 16 20.497 1.988 0.749 0.830 0.933 0.733 CB 1.227 16 residues pruned to eliminate duplicates Z: 8 8.175 2.003 0.580 0.443 0.714 0.429 CB 1.449 8 residues pruned to eliminate duplicates Z: 15 19.251 1.977 0.952 0.790 0.929 0.714 CB 1.113 15 residues pruned to eliminate duplicates Z: 17 19.179 1.897 0.837 0.738 0.812 0.500 CB 1.368 17 residues pruned to eliminate duplicates Z: 16 21.348 2.002 0.840 0.768 0.867 0.733 CB 1.361 16 residues pruned to eliminate duplicates Z: 16 23.005 2.001 0.936 0.831 0.867 0.667 CB 1.329 17 residues pruned to eliminate duplicates Z: 9 14.736 1.929 0.804 0.864 1.000 0.500 CA 1.097 9 residues pruned to eliminate duplicates Z: 11 11.441 1.844 0.445 0.694 0.900 0.500 CB 1.264 10 residues pruned to eliminate duplicates Z: 8 17.137 2.080 0.719 0.847 1.000 0.857 CA 1.345 9 residues pruned to eliminate duplicates Z: 10 14.959 1.849 0.731 0.872 0.889 0.556 CB 1.277 10 residues pruned to eliminate duplicates Z: 26 10.573 1.763 0.159 0.447 0.920 0.440 CB 1.188 18 residues pruned to eliminate duplicates Z: 6 2.823 1.716 0.131 0.253 0.800 0.400 CA 1.080 6 residues pruned to eliminate duplicates Z: 7 12.380 2.225 0.459 0.479 0.833 0.500 CA 1.907 7 residues pruned to eliminate duplicates Z: 9 10.217 2.137 0.403 0.353 0.875 0.625 CB 1.614 9 residues pruned to eliminate duplicates Z: 10 8.891 2.035 0.503 0.369 0.889 0.667 CB 1.255 13 residues pruned to eliminate duplicates Z: 6 5.090 1.777 0.397 0.235 1.000 0.600 CA 1.249 6 residues pruned to eliminate duplicates Z: 25 20.931 2.070 0.355 0.596 0.875 0.542 CA 1.589 25 residues pruned to eliminate duplicates Z: 32 20.272 1.948 0.482 0.524 0.903 0.581 CA 1.362 31 residues pruned to eliminate duplicates Z: 17 29.122 2.072 0.680 0.759 1.000 0.562 CA 1.661 19 residues pruned to eliminate duplicates Z: 12 31.521 2.220 0.792 0.868 1.000 0.818 CA 1.746 12 residues pruned to eliminate duplicates Z: 13 24.798 2.118 0.495 0.828 1.000 0.500 CB 1.703 13 residues pruned to eliminate duplicates Z: 26 22.230 2.049 0.538 0.519 0.920 0.320 CA 1.505 26 residues pruned to eliminate duplicates Z: 16 19.949 2.274 0.423 0.704 0.867 0.467 CA 1.524 16 residues pruned to eliminate duplicates Z: 19 19.249 2.055 0.480 0.642 0.833 0.556 CA 1.567 19 residues pruned to eliminate duplicates Z: 34 18.425 1.922 0.380 0.538 0.848 0.455 CA 1.373 34 residues pruned to eliminate duplicates Z: 16 21.888 2.202 0.461 0.709 0.933 0.400 CA 1.557 16 residues pruned to eliminate duplicates Z: 17 17.588 2.099 0.501 0.552 0.875 0.375 CA 1.517 17 residues pruned to eliminate duplicates Z: 18 23.962 2.145 0.452 0.694 0.941 0.471 CB 1.660 18 residues pruned to eliminate duplicates Z: 17 21.597 2.141 0.452 0.689 0.938 0.688 CA 1.557 17 residues pruned to eliminate duplicates Z: 18 24.937 2.117 0.591 0.699 0.941 0.529 CA 1.592 18 residues pruned to eliminate duplicates Z: 13 15.244 2.064 0.196 0.677 1.000 0.667 CB 1.514 13 residues pruned to eliminate duplicates Z: 13 11.841 2.086 0.092 0.661 0.833 0.583 CB 1.551 13 residues pruned to eliminate duplicates Z: 12 18.407 2.116 0.458 0.792 0.909 0.818 CB 1.531 12 residues pruned to eliminate duplicates Z: 17 12.212 1.920 0.399 0.479 0.875 0.562 CB 1.327 17 residues pruned to eliminate duplicates Z: 11 12.828 2.109 0.323 0.608 0.900 0.500 CB 1.458 11 residues pruned to eliminate duplicates Z: 11 12.129 2.179 0.333 0.600 0.800 0.300 CB 1.500 11 residues pruned to eliminate duplicates Z: 11 16.908 2.195 0.476 0.641 0.900 0.400 CB 1.606 11 residues pruned to eliminate duplicates Z: 13 12.549 2.035 0.523 0.577 0.750 0.500 CB 1.447 13 residues pruned to eliminate duplicates Z: 14 14.504 2.001 0.505 0.546 0.923 0.462 CB 1.384 14 residues pruned to eliminate duplicates Z: 12 18.030 2.080 0.380 0.753 1.000 0.818 CB 1.512 13 residues pruned to eliminate duplicates Z: 11 21.401 2.175 0.411 0.817 1.000 0.600 CB 1.674 11 residues pruned to eliminate duplicates Z: 11 16.064 2.040 0.536 0.709 0.900 0.600 CB 1.490 11 residues pruned to eliminate duplicates Z: 27 25.228 2.052 0.742 0.660 0.885 0.615 CB 1.349 27 residues pruned to eliminate duplicates Z: 15 29.612 2.222 0.656 0.911 1.000 0.929 CB 1.524 15 residues pruned to eliminate duplicates Z: 21 26.009 1.950 0.813 0.700 1.000 0.800 CA 1.371 21 residues pruned to eliminate duplicates Z: 29 26.310 1.940 0.603 0.689 1.000 0.857 CB 1.346 38 residues pruned to eliminate duplicates Z: 17 21.186 2.066 0.385 0.898 0.938 0.938 CB 1.413 17 residues pruned to eliminate duplicates Z: 20 24.742 2.006 0.646 0.780 1.000 0.895 CB 1.343 20 residues pruned to eliminate duplicates Z: 20 24.168 1.987 0.846 0.685 0.947 0.789 CB 1.346 20 residues pruned to eliminate duplicates Z: 19 23.502 2.006 0.712 0.713 0.944 0.889 CB 1.407 19 residues pruned to eliminate duplicates Z: 32 22.631 1.903 0.615 0.625 0.968 0.613 CB 1.215 32 residues pruned to eliminate duplicates Z: 29 21.871 1.985 0.699 0.581 0.929 0.571 CB 1.221 29 residues pruned to eliminate duplicates Z: 21 22.500 2.015 0.812 0.692 1.000 0.550 CB 1.156 21 residues pruned to eliminate duplicates Z: 29 27.998 2.009 0.906 0.650 0.964 0.500 CB 1.246 29 residues pruned to eliminate duplicates Z: 34 26.411 1.918 0.790 0.551 0.970 0.545 CB 1.314 34 residues pruned to eliminate duplicates Z: 25 26.555 1.965 0.906 0.622 0.917 0.500 CB 1.407 25 residues pruned to eliminate duplicates Z: 28 23.655 1.996 0.715 0.619 0.926 0.444 CB 1.283 28 residues pruned to eliminate duplicates Z: 35 27.879 1.960 0.724 0.642 1.000 0.529 CB 1.240 35 residues pruned to eliminate duplicates Z: 36 22.374 1.948 0.625 0.642 0.943 0.571 CB 1.109 35 residues pruned to eliminate duplicates Z: 6 6.962 1.748 0.411 0.433 1.000 0.400 CA 1.353 Z: 10 8.716 1.905 0.118 0.685 0.889 0.556 CB 1.296 16 residues pruned to eliminate duplicates Z: 33 22.383 1.990 0.687 0.532 0.906 0.562 CB 1.261 33 residues pruned to eliminate duplicates Z: 27 14.226 1.942 0.551 0.635 0.769 0.423 CB 1.061 27 residues pruned to eliminate duplicates Z: 35 22.476 1.971 0.697 0.654 0.882 0.647 CB 1.132 35 residues pruned to eliminate duplicates Z: 16 11.418 1.893 0.330 0.536 0.867 0.533 CB 1.305 16 residues pruned to eliminate duplicates Z: 19 12.237 1.822 0.314 0.517 0.889 0.611 CB 1.332 19 residues pruned to eliminate duplicates Z: 32 12.254 1.845 0.523 0.505 0.839 0.516 CB 0.929 32 residues pruned to eliminate duplicates Z: 17 13.829 1.852 0.455 0.523 0.938 0.625 CB 1.338 17 residues pruned to eliminate duplicates Z: 14 20.854 1.992 0.648 0.584 1.000 0.769 CA 1.626 13 residues pruned to eliminate duplicates Z: 6 5.487 1.538 0.453 0.392 1.000 0.800 CB 1.231 Z: 6 7.439 1.786 0.595 0.322 1.000 0.200 CB 1.421 11 residues pruned to eliminate duplicates Z: 10 6.527 1.568 0.580 0.410 0.889 0.556 CB 1.085 11 residues pruned to eliminate duplicates Z: 8 7.961 1.663 0.319 0.573 1.000 0.714 CA 1.278 8 residues pruned to eliminate duplicates Z: 14 11.848 1.962 0.656 0.395 0.846 0.538 CA 1.335 11 residues pruned to eliminate duplicates Z: 6 2.097 1.291 1.062 0.162 0.800 0.200 CA 0.666 Z: 6 3.200 1.441 0.381 0.371 1.000 0.600 CA 0.825 6 residues pruned to eliminate duplicates Z: 8 10.754 2.018 0.686 0.496 0.714 0.571 CB 1.680 11 residues pruned to eliminate duplicates Z: 6 2.653 1.252 0.523 0.509 0.800 0.200 CB 0.771 Z: 6 4.620 1.488 0.559 0.347 1.000 1.000 CB 1.051 6 residues pruned to eliminate duplicates Z: 13 10.366 1.861 0.503 0.408 0.917 0.333 CB 1.286 13 residues pruned to eliminate duplicates Z: 8 6.529 1.973 0.479 0.336 0.857 0.571 CA 1.181 8 residues pruned to eliminate duplicates 270 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 9 D: 11 E: 7 F: 22 G: 13 H: 23 I: 10 J: 7 K: 15 L: 7 M: 8 N: 28 O: 12 P: 43 Q: 14 R: 16 S: 7 CC for partial structure against native data = 23.43 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.468, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.586, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.585, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.582, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2448 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 499 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 26.566 2.206 0.396 0.615 0.955 0.591 CB 1.729 B: 16 22.103 2.141 0.853 0.880 0.867 0.400 CB 1.203 C: 15 27.164 2.126 0.748 0.853 0.929 0.714 CB 1.555 D: 16 27.589 2.034 0.766 0.871 1.000 0.867 CB 1.447 15 residues pruned to eliminate duplicates E: 22 27.052 2.222 0.444 0.612 0.952 0.619 CB 1.737 22 residues pruned to eliminate duplicates F: 22 32.409 2.223 0.567 0.717 0.905 0.714 CA 1.844 23 residues pruned to eliminate duplicates G: 13 21.794 2.115 0.777 0.623 0.917 0.750 CB 1.626 H: 21 35.652 2.288 0.738 0.730 0.950 0.650 CB 1.716 21 residues pruned to eliminate duplicates I: 17 32.777 2.088 1.016 0.921 1.000 0.812 CB 1.369 16 residues pruned to eliminate duplicates J: 10 18.608 2.177 0.255 0.883 1.000 1.000 CA 1.642 10 residues pruned to eliminate duplicates K: 13 19.799 2.001 0.869 0.838 0.833 0.750 CA 1.370 L: 17 27.936 2.097 1.099 0.896 0.938 0.500 CB 1.212 17 residues pruned to eliminate duplicates M: 10 17.126 2.144 0.292 0.875 1.000 0.778 N 1.498 N: 10 24.416 2.177 1.093 0.874 0.889 0.889 CA 1.462 O: 13 21.935 2.020 0.602 0.880 1.000 0.917 CA 1.418 13 residues pruned to eliminate duplicates P: 14 21.052 1.936 0.702 0.803 0.923 0.538 CA 1.473 14 residues pruned to eliminate duplicates Q: 8 15.602 2.099 0.454 0.666 1.000 0.857 O 1.657 R: 10 12.335 1.977 0.735 0.687 0.778 0.667 N 1.299 S: 17 30.895 2.111 0.765 0.921 1.000 0.812 CA 1.459 17 residues pruned to eliminate duplicates T: 12 15.644 2.000 0.361 0.745 0.909 0.909 CB 1.531 U: 10 20.686 2.217 0.672 0.886 1.000 0.889 CA 1.341 10 residues pruned to eliminate duplicates V: 10 23.554 2.260 0.620 0.920 1.000 1.000 CA 1.511 10 residues pruned to eliminate duplicates W: 12 19.919 2.159 0.404 0.893 0.909 0.727 CA 1.565 12 residues pruned to eliminate duplicates X: 13 22.830 1.988 0.787 0.796 1.000 0.667 CA 1.432 13 residues pruned to eliminate duplicates Y: 11 29.439 2.229 0.860 0.737 1.000 0.900 CB 1.814 13 residues pruned to eliminate duplicates Z: 11 25.782 2.201 0.620 0.879 1.000 0.800 CA 1.658 11 residues pruned to eliminate duplicates Z: 11 17.007 2.026 0.523 0.880 1.000 0.700 CA 1.263 11 residues pruned to eliminate duplicates Z: 9 16.010 2.143 0.370 0.896 1.000 0.750 N 1.382 9 residues pruned to eliminate duplicates Z: 14 26.319 2.063 0.837 0.719 1.000 0.923 CB 1.579 14 residues pruned to eliminate duplicates Z: 13 23.835 1.899 0.686 0.882 1.000 0.750 CA 1.554 10 residues pruned to eliminate duplicates Z: 17 37.268 2.105 1.217 0.909 1.000 0.812 CB 1.417 16 residues pruned to eliminate duplicates Z: 16 5.814 1.607 0.449 0.438 0.867 0.467 CB 0.793 Z: 12 24.445 2.213 0.472 0.874 1.000 0.364 CA 1.647 12 residues pruned to eliminate duplicates Z: 7 5.694 1.976 0.418 0.420 0.667 0.500 N 1.353 Z: 11 20.822 2.022 0.479 0.846 1.000 0.800 N 1.636 10 residues pruned to eliminate duplicates Z: 16 26.156 2.032 0.709 0.888 1.000 0.867 CB 1.402 16 residues pruned to eliminate duplicates Z: 8 7.992 1.676 0.905 0.510 0.857 0.429 CB 1.094 Z: 10 14.732 2.049 0.380 0.808 0.889 0.667 CB 1.494 10 residues pruned to eliminate duplicates Z: 24 25.805 2.131 0.611 0.585 0.913 0.522 CB 1.582 24 residues pruned to eliminate duplicates Z: 13 20.330 1.977 0.717 0.866 1.000 0.917 CA 1.265 13 residues pruned to eliminate duplicates Z: 13 15.641 1.984 0.541 0.768 0.833 0.750 CB 1.398 13 residues pruned to eliminate duplicates Z: 12 29.214 2.106 0.915 0.848 1.000 0.636 CA 1.620 13 residues pruned to eliminate duplicates Z: 9 15.598 2.161 0.235 0.889 1.000 0.875 N 1.488 9 residues pruned to eliminate duplicates Z: 9 19.130 2.023 0.631 0.639 1.000 0.875 O 1.799 9 residues pruned to eliminate duplicates Z: 11 10.253 1.816 0.704 0.627 0.800 0.800 CB 1.162 8 residues pruned to eliminate duplicates Z: 16 18.548 1.995 0.536 0.611 0.933 0.600 CB 1.507 Z: 17 31.988 2.100 1.011 0.904 1.000 0.750 CB 1.348 17 residues pruned to eliminate duplicates Z: 12 21.110 2.057 0.824 0.640 0.909 0.818 N 1.637 12 residues pruned to eliminate duplicates Z: 13 18.420 2.005 0.673 0.882 0.833 0.750 CB 1.376 13 residues pruned to eliminate duplicates Z: 8 15.671 2.012 0.727 0.706 1.000 0.714 CA 1.414 8 residues pruned to eliminate duplicates Z: 12 20.150 2.188 0.313 0.907 1.000 0.909 CA 1.503 12 residues pruned to eliminate duplicates Z: 11 16.572 2.202 0.173 0.887 0.900 0.700 CA 1.625 11 residues pruned to eliminate duplicates Z: 7 11.840 2.319 -0.060 0.904 1.000 1.000 CB 1.581 7 residues pruned to eliminate duplicates Z: 11 20.851 2.059 0.637 0.868 1.000 0.700 CA 1.430 11 residues pruned to eliminate duplicates Z: 9 15.534 2.068 0.625 0.674 0.875 0.875 CB 1.591 9 residues pruned to eliminate duplicates Z: 10 5.839 1.783 0.120 0.341 0.889 0.556 O 1.305 9 residues pruned to eliminate duplicates Z: 18 30.649 2.176 0.788 0.732 0.941 0.647 CB 1.648 18 residues pruned to eliminate duplicates Z: 7 5.172 1.946 -0.183 0.687 1.000 0.667 CB 1.119 Z: 8 7.849 1.975 0.525 0.505 0.714 0.714 CB 1.372 6 residues pruned to eliminate duplicates Z: 10 16.735 2.000 0.296 0.900 1.000 0.889 CA 1.538 10 residues pruned to eliminate duplicates Z: 22 30.278 2.254 0.575 0.619 0.952 0.667 CB 1.747 22 residues pruned to eliminate duplicates Z: 13 12.978 1.921 0.422 0.794 0.833 0.833 CB 1.272 13 residues pruned to eliminate duplicates Z: 8 3.993 1.777 -0.133 0.675 0.857 0.571 N 0.973 Z: 8 14.477 1.911 0.365 0.850 1.000 0.857 CA 1.554 Z: 16 24.954 2.014 0.591 0.897 1.000 0.933 CA 1.439 16 residues pruned to eliminate duplicates Z: 9 11.053 1.840 0.552 0.641 0.875 0.500 CB 1.371 9 residues pruned to eliminate duplicates Z: 15 20.157 2.032 0.687 0.868 0.929 0.643 CB 1.237 15 residues pruned to eliminate duplicates Z: 15 13.400 1.980 0.331 0.494 0.929 0.571 CA 1.472 16 residues pruned to eliminate duplicates Z: 9 7.837 1.906 0.042 0.806 0.875 0.625 N 1.221 9 residues pruned to eliminate duplicates Z: 16 32.972 2.164 0.989 0.899 1.000 0.600 CA 1.413 17 residues pruned to eliminate duplicates Z: 11 16.199 1.959 0.529 0.771 0.900 0.800 CA 1.495 11 residues pruned to eliminate duplicates Z: 17 19.337 2.024 0.365 0.873 1.000 0.750 CA 1.274 17 residues pruned to eliminate duplicates Z: 18 20.229 2.019 0.586 0.649 0.882 0.647 CA 1.511 14 residues pruned to eliminate duplicates Z: 12 17.723 1.993 0.485 0.755 1.000 0.727 CA 1.439 12 residues pruned to eliminate duplicates Z: 10 20.805 2.146 0.491 0.853 1.000 0.778 CB 1.602 10 residues pruned to eliminate duplicates Z: 17 35.624 2.137 0.973 0.930 1.000 0.938 CA 1.478 17 residues pruned to eliminate duplicates Z: 13 21.673 2.057 0.797 0.677 0.917 0.750 CB 1.570 12 residues pruned to eliminate duplicates Z: 8 17.318 2.205 0.655 0.818 0.857 0.714 CB 1.588 8 residues pruned to eliminate duplicates Z: 8 10.981 1.815 0.471 0.787 1.000 0.714 CB 1.207 Z: 6 3.173 1.443 0.931 0.295 0.600 0.400 N 1.068 Z: 10 13.574 2.079 0.284 0.730 0.889 0.333 N 1.550 11 residues pruned to eliminate duplicates Z: 8 10.264 1.920 0.473 0.490 0.857 0.429 CB 1.617 Z: 8 4.433 1.657 0.619 0.260 0.714 0.286 N 1.150 Z: 10 25.585 2.262 0.709 0.915 1.000 0.889 CA 1.559 10 residues pruned to eliminate duplicates Z: 9 9.374 1.663 0.539 0.832 0.875 0.625 CB 1.111 Z: 29 27.729 2.015 0.646 0.669 0.964 0.786 CA 1.402 18 residues pruned to eliminate duplicates Z: 16 21.046 1.962 0.534 0.859 1.000 0.867 CB 1.328 16 residues pruned to eliminate duplicates Z: 8 8.561 1.817 0.409 0.693 0.857 0.714 CA 1.236 8 residues pruned to eliminate duplicates Z: 10 17.627 2.206 0.571 0.770 0.889 0.667 CB 1.501 11 residues pruned to eliminate duplicates Z: 7 12.227 2.012 0.484 0.737 1.000 0.500 CA 1.352 7 residues pruned to eliminate duplicates Z: 16 21.462 2.156 0.408 0.888 1.000 0.867 CA 1.315 16 residues pruned to eliminate duplicates Z: 10 9.349 1.874 0.262 0.721 0.778 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 11 21.197 2.174 0.506 0.796 0.900 0.500 CA 1.755 11 residues pruned to eliminate duplicates Z: 9 17.046 2.195 0.415 0.902 1.000 1.000 CA 1.384 9 residues pruned to eliminate duplicates Z: 8 13.184 1.968 0.520 0.838 0.857 0.857 CB 1.452 Z: 15 26.199 2.095 0.712 0.853 1.000 0.786 CA 1.443 16 residues pruned to eliminate duplicates Z: 10 19.567 2.066 0.627 0.841 1.000 0.778 N 1.447 10 residues pruned to eliminate duplicates Z: 10 14.689 1.997 0.644 0.792 0.778 0.667 CB 1.484 9 residues pruned to eliminate duplicates Z: 17 28.591 2.066 0.622 0.922 1.000 0.750 CB 1.500 17 residues pruned to eliminate duplicates Z: 8 9.785 1.885 0.369 0.788 0.714 0.571 CA 1.558 9 residues pruned to eliminate duplicates Z: 12 18.569 2.064 0.596 0.821 0.818 0.455 N 1.572 12 residues pruned to eliminate duplicates Z: 12 19.188 1.990 0.536 0.825 1.000 0.909 CB 1.429 11 residues pruned to eliminate duplicates Z: 6 5.198 1.753 0.325 0.483 0.800 0.600 CB 1.273 Z: 7 10.776 1.941 0.414 0.793 1.000 0.667 CB 1.240 8 residues pruned to eliminate duplicates Z: 10 9.141 1.698 0.483 0.535 0.889 0.667 CA 1.315 Z: 8 13.612 1.893 0.413 0.806 1.000 0.571 CB 1.472 8 residues pruned to eliminate duplicates Z: 7 11.797 1.810 0.551 0.867 1.000 1.000 CA 1.255 6 residues pruned to eliminate duplicates Z: 12 18.668 2.001 0.717 0.862 1.000 0.818 CA 1.203 12 residues pruned to eliminate duplicates Z: 6 13.929 1.852 0.850 0.827 1.000 1.000 CB 1.370 Z: 17 28.753 2.064 1.049 0.915 1.000 0.500 CB 1.201 17 residues pruned to eliminate duplicates Z: 9 11.796 1.728 0.888 0.672 0.875 0.750 CB 1.247 6 residues pruned to eliminate duplicates Z: 9 14.632 1.754 0.830 0.802 1.000 0.750 CA 1.238 9 residues pruned to eliminate duplicates Z: 9 14.217 1.851 0.563 0.694 1.000 0.500 CB 1.455 8 residues pruned to eliminate duplicates Z: 9 20.571 2.132 0.523 0.827 1.000 0.750 N 1.687 10 residues pruned to eliminate duplicates Z: 37 22.990 1.964 0.484 0.572 0.861 0.583 CB 1.424 37 residues pruned to eliminate duplicates Z: 13 28.150 2.032 0.835 0.884 1.000 0.833 CA 1.575 12 residues pruned to eliminate duplicates Z: 14 29.448 2.132 0.800 0.850 1.000 0.769 CA 1.576 14 residues pruned to eliminate duplicates Z: 24 30.902 2.133 0.635 0.666 1.000 0.652 CB 1.586 22 residues pruned to eliminate duplicates Z: 15 25.834 2.124 0.556 0.880 1.000 0.857 CA 1.514 15 residues pruned to eliminate duplicates Z: 9 11.506 2.052 0.104 0.842 0.875 0.500 CA 1.528 9 residues pruned to eliminate duplicates Z: 13 20.752 2.015 0.559 0.836 0.917 0.583 CB 1.558 13 residues pruned to eliminate duplicates Z: 9 9.642 1.977 0.245 0.595 0.875 0.625 CB 1.446 Z: 10 22.149 2.204 0.788 0.769 1.000 0.889 CB 1.476 10 residues pruned to eliminate duplicates Z: 8 2.020 1.374 0.257 0.529 0.714 0.571 CB 0.601 Z: 14 11.001 1.837 0.440 0.528 0.846 0.692 CA 1.326 7 residues pruned to eliminate duplicates Z: 7 8.210 1.732 0.653 0.516 1.000 0.833 CB 1.153 6 residues pruned to eliminate duplicates Z: 10 9.282 1.814 0.547 0.614 1.000 0.667 CB 0.990 10 residues pruned to eliminate duplicates Z: 17 25.574 1.919 0.823 0.879 0.938 0.688 CB 1.413 15 residues pruned to eliminate duplicates Z: 12 22.138 2.120 0.633 0.935 1.000 1.000 CA 1.344 12 residues pruned to eliminate duplicates Z: 16 27.841 1.967 0.956 0.924 1.000 0.600 CB 1.312 17 residues pruned to eliminate duplicates Z: 6 4.214 1.817 0.280 0.569 0.600 0.600 CA 1.264 6 residues pruned to eliminate duplicates Z: 13 7.570 1.823 0.440 0.348 0.750 0.333 CB 1.310 5 residues pruned to eliminate duplicates Z: 16 22.074 1.968 0.620 0.778 0.933 0.600 CB 1.500 16 residues pruned to eliminate duplicates Z: 10 2.870 1.660 -0.082 0.355 0.889 0.667 CB 0.825 Z: 15 23.119 2.033 0.660 0.847 0.929 0.643 CB 1.463 15 residues pruned to eliminate duplicates Z: 7 11.901 2.126 0.486 0.582 0.833 0.667 N 1.705 7 residues pruned to eliminate duplicates Z: 9 5.780 1.642 0.442 0.363 0.875 0.500 CB 1.144 9 residues pruned to eliminate duplicates Z: 16 23.678 2.098 0.569 0.741 1.000 0.533 CA 1.497 16 residues pruned to eliminate duplicates Z: 28 32.581 2.092 0.740 0.691 1.000 0.704 CA 1.447 28 residues pruned to eliminate duplicates Z: 8 19.720 1.959 1.029 0.876 1.000 0.857 CA 1.362 7 residues pruned to eliminate duplicates Z: 12 16.089 2.013 0.147 0.810 1.000 0.818 CB 1.604 12 residues pruned to eliminate duplicates Z: 16 33.999 2.163 0.990 0.915 1.000 0.800 CA 1.442 16 residues pruned to eliminate duplicates Z: 10 8.266 1.862 0.100 0.824 0.778 0.444 CA 1.307 10 residues pruned to eliminate duplicates Z: 9 6.722 1.634 0.301 0.518 0.875 0.625 N 1.255 Z: 6 7.282 1.933 0.339 0.827 1.000 0.600 CB 0.948 6 residues pruned to eliminate duplicates Z: 16 5.802 1.429 0.324 0.373 0.867 0.467 CB 1.048 Z: 8 9.438 1.799 0.212 0.846 1.000 0.857 CA 1.216 8 residues pruned to eliminate duplicates Z: 10 19.248 2.052 0.729 0.872 0.889 0.778 CA 1.483 10 residues pruned to eliminate duplicates Z: 6 5.865 1.515 0.629 0.864 1.000 1.000 CB 0.779 6 residues pruned to eliminate duplicates Z: 8 16.140 1.963 0.815 0.805 1.000 0.714 CB 1.312 9 residues pruned to eliminate duplicates Z: 26 20.313 2.048 0.398 0.545 0.880 0.680 CB 1.542 26 residues pruned to eliminate duplicates Z: 8 11.007 1.835 0.461 0.803 1.000 0.714 CB 1.191 8 residues pruned to eliminate duplicates Z: 15 29.001 2.214 0.669 0.922 1.000 1.000 CA 1.475 15 residues pruned to eliminate duplicates Z: 11 17.739 2.010 0.688 0.870 0.900 0.800 CB 1.341 10 residues pruned to eliminate duplicates Z: 8 2.345 1.678 -0.111 0.433 1.000 0.286 CB 0.637 Z: 8 10.513 1.716 0.887 0.585 1.000 0.857 CB 1.131 8 residues pruned to eliminate duplicates Z: 7 8.616 1.829 0.198 0.670 1.000 1.000 O 1.373 Z: 7 7.713 1.893 0.029 0.831 0.833 0.667 CB 1.458 7 residues pruned to eliminate duplicates Z: 7 4.066 1.504 0.407 0.446 0.833 0.667 CB 0.994 Z: 10 7.929 1.967 0.112 0.443 0.889 0.778 CA 1.442 Z: 9 8.938 1.631 0.270 0.860 0.875 0.500 CA 1.282 7 residues pruned to eliminate duplicates Z: 6 2.784 1.435 0.378 0.473 0.800 0.800 N 0.810 Z: 6 8.453 1.796 0.486 0.776 1.000 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 42 32.087 2.028 0.641 0.595 0.951 0.610 CA 1.446 43 residues pruned to eliminate duplicates Z: 12 24.109 2.167 0.507 0.861 1.000 0.727 CA 1.636 12 residues pruned to eliminate duplicates Z: 9 4.747 1.577 0.214 0.478 0.875 0.500 CB 1.025 Z: 16 10.265 1.684 0.683 0.458 0.733 0.533 CB 1.331 15 residues pruned to eliminate duplicates Z: 7 7.673 1.785 0.559 0.639 0.667 0.667 CB 1.483 Z: 29 27.864 2.051 0.710 0.669 0.964 0.643 CB 1.332 29 residues pruned to eliminate duplicates Z: 12 14.515 1.952 0.407 0.847 1.000 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 6 4.048 1.770 -0.179 0.619 1.000 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 11 10.132 1.783 0.447 0.823 0.800 0.600 CA 1.173 9 residues pruned to eliminate duplicates Z: 13 14.441 1.835 0.247 0.839 1.000 0.667 CB 1.361 13 residues pruned to eliminate duplicates Z: 10 24.216 2.241 0.796 0.928 1.000 1.000 CA 1.404 10 residues pruned to eliminate duplicates Z: 8 7.626 1.422 0.740 0.726 1.000 0.714 CB 0.950 Z: 9 5.748 1.928 0.072 0.533 0.750 0.375 CB 1.269 Z: 11 5.691 1.776 0.226 0.588 0.700 0.500 CB 1.085 11 residues pruned to eliminate duplicates Z: 22 16.624 2.006 0.473 0.576 0.952 0.667 CA 1.198 22 residues pruned to eliminate duplicates Z: 6 3.663 1.597 0.257 0.378 0.800 0.600 CB 1.162 Z: 19 6.438 1.732 0.339 0.304 0.722 0.389 CB 1.127 19 residues pruned to eliminate duplicates Z: 10 13.593 1.994 0.527 0.864 0.889 0.778 CB 1.227 10 residues pruned to eliminate duplicates 6 1.458 1.309 0.052 0.298 0.800 0.600 N 0.741 ? Z: 12 27.906 2.148 0.762 0.912 0.909 0.455 CA 1.731 12 residues pruned to eliminate duplicates Z: 9 6.013 1.863 0.253 0.638 0.875 0.500 CB 0.915 9 residues pruned to eliminate duplicates 7 1.637 1.040 0.250 0.537 1.000 0.500 CB 0.496 ? Z: 10 7.957 1.660 0.311 0.849 0.778 0.556 CB 1.162 10 residues pruned to eliminate duplicates Z: 14 17.737 1.978 0.371 0.865 0.923 0.846 CA 1.440 14 residues pruned to eliminate duplicates 6 1.857 1.446 0.104 0.314 0.800 0.400 N 0.798 ? 6 1.593 1.228 0.389 0.366 0.600 0.400 C 0.803 ? Z: 31 26.638 2.033 0.548 0.571 0.933 0.833 CA 1.545 31 residues pruned to eliminate duplicates Z: 14 16.496 1.954 0.488 0.827 0.846 0.846 CB 1.400 14 residues pruned to eliminate duplicates Z: 10 13.483 1.942 0.549 0.607 0.889 0.444 CA 1.518 10 residues pruned to eliminate duplicates Z: 7 3.925 1.467 0.322 0.566 0.833 0.500 N 0.930 6 residues pruned to eliminate duplicates Z: 18 26.061 2.050 0.745 0.666 0.941 0.588 CA 1.611 18 residues pruned to eliminate duplicates Z: 7 10.744 1.807 0.297 0.810 1.000 0.500 CB 1.429 7 residues pruned to eliminate duplicates Z: 9 15.893 1.891 0.725 0.861 1.000 0.625 CA 1.266 9 residues pruned to eliminate duplicates Z: 7 2.007 1.459 0.380 0.376 0.500 0.500 N 0.930 Z: 12 18.492 1.992 0.636 0.785 0.909 0.727 N 1.465 13 residues pruned to eliminate duplicates Z: 9 5.568 1.582 0.530 0.606 0.625 0.500 N 1.177 Z: 22 18.983 2.071 0.495 0.612 0.857 0.524 CB 1.404 22 residues pruned to eliminate duplicates Z: 11 4.451 1.504 0.487 0.156 0.900 0.300 CB 1.067 Z: 19 15.425 1.992 0.404 0.494 0.944 0.722 CA 1.385 21 residues pruned to eliminate duplicates Z: 6 2.792 1.420 0.623 0.441 0.600 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 24 15.145 1.922 0.432 0.492 0.870 0.565 CA 1.329 21 residues pruned to eliminate duplicates Z: 7 3.064 1.383 0.671 0.396 0.667 0.500 N 0.906 Z: 8 6.088 1.384 0.588 0.755 0.857 0.571 CB 0.973 Z: 8 8.184 1.643 0.605 0.838 0.857 0.714 CB 1.023 Z: 8 8.867 1.735 0.957 0.537 1.000 0.857 CB 0.952 8 residues pruned to eliminate duplicates Z: 15 25.252 2.063 0.584 0.851 1.000 0.643 CA 1.528 15 residues pruned to eliminate duplicates Z: 11 4.784 1.473 0.493 0.408 0.800 0.600 CB 0.948 Z: 9 7.861 1.672 0.641 0.425 0.875 0.625 N 1.252 Z: 26 19.991 1.986 0.711 0.591 0.800 0.560 CB 1.348 31 residues pruned to eliminate duplicates Z: 13 10.099 1.620 0.173 0.788 0.917 0.417 CA 1.299 13 residues pruned to eliminate duplicates Z: 20 18.851 1.866 1.046 0.552 0.947 0.632 CB 1.136 20 residues pruned to eliminate duplicates Z: 7 5.088 1.503 0.570 0.583 0.833 0.500 N 0.975 7 residues pruned to eliminate duplicates Z: 9 12.395 2.072 0.354 0.867 0.875 0.750 CB 1.306 9 residues pruned to eliminate duplicates Z: 7 3.335 1.237 0.582 0.438 0.833 0.333 O 0.890 Z: 12 22.703 2.158 0.617 0.860 1.000 0.727 CA 1.442 12 residues pruned to eliminate duplicates Z: 6 5.313 1.664 0.184 0.842 1.000 1.000 CB 0.898 6 residues pruned to eliminate duplicates Z: 10 4.432 1.474 0.309 0.475 0.889 0.778 CB 0.883 Z: 8 7.280 1.613 0.141 0.774 1.000 1.000 O 1.174 9 residues pruned to eliminate duplicates Z: 6 7.055 1.635 0.324 0.741 1.000 0.800 N 1.175 6 residues pruned to eliminate duplicates Z: 14 9.917 1.752 0.406 0.506 0.923 0.615 CA 1.202 14 residues pruned to eliminate duplicates Z: 9 4.783 1.663 0.375 0.306 0.750 0.625 CB 1.222 8 residues pruned to eliminate duplicates Z: 8 9.634 1.954 0.380 0.641 1.000 0.714 CB 1.183 Z: 10 7.401 1.749 0.745 0.277 0.778 0.444 CB 1.337 10 residues pruned to eliminate duplicates Z: 13 6.508 1.556 0.396 0.575 0.833 0.750 CB 0.965 8 residues pruned to eliminate duplicates 6 1.873 1.295 0.461 0.298 0.600 0.600 CB 0.925 ? Z: 27 14.335 1.850 0.391 0.531 0.846 0.538 CB 1.252 27 residues pruned to eliminate duplicates Z: 16 21.343 2.032 0.573 0.627 1.000 0.800 CB 1.529 16 residues pruned to eliminate duplicates Z: 17 12.116 1.904 0.425 0.492 0.812 0.438 CB 1.385 17 residues pruned to eliminate duplicates Z: 7 9.803 1.713 0.454 0.783 1.000 0.833 CB 1.252 7 residues pruned to eliminate duplicates Z: 7 7.820 1.777 0.280 0.466 1.000 0.500 C 1.452 Z: 8 5.235 1.881 -0.019 0.511 1.000 0.714 CB 1.060 6 residues pruned to eliminate duplicates Z: 7 2.836 1.395 0.283 0.501 0.667 0.667 CA 0.970 7 residues pruned to eliminate duplicates Z: 7 5.641 1.476 0.561 0.529 0.833 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 7 2.586 1.440 0.020 0.492 0.833 0.333 CB 0.869 Z: 36 15.944 1.759 0.474 0.436 0.914 0.514 CB 1.214 29 residues pruned to eliminate duplicates Z: 10 6.648 1.555 0.555 0.435 1.000 0.556 CB 0.980 10 residues pruned to eliminate duplicates Z: 7 5.616 1.732 -0.041 0.643 1.000 0.833 CB 1.208 Z: 9 12.320 2.049 0.909 0.864 0.875 0.625 CB 0.933 9 residues pruned to eliminate duplicates Z: 21 24.411 1.998 0.818 0.623 1.000 0.750 CB 1.338 16 residues pruned to eliminate duplicates Z: 10 14.367 1.893 0.614 0.664 0.889 0.889 O 1.515 15 residues pruned to eliminate duplicates Z: 6 3.590 1.781 0.016 0.285 0.800 0.400 O 1.413 6 residues pruned to eliminate duplicates Z: 12 12.758 2.036 0.634 0.528 0.727 0.636 CA 1.547 12 residues pruned to eliminate duplicates Z: 10 13.206 1.857 0.736 0.602 1.000 0.556 CB 1.239 9 residues pruned to eliminate duplicates Z: 9 3.632 1.318 0.329 0.535 1.000 0.625 CB 0.708 Z: 9 7.888 1.818 0.585 0.588 0.875 0.500 CB 1.017 9 residues pruned to eliminate duplicates Z: 10 4.478 1.638 0.458 0.449 1.000 0.444 CA 0.659 10 residues pruned to eliminate duplicates Z: 8 5.958 1.633 0.571 0.545 0.714 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 8.607 1.797 0.693 0.592 1.000 0.857 CB 0.979 8 residues pruned to eliminate duplicates Z: 9 2.515 1.499 0.445 0.166 0.750 0.625 CB 0.822 9 residues pruned to eliminate duplicates Z: 14 9.026 1.572 0.577 0.428 0.846 0.538 O 1.287 14 residues pruned to eliminate duplicates Z: 9 6.207 1.791 0.036 0.489 1.000 0.500 CB 1.195 9 residues pruned to eliminate duplicates Z: 6 9.015 1.708 1.077 0.668 0.800 0.600 CA 1.217 6 residues pruned to eliminate duplicates Z: 10 14.213 2.124 0.339 0.594 0.889 0.667 CA 1.712 10 residues pruned to eliminate duplicates Z: 9 15.511 2.014 0.568 0.604 1.000 1.000 CB 1.572 9 residues pruned to eliminate duplicates Z: 12 14.599 2.081 0.340 0.633 1.000 0.727 CB 1.393 12 residues pruned to eliminate duplicates 6 1.704 1.396 -0.125 0.442 1.000 0.600 CB 0.663 ? Z: 10 3.241 1.428 0.605 0.273 0.778 0.556 CA 0.784 Z: 10 4.263 1.544 0.308 0.342 0.889 0.556 CB 0.940 Z: 7 4.406 1.192 0.838 0.840 1.000 1.000 CA 0.613 Z: 13 7.074 1.789 0.479 0.380 0.750 0.500 CB 1.170 14 residues pruned to eliminate duplicates Z: 7 2.965 1.285 0.765 0.408 0.667 0.333 CA 0.881 Z: 9 3.514 1.711 0.575 0.311 0.625 0.375 CB 0.910 Z: 11 14.557 1.800 0.638 0.642 1.000 0.600 CB 1.368 10 residues pruned to eliminate duplicates Z: 7 4.043 1.937 -0.121 0.782 1.000 0.833 CB 0.756 Z: 6 3.230 1.387 0.316 0.273 1.000 0.800 O 1.024 Z: 9 13.377 1.766 0.840 0.808 0.875 0.625 CA 1.272 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.881 1.652 0.418 0.624 1.000 0.800 CA 1.169 Z: 10 11.864 1.671 0.692 0.789 0.889 0.333 CA 1.221 10 residues pruned to eliminate duplicates Z: 8 9.170 1.582 0.460 0.789 1.000 0.429 CA 1.164 16 residues pruned to eliminate duplicates Z: 6 6.609 2.020 0.193 0.811 0.600 0.000 CB 1.559 6 residues pruned to eliminate duplicates Z: 6 7.208 1.902 0.057 0.702 1.000 0.600 CB 1.334 6 residues pruned to eliminate duplicates Z: 10 8.106 1.676 0.648 0.676 0.889 0.556 CA 0.936 10 residues pruned to eliminate duplicates Z: 7 2.918 1.649 -0.070 0.230 0.833 0.333 CB 1.276 7 residues pruned to eliminate duplicates Z: 14 8.164 1.587 0.480 0.514 0.769 0.769 CB 1.235 14 residues pruned to eliminate duplicates 6 1.666 1.386 0.269 0.264 0.600 0.000 CB 0.924 ? Z: 7 6.250 1.580 0.583 0.450 0.833 0.333 O 1.288 6 residues pruned to eliminate duplicates Z: 6 3.703 1.342 0.652 0.375 1.000 0.600 N 0.854 6 residues pruned to eliminate duplicates Z: 7 4.669 1.495 0.332 0.576 0.833 0.833 CB 1.067 7 residues pruned to eliminate duplicates Z: 7 4.580 1.446 0.483 0.233 1.000 0.500 O 1.190 4 residues pruned to eliminate duplicates Z: 6 8.846 1.951 0.517 0.394 1.000 0.600 CA 1.495 6 residues pruned to eliminate duplicates Z: 23 27.041 2.218 0.473 0.648 0.909 0.682 CB 1.690 23 residues pruned to eliminate duplicates Z: 21 34.485 2.304 0.584 0.708 0.950 0.650 CB 1.842 32 residues pruned to eliminate duplicates Z: 13 31.903 2.227 0.804 0.749 1.000 0.583 CA 1.836 13 residues pruned to eliminate duplicates Z: 21 38.187 2.313 0.682 0.745 1.000 0.650 CB 1.763 24 residues pruned to eliminate duplicates Z: 13 21.948 2.085 0.461 0.850 1.000 0.500 CA 1.541 13 residues pruned to eliminate duplicates Z: 23 32.160 2.235 0.557 0.648 1.000 0.773 CB 1.715 23 residues pruned to eliminate duplicates Z: 24 30.762 2.202 0.604 0.637 0.957 0.739 CB 1.669 24 residues pruned to eliminate duplicates Z: 22 32.879 2.282 0.636 0.642 0.952 0.714 CB 1.767 21 residues pruned to eliminate duplicates Z: 12 21.092 2.158 0.439 0.843 1.000 0.727 CA 1.525 12 residues pruned to eliminate duplicates Z: 36 31.268 2.077 0.451 0.677 0.971 0.657 CB 1.534 31 residues pruned to eliminate duplicates Z: 12 25.136 2.194 0.572 0.890 1.000 0.636 CA 1.581 12 residues pruned to eliminate duplicates Z: 7 4.014 1.703 0.610 0.249 0.667 0.500 CA 1.196 7 residues pruned to eliminate duplicates Z: 21 37.940 2.311 0.708 0.708 1.000 0.750 CB 1.779 21 residues pruned to eliminate duplicates Z: 15 15.094 1.863 0.588 0.598 1.000 0.571 CB 1.242 17 residues pruned to eliminate duplicates Z: 9 12.551 1.916 0.446 0.655 0.875 0.625 CB 1.584 9 residues pruned to eliminate duplicates Z: 25 9.787 1.826 0.460 0.388 0.833 0.458 CB 1.013 38 residues pruned to eliminate duplicates Z: 8 13.527 1.998 0.342 0.822 1.000 0.714 CB 1.443 8 residues pruned to eliminate duplicates Z: 14 17.240 1.944 0.481 0.683 1.000 0.615 CB 1.404 14 residues pruned to eliminate duplicates Z: 9 11.851 1.908 0.501 0.742 1.000 0.750 CB 1.178 9 residues pruned to eliminate duplicates Z: 10 9.998 1.879 0.300 0.555 1.000 0.333 CB 1.293 10 residues pruned to eliminate duplicates Z: 15 10.915 1.855 0.406 0.561 0.929 0.500 CB 1.135 15 residues pruned to eliminate duplicates Z: 21 13.975 1.829 0.489 0.462 0.900 0.500 CB 1.325 21 residues pruned to eliminate duplicates Z: 6 5.755 1.732 0.165 0.522 1.000 0.600 CA 1.249 6 residues pruned to eliminate duplicates Z: 12 10.572 2.036 0.409 0.355 0.909 0.545 CA 1.430 12 residues pruned to eliminate duplicates Z: 16 8.189 1.823 0.292 0.294 0.867 0.467 CA 1.304 16 residues pruned to eliminate duplicates Z: 17 8.863 1.781 0.480 0.358 0.875 0.500 CB 1.119 17 residues pruned to eliminate duplicates Z: 14 8.810 1.845 0.392 0.328 0.846 0.308 CA 1.357 14 residues pruned to eliminate duplicates Z: 12 10.474 2.023 0.470 0.306 0.909 0.636 CA 1.449 12 residues pruned to eliminate duplicates Z: 13 9.037 1.933 0.338 0.337 0.917 0.583 CA 1.314 13 residues pruned to eliminate duplicates Z: 12 9.667 2.006 0.315 0.346 1.000 0.455 CA 1.305 12 residues pruned to eliminate duplicates Z: 23 15.970 1.983 0.451 0.400 0.909 0.545 CA 1.447 23 residues pruned to eliminate duplicates Z: 22 17.589 2.031 0.458 0.432 0.905 0.619 CB 1.538 22 residues pruned to eliminate duplicates Z: 23 17.013 1.972 0.460 0.465 0.909 0.636 CA 1.436 23 residues pruned to eliminate duplicates Z: 22 11.523 1.984 0.305 0.450 0.762 0.571 CA 1.342 22 residues pruned to eliminate duplicates Z: 11 14.466 2.110 0.374 0.686 0.800 0.400 CA 1.663 11 residues pruned to eliminate duplicates Z: 10 18.092 2.179 0.371 0.765 0.889 0.556 CA 1.795 10 residues pruned to eliminate duplicates Z: 11 11.456 1.994 0.298 0.628 0.800 0.500 CA 1.551 11 residues pruned to eliminate duplicates Z: 10 17.935 2.093 0.444 0.845 0.889 0.667 CA 1.654 10 residues pruned to eliminate duplicates Z: 6 2.180 1.662 0.581 0.100 0.600 0.400 CA 1.031 6 residues pruned to eliminate duplicates Z: 10 23.430 2.065 0.779 0.767 1.000 0.333 CA 1.678 10 residues pruned to eliminate duplicates Z: 11 17.424 2.088 0.405 0.769 0.900 0.800 CA 1.643 11 residues pruned to eliminate duplicates Z: 10 18.114 2.126 0.307 0.855 1.000 0.889 N 1.603 10 residues pruned to eliminate duplicates Z: 11 13.463 2.067 0.281 0.761 0.800 0.600 N 1.593 11 residues pruned to eliminate duplicates Z: 10 13.876 2.105 0.339 0.798 0.778 0.556 CB 1.625 19 residues pruned to eliminate duplicates Z: 10 19.136 2.167 0.305 0.843 1.000 0.889 CB 1.680 10 residues pruned to eliminate duplicates Z: 11 18.777 2.124 0.571 0.747 0.900 0.800 CB 1.586 11 residues pruned to eliminate duplicates Z: 10 20.521 2.182 0.389 0.864 1.000 0.667 N 1.654 10 residues pruned to eliminate duplicates Z: 9 11.389 2.000 0.376 0.641 0.875 0.250 N 1.465 9 residues pruned to eliminate duplicates Z: 12 19.487 2.000 0.596 0.787 0.909 0.636 N 1.574 12 residues pruned to eliminate duplicates Z: 14 4.911 1.556 0.299 0.269 0.769 0.769 CA 1.140 6 residues pruned to eliminate duplicates Z: 9 9.566 1.763 0.448 0.867 0.750 0.500 CB 1.291 9 residues pruned to eliminate duplicates Z: 15 26.501 2.087 0.661 0.867 1.000 0.714 CB 1.495 15 residues pruned to eliminate duplicates Z: 15 23.767 2.101 0.733 0.812 0.929 0.857 CB 1.431 15 residues pruned to eliminate duplicates Z: 14 25.745 2.144 0.761 0.850 0.923 0.615 CB 1.518 14 residues pruned to eliminate duplicates Z: 17 21.096 1.990 0.705 0.795 0.938 0.375 CB 1.280 17 residues pruned to eliminate duplicates Z: 14 30.925 2.190 0.850 0.845 1.000 0.692 CB 1.573 14 residues pruned to eliminate duplicates Z: 13 27.945 2.140 0.855 0.921 1.000 0.667 CA 1.430 13 residues pruned to eliminate duplicates Z: 15 24.852 2.079 0.795 0.846 0.929 0.500 CB 1.424 15 residues pruned to eliminate duplicates Z: 14 28.137 2.155 0.747 0.894 1.000 0.846 CB 1.487 14 residues pruned to eliminate duplicates Z: 15 25.013 2.058 0.837 0.812 0.929 0.500 CB 1.452 15 residues pruned to eliminate duplicates Z: 14 30.963 2.182 0.930 0.830 1.000 0.538 CB 1.533 14 residues pruned to eliminate duplicates Z: 14 27.286 2.186 0.743 0.827 1.000 0.846 CB 1.496 14 residues pruned to eliminate duplicates Z: 16 26.007 2.020 0.834 0.766 0.933 0.533 CB 1.533 16 residues pruned to eliminate duplicates Z: 9 9.636 1.950 0.372 0.639 0.875 0.375 CB 1.279 10 residues pruned to eliminate duplicates Z: 8 18.967 1.954 1.019 0.887 1.000 0.571 CA 1.311 8 residues pruned to eliminate duplicates Z: 9 17.330 1.941 0.917 0.884 0.875 0.375 CA 1.360 9 residues pruned to eliminate duplicates Z: 8 16.360 1.989 0.693 0.870 1.000 0.571 CA 1.340 8 residues pruned to eliminate duplicates Z: 11 16.381 1.903 0.616 0.684 1.000 0.300 CB 1.422 9 residues pruned to eliminate duplicates Z: 6 4.074 1.614 0.594 0.207 1.000 0.400 CA 1.002 6 residues pruned to eliminate duplicates Z: 8 4.765 1.769 0.599 0.292 0.571 0.429 CB 1.407 7 residues pruned to eliminate duplicates Z: 6 6.463 1.656 0.590 0.353 1.000 0.600 CA 1.287 6 residues pruned to eliminate duplicates Z: 10 15.366 1.918 0.818 0.691 0.889 0.667 CB 1.388 11 residues pruned to eliminate duplicates Z: 9 21.724 2.331 0.596 0.844 1.000 0.625 CA 1.537 9 residues pruned to eliminate duplicates Z: 9 21.110 2.329 0.470 0.897 1.000 0.875 CA 1.560 9 residues pruned to eliminate duplicates Z: 12 22.299 2.104 0.637 0.813 1.000 0.545 CA 1.487 12 residues pruned to eliminate duplicates Z: 10 24.636 2.242 0.819 0.916 1.000 0.889 CA 1.422 10 residues pruned to eliminate duplicates Z: 11 19.255 2.110 0.466 0.884 1.000 0.700 CA 1.422 11 residues pruned to eliminate duplicates Z: 12 20.490 2.034 0.732 0.742 0.909 0.727 CA 1.553 12 residues pruned to eliminate duplicates Z: 12 27.891 2.096 1.097 0.814 1.000 0.273 CA 1.457 10 residues pruned to eliminate duplicates Z: 11 24.332 2.108 0.824 0.878 1.000 0.700 CA 1.452 11 residues pruned to eliminate duplicates Z: 12 17.473 2.030 0.806 0.815 0.909 0.727 CA 1.203 12 residues pruned to eliminate duplicates Z: 32 27.185 2.015 0.522 0.651 0.903 0.548 CA 1.532 33 residues pruned to eliminate duplicates Z: 17 23.729 1.986 0.636 0.774 1.000 0.562 CA 1.434 17 residues pruned to eliminate duplicates Z: 17 20.925 2.125 0.661 0.588 0.875 0.500 CA 1.557 17 residues pruned to eliminate duplicates Z: 19 21.192 2.131 0.610 0.671 0.889 0.611 CA 1.399 19 residues pruned to eliminate duplicates Z: 16 22.046 2.221 0.633 0.698 0.933 0.667 CA 1.404 16 residues pruned to eliminate duplicates Z: 22 17.926 2.036 0.548 0.505 0.810 0.476 CA 1.526 22 residues pruned to eliminate duplicates Z: 19 19.659 2.092 0.596 0.578 0.833 0.500 CA 1.544 19 residues pruned to eliminate duplicates Z: 15 17.448 2.014 0.842 0.647 0.857 0.714 CA 1.278 15 residues pruned to eliminate duplicates Z: 19 24.113 2.120 0.705 0.636 0.889 0.333 CA 1.557 19 residues pruned to eliminate duplicates Z: 19 18.833 2.034 0.534 0.598 0.889 0.500 CA 1.459 19 residues pruned to eliminate duplicates Z: 18 24.570 2.181 0.749 0.624 0.824 0.588 N 1.687 18 residues pruned to eliminate duplicates 6 1.886 1.460 0.705 0.179 0.800 0.000 CB 0.624 ? Z: 18 32.141 2.131 0.746 0.747 0.941 0.588 CA 1.786 18 residues pruned to eliminate duplicates Z: 12 16.436 2.020 0.309 0.728 1.000 0.636 CB 1.526 12 residues pruned to eliminate duplicates Z: 12 15.356 2.009 0.294 0.730 0.909 0.636 CB 1.592 12 residues pruned to eliminate duplicates Z: 18 16.795 1.975 0.639 0.541 0.882 0.647 CB 1.371 29 residues pruned to eliminate duplicates Z: 12 19.688 2.026 0.412 0.850 1.000 0.727 CB 1.537 12 residues pruned to eliminate duplicates Z: 13 16.795 2.048 0.746 0.658 0.833 0.750 CB 1.405 13 residues pruned to eliminate duplicates Z: 9 17.150 2.205 0.665 0.765 0.875 0.750 CB 1.493 9 residues pruned to eliminate duplicates Z: 17 18.551 1.960 0.606 0.605 0.938 0.625 CB 1.423 17 residues pruned to eliminate duplicates Z: 11 13.987 2.034 0.658 0.666 0.900 0.600 CB 1.250 11 residues pruned to eliminate duplicates Z: 11 17.692 2.085 0.462 0.729 1.000 0.700 CB 1.493 11 residues pruned to eliminate duplicates Z: 15 11.081 1.804 0.741 0.574 0.929 0.571 CB 0.946 15 residues pruned to eliminate duplicates Z: 29 30.889 2.083 0.783 0.718 0.964 0.786 CB 1.338 29 residues pruned to eliminate duplicates Z: 30 29.763 2.051 0.696 0.684 0.966 0.759 CB 1.390 30 residues pruned to eliminate duplicates Z: 43 29.708 1.997 0.604 0.596 0.905 0.714 CA 1.443 43 residues pruned to eliminate duplicates Z: 28 34.255 2.136 0.709 0.702 1.000 0.704 CA 1.503 28 residues pruned to eliminate duplicates Z: 29 30.335 2.075 0.888 0.684 0.893 0.607 CB 1.385 29 residues pruned to eliminate duplicates Z: 28 35.400 2.142 0.847 0.703 0.963 0.556 CA 1.487 28 residues pruned to eliminate duplicates Z: 30 29.883 2.060 0.635 0.657 0.966 0.724 CB 1.475 30 residues pruned to eliminate duplicates Z: 29 32.620 2.098 0.753 0.681 0.964 0.607 CB 1.472 29 residues pruned to eliminate duplicates Z: 28 33.677 2.137 0.712 0.725 0.963 0.667 CB 1.502 28 residues pruned to eliminate duplicates Z: 29 32.696 2.093 0.803 0.676 0.964 0.679 CB 1.444 29 residues pruned to eliminate duplicates Z: 29 32.935 2.103 0.868 0.655 0.929 0.643 CB 1.478 29 residues pruned to eliminate duplicates Z: 28 32.341 2.153 0.699 0.663 0.963 0.741 CB 1.521 28 residues pruned to eliminate duplicates Z: 28 30.524 2.140 0.651 0.664 0.963 0.704 CA 1.484 28 residues pruned to eliminate duplicates Z: 29 27.969 2.098 0.623 0.642 1.000 0.893 CA 1.359 29 residues pruned to eliminate duplicates Z: 27 26.451 2.096 0.646 0.626 0.923 0.731 CA 1.447 27 residues pruned to eliminate duplicates Z: 28 31.621 2.113 0.714 0.658 1.000 0.704 CA 1.451 28 residues pruned to eliminate duplicates Z: 31 28.534 2.043 0.686 0.607 0.933 0.600 CA 1.463 31 residues pruned to eliminate duplicates Z: 28 33.312 2.129 0.797 0.680 1.000 0.667 CA 1.420 28 residues pruned to eliminate duplicates Z: 29 33.465 2.113 0.843 0.670 0.929 0.786 CB 1.495 29 residues pruned to eliminate duplicates Z: 29 31.139 2.059 0.741 0.657 0.964 0.786 CA 1.471 29 residues pruned to eliminate duplicates Z: 28 35.942 2.144 0.848 0.679 1.000 0.630 CA 1.481 28 residues pruned to eliminate duplicates Z: 43 33.392 2.056 0.679 0.646 0.905 0.714 CA 1.440 43 residues pruned to eliminate duplicates Z: 29 31.771 2.090 0.768 0.655 0.964 0.571 CB 1.459 29 residues pruned to eliminate duplicates Z: 28 35.832 2.142 0.837 0.682 0.963 0.667 CB 1.540 28 residues pruned to eliminate duplicates Z: 37 28.268 1.988 0.755 0.601 0.917 0.583 CB 1.338 37 residues pruned to eliminate duplicates Z: 33 30.744 2.077 0.775 0.594 0.906 0.719 CA 1.488 33 residues pruned to eliminate duplicates Z: 42 34.021 2.038 0.719 0.581 0.951 0.488 CB 1.475 42 residues pruned to eliminate duplicates Z: 41 33.205 2.063 0.689 0.580 0.950 0.525 CA 1.468 41 residues pruned to eliminate duplicates Z: 15 7.966 1.838 0.125 0.339 0.857 0.357 CA 1.432 13 residues pruned to eliminate duplicates Z: 13 6.772 1.548 0.731 0.542 0.750 0.417 N 0.934 13 residues pruned to eliminate duplicates Z: 38 23.634 1.957 0.553 0.591 0.892 0.486 CB 1.314 38 residues pruned to eliminate duplicates Z: 18 11.188 1.755 0.323 0.520 0.882 0.471 CA 1.299 18 residues pruned to eliminate duplicates Z: 7 10.712 1.824 0.489 0.878 1.000 1.000 CB 1.169 8 residues pruned to eliminate duplicates Z: 8 8.265 1.757 0.481 0.820 0.857 0.571 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 10.873 1.995 0.250 0.808 1.000 0.500 CA 1.361 8 residues pruned to eliminate duplicates Z: 7 8.627 2.000 0.279 0.662 0.833 0.667 CB 1.421 7 residues pruned to eliminate duplicates Z: 16 13.712 1.881 0.420 0.613 0.867 0.467 CA 1.374 16 residues pruned to eliminate duplicates Z: 44 34.618 2.019 0.681 0.661 0.930 0.651 CA 1.440 44 residues pruned to eliminate duplicates Z: 16 23.248 1.902 0.789 0.671 1.000 0.800 CA 1.506 13 residues pruned to eliminate duplicates Z: 12 5.967 1.438 0.450 0.439 0.818 0.636 CA 1.123 12 residues pruned to eliminate duplicates Z: 13 19.827 2.083 0.665 0.603 1.000 0.667 CB 1.497 13 residues pruned to eliminate duplicates Z: 13 19.185 2.134 0.772 0.655 0.833 0.667 CB 1.521 13 residues pruned to eliminate duplicates Z: 16 16.702 1.960 0.504 0.555 1.000 0.667 CB 1.386 16 residues pruned to eliminate duplicates Z: 14 24.591 2.086 0.869 0.620 0.923 0.692 CB 1.692 14 residues pruned to eliminate duplicates Z: 8 6.447 1.545 0.549 0.772 1.000 0.571 CB 0.800 8 residues pruned to eliminate duplicates Z: 16 19.112 2.041 0.609 0.561 0.933 0.667 CB 1.517 15 residues pruned to eliminate duplicates Z: 6 7.829 1.903 0.725 0.786 1.000 0.600 CB 0.829 6 residues pruned to eliminate duplicates Z: 17 17.685 2.066 0.505 0.519 0.938 0.500 CB 1.488 17 residues pruned to eliminate duplicates Z: 9 7.692 1.825 0.436 0.471 1.000 0.625 CA 1.069 9 residues pruned to eliminate duplicates Z: 19 12.474 1.913 0.431 0.431 0.833 0.500 CB 1.385 19 residues pruned to eliminate duplicates Z: 7 5.913 1.589 0.302 0.442 1.000 0.333 O 1.239 7 residues pruned to eliminate duplicates Z: 14 17.095 2.088 0.520 0.505 0.923 0.462 CA 1.610 14 residues pruned to eliminate duplicates Z: 15 19.305 2.109 0.489 0.564 0.929 0.500 CA 1.664 15 residues pruned to eliminate duplicates Z: 16 17.862 2.056 0.542 0.549 0.933 0.467 CB 1.486 16 residues pruned to eliminate duplicates Z: 21 22.995 2.033 0.647 0.622 1.000 0.700 CB 1.369 21 residues pruned to eliminate duplicates Z: 12 4.619 1.618 0.457 0.210 0.727 0.364 CB 1.145 306 residues left after pruning, divided into chains as follows: A: 16 B: 24 C: 10 D: 7 E: 7 F: 11 G: 6 H: 12 I: 9 J: 36 K: 14 L: 8 M: 10 N: 10 O: 28 P: 19 Q: 43 R: 15 S: 21 CC for partial structure against native data = 28.24 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.469, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2433 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 492 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 28.771 2.241 0.454 0.670 0.952 0.762 CB 1.730 B: 15 32.481 2.050 1.254 0.909 1.000 0.500 CA 1.333 C: 27 23.309 2.045 0.431 0.571 0.962 0.577 CB 1.517 21 residues pruned to eliminate duplicates D: 24 28.692 2.149 0.502 0.683 1.000 0.739 CB 1.566 24 residues pruned to eliminate duplicates E: 15 30.227 2.159 0.746 0.909 0.929 0.714 CB 1.638 F: 17 32.891 2.156 0.883 0.929 1.000 0.938 CA 1.417 15 residues pruned to eliminate duplicates G: 14 25.499 2.140 0.694 0.666 1.000 0.769 CB 1.674 H: 15 34.246 2.166 0.950 0.911 1.000 0.500 CA 1.536 15 residues pruned to eliminate duplicates I: 13 22.895 2.078 0.565 0.882 1.000 0.833 CA 1.471 J: 14 24.692 2.143 0.785 0.638 1.000 0.692 CB 1.573 14 residues pruned to eliminate duplicates K: 22 25.727 2.190 0.559 0.627 0.905 0.571 CB 1.614 22 residues pruned to eliminate duplicates L: 15 25.127 2.110 0.851 0.641 1.000 0.643 CB 1.507 15 residues pruned to eliminate duplicates M: 13 22.973 2.074 0.538 0.864 1.000 0.750 CA 1.525 13 residues pruned to eliminate duplicates N: 10 14.761 2.141 0.375 0.728 0.889 0.667 CB 1.531 O: 15 31.584 2.156 0.854 0.885 1.000 0.643 CB 1.525 15 residues pruned to eliminate duplicates P: 10 14.610 2.135 0.118 0.817 1.000 1.000 CB 1.550 Q: 13 27.104 2.251 1.046 0.651 0.917 0.583 CB 1.610 13 residues pruned to eliminate duplicates R: 15 26.284 2.134 0.727 0.858 0.929 0.571 CB 1.511 15 residues pruned to eliminate duplicates S: 16 34.826 2.183 0.995 0.917 1.000 0.733 CA 1.457 16 residues pruned to eliminate duplicates T: 11 24.222 2.109 0.668 0.901 1.000 0.800 CA 1.554 U: 16 36.463 2.217 1.057 0.926 0.933 0.733 CA 1.552 16 residues pruned to eliminate duplicates V: 14 25.548 2.151 0.703 0.698 1.000 0.769 CB 1.614 14 residues pruned to eliminate duplicates W: 8 14.194 2.015 0.379 0.739 1.000 0.714 CB 1.557 X: 13 26.739 2.080 0.789 0.762 1.000 0.583 N 1.644 13 residues pruned to eliminate duplicates Y: 12 19.519 2.137 0.345 0.875 1.000 1.000 CA 1.490 12 residues pruned to eliminate duplicates Z: 12 23.216 2.162 0.487 0.889 0.909 0.818 CB 1.724 12 residues pruned to eliminate duplicates Z: 11 27.740 2.247 0.683 0.871 1.000 0.900 CA 1.692 11 residues pruned to eliminate duplicates Z: 17 34.897 2.124 1.081 0.936 1.000 0.688 CB 1.374 17 residues pruned to eliminate duplicates Z: 14 27.887 2.182 0.648 0.913 0.923 0.769 CA 1.649 14 residues pruned to eliminate duplicates Z: 8 4.903 1.759 0.867 0.461 0.714 0.429 CB 0.822 Z: 10 17.264 2.111 0.360 0.885 1.000 0.778 CB 1.447 10 residues pruned to eliminate duplicates Z: 13 26.714 2.079 0.634 0.847 1.000 0.417 N 1.686 13 residues pruned to eliminate duplicates Z: 12 23.145 2.169 0.635 0.920 0.909 0.636 CB 1.524 20 residues pruned to eliminate duplicates Z: 17 32.262 2.134 0.905 0.905 1.000 0.750 CB 1.412 17 residues pruned to eliminate duplicates Z: 10 7.204 2.007 0.208 0.495 0.889 0.778 CB 1.121 Z: 6 9.379 1.865 0.668 0.717 0.800 0.600 CA 1.385 Z: 13 20.768 1.946 0.684 0.868 1.000 0.833 CA 1.337 13 residues pruned to eliminate duplicates Z: 10 14.526 1.962 0.492 0.893 1.000 1.000 CB 1.187 9 residues pruned to eliminate duplicates Z: 17 27.984 2.119 0.698 0.947 1.000 0.875 CA 1.344 17 residues pruned to eliminate duplicates Z: 6 8.543 1.983 0.491 0.672 0.800 0.600 CA 1.377 7 residues pruned to eliminate duplicates Z: 9 17.672 2.139 0.392 0.821 1.000 0.750 CB 1.589 9 residues pruned to eliminate duplicates Z: 12 18.322 2.008 0.391 0.849 1.000 0.727 CA 1.466 12 residues pruned to eliminate duplicates Z: 16 24.131 2.090 0.564 0.875 0.933 0.733 CB 1.486 16 residues pruned to eliminate duplicates Z: 10 13.571 2.047 0.258 0.873 0.889 0.778 CA 1.439 10 residues pruned to eliminate duplicates Z: 11 13.241 1.997 0.264 0.880 0.900 0.700 N 1.335 Z: 12 6.807 1.607 0.801 0.540 0.818 0.636 CB 0.834 Z: 13 17.691 1.850 0.750 0.788 0.917 0.667 CA 1.337 13 residues pruned to eliminate duplicates Z: 11 15.431 1.950 0.333 0.883 1.000 0.900 CB 1.358 11 residues pruned to eliminate duplicates Z: 8 9.921 2.007 0.345 0.651 0.857 0.714 CB 1.409 Z: 10 14.147 1.873 0.297 0.897 1.000 0.889 CB 1.390 10 residues pruned to eliminate duplicates Z: 12 15.981 1.881 0.417 0.833 1.000 0.545 CB 1.357 13 residues pruned to eliminate duplicates Z: 10 10.644 1.896 0.952 0.559 0.778 0.667 CB 1.163 Z: 15 20.035 2.110 0.534 0.555 0.929 0.571 CB 1.689 5 residues pruned to eliminate duplicates Z: 9 15.682 2.200 0.257 0.855 1.000 0.750 CB 1.479 9 residues pruned to eliminate duplicates Z: 21 17.137 2.038 0.460 0.417 0.900 0.600 CA 1.560 14 residues pruned to eliminate duplicates Z: 11 19.074 2.129 0.407 0.906 1.000 0.900 CA 1.433 11 residues pruned to eliminate duplicates Z: 9 19.033 1.952 1.026 0.770 0.875 0.750 CA 1.531 10 residues pruned to eliminate duplicates Z: 10 14.302 2.078 0.497 0.854 0.778 0.444 CA 1.455 Z: 12 27.819 2.190 0.695 0.885 0.909 0.455 CB 1.795 12 residues pruned to eliminate duplicates Z: 11 10.123 1.684 0.347 0.470 1.000 0.800 N 1.455 Z: 12 20.739 2.091 0.456 0.856 1.000 0.636 CA 1.514 12 residues pruned to eliminate duplicates Z: 23 24.652 2.018 0.694 0.489 0.909 0.545 CA 1.709 21 residues pruned to eliminate duplicates Z: 12 12.798 1.855 0.381 0.874 0.909 0.545 CA 1.206 11 residues pruned to eliminate duplicates Z: 12 21.191 2.017 0.927 0.867 1.000 0.636 CB 1.203 12 residues pruned to eliminate duplicates Z: 24 27.766 2.205 0.468 0.642 0.913 0.696 CB 1.716 23 residues pruned to eliminate duplicates Z: 16 28.530 2.207 0.609 0.931 1.000 0.933 CA 1.450 16 residues pruned to eliminate duplicates Z: 16 26.714 2.165 0.748 0.926 1.000 1.000 CA 1.278 16 residues pruned to eliminate duplicates Z: 12 18.111 1.988 0.546 0.805 0.909 0.545 CA 1.497 12 residues pruned to eliminate duplicates Z: 16 23.830 2.114 0.630 0.864 0.867 0.733 CB 1.511 16 residues pruned to eliminate duplicates Z: 11 5.139 1.737 0.303 0.351 0.800 0.400 CB 1.054 11 residues pruned to eliminate duplicates Z: 12 18.541 1.927 0.650 0.827 1.000 0.636 N 1.325 10 residues pruned to eliminate duplicates Z: 10 17.420 2.103 0.272 0.877 1.000 0.667 CB 1.576 10 residues pruned to eliminate duplicates Z: 16 32.878 2.082 0.945 0.909 1.000 0.800 CB 1.488 15 residues pruned to eliminate duplicates Z: 7 6.019 1.795 0.404 0.530 0.833 0.667 CB 1.136 7 residues pruned to eliminate duplicates Z: 7 8.181 1.768 0.492 0.669 0.833 0.833 CB 1.299 7 residues pruned to eliminate duplicates Z: 10 25.415 2.241 0.867 0.894 1.000 1.000 CA 1.452 10 residues pruned to eliminate duplicates Z: 11 11.564 1.712 0.513 0.860 0.900 0.900 CA 1.153 11 residues pruned to eliminate duplicates Z: 16 28.416 2.111 0.794 0.922 0.933 0.933 CB 1.460 16 residues pruned to eliminate duplicates Z: 23 20.712 2.012 0.702 0.513 0.773 0.591 CB 1.647 23 residues pruned to eliminate duplicates Z: 8 4.353 1.614 -0.240 0.596 1.000 0.429 CB 1.223 Z: 15 9.137 1.733 0.343 0.481 0.786 0.500 N 1.361 8 residues pruned to eliminate duplicates Z: 8 12.384 1.949 0.337 0.825 0.857 0.714 CA 1.582 Z: 13 18.740 2.005 0.667 0.742 0.917 0.500 CA 1.423 13 residues pruned to eliminate duplicates Z: 12 15.112 1.867 0.574 0.827 0.909 0.909 CA 1.285 11 residues pruned to eliminate duplicates Z: 10 3.988 1.643 0.368 0.288 0.667 0.556 O 1.125 12 residues pruned to eliminate duplicates Z: 6 6.632 1.707 0.645 0.529 1.000 0.800 CB 1.026 Z: 11 13.414 2.023 0.616 0.812 0.700 0.700 CA 1.413 12 residues pruned to eliminate duplicates Z: 15 35.477 2.261 1.005 0.938 1.000 1.000 CA 1.455 15 residues pruned to eliminate duplicates Z: 11 20.990 1.990 0.922 0.819 1.000 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 17 30.913 2.096 0.865 0.937 1.000 0.875 CA 1.376 17 residues pruned to eliminate duplicates Z: 16 23.743 2.111 0.586 0.869 0.867 0.867 CA 1.543 16 residues pruned to eliminate duplicates Z: 12 13.863 1.941 0.557 0.869 0.727 0.545 CA 1.390 12 residues pruned to eliminate duplicates Z: 13 20.210 2.193 0.527 0.587 1.000 0.667 CB 1.603 13 residues pruned to eliminate duplicates Z: 14 26.844 1.981 0.763 0.829 1.000 0.385 N 1.604 14 residues pruned to eliminate duplicates Z: 15 12.471 1.932 0.658 0.432 0.786 0.571 CA 1.421 15 residues pruned to eliminate duplicates Z: 15 42.795 2.291 1.214 0.941 1.000 0.857 CA 1.565 15 residues pruned to eliminate duplicates Z: 7 14.778 2.103 0.681 0.844 1.000 0.667 CB 1.270 Z: 9 6.084 1.669 0.242 0.626 0.875 0.625 CB 1.054 Z: 16 27.152 2.091 0.744 0.870 0.933 0.667 CB 1.504 16 residues pruned to eliminate duplicates Z: 12 13.102 1.757 0.375 0.878 1.000 0.909 CB 1.186 12 residues pruned to eliminate duplicates Z: 8 16.598 1.980 0.488 0.846 1.000 0.857 CA 1.582 8 residues pruned to eliminate duplicates Z: 7 6.067 1.871 -0.061 0.681 1.000 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 16 24.115 2.086 0.540 0.862 0.933 0.867 CB 1.525 16 residues pruned to eliminate duplicates Z: 15 23.120 2.190 0.465 0.935 1.000 0.929 CA 1.343 15 residues pruned to eliminate duplicates Z: 10 16.351 1.939 0.626 0.606 1.000 0.667 CB 1.563 8 residues pruned to eliminate duplicates Z: 11 12.590 1.810 0.753 0.634 0.900 0.500 CB 1.229 11 residues pruned to eliminate duplicates Z: 20 20.386 1.949 0.587 0.610 0.895 0.579 CB 1.523 19 residues pruned to eliminate duplicates Z: 9 10.812 1.718 0.609 0.799 0.875 0.500 CA 1.217 9 residues pruned to eliminate duplicates Z: 10 7.151 1.620 0.545 0.597 0.778 0.444 CB 1.116 Z: 14 11.057 2.050 0.103 0.497 0.923 0.538 CB 1.474 14 residues pruned to eliminate duplicates Z: 12 5.399 1.569 0.050 0.423 0.909 0.455 CB 1.179 8 residues pruned to eliminate duplicates Z: 8 11.264 1.727 0.671 0.693 1.000 0.857 CA 1.236 Z: 8 5.160 1.853 -0.008 0.575 1.000 0.857 CB 0.987 8 residues pruned to eliminate duplicates Z: 13 23.879 2.171 0.688 0.659 1.000 0.667 CB 1.623 13 residues pruned to eliminate duplicates Z: 7 10.031 1.943 0.710 0.817 0.833 0.667 CA 1.123 7 residues pruned to eliminate duplicates Z: 15 36.245 2.149 1.198 0.931 1.000 0.714 CA 1.433 15 residues pruned to eliminate duplicates Z: 10 16.466 2.103 0.293 0.880 1.000 0.778 CB 1.463 10 residues pruned to eliminate duplicates Z: 6 6.204 1.841 0.462 0.616 0.800 0.800 CB 1.154 6 residues pruned to eliminate duplicates Z: 7 5.424 1.897 0.026 0.561 1.000 0.833 CB 1.072 7 residues pruned to eliminate duplicates Z: 21 34.721 2.274 0.706 0.717 0.950 0.750 CB 1.732 22 residues pruned to eliminate duplicates Z: 6 13.951 2.038 0.850 0.849 1.000 1.000 CB 1.227 7 residues pruned to eliminate duplicates Z: 24 23.721 1.971 0.817 0.486 0.870 0.565 CB 1.610 24 residues pruned to eliminate duplicates Z: 11 23.051 2.146 0.726 0.890 1.000 0.900 CB 1.415 11 residues pruned to eliminate duplicates Z: 9 12.131 1.862 0.563 0.437 1.000 0.500 O 1.573 10 residues pruned to eliminate duplicates Z: 11 15.085 1.994 0.476 0.884 0.900 0.600 CA 1.301 11 residues pruned to eliminate duplicates Z: 7 5.088 1.741 0.247 0.459 0.833 0.500 CA 1.197 Z: 8 9.513 1.842 0.514 0.538 0.857 0.571 CA 1.449 11 residues pruned to eliminate duplicates Z: 39 32.092 2.050 0.724 0.546 0.921 0.605 CA 1.529 28 residues pruned to eliminate duplicates Z: 14 34.613 2.192 0.969 0.905 1.000 0.923 CA 1.583 14 residues pruned to eliminate duplicates Z: 13 8.394 1.825 0.305 0.472 0.833 0.583 CB 1.257 Z: 8 3.973 1.477 0.428 0.452 0.857 0.714 C 0.873 8 residues pruned to eliminate duplicates Z: 6 7.116 1.769 0.647 0.446 1.000 0.400 CB 1.155 Z: 12 17.594 1.961 0.349 0.904 1.000 0.636 CB 1.428 10 residues pruned to eliminate duplicates Z: 11 13.949 1.778 0.480 0.840 0.900 0.800 CA 1.390 11 residues pruned to eliminate duplicates Z: 8 18.513 2.039 0.811 0.739 1.000 0.571 N 1.530 8 residues pruned to eliminate duplicates Z: 18 12.333 1.861 0.289 0.531 0.941 0.647 CB 1.285 18 residues pruned to eliminate duplicates Z: 9 10.938 1.878 0.250 0.879 0.875 0.750 CA 1.365 9 residues pruned to eliminate duplicates Z: 9 5.915 1.894 0.186 0.566 0.750 0.625 N 1.164 6 residues pruned to eliminate duplicates Z: 9 9.155 1.908 -0.179 0.899 1.000 1.000 CA 1.477 8 residues pruned to eliminate duplicates Z: 10 19.088 2.029 0.702 0.852 1.000 0.444 CA 1.362 10 residues pruned to eliminate duplicates Z: 7 4.887 1.534 0.676 0.433 0.833 0.667 O 0.999 Z: 13 11.136 1.726 0.485 0.804 0.917 0.750 CA 1.049 13 residues pruned to eliminate duplicates Z: 8 3.426 1.455 0.817 0.239 0.571 0.429 N 1.159 Z: 12 5.580 1.669 0.034 0.567 0.909 0.818 CB 1.005 9 residues pruned to eliminate duplicates Z: 8 3.607 1.855 -0.414 0.596 1.000 0.857 CB 1.144 Z: 8 11.243 1.799 0.260 0.783 1.000 1.000 CB 1.461 Z: 14 26.342 2.149 0.795 0.652 1.000 0.769 CB 1.644 14 residues pruned to eliminate duplicates Z: 8 3.216 1.479 0.538 0.308 0.857 0.429 CB 0.772 Z: 6 3.529 1.357 0.456 0.523 1.000 0.400 O 0.781 Z: 6 5.842 1.664 0.376 0.713 1.000 0.800 CB 0.941 Z: 25 39.543 2.195 1.051 0.759 0.958 0.750 CA 1.486 28 residues pruned to eliminate duplicates Z: 15 30.167 2.162 0.718 0.874 1.000 0.929 CB 1.579 15 residues pruned to eliminate duplicates Z: 14 9.182 1.853 0.355 0.397 0.846 0.615 CA 1.336 14 residues pruned to eliminate duplicates Z: 9 8.752 1.813 0.406 0.791 0.875 0.625 N 1.075 9 residues pruned to eliminate duplicates Z: 9 9.789 1.820 0.839 0.494 0.750 0.500 CB 1.387 10 residues pruned to eliminate duplicates Z: 10 7.225 1.878 0.459 0.340 0.778 0.333 CB 1.346 10 residues pruned to eliminate duplicates Z: 6 5.521 1.977 0.016 0.757 1.000 0.800 CB 0.978 Z: 9 3.862 1.796 0.031 0.253 0.875 0.375 CB 1.118 8 residues pruned to eliminate duplicates Z: 29 24.569 2.078 0.469 0.611 0.857 0.750 CB 1.597 21 residues pruned to eliminate duplicates Z: 11 13.186 2.040 0.071 0.851 0.900 0.400 N 1.569 11 residues pruned to eliminate duplicates Z: 9 12.871 2.176 0.128 0.884 1.000 1.000 CA 1.338 9 residues pruned to eliminate duplicates Z: 7 6.397 1.784 0.463 0.515 0.833 0.667 N 1.183 7 residues pruned to eliminate duplicates Z: 9 8.647 2.048 -0.157 0.837 1.000 0.875 CB 1.324 9 residues pruned to eliminate duplicates Z: 13 13.368 1.763 0.620 0.815 0.833 0.667 CA 1.233 13 residues pruned to eliminate duplicates Z: 11 5.836 1.800 0.581 0.261 0.800 0.600 CA 1.066 8 residues pruned to eliminate duplicates Z: 6 5.051 1.627 0.270 0.446 1.000 0.600 O 1.155 Z: 18 14.318 1.947 0.454 0.412 0.824 0.529 CA 1.635 18 residues pruned to eliminate duplicates Z: 9 3.523 1.655 -0.006 0.441 0.750 0.500 CB 1.072 Z: 9 8.758 1.832 0.529 0.573 0.750 0.625 N 1.373 9 residues pruned to eliminate duplicates Z: 9 14.213 1.792 0.665 0.800 1.000 0.500 CB 1.296 9 residues pruned to eliminate duplicates Z: 15 33.159 2.102 0.829 0.893 1.000 0.857 CA 1.655 15 residues pruned to eliminate duplicates Z: 37 19.277 1.979 0.557 0.512 0.806 0.556 CA 1.279 37 residues pruned to eliminate duplicates Z: 8 5.930 1.525 0.194 0.580 1.000 0.571 CB 1.140 Z: 24 21.437 1.947 0.659 0.575 0.957 0.565 CB 1.346 24 residues pruned to eliminate duplicates Z: 29 31.426 2.062 0.791 0.720 0.964 0.786 CA 1.366 25 residues pruned to eliminate duplicates Z: 23 23.372 2.048 0.501 0.557 0.955 0.636 CB 1.608 23 residues pruned to eliminate duplicates Z: 7 7.145 1.782 0.370 0.530 1.000 0.500 CB 1.161 Z: 7 12.021 2.007 0.710 0.704 1.000 1.000 CB 1.188 6 residues pruned to eliminate duplicates Z: 10 2.658 1.683 0.323 0.343 0.778 0.667 CB 0.607 10 residues pruned to eliminate duplicates Z: 8 6.322 1.604 0.449 0.379 1.000 0.571 CB 1.169 Z: 7 4.566 1.568 0.124 0.453 0.833 0.500 O 1.333 5 residues pruned to eliminate duplicates Z: 6 4.810 1.557 0.258 0.552 1.000 0.600 CA 1.045 6 residues pruned to eliminate duplicates Z: 10 23.569 2.200 0.829 0.923 1.000 0.556 CA 1.372 10 residues pruned to eliminate duplicates Z: 16 33.323 2.145 1.306 0.880 1.000 0.867 CB 1.260 16 residues pruned to eliminate duplicates Z: 9 4.937 1.633 -0.178 0.671 0.875 0.875 N 1.270 8 residues pruned to eliminate duplicates Z: 13 27.586 2.073 0.682 0.904 1.000 0.833 CA 1.627 13 residues pruned to eliminate duplicates Z: 23 29.950 2.239 0.512 0.641 0.955 0.773 CB 1.732 28 residues pruned to eliminate duplicates Z: 30 26.198 2.087 0.722 0.599 0.828 0.724 CA 1.488 30 residues pruned to eliminate duplicates Z: 21 20.863 2.074 0.470 0.585 0.950 0.750 CB 1.484 21 residues pruned to eliminate duplicates Z: 6 2.275 1.152 0.730 0.468 0.800 0.600 CB 0.659 Z: 6 10.690 1.912 0.185 0.801 1.000 1.000 CB 1.622 6 residues pruned to eliminate duplicates Z: 8 8.323 1.928 0.114 0.764 1.000 0.714 CA 1.159 8 residues pruned to eliminate duplicates Z: 7 5.961 1.958 0.060 0.717 0.833 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 8 2.661 1.721 -0.022 0.395 0.714 0.714 CB 0.935 5 residues pruned to eliminate duplicates Z: 10 22.950 2.172 0.959 0.902 1.000 0.778 CA 1.282 11 residues pruned to eliminate duplicates Z: 12 18.821 1.980 0.582 0.822 0.909 0.818 CA 1.507 12 residues pruned to eliminate duplicates Z: 41 30.069 2.030 0.635 0.588 0.950 0.825 CA 1.386 41 residues pruned to eliminate duplicates Z: 11 16.881 1.733 0.735 0.837 1.000 0.700 CA 1.328 9 residues pruned to eliminate duplicates Z: 8 2.316 1.284 0.328 0.327 0.857 0.571 CB 0.724 Z: 9 9.312 1.693 0.433 0.523 1.000 0.625 N 1.327 9 residues pruned to eliminate duplicates Z: 13 15.829 1.931 0.535 0.802 0.917 0.750 CA 1.291 13 residues pruned to eliminate duplicates Z: 7 3.331 1.589 0.317 0.289 0.667 0.500 CB 1.236 Z: 9 6.869 1.896 0.878 0.626 0.750 0.375 CB 0.807 Z: 13 10.407 1.846 0.528 0.408 0.750 0.500 CB 1.565 13 residues pruned to eliminate duplicates Z: 11 14.020 1.854 0.687 0.851 1.000 0.400 CA 1.049 11 residues pruned to eliminate duplicates Z: 8 5.697 1.663 0.086 0.559 0.857 0.714 O 1.314 8 residues pruned to eliminate duplicates Z: 8 14.261 1.999 0.324 0.815 1.000 0.857 CB 1.549 8 residues pruned to eliminate duplicates Z: 7 8.282 1.554 0.756 0.897 1.000 1.000 CA 0.887 Z: 12 14.375 1.945 0.114 0.808 1.000 0.727 CB 1.529 12 residues pruned to eliminate duplicates Z: 6 9.158 1.824 0.288 0.872 1.000 1.000 CB 1.271 6 residues pruned to eliminate duplicates Z: 6 2.851 1.566 0.791 0.431 0.600 0.600 CB 0.813 Z: 28 37.601 2.097 0.814 0.700 1.000 0.815 CB 1.584 29 residues pruned to eliminate duplicates Z: 6 9.114 1.692 0.671 0.709 0.800 0.800 N 1.490 5 residues pruned to eliminate duplicates Z: 9 16.051 2.080 0.443 0.864 1.000 0.625 N 1.386 9 residues pruned to eliminate duplicates Z: 17 25.839 2.100 0.694 0.918 1.000 1.000 CA 1.281 17 residues pruned to eliminate duplicates Z: 8 9.470 1.922 0.330 0.754 0.857 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 11 8.839 1.526 0.626 0.491 0.900 0.600 N 1.263 Z: 6 9.894 1.666 0.879 0.633 1.000 0.600 CA 1.248 5 residues pruned to eliminate duplicates Z: 10 13.723 1.775 1.043 0.627 0.778 0.667 N 1.439 10 residues pruned to eliminate duplicates Z: 11 5.249 1.507 0.562 0.378 0.800 0.400 N 1.004 11 residues pruned to eliminate duplicates Z: 7 3.468 1.754 0.231 0.471 0.667 0.667 CB 1.013 7 residues pruned to eliminate duplicates Z: 13 17.485 1.871 0.637 0.763 1.000 0.583 CB 1.305 13 residues pruned to eliminate duplicates Z: 7 4.886 1.517 0.014 0.513 1.000 0.333 N 1.280 Z: 8 3.287 1.558 -0.101 0.566 0.857 0.857 CB 0.971 8 residues pruned to eliminate duplicates Z: 8 7.237 1.755 0.087 0.723 1.000 0.714 CB 1.172 8 residues pruned to eliminate duplicates Z: 6 3.018 1.888 -0.187 0.367 1.000 0.800 CA 1.015 Z: 8 6.897 1.849 0.065 0.552 1.000 0.857 CB 1.258 8 residues pruned to eliminate duplicates Z: 6 5.927 1.318 0.558 0.692 1.000 1.000 CA 1.083 Z: 13 7.650 1.778 0.269 0.308 0.833 0.500 CA 1.454 13 residues pruned to eliminate duplicates Z: 11 6.741 1.674 0.577 0.321 0.700 0.400 CA 1.406 11 residues pruned to eliminate duplicates Z: 8 11.046 1.802 0.646 0.793 0.857 0.286 CA 1.270 8 residues pruned to eliminate duplicates Z: 45 26.738 1.946 0.646 0.519 0.864 0.636 CA 1.430 45 residues pruned to eliminate duplicates Z: 10 15.047 1.989 0.596 0.883 0.889 0.222 CB 1.285 10 residues pruned to eliminate duplicates Z: 7 4.353 1.486 0.645 0.843 0.667 0.667 CB 0.812 7 residues pruned to eliminate duplicates Z: 9 4.133 1.731 0.582 0.444 0.625 0.500 CB 0.905 Z: 28 37.944 2.122 0.808 0.767 1.000 0.815 CB 1.502 28 residues pruned to eliminate duplicates Z: 7 5.549 1.790 0.113 0.580 0.833 0.667 CB 1.263 Z: 6 4.090 1.467 0.522 0.593 0.800 0.400 CB 0.938 Z: 8 8.048 1.792 0.630 0.652 0.857 0.714 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 2.242 1.089 0.116 0.570 1.000 0.600 CA 0.771 Z: 6 5.030 1.611 0.386 0.654 0.800 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 13 18.654 2.201 0.600 0.649 1.000 0.833 CA 1.332 16 residues pruned to eliminate duplicates Z: 13 22.098 2.179 0.615 0.647 1.000 0.667 CB 1.581 13 residues pruned to eliminate duplicates Z: 9 4.449 1.688 0.263 0.500 0.875 0.625 N 0.843 9 residues pruned to eliminate duplicates Z: 11 5.361 1.668 0.539 0.479 0.800 0.700 CB 0.843 11 residues pruned to eliminate duplicates Z: 11 7.454 1.734 0.424 0.482 0.800 0.700 N 1.216 11 residues pruned to eliminate duplicates Z: 9 9.700 1.792 0.874 0.539 0.875 0.750 CB 1.124 12 residues pruned to eliminate duplicates Z: 10 16.124 2.095 0.395 0.881 1.000 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 7 9.115 1.527 0.896 0.899 1.000 0.667 CB 0.918 7 residues pruned to eliminate duplicates Z: 8 4.928 1.616 0.744 0.449 0.857 0.571 N 0.813 8 residues pruned to eliminate duplicates Z: 9 8.824 1.550 0.829 0.580 0.875 0.750 CB 1.164 Z: 13 18.143 2.105 0.617 0.610 0.917 0.917 CB 1.512 13 residues pruned to eliminate duplicates Z: 10 13.397 1.805 0.355 0.838 1.000 1.000 CA 1.365 10 residues pruned to eliminate duplicates Z: 7 9.126 1.807 0.262 0.623 1.000 0.833 N 1.454 Z: 8 3.228 1.476 0.197 0.331 0.714 0.571 O 1.163 8 residues pruned to eliminate duplicates Z: 10 23.726 2.166 0.932 0.868 1.000 0.667 CA 1.382 10 residues pruned to eliminate duplicates Z: 6 2.472 1.574 0.058 0.521 0.800 0.600 CB 0.812 Z: 9 18.880 1.946 1.257 0.817 0.750 0.500 CB 1.538 9 residues pruned to eliminate duplicates Z: 15 6.436 1.658 0.112 0.564 0.929 0.643 CB 0.944 9 residues pruned to eliminate duplicates Z: 18 14.902 1.934 0.429 0.508 0.882 0.529 CA 1.469 18 residues pruned to eliminate duplicates Z: 9 9.428 1.783 0.565 0.428 0.875 0.625 N 1.472 9 residues pruned to eliminate duplicates Z: 11 20.612 2.002 0.677 0.901 1.000 0.800 CB 1.385 10 residues pruned to eliminate duplicates Z: 13 11.891 1.893 0.350 0.494 0.917 0.750 CB 1.475 13 residues pruned to eliminate duplicates Z: 7 2.625 1.791 -0.212 0.777 1.000 1.000 CB 0.594 Z: 8 8.088 1.765 0.562 0.641 1.000 0.714 CB 0.972 9 residues pruned to eliminate duplicates Z: 8 2.062 1.295 0.066 0.353 0.714 0.571 N 0.927 8 residues pruned to eliminate duplicates Z: 7 7.251 1.748 0.961 0.745 0.833 0.500 CB 0.832 7 residues pruned to eliminate duplicates Z: 6 2.019 1.156 0.504 0.256 1.000 0.400 N 0.688 Z: 10 9.420 1.755 0.640 0.499 0.778 0.667 CA 1.404 10 residues pruned to eliminate duplicates Z: 10 8.705 1.925 0.327 0.588 0.778 0.778 CA 1.341 10 residues pruned to eliminate duplicates Z: 8 8.597 1.768 0.488 0.576 1.000 0.714 CB 1.148 7 residues pruned to eliminate duplicates Z: 32 12.516 1.795 0.364 0.458 0.806 0.581 CB 1.188 28 residues pruned to eliminate duplicates Z: 6 2.700 1.502 0.098 0.608 0.600 0.400 CB 1.102 Z: 7 7.343 1.575 0.538 0.896 1.000 1.000 CA 0.886 7 residues pruned to eliminate duplicates Z: 16 7.040 1.781 0.277 0.510 0.733 0.333 CB 1.079 16 residues pruned to eliminate duplicates Z: 21 7.343 1.582 0.293 0.332 0.800 0.250 CA 1.206 14 residues pruned to eliminate duplicates Z: 12 15.179 1.912 0.225 0.899 1.000 0.818 CB 1.396 12 residues pruned to eliminate duplicates Z: 10 20.795 2.120 0.800 0.883 1.000 0.889 CA 1.313 10 residues pruned to eliminate duplicates 7 1.219 1.348 0.620 0.330 0.667 0.500 CB 0.412 ? Z: 7 8.129 1.614 0.428 0.646 1.000 0.667 CA 1.256 Z: 8 5.133 1.409 0.606 0.519 1.000 0.714 CB 0.841 10 1.186 1.387 0.614 0.249 0.667 0.556 CB 0.354 ? Z: 9 11.480 1.865 0.611 0.579 0.875 0.750 CB 1.430 9 residues pruned to eliminate duplicates Z: 7 3.782 1.294 0.582 0.322 1.000 0.500 CB 0.918 Using tripeptides from previous cycle as seeds Z: 16 26.686 2.107 0.608 0.852 0.933 0.733 CA 1.612 16 residues pruned to eliminate duplicates Z: 16 28.605 2.109 0.652 0.850 0.933 0.867 CB 1.684 16 residues pruned to eliminate duplicates Z: 15 32.972 2.171 0.928 0.860 0.929 0.857 CA 1.668 16 residues pruned to eliminate duplicates Z: 15 31.537 2.146 0.966 0.822 0.929 0.786 CA 1.628 15 residues pruned to eliminate duplicates Z: 15 34.230 2.161 0.831 0.896 1.000 1.000 CB 1.657 15 residues pruned to eliminate duplicates Z: 17 27.916 2.017 0.879 0.719 0.938 0.688 CB 1.611 17 residues pruned to eliminate duplicates Z: 18 25.743 1.984 0.971 0.723 1.000 0.412 CB 1.305 18 residues pruned to eliminate duplicates Z: 20 21.923 1.972 0.891 0.666 0.789 0.526 CB 1.465 20 residues pruned to eliminate duplicates Z: 14 36.709 2.236 1.022 0.893 1.000 0.692 CA 1.616 15 residues pruned to eliminate duplicates Z: 14 24.633 2.147 0.966 0.868 1.000 0.462 CB 1.183 14 residues pruned to eliminate duplicates Z: 15 28.741 2.084 0.857 0.845 0.929 0.357 CB 1.589 15 residues pruned to eliminate duplicates Z: 17 27.617 2.065 0.842 0.795 0.938 0.688 CA 1.495 17 residues pruned to eliminate duplicates Z: 17 25.628 2.039 0.678 0.862 0.938 0.812 CA 1.467 16 residues pruned to eliminate duplicates Z: 16 27.313 2.106 0.607 0.913 0.933 0.933 CB 1.580 16 residues pruned to eliminate duplicates Z: 8 7.813 1.713 0.478 0.449 1.000 0.571 CA 1.228 9 residues pruned to eliminate duplicates Z: 6 3.025 1.833 -0.204 0.345 0.800 0.000 N 1.370 Z: 7 2.834 1.687 -0.112 0.179 0.833 0.167 CB 1.365 8 residues pruned to eliminate duplicates Z: 8 6.504 1.693 0.176 0.432 1.000 0.286 CA 1.325 8 residues pruned to eliminate duplicates Z: 11 16.616 2.073 0.408 0.699 1.000 0.700 N 1.502 11 residues pruned to eliminate duplicates Z: 24 17.671 1.992 0.478 0.485 0.826 0.609 CB 1.539 36 residues pruned to eliminate duplicates Z: 12 18.215 1.969 0.327 0.876 1.000 0.727 CB 1.528 12 residues pruned to eliminate duplicates Z: 14 13.881 1.824 0.428 0.636 0.923 0.538 CB 1.410 14 residues pruned to eliminate duplicates Z: 12 11.668 1.918 0.423 0.735 0.727 0.455 N 1.436 12 residues pruned to eliminate duplicates Z: 11 11.945 2.090 0.526 0.723 0.700 0.500 CB 1.383 11 residues pruned to eliminate duplicates Z: 11 11.367 2.012 0.278 0.699 0.900 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 13 14.433 1.889 0.457 0.789 0.917 0.500 CB 1.282 13 residues pruned to eliminate duplicates Z: 14 15.217 1.743 0.573 0.776 0.923 0.692 CA 1.307 14 residues pruned to eliminate duplicates Z: 11 7.227 1.780 0.276 0.457 0.800 0.600 N 1.314 Z: 6 2.074 1.422 0.552 0.437 0.800 0.600 CB 0.561 Z: 6 3.953 1.469 0.478 0.364 0.800 0.600 CB 1.178 6 residues pruned to eliminate duplicates Z: 8 11.491 2.023 0.370 0.535 0.857 0.857 N 1.767 8 residues pruned to eliminate duplicates Z: 11 7.917 1.747 0.498 0.406 0.800 0.700 N 1.319 11 residues pruned to eliminate duplicates Z: 12 7.955 1.686 0.347 0.426 0.909 0.636 N 1.255 12 residues pruned to eliminate duplicates Z: 7 5.424 1.415 0.837 0.864 1.000 1.000 CA 0.625 7 residues pruned to eliminate duplicates Z: 8 6.943 1.545 0.767 0.846 0.857 0.571 CB 0.833 7 residues pruned to eliminate duplicates Z: 8 8.299 1.383 0.897 0.862 1.000 0.714 CA 0.878 8 residues pruned to eliminate duplicates Z: 6 7.649 1.454 1.160 0.844 1.000 1.000 CA 0.810 6 residues pruned to eliminate duplicates Z: 7 8.807 1.547 0.923 0.887 1.000 0.667 CA 0.871 7 residues pruned to eliminate duplicates Z: 11 14.948 1.875 0.665 0.573 1.000 0.400 CB 1.411 13 residues pruned to eliminate duplicates Z: 6 4.416 1.566 0.360 0.361 1.000 0.400 CA 1.077 6 residues pruned to eliminate duplicates Z: 18 11.005 1.714 0.553 0.470 0.882 0.471 CB 1.172 18 residues pruned to eliminate duplicates Z: 6 3.461 1.705 0.410 0.260 0.800 0.600 CA 1.059 5 residues pruned to eliminate duplicates Z: 10 17.392 2.020 0.696 0.870 0.889 0.778 CA 1.390 10 residues pruned to eliminate duplicates Z: 16 14.794 1.827 0.558 0.669 0.867 0.533 CB 1.324 12 residues pruned to eliminate duplicates Z: 11 15.127 1.982 0.393 0.886 0.900 0.600 CA 1.390 11 residues pruned to eliminate duplicates Z: 13 9.527 1.912 0.617 0.491 0.667 0.500 CA 1.346 13 residues pruned to eliminate duplicates Z: 15 17.253 1.841 0.571 0.710 0.929 0.571 CA 1.419 15 residues pruned to eliminate duplicates Z: 15 14.432 1.834 0.636 0.564 0.929 0.571 CA 1.302 15 residues pruned to eliminate duplicates Z: 12 18.559 1.952 0.575 0.883 0.909 0.545 CA 1.448 12 residues pruned to eliminate duplicates Z: 16 14.358 1.763 0.486 0.685 0.933 0.533 CA 1.279 16 residues pruned to eliminate duplicates Z: 15 13.326 1.841 0.452 0.746 0.786 0.500 CA 1.360 15 residues pruned to eliminate duplicates Z: 18 13.613 1.721 0.706 0.635 0.765 0.412 CB 1.295 18 residues pruned to eliminate duplicates Z: 8 8.784 1.712 0.203 0.744 1.000 1.000 O 1.296 8 residues pruned to eliminate duplicates Z: 8 7.068 1.620 0.139 0.744 1.000 0.714 CB 1.164 7 residues pruned to eliminate duplicates Z: 6 2.309 1.266 0.506 0.375 0.800 0.800 CB 0.773 5 residues pruned to eliminate duplicates Z: 6 8.527 1.943 0.479 0.401 1.000 0.800 CA 1.474 6 residues pruned to eliminate duplicates Z: 24 28.019 2.162 0.591 0.658 0.870 0.783 CB 1.688 24 residues pruned to eliminate duplicates Z: 25 30.223 2.166 0.437 0.668 1.000 0.667 CB 1.697 26 residues pruned to eliminate duplicates Z: 6 4.357 1.627 0.594 0.307 0.800 0.800 O 1.164 Z: 13 23.263 2.081 0.586 0.713 1.000 0.667 CA 1.677 19 residues pruned to eliminate duplicates Z: 25 26.833 2.110 0.444 0.622 0.958 0.792 CB 1.671 25 residues pruned to eliminate duplicates Z: 24 31.472 2.168 0.562 0.653 0.957 0.652 CB 1.757 24 residues pruned to eliminate duplicates Z: 23 28.918 2.214 0.508 0.669 0.955 0.727 CB 1.655 23 residues pruned to eliminate duplicates Z: 24 33.649 2.162 0.603 0.676 1.000 0.652 CB 1.722 25 residues pruned to eliminate duplicates Z: 12 17.794 2.014 0.628 0.816 0.818 0.455 CB 1.520 12 residues pruned to eliminate duplicates Z: 23 32.192 2.228 0.538 0.664 1.000 0.727 CB 1.721 23 residues pruned to eliminate duplicates Z: 23 34.983 2.224 0.580 0.702 1.000 0.636 CB 1.766 23 residues pruned to eliminate duplicates Z: 12 21.030 2.139 0.603 0.883 0.909 0.636 CA 1.472 12 residues pruned to eliminate duplicates Z: 26 30.060 2.113 0.617 0.619 0.960 0.600 CB 1.638 26 residues pruned to eliminate duplicates Z: 26 26.475 2.139 0.463 0.622 0.920 0.520 CB 1.640 25 residues pruned to eliminate duplicates Z: 10 15.324 2.105 0.170 0.841 1.000 0.667 CB 1.546 10 residues pruned to eliminate duplicates Z: 36 31.063 2.068 0.392 0.682 0.971 0.600 CB 1.589 35 residues pruned to eliminate duplicates Z: 9 16.089 2.152 0.227 0.837 1.000 0.875 CB 1.612 10 residues pruned to eliminate duplicates Z: 9 11.206 2.145 -0.112 0.877 1.000 0.875 CA 1.510 9 residues pruned to eliminate duplicates Z: 10 13.204 2.089 0.067 0.809 1.000 0.778 CB 1.508 10 residues pruned to eliminate duplicates Z: 13 11.063 1.848 0.178 0.625 0.917 0.667 CB 1.423 13 residues pruned to eliminate duplicates Z: 9 14.667 2.152 0.090 0.848 1.000 0.750 CA 1.640 9 residues pruned to eliminate duplicates Z: 17 6.652 1.666 0.601 0.229 0.750 0.375 CB 1.141 Z: 9 19.557 2.082 0.551 0.882 1.000 1.000 CB 1.549 12 residues pruned to eliminate duplicates Z: 8 16.100 2.036 0.462 0.764 1.000 0.714 CA 1.618 8 residues pruned to eliminate duplicates Z: 10 11.403 1.848 0.618 0.626 0.778 0.556 CB 1.451 10 residues pruned to eliminate duplicates Z: 22 13.979 1.920 0.317 0.492 0.857 0.571 CB 1.419 22 residues pruned to eliminate duplicates Z: 8 11.891 1.993 0.430 0.685 0.857 0.857 CA 1.552 8 residues pruned to eliminate duplicates Z: 14 17.735 2.053 0.555 0.638 0.923 0.769 CB 1.467 14 residues pruned to eliminate duplicates Z: 19 12.155 1.758 0.533 0.450 0.889 0.500 CB 1.259 19 residues pruned to eliminate duplicates Z: 21 13.420 1.715 0.501 0.515 0.900 0.500 CB 1.276 21 residues pruned to eliminate duplicates Z: 15 14.581 1.970 0.484 0.539 0.929 0.571 CB 1.382 15 residues pruned to eliminate duplicates Z: 18 14.311 1.845 0.524 0.485 0.941 0.647 CA 1.332 18 residues pruned to eliminate duplicates Z: 14 8.774 1.746 0.610 0.419 0.769 0.308 N 1.225 14 residues pruned to eliminate duplicates Z: 10 7.757 1.885 0.379 0.458 0.778 0.222 N 1.334 10 residues pruned to eliminate duplicates Z: 35 26.340 2.002 0.615 0.540 0.912 0.529 CB 1.474 35 residues pruned to eliminate duplicates Z: 11 7.677 1.822 0.348 0.327 0.800 0.500 N 1.494 11 residues pruned to eliminate duplicates Z: 14 8.230 1.702 0.546 0.234 0.846 0.615 N 1.396 16 residues pruned to eliminate duplicates Z: 11 12.545 1.799 0.279 0.885 1.000 0.600 CA 1.245 11 residues pruned to eliminate duplicates Z: 13 10.756 1.810 0.148 0.683 0.917 0.500 CB 1.378 13 residues pruned to eliminate duplicates Z: 16 10.080 1.641 0.424 0.559 0.933 0.533 CB 1.127 11 residues pruned to eliminate duplicates Z: 11 16.389 1.822 0.511 0.912 1.000 0.700 CB 1.332 12 residues pruned to eliminate duplicates Z: 10 13.702 1.850 0.530 0.860 0.889 0.222 CA 1.335 10 residues pruned to eliminate duplicates Z: 12 12.669 1.865 0.343 0.644 0.909 0.545 CB 1.466 12 residues pruned to eliminate duplicates Z: 12 15.199 1.828 0.500 0.703 1.000 0.636 CB 1.389 16 residues pruned to eliminate duplicates Z: 10 18.792 1.890 0.783 0.886 1.000 0.667 CA 1.342 11 residues pruned to eliminate duplicates Z: 7 2.737 1.579 0.769 0.173 0.500 0.333 CA 1.189 7 residues pruned to eliminate duplicates Z: 6 3.659 1.490 0.702 0.359 0.800 0.600 CA 0.939 6 residues pruned to eliminate duplicates Z: 9 14.711 1.842 0.880 0.724 0.875 0.875 CB 1.403 8 residues pruned to eliminate duplicates Z: 10 23.969 2.239 0.764 0.891 1.000 0.556 CA 1.454 17 residues pruned to eliminate duplicates Z: 11 25.989 2.072 1.083 0.892 1.000 0.500 CA 1.368 11 residues pruned to eliminate duplicates Z: 11 25.329 2.063 0.986 0.891 1.000 0.400 CA 1.406 11 residues pruned to eliminate duplicates Z: 13 15.876 1.956 0.791 0.663 0.833 0.417 CA 1.349 13 residues pruned to eliminate duplicates Z: 11 18.075 2.111 0.883 0.818 0.800 0.300 CB 1.363 11 residues pruned to eliminate duplicates Z: 11 25.999 2.165 1.137 0.778 1.000 0.300 CA 1.390 11 residues pruned to eliminate duplicates Z: 11 16.798 2.161 0.886 0.753 0.800 0.500 CA 1.300 11 residues pruned to eliminate duplicates Z: 12 20.449 2.057 1.055 0.704 0.909 0.455 CA 1.333 12 residues pruned to eliminate duplicates Z: 26 28.322 2.151 0.578 0.718 0.920 0.640 CA 1.490 24 residues pruned to eliminate duplicates Z: 12 23.217 2.020 0.920 0.876 1.000 0.545 CA 1.311 12 residues pruned to eliminate duplicates Z: 29 28.076 2.054 0.725 0.691 0.893 0.643 CA 1.408 29 residues pruned to eliminate duplicates Z: 18 20.721 2.028 0.499 0.662 0.882 0.706 CA 1.613 18 residues pruned to eliminate duplicates Z: 17 22.968 2.067 0.578 0.673 0.938 0.562 CA 1.600 17 residues pruned to eliminate duplicates Z: 14 20.372 2.243 0.346 0.728 0.923 0.538 CA 1.651 14 residues pruned to eliminate duplicates Z: 14 25.365 2.267 0.466 0.736 1.000 0.615 CA 1.712 14 residues pruned to eliminate duplicates Z: 17 23.533 2.141 0.586 0.704 0.938 0.625 CA 1.535 17 residues pruned to eliminate duplicates Z: 22 26.714 2.059 0.721 0.634 0.905 0.619 CB 1.603 22 residues pruned to eliminate duplicates Z: 13 25.795 2.101 0.662 0.858 1.000 0.833 CA 1.571 13 residues pruned to eliminate duplicates Z: 16 21.417 2.119 0.564 0.715 0.867 0.733 CA 1.583 16 residues pruned to eliminate duplicates Z: 18 19.234 2.094 0.361 0.712 0.882 0.706 CA 1.530 18 residues pruned to eliminate duplicates Z: 18 31.528 2.169 0.647 0.762 1.000 0.882 CA 1.697 18 residues pruned to eliminate duplicates Z: 17 20.835 2.090 0.488 0.642 0.938 0.688 CA 1.565 17 residues pruned to eliminate duplicates Z: 19 25.829 2.138 0.632 0.719 0.889 0.500 CA 1.610 19 residues pruned to eliminate duplicates Z: 16 27.805 2.198 0.708 0.755 0.933 0.600 CA 1.632 16 residues pruned to eliminate duplicates Z: 16 29.054 2.231 0.740 0.797 0.867 0.667 CA 1.719 16 residues pruned to eliminate duplicates Z: 15 26.461 2.078 0.871 0.729 0.929 0.500 CA 1.594 15 residues pruned to eliminate duplicates Z: 6 9.439 1.797 0.583 0.826 1.000 1.000 CB 1.119 Z: 6 2.909 1.540 0.577 0.343 1.000 0.400 CB 0.635 6 residues pruned to eliminate duplicates Z: 6 4.515 1.935 0.306 0.479 0.600 0.600 CB 1.361 6 residues pruned to eliminate duplicates Z: 11 6.790 1.767 0.498 0.288 0.800 0.400 CB 1.287 16 residues pruned to eliminate duplicates Z: 11 15.216 1.995 0.350 0.832 0.900 0.800 CB 1.491 11 residues pruned to eliminate duplicates Z: 21 16.852 1.938 0.320 0.632 0.950 0.650 CB 1.369 25 residues pruned to eliminate duplicates Z: 11 19.833 1.994 0.552 0.836 1.000 0.800 CB 1.517 11 residues pruned to eliminate duplicates Z: 20 18.389 1.984 0.594 0.561 0.895 0.684 CB 1.404 20 residues pruned to eliminate duplicates Z: 19 17.560 2.021 0.592 0.526 0.889 0.556 CB 1.410 19 residues pruned to eliminate duplicates Z: 22 19.678 1.961 0.609 0.621 0.857 0.714 CB 1.417 22 residues pruned to eliminate duplicates Z: 20 18.054 1.982 0.618 0.591 0.842 0.737 CB 1.406 20 residues pruned to eliminate duplicates Z: 10 4.186 1.808 0.472 0.145 0.778 0.333 CB 1.044 Z: 12 16.849 1.920 0.409 0.823 1.000 0.909 CB 1.420 22 residues pruned to eliminate duplicates Z: 29 38.164 2.164 0.799 0.710 1.000 0.714 CA 1.530 29 residues pruned to eliminate duplicates Z: 49 32.374 2.010 0.571 0.630 0.958 0.604 CB 1.367 35 residues pruned to eliminate duplicates Z: 6 4.949 1.823 0.774 0.289 0.800 0.400 CB 1.084 6 residues pruned to eliminate duplicates Z: 32 32.955 2.036 0.839 0.661 0.935 0.484 CB 1.456 32 residues pruned to eliminate duplicates Z: 29 33.059 2.115 0.697 0.719 0.964 0.643 CA 1.481 29 residues pruned to eliminate duplicates Z: 31 32.978 2.092 0.813 0.685 0.967 0.733 CA 1.386 31 residues pruned to eliminate duplicates Z: 30 35.236 2.098 0.831 0.691 1.000 0.655 CB 1.430 30 residues pruned to eliminate duplicates Z: 27 40.198 2.219 0.820 0.730 1.000 0.808 CA 1.587 27 residues pruned to eliminate duplicates Z: 28 34.499 2.142 0.861 0.703 0.926 0.481 CA 1.495 28 residues pruned to eliminate duplicates Z: 28 37.074 2.158 0.945 0.706 0.963 0.519 CA 1.463 28 residues pruned to eliminate duplicates Z: 28 37.109 2.171 0.903 0.694 0.963 0.593 CA 1.504 29 residues pruned to eliminate duplicates Z: 16 30.072 2.208 0.809 0.927 1.000 0.667 CA 1.362 16 residues pruned to eliminate duplicates Z: 44 32.018 2.021 0.592 0.622 0.953 0.791 CB 1.418 44 residues pruned to eliminate duplicates Z: 42 33.614 2.047 0.612 0.633 0.951 0.780 CB 1.476 42 residues pruned to eliminate duplicates Z: 45 33.771 2.024 0.591 0.618 0.955 0.705 CA 1.482 44 residues pruned to eliminate duplicates Z: 16 29.367 2.180 0.972 0.907 0.867 0.467 CB 1.446 16 residues pruned to eliminate duplicates Z: 30 37.770 2.098 0.864 0.730 1.000 0.586 CA 1.458 30 residues pruned to eliminate duplicates Z: 30 35.513 2.091 0.803 0.727 1.000 0.621 CB 1.426 30 residues pruned to eliminate duplicates Z: 40 31.965 2.081 0.597 0.602 0.949 0.641 CA 1.473 40 residues pruned to eliminate duplicates Z: 29 34.704 2.129 0.854 0.679 0.929 0.643 CA 1.518 29 residues pruned to eliminate duplicates Z: 42 36.284 2.082 0.692 0.606 0.976 0.707 CB 1.490 42 residues pruned to eliminate duplicates Z: 17 36.337 2.157 1.044 0.936 1.000 0.812 CA 1.435 17 residues pruned to eliminate duplicates Z: 28 36.973 2.186 0.938 0.686 0.963 0.704 CA 1.471 28 residues pruned to eliminate duplicates Z: 29 34.083 2.129 0.953 0.643 0.893 0.643 CA 1.518 29 residues pruned to eliminate duplicates Z: 42 31.003 2.069 0.697 0.605 0.878 0.561 CA 1.421 42 residues pruned to eliminate duplicates Z: 42 33.444 2.091 0.705 0.583 0.878 0.561 CA 1.540 42 residues pruned to eliminate duplicates Z: 39 34.484 2.051 0.751 0.548 0.974 0.526 CA 1.526 39 residues pruned to eliminate duplicates Z: 15 16.391 2.039 0.275 0.652 1.000 0.643 CA 1.462 21 residues pruned to eliminate duplicates Z: 6 5.131 1.780 0.297 0.337 1.000 0.800 CA 1.187 6 residues pruned to eliminate duplicates Z: 19 13.059 1.929 0.553 0.506 0.889 0.333 CA 1.149 19 residues pruned to eliminate duplicates Z: 8 11.793 2.115 0.351 0.741 1.000 0.857 CB 1.257 8 residues pruned to eliminate duplicates Z: 44 36.262 2.088 0.721 0.634 0.930 0.512 CA 1.459 44 residues pruned to eliminate duplicates Z: 7 8.259 2.013 0.221 0.671 0.833 0.500 CA 1.405 7 residues pruned to eliminate duplicates Z: 47 36.448 2.018 0.713 0.659 0.957 0.652 CB 1.402 47 residues pruned to eliminate duplicates Z: 8 12.363 1.971 0.818 0.777 0.857 0.714 CA 1.192 8 residues pruned to eliminate duplicates Z: 8 11.101 1.915 0.642 0.832 0.857 0.571 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 3.347 1.392 0.957 0.288 0.800 0.400 N 0.871 Z: 6 5.036 1.789 1.011 0.322 0.600 0.600 CA 1.269 6 residues pruned to eliminate duplicates Z: 14 24.849 2.177 0.757 0.641 1.000 0.692 CB 1.579 20 residues pruned to eliminate duplicates Z: 15 26.848 2.165 0.900 0.672 0.929 0.643 CB 1.603 14 residues pruned to eliminate duplicates Z: 6 14.662 2.052 0.690 0.733 1.000 0.400 CB 1.534 6 residues pruned to eliminate duplicates Z: 16 21.875 2.038 0.756 0.506 0.933 0.533 CB 1.680 16 residues pruned to eliminate duplicates Z: 23 16.984 1.967 0.569 0.445 0.818 0.591 CB 1.517 32 residues pruned to eliminate duplicates Z: 6 10.488 1.975 0.664 0.672 1.000 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 8 10.300 1.920 0.878 0.420 1.000 0.429 CA 1.174 8 residues pruned to eliminate duplicates Z: 18 16.717 2.005 0.636 0.428 0.882 0.588 CA 1.510 18 residues pruned to eliminate duplicates Z: 22 15.814 1.897 0.558 0.381 0.857 0.571 CB 1.546 22 residues pruned to eliminate duplicates Z: 22 26.382 2.062 0.862 0.541 0.905 0.619 CB 1.591 22 residues pruned to eliminate duplicates Z: 24 25.836 2.063 0.670 0.518 0.957 0.609 CB 1.605 23 residues pruned to eliminate duplicates Z: 6 4.910 1.677 0.845 0.166 0.800 0.200 O 1.331 6 residues pruned to eliminate duplicates Z: 16 22.310 2.120 0.664 0.584 0.933 0.667 CA 1.614 16 residues pruned to eliminate duplicates Z: 6 3.471 1.454 0.697 0.420 0.800 0.400 N 0.855 6 residues pruned to eliminate duplicates Z: 15 10.838 1.936 0.454 0.422 0.929 0.500 CB 1.202 10 residues pruned to eliminate duplicates 324 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 15 E: 24 F: 8 G: 18 H: 15 I: 11 J: 59 K: 6 L: 10 M: 9 N: 29 O: 20 P: 44 Q: 15 R: 22 CC for partial structure against native data = 29.30 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.473, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2424 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: 16 40.241 2.316 1.196 0.904 0.933 0.600 CB 1.559 B: 16 44.470 2.319 1.085 0.933 1.000 0.867 CB 1.657 16 residues pruned to eliminate duplicates C: 16 40.924 2.297 0.946 0.913 1.000 0.867 CA 1.673 16 residues pruned to eliminate duplicates D: 45 28.881 1.996 0.457 0.551 0.932 0.659 CB 1.529 E: 32 28.807 2.045 0.545 0.548 0.968 0.613 CB 1.614 32 residues pruned to eliminate duplicates F: 17 41.798 2.292 1.010 0.935 1.000 0.688 CB 1.581 17 residues pruned to eliminate duplicates G: 15 18.383 2.038 0.565 0.532 1.000 0.571 CB 1.492 H: 14 25.782 2.131 0.762 0.649 1.000 0.692 CB 1.658 15 residues pruned to eliminate duplicates I: 10 18.656 2.121 0.506 0.779 1.000 0.778 CB 1.522 J: 31 28.596 2.108 0.666 0.589 0.900 0.633 CB 1.517 31 residues pruned to eliminate duplicates K: 11 23.399 2.133 0.780 0.920 1.000 0.900 CB 1.373 L: 14 23.209 2.112 0.724 0.607 1.000 0.769 CB 1.596 14 residues pruned to eliminate duplicates M: 17 37.345 2.289 0.829 0.868 1.000 0.750 CB 1.630 17 residues pruned to eliminate duplicates N: 14 26.860 2.117 0.826 0.878 1.000 0.615 CB 1.399 O: 11 19.543 2.021 0.374 0.896 1.000 0.900 CB 1.593 10 residues pruned to eliminate duplicates P: 15 29.597 2.103 0.680 0.899 1.000 0.857 CB 1.600 14 residues pruned to eliminate duplicates Q: 10 11.717 2.094 0.036 0.882 1.000 0.667 CB 1.303 11 residues pruned to eliminate duplicates R: 17 36.105 2.244 1.020 0.903 1.000 0.875 CB 1.420 16 residues pruned to eliminate duplicates S: 12 18.716 2.046 0.410 0.907 1.000 0.909 CA 1.390 12 residues pruned to eliminate duplicates T: 16 36.033 2.319 0.760 0.924 1.000 0.800 CA 1.601 16 residues pruned to eliminate duplicates U: 22 20.773 2.001 0.517 0.590 0.905 0.619 CB 1.515 V: 22 12.872 1.821 0.349 0.589 0.905 0.619 CB 1.160 11 residues pruned to eliminate duplicates W: 17 33.724 2.229 1.103 0.870 0.938 0.625 CB 1.400 17 residues pruned to eliminate duplicates X: 14 23.039 1.975 0.579 0.867 1.000 0.769 CA 1.499 Y: 14 30.172 2.158 0.930 0.743 1.000 0.769 CB 1.617 14 residues pruned to eliminate duplicates Z: 21 23.088 2.192 0.391 0.608 0.950 0.600 CB 1.610 21 residues pruned to eliminate duplicates Z: 13 24.741 2.099 0.601 0.864 1.000 0.750 CB 1.557 14 residues pruned to eliminate duplicates Z: 15 22.211 1.948 0.520 0.862 1.000 0.786 CB 1.472 14 residues pruned to eliminate duplicates Z: 9 15.585 2.077 0.394 0.881 0.875 0.875 CA 1.575 9 residues pruned to eliminate duplicates Z: 15 27.056 2.096 0.716 0.703 1.000 0.786 CB 1.670 14 residues pruned to eliminate duplicates Z: 11 22.991 2.137 0.611 0.923 1.000 1.000 CA 1.484 11 residues pruned to eliminate duplicates Z: 13 20.121 1.879 0.703 0.824 1.000 0.750 CB 1.371 13 residues pruned to eliminate duplicates Z: 14 20.697 1.940 0.387 0.891 1.000 0.769 N 1.533 14 residues pruned to eliminate duplicates Z: 11 17.421 2.014 0.735 0.893 1.000 1.000 CA 1.132 Z: 9 9.759 2.073 -0.147 0.850 1.000 0.875 CB 1.446 9 residues pruned to eliminate duplicates Z: 15 25.302 2.088 0.471 0.899 1.000 0.714 CB 1.574 15 residues pruned to eliminate duplicates Z: 14 22.650 2.051 0.763 0.869 0.923 0.615 CB 1.375 14 residues pruned to eliminate duplicates Z: 17 35.386 2.284 0.920 0.929 1.000 1.000 CA 1.412 17 residues pruned to eliminate duplicates Z: 14 24.037 2.148 0.608 0.674 1.000 0.769 CB 1.644 14 residues pruned to eliminate duplicates Z: 12 18.604 2.098 0.374 0.909 0.909 0.818 CA 1.519 12 residues pruned to eliminate duplicates Z: 9 14.481 2.128 0.149 0.899 1.000 0.875 CB 1.497 9 residues pruned to eliminate duplicates Z: 11 15.970 2.097 0.523 0.881 0.900 0.900 CA 1.272 10 residues pruned to eliminate duplicates Z: 10 21.608 2.173 0.502 0.862 1.000 0.889 CB 1.620 15 residues pruned to eliminate duplicates Z: 9 4.070 1.555 0.076 0.513 0.875 0.625 CB 0.970 Z: 17 35.682 2.283 0.887 0.875 0.938 0.750 CB 1.607 17 residues pruned to eliminate duplicates Z: 11 19.108 2.074 0.358 0.871 1.000 0.900 CB 1.564 Z: 12 29.252 2.056 1.153 0.922 1.000 0.818 CA 1.401 11 residues pruned to eliminate duplicates Z: 11 14.690 1.831 0.466 0.821 1.000 0.800 CA 1.310 11 residues pruned to eliminate duplicates Z: 31 29.361 2.082 0.594 0.592 0.967 0.733 CB 1.529 31 residues pruned to eliminate duplicates Z: 7 8.532 1.824 0.458 0.644 1.000 0.500 CB 1.145 6 residues pruned to eliminate duplicates Z: 12 15.817 2.023 0.727 0.890 0.909 0.818 CA 1.080 12 residues pruned to eliminate duplicates Z: 36 22.769 2.003 0.436 0.532 0.914 0.686 CB 1.418 36 residues pruned to eliminate duplicates Z: 14 21.585 2.012 0.500 0.851 1.000 0.923 CA 1.469 13 residues pruned to eliminate duplicates Z: 10 4.594 1.571 0.885 0.189 0.667 0.444 N 1.127 Z: 15 21.213 1.928 0.831 0.619 1.000 0.857 CB 1.436 13 residues pruned to eliminate duplicates Z: 7 8.619 1.963 0.635 0.475 0.833 0.500 CB 1.349 Z: 17 34.001 2.235 0.912 0.919 1.000 0.875 CB 1.402 17 residues pruned to eliminate duplicates Z: 12 22.913 2.089 0.936 0.869 0.909 0.727 CB 1.373 12 residues pruned to eliminate duplicates Z: 13 19.004 1.865 0.464 0.874 1.000 0.917 CA 1.462 13 residues pruned to eliminate duplicates Z: 11 14.649 1.871 0.270 0.890 1.000 0.900 CA 1.403 Z: 11 20.720 2.063 0.833 0.812 0.900 0.600 CB 1.467 11 residues pruned to eliminate duplicates Z: 9 14.632 2.173 0.288 0.882 0.875 0.875 CB 1.530 10 residues pruned to eliminate duplicates Z: 53 26.392 1.968 0.393 0.540 0.904 0.635 CB 1.420 42 residues pruned to eliminate duplicates Z: 12 18.331 2.073 0.640 0.581 0.909 0.636 CA 1.654 12 residues pruned to eliminate duplicates Z: 16 18.981 2.025 0.447 0.614 1.000 0.600 CB 1.501 16 residues pruned to eliminate duplicates Z: 11 19.274 2.140 0.743 0.884 0.900 0.900 CA 1.312 11 residues pruned to eliminate duplicates Z: 14 15.655 1.957 0.660 0.452 0.846 0.538 CA 1.660 14 residues pruned to eliminate duplicates Z: 8 8.569 1.688 0.719 0.591 1.000 0.571 CB 1.023 Z: 11 13.069 1.911 0.264 0.801 1.000 0.500 CB 1.315 11 residues pruned to eliminate duplicates Z: 14 21.445 1.986 0.553 0.819 0.923 0.846 CB 1.584 14 residues pruned to eliminate duplicates Z: 13 19.683 2.088 0.252 0.902 1.000 0.917 CA 1.550 13 residues pruned to eliminate duplicates Z: 13 11.847 2.030 0.245 0.564 0.917 0.750 CB 1.387 13 residues pruned to eliminate duplicates Z: 11 5.939 1.588 0.212 0.478 0.800 0.700 N 1.247 Z: 11 17.681 1.999 0.568 0.861 1.000 0.700 CA 1.310 10 residues pruned to eliminate duplicates Z: 18 37.555 2.234 0.999 0.887 0.941 0.765 CB 1.562 17 residues pruned to eliminate duplicates Z: 21 24.506 2.095 0.615 0.591 0.900 0.550 CA 1.650 23 residues pruned to eliminate duplicates Z: 10 14.431 1.974 0.870 0.779 0.778 0.667 CB 1.310 10 residues pruned to eliminate duplicates Z: 14 19.503 2.044 0.533 0.856 0.923 0.385 CB 1.379 14 residues pruned to eliminate duplicates Z: 8 8.067 1.865 0.329 0.441 0.857 0.571 N 1.525 8 residues pruned to eliminate duplicates Z: 15 37.593 2.369 0.814 0.913 1.000 0.786 CA 1.654 15 residues pruned to eliminate duplicates Z: 12 14.479 1.873 0.505 0.834 0.818 0.727 CA 1.420 12 residues pruned to eliminate duplicates Z: 16 29.419 2.298 0.666 0.912 1.000 0.867 CA 1.405 16 residues pruned to eliminate duplicates Z: 12 17.948 2.051 0.226 0.915 1.000 0.727 CA 1.521 12 residues pruned to eliminate duplicates Z: 10 10.874 1.868 0.547 0.494 0.889 0.667 CB 1.421 Z: 8 5.986 2.014 -0.093 0.659 0.857 0.714 CB 1.246 Z: 20 18.447 1.965 0.479 0.495 0.947 0.632 CB 1.545 20 residues pruned to eliminate duplicates Z: 14 11.561 1.751 0.213 0.635 0.923 0.462 CB 1.440 14 residues pruned to eliminate duplicates Z: 14 31.930 2.093 0.936 0.927 1.000 0.846 CB 1.532 14 residues pruned to eliminate duplicates Z: 11 13.820 1.857 0.282 0.875 1.000 1.000 CA 1.334 11 residues pruned to eliminate duplicates Z: 13 21.318 2.085 0.398 0.884 1.000 0.833 CA 1.526 13 residues pruned to eliminate duplicates Z: 12 23.393 2.059 0.874 0.921 0.909 0.909 CA 1.415 12 residues pruned to eliminate duplicates Z: 6 5.996 1.915 -0.201 0.738 1.000 0.800 CB 1.416 6 residues pruned to eliminate duplicates Z: 9 15.273 1.715 0.641 0.844 1.000 1.000 N 1.427 9 residues pruned to eliminate duplicates Z: 16 21.806 1.985 0.567 0.853 0.933 0.800 CB 1.433 16 residues pruned to eliminate duplicates Z: 6 6.904 1.762 0.278 0.798 1.000 0.600 CB 1.056 5 residues pruned to eliminate duplicates Z: 12 15.034 1.894 0.633 0.830 1.000 0.909 CA 1.103 12 residues pruned to eliminate duplicates Z: 10 6.193 1.769 0.250 0.426 0.889 0.333 CB 1.134 Z: 10 9.873 1.829 0.351 0.780 0.889 0.556 CB 1.170 10 residues pruned to eliminate duplicates Z: 7 2.458 1.737 -0.041 0.524 0.667 0.500 CB 0.883 Z: 12 15.029 2.020 0.332 0.781 0.818 0.636 CA 1.607 12 residues pruned to eliminate duplicates Z: 10 6.523 1.677 0.146 0.560 0.889 0.444 CB 1.201 Z: 10 6.974 1.854 0.293 0.512 0.778 0.667 N 1.232 10 residues pruned to eliminate duplicates Z: 9 15.254 1.871 0.971 0.701 0.875 0.875 CB 1.391 8 residues pruned to eliminate duplicates Z: 13 20.130 1.916 0.634 0.848 0.917 0.583 CB 1.502 13 residues pruned to eliminate duplicates Z: 11 21.406 2.096 0.461 0.923 1.000 0.800 CA 1.553 11 residues pruned to eliminate duplicates Z: 9 4.726 1.648 0.366 0.377 0.875 0.375 CB 0.967 Z: 8 4.910 1.682 0.184 0.481 1.000 0.714 CB 0.950 Z: 12 7.147 1.636 0.183 0.412 1.000 0.545 N 1.220 Z: 7 8.591 2.007 0.630 0.754 0.833 0.500 CB 1.025 Z: 7 5.161 1.849 -0.008 0.557 0.833 0.667 CB 1.305 Z: 13 10.970 1.738 0.733 0.555 0.833 0.500 CB 1.196 Z: 8 6.075 1.807 0.166 0.563 0.857 0.571 CB 1.196 7 residues pruned to eliminate duplicates Z: 8 6.582 1.748 0.229 0.510 0.857 0.571 CB 1.337 7 residues pruned to eliminate duplicates Z: 7 2.964 1.699 -0.208 0.631 1.000 0.667 CB 0.794 Z: 10 11.327 1.863 0.402 0.828 0.778 0.667 CB 1.401 10 residues pruned to eliminate duplicates Z: 13 19.274 2.057 0.533 0.638 1.000 0.667 CA 1.550 13 residues pruned to eliminate duplicates Z: 12 29.017 2.117 0.738 0.921 1.000 0.818 CA 1.674 14 residues pruned to eliminate duplicates Z: 15 22.127 2.049 0.428 0.880 1.000 0.857 CA 1.464 15 residues pruned to eliminate duplicates Z: 10 17.039 1.934 0.611 0.855 1.000 0.778 CA 1.345 11 residues pruned to eliminate duplicates Z: 12 8.031 1.772 0.404 0.293 0.909 0.273 CB 1.351 12 residues pruned to eliminate duplicates Z: 9 12.737 1.556 0.817 0.917 1.000 1.000 CB 1.124 Z: 15 24.923 1.931 0.647 0.868 1.000 0.714 CA 1.531 15 residues pruned to eliminate duplicates Z: 14 22.113 1.880 0.634 0.869 1.000 0.846 CA 1.457 14 residues pruned to eliminate duplicates Z: 14 19.277 1.826 0.452 0.897 1.000 0.538 CA 1.443 11 residues pruned to eliminate duplicates Z: 11 12.131 1.861 0.208 0.850 1.000 0.900 CA 1.264 10 residues pruned to eliminate duplicates Z: 32 17.329 1.941 0.404 0.429 0.871 0.548 CB 1.412 32 residues pruned to eliminate duplicates Z: 16 24.852 2.040 0.854 0.730 1.000 0.600 CA 1.379 13 residues pruned to eliminate duplicates Z: 15 21.597 2.078 0.375 0.867 1.000 0.857 CB 1.478 15 residues pruned to eliminate duplicates Z: 11 22.596 2.163 0.930 0.893 0.900 0.600 CA 1.365 13 residues pruned to eliminate duplicates Z: 11 4.987 1.618 0.442 0.306 0.700 0.400 CB 1.197 11 residues pruned to eliminate duplicates Z: 14 23.415 1.997 0.574 0.820 1.000 0.692 N 1.566 15 residues pruned to eliminate duplicates Z: 6 3.419 1.793 -0.249 0.598 0.800 0.800 CB 1.293 6 residues pruned to eliminate duplicates Z: 10 17.911 2.038 0.728 0.914 1.000 0.778 CA 1.199 10 residues pruned to eliminate duplicates Z: 10 14.339 1.889 0.587 0.813 1.000 0.778 CA 1.214 10 residues pruned to eliminate duplicates Z: 9 7.202 1.587 0.261 0.651 0.875 0.625 N 1.263 Z: 8 6.119 1.590 0.087 0.720 1.000 0.857 N 1.098 8 residues pruned to eliminate duplicates Z: 12 23.986 1.955 0.928 0.916 1.000 0.818 CB 1.355 12 residues pruned to eliminate duplicates Z: 12 7.711 1.721 0.463 0.330 0.818 0.545 CB 1.360 10 residues pruned to eliminate duplicates Z: 8 7.228 1.525 0.699 0.894 0.857 0.857 CA 0.883 8 residues pruned to eliminate duplicates Z: 9 15.448 1.980 0.503 0.873 1.000 0.875 CA 1.337 9 residues pruned to eliminate duplicates Z: 11 19.288 1.996 0.425 0.873 1.000 0.900 CB 1.563 18 residues pruned to eliminate duplicates Z: 28 35.455 2.195 0.691 0.670 0.963 0.593 CB 1.631 17 residues pruned to eliminate duplicates Z: 10 12.282 1.888 0.456 0.798 0.889 0.667 CB 1.291 10 residues pruned to eliminate duplicates Z: 11 17.195 2.125 0.486 0.892 0.900 0.700 CA 1.375 11 residues pruned to eliminate duplicates Z: 8 10.592 1.861 0.354 0.827 1.000 0.714 N 1.197 8 residues pruned to eliminate duplicates Z: 8 8.352 1.828 0.303 0.561 0.857 0.286 N 1.456 9 residues pruned to eliminate duplicates Z: 6 4.702 1.752 0.372 0.508 1.000 0.400 CB 0.868 Z: 28 32.207 2.167 0.731 0.619 0.926 0.593 CA 1.595 28 residues pruned to eliminate duplicates Z: 7 2.065 1.768 0.108 0.124 0.833 0.167 CB 0.827 7 residues pruned to eliminate duplicates Z: 11 17.591 1.985 0.454 0.819 1.000 0.700 CB 1.461 10 residues pruned to eliminate duplicates Z: 21 8.921 1.765 0.290 0.361 0.750 0.400 CB 1.357 21 residues pruned to eliminate duplicates Z: 9 16.585 2.149 0.493 0.819 0.875 0.750 CB 1.583 9 residues pruned to eliminate duplicates Z: 12 19.367 2.050 0.692 0.902 0.909 0.909 CA 1.322 11 residues pruned to eliminate duplicates Z: 7 6.002 1.722 0.644 0.786 0.833 0.667 CB 0.808 7 residues pruned to eliminate duplicates Z: 15 6.846 1.672 0.197 0.382 0.857 0.357 CB 1.210 Z: 13 18.254 2.041 0.701 0.593 0.917 0.750 CA 1.515 13 residues pruned to eliminate duplicates Z: 8 9.203 1.786 0.571 0.597 0.857 0.714 CB 1.319 Z: 9 20.772 2.170 0.743 0.835 1.000 0.625 CB 1.455 9 residues pruned to eliminate duplicates Z: 15 25.126 2.029 0.572 0.896 1.000 0.714 CA 1.507 15 residues pruned to eliminate duplicates Z: 7 2.479 1.768 -0.368 0.383 1.000 0.667 CB 1.027 Z: 8 12.391 1.851 0.429 0.827 1.000 0.714 CB 1.335 Z: 13 25.718 2.081 0.880 0.914 0.917 0.667 CB 1.464 11 residues pruned to eliminate duplicates Z: 6 5.154 1.711 0.091 0.628 1.000 0.800 CB 1.094 Z: 17 30.912 2.175 0.722 0.888 1.000 0.750 CA 1.486 17 residues pruned to eliminate duplicates Z: 7 2.089 1.497 0.155 0.335 0.667 0.667 CB 0.886 7 residues pruned to eliminate duplicates Z: 8 2.495 1.366 0.553 0.406 0.714 0.571 N 0.687 8 residues pruned to eliminate duplicates Z: 9 3.247 1.716 0.083 0.426 0.875 0.625 CB 0.763 9 residues pruned to eliminate duplicates Z: 7 2.442 1.865 -0.083 0.434 1.000 0.667 CB 0.624 7 residues pruned to eliminate duplicates Z: 19 25.843 2.069 0.532 0.723 0.944 0.667 CB 1.664 17 residues pruned to eliminate duplicates Z: 19 26.667 2.050 0.489 0.716 1.000 0.889 CB 1.694 16 residues pruned to eliminate duplicates Z: 6 10.674 1.913 0.613 0.761 1.000 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 17 13.668 1.878 0.531 0.562 0.875 0.625 CB 1.278 17 residues pruned to eliminate duplicates Z: 16 8.397 1.573 0.716 0.414 0.867 0.533 CB 1.013 Z: 15 25.024 2.111 0.698 0.636 0.929 0.714 CB 1.768 15 residues pruned to eliminate duplicates Z: 18 11.033 1.672 0.407 0.356 0.941 0.471 N 1.411 15 residues pruned to eliminate duplicates Z: 13 16.728 1.929 0.505 0.912 1.000 0.917 CB 1.178 13 residues pruned to eliminate duplicates Z: 6 3.902 1.358 0.732 0.815 1.000 0.600 CB 0.564 Z: 10 15.772 1.935 0.605 0.824 1.000 0.444 CA 1.279 10 residues pruned to eliminate duplicates Z: 10 15.932 2.223 0.503 0.873 1.000 1.000 CA 1.157 10 residues pruned to eliminate duplicates Z: 7 3.871 1.583 0.077 0.570 0.833 0.500 CB 1.040 Z: 15 13.785 2.046 0.616 0.540 0.857 0.571 CA 1.251 15 residues pruned to eliminate duplicates Z: 6 2.151 1.175 0.372 0.439 0.800 0.400 O 0.794 Z: 7 4.932 1.817 0.362 0.544 0.833 0.667 CB 0.935 7 residues pruned to eliminate duplicates Z: 15 23.359 2.031 0.632 0.855 1.000 0.714 CA 1.390 15 residues pruned to eliminate duplicates Z: 9 6.271 1.670 0.218 0.600 0.875 0.625 N 1.133 6 residues pruned to eliminate duplicates Z: 6 3.240 1.549 0.639 0.396 0.600 0.400 CB 1.062 Z: 11 19.289 2.091 0.560 0.934 1.000 0.800 CA 1.304 11 residues pruned to eliminate duplicates Z: 12 22.207 2.049 0.587 0.867 1.000 0.636 CA 1.506 12 residues pruned to eliminate duplicates Z: 7 7.215 1.811 0.273 0.547 1.000 0.833 CB 1.221 7 residues pruned to eliminate duplicates Z: 16 34.843 2.291 0.827 0.917 1.000 0.800 CA 1.517 16 residues pruned to eliminate duplicates Z: 11 10.910 1.746 0.623 0.580 0.900 0.600 CB 1.253 12 residues pruned to eliminate duplicates Z: 34 24.513 1.989 0.469 0.598 0.909 0.636 CB 1.463 34 residues pruned to eliminate duplicates Z: 10 18.481 1.920 0.631 0.875 1.000 0.667 CB 1.430 11 residues pruned to eliminate duplicates Z: 9 7.363 1.713 0.118 0.680 0.875 0.750 N 1.317 9 residues pruned to eliminate duplicates Z: 19 24.922 2.091 0.919 0.685 0.889 0.500 CB 1.389 19 residues pruned to eliminate duplicates Z: 17 36.605 2.239 0.961 0.886 1.000 0.562 CB 1.504 18 residues pruned to eliminate duplicates Z: 14 18.772 2.097 0.365 0.896 1.000 1.000 CA 1.303 14 residues pruned to eliminate duplicates Z: 9 3.180 1.762 -0.029 0.507 0.750 0.500 CB 0.870 9 residues pruned to eliminate duplicates Z: 9 5.156 1.699 0.383 0.403 0.875 0.500 CA 0.982 9 residues pruned to eliminate duplicates Z: 15 5.512 1.678 0.375 0.281 0.643 0.500 CB 1.272 15 residues pruned to eliminate duplicates Z: 7 12.603 1.960 0.667 0.874 0.833 0.667 CB 1.375 6 residues pruned to eliminate duplicates Z: 7 3.953 1.579 0.862 0.392 0.667 0.333 CB 0.923 Z: 8 10.174 1.903 0.470 0.802 1.000 0.714 CB 1.056 16 residues pruned to eliminate duplicates Z: 27 17.974 1.947 0.414 0.396 0.923 0.538 CA 1.548 27 residues pruned to eliminate duplicates Z: 9 10.559 1.531 0.551 0.915 1.000 0.750 CA 1.111 9 residues pruned to eliminate duplicates Z: 6 5.437 1.587 0.616 0.599 1.000 0.800 CB 0.863 7 residues pruned to eliminate duplicates Z: 12 22.920 2.088 0.877 0.876 1.000 0.636 CA 1.282 13 residues pruned to eliminate duplicates Z: 6 3.362 1.704 0.117 0.693 0.600 0.600 CB 1.105 Z: 8 6.056 1.789 -0.053 0.880 0.857 0.857 CB 1.142 8 residues pruned to eliminate duplicates Z: 14 18.691 1.752 0.612 0.865 1.000 0.846 CB 1.344 14 residues pruned to eliminate duplicates Z: 8 4.599 1.773 0.141 0.448 0.714 0.714 O 1.270 8 residues pruned to eliminate duplicates Z: 6 2.829 1.860 -0.285 0.539 0.800 0.600 CB 1.144 Z: 15 23.079 1.886 0.711 0.864 1.000 0.714 CA 1.402 15 residues pruned to eliminate duplicates Z: 7 5.725 1.669 0.378 0.513 1.000 0.667 CB 1.003 7 residues pruned to eliminate duplicates Z: 10 4.774 1.777 0.068 0.375 0.778 0.444 CB 1.232 6 residues pruned to eliminate duplicates Z: 8 15.296 2.020 0.653 0.871 1.000 0.714 CA 1.264 8 residues pruned to eliminate duplicates Z: 9 15.080 1.948 0.264 0.873 1.000 0.875 CA 1.577 9 residues pruned to eliminate duplicates Z: 9 5.494 1.343 0.222 0.606 1.000 0.750 CB 1.070 Z: 13 9.700 1.826 0.446 0.395 0.917 0.583 CB 1.293 15 residues pruned to eliminate duplicates Z: 7 5.493 1.584 0.683 0.482 0.833 0.500 N 1.028 Z: 6 5.870 1.698 0.015 0.870 1.000 1.000 CA 1.112 6 residues pruned to eliminate duplicates Z: 11 21.797 2.099 0.852 0.881 1.000 0.800 CA 1.284 11 residues pruned to eliminate duplicates Z: 14 23.677 2.128 0.584 0.660 1.000 0.769 CB 1.679 14 residues pruned to eliminate duplicates Z: 6 6.504 1.710 0.250 0.794 1.000 0.600 CA 1.051 6 residues pruned to eliminate duplicates Z: 6 5.277 1.709 0.107 0.856 1.000 1.000 CA 0.920 6 residues pruned to eliminate duplicates Z: 13 10.420 1.864 0.374 0.415 1.000 0.500 CB 1.284 13 residues pruned to eliminate duplicates Z: 10 7.533 1.597 0.673 0.427 0.778 0.667 N 1.303 6 1.864 1.612 0.063 0.405 0.800 0.600 CA 0.672 ? Z: 6 4.035 1.818 -0.133 0.478 0.800 0.400 CB 1.463 6 residues pruned to eliminate duplicates Z: 8 5.522 1.417 0.232 0.651 0.857 0.571 O 1.212 7 residues pruned to eliminate duplicates Z: 7 3.980 1.663 1.070 0.283 0.667 0.500 N 0.904 Z: 38 30.109 2.019 0.668 0.613 0.946 0.514 CB 1.396 38 residues pruned to eliminate duplicates 7 1.805 1.363 0.092 0.228 0.667 0.500 O 1.021 ? Z: 6 6.307 1.809 0.533 0.509 0.800 0.600 N 1.260 5 residues pruned to eliminate duplicates Z: 23 24.025 2.031 0.539 0.612 0.909 0.773 CB 1.620 23 residues pruned to eliminate duplicates Z: 7 12.009 2.052 0.556 0.591 1.000 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 46 36.167 2.059 0.769 0.598 0.933 0.556 CA 1.444 38 residues pruned to eliminate duplicates Z: 8 3.361 1.605 0.163 0.408 0.714 0.429 CB 1.050 Z: 8 13.913 1.892 0.487 0.825 1.000 0.857 CB 1.410 8 residues pruned to eliminate duplicates Z: 40 31.684 2.025 0.753 0.608 0.872 0.590 CA 1.480 40 residues pruned to eliminate duplicates Z: 8 13.854 1.970 0.520 0.729 1.000 0.857 O 1.423 9 residues pruned to eliminate duplicates Z: 8 5.294 1.471 0.692 0.629 0.857 0.714 CB 0.831 6 residues pruned to eliminate duplicates 6 1.880 1.261 0.264 0.532 0.800 0.600 CB 0.639 ? Z: 8 2.427 1.357 0.169 0.264 0.857 0.286 O 0.883 6 residues pruned to eliminate duplicates Z: 28 34.028 2.169 0.706 0.659 0.963 0.593 CB 1.586 28 residues pruned to eliminate duplicates Z: 14 16.692 1.797 0.460 0.872 0.923 0.692 CB 1.393 14 residues pruned to eliminate duplicates Z: 7 5.758 1.565 0.574 0.655 1.000 0.667 CB 0.826 Z: 9 7.037 1.803 0.162 0.537 0.875 0.500 CB 1.309 6 residues pruned to eliminate duplicates Z: 14 20.755 1.912 0.852 0.821 1.000 0.769 CA 1.231 14 residues pruned to eliminate duplicates Z: 14 6.655 1.617 0.285 0.429 0.923 0.615 CB 1.035 Z: 12 9.210 1.711 0.387 0.422 0.909 0.727 CA 1.396 22 residues pruned to eliminate duplicates Z: 12 20.096 2.122 0.643 0.510 1.000 0.545 CA 1.721 11 residues pruned to eliminate duplicates Z: 13 14.790 1.979 0.358 0.632 1.000 0.667 CB 1.404 13 residues pruned to eliminate duplicates 7 1.894 1.520 -0.109 0.498 0.667 0.500 CB 0.858 ? Z: 6 3.697 1.602 0.324 0.421 0.800 0.400 CB 1.058 8 residues pruned to eliminate duplicates Z: 13 23.623 2.057 0.852 0.873 1.000 0.500 CB 1.304 13 residues pruned to eliminate duplicates Z: 7 6.162 1.496 0.460 0.806 1.000 1.000 CA 0.882 7 residues pruned to eliminate duplicates Z: 6 6.343 1.575 0.624 0.597 0.800 0.600 CB 1.264 Z: 13 26.490 2.075 0.895 0.724 1.000 0.833 CB 1.588 Z: 37 28.395 2.071 0.706 0.617 0.833 0.361 CB 1.438 37 residues pruned to eliminate duplicates Z: 10 18.420 2.018 0.749 0.861 1.000 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 30 25.189 2.113 0.480 0.536 0.897 0.621 CA 1.610 30 residues pruned to eliminate duplicates Z: 30 23.440 1.986 0.513 0.505 0.897 0.690 CB 1.608 30 residues pruned to eliminate duplicates Z: 12 15.158 1.925 0.847 0.879 0.909 0.545 CB 1.025 12 residues pruned to eliminate duplicates Z: 8 17.034 1.889 0.705 0.780 1.000 0.857 C 1.561 8 residues pruned to eliminate duplicates Z: 7 9.995 1.863 0.292 0.582 1.000 0.333 CB 1.567 6 residues pruned to eliminate duplicates Z: 17 40.466 2.250 1.108 0.928 1.000 0.750 CA 1.493 17 residues pruned to eliminate duplicates Z: 10 8.711 1.662 0.460 0.736 0.778 0.444 CA 1.244 10 residues pruned to eliminate duplicates Z: 16 21.429 1.960 0.458 0.877 0.933 0.867 CB 1.506 16 residues pruned to eliminate duplicates Z: 37 28.066 2.029 0.687 0.543 0.889 0.444 CB 1.473 37 residues pruned to eliminate duplicates Z: 9 4.947 1.430 0.478 0.654 0.875 0.500 CB 0.819 Z: 11 4.414 1.812 0.091 0.549 0.900 0.600 CB 0.748 11 residues pruned to eliminate duplicates Z: 31 26.742 2.058 0.569 0.511 0.900 0.667 CB 1.662 31 residues pruned to eliminate duplicates Z: 7 3.234 1.481 0.972 0.439 1.000 0.500 CB 0.481 Z: 17 9.263 1.766 0.385 0.434 0.875 0.562 CB 1.159 17 residues pruned to eliminate duplicates Z: 15 26.392 2.036 0.690 0.892 1.000 0.571 CB 1.473 15 residues pruned to eliminate duplicates Z: 10 7.071 1.650 0.288 0.427 0.889 0.444 CB 1.346 7 residues pruned to eliminate duplicates Z: 9 12.492 2.041 -0.050 0.870 1.000 0.875 CB 1.663 9 residues pruned to eliminate duplicates Z: 8 3.254 1.638 -0.047 0.512 0.857 0.429 CB 0.908 6 residues pruned to eliminate duplicates Z: 15 17.566 1.998 0.457 0.633 0.929 0.500 CB 1.532 15 residues pruned to eliminate duplicates Z: 8 12.489 1.905 0.374 0.823 1.000 0.571 CB 1.363 8 residues pruned to eliminate duplicates Z: 23 17.154 2.002 0.494 0.438 0.864 0.455 CB 1.510 23 residues pruned to eliminate duplicates Z: 6 2.837 1.553 -0.141 0.540 0.800 0.600 N 1.143 6 residues pruned to eliminate duplicates Z: 11 28.288 2.088 0.964 0.711 1.000 0.700 CB 1.801 25 residues pruned to eliminate duplicates Z: 6 3.538 1.362 0.468 0.408 1.000 0.400 N 0.872 Z: 10 19.380 2.233 0.718 0.897 1.000 1.000 CA 1.206 10 residues pruned to eliminate duplicates Z: 11 5.340 1.612 0.386 0.315 0.800 0.400 N 1.159 Z: 10 13.176 2.094 0.904 0.645 0.889 0.556 CA 1.082 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.712 1.396 0.921 0.424 1.000 0.600 CA 0.850 6 residues pruned to eliminate duplicates Z: 9 5.391 1.502 0.254 0.389 1.000 0.375 O 1.139 9 residues pruned to eliminate duplicates Z: 6 4.797 1.760 0.179 0.568 0.800 0.800 N 1.210 6 residues pruned to eliminate duplicates Z: 18 23.457 1.995 0.512 0.790 1.000 0.824 CA 1.461 18 residues pruned to eliminate duplicates Z: 16 24.105 2.061 0.681 0.768 1.000 0.933 CA 1.417 16 residues pruned to eliminate duplicates Z: 21 21.672 1.881 0.644 0.678 0.900 0.550 CB 1.478 21 residues pruned to eliminate duplicates Z: 17 28.987 2.059 0.877 0.809 0.938 0.938 CB 1.528 17 residues pruned to eliminate duplicates Z: 15 25.606 2.041 0.693 0.820 1.000 0.786 CB 1.500 15 residues pruned to eliminate duplicates Z: 14 29.299 2.142 0.897 0.834 1.000 0.692 CA 1.499 14 residues pruned to eliminate duplicates Z: 19 22.126 1.985 0.697 0.730 0.889 0.722 CB 1.416 19 residues pruned to eliminate duplicates Z: 17 20.568 1.960 0.997 0.715 0.812 0.500 CA 1.331 17 residues pruned to eliminate duplicates Z: 15 28.494 2.086 0.930 0.843 0.929 0.643 CB 1.517 15 residues pruned to eliminate duplicates Z: 14 27.421 2.131 0.870 0.858 0.923 0.538 CA 1.522 14 residues pruned to eliminate duplicates Z: 15 30.688 2.114 0.835 0.862 1.000 0.571 CB 1.553 15 residues pruned to eliminate duplicates Z: 16 22.725 2.057 0.755 0.849 0.867 0.400 CB 1.390 16 residues pruned to eliminate duplicates Z: 15 22.812 2.100 0.693 0.800 0.929 0.714 CB 1.421 15 residues pruned to eliminate duplicates Z: 8 6.327 1.716 0.247 0.307 1.000 0.429 CB 1.385 7 residues pruned to eliminate duplicates Z: 6 2.293 1.594 0.079 0.350 0.600 0.600 CA 1.168 Z: 12 9.129 1.882 0.456 0.391 0.818 0.545 CB 1.378 18 residues pruned to eliminate duplicates Z: 12 8.650 1.832 0.407 0.386 0.818 0.636 CB 1.395 12 residues pruned to eliminate duplicates Z: 7 10.048 2.057 0.519 0.468 1.000 0.667 CA 1.355 Z: 23 15.486 1.874 0.458 0.533 0.864 0.591 CB 1.354 22 residues pruned to eliminate duplicates Z: 11 16.343 2.080 0.489 0.662 0.900 0.500 CA 1.594 11 residues pruned to eliminate duplicates Z: 23 16.731 1.914 0.496 0.480 0.818 0.364 CA 1.553 17 residues pruned to eliminate duplicates Z: 12 21.440 2.050 0.607 0.839 0.909 0.818 CB 1.612 17 residues pruned to eliminate duplicates Z: 10 17.546 2.099 0.551 0.773 1.000 0.778 CA 1.411 10 residues pruned to eliminate duplicates Z: 10 16.091 2.154 0.463 0.791 0.889 0.556 CA 1.483 10 residues pruned to eliminate duplicates Z: 11 15.891 1.995 0.567 0.699 0.900 0.400 CA 1.489 11 residues pruned to eliminate duplicates Z: 11 18.774 2.078 0.603 0.759 0.900 0.500 CA 1.572 11 residues pruned to eliminate duplicates Z: 13 16.830 1.978 0.579 0.845 0.917 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 11 26.046 2.091 0.809 0.917 1.000 0.900 CB 1.536 11 residues pruned to eliminate duplicates Z: 9 11.270 1.545 0.708 0.900 1.000 0.750 CA 1.079 9 residues pruned to eliminate duplicates Z: 8 11.093 1.649 0.820 0.895 0.857 0.714 CB 1.168 9 residues pruned to eliminate duplicates Z: 8 9.199 1.596 0.760 0.862 0.857 0.571 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 9.264 1.612 0.679 0.882 0.833 0.667 CB 1.213 7 residues pruned to eliminate duplicates Z: 10 4.347 1.489 0.583 0.541 0.778 0.667 CB 0.759 7 residues pruned to eliminate duplicates Z: 9 12.234 1.479 1.026 0.878 1.000 0.875 CA 1.048 11 residues pruned to eliminate duplicates Z: 6 2.205 1.483 -0.038 0.273 0.800 0.600 CB 1.117 5 residues pruned to eliminate duplicates Z: 6 6.067 1.700 0.441 0.451 1.000 0.400 CB 1.164 4 residues pruned to eliminate duplicates Z: 15 19.223 1.960 0.749 0.762 0.929 0.714 CA 1.279 15 residues pruned to eliminate duplicates Z: 17 21.614 2.009 0.820 0.639 0.938 0.688 CA 1.384 17 residues pruned to eliminate duplicates Z: 14 16.119 2.102 0.484 0.609 0.923 0.615 CA 1.399 14 residues pruned to eliminate duplicates Z: 16 19.864 2.057 0.541 0.669 0.933 0.667 CA 1.484 16 residues pruned to eliminate duplicates Z: 17 22.574 2.039 0.683 0.719 0.938 0.812 CA 1.439 17 residues pruned to eliminate duplicates Z: 17 25.336 2.042 0.828 0.684 1.000 0.500 CB 1.433 17 residues pruned to eliminate duplicates Z: 17 22.252 2.043 0.603 0.737 1.000 0.562 CB 1.373 17 residues pruned to eliminate duplicates Z: 15 17.955 2.007 0.620 0.539 0.929 0.500 CA 1.529 15 residues pruned to eliminate duplicates Z: 19 18.369 1.953 0.526 0.630 0.944 0.667 CB 1.361 19 residues pruned to eliminate duplicates Z: 17 20.411 2.022 0.914 0.690 0.938 0.562 CA 1.182 26 residues pruned to eliminate duplicates Z: 12 23.159 2.090 0.901 0.881 1.000 0.545 CA 1.272 12 residues pruned to eliminate duplicates Z: 9 8.594 1.634 0.228 0.686 1.000 0.875 CB 1.277 9 residues pruned to eliminate duplicates Z: 8 16.707 1.947 0.656 0.836 1.000 0.857 CA 1.466 8 residues pruned to eliminate duplicates Z: 8 12.025 1.982 0.475 0.710 0.857 0.571 CB 1.500 8 residues pruned to eliminate duplicates Z: 8 11.552 1.955 0.584 0.686 0.857 0.714 CB 1.387 8 residues pruned to eliminate duplicates Z: 16 12.616 1.853 0.542 0.608 0.933 0.667 CB 1.102 16 residues pruned to eliminate duplicates Z: 8 12.047 1.973 0.495 0.703 0.857 0.714 CB 1.498 8 residues pruned to eliminate duplicates Z: 15 17.526 1.899 0.600 0.678 1.000 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 18 11.670 1.805 0.330 0.509 1.000 0.706 CB 1.168 14 residues pruned to eliminate duplicates Z: 8 5.097 1.722 0.399 0.407 0.857 0.429 CA 1.029 8 residues pruned to eliminate duplicates Z: 15 12.452 1.876 0.397 0.615 0.857 0.571 CB 1.329 18 residues pruned to eliminate duplicates Z: 6 4.348 1.300 0.577 0.425 1.000 0.600 C 1.025 6 residues pruned to eliminate duplicates Z: 40 23.857 2.018 0.520 0.481 0.897 0.487 CB 1.415 40 residues pruned to eliminate duplicates Z: 31 29.940 2.093 0.589 0.543 0.967 0.700 CB 1.630 31 residues pruned to eliminate duplicates Z: 34 28.496 2.054 0.538 0.492 0.970 0.636 CB 1.632 34 residues pruned to eliminate duplicates Z: 32 24.977 2.056 0.536 0.489 0.903 0.548 CB 1.590 32 residues pruned to eliminate duplicates Z: 36 25.722 2.029 0.499 0.521 0.886 0.686 CB 1.580 36 residues pruned to eliminate duplicates Z: 31 29.291 2.095 0.669 0.540 0.933 0.667 CB 1.575 31 residues pruned to eliminate duplicates Z: 36 26.900 1.988 0.607 0.550 0.886 0.714 CA 1.530 36 residues pruned to eliminate duplicates Z: 27 24.643 2.110 0.426 0.537 0.923 0.731 CB 1.678 27 residues pruned to eliminate duplicates Z: 37 27.858 2.016 0.584 0.539 0.889 0.639 CB 1.573 37 residues pruned to eliminate duplicates Z: 35 26.707 2.025 0.584 0.526 0.912 0.588 CB 1.526 35 residues pruned to eliminate duplicates Z: 24 22.303 2.048 0.656 0.431 0.870 0.652 CB 1.693 24 residues pruned to eliminate duplicates Z: 42 30.030 1.986 0.653 0.529 0.878 0.610 CA 1.582 42 residues pruned to eliminate duplicates Z: 31 29.118 2.081 0.607 0.555 0.933 0.667 CB 1.615 31 residues pruned to eliminate duplicates Z: 31 33.502 2.123 0.729 0.572 0.933 0.700 CB 1.665 31 residues pruned to eliminate duplicates Z: 35 26.700 2.051 0.491 0.515 0.941 0.618 CB 1.567 35 residues pruned to eliminate duplicates Z: 33 29.657 2.085 0.589 0.541 0.938 0.688 CB 1.621 33 residues pruned to eliminate duplicates Z: 32 26.051 2.059 0.532 0.516 0.935 0.645 CB 1.561 32 residues pruned to eliminate duplicates Z: 36 25.950 2.050 0.535 0.563 0.886 0.629 CB 1.480 36 residues pruned to eliminate duplicates Z: 31 29.166 2.072 0.576 0.567 0.933 0.800 CB 1.637 31 residues pruned to eliminate duplicates Z: 31 29.480 2.137 0.551 0.545 0.933 0.567 CB 1.664 31 residues pruned to eliminate duplicates Z: 31 24.960 2.081 0.533 0.517 0.900 0.600 CB 1.560 31 residues pruned to eliminate duplicates Z: 32 28.390 2.094 0.486 0.541 0.935 0.645 CB 1.682 32 residues pruned to eliminate duplicates Z: 35 29.825 2.048 0.559 0.562 0.971 0.618 CA 1.555 35 residues pruned to eliminate duplicates Z: 46 29.158 1.968 0.521 0.517 0.933 0.467 CB 1.529 46 residues pruned to eliminate duplicates Z: 44 26.766 1.992 0.422 0.550 0.907 0.558 CB 1.513 44 residues pruned to eliminate duplicates Z: 35 27.655 2.022 0.494 0.548 0.941 0.588 CB 1.591 35 residues pruned to eliminate duplicates Z: 35 25.070 2.053 0.405 0.517 0.912 0.647 CA 1.607 35 residues pruned to eliminate duplicates Z: 9 2.364 1.515 -0.060 0.268 0.750 0.375 CB 1.019 9 residues pruned to eliminate duplicates Z: 46 27.629 2.021 0.428 0.570 0.911 0.711 CB 1.464 46 residues pruned to eliminate duplicates Z: 10 10.494 1.963 0.108 0.821 0.889 0.667 CB 1.370 10 residues pruned to eliminate duplicates Z: 9 8.051 2.024 -0.254 0.871 1.000 0.875 CB 1.374 9 residues pruned to eliminate duplicates Z: 10 8.927 2.014 -0.143 0.726 0.889 0.778 CB 1.583 10 residues pruned to eliminate duplicates Z: 13 8.128 1.857 -0.040 0.684 0.917 0.667 CB 1.213 13 residues pruned to eliminate duplicates Z: 45 30.928 2.045 0.491 0.550 0.932 0.659 CB 1.562 44 residues pruned to eliminate duplicates Z: 10 15.342 2.104 0.505 0.756 0.889 0.556 CB 1.447 10 residues pruned to eliminate duplicates Z: 10 18.350 2.108 0.652 0.825 0.889 0.556 CB 1.491 10 residues pruned to eliminate duplicates Z: 13 13.952 1.861 0.481 0.663 0.833 0.583 CB 1.508 13 residues pruned to eliminate duplicates Z: 13 12.534 1.844 0.443 0.714 0.917 0.667 CB 1.222 13 residues pruned to eliminate duplicates Z: 12 8.417 1.726 0.272 0.463 0.909 0.727 N 1.319 12 residues pruned to eliminate duplicates Z: 7 4.122 1.317 0.691 0.456 0.833 0.833 N 0.948 7 residues pruned to eliminate duplicates Z: 13 10.337 1.762 0.283 0.766 0.833 0.750 CB 1.251 11 residues pruned to eliminate duplicates Z: 10 10.895 1.881 0.165 0.841 1.000 0.889 CA 1.236 11 residues pruned to eliminate duplicates Z: 10 13.722 1.812 0.540 0.886 1.000 0.778 CA 1.183 10 residues pruned to eliminate duplicates Z: 11 13.932 1.899 0.465 0.718 0.900 0.600 CA 1.444 12 residues pruned to eliminate duplicates Z: 10 20.002 1.938 0.785 0.864 1.000 0.444 CA 1.413 10 residues pruned to eliminate duplicates Z: 10 15.452 1.972 0.358 0.885 1.000 0.778 CA 1.389 10 residues pruned to eliminate duplicates Z: 10 16.334 1.954 0.406 0.891 1.000 0.667 CA 1.424 10 residues pruned to eliminate duplicates Z: 15 8.988 1.613 0.398 0.559 0.857 0.429 CB 1.173 15 residues pruned to eliminate duplicates Z: 9 6.267 1.594 0.641 0.417 0.750 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 11 7.057 1.625 0.473 0.345 0.900 0.500 CB 1.226 12 residues pruned to eliminate duplicates Z: 10 29.460 2.299 1.189 0.898 1.000 0.556 CA 1.396 11 residues pruned to eliminate duplicates Z: 12 23.993 2.092 0.857 0.914 1.000 0.636 CA 1.317 12 residues pruned to eliminate duplicates Z: 11 19.288 2.152 0.805 0.813 0.900 0.900 CA 1.329 11 residues pruned to eliminate duplicates Z: 11 20.739 2.140 0.984 0.782 0.900 0.600 CA 1.338 11 residues pruned to eliminate duplicates Z: 15 14.084 1.821 0.802 0.626 0.786 0.357 CB 1.296 15 residues pruned to eliminate duplicates Z: 13 22.911 2.045 0.977 0.734 0.917 0.333 CA 1.446 13 residues pruned to eliminate duplicates Z: 13 20.060 1.975 1.111 0.699 0.833 0.500 CA 1.390 13 residues pruned to eliminate duplicates Z: 19 19.419 1.996 0.816 0.607 0.778 0.389 CA 1.467 19 residues pruned to eliminate duplicates Z: 25 28.777 2.170 0.615 0.698 0.958 0.542 CA 1.459 25 residues pruned to eliminate duplicates Z: 12 24.571 2.106 0.926 0.903 1.000 0.818 CA 1.302 12 residues pruned to eliminate duplicates Z: 32 32.789 2.076 0.789 0.660 0.935 0.613 CA 1.461 32 residues pruned to eliminate duplicates Z: 26 17.916 1.914 0.525 0.512 0.840 0.520 CB 1.444 26 residues pruned to eliminate duplicates Z: 18 26.857 2.133 0.699 0.704 0.941 0.647 CA 1.586 18 residues pruned to eliminate duplicates Z: 21 21.853 1.967 0.417 0.680 0.950 0.600 CA 1.565 21 residues pruned to eliminate duplicates Z: 21 23.130 2.020 0.376 0.676 1.000 0.700 CA 1.582 21 residues pruned to eliminate duplicates Z: 19 25.561 2.156 0.474 0.704 0.944 0.778 CA 1.668 19 residues pruned to eliminate duplicates Z: 19 30.880 2.191 0.655 0.735 0.944 0.833 CA 1.722 19 residues pruned to eliminate duplicates Z: 20 24.361 2.113 0.576 0.679 0.895 0.789 CA 1.590 20 residues pruned to eliminate duplicates Z: 19 28.831 2.099 0.710 0.644 0.944 0.778 CA 1.752 19 residues pruned to eliminate duplicates Z: 16 24.123 2.213 0.658 0.710 0.867 0.800 CA 1.618 16 residues pruned to eliminate duplicates Z: 21 28.294 2.073 0.618 0.684 0.950 0.750 CB 1.677 21 residues pruned to eliminate duplicates Z: 21 26.343 2.059 0.644 0.673 0.900 0.700 CA 1.648 21 residues pruned to eliminate duplicates Z: 22 24.878 2.020 0.522 0.666 0.952 0.762 CA 1.591 22 residues pruned to eliminate duplicates Z: 20 29.982 2.103 0.600 0.734 1.000 0.632 CB 1.657 20 residues pruned to eliminate duplicates Z: 21 27.725 2.080 0.634 0.728 0.900 0.700 CB 1.651 21 residues pruned to eliminate duplicates Z: 19 31.607 2.163 0.916 0.702 0.889 0.611 CA 1.683 19 residues pruned to eliminate duplicates Z: 20 29.210 2.071 0.657 0.675 1.000 0.632 CB 1.662 20 residues pruned to eliminate duplicates Z: 7 7.009 1.878 0.244 0.489 0.833 0.333 O 1.485 Z: 11 12.196 2.053 0.134 0.742 1.000 0.800 CA 1.334 11 residues pruned to eliminate duplicates Z: 17 13.409 1.917 0.455 0.503 0.938 0.625 CB 1.279 17 residues pruned to eliminate duplicates Z: 18 20.865 2.074 0.439 0.627 0.941 0.706 CB 1.599 16 residues pruned to eliminate duplicates Z: 10 18.221 2.188 0.272 0.851 1.000 0.889 CB 1.615 10 residues pruned to eliminate duplicates Z: 14 15.162 1.942 0.497 0.660 0.846 0.615 CB 1.474 14 residues pruned to eliminate duplicates Z: 19 12.644 1.832 0.669 0.438 0.833 0.611 CB 1.247 19 residues pruned to eliminate duplicates Z: 13 17.214 1.993 0.593 0.685 1.000 0.750 CB 1.321 11 residues pruned to eliminate duplicates Z: 11 16.228 2.025 0.594 0.725 0.900 0.600 CB 1.441 11 residues pruned to eliminate duplicates Z: 12 16.055 2.012 0.676 0.724 0.909 0.727 CB 1.291 12 residues pruned to eliminate duplicates Z: 19 9.901 1.841 0.538 0.415 0.667 0.389 CB 1.351 19 residues pruned to eliminate duplicates Z: 12 17.875 1.918 0.743 0.703 1.000 0.545 CB 1.340 12 residues pruned to eliminate duplicates Z: 27 40.532 2.269 0.897 0.705 0.923 0.577 CA 1.661 27 residues pruned to eliminate duplicates Z: 30 33.292 2.096 0.675 0.649 0.966 0.586 CB 1.588 30 residues pruned to eliminate duplicates Z: 29 36.006 2.178 0.852 0.660 0.929 0.607 CB 1.566 29 residues pruned to eliminate duplicates Z: 27 39.580 2.281 0.693 0.690 1.000 0.615 CA 1.688 27 residues pruned to eliminate duplicates Z: 44 41.909 2.068 0.894 0.677 1.000 0.581 CA 1.386 44 residues pruned to eliminate duplicates Z: 27 39.114 2.277 0.839 0.682 0.923 0.577 CB 1.678 27 residues pruned to eliminate duplicates Z: 29 34.792 2.118 0.873 0.624 0.929 0.429 CB 1.589 29 residues pruned to eliminate duplicates Z: 27 37.874 2.244 0.844 0.675 0.923 0.615 CA 1.655 27 residues pruned to eliminate duplicates Z: 28 34.286 2.205 0.740 0.641 0.963 0.593 CA 1.566 28 residues pruned to eliminate duplicates Z: 28 39.249 2.234 0.886 0.660 0.926 0.407 CB 1.669 28 residues pruned to eliminate duplicates Z: 27 41.424 2.243 0.908 0.685 0.962 0.692 CA 1.666 27 residues pruned to eliminate duplicates Z: 33 29.772 2.069 0.833 0.572 0.875 0.500 CB 1.479 33 residues pruned to eliminate duplicates Z: 28 36.922 2.200 0.765 0.654 0.963 0.519 CA 1.647 28 residues pruned to eliminate duplicates Z: 42 36.557 2.113 0.750 0.614 0.927 0.585 CA 1.496 42 residues pruned to eliminate duplicates Z: 24 38.984 2.327 0.755 0.711 1.000 0.652 CB 1.644 24 residues pruned to eliminate duplicates Z: 27 40.070 2.261 0.821 0.702 0.962 0.615 CB 1.652 27 residues pruned to eliminate duplicates Z: 28 36.940 2.186 0.864 0.678 0.963 0.593 CA 1.538 28 residues pruned to eliminate duplicates Z: 35 36.365 2.092 0.891 0.643 0.941 0.618 CA 1.466 35 residues pruned to eliminate duplicates Z: 27 39.784 2.278 0.917 0.713 0.885 0.577 CA 1.664 27 residues pruned to eliminate duplicates Z: 29 33.258 2.157 0.806 0.633 0.929 0.607 CB 1.533 29 residues pruned to eliminate duplicates Z: 43 30.471 2.038 0.626 0.549 0.905 0.643 CB 1.495 43 residues pruned to eliminate duplicates Z: 27 38.060 2.274 0.801 0.674 0.923 0.577 CA 1.681 27 residues pruned to eliminate duplicates Z: 42 38.684 2.091 0.847 0.587 0.951 0.537 CB 1.513 42 residues pruned to eliminate duplicates Z: 38 41.353 2.147 0.926 0.593 0.973 0.568 CA 1.546 39 residues pruned to eliminate duplicates Z: 17 41.835 2.307 1.193 0.861 0.938 0.688 CB 1.621 17 residues pruned to eliminate duplicates Z: 40 38.312 2.127 0.781 0.616 0.949 0.564 CA 1.529 40 residues pruned to eliminate duplicates Z: 41 42.263 2.137 0.862 0.589 0.975 0.600 CB 1.583 41 residues pruned to eliminate duplicates Z: 33 34.144 2.140 0.612 0.622 0.969 0.719 CA 1.610 33 residues pruned to eliminate duplicates Z: 42 32.986 2.111 0.609 0.546 0.927 0.561 CA 1.564 42 residues pruned to eliminate duplicates Z: 41 34.604 2.124 0.619 0.538 0.975 0.525 CA 1.572 41 residues pruned to eliminate duplicates Z: 14 6.616 1.811 0.165 0.490 0.692 0.538 CB 1.270 14 residues pruned to eliminate duplicates Z: 37 32.374 2.119 0.701 0.589 0.917 0.500 CB 1.499 37 residues pruned to eliminate duplicates Z: 10 7.540 1.853 0.366 0.382 0.889 0.556 CA 1.267 10 residues pruned to eliminate duplicates Z: 15 7.460 1.780 0.457 0.301 0.714 0.357 CA 1.344 15 residues pruned to eliminate duplicates Z: 15 9.915 1.903 0.251 0.562 0.786 0.500 CA 1.334 15 residues pruned to eliminate duplicates Z: 34 25.893 1.984 0.757 0.593 0.879 0.455 CB 1.346 34 residues pruned to eliminate duplicates Z: 15 12.322 1.800 0.417 0.634 0.929 0.643 CB 1.226 15 residues pruned to eliminate duplicates Z: 8 7.259 1.926 0.229 0.701 0.857 0.429 CB 1.125 8 residues pruned to eliminate duplicates Z: 11 9.586 1.832 0.487 0.610 0.800 0.600 CA 1.253 11 residues pruned to eliminate duplicates Z: 15 12.341 1.886 0.415 0.552 0.929 0.571 CB 1.266 16 residues pruned to eliminate duplicates Z: 8 12.850 1.919 0.489 0.886 1.000 0.286 CA 1.226 7 residues pruned to eliminate duplicates Z: 9 14.665 1.787 0.742 0.893 1.000 0.375 CB 1.195 8 residues pruned to eliminate duplicates Z: 6 8.146 1.705 0.590 0.370 1.000 0.600 C 1.545 6 residues pruned to eliminate duplicates Z: 14 26.051 2.184 0.674 0.686 1.000 0.769 CB 1.666 14 residues pruned to eliminate duplicates Z: 14 25.337 2.203 0.640 0.640 1.000 0.692 CB 1.706 14 residues pruned to eliminate duplicates Z: 15 25.350 2.124 0.804 0.623 1.000 0.786 CB 1.574 15 residues pruned to eliminate duplicates Z: 15 27.671 2.172 0.745 0.644 1.000 0.714 CB 1.706 14 residues pruned to eliminate duplicates Z: 6 5.137 1.752 0.637 0.197 1.000 0.800 CA 1.149 Z: 6 4.160 1.555 0.236 0.391 1.000 0.800 CB 1.087 Z: 6 9.835 1.915 0.665 0.715 1.000 0.800 CA 1.135 6 residues pruned to eliminate duplicates Z: 16 19.834 1.982 0.841 0.609 0.933 0.800 CA 1.356 16 residues pruned to eliminate duplicates Z: 7 9.167 1.748 0.662 0.726 1.000 0.500 CB 1.051 7 residues pruned to eliminate duplicates Z: 14 17.103 2.004 0.764 0.536 0.846 0.385 CA 1.531 15 residues pruned to eliminate duplicates Z: 8 9.897 2.022 0.752 0.518 0.857 0.429 CA 1.210 8 residues pruned to eliminate duplicates Z: 24 23.847 2.008 0.747 0.554 0.913 0.696 CA 1.473 30 residues pruned to eliminate duplicates Z: 6 7.978 1.748 0.788 0.468 1.000 0.600 CA 1.180 6 residues pruned to eliminate duplicates Z: 23 26.950 2.073 0.652 0.579 1.000 0.727 CA 1.556 24 residues pruned to eliminate duplicates Z: 6 3.194 1.494 0.120 0.281 1.000 0.400 CA 1.093 6 residues pruned to eliminate duplicates Z: 14 18.551 2.038 0.697 0.539 0.923 0.615 CB 1.551 14 residues pruned to eliminate duplicates Z: 14 15.991 1.939 0.593 0.569 0.846 0.692 N 1.588 14 residues pruned to eliminate duplicates Z: 16 17.223 2.054 0.462 0.571 0.933 0.600 CA 1.481 15 residues pruned to eliminate duplicates Z: 6 5.385 1.910 0.246 0.360 0.800 0.600 CA 1.471 6 residues pruned to eliminate duplicates Z: 15 14.603 1.861 0.483 0.570 0.929 0.714 CA 1.423 15 residues pruned to eliminate duplicates Z: 15 18.327 2.051 0.577 0.526 0.929 0.714 CA 1.589 15 residues pruned to eliminate duplicates 317 residues left after pruning, divided into chains as follows: A: 15 B: 6 C: 7 D: 23 E: 9 F: 12 G: 15 H: 8 I: 58 J: 6 K: 6 L: 10 M: 8 N: 31 O: 21 P: 45 Q: 15 R: 22 CC for partial structure against native data = 29.18 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.478, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, 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 = 0.598, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2430 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 484 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 28.675 2.123 1.195 0.854 0.882 0.588 CB 1.249 B: 17 30.831 2.167 0.863 0.925 1.000 0.938 CA 1.339 18 residues pruned to eliminate duplicates C: 14 14.550 2.045 0.419 0.533 0.923 0.615 CB 1.459 D: 40 23.695 1.951 0.506 0.499 0.897 0.564 CB 1.441 E: 17 26.617 2.140 0.888 0.889 0.938 0.625 CB 1.264 17 residues pruned to eliminate duplicates F: 11 16.208 2.038 0.375 0.864 0.900 0.700 CB 1.491 G: 16 40.200 2.255 1.077 0.921 1.000 0.667 CB 1.560 16 residues pruned to eliminate duplicates H: 12 22.872 2.162 0.683 0.696 0.909 0.818 N 1.744 14 residues pruned to eliminate duplicates I: 23 23.297 2.015 0.566 0.632 1.000 0.727 CA 1.391 J: 14 22.026 2.029 0.467 0.885 1.000 0.692 CA 1.482 K: 10 15.087 2.149 0.270 0.894 1.000 0.889 CB 1.322 10 residues pruned to eliminate duplicates L: 14 16.745 1.816 0.360 0.897 1.000 0.923 CA 1.346 M: 14 23.343 2.045 0.442 0.895 1.000 0.846 CA 1.574 14 residues pruned to eliminate duplicates N: 14 26.194 2.184 0.711 0.669 1.000 0.692 CB 1.663 12 residues pruned to eliminate duplicates O: 16 24.446 2.097 0.827 0.622 0.933 0.667 CB 1.573 15 residues pruned to eliminate duplicates P: 35 27.608 2.057 0.494 0.584 0.941 0.706 CB 1.510 40 residues pruned to eliminate duplicates Q: 11 13.912 2.073 0.147 0.788 1.000 0.700 CB 1.436 11 residues pruned to eliminate duplicates R: 9 6.801 1.802 0.488 0.513 0.750 0.625 CB 1.180 S: 9 16.278 2.174 0.428 0.839 1.000 0.625 CB 1.385 T: 23 30.857 2.176 0.635 0.664 0.955 0.727 CB 1.665 23 residues pruned to eliminate duplicates U: 11 12.428 2.073 0.159 0.735 0.900 0.500 CB 1.472 11 residues pruned to eliminate duplicates V: 12 11.546 1.874 0.047 0.832 1.000 0.727 CB 1.332 12 residues pruned to eliminate duplicates W: 12 17.374 1.888 0.865 0.886 1.000 0.818 CA 1.074 X: 9 15.118 2.172 0.431 0.909 1.000 1.000 CA 1.221 Y: 12 20.915 2.053 0.504 0.868 1.000 1.000 CB 1.494 14 residues pruned to eliminate duplicates Z: 9 19.342 2.127 0.528 0.869 1.000 1.000 CB 1.537 9 residues pruned to eliminate duplicates Z: 11 21.552 2.107 0.550 0.859 1.000 0.800 CB 1.536 12 residues pruned to eliminate duplicates Z: 14 27.859 2.022 0.698 0.852 1.000 0.615 CA 1.665 14 residues pruned to eliminate duplicates Z: 15 34.739 2.244 1.106 0.931 0.929 0.643 CB 1.478 15 residues pruned to eliminate duplicates Z: 12 23.138 2.092 0.497 0.870 1.000 0.636 CA 1.625 12 residues pruned to eliminate duplicates Z: 16 20.673 2.029 0.664 0.616 0.933 0.600 CB 1.518 16 residues pruned to eliminate duplicates Z: 10 17.991 2.126 0.481 0.789 1.000 0.778 CB 1.477 9 residues pruned to eliminate duplicates Z: 12 24.928 2.037 1.028 0.791 0.909 0.545 N 1.550 12 residues pruned to eliminate duplicates Z: 45 31.324 2.082 0.467 0.572 0.955 0.659 CB 1.512 46 residues pruned to eliminate duplicates Z: 14 13.326 1.990 0.120 0.737 0.923 0.692 N 1.453 14 residues pruned to eliminate duplicates Z: 10 18.600 2.155 0.414 0.887 1.000 0.778 CB 1.467 11 residues pruned to eliminate duplicates Z: 18 29.843 2.102 1.082 0.860 0.941 0.471 CB 1.293 18 residues pruned to eliminate duplicates Z: 16 33.673 2.179 1.056 0.883 1.000 0.733 CB 1.403 16 residues pruned to eliminate duplicates Z: 16 18.257 1.970 0.515 0.859 0.867 0.733 CB 1.342 Z: 13 17.423 2.057 0.565 0.884 0.917 0.583 CA 1.232 10 residues pruned to eliminate duplicates Z: 14 23.980 2.021 0.544 0.855 1.000 0.692 CA 1.573 14 residues pruned to eliminate duplicates Z: 13 19.333 1.944 0.490 0.846 1.000 0.750 CB 1.432 13 residues pruned to eliminate duplicates Z: 22 15.550 1.943 0.411 0.430 0.857 0.667 CA 1.553 22 residues pruned to eliminate duplicates Z: 9 17.375 2.046 0.851 0.749 1.000 0.750 CB 1.298 7 residues pruned to eliminate duplicates Z: 10 14.483 1.921 0.408 0.857 1.000 1.000 CA 1.315 10 residues pruned to eliminate duplicates Z: 8 5.897 1.737 0.624 0.400 0.714 0.429 CB 1.229 Z: 11 13.089 1.753 0.409 0.883 1.000 0.900 CA 1.211 Z: 17 29.683 2.179 0.756 0.894 1.000 0.938 CA 1.390 17 residues pruned to eliminate duplicates Z: 11 19.057 2.071 0.360 0.836 1.000 0.800 CB 1.602 11 residues pruned to eliminate duplicates Z: 15 23.586 1.969 0.678 0.836 1.000 0.714 CB 1.429 16 residues pruned to eliminate duplicates Z: 17 25.985 2.166 0.911 0.835 0.875 0.688 CB 1.343 17 residues pruned to eliminate duplicates Z: 16 25.669 1.996 0.614 0.898 1.000 0.867 CA 1.471 15 residues pruned to eliminate duplicates Z: 6 11.707 1.916 0.772 0.800 1.000 0.600 CA 1.186 7 residues pruned to eliminate duplicates Z: 46 31.412 2.054 0.478 0.585 0.933 0.667 CB 1.523 46 residues pruned to eliminate duplicates Z: 15 23.881 2.078 0.492 0.873 1.000 0.786 CB 1.499 15 residues pruned to eliminate duplicates Z: 17 30.861 2.121 1.063 0.864 0.938 0.375 CB 1.378 17 residues pruned to eliminate duplicates Z: 7 6.913 1.685 1.062 0.337 0.833 0.500 CA 1.165 Z: 12 10.442 1.849 0.551 0.560 0.818 0.636 CB 1.267 Z: 17 31.880 2.185 1.146 0.863 0.875 0.688 CB 1.425 17 residues pruned to eliminate duplicates Z: 6 4.986 1.764 0.376 0.598 0.800 0.600 N 1.046 6 residues pruned to eliminate duplicates Z: 22 9.990 1.863 0.420 0.309 0.714 0.571 CB 1.426 11 residues pruned to eliminate duplicates Z: 14 20.739 2.025 0.451 0.887 1.000 0.846 CA 1.412 14 residues pruned to eliminate duplicates Z: 17 26.687 2.155 0.707 0.919 1.000 1.000 CA 1.277 17 residues pruned to eliminate duplicates Z: 18 29.334 2.095 1.031 0.895 1.000 0.882 CA 1.199 18 residues pruned to eliminate duplicates Z: 10 12.051 2.092 0.098 0.879 1.000 0.889 CB 1.268 10 residues pruned to eliminate duplicates Z: 12 19.726 2.045 0.441 0.923 0.909 0.818 CA 1.560 11 residues pruned to eliminate duplicates Z: 11 18.914 2.055 0.732 0.898 1.000 0.600 CA 1.202 11 residues pruned to eliminate duplicates Z: 6 5.187 1.797 0.191 0.544 0.800 0.600 CA 1.298 Z: 13 17.193 1.962 0.308 0.848 1.000 0.917 CA 1.435 13 residues pruned to eliminate duplicates Z: 8 14.091 1.715 0.739 0.882 1.000 0.857 CB 1.293 Z: 10 4.700 2.040 -0.031 0.522 0.889 0.667 CB 0.873 Z: 8 5.281 2.020 0.082 0.512 1.000 0.286 CB 0.903 10 residues pruned to eliminate duplicates Z: 6 6.550 1.633 0.308 0.631 1.000 0.800 CB 1.213 Z: 18 30.046 2.122 0.553 0.747 1.000 0.647 CA 1.773 15 residues pruned to eliminate duplicates Z: 11 14.912 2.046 0.426 0.792 1.000 0.900 CA 1.251 11 residues pruned to eliminate duplicates Z: 11 22.096 2.067 0.824 0.912 1.000 0.900 CA 1.312 11 residues pruned to eliminate duplicates Z: 10 16.103 1.969 0.481 0.849 1.000 0.778 CB 1.364 10 residues pruned to eliminate duplicates Z: 7 10.845 2.072 0.713 0.772 0.667 0.500 CB 1.471 Z: 23 18.451 1.994 0.362 0.532 0.955 0.591 CA 1.471 23 residues pruned to eliminate duplicates Z: 8 7.334 1.716 0.537 0.479 0.857 0.857 O 1.252 8 residues pruned to eliminate duplicates Z: 11 21.483 2.149 0.853 0.860 1.000 0.800 CA 1.254 12 residues pruned to eliminate duplicates Z: 7 5.350 1.847 0.340 0.497 0.833 0.667 CB 1.062 Z: 11 21.595 2.122 0.480 0.905 1.000 0.600 CB 1.548 12 residues pruned to eliminate duplicates Z: 7 5.021 1.642 0.648 0.566 0.667 0.500 CA 1.066 Z: 15 19.457 2.053 0.368 0.876 0.929 0.786 CA 1.449 15 residues pruned to eliminate duplicates Z: 12 23.623 2.117 0.959 0.830 0.909 0.545 CA 1.420 11 residues pruned to eliminate duplicates Z: 35 26.666 2.056 0.504 0.539 0.941 0.765 CB 1.513 35 residues pruned to eliminate duplicates Z: 9 4.683 1.631 0.379 0.394 0.750 0.500 O 1.097 9 residues pruned to eliminate duplicates Z: 6 2.350 1.702 0.171 0.318 0.600 0.400 CB 1.075 Z: 13 16.388 2.040 0.478 0.906 1.000 0.833 CA 1.115 13 residues pruned to eliminate duplicates Z: 12 13.873 1.891 0.627 0.822 0.909 0.273 CB 1.131 12 residues pruned to eliminate duplicates Z: 9 15.632 1.749 0.913 0.834 1.000 0.875 CA 1.238 7 residues pruned to eliminate duplicates Z: 10 13.998 1.891 0.654 0.493 1.000 0.667 O 1.502 Z: 9 18.422 2.075 0.672 0.863 0.875 0.375 CA 1.575 10 residues pruned to eliminate duplicates Z: 9 12.340 1.774 0.302 0.895 1.000 1.000 CB 1.355 9 residues pruned to eliminate duplicates Z: 15 11.763 1.940 0.731 0.488 0.714 0.500 CB 1.326 15 residues pruned to eliminate duplicates Z: 14 25.008 2.072 0.597 0.897 1.000 0.692 CA 1.501 14 residues pruned to eliminate duplicates Z: 23 29.189 2.076 0.805 0.607 1.000 0.636 CA 1.500 24 residues pruned to eliminate duplicates Z: 11 5.445 1.762 0.190 0.512 0.800 0.500 CB 1.015 Z: 7 5.254 1.685 0.686 0.368 0.667 0.333 CA 1.304 Z: 12 14.647 1.934 0.494 0.839 1.000 0.909 CA 1.141 12 residues pruned to eliminate duplicates Z: 9 8.024 1.707 0.357 0.610 0.875 0.625 N 1.261 Z: 11 21.179 2.107 0.563 0.876 1.000 0.700 CB 1.477 11 residues pruned to eliminate duplicates Z: 11 12.523 1.848 0.482 0.783 0.800 0.600 CB 1.408 12 residues pruned to eliminate duplicates Z: 13 26.918 2.141 0.750 0.920 0.917 0.917 CA 1.594 13 residues pruned to eliminate duplicates Z: 13 25.709 2.009 0.733 0.893 1.000 0.917 N 1.531 13 residues pruned to eliminate duplicates Z: 13 27.086 2.017 0.756 0.905 1.000 0.833 N 1.571 13 residues pruned to eliminate duplicates Z: 15 11.207 1.969 0.244 0.475 0.786 0.429 CB 1.596 15 residues pruned to eliminate duplicates Z: 15 26.287 2.073 0.623 0.897 1.000 0.786 CA 1.494 15 residues pruned to eliminate duplicates Z: 15 37.736 2.310 0.928 0.919 1.000 0.643 CB 1.596 15 residues pruned to eliminate duplicates Z: 10 16.421 1.917 0.487 0.887 1.000 0.778 CA 1.385 10 residues pruned to eliminate duplicates Z: 16 28.628 2.192 0.669 0.907 1.000 0.867 CA 1.436 16 residues pruned to eliminate duplicates Z: 11 17.658 1.957 0.564 0.784 1.000 0.800 CA 1.421 10 residues pruned to eliminate duplicates 6 1.723 1.756 -0.253 0.379 0.600 0.600 CB 1.115 ? Z: 7 8.318 1.886 0.043 0.677 1.000 0.667 CB 1.466 7 residues pruned to eliminate duplicates Z: 9 11.007 1.837 0.405 0.743 0.875 0.750 CA 1.386 Z: 12 11.198 1.737 0.257 0.770 0.909 0.818 CA 1.339 12 residues pruned to eliminate duplicates Z: 8 5.827 1.870 0.455 0.816 0.714 0.429 CB 0.861 8 residues pruned to eliminate duplicates Z: 12 18.524 1.909 0.801 0.880 1.000 0.545 CA 1.177 12 residues pruned to eliminate duplicates Z: 8 6.060 1.821 0.004 0.516 1.000 0.571 CB 1.232 9 residues pruned to eliminate duplicates Z: 8 8.410 1.765 0.729 0.489 0.857 0.429 CA 1.229 Z: 12 19.348 2.049 0.343 0.899 1.000 0.818 CB 1.515 11 residues pruned to eliminate duplicates Z: 7 6.531 1.947 1.352 0.742 1.000 0.667 CB 0.469 5 residues pruned to eliminate duplicates Z: 11 20.286 2.095 0.782 0.929 1.000 0.700 CA 1.202 11 residues pruned to eliminate duplicates Z: 37 36.573 2.116 0.732 0.653 0.972 0.833 CA 1.485 26 residues pruned to eliminate duplicates Z: 7 6.459 1.551 0.558 0.410 1.000 0.500 O 1.200 Z: 21 17.298 1.950 0.527 0.617 0.850 0.700 CB 1.369 17 residues pruned to eliminate duplicates Z: 14 7.780 1.797 0.224 0.401 0.846 0.538 CB 1.288 Z: 15 7.029 1.738 0.340 0.313 0.786 0.357 CB 1.263 16 residues pruned to eliminate duplicates Z: 11 6.401 1.722 0.218 0.444 0.900 0.500 CB 1.136 Z: 8 2.704 1.857 -0.193 0.732 1.000 0.857 CB 0.553 Z: 13 13.924 1.913 0.410 0.886 1.000 0.917 CA 1.075 13 residues pruned to eliminate duplicates Z: 13 15.690 1.935 0.790 0.885 1.000 0.750 CA 0.944 13 residues pruned to eliminate duplicates Z: 13 29.778 2.128 0.741 0.867 1.000 0.667 CA 1.697 13 residues pruned to eliminate duplicates Z: 15 17.898 1.991 0.427 0.842 1.000 0.643 CB 1.255 15 residues pruned to eliminate duplicates Z: 15 24.034 2.041 0.576 0.863 1.000 0.500 CB 1.465 15 residues pruned to eliminate duplicates Z: 28 37.087 2.168 0.924 0.716 0.926 0.704 CA 1.520 28 residues pruned to eliminate duplicates Z: 7 11.184 1.820 0.355 0.891 1.000 0.833 CB 1.331 7 residues pruned to eliminate duplicates Z: 7 11.015 1.932 0.653 0.830 0.833 0.667 CA 1.270 7 residues pruned to eliminate duplicates Z: 16 20.799 1.987 0.544 0.844 0.933 0.867 CB 1.396 16 residues pruned to eliminate duplicates Z: 10 20.920 1.808 1.158 0.780 1.000 0.667 N 1.396 9 residues pruned to eliminate duplicates Z: 9 9.853 1.946 0.267 0.784 0.875 0.750 CB 1.257 9 residues pruned to eliminate duplicates Z: 7 4.229 1.643 0.110 0.496 0.833 0.833 CB 1.142 Z: 14 19.301 2.001 0.645 0.639 1.000 0.692 CB 1.427 10 residues pruned to eliminate duplicates Z: 11 19.027 2.139 0.354 0.833 0.900 0.500 CA 1.731 11 residues pruned to eliminate duplicates Z: 12 21.946 2.028 0.894 0.859 1.000 0.545 CA 1.268 12 residues pruned to eliminate duplicates Z: 13 10.594 1.827 0.439 0.431 1.000 0.667 CA 1.249 Z: 6 4.519 1.527 0.587 0.478 0.800 0.600 CA 1.065 Z: 10 4.066 1.426 0.132 0.345 0.889 0.333 CA 1.118 10 residues pruned to eliminate duplicates Z: 9 12.943 1.739 0.587 0.702 1.000 0.750 CA 1.379 9 residues pruned to eliminate duplicates Z: 11 13.226 1.811 0.415 0.883 1.000 0.900 CA 1.180 10 residues pruned to eliminate duplicates Z: 13 26.191 2.029 1.015 0.867 0.917 0.583 CB 1.476 13 residues pruned to eliminate duplicates Z: 29 23.926 2.093 0.393 0.517 0.929 0.643 CB 1.643 29 residues pruned to eliminate duplicates Z: 17 21.897 1.972 0.791 0.744 0.938 0.750 CA 1.329 13 residues pruned to eliminate duplicates Z: 16 33.989 2.239 1.090 0.938 1.000 0.733 CB 1.304 17 residues pruned to eliminate duplicates Z: 11 15.619 1.935 0.469 0.910 0.900 0.900 CA 1.370 11 residues pruned to eliminate duplicates Z: 11 26.152 2.046 0.769 0.925 1.000 0.800 CB 1.603 11 residues pruned to eliminate duplicates Z: 8 11.165 2.274 0.368 0.690 0.857 0.571 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 11.898 1.978 0.597 0.736 0.857 0.429 N 1.343 8 residues pruned to eliminate duplicates Z: 14 26.819 1.993 0.744 0.885 1.000 0.462 CB 1.545 14 residues pruned to eliminate duplicates Z: 6 5.229 1.511 0.487 0.317 1.000 0.600 CB 1.274 Z: 11 14.342 1.943 0.676 0.643 0.900 0.600 CB 1.355 11 residues pruned to eliminate duplicates Z: 9 6.359 1.622 0.541 0.510 0.750 0.625 CB 1.188 9 residues pruned to eliminate duplicates Z: 9 12.788 1.881 0.480 0.828 0.875 0.750 N 1.398 9 residues pruned to eliminate duplicates Z: 8 7.285 1.777 0.228 0.522 0.857 0.571 O 1.442 8 residues pruned to eliminate duplicates Z: 11 9.518 1.699 0.590 0.439 0.900 0.600 N 1.319 Z: 13 30.466 2.018 0.958 0.886 1.000 0.417 N 1.606 13 residues pruned to eliminate duplicates Z: 16 19.343 2.005 0.316 0.854 1.000 0.667 CB 1.398 16 residues pruned to eliminate duplicates Z: 11 20.809 2.109 0.565 0.834 1.000 0.700 CB 1.494 11 residues pruned to eliminate duplicates Z: 7 6.339 1.608 0.726 0.770 0.833 0.667 CA 0.881 7 residues pruned to eliminate duplicates Z: 10 8.525 1.923 0.146 0.722 0.778 0.556 N 1.358 10 residues pruned to eliminate duplicates Z: 7 2.768 1.662 -0.019 0.448 0.667 0.667 C 1.097 Z: 10 14.001 1.919 0.242 0.871 1.000 0.667 CA 1.429 10 residues pruned to eliminate duplicates Z: 19 24.153 2.048 0.360 0.727 1.000 0.722 CB 1.666 19 residues pruned to eliminate duplicates Z: 17 32.970 2.186 0.924 0.905 1.000 0.750 CB 1.394 17 residues pruned to eliminate duplicates Z: 6 5.923 1.591 0.607 0.645 1.000 1.000 CB 0.904 Z: 11 3.302 1.696 0.278 0.392 0.600 0.400 N 0.900 11 residues pruned to eliminate duplicates Z: 16 23.782 1.938 0.963 0.885 0.933 0.400 CB 1.248 16 residues pruned to eliminate duplicates Z: 7 4.415 1.677 0.290 0.426 0.833 0.667 CB 1.079 2 residues pruned to eliminate duplicates Z: 16 21.134 1.988 0.602 0.764 1.000 0.667 CA 1.355 16 residues pruned to eliminate duplicates Z: 6 4.785 1.518 0.320 0.634 0.800 0.400 CB 1.177 Z: 16 14.298 1.892 0.365 0.498 1.000 0.667 CB 1.433 16 residues pruned to eliminate duplicates Z: 11 22.224 2.066 0.642 0.890 1.000 0.400 CB 1.490 11 residues pruned to eliminate duplicates Z: 11 12.684 1.976 0.408 0.893 1.000 1.000 CA 1.035 11 residues pruned to eliminate duplicates Z: 16 11.764 1.748 0.608 0.340 0.933 0.600 CA 1.379 22 residues pruned to eliminate duplicates Z: 10 13.921 2.024 0.192 0.883 0.889 0.889 N 1.565 10 residues pruned to eliminate duplicates Z: 27 38.166 2.243 0.828 0.676 0.962 0.577 CA 1.614 27 residues pruned to eliminate duplicates Z: 8 13.213 1.880 0.719 0.759 0.857 0.571 CB 1.432 8 residues pruned to eliminate duplicates Z: 7 4.421 1.658 0.551 0.485 0.833 0.500 CB 0.855 7 residues pruned to eliminate duplicates Z: 16 17.351 1.922 0.231 0.928 1.000 0.933 CA 1.326 16 residues pruned to eliminate duplicates Z: 13 8.625 1.949 0.349 0.496 0.833 0.667 CB 1.142 13 residues pruned to eliminate duplicates Z: 12 15.710 1.963 0.543 0.580 1.000 0.545 CB 1.447 13 residues pruned to eliminate duplicates Z: 13 16.021 2.071 0.464 0.551 1.000 0.583 CA 1.451 14 residues pruned to eliminate duplicates Z: 7 9.081 1.816 0.617 0.881 0.833 0.833 CB 1.097 7 residues pruned to eliminate duplicates Z: 6 3.981 1.624 0.141 0.646 1.000 0.800 CB 0.838 4 residues pruned to eliminate duplicates Z: 10 8.640 1.769 0.811 0.357 0.889 0.667 CA 1.181 6 residues pruned to eliminate duplicates Z: 12 24.401 1.996 0.786 0.914 1.000 0.545 CB 1.459 12 residues pruned to eliminate duplicates Z: 8 7.195 1.637 0.466 0.585 0.857 0.857 N 1.219 8 residues pruned to eliminate duplicates Z: 11 14.958 1.734 0.757 0.898 1.000 0.900 CA 1.110 11 residues pruned to eliminate duplicates 8 1.388 1.577 0.162 0.213 0.714 0.286 CB 0.562 ? Z: 7 2.286 1.777 0.245 0.323 0.667 0.333 CB 0.769 Z: 13 15.282 1.993 0.559 0.893 1.000 0.750 CB 1.019 13 residues pruned to eliminate duplicates Z: 6 4.521 1.984 -0.353 0.870 1.000 1.000 CB 1.150 6 residues pruned to eliminate duplicates Z: 10 15.443 2.062 0.173 0.902 1.000 0.778 CB 1.518 10 residues pruned to eliminate duplicates Z: 9 19.281 2.081 0.682 0.894 1.000 0.875 CB 1.398 9 residues pruned to eliminate duplicates Z: 6 4.141 1.557 0.273 0.712 1.000 0.400 CB 0.771 6 residues pruned to eliminate duplicates Z: 27 12.844 1.654 0.534 0.440 0.808 0.538 CB 1.308 27 residues pruned to eliminate duplicates Z: 7 8.525 1.632 0.817 0.563 0.833 0.833 N 1.325 8 residues pruned to eliminate duplicates Z: 10 14.002 1.885 0.521 0.840 1.000 0.889 CB 1.215 10 residues pruned to eliminate duplicates Z: 17 21.063 2.028 0.726 0.618 0.875 0.750 CB 1.538 17 residues pruned to eliminate duplicates Z: 10 8.306 1.795 0.584 0.545 0.889 0.667 CB 1.049 Z: 7 3.584 1.593 -0.123 0.523 1.000 0.500 CB 1.023 Z: 30 25.038 2.121 0.458 0.515 0.931 0.621 CB 1.591 30 residues pruned to eliminate duplicates Z: 14 10.242 1.763 0.622 0.448 0.769 0.462 N 1.362 27 residues pruned to eliminate duplicates Z: 16 8.890 1.758 0.366 0.427 0.667 0.467 O 1.547 Z: 7 2.666 1.267 0.803 0.409 0.667 0.333 CA 0.786 Z: 7 10.978 1.996 0.558 0.838 0.833 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 7 16.864 1.984 0.906 0.770 1.000 0.500 CB 1.434 7 residues pruned to eliminate duplicates Z: 6 4.939 1.819 0.063 0.618 1.000 0.400 CB 1.022 6 residues pruned to eliminate duplicates Z: 8 9.663 1.729 0.403 0.560 1.000 0.857 CA 1.420 8 residues pruned to eliminate duplicates Z: 6 3.872 1.452 0.394 0.589 0.800 0.800 CB 0.982 Z: 7 6.629 1.758 0.177 0.685 0.833 0.667 N 1.325 7 residues pruned to eliminate duplicates Z: 6 6.253 1.668 0.715 0.527 1.000 0.800 CA 0.952 6 residues pruned to eliminate duplicates Z: 6 4.147 1.526 0.345 0.447 1.000 0.600 CB 0.954 Z: 6 2.538 1.449 0.462 0.441 0.800 0.600 CB 0.712 Z: 7 2.244 1.777 0.628 0.290 1.000 0.500 CB 0.401 5 residues pruned to eliminate duplicates 7 1.914 1.506 0.247 0.247 0.833 0.667 CB 0.668 ? Z: 7 3.357 1.614 -0.091 0.622 0.833 0.500 CB 0.999 7 residues pruned to eliminate duplicates Z: 35 32.825 2.048 0.588 0.651 0.941 0.765 CB 1.599 35 residues pruned to eliminate duplicates Z: 7 8.587 1.787 0.180 0.701 1.000 1.000 CB 1.384 7 residues pruned to eliminate duplicates Z: 40 23.448 1.952 0.450 0.497 0.897 0.667 CB 1.484 40 residues pruned to eliminate duplicates Z: 14 6.881 1.569 0.382 0.439 0.846 0.462 N 1.107 14 residues pruned to eliminate duplicates Z: 6 5.907 1.473 0.695 0.802 1.000 1.000 CB 0.812 Z: 22 21.422 1.976 0.366 0.662 0.952 0.714 CB 1.565 27 residues pruned to eliminate duplicates Z: 9 16.392 1.699 1.172 0.887 1.000 0.625 CB 1.132 8 residues pruned to eliminate duplicates Z: 8 11.322 1.816 0.509 0.838 1.000 0.714 CA 1.167 8 residues pruned to eliminate duplicates Z: 12 15.833 2.043 0.710 0.395 0.909 0.545 N 1.680 12 residues pruned to eliminate duplicates Z: 12 8.086 1.585 0.407 0.521 0.909 0.727 CB 1.178 9 residues pruned to eliminate duplicates Z: 14 7.878 1.641 0.445 0.369 0.846 0.462 CA 1.253 Z: 8 9.912 1.745 0.802 0.497 0.857 0.571 CB 1.394 7 residues pruned to eliminate duplicates Z: 11 13.179 2.010 0.460 0.786 0.900 0.500 CB 1.226 11 residues pruned to eliminate duplicates Z: 28 34.488 2.176 0.824 0.675 0.889 0.630 CA 1.601 28 residues pruned to eliminate duplicates Z: 10 7.537 1.609 0.802 0.444 0.778 0.556 CB 1.181 10 residues pruned to eliminate duplicates Z: 8 6.594 1.568 0.800 0.655 0.857 0.857 CB 0.892 7 residues pruned to eliminate duplicates Z: 14 24.477 2.155 0.610 0.683 1.000 0.769 CB 1.654 14 residues pruned to eliminate duplicates Z: 6 4.011 1.713 -0.005 0.558 0.800 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 23 16.493 1.968 0.377 0.498 0.864 0.727 CB 1.505 23 residues pruned to eliminate duplicates Z: 10 14.582 2.043 0.419 0.833 0.889 0.556 CA 1.416 10 residues pruned to eliminate duplicates 6 1.644 1.367 0.098 0.468 1.000 0.400 CB 0.506 ? Z: 20 12.988 1.946 0.281 0.497 0.842 0.632 CB 1.424 20 residues pruned to eliminate duplicates Z: 11 17.168 1.928 0.440 0.764 1.000 0.800 CA 1.547 11 residues pruned to eliminate duplicates Z: 7 4.562 1.593 0.247 0.777 0.833 0.667 CA 0.881 7 residues pruned to eliminate duplicates Z: 7 3.901 1.380 0.284 0.461 0.833 0.667 CA 1.123 7 residues pruned to eliminate duplicates Z: 7 6.141 1.725 -0.028 0.768 0.833 0.833 CB 1.414 7 residues pruned to eliminate duplicates Z: 13 15.337 1.899 0.306 0.817 1.000 0.583 CB 1.355 13 residues pruned to eliminate duplicates Z: 9 4.355 1.706 0.269 0.367 0.875 0.750 CB 0.937 Z: 6 14.920 1.899 0.862 0.780 1.000 1.000 CA 1.475 6 residues pruned to eliminate duplicates Z: 6 3.765 2.051 0.041 0.701 1.000 0.800 CB 0.656 6 residues pruned to eliminate duplicates Z: 12 12.409 1.913 0.276 0.847 0.909 0.727 CA 1.251 12 residues pruned to eliminate duplicates Z: 15 11.326 1.729 0.682 0.506 0.786 0.714 CB 1.317 15 residues pruned to eliminate duplicates Z: 11 6.863 1.546 0.169 0.550 0.900 0.600 N 1.270 10 residues pruned to eliminate duplicates Z: 14 8.805 1.783 0.745 0.419 0.769 0.615 CA 1.110 13 residues pruned to eliminate duplicates Z: 9 10.368 1.720 0.264 0.827 0.875 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 11 11.684 1.896 0.637 0.787 0.800 0.500 CB 1.156 12 residues pruned to eliminate duplicates Z: 6 3.173 1.787 0.528 0.467 0.800 0.600 CB 0.672 Z: 6 8.639 1.779 0.438 0.800 1.000 0.800 CB 1.162 6 residues pruned to eliminate duplicates Z: 12 18.955 2.134 0.612 0.912 0.909 0.545 CA 1.294 12 residues pruned to eliminate duplicates Z: 10 15.255 1.938 0.604 0.641 1.000 0.889 CA 1.433 10 residues pruned to eliminate duplicates Z: 11 15.876 2.012 0.118 0.840 1.000 0.800 CA 1.666 11 residues pruned to eliminate duplicates Z: 7 11.637 1.832 0.452 0.828 1.000 0.833 CB 1.345 Z: 7 10.529 1.797 0.698 0.560 1.000 1.000 CA 1.328 6 residues pruned to eliminate duplicates Z: 7 2.145 1.070 1.256 0.241 0.667 0.167 O 0.734 Z: 17 29.121 2.192 0.795 0.886 1.000 0.938 CA 1.335 17 residues pruned to eliminate duplicates Z: 10 4.887 1.576 0.763 0.280 0.889 0.556 CB 0.846 10 residues pruned to eliminate duplicates Z: 7 2.905 1.513 -0.024 0.622 1.000 0.667 CB 0.716 Z: 14 19.450 2.139 0.427 0.600 0.923 0.846 CB 1.742 14 residues pruned to eliminate duplicates Z: 7 5.407 1.692 0.142 0.302 1.000 0.333 CB 1.424 7 residues pruned to eliminate duplicates Z: 7 3.329 1.291 0.423 0.346 0.833 0.500 N 1.048 Z: 13 9.318 1.685 0.690 0.443 0.833 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 41 32.875 2.102 0.631 0.573 0.950 0.550 CA 1.488 41 residues pruned to eliminate duplicates Z: 10 15.891 1.953 0.684 0.884 0.889 0.444 CB 1.309 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 20.832 1.972 0.541 0.777 1.000 0.875 CA 1.342 17 residues pruned to eliminate duplicates Z: 17 16.440 1.959 0.239 0.854 0.938 0.875 CB 1.334 17 residues pruned to eliminate duplicates Z: 16 26.402 2.052 0.826 0.833 0.933 0.800 CB 1.462 16 residues pruned to eliminate duplicates Z: 16 28.057 2.007 0.785 0.828 1.000 0.800 CB 1.522 16 residues pruned to eliminate duplicates Z: 15 27.494 2.091 0.776 0.847 1.000 0.500 CB 1.469 15 residues pruned to eliminate duplicates Z: 15 26.982 2.105 0.839 0.864 0.929 0.714 CB 1.471 15 residues pruned to eliminate duplicates Z: 16 21.244 2.045 0.652 0.845 0.867 0.733 CB 1.393 16 residues pruned to eliminate duplicates Z: 16 21.914 2.054 0.589 0.862 0.933 0.800 CB 1.363 16 residues pruned to eliminate duplicates Z: 16 26.972 2.030 0.677 0.923 1.000 0.933 CB 1.438 16 residues pruned to eliminate duplicates Z: 15 25.727 2.066 0.706 0.904 1.000 0.643 CB 1.390 15 residues pruned to eliminate duplicates Z: 15 23.922 2.064 0.660 0.885 0.929 0.571 CB 1.450 15 residues pruned to eliminate duplicates Z: 15 28.754 2.075 0.727 0.911 1.000 0.714 CB 1.520 15 residues pruned to eliminate duplicates Z: 16 20.287 1.992 0.545 0.872 0.867 0.867 CB 1.431 16 residues pruned to eliminate duplicates Z: 6 3.239 1.603 -0.117 0.758 0.800 0.400 CB 1.017 Z: 6 4.915 1.545 0.372 0.762 1.000 0.800 CB 0.822 6 residues pruned to eliminate duplicates Z: 6 5.586 1.705 0.510 0.736 0.600 0.600 CB 1.308 12 residues pruned to eliminate duplicates Z: 6 5.110 1.316 0.864 0.485 1.000 0.200 CB 0.945 Z: 6 4.543 1.284 1.217 0.337 0.800 0.600 C 1.066 6 residues pruned to eliminate duplicates Z: 7 8.018 2.012 0.623 0.451 1.000 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 23 18.724 1.938 0.518 0.512 1.000 0.636 CB 1.342 28 residues pruned to eliminate duplicates Z: 11 16.869 2.096 0.479 0.671 0.900 0.700 CA 1.632 11 residues pruned to eliminate duplicates Z: 17 18.619 2.104 0.494 0.538 0.938 0.688 CA 1.522 18 residues pruned to eliminate duplicates Z: 12 20.634 2.062 0.413 0.927 1.000 0.545 CB 1.497 12 residues pruned to eliminate duplicates Z: 13 15.147 1.940 0.386 0.710 0.917 0.583 N 1.465 13 residues pruned to eliminate duplicates Z: 12 18.715 2.054 0.710 0.653 0.909 0.455 CB 1.533 12 residues pruned to eliminate duplicates Z: 11 24.341 2.158 0.747 0.825 0.900 0.400 CB 1.712 11 residues pruned to eliminate duplicates Z: 12 19.587 2.081 0.576 0.819 0.909 0.636 CB 1.502 12 residues pruned to eliminate duplicates Z: 12 22.917 2.000 0.715 0.809 1.000 0.727 CB 1.540 12 residues pruned to eliminate duplicates Z: 12 22.242 2.015 0.733 0.823 0.909 0.545 CB 1.596 12 residues pruned to eliminate duplicates Z: 11 10.986 1.659 0.538 0.721 1.000 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 10 14.327 1.754 0.701 0.809 1.000 0.778 CB 1.223 10 residues pruned to eliminate duplicates Z: 10 14.589 1.776 0.680 0.808 1.000 0.889 CB 1.245 10 residues pruned to eliminate duplicates Z: 12 11.074 1.609 0.664 0.716 1.000 0.727 CB 1.026 12 residues pruned to eliminate duplicates Z: 11 12.323 1.651 0.765 0.726 1.000 0.600 CB 1.091 9 residues pruned to eliminate duplicates Z: 10 14.258 1.566 1.139 0.789 1.000 0.556 CA 1.101 10 residues pruned to eliminate duplicates Z: 11 15.922 1.727 0.896 0.805 1.000 0.600 CB 1.179 11 residues pruned to eliminate duplicates Z: 6 5.717 1.736 0.386 0.447 1.000 0.600 CA 1.122 Z: 6 7.474 1.723 0.490 0.483 1.000 0.600 CB 1.324 Z: 6 2.880 1.569 0.113 0.447 1.000 0.600 CB 0.779 6 residues pruned to eliminate duplicates Z: 10 11.059 2.027 0.362 0.470 1.000 0.556 CB 1.377 11 residues pruned to eliminate duplicates Z: 6 2.970 1.755 0.581 0.148 0.800 0.400 CA 0.923 6 residues pruned to eliminate duplicates Z: 14 18.490 2.031 0.821 0.731 1.000 0.769 CA 1.126 14 residues pruned to eliminate duplicates Z: 17 25.988 2.082 0.963 0.677 1.000 0.625 CA 1.351 17 residues pruned to eliminate duplicates Z: 10 14.957 2.153 0.645 0.844 1.000 0.778 CA 1.048 10 residues pruned to eliminate duplicates Z: 17 18.462 2.073 0.533 0.676 0.938 0.750 CA 1.318 17 residues pruned to eliminate duplicates Z: 17 19.340 1.997 0.946 0.626 0.875 0.562 CA 1.263 16 residues pruned to eliminate duplicates Z: 12 19.524 2.127 0.756 0.885 0.909 0.455 CA 1.252 12 residues pruned to eliminate duplicates Z: 15 23.688 2.176 0.864 0.751 0.929 0.571 CA 1.344 16 residues pruned to eliminate duplicates Z: 11 20.795 2.224 0.624 0.890 1.000 0.600 CA 1.310 11 residues pruned to eliminate duplicates Z: 17 22.031 2.064 0.909 0.718 0.938 0.688 CA 1.224 17 residues pruned to eliminate duplicates Z: 13 19.656 2.006 0.827 0.815 0.917 0.500 CA 1.284 13 residues pruned to eliminate duplicates Z: 17 21.722 2.037 0.696 0.737 1.000 0.500 CA 1.271 17 residues pruned to eliminate duplicates Z: 8 10.683 1.913 0.189 0.675 1.000 0.714 N 1.511 8 residues pruned to eliminate duplicates Z: 8 17.264 2.084 0.763 0.807 0.857 0.571 CB 1.585 8 residues pruned to eliminate duplicates Z: 8 17.654 2.051 0.593 0.773 1.000 0.571 CB 1.603 8 residues pruned to eliminate duplicates Z: 15 17.609 1.942 0.681 0.642 0.857 0.571 CB 1.473 15 residues pruned to eliminate duplicates Z: 17 12.610 1.859 0.590 0.523 0.875 0.562 CB 1.192 17 residues pruned to eliminate duplicates Z: 14 19.301 2.050 0.721 0.659 0.923 0.615 CB 1.418 14 residues pruned to eliminate duplicates Z: 8 18.852 2.068 0.765 0.801 1.000 0.714 CB 1.500 8 residues pruned to eliminate duplicates Z: 9 12.689 2.084 0.660 0.677 0.750 0.625 CB 1.470 9 residues pruned to eliminate duplicates Z: 17 14.032 1.888 0.383 0.584 0.938 0.562 CB 1.322 17 residues pruned to eliminate duplicates Z: 14 13.445 2.032 0.488 0.530 0.923 0.462 CB 1.297 14 residues pruned to eliminate duplicates Z: 6 4.131 1.881 0.213 0.555 0.800 0.200 CA 0.960 6 residues pruned to eliminate duplicates Z: 10 4.579 1.435 0.557 0.451 0.667 0.333 CB 1.078 10 residues pruned to eliminate duplicates Z: 18 12.193 1.892 0.472 0.495 0.824 0.529 CB 1.295 18 residues pruned to eliminate duplicates Z: 47 30.645 2.043 0.542 0.544 0.913 0.652 CB 1.506 48 residues pruned to eliminate duplicates 6 1.051 1.237 0.632 0.330 1.000 0.600 CB 0.280 ? Z: 6 2.281 1.702 0.102 0.469 0.600 0.400 CB 0.935 6 residues pruned to eliminate duplicates Z: 44 28.647 1.955 0.546 0.512 0.953 0.674 CB 1.498 44 residues pruned to eliminate duplicates Z: 44 30.812 2.074 0.492 0.571 0.930 0.791 CB 1.524 44 residues pruned to eliminate duplicates Z: 26 24.894 2.111 0.563 0.490 0.920 0.720 CA 1.656 26 residues pruned to eliminate duplicates Z: 34 29.940 2.104 0.515 0.566 0.970 0.758 CB 1.582 34 residues pruned to eliminate duplicates Z: 43 30.038 2.108 0.415 0.557 0.905 0.690 CB 1.624 43 residues pruned to eliminate duplicates Z: 44 25.570 1.992 0.432 0.479 0.907 0.674 CB 1.540 44 residues pruned to eliminate duplicates Z: 45 32.466 2.085 0.555 0.558 0.932 0.591 CB 1.531 45 residues pruned to eliminate duplicates Z: 44 30.923 2.045 0.501 0.587 0.930 0.674 CB 1.519 44 residues pruned to eliminate duplicates Z: 21 26.284 2.186 0.462 0.696 0.900 0.750 CB 1.708 21 residues pruned to eliminate duplicates Z: 41 25.018 1.944 0.532 0.516 0.900 0.550 CB 1.453 41 residues pruned to eliminate duplicates Z: 37 25.789 2.008 0.499 0.556 0.917 0.639 CB 1.475 37 residues pruned to eliminate duplicates Z: 36 27.913 2.011 0.479 0.586 0.943 0.600 CB 1.549 36 residues pruned to eliminate duplicates Z: 49 31.511 2.020 0.532 0.580 0.938 0.667 CB 1.452 49 residues pruned to eliminate duplicates Z: 38 29.640 2.113 0.485 0.602 0.919 0.757 CB 1.533 38 residues pruned to eliminate duplicates Z: 33 31.291 2.087 0.570 0.586 0.969 0.688 CA 1.604 33 residues pruned to eliminate duplicates Z: 45 31.771 2.066 0.486 0.602 0.932 0.818 CB 1.519 45 residues pruned to eliminate duplicates Z: 36 28.351 2.009 0.491 0.577 0.943 0.714 CB 1.577 36 residues pruned to eliminate duplicates Z: 36 24.604 2.036 0.361 0.544 0.914 0.571 CB 1.573 36 residues pruned to eliminate duplicates Z: 35 28.883 2.046 0.514 0.583 0.941 0.706 CB 1.570 35 residues pruned to eliminate duplicates Z: 26 29.466 2.084 0.517 0.634 0.960 0.840 CB 1.712 26 residues pruned to eliminate duplicates Z: 47 27.828 1.969 0.507 0.517 0.891 0.630 CB 1.525 47 residues pruned to eliminate duplicates Z: 11 4.643 1.683 0.003 0.293 0.800 0.400 CB 1.372 11 residues pruned to eliminate duplicates Z: 45 31.688 2.046 0.555 0.589 0.886 0.750 CB 1.555 45 residues pruned to eliminate duplicates Z: 18 16.312 1.975 0.503 0.619 0.882 0.647 CB 1.350 18 residues pruned to eliminate duplicates Z: 46 33.756 2.038 0.507 0.613 0.933 0.756 CB 1.577 46 residues pruned to eliminate duplicates Z: 33 17.472 1.884 0.288 0.463 0.844 0.594 CB 1.566 33 residues pruned to eliminate duplicates Z: 48 31.225 2.013 0.531 0.587 0.915 0.638 CB 1.487 47 residues pruned to eliminate duplicates Z: 10 14.017 2.091 0.024 0.899 1.000 0.778 CA 1.560 10 residues pruned to eliminate duplicates Z: 46 29.798 2.040 0.421 0.578 0.911 0.733 CB 1.561 46 residues pruned to eliminate duplicates Z: 46 29.410 2.050 0.509 0.546 0.933 0.667 CB 1.451 46 residues pruned to eliminate duplicates Z: 11 21.524 2.067 0.637 0.793 1.000 0.700 CB 1.556 11 residues pruned to eliminate duplicates Z: 10 17.510 2.122 0.610 0.844 1.000 0.778 CB 1.271 10 residues pruned to eliminate duplicates Z: 17 18.086 1.871 0.518 0.715 0.938 0.688 CB 1.398 17 residues pruned to eliminate duplicates Z: 11 21.815 2.063 0.743 0.823 1.000 0.800 CB 1.450 11 residues pruned to eliminate duplicates Z: 9 7.097 1.721 0.327 0.542 0.875 0.625 N 1.205 9 residues pruned to eliminate duplicates Z: 8 9.112 1.796 0.227 0.571 1.000 0.857 N 1.459 8 residues pruned to eliminate duplicates Z: 15 7.380 1.789 0.554 0.233 0.714 0.357 CB 1.354 15 residues pruned to eliminate duplicates Z: 16 8.697 1.777 0.433 0.435 0.800 0.600 CB 1.178 16 residues pruned to eliminate duplicates Z: 7 7.812 1.813 0.660 0.459 0.833 0.667 CB 1.325 7 residues pruned to eliminate duplicates Z: 9 8.473 1.610 0.645 0.491 0.875 0.625 CB 1.305 20 residues pruned to eliminate duplicates Z: 11 14.873 1.822 0.603 0.875 0.900 0.700 CA 1.301 11 residues pruned to eliminate duplicates Z: 11 16.049 1.765 0.679 0.860 1.000 0.600 CA 1.259 11 residues pruned to eliminate duplicates Z: 12 12.741 1.851 0.517 0.747 0.818 0.636 CA 1.342 11 residues pruned to eliminate duplicates Z: 11 16.506 1.747 0.806 0.882 1.000 0.600 CA 1.197 11 residues pruned to eliminate duplicates Z: 11 18.965 1.880 0.775 0.806 1.000 0.500 CB 1.376 12 residues pruned to eliminate duplicates Z: 11 17.124 1.827 0.640 0.852 1.000 0.600 CA 1.336 11 residues pruned to eliminate duplicates Z: 10 14.210 1.940 0.409 0.820 0.889 0.667 CA 1.477 10 residues pruned to eliminate duplicates Z: 11 10.960 1.809 0.788 0.656 0.800 0.500 CB 1.159 11 residues pruned to eliminate duplicates Z: 13 7.473 1.633 0.785 0.513 0.833 0.500 CB 0.877 10 residues pruned to eliminate duplicates Z: 7 5.618 1.506 0.408 0.423 1.000 0.333 CA 1.172 Z: 6 6.431 1.412 0.992 0.397 1.000 0.600 N 1.139 Z: 10 22.116 2.171 0.904 0.875 1.000 0.667 CA 1.297 10 residues pruned to eliminate duplicates Z: 12 16.826 2.060 0.891 0.755 0.818 0.455 CB 1.268 12 residues pruned to eliminate duplicates Z: 11 20.463 2.122 0.915 0.801 1.000 0.500 CA 1.224 11 residues pruned to eliminate duplicates Z: 15 13.610 1.853 0.721 0.610 0.786 0.429 CA 1.308 15 residues pruned to eliminate duplicates Z: 32 28.490 2.032 0.625 0.705 0.903 0.710 CA 1.424 32 residues pruned to eliminate duplicates Z: 11 22.587 2.093 0.978 0.916 1.000 0.600 CA 1.218 11 residues pruned to eliminate duplicates Z: 11 16.882 2.109 1.096 0.787 0.800 0.400 CA 1.173 11 residues pruned to eliminate duplicates Z: 11 18.395 2.119 0.811 0.791 0.900 0.600 CA 1.305 11 residues pruned to eliminate duplicates Z: 31 28.316 2.024 0.673 0.654 0.933 0.633 CA 1.418 31 residues pruned to eliminate duplicates Z: 12 19.014 2.006 0.978 0.862 0.909 0.545 CA 1.167 12 residues pruned to eliminate duplicates Z: 32 29.934 2.014 0.779 0.674 0.935 0.645 CA 1.367 32 residues pruned to eliminate duplicates Z: 19 25.580 2.045 0.545 0.701 0.944 0.667 CA 1.683 19 residues pruned to eliminate duplicates Z: 14 20.325 2.157 0.529 0.619 0.923 0.692 CA 1.654 14 residues pruned to eliminate duplicates Z: 15 14.293 2.128 0.254 0.622 0.929 0.714 CA 1.374 15 residues pruned to eliminate duplicates Z: 19 23.680 2.025 0.349 0.689 1.000 0.778 CB 1.718 19 residues pruned to eliminate duplicates Z: 20 27.921 2.050 0.542 0.713 1.000 0.737 CB 1.671 20 residues pruned to eliminate duplicates Z: 20 29.640 2.055 0.646 0.678 1.000 0.789 CA 1.707 20 residues pruned to eliminate duplicates Z: 22 28.519 2.019 0.657 0.676 1.000 0.714 CA 1.583 22 residues pruned to eliminate duplicates Z: 22 19.824 1.958 0.504 0.627 0.952 0.714 CA 1.368 22 residues pruned to eliminate duplicates Z: 20 26.980 2.068 0.483 0.674 1.000 0.737 CA 1.719 20 residues pruned to eliminate duplicates Z: 18 31.221 2.158 0.894 0.694 0.882 0.765 CB 1.758 17 residues pruned to eliminate duplicates Z: 14 31.829 2.046 0.994 0.882 1.000 0.692 CA 1.566 15 residues pruned to eliminate duplicates Z: 14 31.192 2.047 0.819 0.894 1.000 0.692 N 1.667 14 residues pruned to eliminate duplicates Z: 21 29.175 2.047 0.825 0.648 0.950 0.750 CB 1.601 21 residues pruned to eliminate duplicates Z: 7 3.399 1.599 0.991 0.214 0.667 0.167 CB 0.916 3 residues pruned to eliminate duplicates Z: 14 29.704 2.058 0.787 0.857 1.000 0.615 CA 1.651 18 residues pruned to eliminate duplicates Z: 16 29.594 1.960 0.999 0.753 1.000 0.400 CA 1.556 16 residues pruned to eliminate duplicates Z: 20 26.920 2.080 0.465 0.712 1.000 0.842 CB 1.672 20 residues pruned to eliminate duplicates Z: 7 2.874 1.449 0.731 0.264 0.667 0.167 N 0.919 Z: 7 6.645 1.494 0.667 0.472 1.000 0.833 CB 1.120 Z: 10 12.047 2.096 0.043 0.824 1.000 0.889 CA 1.387 10 residues pruned to eliminate duplicates Z: 22 19.929 1.938 0.343 0.694 0.952 0.905 CB 1.470 25 residues pruned to eliminate duplicates Z: 10 18.112 2.155 0.365 0.795 1.000 0.667 CA 1.585 12 residues pruned to eliminate duplicates Z: 9 17.244 2.188 0.212 0.879 1.000 1.000 CA 1.667 9 residues pruned to eliminate duplicates Z: 25 14.352 1.823 0.264 0.514 0.917 0.625 CB 1.368 25 residues pruned to eliminate duplicates Z: 20 19.619 2.055 0.428 0.605 0.842 0.632 CB 1.648 20 residues pruned to eliminate duplicates Z: 11 16.152 2.077 0.398 0.781 0.800 0.700 CB 1.717 9 residues pruned to eliminate duplicates Z: 9 16.120 2.145 0.368 0.868 1.000 0.875 CB 1.420 9 residues pruned to eliminate duplicates Z: 12 16.544 2.120 0.333 0.705 0.909 0.545 N 1.611 12 residues pruned to eliminate duplicates Z: 28 15.121 1.838 0.302 0.504 0.926 0.630 CB 1.307 25 residues pruned to eliminate duplicates Z: 11 19.498 2.177 0.304 0.768 1.000 0.700 CB 1.713 11 residues pruned to eliminate duplicates Z: 6 3.149 1.564 0.209 0.317 1.000 0.200 CA 0.912 6 residues pruned to eliminate duplicates Z: 27 38.960 2.184 0.825 0.693 1.000 0.538 CB 1.606 27 residues pruned to eliminate duplicates Z: 43 37.322 2.074 0.695 0.659 0.952 0.643 CA 1.484 49 residues pruned to eliminate duplicates Z: 19 33.946 2.184 0.847 0.800 1.000 0.556 CA 1.526 19 residues pruned to eliminate duplicates Z: 20 31.253 2.196 0.828 0.687 0.947 0.579 CA 1.589 20 residues pruned to eliminate duplicates Z: 37 38.572 2.129 0.850 0.628 1.000 0.667 CA 1.447 38 residues pruned to eliminate duplicates Z: 16 35.718 2.290 0.887 0.917 1.000 0.733 CA 1.506 16 residues pruned to eliminate duplicates Z: 43 32.917 2.082 0.655 0.605 0.929 0.619 CA 1.437 43 residues pruned to eliminate duplicates Z: 43 36.572 2.048 0.766 0.572 1.000 0.619 CA 1.455 43 residues pruned to eliminate duplicates Z: 42 36.666 2.065 0.807 0.594 0.976 0.585 CB 1.437 42 residues pruned to eliminate duplicates Z: 29 33.172 2.133 0.841 0.569 0.964 0.536 CB 1.549 29 residues pruned to eliminate duplicates Z: 30 34.864 2.159 0.847 0.652 0.931 0.517 CB 1.514 30 residues pruned to eliminate duplicates Z: 26 37.276 2.262 0.904 0.661 0.920 0.400 CB 1.621 26 residues pruned to eliminate duplicates Z: 29 32.981 2.123 0.711 0.665 0.964 0.464 CB 1.528 29 residues pruned to eliminate duplicates Z: 26 40.355 2.276 0.809 0.711 1.000 0.520 CB 1.619 26 residues pruned to eliminate duplicates Z: 43 32.350 2.006 0.780 0.537 0.905 0.452 CB 1.491 43 residues pruned to eliminate duplicates Z: 29 39.900 2.168 0.897 0.679 1.000 0.750 CB 1.555 29 residues pruned to eliminate duplicates Z: 7 3.620 1.488 0.683 0.361 1.000 0.500 CA 0.685 7 residues pruned to eliminate duplicates Z: 42 37.852 2.106 0.744 0.619 0.951 0.610 CB 1.512 42 residues pruned to eliminate duplicates Z: 44 38.711 2.052 0.759 0.602 0.977 0.465 CA 1.519 44 residues pruned to eliminate duplicates Z: 19 31.193 2.089 1.088 0.745 0.944 0.500 CA 1.435 19 residues pruned to eliminate duplicates Z: 38 34.420 2.070 0.691 0.619 0.946 0.541 CB 1.528 38 residues pruned to eliminate duplicates Z: 41 30.662 2.076 0.658 0.526 0.900 0.550 CA 1.525 41 residues pruned to eliminate duplicates Z: 6 2.868 1.660 0.282 0.276 0.600 0.400 N 1.294 6 residues pruned to eliminate duplicates Z: 17 13.064 1.793 0.432 0.575 0.938 0.625 CA 1.262 14 residues pruned to eliminate duplicates Z: 9 16.158 1.774 0.990 0.878 1.000 0.750 CA 1.173 9 residues pruned to eliminate duplicates Z: 8 16.317 1.944 0.766 0.874 1.000 0.714 CA 1.307 8 residues pruned to eliminate duplicates Z: 46 39.440 2.047 0.856 0.661 0.911 0.533 CA 1.462 46 residues pruned to eliminate duplicates Z: 16 14.074 1.881 0.315 0.629 1.000 0.467 CA 1.301 16 residues pruned to eliminate duplicates Z: 45 37.777 2.089 0.685 0.642 0.955 0.545 CA 1.484 45 residues pruned to eliminate duplicates Z: 50 32.293 1.971 0.691 0.570 0.939 0.490 CA 1.379 50 residues pruned to eliminate duplicates Z: 45 35.432 2.069 0.740 0.610 0.932 0.591 CA 1.435 45 residues pruned to eliminate duplicates Z: 47 36.257 2.005 0.664 0.654 0.957 0.522 CA 1.452 47 residues pruned to eliminate duplicates Z: 14 28.314 2.179 0.678 0.727 1.000 0.846 CB 1.751 14 residues pruned to eliminate duplicates Z: 6 4.194 1.583 0.543 0.394 0.800 0.800 CB 1.073 6 residues pruned to eliminate duplicates Z: 14 30.078 2.211 0.758 0.715 1.000 0.769 CB 1.767 14 residues pruned to eliminate duplicates Z: 15 28.758 2.169 0.752 0.685 1.000 0.857 CB 1.707 15 residues pruned to eliminate duplicates Z: 16 28.583 2.097 0.863 0.654 1.000 0.667 CB 1.637 16 residues pruned to eliminate duplicates Z: 6 7.260 1.723 1.047 0.374 0.800 0.600 N 1.316 6 residues pruned to eliminate duplicates Z: 14 30.103 2.191 0.831 0.734 1.000 0.769 CB 1.686 14 residues pruned to eliminate duplicates Z: 13 26.671 2.227 0.798 0.695 0.917 0.750 CB 1.755 13 residues pruned to eliminate duplicates Z: 14 28.786 2.170 0.755 0.745 1.000 0.846 CB 1.685 14 residues pruned to eliminate duplicates Z: 15 27.516 2.202 0.721 0.629 1.000 0.643 CB 1.720 14 residues pruned to eliminate duplicates Z: 6 8.028 1.868 0.469 0.640 1.000 0.400 CA 1.147 6 residues pruned to eliminate duplicates Z: 15 18.984 1.989 0.622 0.642 1.000 0.643 CA 1.377 15 residues pruned to eliminate duplicates Z: 15 20.099 1.994 0.551 0.654 1.000 0.714 CA 1.505 15 residues pruned to eliminate duplicates Z: 6 10.759 1.877 0.625 0.729 1.000 0.400 CA 1.283 7 residues pruned to eliminate duplicates Z: 8 9.161 1.881 0.521 0.541 1.000 0.571 CA 1.163 8 residues pruned to eliminate duplicates Z: 23 25.713 2.034 0.790 0.551 0.909 0.636 CA 1.575 23 residues pruned to eliminate duplicates Z: 15 16.888 2.036 0.487 0.585 0.929 0.571 CA 1.480 15 residues pruned to eliminate duplicates Z: 19 14.509 1.841 0.619 0.531 0.944 0.611 CA 1.178 19 residues pruned to eliminate duplicates Z: 23 23.202 2.048 0.623 0.590 1.000 0.591 CA 1.365 23 residues pruned to eliminate duplicates Z: 15 19.750 2.072 0.579 0.624 1.000 0.714 CB 1.436 15 residues pruned to eliminate duplicates Z: 22 26.655 2.102 0.762 0.611 1.000 0.619 CA 1.414 21 residues pruned to eliminate duplicates Z: 6 6.302 1.844 0.426 0.412 1.000 0.600 CA 1.176 6 residues pruned to eliminate duplicates Z: 15 18.450 2.009 0.784 0.656 1.000 0.643 CB 1.191 15 residues pruned to eliminate duplicates Z: 22 17.340 1.874 0.818 0.468 0.905 0.524 CB 1.269 22 residues pruned to eliminate duplicates 339 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 10 E: 6 F: 15 G: 6 H: 17 I: 11 J: 16 K: 8 L: 59 M: 23 N: 11 O: 28 P: 26 Q: 45 R: 15 S: 22 CC for partial structure against native data = 31.60 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.472, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2424 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 498 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 34.854 2.193 0.920 0.906 1.000 0.812 CB 1.472 B: 17 40.186 2.174 1.372 0.905 1.000 0.750 CA 1.387 17 residues pruned to eliminate duplicates C: 16 14.906 1.990 0.361 0.442 1.000 0.467 CB 1.509 D: 9 21.552 2.128 0.512 0.907 1.000 0.875 N 1.684 E: 9 16.043 2.087 0.277 0.859 1.000 0.875 CB 1.567 F: 17 38.664 2.223 1.111 0.929 1.000 0.875 CA 1.442 17 residues pruned to eliminate duplicates G: 15 21.814 1.899 0.588 0.871 1.000 0.786 CA 1.410 H: 12 14.031 1.962 0.148 0.827 1.000 0.636 CB 1.415 I: 19 12.675 1.798 0.491 0.427 0.889 0.667 CB 1.352 J: 12 15.611 2.006 0.337 0.853 0.909 0.727 CB 1.427 9 residues pruned to eliminate duplicates K: 9 14.419 2.152 0.113 0.888 1.000 1.000 CB 1.533 L: 24 21.644 2.028 0.360 0.573 0.913 0.696 CB 1.670 12 residues pruned to eliminate duplicates M: 11 15.413 2.047 0.375 0.822 0.900 0.700 CA 1.456 11 residues pruned to eliminate duplicates N: 12 18.048 1.960 0.506 0.898 0.909 0.727 CB 1.450 9 residues pruned to eliminate duplicates O: 11 11.926 2.015 0.151 0.854 0.900 0.700 CA 1.334 9 residues pruned to eliminate duplicates P: 14 17.437 1.979 0.257 0.887 1.000 0.846 CA 1.402 14 residues pruned to eliminate duplicates Q: 32 27.368 2.106 0.522 0.547 0.935 0.774 CB 1.566 21 residues pruned to eliminate duplicates R: 15 16.919 1.909 0.290 0.885 1.000 0.857 CA 1.326 15 residues pruned to eliminate duplicates S: 15 24.641 2.114 0.746 0.653 0.929 0.571 CB 1.667 16 residues pruned to eliminate duplicates T: 16 9.034 1.733 0.274 0.391 0.867 0.467 CA 1.369 U: 21 26.731 2.112 0.497 0.693 0.950 0.800 CB 1.669 21 residues pruned to eliminate duplicates V: 11 12.721 2.085 0.024 0.769 1.000 0.800 CB 1.485 11 residues pruned to eliminate duplicates W: 10 17.938 2.208 0.539 0.884 1.000 0.778 CA 1.272 X: 15 21.587 2.125 0.639 0.601 0.929 0.714 CB 1.620 15 residues pruned to eliminate duplicates Y: 15 24.361 2.183 0.609 0.564 1.000 0.643 CB 1.742 16 residues pruned to eliminate duplicates Z: 10 21.776 2.191 0.424 0.876 1.000 0.778 CB 1.690 11 residues pruned to eliminate duplicates Z: 15 24.389 2.149 0.708 0.619 1.000 0.643 CB 1.587 14 residues pruned to eliminate duplicates Z: 10 17.753 2.211 0.438 0.890 0.889 0.667 CB 1.506 10 residues pruned to eliminate duplicates Z: 53 42.052 2.082 0.643 0.611 0.962 0.712 CB 1.596 52 residues pruned to eliminate duplicates Z: 16 29.549 2.168 0.875 0.878 0.933 0.600 CB 1.459 16 residues pruned to eliminate duplicates Z: 17 36.274 2.202 1.006 0.895 1.000 0.688 CA 1.471 17 residues pruned to eliminate duplicates Z: 14 23.157 2.129 0.597 0.878 1.000 0.769 CA 1.370 Z: 15 28.381 2.169 0.811 0.628 1.000 0.571 CB 1.712 15 residues pruned to eliminate duplicates Z: 17 18.000 1.956 0.624 0.527 0.938 0.625 CB 1.472 17 residues pruned to eliminate duplicates Z: 14 21.199 1.954 0.611 0.865 1.000 0.615 CA 1.368 14 residues pruned to eliminate duplicates Z: 10 15.507 2.156 0.217 0.890 1.000 0.889 CB 1.418 10 residues pruned to eliminate duplicates Z: 17 33.991 2.216 0.942 0.889 1.000 0.625 CA 1.422 17 residues pruned to eliminate duplicates Z: 14 20.627 2.038 0.310 0.871 1.000 0.846 CA 1.563 14 residues pruned to eliminate duplicates Z: 12 20.476 2.054 0.549 0.909 1.000 0.636 CB 1.376 12 residues pruned to eliminate duplicates Z: 10 15.451 2.187 0.238 0.856 0.889 0.889 CB 1.578 10 residues pruned to eliminate duplicates Z: 14 6.538 1.616 0.484 0.270 0.846 0.462 CB 1.160 Z: 6 4.563 1.627 1.015 0.299 0.800 0.600 N 0.974 Z: 14 26.869 2.010 0.740 0.856 1.000 0.846 CA 1.572 15 residues pruned to eliminate duplicates Z: 15 24.998 2.196 0.643 0.606 1.000 0.714 CB 1.675 15 residues pruned to eliminate duplicates Z: 15 22.150 2.080 0.485 0.889 0.929 0.714 CA 1.486 15 residues pruned to eliminate duplicates Z: 11 18.943 2.082 0.716 0.900 0.900 0.400 CB 1.331 11 residues pruned to eliminate duplicates Z: 15 23.704 2.049 0.580 0.896 0.929 0.786 CA 1.510 15 residues pruned to eliminate duplicates Z: 13 27.966 2.141 0.722 0.923 0.917 0.500 CB 1.679 13 residues pruned to eliminate duplicates Z: 16 36.686 2.236 0.891 0.887 1.000 0.733 CA 1.615 16 residues pruned to eliminate duplicates Z: 10 15.938 2.146 0.324 0.869 1.000 0.778 CA 1.366 9 residues pruned to eliminate duplicates Z: 12 23.180 2.062 0.774 0.891 1.000 0.909 CA 1.374 Z: 13 28.846 2.101 0.710 0.860 1.000 0.667 N 1.704 13 residues pruned to eliminate duplicates Z: 16 41.600 2.251 1.115 0.938 1.000 0.800 CA 1.569 16 residues pruned to eliminate duplicates Z: 14 26.876 2.122 0.689 0.898 1.000 0.692 CA 1.488 14 residues pruned to eliminate duplicates Z: 32 25.668 2.053 0.537 0.523 0.903 0.742 CB 1.582 32 residues pruned to eliminate duplicates Z: 14 17.095 1.967 0.630 0.502 0.923 0.538 CB 1.599 13 residues pruned to eliminate duplicates Z: 8 13.255 1.918 0.697 0.409 1.000 0.857 CA 1.692 Z: 16 37.579 2.277 0.885 0.919 1.000 1.000 CA 1.593 16 residues pruned to eliminate duplicates Z: 8 4.232 1.734 0.110 0.483 0.857 0.429 CB 0.986 Z: 6 7.780 1.995 0.071 0.698 1.000 0.600 CB 1.358 Z: 12 22.241 1.994 0.565 0.920 1.000 1.000 CB 1.513 12 residues pruned to eliminate duplicates Z: 11 19.488 2.087 0.670 0.900 1.000 1.000 CA 1.263 11 residues pruned to eliminate duplicates Z: 12 21.850 2.014 0.567 0.883 1.000 0.727 CB 1.510 12 residues pruned to eliminate duplicates Z: 8 10.696 1.892 0.489 0.577 1.000 0.714 CB 1.333 Z: 10 16.997 2.060 0.590 0.898 1.000 1.000 CA 1.237 10 residues pruned to eliminate duplicates Z: 11 15.654 1.931 0.506 0.837 0.900 0.700 CA 1.415 11 residues pruned to eliminate duplicates Z: 11 19.880 2.083 0.310 0.900 1.000 0.900 CB 1.646 11 residues pruned to eliminate duplicates Z: 12 18.177 2.035 0.651 0.847 1.000 0.636 CA 1.211 12 residues pruned to eliminate duplicates Z: 12 18.954 2.067 0.696 0.916 0.909 0.545 CA 1.266 12 residues pruned to eliminate duplicates Z: 9 20.315 2.057 0.879 0.805 1.000 0.875 CB 1.425 10 residues pruned to eliminate duplicates Z: 48 27.954 1.989 0.527 0.555 0.851 0.574 CB 1.496 48 residues pruned to eliminate duplicates Z: 11 18.119 2.049 0.518 0.924 1.000 1.000 CB 1.294 11 residues pruned to eliminate duplicates Z: 9 8.671 1.725 0.464 0.866 0.875 0.750 CB 1.016 Z: 11 22.144 2.119 0.797 0.937 1.000 1.000 CA 1.280 11 residues pruned to eliminate duplicates Z: 16 37.601 2.213 1.156 0.897 0.933 0.667 CA 1.560 16 residues pruned to eliminate duplicates Z: 7 12.060 1.954 0.584 0.788 1.000 0.667 CB 1.235 14 residues pruned to eliminate duplicates Z: 11 21.802 2.106 0.734 0.911 1.000 1.000 CB 1.339 11 residues pruned to eliminate duplicates Z: 17 29.803 2.171 0.848 0.895 1.000 0.750 CA 1.331 17 residues pruned to eliminate duplicates Z: 16 30.139 2.239 0.737 0.873 1.000 0.867 CA 1.458 16 residues pruned to eliminate duplicates Z: 16 17.816 2.212 0.098 0.895 1.000 0.933 CA 1.357 16 residues pruned to eliminate duplicates Z: 11 17.646 2.130 0.466 0.932 1.000 0.900 CA 1.248 11 residues pruned to eliminate duplicates Z: 15 19.459 2.091 0.492 0.853 0.929 0.929 CA 1.327 15 residues pruned to eliminate duplicates Z: 11 17.317 2.129 0.367 0.903 0.900 0.900 CA 1.491 11 residues pruned to eliminate duplicates Z: 8 3.707 2.012 0.026 0.643 0.857 0.714 CB 0.693 Z: 17 34.232 2.182 0.916 0.895 1.000 0.625 CA 1.468 17 residues pruned to eliminate duplicates Z: 7 4.351 1.648 0.450 0.624 1.000 0.500 CB 0.661 Z: 24 20.464 2.075 0.423 0.422 0.957 0.783 CB 1.638 24 residues pruned to eliminate duplicates Z: 15 20.811 2.111 0.352 0.922 1.000 1.000 CA 1.370 15 residues pruned to eliminate duplicates Z: 9 17.676 1.902 0.672 0.854 1.000 0.750 CB 1.452 Z: 13 18.808 1.923 1.013 0.929 0.917 0.583 CB 1.071 12 residues pruned to eliminate duplicates Z: 9 7.106 1.868 0.109 0.594 0.875 0.750 CB 1.267 11 residues pruned to eliminate duplicates Z: 12 14.618 1.955 0.555 0.643 1.000 0.818 CB 1.269 6 residues pruned to eliminate duplicates Z: 15 20.358 2.069 0.517 0.905 0.929 0.929 CA 1.328 15 residues pruned to eliminate duplicates Z: 15 10.651 1.997 0.232 0.379 0.857 0.786 CB 1.534 8 residues pruned to eliminate duplicates Z: 12 18.053 2.065 0.300 0.891 1.000 0.818 CA 1.458 12 residues pruned to eliminate duplicates Z: 14 23.053 2.022 0.594 0.874 1.000 1.000 CA 1.444 15 residues pruned to eliminate duplicates Z: 10 17.427 2.205 0.477 0.841 0.889 0.444 CB 1.496 10 residues pruned to eliminate duplicates Z: 14 30.701 2.030 0.911 0.877 1.000 0.846 CA 1.594 13 residues pruned to eliminate duplicates Z: 23 21.985 2.025 0.493 0.616 0.955 0.864 CA 1.455 14 residues pruned to eliminate duplicates Z: 15 15.837 2.068 0.154 0.908 1.000 0.929 CA 1.259 15 residues pruned to eliminate duplicates Z: 16 37.194 2.196 1.059 0.874 1.000 0.400 CA 1.546 16 residues pruned to eliminate duplicates Z: 12 13.191 2.032 0.607 0.529 0.818 0.636 CA 1.447 12 residues pruned to eliminate duplicates Z: 15 25.268 2.040 0.758 0.860 1.000 0.786 CA 1.384 14 residues pruned to eliminate duplicates Z: 11 25.131 2.085 0.847 0.821 1.000 0.700 CB 1.562 12 residues pruned to eliminate duplicates Z: 7 4.182 1.837 -0.140 0.700 1.000 1.000 CB 0.901 4 residues pruned to eliminate duplicates Z: 16 41.605 2.224 1.201 0.898 1.000 0.667 CA 1.569 16 residues pruned to eliminate duplicates Z: 13 22.158 2.056 0.887 0.901 0.917 0.333 CA 1.284 13 residues pruned to eliminate duplicates Z: 15 24.876 2.053 0.646 0.896 1.000 0.786 CA 1.410 15 residues pruned to eliminate duplicates Z: 8 18.386 2.034 0.752 0.826 1.000 0.571 CB 1.470 8 residues pruned to eliminate duplicates Z: 11 14.545 1.915 0.616 0.861 0.800 0.700 CA 1.365 11 residues pruned to eliminate duplicates Z: 10 12.899 1.695 0.697 0.852 1.000 0.889 CA 1.106 9 residues pruned to eliminate duplicates Z: 10 19.851 2.133 0.615 0.833 1.000 0.778 CA 1.441 10 residues pruned to eliminate duplicates Z: 6 7.305 1.867 0.503 0.531 0.800 0.600 CB 1.412 6 residues pruned to eliminate duplicates Z: 45 36.659 2.066 0.739 0.578 0.955 0.659 CA 1.494 45 residues pruned to eliminate duplicates Z: 11 20.437 2.087 0.639 0.830 0.900 0.700 CA 1.578 11 residues pruned to eliminate duplicates Z: 8 10.888 1.863 0.821 0.804 0.857 0.571 CB 1.086 Z: 22 22.469 2.102 0.490 0.564 1.000 0.667 CA 1.471 28 residues pruned to eliminate duplicates Z: 13 27.486 2.042 0.887 0.873 1.000 0.750 CB 1.500 13 residues pruned to eliminate duplicates Z: 10 6.132 1.605 0.474 0.480 0.667 0.556 N 1.322 10 residues pruned to eliminate duplicates Z: 17 28.624 2.195 0.719 0.886 0.938 0.938 CA 1.461 17 residues pruned to eliminate duplicates Z: 11 23.756 1.937 0.966 0.886 1.000 0.400 N 1.423 11 residues pruned to eliminate duplicates Z: 10 9.152 1.613 0.600 0.657 1.000 0.889 CB 1.022 Z: 8 9.990 1.665 0.402 0.875 1.000 0.714 CA 1.176 8 residues pruned to eliminate duplicates Z: 9 7.724 1.853 0.229 0.496 0.875 0.625 CB 1.375 8 residues pruned to eliminate duplicates Z: 11 7.227 1.802 0.391 0.325 0.800 0.300 CB 1.381 9 residues pruned to eliminate duplicates Z: 10 19.857 2.123 0.500 0.851 1.000 0.667 CA 1.538 10 residues pruned to eliminate duplicates Z: 8 6.411 1.783 0.625 0.450 0.714 0.286 CB 1.233 Z: 10 17.652 1.889 0.498 0.889 1.000 0.667 CA 1.497 Z: 44 31.861 2.018 0.697 0.618 0.884 0.721 CA 1.436 43 residues pruned to eliminate duplicates Z: 10 13.581 2.056 0.576 0.848 0.889 0.778 CA 1.166 10 residues pruned to eliminate duplicates Z: 11 15.455 1.730 0.620 0.829 1.000 0.700 CB 1.313 11 residues pruned to eliminate duplicates Z: 9 14.967 1.603 1.171 0.836 1.000 0.500 CB 1.138 8 residues pruned to eliminate duplicates Z: 10 3.833 1.563 0.149 0.373 0.889 0.556 CB 0.916 Z: 10 15.358 1.891 0.346 0.826 1.000 0.778 CA 1.517 10 residues pruned to eliminate duplicates Z: 9 12.415 1.795 0.988 0.830 0.750 0.500 CA 1.234 8 residues pruned to eliminate duplicates Z: 8 6.703 1.806 0.113 0.573 0.857 0.714 N 1.370 8 residues pruned to eliminate duplicates Z: 9 24.386 2.192 0.906 0.869 1.000 0.500 CB 1.507 9 residues pruned to eliminate duplicates Z: 53 28.498 1.966 0.458 0.509 0.923 0.577 CB 1.481 51 residues pruned to eliminate duplicates Z: 6 5.338 1.913 -0.048 0.656 1.000 0.800 CB 1.134 Z: 8 3.985 1.689 0.193 0.518 1.000 0.571 CB 0.734 7 residues pruned to eliminate duplicates Z: 11 6.953 1.515 0.674 0.629 1.000 0.600 CB 0.768 11 residues pruned to eliminate duplicates Z: 15 12.043 1.894 0.368 0.488 0.857 0.714 CB 1.466 15 residues pruned to eliminate duplicates Z: 8 2.831 1.456 0.175 0.274 1.000 0.286 CB 0.808 Z: 10 19.441 2.131 0.583 0.869 1.000 0.778 CA 1.403 10 residues pruned to eliminate duplicates Z: 11 7.131 1.630 0.891 0.516 0.900 0.700 CB 0.800 11 residues pruned to eliminate duplicates Z: 8 3.206 1.740 0.038 0.308 1.000 0.429 CB 0.831 Z: 13 18.882 1.938 0.465 0.912 1.000 0.833 CB 1.360 13 residues pruned to eliminate duplicates Z: 11 12.917 1.784 0.283 0.880 1.000 0.900 CA 1.293 11 residues pruned to eliminate duplicates Z: 13 13.196 2.024 0.340 0.864 0.917 0.833 CA 1.123 12 residues pruned to eliminate duplicates Z: 6 2.752 1.878 -0.172 0.526 1.000 0.400 CB 0.772 Z: 6 4.940 1.700 0.208 0.604 0.800 0.800 CB 1.218 Z: 9 4.078 1.464 0.235 0.466 0.875 0.625 N 0.944 9 residues pruned to eliminate duplicates Z: 11 21.255 2.109 0.634 0.880 1.000 0.700 CB 1.413 11 residues pruned to eliminate duplicates Z: 15 25.305 2.063 0.748 0.897 0.929 0.571 CA 1.446 15 residues pruned to eliminate duplicates Z: 16 34.371 2.097 1.270 0.916 1.000 0.333 CB 1.316 16 residues pruned to eliminate duplicates Z: 29 29.584 2.139 0.617 0.627 0.893 0.821 CA 1.606 29 residues pruned to eliminate duplicates Z: 35 26.796 2.002 0.442 0.538 0.971 0.765 CB 1.580 35 residues pruned to eliminate duplicates Z: 15 24.655 2.081 0.708 0.849 0.929 0.571 CB 1.480 15 residues pruned to eliminate duplicates Z: 8 9.478 1.853 0.177 0.658 1.000 0.571 CB 1.419 6 residues pruned to eliminate duplicates Z: 23 15.285 1.863 0.729 0.429 0.818 0.727 CB 1.331 28 residues pruned to eliminate duplicates Z: 8 9.220 2.091 -0.183 0.857 1.000 1.000 CB 1.502 8 residues pruned to eliminate duplicates Z: 20 14.263 1.732 0.612 0.516 0.895 0.579 CB 1.290 15 residues pruned to eliminate duplicates Z: 11 14.654 1.760 0.569 0.845 0.900 0.700 CA 1.386 10 residues pruned to eliminate duplicates Z: 9 7.608 1.612 0.761 0.504 0.875 0.625 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 3.417 1.470 -0.003 0.807 1.000 0.800 CB 0.798 Z: 11 18.083 2.101 0.478 0.903 1.000 0.900 CA 1.312 11 residues pruned to eliminate duplicates Z: 8 8.019 1.908 0.351 0.640 1.000 0.714 CB 1.031 7 residues pruned to eliminate duplicates 9 1.656 1.327 0.143 0.174 0.625 0.125 CB 0.916 ? Z: 7 5.823 1.841 -0.045 0.716 0.833 0.833 CB 1.334 7 residues pruned to eliminate duplicates Z: 6 3.575 1.650 0.205 0.525 1.000 0.600 CB 0.784 5 residues pruned to eliminate duplicates Z: 17 16.561 2.020 0.536 0.435 0.875 0.750 N 1.630 17 residues pruned to eliminate duplicates Z: 9 17.054 1.833 0.775 0.842 1.000 0.625 N 1.381 8 residues pruned to eliminate duplicates Z: 6 10.333 2.082 0.146 0.767 1.000 0.800 CA 1.528 6 residues pruned to eliminate duplicates Z: 12 12.499 1.959 0.041 0.829 1.000 0.727 CA 1.390 12 residues pruned to eliminate duplicates Z: 10 4.965 1.555 0.208 0.540 1.000 0.556 CB 0.848 Z: 8 10.637 1.951 0.439 0.645 0.857 0.571 N 1.459 8 residues pruned to eliminate duplicates Z: 15 31.556 2.101 0.805 0.916 1.000 0.786 CA 1.571 15 residues pruned to eliminate duplicates Z: 29 24.877 2.098 0.450 0.502 0.929 0.679 CB 1.662 29 residues pruned to eliminate duplicates Z: 9 7.072 1.669 0.291 0.478 0.875 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 20 23.522 1.909 0.439 0.704 1.000 0.632 CA 1.631 20 residues pruned to eliminate duplicates Z: 10 4.781 1.731 0.215 0.283 1.000 0.444 CB 0.968 Z: 8 17.250 1.918 1.205 0.611 0.857 0.857 O 1.619 Z: 15 29.170 1.928 0.875 0.887 1.000 0.571 CA 1.555 14 residues pruned to eliminate duplicates Z: 11 13.122 1.946 0.522 0.813 0.800 0.600 N 1.333 11 residues pruned to eliminate duplicates Z: 41 33.596 2.096 0.763 0.556 0.900 0.625 CA 1.513 41 residues pruned to eliminate duplicates Z: 9 7.324 1.780 0.387 0.567 0.875 0.625 CB 1.123 9 residues pruned to eliminate duplicates Z: 6 2.122 1.932 -0.224 0.551 1.000 0.800 CB 0.602 Z: 8 14.804 1.939 0.735 0.850 1.000 0.857 CB 1.233 8 residues pruned to eliminate duplicates Z: 8 17.045 1.907 1.386 0.601 0.857 0.714 CB 1.501 Z: 10 6.954 1.911 0.165 0.455 0.889 0.556 CB 1.227 10 residues pruned to eliminate duplicates Z: 8 7.219 1.732 0.643 0.614 0.857 0.857 CB 1.004 Z: 8 18.374 1.921 0.806 0.856 1.000 0.714 CB 1.477 8 residues pruned to eliminate duplicates Z: 12 22.127 2.052 0.944 0.873 0.909 0.818 CA 1.340 12 residues pruned to eliminate duplicates Z: 43 36.217 2.099 0.698 0.650 0.952 0.714 CA 1.431 43 residues pruned to eliminate duplicates Z: 19 20.698 2.065 0.276 0.630 1.000 0.722 CB 1.639 26 residues pruned to eliminate duplicates Z: 11 5.795 1.753 0.551 0.410 0.600 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 6 3.405 1.410 0.382 0.647 0.800 0.800 N 0.851 Z: 7 4.687 1.734 0.068 0.564 0.667 0.667 O 1.457 Z: 6 2.548 1.643 0.095 0.535 0.800 0.600 CB 0.765 2 residues pruned to eliminate duplicates Z: 7 3.857 1.477 0.233 0.485 1.000 0.833 CB 0.878 Z: 6 6.811 1.717 0.495 0.688 0.800 0.600 CB 1.248 Z: 8 3.910 1.603 0.070 0.410 0.857 0.429 CB 1.104 7 residues pruned to eliminate duplicates Z: 10 16.047 1.916 0.752 0.638 0.889 0.889 CB 1.575 10 residues pruned to eliminate duplicates Z: 8 2.239 1.444 0.472 0.198 0.857 0.429 N 0.666 Z: 7 4.788 1.398 0.435 0.819 1.000 0.833 CB 0.739 7 residues pruned to eliminate duplicates Z: 10 6.096 1.794 0.186 0.457 1.000 0.667 CB 0.998 9 residues pruned to eliminate duplicates Z: 8 3.185 1.414 0.059 0.396 0.857 0.714 N 1.046 Z: 8 9.081 1.916 0.430 0.481 0.857 0.714 CB 1.491 8 residues pruned to eliminate duplicates Z: 8 10.140 1.917 0.250 0.679 1.000 0.857 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 8.820 1.843 0.098 0.572 1.000 0.714 CB 1.537 8 residues pruned to eliminate duplicates Z: 6 7.901 1.815 0.663 0.513 1.000 0.800 CA 1.157 6 residues pruned to eliminate duplicates Z: 21 11.918 1.871 0.294 0.539 0.750 0.600 CB 1.414 22 residues pruned to eliminate duplicates Z: 16 28.130 2.237 0.746 0.934 0.933 0.933 CA 1.389 16 residues pruned to eliminate duplicates Z: 11 8.054 1.911 0.167 0.487 0.900 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 9 15.218 2.162 0.200 0.839 1.000 0.875 CB 1.548 9 residues pruned to eliminate duplicates Z: 6 7.021 1.764 0.587 0.493 0.800 0.800 CB 1.412 Z: 12 13.571 1.847 0.490 0.608 1.000 0.636 CB 1.342 12 residues pruned to eliminate duplicates Z: 12 22.390 1.985 0.548 0.888 1.000 0.909 CA 1.583 11 residues pruned to eliminate duplicates Z: 8 14.442 1.959 0.715 0.818 1.000 0.714 N 1.233 8 residues pruned to eliminate duplicates Z: 6 4.222 1.287 1.035 0.555 1.000 0.600 CA 0.683 Z: 8 9.923 1.752 0.387 0.628 1.000 0.714 CB 1.368 8 residues pruned to eliminate duplicates Z: 12 17.361 1.875 0.839 0.916 0.909 0.818 CB 1.180 12 residues pruned to eliminate duplicates Z: 15 14.131 1.737 0.399 0.841 0.857 0.786 CA 1.353 15 residues pruned to eliminate duplicates Z: 9 10.033 1.534 0.688 0.894 1.000 1.000 CB 0.983 9 residues pruned to eliminate duplicates Z: 8 11.015 1.670 0.756 0.912 1.000 1.000 CA 1.006 8 residues pruned to eliminate duplicates Z: 46 32.841 2.045 0.787 0.584 0.911 0.689 CA 1.357 46 residues pruned to eliminate duplicates Z: 13 17.193 1.945 0.771 0.455 0.917 0.583 N 1.646 10 residues pruned to eliminate duplicates Z: 9 9.679 1.646 0.528 0.557 1.000 0.625 CB 1.288 Z: 16 23.957 2.076 0.709 0.757 0.933 0.733 CA 1.486 13 residues pruned to eliminate duplicates Z: 9 10.586 1.897 0.236 0.752 0.875 0.375 N 1.457 9 residues pruned to eliminate duplicates Z: 30 36.752 2.152 0.855 0.675 0.966 0.793 CA 1.508 30 residues pruned to eliminate duplicates Z: 11 6.577 1.527 0.459 0.453 0.800 0.500 CB 1.225 11 residues pruned to eliminate duplicates Z: 8 10.768 1.972 0.351 0.609 1.000 0.714 CB 1.377 8 residues pruned to eliminate duplicates Z: 6 2.820 1.490 0.132 0.486 0.800 0.600 CB 0.947 Z: 8 7.907 1.668 0.679 0.667 0.857 0.857 CA 1.066 8 residues pruned to eliminate duplicates Z: 10 16.107 2.013 0.784 0.882 0.889 0.778 CB 1.217 10 residues pruned to eliminate duplicates Z: 10 13.319 2.164 0.074 0.840 0.889 0.889 CB 1.604 10 residues pruned to eliminate duplicates Z: 12 8.470 1.589 0.875 0.532 0.909 0.636 CB 0.914 10 residues pruned to eliminate duplicates Z: 28 20.829 1.896 0.336 0.603 0.963 0.741 CB 1.490 23 residues pruned to eliminate duplicates Z: 7 13.225 2.007 0.537 0.799 1.000 0.833 CB 1.348 18 residues pruned to eliminate duplicates Z: 6 3.992 1.423 0.667 0.587 0.800 0.800 CB 0.865 6 residues pruned to eliminate duplicates Z: 8 14.562 1.876 0.665 0.759 1.000 0.714 CB 1.400 8 residues pruned to eliminate duplicates Z: 12 9.397 1.628 0.646 0.784 0.727 0.364 CB 1.133 12 residues pruned to eliminate duplicates Z: 11 16.631 1.998 0.618 0.780 0.900 0.700 CB 1.412 11 residues pruned to eliminate duplicates Z: 10 14.798 1.854 0.433 0.749 1.000 0.667 CA 1.486 11 residues pruned to eliminate duplicates Z: 20 22.988 2.086 0.592 0.535 0.895 0.737 CB 1.715 20 residues pruned to eliminate duplicates Z: 10 11.370 2.115 -0.127 0.889 1.000 0.889 CA 1.478 10 residues pruned to eliminate duplicates Z: 9 7.100 1.595 0.785 0.379 0.875 0.750 CB 1.146 8 residues pruned to eliminate duplicates Z: 12 18.653 1.903 0.588 0.841 1.000 0.818 CB 1.389 12 residues pruned to eliminate duplicates Z: 9 14.636 1.725 0.969 0.865 1.000 0.500 CA 1.116 8 residues pruned to eliminate duplicates Z: 8 8.947 1.573 0.788 0.657 1.000 0.571 CA 1.039 8 residues pruned to eliminate duplicates Z: 44 34.201 2.076 0.813 0.612 0.907 0.698 CA 1.374 44 residues pruned to eliminate duplicates Z: 13 28.352 2.197 0.811 0.651 1.000 0.750 CA 1.787 13 residues pruned to eliminate duplicates Z: 15 7.372 1.845 0.073 0.395 0.857 0.429 CB 1.297 15 residues pruned to eliminate duplicates Z: 20 24.148 2.000 0.731 0.683 0.947 0.684 CA 1.428 19 residues pruned to eliminate duplicates Z: 6 5.631 1.403 0.518 0.824 1.000 0.800 CA 0.893 Z: 10 15.144 1.901 0.637 0.637 1.000 0.667 CA 1.427 10 residues pruned to eliminate duplicates Z: 7 3.759 1.396 -0.017 0.637 1.000 0.833 CA 0.983 7 residues pruned to eliminate duplicates Z: 16 5.159 1.564 0.154 0.329 0.867 0.467 CB 1.028 11 residues pruned to eliminate duplicates Z: 6 4.522 1.569 0.486 0.443 0.800 0.400 CA 1.150 6 1.657 1.005 0.381 0.514 0.800 0.400 O 0.658 ? Z: 10 15.443 2.006 0.638 0.809 0.889 0.667 CB 1.346 10 residues pruned to eliminate duplicates Z: 10 5.144 1.478 0.456 0.559 0.778 0.778 CB 0.967 12 residues pruned to eliminate duplicates Z: 6 2.886 1.739 -0.011 0.591 0.800 0.800 CB 0.860 Z: 11 14.521 1.752 0.689 0.845 0.900 0.700 CB 1.282 16 residues pruned to eliminate duplicates Z: 7 4.587 1.615 0.020 0.452 1.000 0.667 N 1.194 7 residues pruned to eliminate duplicates Z: 7 2.874 1.627 0.136 0.383 0.833 0.500 CB 0.863 Z: 6 3.213 1.876 -0.227 0.643 1.000 0.800 CB 0.868 5 residues pruned to eliminate duplicates Z: 43 42.103 2.102 0.821 0.652 1.000 0.643 CA 1.473 45 residues pruned to eliminate duplicates Z: 11 6.267 1.644 0.159 0.495 0.900 0.600 CB 1.161 Z: 11 25.011 2.028 0.728 0.921 1.000 0.700 CB 1.589 11 residues pruned to eliminate duplicates Z: 7 4.766 1.440 0.232 0.656 1.000 0.667 CB 0.949 6 residues pruned to eliminate duplicates Z: 8 3.672 1.642 0.504 0.405 0.571 0.429 CB 1.087 10 residues pruned to eliminate duplicates Z: 7 4.592 1.561 0.318 0.655 0.833 0.667 CB 0.946 Z: 15 29.870 2.104 0.827 0.916 0.929 0.500 CB 1.579 15 residues pruned to eliminate duplicates Z: 10 13.119 2.094 0.249 0.845 0.778 0.444 CB 1.599 10 residues pruned to eliminate duplicates 6 0.963 1.263 -0.281 0.449 0.800 0.400 CB 0.625 ? Z: 15 18.949 2.098 0.696 0.585 0.857 0.571 CB 1.530 15 residues pruned to eliminate duplicates Z: 11 7.964 1.556 0.535 0.639 0.800 0.600 CB 1.157 11 residues pruned to eliminate duplicates Z: 7 6.568 1.516 0.377 0.661 1.000 0.667 O 1.106 6 residues pruned to eliminate duplicates Z: 10 15.319 2.025 0.720 0.871 0.889 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 17 33.193 2.141 0.974 0.864 1.000 0.875 CA 1.440 17 residues pruned to eliminate duplicates Z: 6 2.125 1.360 0.067 0.538 0.800 0.600 N 0.789 Z: 6 3.389 1.697 0.733 0.548 0.800 0.600 CB 0.615 Z: 7 4.172 1.656 0.451 0.308 1.000 0.667 CB 0.877 Z: 6 4.620 1.620 0.656 0.503 1.000 0.800 CA 0.768 Using tripeptides from previous cycle as seeds Z: 19 18.990 1.918 0.623 0.611 0.833 0.722 CA 1.553 19 residues pruned to eliminate duplicates Z: 8 14.545 1.938 0.635 0.577 1.000 0.857 CA 1.611 11 residues pruned to eliminate duplicates Z: 6 2.499 1.311 0.931 0.264 0.800 0.600 N 0.722 6 residues pruned to eliminate duplicates Z: 8 12.518 1.891 0.761 0.478 1.000 0.857 CB 1.454 8 residues pruned to eliminate duplicates Z: 17 16.886 2.081 0.595 0.415 0.812 0.688 CB 1.710 20 residues pruned to eliminate duplicates Z: 6 5.591 1.412 0.873 0.444 1.000 0.800 O 1.002 6 residues pruned to eliminate duplicates Z: 10 3.756 1.562 0.620 0.272 0.889 0.111 CB 0.721 10 residues pruned to eliminate duplicates Z: 10 9.248 1.743 0.791 0.562 0.889 0.667 CB 1.046 12 residues pruned to eliminate duplicates 6 1.891 1.255 0.837 0.106 0.800 0.000 CB 0.756 ? Z: 6 3.245 1.708 0.030 0.369 1.000 0.600 CA 0.950 6 residues pruned to eliminate duplicates Z: 12 8.851 1.963 0.324 0.527 0.818 0.455 CB 1.222 8 residues pruned to eliminate duplicates Z: 16 17.828 1.996 0.264 0.890 1.000 1.000 CA 1.313 16 residues pruned to eliminate duplicates Z: 15 18.445 2.083 0.441 0.837 0.929 0.929 CA 1.323 15 residues pruned to eliminate duplicates Z: 16 20.777 1.987 0.753 0.862 0.933 0.867 CA 1.211 15 residues pruned to eliminate duplicates Z: 16 23.719 2.017 0.774 0.803 0.933 0.800 CA 1.408 16 residues pruned to eliminate duplicates Z: 18 18.844 1.933 0.563 0.729 0.941 0.882 CA 1.308 18 residues pruned to eliminate duplicates Z: 18 21.416 2.003 0.567 0.759 0.882 0.824 CA 1.490 19 residues pruned to eliminate duplicates Z: 15 21.317 2.040 0.532 0.903 0.929 0.786 CA 1.399 15 residues pruned to eliminate duplicates Z: 17 27.119 2.008 0.864 0.782 1.000 0.625 CA 1.413 17 residues pruned to eliminate duplicates Z: 14 28.423 2.141 0.854 0.858 1.000 0.462 CA 1.462 14 residues pruned to eliminate duplicates Z: 16 25.731 1.997 0.764 0.842 0.933 0.600 CB 1.506 16 residues pruned to eliminate duplicates Z: 18 27.172 1.961 0.992 0.787 0.941 0.471 CB 1.393 15 residues pruned to eliminate duplicates Z: 15 28.347 2.106 0.824 0.903 0.929 0.643 CA 1.513 15 residues pruned to eliminate duplicates Z: 19 23.414 1.953 0.731 0.809 0.944 0.556 CB 1.320 19 residues pruned to eliminate duplicates Z: 6 2.676 1.823 0.448 0.472 0.400 0.200 CB 1.166 6 residues pruned to eliminate duplicates Z: 12 6.832 1.695 0.624 0.338 0.818 0.636 CA 1.092 8 residues pruned to eliminate duplicates Z: 11 22.688 2.039 0.777 0.723 1.000 0.700 CA 1.618 11 residues pruned to eliminate duplicates Z: 19 15.474 1.984 0.515 0.451 0.889 0.611 CA 1.435 26 residues pruned to eliminate duplicates Z: 10 24.281 2.170 0.703 0.914 1.000 0.778 CB 1.549 10 residues pruned to eliminate duplicates Z: 19 15.575 1.820 0.740 0.600 0.833 0.444 CB 1.264 19 residues pruned to eliminate duplicates Z: 9 13.107 2.211 0.506 0.771 0.625 0.250 CA 1.753 9 residues pruned to eliminate duplicates Z: 11 21.032 2.115 0.616 0.807 0.900 0.300 CB 1.655 11 residues pruned to eliminate duplicates Z: 16 15.077 1.866 0.792 0.674 0.800 0.600 CB 1.240 16 residues pruned to eliminate duplicates Z: 18 15.950 1.853 0.720 0.581 0.882 0.412 CA 1.273 18 residues pruned to eliminate duplicates Z: 12 17.647 1.913 1.055 0.740 0.909 0.364 CB 1.200 12 residues pruned to eliminate duplicates Z: 11 11.442 1.700 0.508 0.728 0.900 0.800 CB 1.277 11 residues pruned to eliminate duplicates Z: 10 11.555 1.817 0.273 0.793 1.000 0.889 CB 1.289 10 residues pruned to eliminate duplicates Z: 10 16.573 1.865 0.676 0.789 1.000 0.778 CB 1.371 10 residues pruned to eliminate duplicates Z: 9 15.317 1.730 0.872 0.886 1.000 0.625 CB 1.207 9 residues pruned to eliminate duplicates Z: 10 14.925 1.701 1.058 0.854 0.889 0.556 CB 1.181 10 residues pruned to eliminate duplicates Z: 10 9.016 1.681 0.959 0.843 0.667 0.444 CB 1.019 10 residues pruned to eliminate duplicates Z: 15 10.550 1.606 0.556 0.619 0.929 0.500 CB 1.086 15 residues pruned to eliminate duplicates Z: 11 12.312 1.752 0.797 0.711 0.800 0.600 CB 1.277 11 residues pruned to eliminate duplicates Z: 11 17.590 1.807 0.794 0.807 1.000 0.500 CB 1.313 11 residues pruned to eliminate duplicates 6 1.668 1.641 0.114 0.189 0.600 0.400 CA 0.986 ? Z: 16 23.001 1.966 0.857 0.778 1.000 0.733 CA 1.273 16 residues pruned to eliminate duplicates Z: 19 22.300 1.994 0.686 0.656 0.944 0.611 CB 1.432 24 residues pruned to eliminate duplicates Z: 11 17.610 2.047 0.605 0.903 1.000 0.800 CA 1.208 11 residues pruned to eliminate duplicates Z: 18 18.930 1.965 0.771 0.680 0.882 0.588 CA 1.267 20 residues pruned to eliminate duplicates Z: 12 24.106 2.110 1.034 0.867 0.909 0.455 CA 1.362 12 residues pruned to eliminate duplicates Z: 21 18.540 1.879 0.674 0.538 0.900 0.450 CB 1.411 21 residues pruned to eliminate duplicates Z: 20 21.140 1.900 0.826 0.610 1.000 0.421 CA 1.259 18 residues pruned to eliminate duplicates Z: 13 18.633 2.044 0.728 0.856 0.917 0.583 CA 1.225 13 residues pruned to eliminate duplicates Z: 18 21.749 1.972 0.779 0.691 0.941 0.706 CA 1.341 18 residues pruned to eliminate duplicates Z: 12 22.482 2.081 0.991 0.906 0.909 0.364 CB 1.280 12 residues pruned to eliminate duplicates Z: 19 25.094 1.966 0.985 0.617 1.000 0.444 CA 1.356 19 residues pruned to eliminate duplicates Z: 12 23.158 2.136 0.905 0.896 0.909 0.727 CA 1.352 12 residues pruned to eliminate duplicates Z: 9 7.779 1.664 0.372 0.596 0.875 0.625 CB 1.256 9 residues pruned to eliminate duplicates Z: 9 13.350 1.886 0.624 0.749 1.000 0.500 N 1.234 9 residues pruned to eliminate duplicates Z: 17 18.605 1.863 0.755 0.605 0.875 0.562 CB 1.471 9 residues pruned to eliminate duplicates Z: 15 17.585 1.944 0.624 0.645 1.000 0.643 CB 1.300 16 residues pruned to eliminate duplicates Z: 18 18.758 1.840 0.744 0.609 0.882 0.647 CB 1.449 17 residues pruned to eliminate duplicates Z: 14 18.131 2.032 0.783 0.656 0.923 0.692 CB 1.301 14 residues pruned to eliminate duplicates Z: 15 18.090 1.945 0.703 0.635 0.929 0.643 CB 1.384 15 residues pruned to eliminate duplicates Z: 15 18.195 1.964 0.650 0.658 0.929 0.643 CB 1.395 15 residues pruned to eliminate duplicates Z: 14 18.787 2.048 0.718 0.643 0.923 0.692 CB 1.403 14 residues pruned to eliminate duplicates Z: 14 18.929 2.030 0.652 0.657 0.923 0.615 CB 1.465 14 residues pruned to eliminate duplicates Z: 15 13.809 1.930 0.633 0.544 0.929 0.286 CB 1.208 16 residues pruned to eliminate duplicates Z: 12 11.540 1.709 0.630 0.563 0.909 0.636 N 1.293 12 residues pruned to eliminate duplicates Z: 10 3.121 1.663 0.366 0.354 0.667 0.444 CB 0.805 10 residues pruned to eliminate duplicates Z: 43 26.644 1.999 0.505 0.494 0.905 0.643 CB 1.520 43 residues pruned to eliminate duplicates Z: 41 25.128 2.012 0.504 0.488 0.875 0.675 CA 1.519 41 residues pruned to eliminate duplicates Z: 45 30.722 2.011 0.559 0.538 0.886 0.682 CB 1.604 45 residues pruned to eliminate duplicates Z: 36 25.504 2.048 0.406 0.498 0.943 0.657 CB 1.591 36 residues pruned to eliminate duplicates Z: 46 35.063 2.078 0.526 0.549 0.956 0.644 CB 1.643 46 residues pruned to eliminate duplicates 6 1.882 1.493 0.550 0.334 0.800 0.600 CA 0.545 ? Z: 10 5.079 1.492 0.141 0.423 0.889 0.556 N 1.212 10 residues pruned to eliminate duplicates Z: 26 30.607 2.142 0.697 0.563 0.920 0.800 CA 1.723 26 residues pruned to eliminate duplicates Z: 31 31.314 2.106 0.573 0.580 0.933 0.700 CA 1.712 31 residues pruned to eliminate duplicates Z: 34 27.615 2.078 0.389 0.575 0.939 0.788 CB 1.649 34 residues pruned to eliminate duplicates Z: 33 26.907 2.064 0.486 0.567 0.906 0.625 CB 1.604 33 residues pruned to eliminate duplicates Z: 27 26.010 2.122 0.490 0.511 0.885 0.654 CB 1.804 27 residues pruned to eliminate duplicates Z: 37 24.910 1.965 0.507 0.510 0.889 0.694 CB 1.562 37 residues pruned to eliminate duplicates Z: 36 27.213 2.047 0.499 0.537 0.914 0.657 CA 1.581 36 residues pruned to eliminate duplicates Z: 52 27.256 1.973 0.461 0.495 0.882 0.569 CB 1.508 52 residues pruned to eliminate duplicates Z: 47 32.368 2.025 0.516 0.580 0.913 0.674 CB 1.577 47 residues pruned to eliminate duplicates Z: 51 32.313 2.002 0.475 0.573 0.920 0.700 CB 1.567 51 residues pruned to eliminate duplicates Z: 48 31.367 2.009 0.532 0.574 0.915 0.681 CB 1.513 48 residues pruned to eliminate duplicates Z: 35 27.993 2.045 0.504 0.574 0.941 0.676 CB 1.544 35 residues pruned to eliminate duplicates Z: 35 30.331 2.050 0.607 0.558 0.941 0.735 CB 1.585 35 residues pruned to eliminate duplicates Z: 38 27.385 1.974 0.436 0.614 0.919 0.595 CB 1.552 38 residues pruned to eliminate duplicates Z: 45 37.146 2.071 0.544 0.612 0.955 0.773 CA 1.649 45 residues pruned to eliminate duplicates Z: 36 27.945 2.037 0.497 0.564 0.914 0.800 CB 1.593 36 residues pruned to eliminate duplicates Z: 36 28.112 2.028 0.470 0.578 0.943 0.743 CB 1.569 36 residues pruned to eliminate duplicates Z: 35 26.318 2.013 0.502 0.523 0.941 0.647 CB 1.550 35 residues pruned to eliminate duplicates Z: 46 35.695 2.075 0.507 0.614 0.933 0.778 CA 1.638 46 residues pruned to eliminate duplicates Z: 11 12.606 2.096 -0.010 0.790 0.900 0.800 CA 1.654 11 residues pruned to eliminate duplicates Z: 46 33.315 2.044 0.456 0.607 0.911 0.756 CA 1.654 46 residues pruned to eliminate duplicates Z: 14 13.097 1.849 0.352 0.612 0.923 0.692 CB 1.415 14 residues pruned to eliminate duplicates Z: 12 13.549 2.072 0.156 0.740 0.909 0.727 CA 1.513 12 residues pruned to eliminate duplicates Z: 10 15.901 2.104 0.148 0.796 1.000 0.889 CA 1.694 10 residues pruned to eliminate duplicates Z: 12 15.030 2.053 0.268 0.709 0.909 0.818 CB 1.583 12 residues pruned to eliminate duplicates Z: 9 16.280 2.178 0.485 0.816 0.875 0.500 CB 1.545 9 residues pruned to eliminate duplicates Z: 54 32.765 1.990 0.606 0.542 0.906 0.679 CB 1.492 54 residues pruned to eliminate duplicates Z: 12 15.369 2.001 0.722 0.704 0.818 0.545 CB 1.366 12 residues pruned to eliminate duplicates Z: 12 19.414 1.986 0.506 0.739 1.000 0.455 CB 1.580 12 residues pruned to eliminate duplicates Z: 11 11.916 1.904 0.441 0.581 1.000 0.500 CB 1.271 11 residues pruned to eliminate duplicates Z: 12 12.652 1.834 0.805 0.515 0.909 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 12 15.811 1.912 0.706 0.643 1.000 0.727 CB 1.279 12 residues pruned to eliminate duplicates Z: 12 12.954 1.925 0.459 0.623 1.000 0.636 CB 1.238 12 residues pruned to eliminate duplicates Z: 9 7.433 1.736 0.714 0.579 0.750 0.625 CB 1.092 8 residues pruned to eliminate duplicates Z: 7 4.353 1.299 0.703 0.538 0.833 0.667 C 0.929 7 residues pruned to eliminate duplicates Z: 8 9.635 1.913 0.494 0.478 0.857 0.857 CA 1.521 8 residues pruned to eliminate duplicates Z: 14 5.815 1.898 0.227 0.231 0.615 0.462 CB 1.540 14 residues pruned to eliminate duplicates Z: 24 10.683 1.892 0.495 0.283 0.696 0.478 N 1.445 24 residues pruned to eliminate duplicates Z: 14 9.698 1.906 0.346 0.427 0.769 0.692 CB 1.471 14 residues pruned to eliminate duplicates Z: 6 3.079 1.259 0.895 0.329 0.800 0.600 O 0.870 6 residues pruned to eliminate duplicates Z: 21 12.936 1.762 0.565 0.428 0.850 0.500 CB 1.330 21 residues pruned to eliminate duplicates Z: 11 13.755 1.768 0.339 0.825 1.000 0.700 CA 1.387 11 residues pruned to eliminate duplicates Z: 7 6.479 1.678 0.457 0.747 1.000 0.333 CB 0.867 7 residues pruned to eliminate duplicates Z: 11 18.879 1.777 0.754 0.863 1.000 0.800 CB 1.405 11 residues pruned to eliminate duplicates Z: 11 17.350 1.814 0.823 0.846 0.900 0.800 CB 1.370 11 residues pruned to eliminate duplicates Z: 11 18.764 1.791 0.832 0.867 1.000 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 11 15.946 1.805 0.871 0.856 0.800 0.600 CB 1.376 11 residues pruned to eliminate duplicates Z: 11 16.906 1.821 0.690 0.861 0.900 0.700 CB 1.418 11 residues pruned to eliminate duplicates Z: 11 14.883 1.832 0.726 0.791 1.000 0.500 CB 1.153 11 residues pruned to eliminate duplicates Z: 11 17.604 1.767 0.718 0.867 1.000 0.500 CA 1.341 11 residues pruned to eliminate duplicates Z: 12 19.224 2.075 0.916 0.727 0.909 0.455 CA 1.307 13 residues pruned to eliminate duplicates Z: 11 21.829 2.106 0.978 0.883 0.900 0.400 CA 1.331 10 residues pruned to eliminate duplicates Z: 13 21.386 1.853 1.051 0.850 1.000 0.833 CA 1.203 13 residues pruned to eliminate duplicates Z: 11 22.172 2.102 0.902 0.880 1.000 0.500 CB 1.271 11 residues pruned to eliminate duplicates Z: 12 18.604 2.122 0.916 0.735 0.909 0.455 CB 1.228 13 residues pruned to eliminate duplicates Z: 12 20.325 1.898 0.931 0.866 1.000 0.727 CA 1.224 12 residues pruned to eliminate duplicates Z: 11 14.049 2.142 0.762 0.724 0.800 0.500 CA 1.203 11 residues pruned to eliminate duplicates Z: 12 15.574 2.066 0.976 0.721 0.818 0.545 CA 1.152 12 residues pruned to eliminate duplicates Z: 14 18.451 1.944 0.841 0.702 0.923 0.538 CA 1.288 14 residues pruned to eliminate duplicates Z: 32 31.781 1.999 0.699 0.698 0.935 0.548 CA 1.500 31 residues pruned to eliminate duplicates Z: 13 20.295 1.935 0.989 0.775 0.917 0.583 CA 1.303 13 residues pruned to eliminate duplicates Z: 18 24.163 2.053 0.744 0.675 0.882 0.706 CA 1.579 18 residues pruned to eliminate duplicates Z: 26 22.226 1.998 0.541 0.602 0.880 0.600 CA 1.489 26 residues pruned to eliminate duplicates Z: 18 30.202 2.099 0.698 0.772 0.941 0.824 CA 1.717 18 residues pruned to eliminate duplicates Z: 19 28.656 2.082 0.566 0.741 1.000 0.778 CA 1.670 19 residues pruned to eliminate duplicates Z: 15 20.849 2.155 0.601 0.611 1.000 0.714 CA 1.453 15 residues pruned to eliminate duplicates Z: 19 26.479 2.025 0.694 0.632 0.944 0.833 CB 1.702 19 residues pruned to eliminate duplicates Z: 18 35.133 2.126 0.825 0.750 1.000 0.824 CA 1.757 20 residues pruned to eliminate duplicates Z: 13 27.457 2.119 0.544 0.890 1.000 0.917 CA 1.743 13 residues pruned to eliminate duplicates Z: 21 28.045 1.973 0.716 0.659 1.000 0.800 CB 1.598 21 residues pruned to eliminate duplicates Z: 19 26.166 2.022 0.661 0.683 0.944 0.722 CA 1.644 19 residues pruned to eliminate duplicates Z: 19 30.894 2.067 0.962 0.711 0.889 0.722 CB 1.668 19 residues pruned to eliminate duplicates Z: 19 29.518 2.047 0.831 0.677 0.944 0.722 CB 1.670 19 residues pruned to eliminate duplicates Z: 19 26.614 2.038 0.810 0.651 0.889 0.444 CB 1.662 19 residues pruned to eliminate duplicates Z: 19 27.902 2.053 0.840 0.649 0.889 0.556 CB 1.704 19 residues pruned to eliminate duplicates Z: 21 25.908 1.977 0.758 0.661 0.900 0.700 CB 1.595 21 residues pruned to eliminate duplicates Z: 33 14.504 1.772 0.446 0.428 0.906 0.656 CB 1.191 31 residues pruned to eliminate duplicates Z: 7 6.939 1.472 0.601 0.459 1.000 0.833 CA 1.253 7 residues pruned to eliminate duplicates Z: 19 16.462 1.950 0.291 0.671 0.944 0.778 CB 1.394 19 residues pruned to eliminate duplicates Z: 23 19.671 1.927 0.298 0.656 1.000 0.818 CB 1.451 23 residues pruned to eliminate duplicates Z: 18 17.186 2.028 0.194 0.556 1.000 0.882 CA 1.630 18 residues pruned to eliminate duplicates Z: 22 19.418 1.911 0.350 0.578 0.952 0.762 N 1.601 22 residues pruned to eliminate duplicates Z: 10 8.498 1.845 0.228 0.439 0.889 0.667 N 1.497 10 residues pruned to eliminate duplicates Z: 24 19.167 1.910 0.391 0.535 0.957 0.609 CB 1.519 24 residues pruned to eliminate duplicates Z: 25 16.007 1.912 0.299 0.591 0.875 0.667 CB 1.379 25 residues pruned to eliminate duplicates Z: 20 24.368 2.073 0.372 0.705 0.947 0.789 CB 1.722 20 residues pruned to eliminate duplicates Z: 22 20.712 1.925 0.438 0.617 0.952 0.667 CB 1.534 22 residues pruned to eliminate duplicates Z: 35 20.880 1.941 0.431 0.528 0.912 0.588 CB 1.375 35 residues pruned to eliminate duplicates Z: 20 15.903 1.931 0.428 0.592 0.947 0.737 CB 1.278 20 residues pruned to eliminate duplicates Z: 41 22.490 1.910 0.344 0.566 0.950 0.700 CB 1.368 41 residues pruned to eliminate duplicates Z: 22 20.747 1.993 0.532 0.615 0.857 0.762 N 1.552 22 residues pruned to eliminate duplicates Z: 21 19.165 2.022 0.363 0.575 0.900 0.750 N 1.606 21 residues pruned to eliminate duplicates Z: 22 19.628 1.957 0.467 0.576 0.905 0.714 N 1.532 22 residues pruned to eliminate duplicates Z: 23 17.945 1.966 0.268 0.601 0.909 0.636 CB 1.533 23 residues pruned to eliminate duplicates Z: 23 19.315 1.939 0.324 0.557 0.955 0.682 N 1.590 23 residues pruned to eliminate duplicates Z: 29 40.277 2.185 0.925 0.696 0.964 0.571 CB 1.569 28 residues pruned to eliminate duplicates Z: 6 5.904 1.527 0.503 0.470 1.000 0.800 CA 1.186 6 residues pruned to eliminate duplicates Z: 46 36.140 2.068 0.825 0.589 0.911 0.667 CA 1.439 46 residues pruned to eliminate duplicates Z: 30 32.447 2.104 0.734 0.621 0.931 0.483 CA 1.582 30 residues pruned to eliminate duplicates Z: 39 35.496 2.122 0.751 0.571 0.974 0.632 CA 1.485 39 residues pruned to eliminate duplicates Z: 16 17.802 2.022 0.629 0.464 1.000 0.467 CA 1.447 16 residues pruned to eliminate duplicates Z: 45 38.239 2.098 0.700 0.625 0.977 0.591 CA 1.470 45 residues pruned to eliminate duplicates Z: 44 31.772 2.099 0.684 0.617 0.884 0.628 CA 1.389 44 residues pruned to eliminate duplicates Z: 41 39.047 2.143 0.816 0.593 0.975 0.650 CA 1.489 41 residues pruned to eliminate duplicates Z: 43 43.787 2.157 0.822 0.661 0.976 0.595 CA 1.516 43 residues pruned to eliminate duplicates Z: 40 38.360 2.165 0.658 0.662 0.974 0.769 CA 1.511 40 residues pruned to eliminate duplicates Z: 29 39.589 2.200 0.933 0.682 0.929 0.643 CA 1.603 29 residues pruned to eliminate duplicates Z: 43 36.538 2.065 0.798 0.605 0.976 0.619 CA 1.407 43 residues pruned to eliminate duplicates Z: 44 38.024 2.110 0.830 0.636 0.907 0.581 CA 1.457 44 residues pruned to eliminate duplicates Z: 43 38.035 2.169 0.653 0.622 0.952 0.595 CA 1.531 43 residues pruned to eliminate duplicates Z: 44 34.905 2.110 0.655 0.607 0.930 0.628 CA 1.481 44 residues pruned to eliminate duplicates Z: 36 33.798 2.031 0.834 0.635 0.943 0.486 CA 1.434 28 residues pruned to eliminate duplicates Z: 16 40.279 2.285 1.045 0.885 1.000 0.733 CA 1.607 16 residues pruned to eliminate duplicates Z: 30 35.815 2.148 0.846 0.708 0.966 0.690 CA 1.438 30 residues pruned to eliminate duplicates Z: 43 42.300 2.144 0.816 0.670 0.976 0.667 CA 1.468 43 residues pruned to eliminate duplicates Z: 29 39.060 2.193 0.934 0.645 0.929 0.571 CA 1.636 29 residues pruned to eliminate duplicates Z: 44 37.629 2.139 0.748 0.594 0.930 0.605 CA 1.508 44 residues pruned to eliminate duplicates Z: 41 41.680 2.115 0.861 0.588 1.000 0.600 CA 1.539 41 residues pruned to eliminate duplicates Z: 46 36.340 2.070 0.766 0.604 0.956 0.533 CA 1.405 46 residues pruned to eliminate duplicates Z: 29 38.414 2.203 0.884 0.719 0.929 0.607 CA 1.545 29 residues pruned to eliminate duplicates Z: 40 37.789 2.132 0.812 0.583 0.974 0.590 CA 1.485 40 residues pruned to eliminate duplicates Z: 45 40.102 2.093 0.812 0.606 0.955 0.545 CB 1.509 45 residues pruned to eliminate duplicates Z: 43 37.791 2.043 0.853 0.561 1.000 0.714 CA 1.452 43 residues pruned to eliminate duplicates Z: 41 40.412 2.149 0.801 0.674 0.925 0.675 CA 1.521 41 residues pruned to eliminate duplicates Z: 40 29.131 2.044 0.607 0.528 0.949 0.462 CB 1.457 40 residues pruned to eliminate duplicates Z: 41 38.509 2.085 0.875 0.587 0.975 0.700 CA 1.469 41 residues pruned to eliminate duplicates Z: 45 38.811 2.092 0.733 0.628 0.977 0.682 CA 1.463 45 residues pruned to eliminate duplicates Z: 44 37.879 2.061 0.765 0.592 0.977 0.558 CA 1.489 44 residues pruned to eliminate duplicates Z: 45 37.733 2.095 0.727 0.607 0.977 0.591 CA 1.453 45 residues pruned to eliminate duplicates Z: 44 40.121 2.116 0.694 0.675 0.953 0.721 CA 1.522 52 residues pruned to eliminate duplicates Z: 9 12.338 1.693 0.745 0.835 1.000 0.875 CA 1.107 9 residues pruned to eliminate duplicates Z: 44 39.055 2.100 0.781 0.643 0.953 0.628 CA 1.462 44 residues pruned to eliminate duplicates Z: 44 41.031 2.103 0.876 0.628 0.930 0.605 CB 1.512 44 residues pruned to eliminate duplicates Z: 42 39.818 2.107 0.849 0.646 0.902 0.463 CB 1.544 42 residues pruned to eliminate duplicates Z: 44 35.749 2.103 0.664 0.627 0.953 0.698 CA 1.449 44 residues pruned to eliminate duplicates Z: 44 39.887 2.097 0.751 0.655 0.977 0.628 CA 1.468 44 residues pruned to eliminate duplicates Z: 45 42.290 2.087 0.820 0.668 0.977 0.614 CA 1.471 45 residues pruned to eliminate duplicates Z: 47 35.832 2.027 0.769 0.626 0.913 0.500 CA 1.433 47 residues pruned to eliminate duplicates Z: 12 31.073 2.280 0.785 0.721 1.000 0.818 CB 1.885 12 residues pruned to eliminate duplicates Z: 15 27.642 2.204 0.747 0.604 1.000 0.571 CB 1.739 15 residues pruned to eliminate duplicates Z: 15 22.660 2.140 0.706 0.614 0.929 0.643 CB 1.604 15 residues pruned to eliminate duplicates Z: 14 28.815 2.237 0.803 0.660 1.000 0.769 CB 1.708 14 residues pruned to eliminate duplicates Z: 15 27.047 2.196 0.745 0.639 1.000 0.714 CB 1.657 15 residues pruned to eliminate duplicates Z: 16 21.408 2.036 0.627 0.533 1.000 0.600 CB 1.615 16 residues pruned to eliminate duplicates Z: 16 24.904 2.087 0.724 0.608 1.000 0.667 CB 1.613 16 residues pruned to eliminate duplicates Z: 14 26.594 2.230 0.734 0.600 1.000 0.615 CB 1.734 14 residues pruned to eliminate duplicates Z: 15 29.583 2.212 0.787 0.650 1.000 0.643 CB 1.740 15 residues pruned to eliminate duplicates Z: 6 9.205 1.792 0.960 0.756 1.000 0.800 CB 0.933 6 residues pruned to eliminate duplicates Z: 13 20.864 2.067 0.618 0.602 1.000 0.667 CA 1.634 13 residues pruned to eliminate duplicates Z: 15 12.085 1.974 0.464 0.555 0.786 0.571 CA 1.349 15 residues pruned to eliminate duplicates Z: 14 15.962 1.994 0.686 0.548 0.923 0.462 CA 1.362 14 residues pruned to eliminate duplicates Z: 16 21.004 1.999 0.654 0.600 1.000 0.600 CA 1.491 16 residues pruned to eliminate duplicates Z: 17 16.224 1.956 0.654 0.518 0.938 0.562 CA 1.314 18 residues pruned to eliminate duplicates Z: 6 6.612 1.622 0.693 0.494 1.000 0.800 CA 1.083 6 residues pruned to eliminate duplicates Z: 23 20.450 2.045 0.425 0.569 0.955 0.636 CA 1.467 23 residues pruned to eliminate duplicates Z: 16 24.391 2.067 0.994 0.654 1.000 0.667 CB 1.324 16 residues pruned to eliminate duplicates Z: 21 19.451 2.005 0.699 0.527 0.950 0.650 CA 1.309 21 residues pruned to eliminate duplicates Z: 7 6.382 1.597 1.051 0.253 0.833 0.500 CA 1.268 7 residues pruned to eliminate duplicates Z: 16 17.471 1.966 0.721 0.610 0.867 0.533 CA 1.386 15 residues pruned to eliminate duplicates Z: 6 6.434 1.835 0.561 0.377 0.800 0.800 CA 1.432 6 residues pruned to eliminate duplicates Z: 14 15.089 1.976 0.706 0.469 0.923 0.692 CA 1.387 14 residues pruned to eliminate duplicates Z: 14 23.139 2.045 0.691 0.641 1.000 0.846 CB 1.626 14 residues pruned to eliminate duplicates 329 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 11 E: 18 F: 23 G: 11 H: 19 I: 8 J: 17 K: 23 L: 11 M: 29 N: 64 O: 29 P: 6 Q: 39 CC for partial structure against native data = 28.71 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.466, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, 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) 2449 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 498 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 27.791 2.159 0.695 0.874 1.000 0.867 CB 1.427 B: 57 35.745 1.996 0.623 0.581 0.857 0.536 CB 1.591 C: 12 20.413 2.070 0.265 0.903 1.000 0.818 CB 1.675 12 residues pruned to eliminate duplicates D: 11 16.628 2.080 0.502 0.871 0.800 0.800 CB 1.535 E: 14 26.751 2.111 0.504 0.892 1.000 0.846 CA 1.678 F: 12 19.213 2.104 0.200 0.910 1.000 0.818 CB 1.627 12 residues pruned to eliminate duplicates G: 14 20.432 2.120 0.326 0.836 1.000 0.846 CA 1.509 14 residues pruned to eliminate duplicates H: 11 13.826 2.030 0.209 0.779 1.000 0.700 CB 1.393 10 residues pruned to eliminate duplicates I: 7 8.919 1.863 0.593 0.685 0.833 0.833 CA 1.242 J: 25 20.857 1.915 0.557 0.624 0.875 0.708 CB 1.452 14 residues pruned to eliminate duplicates K: 17 30.892 2.111 0.973 0.906 1.000 0.625 CB 1.319 17 residues pruned to eliminate duplicates L: 28 23.735 1.921 0.651 0.495 0.963 0.556 CB 1.503 28 residues pruned to eliminate duplicates M: 12 22.655 2.189 0.585 0.870 1.000 0.818 CA 1.437 N: 13 23.874 2.057 0.902 0.657 1.000 0.750 CB 1.522 O: 14 22.922 2.073 0.431 0.859 1.000 1.000 CA 1.577 14 residues pruned to eliminate duplicates P: 11 16.871 2.077 0.388 0.774 1.000 0.600 CB 1.452 11 residues pruned to eliminate duplicates Q: 14 32.995 2.229 0.729 0.943 1.000 1.000 CB 1.646 14 residues pruned to eliminate duplicates R: 13 18.180 1.969 0.602 0.801 1.000 0.750 CA 1.280 13 residues pruned to eliminate duplicates S: 15 21.180 1.974 0.523 0.817 1.000 0.786 CA 1.430 15 residues pruned to eliminate duplicates T: 11 23.548 2.046 0.679 0.885 1.000 0.900 CB 1.565 11 residues pruned to eliminate duplicates U: 9 16.626 2.133 0.583 0.788 1.000 0.500 CB 1.351 V: 10 18.008 2.161 0.349 0.888 1.000 0.778 CB 1.484 10 residues pruned to eliminate duplicates W: 18 18.753 2.119 0.378 0.524 0.882 0.647 CB 1.724 18 residues pruned to eliminate duplicates X: 19 17.810 2.027 0.263 0.674 0.944 0.778 CB 1.479 19 residues pruned to eliminate duplicates Y: 9 17.111 2.161 0.268 0.857 1.000 0.750 CB 1.628 9 residues pruned to eliminate duplicates Z: 15 18.870 1.930 0.297 0.851 1.000 0.786 CA 1.492 15 residues pruned to eliminate duplicates Z: 16 22.959 1.990 0.913 0.837 0.867 0.667 CA 1.344 Z: 13 19.866 2.072 0.692 0.616 1.000 0.750 CB 1.466 12 residues pruned to eliminate duplicates Z: 13 8.770 1.769 0.467 0.525 0.667 0.583 CB 1.427 9 residues pruned to eliminate duplicates Z: 11 29.714 2.273 0.657 0.908 1.000 0.900 N 1.771 11 residues pruned to eliminate duplicates Z: 7 3.935 1.857 -0.117 0.601 1.000 0.667 CB 0.890 Z: 13 19.722 2.010 0.570 0.923 1.000 1.000 CA 1.268 13 residues pruned to eliminate duplicates Z: 9 16.456 2.157 0.646 0.842 0.875 0.750 CA 1.395 10 residues pruned to eliminate duplicates Z: 6 5.992 1.933 0.764 0.381 0.800 0.400 CB 1.115 Z: 11 23.408 2.025 0.586 0.925 1.000 0.900 CB 1.617 9 residues pruned to eliminate duplicates Z: 26 32.219 2.125 0.655 0.713 1.000 0.760 CB 1.510 14 residues pruned to eliminate duplicates Z: 21 22.787 2.001 0.469 0.639 0.950 0.700 CB 1.601 21 residues pruned to eliminate duplicates Z: 12 18.421 2.164 0.607 0.879 0.909 0.909 CA 1.274 12 residues pruned to eliminate duplicates Z: 13 21.838 2.072 0.706 0.589 1.000 0.750 CB 1.637 13 residues pruned to eliminate duplicates Z: 17 19.335 2.017 0.573 0.837 0.938 0.812 CB 1.216 17 residues pruned to eliminate duplicates Z: 14 17.449 2.022 0.529 0.586 0.923 0.846 CB 1.560 14 residues pruned to eliminate duplicates Z: 14 29.302 2.101 0.671 0.883 1.000 0.692 CA 1.674 14 residues pruned to eliminate duplicates Z: 7 17.922 2.122 0.561 0.895 1.000 1.000 CB 1.584 7 residues pruned to eliminate duplicates Z: 10 9.950 1.607 0.709 0.587 0.889 0.667 O 1.251 Z: 12 16.812 1.903 0.503 0.866 1.000 0.727 CB 1.298 11 residues pruned to eliminate duplicates Z: 15 24.299 2.080 0.848 0.818 0.929 0.643 CA 1.380 16 residues pruned to eliminate duplicates Z: 14 28.746 2.017 1.045 0.888 0.923 0.615 N 1.508 14 residues pruned to eliminate duplicates Z: 11 21.634 2.154 0.643 0.921 0.900 0.600 CB 1.511 11 residues pruned to eliminate duplicates Z: 15 18.006 2.011 0.966 0.878 0.857 0.571 CB 1.030 15 residues pruned to eliminate duplicates Z: 10 15.107 2.095 0.404 0.857 0.889 0.667 CB 1.419 10 residues pruned to eliminate duplicates Z: 10 12.741 2.152 0.212 0.883 1.000 0.889 CA 1.178 10 residues pruned to eliminate duplicates Z: 9 15.297 2.044 0.450 0.813 0.875 0.875 CB 1.588 8 residues pruned to eliminate duplicates Z: 10 7.740 1.627 0.628 0.384 0.889 0.556 CB 1.240 8 residues pruned to eliminate duplicates Z: 10 12.226 1.881 0.437 0.736 0.889 0.667 CB 1.372 10 residues pruned to eliminate duplicates Z: 14 23.889 2.023 0.814 0.861 0.923 0.769 N 1.437 14 residues pruned to eliminate duplicates Z: 8 7.318 1.941 0.142 0.600 0.857 0.571 CB 1.323 Z: 8 9.415 2.144 0.127 0.647 0.857 0.714 CB 1.497 8 residues pruned to eliminate duplicates Z: 15 27.485 2.044 0.806 0.875 0.929 0.857 N 1.558 14 residues pruned to eliminate duplicates Z: 17 23.840 2.064 0.631 0.886 1.000 0.875 CA 1.277 17 residues pruned to eliminate duplicates Z: 15 26.125 2.043 0.686 0.904 1.000 0.857 CA 1.444 15 residues pruned to eliminate duplicates Z: 14 20.471 2.044 0.478 0.904 1.000 0.923 CA 1.338 14 residues pruned to eliminate duplicates Z: 11 7.245 1.647 0.546 0.396 0.800 0.700 CB 1.255 Z: 16 28.263 2.145 0.784 0.796 1.000 0.867 CA 1.472 12 residues pruned to eliminate duplicates Z: 7 12.920 2.069 0.892 0.714 1.000 1.000 CB 1.110 Z: 11 19.673 2.134 0.652 0.931 1.000 0.900 CA 1.233 Z: 12 25.524 2.102 0.833 0.705 1.000 0.818 CB 1.657 12 residues pruned to eliminate duplicates Z: 13 23.183 1.973 0.885 0.888 1.000 0.583 CA 1.296 13 residues pruned to eliminate duplicates Z: 12 19.722 1.911 0.516 0.850 1.000 0.727 CA 1.520 11 residues pruned to eliminate duplicates Z: 12 11.628 1.898 0.582 0.484 0.818 0.727 CA 1.450 Z: 37 22.287 1.904 0.444 0.486 0.917 0.639 CB 1.494 37 residues pruned to eliminate duplicates Z: 11 20.894 1.907 0.654 0.881 1.000 0.600 CA 1.516 11 residues pruned to eliminate duplicates Z: 7 6.085 1.764 0.016 0.666 1.000 0.833 O 1.189 Z: 7 11.031 2.022 0.416 0.815 0.833 0.667 CA 1.436 Z: 15 24.247 2.090 0.905 0.813 0.929 0.714 CB 1.335 15 residues pruned to eliminate duplicates Z: 17 11.862 1.917 0.483 0.545 0.750 0.625 CB 1.330 19 residues pruned to eliminate duplicates Z: 23 29.413 2.150 0.628 0.629 0.955 0.682 CA 1.662 23 residues pruned to eliminate duplicates Z: 9 17.394 2.103 0.439 0.844 1.000 0.500 CA 1.512 9 residues pruned to eliminate duplicates Z: 11 25.161 2.203 0.999 0.861 0.900 0.900 CA 1.475 12 residues pruned to eliminate duplicates Z: 15 27.308 1.995 0.760 0.888 1.000 0.786 CA 1.498 15 residues pruned to eliminate duplicates Z: 7 12.569 1.852 0.732 0.678 1.000 0.833 CA 1.358 12 residues pruned to eliminate duplicates Z: 12 21.100 1.979 0.675 0.905 1.000 0.818 CA 1.366 11 residues pruned to eliminate duplicates Z: 15 19.752 2.056 0.462 0.883 0.929 0.857 CA 1.368 15 residues pruned to eliminate duplicates Z: 16 24.766 2.105 0.446 0.911 1.000 1.000 CA 1.489 16 residues pruned to eliminate duplicates Z: 17 25.463 2.073 0.885 0.886 0.938 0.812 CB 1.254 17 residues pruned to eliminate duplicates Z: 11 17.310 2.034 0.683 0.894 1.000 0.700 CA 1.147 11 residues pruned to eliminate duplicates Z: 13 16.050 1.939 0.607 0.639 0.917 0.917 CB 1.423 13 residues pruned to eliminate duplicates Z: 17 20.464 1.999 0.565 0.882 0.938 0.875 CB 1.262 17 residues pruned to eliminate duplicates Z: 17 25.289 2.055 0.756 0.863 0.938 0.812 CA 1.371 17 residues pruned to eliminate duplicates Z: 6 7.043 1.854 0.158 0.740 0.800 0.800 CB 1.479 6 residues pruned to eliminate duplicates Z: 14 13.169 1.861 0.657 0.567 0.923 0.692 CA 1.202 12 residues pruned to eliminate duplicates Z: 9 10.828 1.951 0.355 0.781 0.875 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 42 25.900 1.987 0.572 0.569 0.902 0.683 CB 1.342 35 residues pruned to eliminate duplicates Z: 9 10.378 1.820 0.766 0.782 0.875 0.750 CA 1.018 9 residues pruned to eliminate duplicates Z: 7 11.902 2.013 0.231 0.878 1.000 0.833 CA 1.424 7 residues pruned to eliminate duplicates Z: 13 19.709 2.179 0.696 0.910 0.833 0.667 CA 1.311 13 residues pruned to eliminate duplicates Z: 10 10.010 1.843 0.733 0.551 0.889 0.444 CB 1.117 8 residues pruned to eliminate duplicates Z: 21 16.695 1.918 0.202 0.659 0.900 0.800 CB 1.553 21 residues pruned to eliminate duplicates Z: 24 22.441 1.957 0.542 0.593 1.000 0.652 CA 1.419 15 residues pruned to eliminate duplicates Z: 15 24.533 2.051 0.685 0.906 0.929 0.786 CA 1.452 15 residues pruned to eliminate duplicates Z: 10 17.842 2.090 0.596 0.858 0.889 0.889 CB 1.476 11 residues pruned to eliminate duplicates Z: 23 15.937 1.828 0.508 0.498 0.909 0.682 CB 1.359 23 residues pruned to eliminate duplicates Z: 7 5.854 1.907 0.328 0.530 0.833 0.333 CA 1.099 Z: 13 30.560 2.196 0.708 0.899 1.000 0.750 CB 1.682 13 residues pruned to eliminate duplicates Z: 21 19.371 2.016 0.532 0.584 0.900 0.600 CA 1.438 21 residues pruned to eliminate duplicates Z: 18 15.639 1.982 0.624 0.468 0.824 0.647 CB 1.479 20 residues pruned to eliminate duplicates Z: 16 26.807 2.083 0.788 0.894 1.000 0.733 CB 1.333 16 residues pruned to eliminate duplicates Z: 11 24.058 2.093 0.853 0.911 1.000 0.700 CB 1.390 12 residues pruned to eliminate duplicates Z: 8 5.145 1.913 0.311 0.578 1.000 1.000 CB 0.720 8 residues pruned to eliminate duplicates Z: 14 13.349 1.894 0.555 0.473 0.923 0.538 CA 1.400 14 residues pruned to eliminate duplicates Z: 8 19.633 2.079 0.610 0.837 1.000 1.000 CA 1.658 8 residues pruned to eliminate duplicates Z: 8 17.929 1.942 0.613 0.855 1.000 0.714 N 1.597 8 residues pruned to eliminate duplicates Z: 10 16.788 1.976 0.553 0.741 0.889 0.444 CB 1.654 10 residues pruned to eliminate duplicates Z: 14 23.117 2.112 0.578 0.880 0.923 0.846 CA 1.510 15 residues pruned to eliminate duplicates Z: 14 26.146 2.070 0.925 0.866 1.000 0.846 CA 1.332 15 residues pruned to eliminate duplicates Z: 11 17.179 2.110 0.480 0.885 1.000 0.600 CA 1.256 11 residues pruned to eliminate duplicates Z: 13 16.069 1.951 0.262 0.818 0.917 0.583 CB 1.559 13 residues pruned to eliminate duplicates Z: 15 31.799 2.137 1.016 0.906 1.000 0.857 CB 1.403 15 residues pruned to eliminate duplicates Z: 16 29.879 2.116 0.872 0.879 1.000 0.800 CB 1.412 16 residues pruned to eliminate duplicates Z: 17 25.114 2.014 0.975 0.885 0.938 0.625 CB 1.216 17 residues pruned to eliminate duplicates Z: 11 14.254 1.828 0.425 0.906 0.900 0.800 CA 1.367 Z: 11 18.810 2.015 0.636 0.911 0.900 0.800 CB 1.421 11 residues pruned to eliminate duplicates Z: 8 18.130 2.037 0.718 0.815 1.000 1.000 CB 1.489 9 residues pruned to eliminate duplicates Z: 12 15.285 1.963 0.441 0.903 1.000 0.818 CA 1.161 12 residues pruned to eliminate duplicates Z: 8 4.983 1.695 0.057 0.611 1.000 0.857 N 0.946 Z: 6 2.158 1.471 0.371 0.289 0.600 0.600 CB 1.011 Z: 12 24.086 2.204 0.857 0.923 1.000 0.727 CA 1.247 12 residues pruned to eliminate duplicates Z: 14 29.212 2.135 0.992 0.909 1.000 0.769 CB 1.351 14 residues pruned to eliminate duplicates Z: 25 13.674 1.864 0.466 0.488 0.833 0.583 CB 1.240 25 residues pruned to eliminate duplicates Z: 8 9.882 1.720 0.566 0.902 1.000 1.000 CA 0.989 Z: 10 7.599 1.798 0.285 0.417 0.889 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 11 10.748 1.754 0.432 0.751 0.800 0.500 CB 1.353 10 residues pruned to eliminate duplicates Z: 9 5.464 1.836 0.321 0.447 0.750 0.500 N 1.121 7 residues pruned to eliminate duplicates Z: 9 9.096 1.838 0.514 0.494 0.875 0.750 CB 1.329 Z: 16 26.473 2.109 0.728 0.883 0.933 0.733 CA 1.453 16 residues pruned to eliminate duplicates Z: 7 4.903 1.415 0.187 0.687 1.000 0.500 O 1.004 Z: 19 15.852 1.977 0.461 0.458 0.889 0.778 CB 1.519 19 residues pruned to eliminate duplicates Z: 8 8.783 1.657 0.446 0.888 1.000 0.571 CA 0.998 8 residues pruned to eliminate duplicates Z: 12 21.167 2.189 0.766 0.886 0.909 0.727 CA 1.310 11 residues pruned to eliminate duplicates Z: 10 9.700 1.894 0.232 0.483 0.889 0.444 CB 1.586 19 residues pruned to eliminate duplicates Z: 15 31.680 2.172 0.813 0.894 1.000 0.786 CB 1.543 15 residues pruned to eliminate duplicates Z: 15 31.385 2.048 1.114 0.781 1.000 0.429 CB 1.512 15 residues pruned to eliminate duplicates Z: 17 12.153 1.822 0.382 0.483 0.875 0.688 CB 1.403 17 residues pruned to eliminate duplicates Z: 9 8.054 1.709 0.210 0.661 0.875 0.500 CB 1.356 Z: 12 26.924 2.184 1.008 0.895 0.909 0.364 CA 1.460 12 residues pruned to eliminate duplicates Z: 7 14.269 2.046 1.008 0.842 0.833 0.667 CA 1.268 7 residues pruned to eliminate duplicates Z: 6 7.294 1.826 0.237 0.663 1.000 1.000 O 1.242 Z: 15 27.181 2.042 0.816 0.929 1.000 0.929 CA 1.371 15 residues pruned to eliminate duplicates Z: 8 4.990 1.719 -0.076 0.738 1.000 0.571 CB 0.959 Z: 15 18.795 1.865 0.919 0.864 0.857 0.643 CA 1.200 15 residues pruned to eliminate duplicates Z: 10 17.078 2.038 0.423 0.832 1.000 0.778 CB 1.473 10 residues pruned to eliminate duplicates Z: 15 28.610 1.984 0.869 0.901 1.000 0.857 CA 1.472 15 residues pruned to eliminate duplicates Z: 11 19.482 2.033 0.629 0.898 1.000 0.600 CB 1.330 11 residues pruned to eliminate duplicates Z: 10 21.424 2.212 0.702 0.904 1.000 1.000 CA 1.351 10 residues pruned to eliminate duplicates Z: 10 8.807 1.722 0.146 0.811 0.889 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 9 4.809 1.996 0.062 0.422 0.750 0.500 CB 1.159 9 residues pruned to eliminate duplicates Z: 8 4.635 1.495 0.550 0.343 0.857 0.571 CB 1.047 Z: 15 25.751 2.115 0.705 0.913 1.000 0.857 CB 1.351 15 residues pruned to eliminate duplicates Z: 11 16.447 1.981 0.466 0.882 1.000 0.800 CA 1.296 11 residues pruned to eliminate duplicates Z: 8 5.570 1.643 0.529 0.553 0.714 0.714 CB 1.114 8 residues pruned to eliminate duplicates Z: 8 7.957 1.968 0.304 0.594 0.857 0.714 CA 1.250 8 residues pruned to eliminate duplicates Z: 7 3.830 1.695 -0.075 0.577 1.000 0.667 CB 0.926 Z: 20 25.025 2.055 0.816 0.637 1.000 0.684 CA 1.352 19 residues pruned to eliminate duplicates Z: 16 28.397 2.117 0.757 0.924 1.000 0.867 CB 1.384 16 residues pruned to eliminate duplicates Z: 11 16.070 1.836 0.373 0.904 1.000 1.000 CA 1.436 11 residues pruned to eliminate duplicates Z: 12 23.364 2.111 0.452 0.888 1.000 0.818 CB 1.656 12 residues pruned to eliminate duplicates Z: 7 3.565 1.583 0.083 0.403 1.000 0.667 CB 0.941 Z: 9 9.632 1.547 0.714 0.852 0.875 0.625 CB 1.085 9 residues pruned to eliminate duplicates Z: 13 25.643 2.065 0.727 0.855 1.000 0.583 CB 1.532 13 residues pruned to eliminate duplicates Z: 6 4.484 1.549 0.527 0.651 1.000 1.000 CB 0.737 Z: 8 19.840 1.982 0.813 0.871 1.000 0.857 CB 1.522 8 residues pruned to eliminate duplicates Z: 9 5.185 1.575 0.043 0.677 1.000 0.500 N 0.948 Z: 9 13.438 2.095 0.039 0.847 1.000 0.750 CB 1.620 9 residues pruned to eliminate duplicates Z: 6 4.242 1.770 0.519 0.420 0.800 0.600 CA 0.959 6 residues pruned to eliminate duplicates Z: 7 11.155 2.018 0.427 0.833 0.833 0.667 N 1.425 7 residues pruned to eliminate duplicates Z: 8 8.827 1.947 0.612 0.497 0.857 0.714 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 7.859 1.805 0.223 0.757 0.625 0.250 N 1.602 8 residues pruned to eliminate duplicates Z: 10 15.993 1.951 0.635 0.795 1.000 0.889 CA 1.291 10 residues pruned to eliminate duplicates Z: 15 28.077 2.011 0.809 0.906 1.000 0.857 N 1.467 15 residues pruned to eliminate duplicates Z: 12 19.544 2.131 0.578 0.919 1.000 1.000 CA 1.235 12 residues pruned to eliminate duplicates Z: 10 7.540 1.748 0.348 0.503 0.889 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 12 11.265 1.721 0.322 0.843 0.909 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 8 8.378 1.728 0.775 0.667 0.714 0.429 CA 1.239 8 residues pruned to eliminate duplicates Z: 7 3.992 1.739 0.354 0.279 1.000 0.500 CB 0.888 7 residues pruned to eliminate duplicates Z: 7 6.116 1.788 0.227 0.541 1.000 0.667 CB 1.092 Z: 29 24.820 1.953 0.677 0.622 0.964 0.679 CB 1.324 38 residues pruned to eliminate duplicates Z: 12 18.959 1.977 0.480 0.854 1.000 1.000 CA 1.442 12 residues pruned to eliminate duplicates Z: 8 10.563 1.732 0.380 0.661 1.000 0.714 CB 1.439 8 residues pruned to eliminate duplicates Z: 9 13.810 1.676 0.972 0.889 1.000 0.625 CA 1.064 8 residues pruned to eliminate duplicates Z: 7 10.206 2.072 0.335 0.577 1.000 0.500 CB 1.398 8 residues pruned to eliminate duplicates Z: 6 5.161 1.447 1.085 0.426 0.800 0.600 N 1.033 6 residues pruned to eliminate duplicates Z: 8 7.343 1.765 0.516 0.278 1.000 0.429 CB 1.333 7 residues pruned to eliminate duplicates Z: 7 7.276 1.874 0.592 0.598 0.833 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 11 15.285 1.791 0.436 0.891 1.000 0.800 CB 1.351 11 residues pruned to eliminate duplicates Z: 11 24.107 2.134 0.706 0.882 1.000 0.700 CB 1.515 11 residues pruned to eliminate duplicates Z: 27 21.140 2.013 0.553 0.443 0.885 0.692 CB 1.589 27 residues pruned to eliminate duplicates Z: 26 17.509 1.807 0.702 0.420 0.840 0.640 CB 1.474 26 residues pruned to eliminate duplicates Z: 8 4.822 1.683 0.373 0.571 0.714 0.429 CA 1.032 8 residues pruned to eliminate duplicates Z: 13 8.627 1.707 0.699 0.480 0.750 0.417 CB 1.168 10 residues pruned to eliminate duplicates Z: 12 22.171 1.904 0.933 0.894 0.909 0.727 CB 1.433 11 residues pruned to eliminate duplicates Z: 8 3.513 1.538 0.234 0.548 0.857 0.429 CB 0.778 Z: 7 2.749 1.711 -0.204 0.367 0.833 0.500 CB 1.141 7 residues pruned to eliminate duplicates Z: 8 6.524 1.708 0.561 0.371 0.857 0.429 N 1.239 Z: 26 16.551 1.915 0.484 0.459 0.920 0.680 CB 1.320 26 residues pruned to eliminate duplicates Z: 11 10.993 1.753 0.188 0.774 1.000 0.400 CA 1.310 11 residues pruned to eliminate duplicates Z: 13 27.765 2.123 0.900 0.894 0.917 0.667 CB 1.555 13 residues pruned to eliminate duplicates Z: 10 5.128 1.757 0.228 0.742 0.556 0.333 CB 1.148 10 residues pruned to eliminate duplicates Z: 13 15.641 1.949 0.248 0.824 1.000 0.833 CB 1.402 13 residues pruned to eliminate duplicates Z: 7 4.648 1.803 0.421 0.604 0.667 0.667 CA 1.007 7 residues pruned to eliminate duplicates Z: 8 9.132 1.667 0.681 0.804 1.000 0.857 CA 0.945 8 residues pruned to eliminate duplicates Z: 16 23.081 1.977 0.644 0.867 1.000 0.867 CA 1.341 16 residues pruned to eliminate duplicates Z: 6 3.947 1.841 0.074 0.417 0.800 0.600 CA 1.218 Z: 12 10.633 1.715 0.572 0.599 1.000 0.636 CB 1.081 12 residues pruned to eliminate duplicates Z: 13 15.026 1.985 0.428 0.540 1.000 0.667 CB 1.471 13 residues pruned to eliminate duplicates Z: 15 10.364 1.716 0.465 0.452 0.929 0.786 CB 1.247 15 residues pruned to eliminate duplicates Z: 10 16.824 2.096 0.168 0.905 1.000 0.667 CB 1.630 10 residues pruned to eliminate duplicates Z: 9 6.721 1.799 0.398 0.542 0.875 0.625 CB 1.037 9 residues pruned to eliminate duplicates Z: 9 5.912 1.420 0.850 0.371 0.750 0.625 O 1.218 8 residues pruned to eliminate duplicates Z: 15 22.398 2.045 0.551 0.891 1.000 0.857 CA 1.357 15 residues pruned to eliminate duplicates Z: 11 14.228 1.812 0.266 0.844 1.000 0.800 CB 1.460 11 residues pruned to eliminate duplicates Z: 11 26.906 2.170 0.660 0.868 1.000 0.700 CA 1.727 11 residues pruned to eliminate duplicates Z: 8 3.088 1.385 0.571 0.384 0.857 0.286 N 0.708 Z: 8 4.660 1.734 0.696 0.719 0.857 0.714 CB 0.573 7 residues pruned to eliminate duplicates Z: 12 18.188 1.806 0.649 0.831 0.909 0.545 CB 1.522 12 residues pruned to eliminate duplicates Z: 12 23.234 2.124 0.748 0.673 1.000 0.636 CB 1.608 12 residues pruned to eliminate duplicates Z: 10 7.276 1.654 0.624 0.397 0.778 0.778 CB 1.294 10 residues pruned to eliminate duplicates Z: 12 6.908 1.688 0.360 0.462 0.818 0.545 CB 1.153 12 residues pruned to eliminate duplicates Z: 10 23.159 2.172 0.866 0.869 1.000 0.778 CB 1.391 10 residues pruned to eliminate duplicates Z: 20 11.863 1.904 0.399 0.442 0.895 0.579 CB 1.212 20 residues pruned to eliminate duplicates Z: 44 32.309 2.017 0.757 0.571 0.953 0.628 CA 1.362 36 residues pruned to eliminate duplicates Z: 18 29.236 2.034 0.815 0.800 1.000 0.588 CA 1.478 18 residues pruned to eliminate duplicates Z: 8 4.088 1.667 0.187 0.212 0.857 0.571 O 1.279 8 residues pruned to eliminate duplicates Z: 12 16.152 1.875 0.588 0.807 1.000 0.545 CA 1.251 12 residues pruned to eliminate duplicates Z: 10 13.893 1.991 0.165 0.896 1.000 0.889 CB 1.430 10 residues pruned to eliminate duplicates Z: 8 8.187 1.951 0.603 0.666 1.000 0.857 CB 0.849 7 residues pruned to eliminate duplicates Z: 12 5.785 1.611 0.418 0.518 0.727 0.455 CB 1.031 12 residues pruned to eliminate duplicates Z: 6 2.955 1.348 0.379 0.452 0.800 0.400 CB 0.934 Z: 9 10.508 1.694 0.672 0.883 1.000 0.875 CA 0.949 9 residues pruned to eliminate duplicates Z: 18 24.446 2.043 0.596 0.731 0.941 0.765 CA 1.569 16 residues pruned to eliminate duplicates Z: 11 19.555 2.035 0.450 0.921 1.000 0.900 CB 1.475 11 residues pruned to eliminate duplicates 7 1.386 1.552 0.248 0.561 0.833 0.667 CB 0.330 ? Z: 24 15.907 1.946 0.488 0.582 0.913 0.565 CB 1.159 24 residues pruned to eliminate duplicates Z: 8 3.832 1.663 0.948 0.395 0.714 0.571 CB 0.699 Z: 6 4.942 1.623 0.357 0.482 0.800 0.400 N 1.278 6 residues pruned to eliminate duplicates Z: 9 12.920 1.896 0.513 0.782 0.875 0.750 CB 1.419 9 residues pruned to eliminate duplicates Z: 8 10.649 1.588 0.944 0.822 1.000 0.714 CA 0.986 8 residues pruned to eliminate duplicates 7 1.900 1.564 0.345 0.348 0.500 0.333 CB 0.870 ? Z: 8 3.451 1.536 -0.116 0.463 1.000 0.857 CB 0.997 6 residues pruned to eliminate duplicates Z: 34 28.155 2.008 0.580 0.634 0.939 0.697 CB 1.451 34 residues pruned to eliminate duplicates Z: 24 22.254 1.956 0.580 0.657 0.913 0.652 CA 1.421 24 residues pruned to eliminate duplicates Z: 6 4.844 2.106 -0.115 0.747 1.000 0.800 CB 0.932 6 residues pruned to eliminate duplicates Z: 9 6.252 1.655 0.369 0.561 1.000 0.500 CB 0.920 Z: 6 2.448 1.172 0.528 0.434 0.800 0.400 N 0.819 Z: 12 4.567 1.648 0.206 0.250 0.909 0.364 N 1.016 5 residues pruned to eliminate duplicates Z: 11 10.068 1.722 0.643 0.415 0.900 0.400 N 1.367 11 residues pruned to eliminate duplicates Z: 12 21.613 2.142 0.952 0.916 0.909 0.636 CA 1.211 12 residues pruned to eliminate duplicates Z: 14 16.687 1.921 0.702 0.566 0.923 0.692 CB 1.440 14 residues pruned to eliminate duplicates Z: 13 12.477 1.785 0.698 0.619 0.917 0.750 CB 1.158 13 residues pruned to eliminate duplicates Z: 7 3.886 1.432 0.609 0.513 0.833 0.667 CB 0.815 Z: 10 11.317 1.924 0.735 0.871 0.889 0.333 CB 0.928 10 residues pruned to eliminate duplicates Z: 11 8.886 1.961 0.199 0.692 0.700 0.600 CB 1.433 11 residues pruned to eliminate duplicates Z: 11 16.413 2.004 0.635 0.813 0.900 0.700 CA 1.341 11 residues pruned to eliminate duplicates Z: 11 17.116 1.835 0.622 0.893 0.900 0.700 CA 1.450 12 residues pruned to eliminate duplicates Z: 6 4.961 1.842 0.080 0.562 0.800 0.400 CB 1.312 6 residues pruned to eliminate duplicates Z: 6 4.505 1.558 0.506 0.609 1.000 1.000 CA 0.775 Z: 9 2.854 1.488 0.243 0.530 0.875 0.500 CB 0.605 16 residues pruned to eliminate duplicates Z: 6 4.661 1.563 0.299 0.516 1.000 0.400 CA 1.011 6 residues pruned to eliminate duplicates Z: 9 5.761 1.576 0.323 0.593 0.875 0.750 CB 1.020 9 residues pruned to eliminate duplicates Z: 10 7.337 1.843 0.323 0.584 0.889 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 7 6.519 1.665 0.287 0.583 1.000 0.500 O 1.147 8 residues pruned to eliminate duplicates Z: 7 10.444 2.012 0.692 0.815 0.833 0.333 CA 1.143 7 residues pruned to eliminate duplicates Z: 10 3.958 1.565 0.282 0.422 0.778 0.333 CB 0.917 10 residues pruned to eliminate duplicates Z: 27 17.518 1.975 0.446 0.492 0.885 0.654 CB 1.371 27 residues pruned to eliminate duplicates Z: 17 10.608 1.863 0.475 0.420 0.750 0.562 CB 1.398 17 residues pruned to eliminate duplicates Z: 8 9.598 1.868 0.382 0.851 1.000 0.571 CB 1.040 Z: 13 8.742 1.708 0.741 0.593 0.917 0.750 CB 0.847 12 residues pruned to eliminate duplicates Z: 30 24.976 2.020 0.471 0.544 0.931 0.690 CB 1.606 30 residues pruned to eliminate duplicates Z: 9 2.598 1.401 0.569 0.372 0.750 0.500 CB 0.639 Z: 9 10.911 1.830 0.397 0.590 1.000 0.625 CA 1.384 14 residues pruned to eliminate duplicates Z: 10 7.819 1.769 0.228 0.632 0.889 0.667 CB 1.194 Z: 25 27.938 2.024 0.753 0.554 0.958 0.750 CA 1.591 25 residues pruned to eliminate duplicates Z: 34 26.203 1.950 0.628 0.549 0.939 0.636 CA 1.458 34 residues pruned to eliminate duplicates Z: 9 2.554 1.392 0.544 0.346 0.750 0.375 CB 0.663 Z: 15 17.285 1.958 0.759 0.760 0.929 0.643 CA 1.147 15 residues pruned to eliminate duplicates Z: 6 11.779 1.837 0.649 0.761 1.000 0.800 CA 1.379 Z: 12 13.058 1.943 0.405 0.512 1.000 0.636 CB 1.425 12 residues pruned to eliminate duplicates Z: 6 5.133 1.805 0.440 0.286 0.800 0.600 CA 1.405 6 residues pruned to eliminate duplicates Z: 6 5.325 1.778 0.493 0.193 1.000 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 6 4.483 1.639 0.134 0.613 0.800 0.600 CB 1.211 Z: 6 4.405 1.541 0.780 0.668 0.800 0.800 CB 0.769 6 residues pruned to eliminate duplicates Z: 12 20.525 1.986 0.544 0.901 1.000 0.818 CA 1.441 12 residues pruned to eliminate duplicates Z: 15 10.213 1.757 0.458 0.413 0.857 0.500 CB 1.362 15 residues pruned to eliminate duplicates Z: 13 11.046 1.753 0.724 0.449 0.833 0.417 CB 1.335 13 residues pruned to eliminate duplicates 6 1.942 1.380 0.332 0.298 0.600 0.400 O 0.987 ? Z: 10 6.322 1.603 0.677 0.396 0.778 0.667 O 1.125 10 residues pruned to eliminate duplicates Z: 16 11.637 1.904 0.601 0.424 0.733 0.600 CB 1.454 16 residues pruned to eliminate duplicates Z: 7 6.399 1.612 0.200 0.692 0.833 0.667 N 1.360 17 residues pruned to eliminate duplicates Z: 28 17.209 1.809 0.569 0.515 0.963 0.519 CB 1.194 28 residues pruned to eliminate duplicates Z: 18 13.408 1.751 0.625 0.550 0.941 0.647 CB 1.156 18 residues pruned to eliminate duplicates Z: 9 11.633 1.971 0.458 0.804 0.875 0.625 CB 1.254 8 residues pruned to eliminate duplicates Z: 6 5.341 1.701 0.452 0.628 0.800 0.400 CA 1.072 7 residues pruned to eliminate duplicates Z: 9 5.127 1.565 0.126 0.729 1.000 0.750 CB 0.837 9 residues pruned to eliminate duplicates Z: 7 3.541 1.122 0.957 0.626 1.000 0.667 CB 0.585 Z: 8 4.900 1.653 -0.080 0.625 0.857 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 12 20.471 1.958 1.038 0.908 1.000 0.727 CA 1.098 12 residues pruned to eliminate duplicates Z: 6 3.490 1.445 0.499 0.434 0.800 0.600 CB 0.964 Z: 17 15.192 1.923 0.775 0.505 0.812 0.750 CB 1.363 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.324 1.301 0.193 0.407 1.000 0.600 O 1.056 6 residues pruned to eliminate duplicates Z: 9 4.920 1.570 0.167 0.399 0.875 0.625 CB 1.206 6 residues pruned to eliminate duplicates Z: 6 5.258 1.748 0.389 0.576 0.800 0.400 CB 1.124 Z: 7 10.884 2.065 0.693 0.668 0.833 0.500 CB 1.305 7 residues pruned to eliminate duplicates Z: 43 32.543 2.005 0.730 0.643 0.905 0.643 CA 1.400 43 residues pruned to eliminate duplicates Z: 44 31.381 1.987 0.728 0.579 0.930 0.581 CA 1.388 43 residues pruned to eliminate duplicates Z: 9 12.721 1.803 0.987 0.796 1.000 0.500 CA 0.969 9 residues pruned to eliminate duplicates Z: 8 12.859 1.890 0.966 0.862 0.857 0.714 CA 1.120 8 residues pruned to eliminate duplicates Z: 9 12.056 1.979 0.742 0.759 1.000 0.625 CA 0.982 9 residues pruned to eliminate duplicates Z: 44 29.541 1.998 0.511 0.646 0.953 0.605 CA 1.365 44 residues pruned to eliminate duplicates Z: 9 6.954 1.878 0.566 0.473 0.875 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 9 7.681 1.970 0.373 0.521 0.750 0.625 CB 1.311 9 residues pruned to eliminate duplicates Z: 8 7.696 1.920 0.619 0.496 1.000 0.429 CB 0.940 8 residues pruned to eliminate duplicates Z: 15 9.185 1.640 0.661 0.419 0.929 0.429 CB 1.056 16 residues pruned to eliminate duplicates Z: 6 4.422 1.690 0.469 0.333 1.000 0.400 CA 0.956 6 residues pruned to eliminate duplicates Z: 13 7.241 1.739 0.770 0.441 0.833 0.583 CB 0.866 13 residues pruned to eliminate duplicates Z: 10 10.465 1.885 0.880 0.606 0.889 0.778 CB 1.002 10 residues pruned to eliminate duplicates Z: 11 10.573 1.822 0.876 0.552 0.800 0.600 CB 1.162 11 residues pruned to eliminate duplicates Z: 9 10.589 1.956 0.650 0.621 0.875 0.750 CB 1.182 9 residues pruned to eliminate duplicates Z: 18 27.785 2.025 0.823 0.793 1.000 0.824 CA 1.411 18 residues pruned to eliminate duplicates Z: 18 20.759 2.002 0.871 0.752 0.765 0.706 CA 1.403 18 residues pruned to eliminate duplicates Z: 19 28.453 1.995 0.720 0.798 1.000 0.778 CA 1.506 17 residues pruned to eliminate duplicates Z: 15 24.058 2.027 0.912 0.846 0.929 0.786 CA 1.327 17 residues pruned to eliminate duplicates Z: 15 28.815 2.078 0.967 0.896 0.929 0.643 CA 1.453 15 residues pruned to eliminate duplicates Z: 19 24.656 2.003 0.773 0.772 0.889 0.667 CA 1.448 19 residues pruned to eliminate duplicates Z: 16 25.974 2.062 1.069 0.799 0.933 0.600 CB 1.297 16 residues pruned to eliminate duplicates Z: 21 25.343 1.921 0.790 0.754 0.900 0.600 CB 1.460 21 residues pruned to eliminate duplicates Z: 16 23.790 2.038 0.977 0.806 0.867 0.733 CB 1.347 16 residues pruned to eliminate duplicates Z: 20 23.197 1.961 0.771 0.798 0.895 0.526 CB 1.319 20 residues pruned to eliminate duplicates Z: 18 24.011 2.012 0.855 0.791 0.882 0.529 CB 1.370 18 residues pruned to eliminate duplicates Z: 17 28.161 2.106 0.785 0.791 0.938 0.688 CB 1.548 17 residues pruned to eliminate duplicates Z: 19 28.973 2.019 0.932 0.783 0.889 0.556 CA 1.535 19 residues pruned to eliminate duplicates Z: 19 27.428 2.009 0.888 0.787 0.889 0.667 CB 1.490 19 residues pruned to eliminate duplicates Z: 18 26.176 2.058 0.785 0.789 0.882 0.647 CA 1.519 18 residues pruned to eliminate duplicates Z: 19 27.090 1.971 0.868 0.772 0.944 0.667 CB 1.443 19 residues pruned to eliminate duplicates Z: 12 5.078 1.673 0.499 0.274 0.727 0.545 CB 1.084 8 residues pruned to eliminate duplicates Z: 6 2.169 1.221 0.716 0.261 1.000 0.200 CA 0.608 6 residues pruned to eliminate duplicates Z: 8 6.717 1.955 0.576 0.443 0.857 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 8 5.428 1.956 0.695 0.371 0.714 0.429 CB 0.995 8 residues pruned to eliminate duplicates Z: 18 15.367 1.973 0.606 0.501 0.882 0.588 CB 1.332 22 residues pruned to eliminate duplicates Z: 11 15.682 1.913 0.775 0.724 0.900 0.500 CA 1.325 11 residues pruned to eliminate duplicates Z: 10 20.454 2.048 0.657 0.785 1.000 0.778 CA 1.564 10 residues pruned to eliminate duplicates Z: 9 21.047 2.097 0.652 0.893 1.000 0.625 CA 1.541 9 residues pruned to eliminate duplicates Z: 11 16.839 2.036 0.729 0.769 0.800 0.700 CA 1.490 11 residues pruned to eliminate duplicates Z: 11 17.477 2.014 0.743 0.804 0.800 0.400 CB 1.509 11 residues pruned to eliminate duplicates Z: 12 12.650 1.962 0.351 0.613 0.909 0.364 CA 1.422 12 residues pruned to eliminate duplicates Z: 12 13.548 1.976 0.715 0.578 0.727 0.545 CA 1.538 12 residues pruned to eliminate duplicates Z: 10 15.556 2.107 0.158 0.890 1.000 0.889 CA 1.530 10 residues pruned to eliminate duplicates Z: 14 19.180 1.967 0.711 0.703 1.000 0.769 CA 1.314 10 residues pruned to eliminate duplicates Z: 12 25.430 2.012 1.004 0.791 1.000 0.727 CA 1.472 12 residues pruned to eliminate duplicates Z: 15 19.665 1.958 0.607 0.732 1.000 0.714 CB 1.356 15 residues pruned to eliminate duplicates Z: 10 13.552 1.845 0.655 0.778 1.000 0.667 CA 1.158 10 residues pruned to eliminate duplicates Z: 9 9.008 1.726 0.389 0.870 0.875 0.625 CA 1.108 9 residues pruned to eliminate duplicates Z: 11 10.469 1.770 0.520 0.594 0.900 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 11 10.446 1.711 0.586 0.682 0.900 0.600 CA 1.145 11 residues pruned to eliminate duplicates Z: 9 13.416 1.911 0.666 0.651 1.000 0.500 CA 1.294 9 residues pruned to eliminate duplicates Z: 10 15.890 1.842 0.901 0.773 1.000 0.778 CA 1.188 10 residues pruned to eliminate duplicates Z: 9 12.610 1.732 0.996 0.812 0.875 0.625 CA 1.123 9 residues pruned to eliminate duplicates Z: 9 11.047 1.734 0.797 0.861 0.875 0.625 CA 1.053 9 residues pruned to eliminate duplicates Z: 12 12.723 1.669 0.911 0.775 0.909 0.545 CA 1.038 12 residues pruned to eliminate duplicates Z: 21 16.240 2.037 0.480 0.526 0.850 0.700 CA 1.382 21 residues pruned to eliminate duplicates Z: 17 26.336 2.176 0.822 0.646 1.000 0.750 CA 1.448 19 residues pruned to eliminate duplicates Z: 6 2.416 1.650 0.271 0.263 0.800 0.600 CA 0.844 6 residues pruned to eliminate duplicates Z: 19 23.140 2.093 0.665 0.593 1.000 0.722 CB 1.432 19 residues pruned to eliminate duplicates Z: 18 24.322 2.093 0.746 0.644 0.941 0.647 CA 1.499 18 residues pruned to eliminate duplicates Z: 22 22.131 1.991 0.894 0.525 0.952 0.476 CB 1.312 27 residues pruned to eliminate duplicates Z: 12 23.746 2.193 0.888 0.876 0.909 0.636 CA 1.382 12 residues pruned to eliminate duplicates Z: 18 26.415 2.129 0.917 0.590 0.941 0.353 CB 1.530 19 residues pruned to eliminate duplicates Z: 13 25.326 2.149 1.031 0.861 0.917 0.417 CA 1.343 12 residues pruned to eliminate duplicates Z: 12 26.565 2.221 1.106 0.896 0.909 0.455 CA 1.349 12 residues pruned to eliminate duplicates Z: 20 25.748 2.074 0.952 0.608 0.947 0.579 CB 1.390 19 residues pruned to eliminate duplicates Z: 10 17.611 2.037 1.091 0.821 1.000 0.778 CA 1.044 10 residues pruned to eliminate duplicates Z: 18 27.116 2.126 0.904 0.667 0.941 0.353 CB 1.479 20 residues pruned to eliminate duplicates Z: 12 23.468 2.224 1.107 0.871 0.818 0.455 CA 1.346 12 residues pruned to eliminate duplicates Z: 18 26.507 2.074 0.867 0.674 0.941 0.412 CA 1.503 18 residues pruned to eliminate duplicates Z: 18 23.066 2.055 0.958 0.661 0.824 0.294 CB 1.454 18 residues pruned to eliminate duplicates Z: 8 9.271 1.859 0.175 0.659 1.000 0.714 CB 1.384 9 residues pruned to eliminate duplicates Z: 6 3.832 1.407 0.449 0.486 1.000 0.600 N 0.853 6 residues pruned to eliminate duplicates Z: 10 7.314 1.644 0.391 0.506 0.889 0.444 CB 1.192 9 residues pruned to eliminate duplicates Z: 9 19.102 1.945 0.872 0.794 1.000 0.500 CB 1.433 9 residues pruned to eliminate duplicates Z: 8 18.776 1.978 0.876 0.808 1.000 0.857 CB 1.462 8 residues pruned to eliminate duplicates Z: 17 21.006 1.981 0.745 0.659 0.938 0.688 CB 1.397 17 residues pruned to eliminate duplicates Z: 14 18.763 2.104 0.760 0.659 0.846 0.692 CB 1.434 14 residues pruned to eliminate duplicates Z: 15 22.605 2.035 0.628 0.642 1.000 0.571 CB 1.596 16 residues pruned to eliminate duplicates Z: 8 21.098 2.106 0.728 0.791 1.000 0.857 CA 1.697 8 residues pruned to eliminate duplicates Z: 18 17.688 1.940 0.730 0.535 0.882 0.529 CB 1.399 18 residues pruned to eliminate duplicates Z: 17 21.896 2.026 0.556 0.678 1.000 0.688 CB 1.474 16 residues pruned to eliminate duplicates Z: 6 4.908 1.521 0.540 0.281 1.000 0.400 CB 1.199 Z: 6 3.493 1.455 0.757 0.282 0.800 0.600 CB 0.976 6 residues pruned to eliminate duplicates Z: 17 10.806 1.918 0.562 0.352 0.750 0.500 CB 1.412 17 residues pruned to eliminate duplicates Z: 8 8.387 1.920 0.960 0.441 0.857 0.714 CB 1.044 8 residues pruned to eliminate duplicates Z: 14 13.545 1.971 0.763 0.521 0.769 0.692 CB 1.377 14 residues pruned to eliminate duplicates Z: 23 12.879 1.916 0.645 0.418 0.773 0.636 CB 1.229 23 residues pruned to eliminate duplicates Z: 11 12.548 1.877 0.572 0.716 0.800 0.700 CB 1.382 10 residues pruned to eliminate duplicates Z: 12 16.078 1.778 0.509 0.852 1.000 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 12 15.000 1.792 0.367 0.894 1.000 0.818 CB 1.324 12 residues pruned to eliminate duplicates Z: 12 17.577 1.801 0.496 0.892 1.000 0.818 CB 1.414 12 residues pruned to eliminate duplicates Z: 12 15.508 1.812 0.668 0.719 1.000 0.545 CB 1.269 13 residues pruned to eliminate duplicates Z: 11 15.909 1.836 0.472 0.897 1.000 0.700 CB 1.333 11 residues pruned to eliminate duplicates Z: 12 11.078 1.833 0.350 0.721 0.818 0.636 CB 1.351 12 residues pruned to eliminate duplicates Z: 13 12.949 1.749 0.533 0.731 0.917 0.750 CB 1.235 13 residues pruned to eliminate duplicates Z: 12 15.372 1.805 0.730 0.796 0.818 0.182 CB 1.399 12 residues pruned to eliminate duplicates Z: 11 25.094 2.117 0.966 0.901 1.000 0.500 CA 1.361 18 residues pruned to eliminate duplicates Z: 12 22.546 1.967 0.887 0.904 1.000 0.727 CA 1.305 12 residues pruned to eliminate duplicates Z: 12 18.276 2.030 0.841 0.810 0.909 0.455 CB 1.239 12 residues pruned to eliminate duplicates Z: 13 17.141 1.986 0.785 0.660 0.917 0.417 CA 1.313 13 residues pruned to eliminate duplicates Z: 10 17.900 2.206 0.784 0.832 0.889 0.556 CA 1.280 11 residues pruned to eliminate duplicates Z: 12 21.011 1.972 0.833 0.900 1.000 0.636 CA 1.252 12 residues pruned to eliminate duplicates Z: 12 18.634 2.105 0.981 0.717 0.818 0.455 CB 1.353 12 residues pruned to eliminate duplicates Z: 13 13.802 1.957 0.896 0.635 0.750 0.250 CA 1.261 13 residues pruned to eliminate duplicates Z: 12 20.036 1.998 0.957 0.877 1.000 0.545 CA 1.122 12 residues pruned to eliminate duplicates Z: 30 29.729 2.086 0.536 0.708 0.931 0.552 CA 1.532 29 residues pruned to eliminate duplicates Z: 13 15.453 1.879 0.749 0.772 0.833 0.083 CA 1.280 13 residues pruned to eliminate duplicates Z: 17 28.453 2.192 0.664 0.720 0.938 0.750 CA 1.705 17 residues pruned to eliminate duplicates Z: 28 18.995 1.892 0.418 0.578 0.889 0.741 CB 1.422 28 residues pruned to eliminate duplicates Z: 19 25.550 2.061 0.568 0.714 0.944 0.833 CA 1.625 19 residues pruned to eliminate duplicates Z: 19 24.713 2.054 0.505 0.708 1.000 0.722 CB 1.561 19 residues pruned to eliminate duplicates Z: 12 15.193 2.137 0.606 0.411 1.000 0.636 CA 1.465 12 residues pruned to eliminate duplicates Z: 18 21.370 2.130 0.319 0.647 0.941 0.647 CA 1.710 18 residues pruned to eliminate duplicates Z: 18 23.107 2.167 0.537 0.622 0.882 0.706 CA 1.700 18 residues pruned to eliminate duplicates Z: 19 26.181 2.155 0.496 0.663 1.000 0.778 CA 1.646 19 residues pruned to eliminate duplicates Z: 19 24.814 2.072 0.695 0.602 0.944 0.611 CA 1.600 19 residues pruned to eliminate duplicates Z: 19 29.152 2.116 0.810 0.623 0.944 0.778 CB 1.691 17 residues pruned to eliminate duplicates Z: 14 29.203 2.119 0.785 0.892 1.000 0.846 CA 1.538 16 residues pruned to eliminate duplicates Z: 13 25.690 2.167 0.622 0.912 0.917 0.833 N 1.631 13 residues pruned to eliminate duplicates Z: 19 27.003 2.080 0.738 0.668 0.889 0.611 CB 1.696 19 residues pruned to eliminate duplicates Z: 8 4.219 1.473 1.037 0.322 0.714 0.571 CA 0.905 8 residues pruned to eliminate duplicates Z: 19 27.650 2.084 0.933 0.628 0.833 0.611 CB 1.722 19 residues pruned to eliminate duplicates Z: 20 32.856 2.064 0.922 0.682 1.000 0.684 CB 1.608 20 residues pruned to eliminate duplicates Z: 31 31.777 2.016 0.663 0.714 1.000 0.567 CB 1.426 45 residues pruned to eliminate duplicates Z: 6 6.330 1.564 0.633 0.443 1.000 0.600 CA 1.175 6 residues pruned to eliminate duplicates Z: 44 25.151 1.906 0.560 0.587 0.837 0.628 CA 1.417 28 residues pruned to eliminate duplicates Z: 6 5.619 1.736 0.520 0.369 1.000 0.600 CA 1.096 6 residues pruned to eliminate duplicates Z: 28 27.248 2.107 0.463 0.686 0.963 0.593 CB 1.490 28 residues pruned to eliminate duplicates Z: 29 28.263 2.076 0.705 0.678 0.893 0.714 CB 1.435 29 residues pruned to eliminate duplicates Z: 29 30.295 2.043 0.758 0.654 0.964 0.679 CB 1.432 29 residues pruned to eliminate duplicates Z: 29 28.781 2.040 0.685 0.629 0.964 0.536 CB 1.454 29 residues pruned to eliminate duplicates Z: 28 31.522 2.131 0.711 0.656 0.926 0.667 CA 1.555 28 residues pruned to eliminate duplicates Z: 27 31.588 2.148 0.639 0.684 0.962 0.769 CA 1.546 27 residues pruned to eliminate duplicates Z: 28 25.177 2.136 0.497 0.607 0.889 0.667 CB 1.541 28 residues pruned to eliminate duplicates Z: 28 29.310 2.092 0.760 0.664 0.963 0.630 CB 1.366 28 residues pruned to eliminate duplicates Z: 27 33.155 2.145 0.591 0.733 1.000 0.654 CB 1.545 27 residues pruned to eliminate duplicates Z: 34 28.776 2.047 0.657 0.573 0.909 0.636 CB 1.513 34 residues pruned to eliminate duplicates Z: 26 33.247 2.190 0.665 0.653 1.000 0.720 CB 1.582 26 residues pruned to eliminate duplicates Z: 27 28.754 2.110 0.647 0.649 0.962 0.577 CB 1.468 27 residues pruned to eliminate duplicates Z: 29 28.033 2.073 0.613 0.627 0.929 0.571 CB 1.513 29 residues pruned to eliminate duplicates Z: 26 28.954 2.167 0.568 0.682 0.920 0.720 CA 1.568 26 residues pruned to eliminate duplicates Z: 29 23.924 2.064 0.439 0.590 0.929 0.679 CA 1.504 29 residues pruned to eliminate duplicates Z: 29 25.646 2.027 0.625 0.573 0.964 0.643 CB 1.422 29 residues pruned to eliminate duplicates Z: 25 27.680 2.164 0.505 0.656 1.000 0.750 CA 1.501 25 residues pruned to eliminate duplicates Z: 27 27.799 2.115 0.632 0.605 0.962 0.692 CA 1.486 27 residues pruned to eliminate duplicates Z: 27 25.387 2.124 0.514 0.613 1.000 0.654 CA 1.391 27 residues pruned to eliminate duplicates Z: 28 20.181 2.059 0.461 0.503 0.889 0.519 CA 1.448 28 residues pruned to eliminate duplicates Z: 26 23.191 2.099 0.620 0.542 0.920 0.640 CA 1.422 26 residues pruned to eliminate duplicates Z: 27 23.887 2.083 0.488 0.610 0.962 0.654 CA 1.417 27 residues pruned to eliminate duplicates Z: 30 20.314 1.992 0.410 0.533 0.862 0.552 CB 1.509 30 residues pruned to eliminate duplicates Z: 20 34.476 2.190 0.648 0.708 1.000 0.842 CA 1.814 20 residues pruned to eliminate duplicates Z: 20 37.663 2.211 0.702 0.737 1.000 0.737 CA 1.856 20 residues pruned to eliminate duplicates Z: 42 26.223 1.909 0.563 0.516 0.927 0.683 CB 1.458 42 residues pruned to eliminate duplicates Z: 31 26.652 1.999 0.721 0.590 0.833 0.667 CB 1.558 31 residues pruned to eliminate duplicates Z: 35 27.869 1.985 0.541 0.548 0.941 0.706 CA 1.585 35 residues pruned to eliminate duplicates Z: 47 29.823 1.968 0.479 0.602 0.913 0.630 CB 1.502 47 residues pruned to eliminate duplicates Z: 49 30.815 1.935 0.642 0.586 0.896 0.646 CB 1.438 53 residues pruned to eliminate duplicates Z: 6 4.378 1.841 0.195 0.309 0.800 0.800 CA 1.376 6 residues pruned to eliminate duplicates Z: 37 28.861 1.959 0.624 0.531 0.944 0.611 CA 1.553 37 residues pruned to eliminate duplicates Z: 27 26.874 2.094 0.582 0.604 0.923 0.654 CB 1.560 27 residues pruned to eliminate duplicates Z: 36 23.715 1.935 0.516 0.477 0.943 0.600 CB 1.484 36 residues pruned to eliminate duplicates Z: 36 29.676 1.958 0.571 0.564 0.971 0.743 CB 1.578 36 residues pruned to eliminate duplicates Z: 30 28.266 2.013 0.635 0.581 0.931 0.690 CA 1.584 30 residues pruned to eliminate duplicates Z: 51 28.308 1.894 0.491 0.559 0.920 0.540 CB 1.455 51 residues pruned to eliminate duplicates Z: 28 22.997 2.016 0.512 0.561 0.852 0.667 CB 1.606 28 residues pruned to eliminate duplicates Z: 53 27.770 1.904 0.553 0.541 0.846 0.596 CB 1.480 53 residues pruned to eliminate duplicates Z: 23 28.778 2.140 0.617 0.662 0.909 0.727 CB 1.678 23 residues pruned to eliminate duplicates Z: 34 28.611 1.987 0.492 0.572 0.970 0.727 CB 1.617 34 residues pruned to eliminate duplicates Z: 51 30.664 2.064 0.372 0.580 0.960 0.720 CB 1.477 51 residues pruned to eliminate duplicates Z: 42 31.706 2.001 0.530 0.557 0.951 0.634 CB 1.608 43 residues pruned to eliminate duplicates Z: 12 15.924 2.070 0.263 0.706 0.909 0.636 CB 1.676 12 residues pruned to eliminate duplicates Z: 13 16.664 2.062 0.374 0.697 0.833 0.750 CA 1.702 13 residues pruned to eliminate duplicates Z: 14 15.117 1.998 0.172 0.678 0.923 0.769 CA 1.646 14 residues pruned to eliminate duplicates Z: 50 31.064 1.951 0.452 0.570 0.939 0.694 CA 1.560 50 residues pruned to eliminate duplicates Z: 55 31.906 1.940 0.501 0.547 0.926 0.685 CB 1.538 55 residues pruned to eliminate duplicates Z: 19 11.834 1.850 0.311 0.547 0.778 0.444 CB 1.412 14 residues pruned to eliminate duplicates Z: 11 14.650 2.011 0.351 0.808 0.900 0.700 CA 1.448 11 residues pruned to eliminate duplicates Z: 42 29.719 2.045 0.455 0.538 0.951 0.683 CB 1.581 42 residues pruned to eliminate duplicates Z: 14 17.598 1.941 0.520 0.650 0.923 0.615 CB 1.559 14 residues pruned to eliminate duplicates Z: 16 12.716 1.915 0.490 0.595 0.867 0.533 CB 1.212 16 residues pruned to eliminate duplicates Z: 41 32.562 2.023 0.655 0.572 0.950 0.650 CB 1.510 46 residues pruned to eliminate duplicates Z: 6 5.895 1.781 1.147 0.268 0.800 0.400 CA 1.122 6 residues pruned to eliminate duplicates Z: 13 22.896 2.016 0.829 0.648 1.000 0.833 CB 1.562 13 residues pruned to eliminate duplicates Z: 13 22.320 2.056 0.831 0.622 1.000 0.750 CB 1.525 13 residues pruned to eliminate duplicates Z: 13 25.386 2.073 0.924 0.690 1.000 0.667 CB 1.544 13 residues pruned to eliminate duplicates Z: 12 24.635 2.131 0.816 0.728 0.909 0.909 CB 1.720 12 residues pruned to eliminate duplicates Z: 11 19.747 2.096 0.987 0.535 0.900 0.800 CB 1.610 11 residues pruned to eliminate duplicates Z: 11 13.731 2.055 0.695 0.494 0.800 0.600 CB 1.567 11 residues pruned to eliminate duplicates Z: 10 19.687 2.146 0.840 0.610 0.889 0.778 CA 1.685 10 residues pruned to eliminate duplicates Z: 19 18.410 2.044 0.544 0.502 0.833 0.667 CB 1.647 19 residues pruned to eliminate duplicates Z: 9 6.926 1.930 0.436 0.428 0.875 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 18 21.590 2.035 0.775 0.524 0.882 0.824 CB 1.604 18 residues pruned to eliminate duplicates Z: 9 11.995 1.951 0.424 0.570 0.875 0.750 CA 1.631 9 residues pruned to eliminate duplicates Z: 8 11.005 1.860 0.484 0.636 0.857 0.714 CB 1.547 8 residues pruned to eliminate duplicates Z: 15 8.687 1.887 0.182 0.579 0.714 0.500 CB 1.352 26 residues pruned to eliminate duplicates Z: 6 3.018 1.595 0.383 0.380 0.600 0.600 CB 1.159 6 residues pruned to eliminate duplicates Z: 8 5.313 2.100 0.002 0.478 0.857 0.429 CB 1.138 7 residues pruned to eliminate duplicates Z: 7 6.197 1.793 0.241 0.801 1.000 0.833 CB 0.873 7 residues pruned to eliminate duplicates Z: 7 7.306 1.719 0.761 0.744 0.833 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 6.299 1.643 0.620 0.703 0.800 0.400 CB 1.100 6 residues pruned to eliminate duplicates Z: 21 26.900 2.061 0.797 0.563 1.000 0.600 CA 1.527 22 residues pruned to eliminate duplicates Z: 6 4.479 1.924 0.444 0.355 0.600 0.400 CA 1.406 Z: 7 5.076 1.437 0.701 0.466 0.833 0.500 CB 1.053 Z: 6 7.433 1.739 0.379 0.487 1.000 1.000 CB 1.405 7 residues pruned to eliminate duplicates Z: 14 9.274 1.838 0.229 0.622 0.769 0.538 CA 1.320 14 residues pruned to eliminate duplicates Z: 21 18.874 1.953 0.505 0.591 0.850 0.650 CA 1.549 27 residues pruned to eliminate duplicates Z: 21 20.737 1.999 0.352 0.617 0.950 0.800 CB 1.617 21 residues pruned to eliminate duplicates Z: 19 23.136 2.066 0.537 0.649 0.889 0.778 CB 1.682 19 residues pruned to eliminate duplicates Z: 21 23.356 1.982 0.581 0.583 0.950 0.850 CB 1.621 21 residues pruned to eliminate duplicates Z: 20 23.665 1.959 0.617 0.644 0.947 0.737 CA 1.581 20 residues pruned to eliminate duplicates Z: 21 21.006 1.937 0.645 0.608 0.950 0.700 CB 1.400 21 residues pruned to eliminate duplicates Z: 18 24.166 2.035 0.461 0.706 1.000 0.647 CB 1.635 18 residues pruned to eliminate duplicates Z: 12 15.656 1.934 0.735 0.644 0.909 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 21 24.988 2.021 0.625 0.648 0.950 0.700 CB 1.560 21 residues pruned to eliminate duplicates Z: 23 22.794 1.915 0.760 0.604 0.909 0.682 CB 1.437 23 residues pruned to eliminate duplicates 329 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 10 F: 14 G: 23 H: 10 I: 17 J: 9 K: 11 L: 28 M: 60 N: 60 O: 25 P: 37 CC for partial structure against native data = 30.36 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.475, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2429 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 508 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 36.725 2.243 1.018 0.926 1.000 0.733 CB 1.469 B: 17 26.726 2.166 0.748 0.891 0.938 0.875 CB 1.353 17 residues pruned to eliminate duplicates C: 16 37.754 2.266 0.963 0.915 1.000 0.667 CB 1.549 16 residues pruned to eliminate duplicates D: 10 19.311 2.267 0.352 0.881 1.000 0.667 CB 1.520 E: 12 19.489 2.034 0.403 0.912 1.000 1.000 CB 1.458 F: 13 25.920 2.245 0.512 0.862 1.000 0.750 CA 1.619 G: 33 24.087 2.025 0.349 0.524 0.906 0.469 CB 1.679 22 residues pruned to eliminate duplicates H: 10 18.276 2.255 0.205 0.868 1.000 0.778 CB 1.639 10 residues pruned to eliminate duplicates I: 12 25.756 2.267 0.598 0.857 0.909 0.818 CA 1.737 13 residues pruned to eliminate duplicates J: 13 21.193 1.884 0.559 0.919 1.000 0.833 N 1.468 K: 20 20.205 1.974 0.592 0.479 0.947 0.526 CB 1.590 L: 10 16.930 2.254 0.478 0.835 0.778 0.556 CB 1.632 10 residues pruned to eliminate duplicates M: 30 14.956 1.921 0.415 0.454 0.759 0.483 CA 1.412 N: 10 17.192 2.219 0.223 0.903 0.889 0.778 CB 1.693 10 residues pruned to eliminate duplicates O: 12 17.074 1.949 0.264 0.895 1.000 0.727 CA 1.498 12 residues pruned to eliminate duplicates P: 11 21.587 2.217 0.868 0.854 0.900 0.700 CA 1.352 Q: 11 14.009 2.103 0.037 0.807 1.000 0.700 CA 1.555 11 residues pruned to eliminate duplicates R: 11 21.547 2.087 0.362 0.909 1.000 0.900 CB 1.701 11 residues pruned to eliminate duplicates S: 14 20.297 2.110 0.266 0.900 1.000 0.923 CA 1.505 14 residues pruned to eliminate duplicates T: 27 25.274 2.026 0.587 0.533 0.923 0.577 CA 1.616 17 residues pruned to eliminate duplicates U: 26 25.577 2.080 0.763 0.465 0.880 0.520 CB 1.642 26 residues pruned to eliminate duplicates V: 11 27.000 2.085 1.014 0.697 1.000 0.900 CB 1.699 W: 14 26.090 2.092 0.658 0.840 1.000 0.769 CA 1.557 13 residues pruned to eliminate duplicates X: 11 16.360 2.007 0.474 0.912 1.000 0.800 CA 1.238 Y: 29 21.150 1.990 0.532 0.465 0.821 0.500 CA 1.654 29 residues pruned to eliminate duplicates Z: 18 26.248 2.142 0.882 0.864 0.941 0.882 CB 1.230 18 residues pruned to eliminate duplicates Z: 12 27.657 2.124 0.847 0.889 1.000 0.455 CB 1.531 11 residues pruned to eliminate duplicates Z: 12 20.689 2.121 0.616 0.898 0.909 0.727 CA 1.431 12 residues pruned to eliminate duplicates Z: 13 16.683 1.943 0.733 0.580 1.000 0.833 CB 1.324 13 residues pruned to eliminate duplicates Z: 17 19.005 2.068 0.579 0.754 0.938 0.812 CA 1.238 13 residues pruned to eliminate duplicates Z: 12 21.884 1.948 0.692 0.899 1.000 0.909 CA 1.431 13 residues pruned to eliminate duplicates Z: 14 25.374 2.053 0.680 0.821 1.000 0.769 CA 1.545 14 residues pruned to eliminate duplicates Z: 11 23.111 2.080 0.818 0.660 1.000 0.800 CB 1.666 11 residues pruned to eliminate duplicates Z: 6 10.794 2.109 0.317 0.753 1.000 0.800 CA 1.387 Z: 23 9.175 1.734 0.354 0.448 0.818 0.727 CB 1.074 18 residues pruned to eliminate duplicates Z: 7 7.003 1.944 0.344 0.408 0.833 0.500 CB 1.446 7 residues pruned to eliminate duplicates Z: 14 23.855 2.076 0.714 0.827 0.923 0.692 CA 1.519 13 residues pruned to eliminate duplicates Z: 9 14.175 2.099 0.416 0.851 1.000 1.000 CA 1.247 Z: 10 17.107 2.238 0.062 0.891 1.000 0.889 CA 1.724 10 residues pruned to eliminate duplicates Z: 18 24.419 2.134 0.561 0.891 0.941 0.941 CB 1.359 17 residues pruned to eliminate duplicates Z: 10 23.608 2.194 0.781 0.897 1.000 0.667 CA 1.441 11 residues pruned to eliminate duplicates Z: 23 25.883 2.017 0.733 0.563 0.909 0.636 CB 1.634 20 residues pruned to eliminate duplicates Z: 12 12.959 1.971 0.369 0.596 0.909 0.545 CB 1.454 12 residues pruned to eliminate duplicates Z: 13 22.009 2.080 0.810 0.884 1.000 0.500 CA 1.220 13 residues pruned to eliminate duplicates Z: 10 9.707 1.899 0.236 0.539 0.889 0.556 N 1.491 Z: 49 35.896 2.050 0.710 0.629 0.938 0.708 CA 1.397 35 residues pruned to eliminate duplicates Z: 14 23.257 1.936 0.981 0.623 0.923 0.769 N 1.623 15 residues pruned to eliminate duplicates Z: 10 14.994 2.247 0.206 0.817 0.889 0.667 CB 1.575 11 residues pruned to eliminate duplicates Z: 18 22.829 2.075 0.644 0.871 0.941 0.824 CB 1.257 18 residues pruned to eliminate duplicates Z: 14 28.201 2.079 0.838 0.895 1.000 0.769 CA 1.468 Z: 13 15.151 2.019 0.556 0.821 0.833 0.500 CB 1.265 13 residues pruned to eliminate duplicates Z: 13 11.102 1.636 0.692 0.512 0.917 0.833 CB 1.248 13 residues pruned to eliminate duplicates Z: 10 9.406 1.870 0.264 0.716 0.778 0.556 N 1.403 Z: 11 16.906 1.985 0.384 0.852 1.000 0.800 CA 1.440 11 residues pruned to eliminate duplicates Z: 8 6.270 1.637 0.487 0.690 0.857 0.429 CB 0.954 7 residues pruned to eliminate duplicates Z: 15 20.869 2.019 0.542 0.858 0.929 0.714 CA 1.420 15 residues pruned to eliminate duplicates Z: 9 12.698 2.078 0.417 0.853 0.875 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 11 19.017 2.017 0.534 0.912 1.000 0.500 CA 1.376 11 residues pruned to eliminate duplicates Z: 18 30.851 2.133 0.827 0.876 1.000 0.824 CB 1.396 18 residues pruned to eliminate duplicates Z: 14 22.541 2.009 0.736 0.850 1.000 0.385 CB 1.328 14 residues pruned to eliminate duplicates Z: 12 24.065 2.060 0.663 0.913 1.000 0.727 CB 1.499 12 residues pruned to eliminate duplicates Z: 15 22.509 2.019 0.762 0.639 1.000 0.857 CB 1.484 15 residues pruned to eliminate duplicates Z: 12 18.934 1.952 0.656 0.712 1.000 0.818 CB 1.456 12 residues pruned to eliminate duplicates Z: 43 25.219 1.962 0.422 0.466 0.857 0.548 CB 1.685 43 residues pruned to eliminate duplicates Z: 8 5.290 1.669 0.209 0.339 0.857 0.286 CB 1.377 Z: 12 18.018 1.921 0.504 0.868 0.909 0.727 CB 1.512 12 residues pruned to eliminate duplicates Z: 7 12.842 1.968 0.934 0.843 0.833 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 6 4.955 1.717 0.188 0.744 1.000 0.600 CB 0.874 6 residues pruned to eliminate duplicates Z: 14 30.667 2.060 0.999 0.860 1.000 0.769 CB 1.518 14 residues pruned to eliminate duplicates Z: 8 15.276 1.928 0.389 0.835 1.000 0.857 CA 1.615 9 residues pruned to eliminate duplicates Z: 36 29.620 2.015 0.656 0.630 0.914 0.714 CB 1.452 36 residues pruned to eliminate duplicates Z: 11 19.278 2.048 0.567 0.921 1.000 0.900 CB 1.336 11 residues pruned to eliminate duplicates Z: 11 15.427 2.075 0.198 0.791 1.000 0.700 CA 1.521 11 residues pruned to eliminate duplicates Z: 11 18.732 2.053 0.522 0.894 0.900 0.700 CB 1.510 11 residues pruned to eliminate duplicates Z: 11 15.872 2.047 0.575 0.507 0.900 0.700 CA 1.719 11 residues pruned to eliminate duplicates Z: 9 9.920 1.948 0.758 0.655 0.875 0.875 CB 1.014 Z: 9 9.664 1.769 0.248 0.668 1.000 0.750 CB 1.325 Z: 11 18.705 2.205 0.665 0.866 0.900 0.800 CA 1.310 11 residues pruned to eliminate duplicates Z: 7 6.983 1.943 0.222 0.646 1.000 0.667 CB 1.048 7 residues pruned to eliminate duplicates Z: 12 28.149 2.266 0.779 0.873 0.909 0.545 CB 1.686 12 residues pruned to eliminate duplicates Z: 13 18.141 1.869 0.824 0.766 1.000 0.583 CB 1.213 13 residues pruned to eliminate duplicates Z: 9 19.023 1.999 0.736 0.852 1.000 1.000 CA 1.433 9 residues pruned to eliminate duplicates Z: 7 8.130 1.811 0.918 0.409 0.833 0.500 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 9.377 1.691 0.417 0.758 1.000 0.600 N 1.391 Z: 10 24.527 2.094 0.938 0.657 1.000 0.778 CB 1.741 10 residues pruned to eliminate duplicates Z: 9 13.049 1.875 0.703 0.751 1.000 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 13 20.871 2.036 0.956 0.919 0.917 0.500 CA 1.163 13 residues pruned to eliminate duplicates Z: 15 28.147 1.975 0.769 0.925 1.000 0.857 N 1.512 14 residues pruned to eliminate duplicates Z: 8 9.654 1.890 0.872 0.828 0.714 0.571 CA 1.087 7 residues pruned to eliminate duplicates Z: 14 21.993 2.085 0.595 0.885 1.000 0.846 CA 1.325 14 residues pruned to eliminate duplicates Z: 10 3.172 1.663 0.446 0.257 0.667 0.333 CB 0.872 4 residues pruned to eliminate duplicates Z: 10 12.409 1.696 0.713 0.693 0.889 0.556 N 1.343 9 residues pruned to eliminate duplicates Z: 15 23.326 1.943 0.776 0.884 1.000 0.786 CA 1.306 15 residues pruned to eliminate duplicates Z: 17 30.064 2.194 0.879 0.880 0.938 0.750 CB 1.410 17 residues pruned to eliminate duplicates Z: 8 7.007 1.881 0.227 0.616 0.714 0.571 CB 1.440 Z: 9 8.687 1.919 0.528 0.574 0.750 0.750 CA 1.299 Z: 15 19.597 2.017 0.724 0.800 0.929 0.714 CA 1.248 16 residues pruned to eliminate duplicates Z: 11 7.617 1.774 0.406 0.585 0.900 0.600 CB 0.989 11 residues pruned to eliminate duplicates Z: 9 14.617 1.904 0.617 0.767 0.875 0.625 N 1.514 9 residues pruned to eliminate duplicates Z: 14 27.850 2.093 0.841 0.883 1.000 0.769 CA 1.449 14 residues pruned to eliminate duplicates Z: 8 8.261 1.869 0.045 0.758 1.000 0.714 CB 1.270 Z: 13 18.882 1.856 0.746 0.858 1.000 0.500 CA 1.239 11 residues pruned to eliminate duplicates Z: 13 24.627 1.981 0.728 0.720 1.000 0.833 CB 1.703 12 residues pruned to eliminate duplicates Z: 43 35.188 2.063 0.733 0.628 0.976 0.714 CA 1.379 44 residues pruned to eliminate duplicates Z: 9 12.402 2.098 0.497 0.842 0.750 0.750 CB 1.386 9 residues pruned to eliminate duplicates Z: 11 18.843 1.999 0.678 0.914 1.000 0.900 CA 1.256 11 residues pruned to eliminate duplicates Z: 11 21.247 2.051 0.589 0.909 0.900 0.800 CB 1.626 11 residues pruned to eliminate duplicates Z: 30 18.348 1.816 0.624 0.570 0.862 0.517 CA 1.254 30 residues pruned to eliminate duplicates Z: 11 20.715 1.981 0.517 0.844 1.000 0.700 CA 1.621 11 residues pruned to eliminate duplicates Z: 11 22.561 2.118 0.454 0.911 1.000 0.900 CB 1.642 11 residues pruned to eliminate duplicates Z: 11 14.881 1.886 0.266 0.894 1.000 0.700 CA 1.414 Z: 7 9.846 1.818 0.249 0.793 1.000 0.833 CB 1.368 Z: 12 18.650 2.002 0.453 0.835 1.000 0.273 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 21.267 2.193 0.430 0.862 0.917 0.833 CA 1.567 13 residues pruned to eliminate duplicates Z: 11 22.032 2.130 0.365 0.874 1.000 0.900 CB 1.743 11 residues pruned to eliminate duplicates Z: 48 27.872 2.008 0.673 0.589 0.851 0.511 CB 1.305 48 residues pruned to eliminate duplicates Z: 14 22.440 2.083 0.503 0.915 1.000 1.000 CA 1.404 14 residues pruned to eliminate duplicates Z: 14 22.508 2.057 0.623 0.866 1.000 0.615 CB 1.369 14 residues pruned to eliminate duplicates Z: 20 20.533 2.019 0.291 0.666 1.000 0.895 CA 1.551 20 residues pruned to eliminate duplicates Z: 13 23.595 2.110 0.679 0.937 1.000 0.917 CA 1.338 13 residues pruned to eliminate duplicates Z: 18 10.697 1.836 0.526 0.374 0.824 0.588 CB 1.286 18 residues pruned to eliminate duplicates Z: 9 7.085 1.589 0.428 0.812 0.875 0.750 CA 0.962 Z: 6 2.721 1.603 -0.189 0.662 0.800 0.800 CB 1.007 Z: 13 21.006 2.094 0.540 0.908 1.000 1.000 CA 1.336 13 residues pruned to eliminate duplicates Z: 9 14.938 2.036 0.773 0.858 0.750 0.250 CA 1.436 9 residues pruned to eliminate duplicates Z: 21 21.751 2.057 0.677 0.587 0.850 0.600 CA 1.526 21 residues pruned to eliminate duplicates Z: 14 16.304 1.812 0.892 0.713 0.923 0.615 CA 1.178 14 residues pruned to eliminate duplicates Z: 11 21.217 1.847 0.822 0.889 1.000 0.600 CA 1.435 11 residues pruned to eliminate duplicates Z: 10 16.017 2.025 0.470 0.918 1.000 1.000 CB 1.265 10 residues pruned to eliminate duplicates Z: 6 22.182 2.153 1.063 0.856 1.000 1.000 CA 1.648 6 residues pruned to eliminate duplicates Z: 11 18.751 1.860 0.702 0.880 1.000 0.600 CA 1.357 11 residues pruned to eliminate duplicates Z: 11 8.092 1.799 0.670 0.572 1.000 0.800 CB 0.794 17 residues pruned to eliminate duplicates Z: 18 25.468 2.087 0.602 0.702 1.000 0.529 CB 1.538 16 residues pruned to eliminate duplicates Z: 11 19.323 1.895 0.607 0.890 1.000 0.700 CB 1.445 11 residues pruned to eliminate duplicates Z: 7 2.992 1.640 0.391 0.268 0.667 0.333 CB 1.045 Z: 15 27.092 1.999 0.843 0.860 1.000 0.643 CB 1.445 15 residues pruned to eliminate duplicates Z: 16 24.506 1.923 0.635 0.907 1.000 0.933 CA 1.431 16 residues pruned to eliminate duplicates Z: 8 9.470 1.769 0.714 0.540 0.857 0.286 N 1.324 Z: 14 31.086 2.115 0.926 0.911 1.000 0.923 CB 1.500 14 residues pruned to eliminate duplicates Z: 8 6.332 1.623 0.581 0.650 0.857 0.571 CB 0.945 Z: 10 5.197 1.668 0.822 0.371 0.667 0.556 CB 0.982 10 residues pruned to eliminate duplicates Z: 12 17.391 1.927 0.385 0.873 1.000 0.909 CA 1.431 12 residues pruned to eliminate duplicates Z: 22 24.677 2.077 0.534 0.625 0.952 0.714 CA 1.577 22 residues pruned to eliminate duplicates Z: 10 14.960 2.073 0.653 0.781 0.889 0.667 CA 1.278 9 residues pruned to eliminate duplicates Z: 6 3.977 1.839 0.423 0.386 0.800 0.600 CB 0.960 Z: 8 12.440 1.842 0.467 0.784 1.000 0.429 CA 1.355 8 residues pruned to eliminate duplicates Z: 12 12.098 1.820 0.604 0.822 1.000 0.636 CB 0.945 12 residues pruned to eliminate duplicates Z: 20 14.871 1.823 0.322 0.665 1.000 0.895 CB 1.215 20 residues pruned to eliminate duplicates Z: 13 3.555 1.553 0.479 0.293 0.750 0.333 CB 0.751 13 residues pruned to eliminate duplicates Z: 9 8.521 1.638 0.476 0.615 0.875 0.625 O 1.278 9 residues pruned to eliminate duplicates Z: 11 3.908 1.585 0.512 0.322 0.600 0.400 CA 1.046 Z: 8 12.656 1.863 0.607 0.692 1.000 0.857 CB 1.341 6 residues pruned to eliminate duplicates Z: 7 4.795 1.734 0.283 0.474 0.667 0.500 O 1.355 7 residues pruned to eliminate duplicates Z: 7 5.558 1.791 0.005 0.600 1.000 0.833 CB 1.146 Z: 8 11.501 1.844 0.312 0.790 1.000 0.714 CB 1.392 8 residues pruned to eliminate duplicates Z: 67 34.120 1.967 0.573 0.573 0.879 0.682 CB 1.440 67 residues pruned to eliminate duplicates Z: 8 6.496 1.800 0.547 0.496 0.857 0.714 CB 1.033 8 residues pruned to eliminate duplicates Z: 8 19.571 1.974 0.659 0.821 1.000 1.000 CB 1.709 10 residues pruned to eliminate duplicates Z: 18 31.464 2.129 1.146 0.911 1.000 0.824 CB 1.184 18 residues pruned to eliminate duplicates Z: 19 20.030 1.998 0.652 0.505 0.889 0.722 CB 1.602 24 residues pruned to eliminate duplicates Z: 9 13.362 1.767 0.949 0.792 1.000 0.625 CA 1.062 8 residues pruned to eliminate duplicates Z: 16 10.267 1.845 0.511 0.316 0.800 0.600 CA 1.457 16 residues pruned to eliminate duplicates Z: 7 13.002 1.860 0.779 0.802 1.000 0.667 CA 1.232 7 residues pruned to eliminate duplicates Z: 17 23.725 2.105 0.793 0.865 0.938 0.625 CB 1.228 17 residues pruned to eliminate duplicates Z: 13 22.848 2.101 0.790 0.831 0.917 0.417 CB 1.437 13 residues pruned to eliminate duplicates Z: 8 5.679 1.759 0.442 0.466 0.714 0.571 CB 1.226 8 residues pruned to eliminate duplicates Z: 14 15.481 1.890 0.811 0.584 0.769 0.615 CB 1.505 14 residues pruned to eliminate duplicates Z: 7 9.643 1.873 0.175 0.685 1.000 0.833 N 1.510 7 residues pruned to eliminate duplicates Z: 10 6.646 1.566 0.397 0.782 1.000 0.889 CA 0.790 9 residues pruned to eliminate duplicates Z: 10 14.296 2.176 0.311 0.820 0.889 0.333 CB 1.424 10 residues pruned to eliminate duplicates Z: 21 18.587 1.886 0.517 0.588 0.850 0.650 CB 1.571 21 residues pruned to eliminate duplicates Z: 9 21.255 2.204 0.464 0.864 1.000 0.625 CB 1.708 9 residues pruned to eliminate duplicates Z: 12 16.622 1.780 0.523 0.837 1.000 0.727 CB 1.383 12 residues pruned to eliminate duplicates Z: 9 12.171 1.952 0.422 0.797 0.875 0.500 CA 1.366 9 residues pruned to eliminate duplicates Z: 14 28.003 2.116 0.729 0.918 1.000 0.692 CB 1.496 14 residues pruned to eliminate duplicates Z: 14 21.584 2.003 0.460 0.882 1.000 0.846 CB 1.481 14 residues pruned to eliminate duplicates Z: 9 15.830 2.066 0.571 0.888 1.000 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 15 10.968 1.958 0.343 0.460 0.929 0.571 CB 1.251 15 residues pruned to eliminate duplicates Z: 39 25.683 1.951 0.542 0.631 0.868 0.526 CA 1.411 39 residues pruned to eliminate duplicates Z: 22 12.880 1.907 0.563 0.327 0.762 0.476 CB 1.496 22 residues pruned to eliminate duplicates Z: 8 9.731 1.756 0.519 0.698 1.000 0.571 CB 1.151 9 residues pruned to eliminate duplicates Z: 18 11.076 1.774 0.303 0.565 0.824 0.824 CB 1.325 Z: 7 2.457 1.739 0.343 0.584 0.667 0.500 CB 0.595 Z: 6 5.702 1.400 0.666 0.795 1.000 0.800 CB 0.844 Z: 9 7.885 1.698 0.289 0.781 1.000 0.625 CA 0.995 9 residues pruned to eliminate duplicates Z: 6 5.147 2.050 0.008 0.165 1.000 0.600 CA 1.674 8 residues pruned to eliminate duplicates Z: 9 12.062 1.928 0.558 0.845 0.875 0.750 CA 1.206 9 residues pruned to eliminate duplicates Z: 7 3.375 1.407 0.757 0.706 0.833 0.667 CB 0.555 Z: 11 20.099 1.919 0.624 0.869 1.000 0.700 CB 1.490 11 residues pruned to eliminate duplicates Z: 9 17.512 1.890 0.736 0.857 1.000 0.750 CA 1.390 9 residues pruned to eliminate duplicates Z: 13 5.659 1.538 0.833 0.513 0.750 0.500 CB 0.763 Z: 10 8.324 1.743 0.605 0.514 0.889 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 14 7.613 1.743 0.161 0.533 0.923 0.615 CB 1.095 14 residues pruned to eliminate duplicates Z: 62 28.812 1.981 0.537 0.506 0.852 0.590 CA 1.413 62 residues pruned to eliminate duplicates Z: 9 8.165 1.634 0.576 0.788 0.875 0.500 CA 0.995 9 residues pruned to eliminate duplicates Z: 12 19.626 1.976 0.600 0.858 1.000 0.727 CB 1.378 12 residues pruned to eliminate duplicates Z: 11 17.345 1.993 0.333 0.899 1.000 0.900 CA 1.476 29 residues pruned to eliminate duplicates Z: 12 4.875 1.429 0.162 0.306 0.909 0.636 CB 1.209 Z: 12 16.460 1.829 0.810 0.618 0.909 0.636 O 1.476 12 residues pruned to eliminate duplicates Z: 7 8.098 1.749 0.321 0.763 1.000 1.000 CB 1.134 Z: 51 32.734 2.010 0.673 0.604 0.920 0.700 CA 1.355 51 residues pruned to eliminate duplicates Z: 12 13.213 1.950 0.371 0.825 0.909 0.545 CA 1.237 12 residues pruned to eliminate duplicates Z: 15 16.631 2.044 0.367 0.616 0.929 0.714 CA 1.536 15 residues pruned to eliminate duplicates Z: 7 10.609 1.879 0.389 0.667 1.000 0.667 CA 1.422 7 residues pruned to eliminate duplicates Z: 10 7.622 1.594 0.466 0.656 1.000 0.778 CB 0.940 10 residues pruned to eliminate duplicates Z: 13 12.726 1.866 0.720 0.428 0.833 0.750 CA 1.480 13 residues pruned to eliminate duplicates Z: 10 4.227 1.588 0.172 0.571 0.667 0.444 CB 1.060 Z: 7 4.147 1.500 0.277 0.585 0.833 0.833 CA 0.977 Z: 12 13.462 1.898 0.346 0.824 1.000 0.545 CB 1.199 12 residues pruned to eliminate duplicates Z: 11 4.841 1.582 0.490 0.228 0.700 0.400 CB 1.275 11 residues pruned to eliminate duplicates Z: 35 26.817 2.074 0.526 0.624 0.912 0.706 CA 1.419 35 residues pruned to eliminate duplicates Z: 7 10.106 1.725 0.865 0.804 0.833 0.500 CA 1.180 8 residues pruned to eliminate duplicates Z: 17 30.700 2.100 0.831 0.904 1.000 0.938 CA 1.421 17 residues pruned to eliminate duplicates Z: 8 3.128 1.473 0.093 0.565 0.857 0.571 CB 0.805 Z: 8 8.293 1.778 0.350 0.755 0.857 0.429 CA 1.214 8 residues pruned to eliminate duplicates Z: 11 20.507 2.099 0.529 0.796 1.000 0.400 CA 1.559 11 residues pruned to eliminate duplicates Z: 17 23.586 2.064 0.824 0.889 0.938 0.688 CB 1.202 17 residues pruned to eliminate duplicates Z: 10 11.731 1.828 0.725 0.705 1.000 0.889 CB 1.029 10 residues pruned to eliminate duplicates Z: 10 20.487 1.989 0.670 0.889 1.000 0.667 CA 1.480 10 residues pruned to eliminate duplicates 8 1.702 1.269 0.262 0.356 0.857 0.571 CB 0.548 ? Z: 16 9.813 1.789 0.331 0.520 0.867 0.733 CB 1.204 16 residues pruned to eliminate duplicates Z: 7 18.052 2.012 1.011 0.763 1.000 1.000 CA 1.442 7 residues pruned to eliminate duplicates Z: 38 37.845 2.097 0.729 0.661 0.973 0.676 CA 1.519 38 residues pruned to eliminate duplicates Z: 7 4.889 1.604 0.602 0.474 0.833 0.667 CB 0.957 Z: 10 10.938 1.870 0.283 0.881 1.000 0.778 CA 1.101 10 residues pruned to eliminate duplicates Z: 7 4.856 1.657 0.285 0.402 0.833 0.500 CB 1.240 Z: 11 19.583 1.865 0.784 0.870 1.000 0.600 CA 1.359 11 residues pruned to eliminate duplicates Z: 11 12.993 1.827 0.645 0.848 0.800 0.500 CB 1.268 11 residues pruned to eliminate duplicates Z: 12 20.246 2.055 0.712 0.831 1.000 0.818 CB 1.304 12 residues pruned to eliminate duplicates Z: 10 3.043 1.394 0.230 0.393 0.778 0.444 CB 0.852 Z: 10 21.467 2.108 0.893 0.921 1.000 1.000 CA 1.262 10 residues pruned to eliminate duplicates Z: 7 5.724 1.553 0.549 0.647 1.000 0.667 N 0.847 Z: 9 14.154 1.770 0.606 0.842 1.000 1.000 CB 1.312 9 residues pruned to eliminate duplicates Z: 23 20.142 1.974 0.752 0.543 0.864 0.636 CB 1.379 23 residues pruned to eliminate duplicates Z: 24 11.941 1.659 0.448 0.554 0.870 0.696 CB 1.131 24 residues pruned to eliminate duplicates Z: 15 8.219 1.746 0.254 0.488 0.857 0.571 CA 1.184 15 residues pruned to eliminate duplicates Z: 6 4.480 1.470 0.002 0.606 1.000 1.000 N 1.230 Z: 12 16.627 1.739 0.590 0.884 1.000 0.727 CA 1.311 12 residues pruned to eliminate duplicates Z: 20 13.981 1.830 0.245 0.564 0.895 0.737 CB 1.479 20 residues pruned to eliminate duplicates 6 1.105 1.517 0.091 0.361 0.800 0.600 CB 0.433 ? Z: 18 13.117 1.867 0.516 0.617 0.824 0.647 CB 1.222 18 residues pruned to eliminate duplicates Z: 11 5.284 1.462 0.406 0.393 0.900 0.300 CB 1.011 11 residues pruned to eliminate duplicates Z: 6 8.125 1.806 0.203 0.819 1.000 1.000 N 1.267 6 residues pruned to eliminate duplicates Z: 11 18.837 2.074 0.583 0.903 0.900 0.600 CB 1.436 11 residues pruned to eliminate duplicates Z: 27 31.704 2.177 0.668 0.722 0.962 0.654 CB 1.459 27 residues pruned to eliminate duplicates Z: 11 12.518 1.876 0.939 0.565 0.900 0.500 CB 1.135 11 residues pruned to eliminate duplicates Z: 12 22.137 2.076 0.809 0.802 1.000 0.545 CB 1.365 12 residues pruned to eliminate duplicates Z: 25 18.789 1.894 0.635 0.513 0.917 0.500 CB 1.334 25 residues pruned to eliminate duplicates Z: 20 10.230 1.765 0.532 0.290 0.789 0.737 CB 1.393 20 residues pruned to eliminate duplicates Z: 20 10.401 1.564 0.644 0.483 0.789 0.526 CB 1.196 20 residues pruned to eliminate duplicates Z: 10 7.283 1.802 0.427 0.637 0.889 0.889 CB 0.934 10 residues pruned to eliminate duplicates Z: 20 13.927 1.889 0.524 0.571 0.842 0.579 CA 1.231 20 residues pruned to eliminate duplicates Z: 13 3.857 1.587 0.231 0.228 0.667 0.500 N 1.174 Z: 18 21.765 1.978 0.580 0.646 1.000 0.647 CB 1.473 17 residues pruned to eliminate duplicates Z: 8 8.898 1.773 0.281 0.891 1.000 0.857 CA 1.064 8 residues pruned to eliminate duplicates 6 0.580 1.324 -0.064 0.291 0.800 0.600 CB 0.331 ? Z: 10 7.868 1.759 0.449 0.632 1.000 0.778 CB 0.909 10 residues pruned to eliminate duplicates Z: 14 19.514 1.962 0.836 0.674 1.000 0.615 CA 1.280 10 residues pruned to eliminate duplicates Z: 10 4.729 1.595 0.316 0.430 0.889 0.444 CB 0.909 5 residues pruned to eliminate duplicates Z: 24 11.277 1.841 0.450 0.347 0.826 0.478 CB 1.259 25 residues pruned to eliminate duplicates Z: 9 6.310 1.670 0.497 0.525 0.750 0.625 O 1.160 9 residues pruned to eliminate duplicates Z: 13 27.477 2.123 0.790 0.834 1.000 0.667 CB 1.564 13 residues pruned to eliminate duplicates Z: 8 6.104 1.680 0.061 0.861 1.000 0.857 CA 0.950 Z: 6 2.049 1.594 0.010 0.671 0.800 0.600 CB 0.607 Z: 11 19.477 2.029 0.520 0.855 0.900 0.900 CB 1.638 11 residues pruned to eliminate duplicates Z: 9 3.427 1.342 0.409 0.320 0.750 0.375 CB 1.042 7 residues pruned to eliminate duplicates Z: 11 6.064 1.767 0.477 0.459 0.700 0.600 CA 1.095 10 residues pruned to eliminate duplicates Z: 7 14.959 1.893 0.802 0.774 1.000 0.500 CB 1.405 7 residues pruned to eliminate duplicates Z: 7 16.868 1.932 0.886 0.750 1.000 0.667 CA 1.511 7 residues pruned to eliminate duplicates Z: 13 21.552 1.992 0.771 0.584 1.000 0.667 CB 1.628 13 residues pruned to eliminate duplicates Z: 35 33.434 2.071 0.822 0.633 0.971 0.824 CA 1.383 35 residues pruned to eliminate duplicates Z: 21 22.626 1.997 0.631 0.608 0.950 0.650 CA 1.475 20 residues pruned to eliminate duplicates Z: 6 2.865 1.277 0.559 0.659 0.800 0.800 N 0.693 Z: 7 8.375 1.580 0.576 0.664 1.000 0.333 CB 1.180 7 residues pruned to eliminate duplicates Z: 15 4.638 1.669 0.420 0.420 0.857 0.571 CB 0.663 8 residues pruned to eliminate duplicates Z: 13 11.215 1.747 0.627 0.572 0.917 0.583 CB 1.160 7 residues pruned to eliminate duplicates Z: 9 9.830 2.097 0.053 0.688 0.875 0.625 CA 1.515 9 residues pruned to eliminate duplicates Z: 6 4.632 1.478 0.501 0.371 1.000 0.400 CA 1.071 Z: 13 19.592 2.085 1.018 0.905 0.667 0.417 CA 1.435 13 residues pruned to eliminate duplicates Z: 7 13.822 1.988 0.739 0.738 1.000 0.833 CA 1.318 7 residues pruned to eliminate duplicates Z: 15 24.137 1.991 0.732 0.923 1.000 0.929 CA 1.314 15 residues pruned to eliminate duplicates Z: 6 2.680 1.451 0.376 0.605 0.600 0.600 CB 0.905 Z: 17 28.087 2.156 0.631 0.917 1.000 0.938 CB 1.410 17 residues pruned to eliminate duplicates Z: 12 17.253 1.749 0.670 0.889 1.000 0.545 CA 1.282 12 residues pruned to eliminate duplicates Z: 13 15.491 2.099 0.631 0.486 0.833 0.750 CA 1.589 14 residues pruned to eliminate duplicates Z: 7 6.019 1.714 0.385 0.429 0.833 0.500 CB 1.337 Z: 6 6.958 1.820 0.356 0.621 0.800 0.800 CA 1.405 6 residues pruned to eliminate duplicates Z: 7 10.080 1.701 0.495 0.657 1.000 0.833 N 1.399 4 residues pruned to eliminate duplicates Z: 16 16.511 1.888 0.516 0.560 0.867 0.800 CB 1.621 16 residues pruned to eliminate duplicates Z: 8 2.982 1.564 0.561 0.303 0.714 0.286 CB 0.805 Z: 9 7.482 1.712 0.593 0.501 0.750 0.500 N 1.292 9 residues pruned to eliminate duplicates Z: 7 7.586 1.861 0.079 0.756 1.000 1.000 CB 1.227 7 residues pruned to eliminate duplicates Z: 8 4.666 1.692 0.224 0.510 0.857 0.714 CB 0.983 8 residues pruned to eliminate duplicates Z: 6 2.304 1.344 0.532 0.490 0.800 0.600 CB 0.632 Z: 10 19.170 1.960 0.618 0.871 1.000 0.778 CB 1.470 10 residues pruned to eliminate duplicates Z: 16 11.830 1.948 0.564 0.477 0.733 0.333 CB 1.400 14 residues pruned to eliminate duplicates Z: 9 10.815 1.799 0.456 0.614 1.000 0.875 CB 1.311 17 residues pruned to eliminate duplicates Z: 11 13.132 1.785 0.774 0.791 0.800 0.500 CB 1.270 11 residues pruned to eliminate duplicates Z: 7 4.001 1.528 0.447 0.593 0.833 0.500 CA 0.811 Z: 7 5.334 1.451 0.620 0.296 1.000 0.500 CB 1.164 6 residues pruned to eliminate duplicates Z: 8 6.528 1.726 0.537 0.700 1.000 0.857 CB 0.775 8 residues pruned to eliminate duplicates Z: 27 21.526 1.940 0.676 0.486 0.885 0.615 CB 1.489 27 residues pruned to eliminate duplicates Z: 13 14.147 1.837 0.605 0.637 1.000 0.583 CA 1.218 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.300 1.499 0.453 0.367 0.667 0.333 N 1.070 Z: 8 6.509 1.652 0.606 0.426 0.857 0.429 CA 1.168 7 residues pruned to eliminate duplicates Z: 9 7.387 1.807 0.378 0.634 0.875 0.625 CB 1.056 11 residues pruned to eliminate duplicates Z: 7 13.722 2.037 0.300 0.799 1.000 0.833 CB 1.629 7 residues pruned to eliminate duplicates Z: 8 10.209 1.880 0.417 0.640 1.000 0.857 CB 1.270 8 residues pruned to eliminate duplicates Z: 8 5.668 1.681 0.298 0.444 1.000 0.714 CB 1.039 Z: 6 8.045 1.567 1.153 0.447 1.000 0.800 CA 1.126 Z: 14 27.394 2.119 0.857 0.904 1.000 0.846 CA 1.376 14 residues pruned to eliminate duplicates Z: 19 20.574 1.915 0.510 0.750 1.000 0.722 CA 1.341 19 residues pruned to eliminate duplicates Z: 18 26.525 1.987 0.735 0.789 1.000 0.706 CB 1.448 18 residues pruned to eliminate duplicates Z: 19 24.625 1.948 0.619 0.762 1.000 0.556 CB 1.458 19 residues pruned to eliminate duplicates Z: 15 27.786 2.032 0.829 0.849 1.000 0.714 CA 1.482 15 residues pruned to eliminate duplicates Z: 17 20.434 1.957 0.636 0.832 0.875 0.812 CB 1.369 17 residues pruned to eliminate duplicates Z: 19 19.885 1.933 0.548 0.790 0.889 0.611 CB 1.366 19 residues pruned to eliminate duplicates Z: 18 25.828 2.019 0.778 0.766 1.000 0.588 CB 1.379 18 residues pruned to eliminate duplicates Z: 19 21.622 1.953 0.687 0.733 0.889 0.444 CB 1.412 19 residues pruned to eliminate duplicates Z: 18 20.018 1.888 0.710 0.697 0.882 0.412 CB 1.424 18 residues pruned to eliminate duplicates Z: 20 21.561 1.886 0.715 0.760 0.895 0.474 CB 1.356 20 residues pruned to eliminate duplicates Z: 16 19.036 1.980 0.670 0.786 0.867 0.733 CB 1.334 16 residues pruned to eliminate duplicates Z: 16 9.720 1.875 0.652 0.388 0.733 0.533 CB 1.244 18 residues pruned to eliminate duplicates Z: 6 5.599 1.963 0.064 0.515 0.800 0.400 CA 1.477 6 residues pruned to eliminate duplicates Z: 9 10.976 2.020 0.754 0.538 0.875 0.875 CA 1.207 9 residues pruned to eliminate duplicates Z: 9 6.637 1.793 0.361 0.322 0.875 0.625 CB 1.337 9 residues pruned to eliminate duplicates Z: 10 3.952 1.717 0.259 0.280 0.778 0.556 CB 1.005 10 residues pruned to eliminate duplicates Z: 19 13.579 1.939 0.636 0.458 0.778 0.444 CA 1.354 19 residues pruned to eliminate duplicates Z: 10 16.516 2.049 0.675 0.679 0.889 0.667 CA 1.531 10 residues pruned to eliminate duplicates Z: 19 16.196 1.993 0.574 0.530 0.889 0.667 CA 1.330 19 residues pruned to eliminate duplicates Z: 11 13.411 2.026 0.461 0.762 0.900 0.600 CA 1.262 11 residues pruned to eliminate duplicates Z: 16 16.331 1.970 0.559 0.678 0.933 0.533 CA 1.249 16 residues pruned to eliminate duplicates Z: 11 11.072 1.959 0.324 0.607 1.000 0.600 CA 1.220 11 residues pruned to eliminate duplicates Z: 9 18.454 2.166 0.745 0.750 1.000 0.750 CA 1.381 9 residues pruned to eliminate duplicates Z: 9 19.190 2.161 0.771 0.759 1.000 0.750 CA 1.408 9 residues pruned to eliminate duplicates Z: 16 13.754 1.915 0.654 0.614 0.800 0.533 CA 1.258 16 residues pruned to eliminate duplicates Z: 15 19.529 1.952 0.840 0.683 1.000 0.571 CB 1.229 15 residues pruned to eliminate duplicates Z: 16 16.502 1.942 0.694 0.672 0.933 0.667 CA 1.184 15 residues pruned to eliminate duplicates Z: 16 16.559 1.873 0.715 0.662 1.000 0.600 CA 1.146 16 residues pruned to eliminate duplicates Z: 6 3.065 1.581 0.445 0.435 0.800 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 11 9.457 1.720 0.550 0.676 0.900 0.700 CA 1.060 23 residues pruned to eliminate duplicates Z: 7 10.663 1.817 0.868 0.850 1.000 0.667 CA 0.950 7 residues pruned to eliminate duplicates Z: 9 9.810 1.714 0.621 0.781 0.875 0.625 CA 1.114 9 residues pruned to eliminate duplicates Z: 10 9.045 1.817 0.521 0.651 0.778 0.444 CA 1.218 10 residues pruned to eliminate duplicates Z: 9 10.280 1.913 0.425 0.768 0.875 0.500 CA 1.202 9 residues pruned to eliminate duplicates Z: 9 13.086 1.889 0.650 0.759 1.000 0.625 CA 1.179 9 residues pruned to eliminate duplicates Z: 8 8.021 1.646 0.759 0.882 1.000 0.714 CA 0.758 7 residues pruned to eliminate duplicates Z: 8 9.081 1.658 0.920 0.905 1.000 0.714 CA 0.767 8 residues pruned to eliminate duplicates Z: 16 24.596 2.166 0.726 0.745 1.000 0.733 CA 1.364 18 residues pruned to eliminate duplicates Z: 6 3.227 1.740 0.502 0.196 0.800 0.200 CA 0.992 6 residues pruned to eliminate duplicates Z: 16 27.448 2.208 0.881 0.712 0.933 0.533 CA 1.509 16 residues pruned to eliminate duplicates Z: 16 24.048 2.005 0.627 0.792 1.000 0.533 CA 1.473 16 residues pruned to eliminate duplicates Z: 17 24.028 2.116 0.788 0.723 0.875 0.562 CB 1.483 17 residues pruned to eliminate duplicates Z: 18 20.853 2.090 0.730 0.653 0.824 0.412 CA 1.473 18 residues pruned to eliminate duplicates Z: 18 24.198 2.077 0.924 0.640 0.941 0.588 CA 1.369 17 residues pruned to eliminate duplicates Z: 11 25.816 2.200 0.999 0.871 0.900 0.500 CA 1.505 13 residues pruned to eliminate duplicates Z: 11 28.048 2.271 0.792 0.877 1.000 0.400 CA 1.582 11 residues pruned to eliminate duplicates Z: 13 26.323 2.105 1.050 0.860 0.917 0.250 CA 1.412 12 residues pruned to eliminate duplicates Z: 8 14.496 2.056 0.817 0.785 1.000 0.429 CA 1.142 8 residues pruned to eliminate duplicates Z: 7 19.894 2.146 1.086 0.767 1.000 0.500 CB 1.433 8 residues pruned to eliminate duplicates Z: 13 25.363 2.142 0.950 0.857 1.000 0.500 CA 1.292 13 residues pruned to eliminate duplicates Z: 19 26.333 2.054 0.896 0.641 1.000 0.278 CA 1.396 19 residues pruned to eliminate duplicates Z: 9 8.359 1.714 0.506 0.575 0.875 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 12 14.171 1.743 0.578 0.837 0.909 0.636 CA 1.278 12 residues pruned to eliminate duplicates Z: 11 18.969 1.871 0.616 0.862 1.000 0.800 CB 1.456 11 residues pruned to eliminate duplicates Z: 14 13.618 1.701 0.639 0.597 0.923 0.385 CB 1.338 14 residues pruned to eliminate duplicates Z: 11 17.018 1.935 0.646 0.720 0.900 0.500 CB 1.539 11 residues pruned to eliminate duplicates Z: 12 15.196 1.865 0.689 0.640 0.909 0.455 CA 1.403 12 residues pruned to eliminate duplicates Z: 12 18.452 1.838 0.827 0.703 1.000 0.727 CA 1.377 12 residues pruned to eliminate duplicates Z: 13 16.566 1.849 0.764 0.654 0.917 0.250 CB 1.387 13 residues pruned to eliminate duplicates Z: 12 17.098 1.847 0.882 0.724 0.909 0.545 CB 1.333 12 residues pruned to eliminate duplicates Z: 16 16.013 1.686 0.806 0.626 0.933 0.333 CA 1.292 12 residues pruned to eliminate duplicates Z: 12 20.819 1.914 0.802 0.875 1.000 0.636 CA 1.323 12 residues pruned to eliminate duplicates Z: 10 22.528 2.213 0.692 0.867 1.000 0.667 CA 1.467 10 residues pruned to eliminate duplicates Z: 13 17.099 1.943 0.846 0.682 0.833 0.500 CA 1.397 13 residues pruned to eliminate duplicates Z: 16 15.838 1.833 0.616 0.680 0.933 0.200 CA 1.254 15 residues pruned to eliminate duplicates Z: 11 23.494 2.082 0.802 0.878 1.000 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 11 24.650 2.053 0.892 0.896 1.000 0.600 CB 1.438 13 residues pruned to eliminate duplicates Z: 12 23.416 1.939 1.087 0.891 1.000 0.636 CA 1.254 11 residues pruned to eliminate duplicates Z: 12 23.345 2.010 0.814 0.882 1.000 0.818 CB 1.397 12 residues pruned to eliminate duplicates Z: 13 21.235 1.888 0.869 0.817 1.000 0.583 CA 1.319 12 residues pruned to eliminate duplicates Z: 12 20.529 2.016 0.702 0.856 1.000 0.818 CA 1.330 12 residues pruned to eliminate duplicates Z: 29 34.017 2.124 0.690 0.726 0.929 0.571 CA 1.573 35 residues pruned to eliminate duplicates Z: 16 20.199 2.034 0.427 0.744 0.933 0.800 CA 1.548 16 residues pruned to eliminate duplicates Z: 21 18.996 2.008 0.416 0.634 0.900 0.700 CA 1.464 21 residues pruned to eliminate duplicates Z: 20 23.690 2.029 0.482 0.691 0.947 0.737 CA 1.603 20 residues pruned to eliminate duplicates Z: 21 20.836 1.959 0.495 0.665 0.900 0.700 CA 1.517 21 residues pruned to eliminate duplicates Z: 18 28.568 2.154 0.748 0.649 1.000 0.765 CA 1.601 18 residues pruned to eliminate duplicates Z: 20 24.425 1.994 0.866 0.585 0.895 0.684 CB 1.551 20 residues pruned to eliminate duplicates Z: 20 25.115 2.022 0.755 0.618 0.947 0.684 CA 1.534 20 residues pruned to eliminate duplicates Z: 20 24.765 2.028 0.815 0.617 0.895 0.632 CB 1.544 20 residues pruned to eliminate duplicates Z: 20 26.353 2.072 0.726 0.651 0.947 0.737 CA 1.551 20 residues pruned to eliminate duplicates Z: 17 27.907 2.173 0.714 0.711 0.938 0.625 CB 1.650 18 residues pruned to eliminate duplicates Z: 13 29.713 2.247 0.675 0.864 1.000 0.583 CA 1.670 13 residues pruned to eliminate duplicates Z: 12 5.874 1.409 0.949 0.366 0.818 0.455 CA 0.911 5 residues pruned to eliminate duplicates Z: 6 2.674 1.374 0.423 0.250 0.800 0.800 O 1.019 6 residues pruned to eliminate duplicates Z: 16 6.233 1.720 0.152 0.454 0.800 0.467 CB 1.064 16 residues pruned to eliminate duplicates Z: 9 6.143 1.806 0.533 0.387 0.625 0.375 CB 1.416 9 residues pruned to eliminate duplicates Z: 59 34.566 1.991 0.689 0.585 0.879 0.552 CB 1.415 59 residues pruned to eliminate duplicates Z: 58 31.502 2.003 0.721 0.504 0.877 0.579 CA 1.374 58 residues pruned to eliminate duplicates Z: 44 33.809 2.039 0.831 0.571 0.907 0.442 CB 1.422 44 residues pruned to eliminate duplicates Z: 59 38.805 2.024 0.772 0.583 0.897 0.690 CB 1.463 67 residues pruned to eliminate duplicates Z: 6 3.212 1.371 0.448 0.288 0.800 0.600 N 1.148 6 residues pruned to eliminate duplicates Z: 24 16.137 1.988 0.485 0.555 0.826 0.478 CB 1.308 24 residues pruned to eliminate duplicates 6 1.748 1.566 0.497 0.305 0.600 0.000 CB 0.691 ? Z: 58 32.735 1.991 0.707 0.511 0.877 0.596 CA 1.438 57 residues pruned to eliminate duplicates Z: 6 5.802 1.600 0.464 0.382 1.000 0.600 CA 1.257 6 residues pruned to eliminate duplicates Z: 51 32.471 2.027 0.746 0.595 0.840 0.640 CB 1.411 51 residues pruned to eliminate duplicates Z: 35 34.213 2.126 0.734 0.684 0.912 0.647 CA 1.474 35 residues pruned to eliminate duplicates Z: 20 17.103 1.995 0.582 0.601 0.895 0.789 CA 1.261 20 residues pruned to eliminate duplicates Z: 51 36.442 2.079 0.697 0.616 0.900 0.700 CA 1.453 51 residues pruned to eliminate duplicates Z: 60 36.517 2.052 0.704 0.561 0.881 0.678 CB 1.454 60 residues pruned to eliminate duplicates Z: 51 35.537 2.069 0.694 0.610 0.900 0.680 CA 1.435 51 residues pruned to eliminate duplicates Z: 27 16.038 1.964 0.420 0.483 0.885 0.500 CA 1.297 27 residues pruned to eliminate duplicates Z: 50 34.387 2.089 0.657 0.619 0.918 0.612 CA 1.381 50 residues pruned to eliminate duplicates Z: 44 31.878 2.065 0.729 0.575 0.907 0.651 CA 1.396 44 residues pruned to eliminate duplicates Z: 20 28.539 2.139 0.861 0.682 1.000 0.684 CB 1.392 20 residues pruned to eliminate duplicates Z: 44 34.180 2.095 0.651 0.623 0.953 0.721 CA 1.408 44 residues pruned to eliminate duplicates Z: 49 32.298 2.059 0.641 0.579 0.896 0.688 CA 1.428 49 residues pruned to eliminate duplicates Z: 52 35.804 2.042 0.705 0.600 0.922 0.667 CA 1.420 52 residues pruned to eliminate duplicates Z: 50 36.952 2.063 0.760 0.578 0.939 0.551 CA 1.436 50 residues pruned to eliminate duplicates Z: 45 33.922 2.069 0.659 0.604 0.932 0.727 CA 1.449 45 residues pruned to eliminate duplicates Z: 46 28.540 2.028 0.676 0.524 0.889 0.622 CA 1.375 46 residues pruned to eliminate duplicates Z: 44 28.664 2.051 0.625 0.591 0.860 0.628 CA 1.396 44 residues pruned to eliminate duplicates Z: 31 29.917 2.172 0.696 0.617 0.867 0.600 CB 1.531 31 residues pruned to eliminate duplicates Z: 49 34.576 2.067 0.716 0.561 0.917 0.625 CA 1.447 49 residues pruned to eliminate duplicates Z: 36 30.220 2.079 0.770 0.637 0.886 0.657 CA 1.378 36 residues pruned to eliminate duplicates Z: 34 36.836 2.142 0.812 0.667 0.939 0.727 CA 1.507 34 residues pruned to eliminate duplicates Z: 56 33.288 2.043 0.729 0.530 0.855 0.582 CA 1.444 56 residues pruned to eliminate duplicates Z: 52 31.359 2.016 0.716 0.526 0.882 0.667 CA 1.402 52 residues pruned to eliminate duplicates Z: 60 33.393 2.006 0.683 0.548 0.847 0.593 CB 1.449 60 residues pruned to eliminate duplicates Z: 44 31.738 2.045 0.790 0.577 0.907 0.628 CA 1.352 44 residues pruned to eliminate duplicates Z: 41 32.937 2.067 0.646 0.572 1.000 0.650 CA 1.428 41 residues pruned to eliminate duplicates Z: 50 38.668 2.062 0.820 0.628 0.898 0.551 CB 1.453 50 residues pruned to eliminate duplicates Z: 36 30.738 2.090 0.708 0.618 0.886 0.600 CB 1.471 36 residues pruned to eliminate duplicates Z: 16 11.152 1.810 0.406 0.533 0.867 0.600 CA 1.264 23 residues pruned to eliminate duplicates 6 1.980 1.467 0.582 0.311 0.600 0.400 CA 0.784 ? Z: 10 11.821 1.894 0.541 0.655 1.000 0.556 CA 1.169 10 residues pruned to eliminate duplicates Z: 63 36.510 2.001 0.652 0.536 0.903 0.581 CA 1.500 63 residues pruned to eliminate duplicates Z: 11 13.288 1.945 0.578 0.540 0.900 0.400 CA 1.462 11 residues pruned to eliminate duplicates Z: 51 31.017 2.008 0.716 0.584 0.860 0.540 CA 1.366 51 residues pruned to eliminate duplicates Z: 49 35.760 2.088 0.688 0.589 0.938 0.583 CA 1.434 49 residues pruned to eliminate duplicates Z: 52 34.974 2.027 0.738 0.596 0.941 0.667 CA 1.348 52 residues pruned to eliminate duplicates Z: 67 36.541 1.993 0.657 0.569 0.879 0.561 CA 1.450 60 residues pruned to eliminate duplicates Z: 10 13.554 1.705 1.149 0.883 0.778 0.333 CA 1.147 9 residues pruned to eliminate duplicates Z: 10 15.445 1.699 0.639 0.824 1.000 0.778 N 1.396 14 residues pruned to eliminate duplicates Z: 8 15.677 2.011 0.401 0.835 1.000 1.000 CA 1.575 8 residues pruned to eliminate duplicates Z: 15 18.994 1.979 0.640 0.645 0.929 0.714 CB 1.471 10 residues pruned to eliminate duplicates Z: 8 18.746 1.973 0.884 0.822 1.000 0.857 CA 1.442 8 residues pruned to eliminate duplicates Z: 15 19.260 1.971 0.771 0.667 0.857 0.714 CB 1.475 15 residues pruned to eliminate duplicates Z: 8 14.281 1.968 0.730 0.709 0.857 0.714 CA 1.530 8 residues pruned to eliminate duplicates Z: 16 16.843 1.875 0.732 0.548 1.000 0.600 CB 1.278 14 residues pruned to eliminate duplicates Z: 10 9.770 1.830 0.829 0.649 0.778 0.222 CB 1.088 10 residues pruned to eliminate duplicates Z: 16 14.784 1.868 0.652 0.532 1.000 0.467 CB 1.199 16 residues pruned to eliminate duplicates Z: 14 12.408 1.901 0.698 0.585 0.923 0.308 CB 1.064 14 residues pruned to eliminate duplicates Z: 10 7.677 1.681 0.591 0.469 0.889 0.222 CB 1.111 10 residues pruned to eliminate duplicates Z: 9 3.272 1.577 0.147 0.429 0.750 0.125 CA 0.918 9 residues pruned to eliminate duplicates Z: 47 34.593 2.039 0.527 0.556 0.935 0.565 CB 1.659 58 residues pruned to eliminate duplicates Z: 6 5.103 1.501 0.701 0.405 0.800 0.800 C 1.235 6 residues pruned to eliminate duplicates Z: 31 27.151 2.091 0.508 0.552 0.933 0.633 CA 1.602 31 residues pruned to eliminate duplicates Z: 38 29.015 2.091 0.545 0.505 0.919 0.595 CB 1.599 38 residues pruned to eliminate duplicates Z: 56 34.020 2.076 0.596 0.575 0.836 0.636 CB 1.540 56 residues pruned to eliminate duplicates Z: 6 4.099 1.873 0.389 0.247 0.800 0.600 CA 1.179 6 residues pruned to eliminate duplicates Z: 35 25.421 2.044 0.606 0.503 0.824 0.529 CB 1.607 35 residues pruned to eliminate duplicates Z: 39 27.664 2.033 0.620 0.543 0.816 0.579 CB 1.602 38 residues pruned to eliminate duplicates Z: 11 21.595 2.129 0.376 0.892 1.000 0.800 CB 1.674 11 residues pruned to eliminate duplicates Z: 27 26.321 2.065 0.652 0.502 0.962 0.500 CB 1.571 27 residues pruned to eliminate duplicates Z: 58 35.880 2.049 0.561 0.573 0.877 0.632 CB 1.579 58 residues pruned to eliminate duplicates Z: 30 28.535 2.102 0.593 0.586 0.897 0.793 CA 1.624 30 residues pruned to eliminate duplicates Z: 31 31.439 2.092 0.665 0.555 0.933 0.733 CB 1.673 31 residues pruned to eliminate duplicates Z: 31 31.689 2.090 0.569 0.592 0.933 0.767 CA 1.731 31 residues pruned to eliminate duplicates Z: 33 28.165 2.043 0.600 0.548 0.875 0.688 CA 1.660 33 residues pruned to eliminate duplicates Z: 46 32.197 2.050 0.530 0.571 0.933 0.644 CB 1.531 46 residues pruned to eliminate duplicates Z: 31 30.845 2.112 0.601 0.558 0.933 0.767 CB 1.687 31 residues pruned to eliminate duplicates Z: 60 35.976 2.033 0.551 0.592 0.898 0.593 CB 1.514 58 residues pruned to eliminate duplicates Z: 12 16.173 2.064 0.450 0.728 0.909 0.636 CB 1.460 12 residues pruned to eliminate duplicates Z: 13 15.888 2.013 0.358 0.675 0.917 0.583 CB 1.558 13 residues pruned to eliminate duplicates Z: 16 15.503 1.973 0.346 0.606 0.933 0.467 CB 1.460 16 residues pruned to eliminate duplicates Z: 9 26.136 2.278 0.659 0.873 1.000 0.750 CB 1.781 10 residues pruned to eliminate duplicates Z: 10 19.427 2.211 0.485 0.827 0.889 0.667 CB 1.672 10 residues pruned to eliminate duplicates Z: 12 18.503 2.104 0.614 0.752 0.818 0.364 CB 1.604 12 residues pruned to eliminate duplicates Z: 55 31.243 2.035 0.596 0.515 0.833 0.519 CB 1.548 55 residues pruned to eliminate duplicates Z: 12 15.485 2.083 0.521 0.721 0.727 0.364 CB 1.659 12 residues pruned to eliminate duplicates Z: 12 15.602 2.097 0.507 0.777 0.818 0.455 CB 1.425 12 residues pruned to eliminate duplicates Z: 12 16.460 2.056 0.484 0.639 0.909 0.727 CB 1.571 12 residues pruned to eliminate duplicates Z: 50 32.066 2.013 0.434 0.537 0.918 0.755 CA 1.666 50 residues pruned to eliminate duplicates Z: 13 19.746 1.949 1.006 0.557 1.000 0.833 CA 1.380 13 residues pruned to eliminate duplicates Z: 14 19.653 1.861 0.747 0.580 1.000 0.769 CB 1.552 14 residues pruned to eliminate duplicates Z: 12 22.733 1.972 0.979 0.565 1.000 0.818 CA 1.650 12 residues pruned to eliminate duplicates Z: 15 16.539 1.768 0.878 0.528 1.000 0.643 CB 1.295 13 residues pruned to eliminate duplicates Z: 6 8.465 1.713 1.050 0.380 1.000 0.600 N 1.225 6 residues pruned to eliminate duplicates Z: 19 22.688 2.004 0.749 0.562 0.889 0.722 CA 1.617 21 residues pruned to eliminate duplicates Z: 7 7.752 1.671 0.802 0.669 0.833 0.333 CB 1.078 7 residues pruned to eliminate duplicates Z: 16 17.610 1.918 0.863 0.549 0.867 0.600 CA 1.400 16 residues pruned to eliminate duplicates Z: 17 19.592 1.970 0.789 0.554 0.938 0.562 CA 1.406 17 residues pruned to eliminate duplicates Z: 9 9.693 1.720 0.647 0.551 1.000 0.375 CA 1.152 9 residues pruned to eliminate duplicates Z: 8 8.434 2.051 0.259 0.437 0.857 0.286 CA 1.536 8 residues pruned to eliminate duplicates Z: 22 26.550 2.077 0.630 0.627 1.000 0.667 CB 1.519 23 residues pruned to eliminate duplicates Z: 6 5.531 1.460 1.091 0.320 1.000 0.600 N 0.988 6 residues pruned to eliminate duplicates Z: 18 22.783 2.027 0.709 0.537 1.000 0.647 CA 1.538 18 residues pruned to eliminate duplicates Z: 23 26.503 2.071 0.651 0.623 1.000 0.636 CB 1.472 23 residues pruned to eliminate duplicates 7 1.694 1.404 0.389 0.316 0.833 0.333 CB 0.522 ? 7 1.804 1.389 0.792 0.270 0.833 0.500 CA 0.461 ? Z: 14 16.610 1.871 0.654 0.744 0.923 0.923 CA 1.297 14 residues pruned to eliminate duplicates Z: 23 14.869 1.815 0.208 0.564 0.909 0.545 CA 1.495 25 residues pruned to eliminate duplicates Z: 11 15.624 1.980 0.286 0.820 1.000 0.800 CA 1.470 11 residues pruned to eliminate duplicates Z: 18 19.349 1.947 0.455 0.704 1.000 0.765 CA 1.376 18 residues pruned to eliminate duplicates Z: 21 20.231 1.861 0.512 0.672 0.950 0.700 CB 1.444 21 residues pruned to eliminate duplicates Z: 18 22.041 2.007 0.467 0.637 1.000 0.765 CB 1.597 18 residues pruned to eliminate duplicates Z: 11 10.824 2.030 0.704 0.533 0.700 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 19 18.242 1.883 0.774 0.543 0.833 0.556 CB 1.482 19 residues pruned to eliminate duplicates Z: 22 18.812 1.815 0.743 0.635 0.952 0.714 CB 1.201 22 residues pruned to eliminate duplicates Z: 19 24.852 1.964 0.615 0.720 1.000 0.833 CB 1.514 19 residues pruned to eliminate duplicates Z: 11 22.159 1.916 0.940 0.900 1.000 0.500 CB 1.347 11 residues pruned to eliminate duplicates 330 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 6 D: 29 E: 11 F: 15 G: 9 H: 16 I: 30 J: 68 K: 58 L: 25 M: 22 N: 20 CC for partial structure against native data = 30.87 % ------------------------------------------------------------------------------ Global autotracing cycle 11 Phases from autotracing cycle 7 used as input for final density modification = 0.300, Contrast = 0.477, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, 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 0.677 0.684 0.670 0.628 0.606 0.592 0.545 0.516 0.483 0.458 0.816 0.826 0.818 0.781 0.763 0.742 0.687 0.647 0.606 0.575 N 3492 3481 3504 3487 3579 3458 3529 3654 3425 3218 Estimated mean FOM = 0.587 Pseudo-free CC = 61.88 % Best trace (cycle 7 with CC 31.60%) was saved as ./2gfg-2.1-parrot-mrncs/2gfg-2.1-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 11.2 - FFTs and peak-searches 18.0 - Sphere of influence 0.8 - Rest of density modification 0.0 - Alpha-helix search 2151.1 - Tripeptide search 6899.4 - Chain tracing 0.0 - NCS analysis 47.7 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:58:20 Total time: 9128.87 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 153.12 Used memory is bytes: 91696032