null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:41:31 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.ins Phases from ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.phi Native data from ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.hkl Listing output to ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.lst Phases output to ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.phs Poly-Ala trace output to ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 3 2 Allowed origin shift code: 14 34510 Reflections read from file ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.phi 34510 Reflections read from file ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.hkl 34510 Unique data, highest resolution = 2.670 Angstroms Anisotropic scaling: intensities multiplied by 0.000000h^2 +0.000000k^2 +0.000000l^2 +0.000000kl +0.000000hl +0.000000hk 43 Reflections with d > 2.870 and 0 in range 2.870 > d > 2.670 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 33 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.723 = 0.300, Contrast = 0.465, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.704, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.722, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.737, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.746, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.755, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.760, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2953 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 591 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.993 1.808 0.096 0.383 0.857 0.429 CB 1.510 B: 8 6.367 1.639 0.545 0.388 0.857 0.571 CB 1.249 C: 9 10.255 1.678 0.873 0.781 0.875 0.375 CB 1.029 D: 17 13.218 1.710 0.327 0.862 0.938 0.812 O 1.140 E: 12 14.922 1.710 0.574 0.898 1.000 0.818 O 1.196 F: 11 6.648 1.642 0.317 0.481 0.900 0.700 CB 1.101 G: 9 4.293 1.540 0.227 0.743 0.875 0.500 CB 0.739 H: 9 6.970 1.506 0.568 0.287 1.000 0.375 O 1.327 I: 9 4.051 1.595 0.135 0.299 0.875 0.250 CB 1.132 J: 11 5.147 1.662 0.233 0.344 0.700 0.600 CB 1.344 8 residues pruned to eliminate duplicates K: 6 3.632 1.482 0.007 0.683 0.800 0.400 N 1.151 L: 7 5.469 1.530 0.713 0.513 0.833 0.667 CB 1.009 7 residues pruned to eliminate duplicates M: 10 4.366 1.674 0.407 0.208 0.778 0.444 CB 1.122 8 residues pruned to eliminate duplicates N: 6 3.475 1.361 0.390 0.775 0.800 0.600 N 0.805 O: 6 3.051 1.574 0.604 0.298 0.600 0.600 CB 1.129 6 1.233 1.527 0.215 0.572 0.600 0.600 CB 0.462 ? P: 6 8.368 1.571 0.779 0.830 1.000 0.600 CA 1.007 Q: 12 10.270 1.558 0.700 0.895 0.818 0.455 N 1.024 12 residues pruned to eliminate duplicates R: 7 2.299 1.547 0.090 0.266 0.667 0.333 CB 1.089 6 1.952 1.234 0.484 0.700 0.800 0.600 N 0.497 ? S: 15 6.509 1.472 0.878 0.470 0.643 0.429 CB 1.009 T: 10 3.201 1.518 -0.017 0.160 0.889 0.556 CB 1.219 U: 6 6.372 1.731 0.489 0.761 1.000 0.800 CB 0.877 V: 6 4.002 1.589 0.378 0.447 0.800 0.600 O 1.078 6 residues pruned to eliminate duplicates W: 13 12.750 1.549 0.989 0.813 1.000 0.667 CB 0.910 X: 9 5.184 1.444 0.552 0.452 0.875 0.500 CB 0.982 Y: 8 6.746 1.718 0.481 0.445 0.857 0.714 CB 1.238 9 residues pruned to eliminate duplicates Z: 7 13.268 1.595 1.043 0.816 1.000 0.833 O 1.263 Z: 10 8.445 1.619 0.394 0.774 0.889 0.667 CB 1.101 Z: 7 9.201 1.662 0.460 0.804 1.000 0.833 CB 1.187 Z: 6 5.870 1.524 0.360 0.659 1.000 0.800 N 1.093 Z: 7 7.678 1.600 0.683 0.728 0.833 0.667 O 1.138 7 residues pruned to eliminate duplicates Z: 8 12.521 1.701 0.758 0.851 1.000 0.571 CB 1.171 7 residues pruned to eliminate duplicates Z: 14 11.653 1.645 0.427 0.836 0.923 0.846 CB 1.117 10 residues pruned to eliminate duplicates Z: 11 11.480 1.604 0.654 0.830 1.000 0.800 CB 1.029 Z: 13 10.747 1.608 0.526 0.795 0.833 0.750 CB 1.172 6 residues pruned to eliminate duplicates Z: 6 3.766 1.394 0.439 0.587 0.800 0.800 N 0.966 Z: 9 4.566 1.710 0.396 0.362 1.000 0.375 CB 0.784 Z: 9 10.159 1.716 0.589 0.866 1.000 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 10 7.304 1.710 0.768 0.534 0.778 0.667 CB 1.001 Z: 16 13.351 1.501 0.894 0.842 0.933 0.733 CB 0.968 11 residues pruned to eliminate duplicates Z: 7 5.523 1.627 1.012 0.573 0.667 0.667 CB 0.963 Z: 7 7.075 1.697 0.424 0.681 0.833 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 6 6.455 1.544 0.677 0.474 1.000 0.600 CB 1.145 Z: 12 8.579 1.541 0.922 0.776 0.727 0.364 O 0.942 9 residues pruned to eliminate duplicates Z: 14 8.923 1.727 0.660 0.325 0.923 0.462 CB 1.133 Z: 6 2.604 1.432 0.889 0.274 0.600 0.400 N 0.927 Z: 7 2.606 1.546 0.535 0.241 0.667 0.667 CB 0.908 7 residues pruned to eliminate duplicates Z: 18 8.542 1.670 0.476 0.476 0.706 0.294 CB 1.220 Z: 8 4.610 1.595 0.436 0.694 0.857 0.429 CB 0.743 Z: 8 6.817 1.589 0.436 0.616 0.857 0.714 O 1.181 8 residues pruned to eliminate duplicates Z: 6 3.370 1.666 -0.010 0.795 1.000 0.800 CB 0.705 Z: 6 4.464 1.590 0.405 0.420 0.800 0.600 CA 1.215 Z: 14 7.945 1.615 0.418 0.799 0.846 0.615 CB 0.875 14 residues pruned to eliminate duplicates Z: 7 4.530 1.535 0.156 0.572 0.833 0.500 O 1.166 Z: 7 3.382 1.593 0.050 0.256 0.833 0.333 N 1.311 Z: 9 14.476 1.615 0.939 0.858 1.000 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 12 8.259 1.621 0.401 0.849 1.000 0.818 CB 0.812 12 residues pruned to eliminate duplicates Z: 12 13.125 1.669 0.765 0.858 1.000 0.818 O 0.989 10 residues pruned to eliminate duplicates Z: 13 8.139 1.667 0.739 0.739 0.833 0.583 CB 0.785 13 residues pruned to eliminate duplicates Z: 6 2.499 1.424 0.519 0.289 0.600 0.600 C 1.092 Z: 8 4.398 1.547 0.376 0.374 0.714 0.571 O 1.250 4 residues pruned to eliminate duplicates Z: 8 2.694 1.665 -0.103 0.321 0.714 0.429 CB 1.163 Z: 7 8.103 1.592 0.484 0.788 1.000 0.667 N 1.087 5 residues pruned to eliminate duplicates Z: 9 3.098 1.446 0.642 0.194 0.750 0.500 CB 0.886 Z: 8 10.102 1.671 0.601 0.869 1.000 1.000 CB 1.043 8 residues pruned to eliminate duplicates Z: 9 5.870 1.395 0.755 0.665 0.750 0.375 N 0.970 Z: 6 2.461 1.336 1.077 0.321 0.600 0.400 CB 0.806 6 1.585 1.475 0.571 0.365 0.400 0.400 N 0.884 ? Z: 6 3.401 1.452 0.650 0.555 0.800 0.600 CB 0.752 Z: 6 3.343 1.555 0.494 0.299 0.800 0.400 N 1.007 Z: 6 7.882 1.637 0.707 0.667 0.800 0.400 O 1.351 6 residues pruned to eliminate duplicates Z: 6 6.932 1.659 0.748 0.549 0.800 0.800 N 1.275 Z: 17 4.365 1.393 0.671 0.195 0.750 0.438 CB 0.900 Z: 11 6.545 1.469 0.449 0.751 0.700 0.400 CB 1.111 Z: 11 5.147 1.512 0.563 0.343 0.800 0.200 O 1.021 Z: 6 4.025 1.554 0.771 0.467 0.800 0.800 O 0.846 Z: 7 3.461 1.572 0.566 0.459 0.833 0.333 CB 0.719 Z: 14 5.786 1.601 0.195 0.409 0.769 0.308 CB 1.200 Z: 8 9.380 1.561 0.639 0.560 1.000 0.286 N 1.307 10 residues pruned to eliminate duplicates Z: 23 8.868 1.742 0.353 0.277 0.818 0.227 CB 1.261 19 residues pruned to eliminate duplicates Z: 6 2.872 1.342 0.854 0.166 0.800 0.400 N 0.969 Z: 15 6.158 1.453 0.304 0.370 0.929 0.643 CB 1.076 Z: 9 5.552 1.506 0.433 0.782 1.000 0.750 CB 0.709 Z: 8 5.827 1.421 0.812 0.597 0.714 0.571 O 1.092 Z: 13 5.683 1.436 0.524 0.469 0.750 0.250 CB 1.032 Z: 11 6.467 1.692 0.510 0.323 0.800 0.400 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 5.189 1.634 0.183 0.617 1.000 0.833 CB 0.981 Z: 10 10.098 1.705 0.355 0.860 1.000 0.889 O 1.071 10 residues pruned to eliminate duplicates Z: 7 4.193 1.511 0.220 0.484 0.833 0.833 CB 1.132 Z: 7 5.802 1.569 0.336 0.432 1.000 0.833 CB 1.211 Z: 7 5.471 1.549 0.549 0.499 1.000 0.500 N 0.932 6 residues pruned to eliminate duplicates Z: 9 2.514 1.552 0.341 0.181 0.625 0.375 CB 1.003 Z: 6 4.496 1.401 0.428 0.831 0.800 0.800 CB 0.943 Z: 7 6.736 1.630 0.544 0.818 0.833 0.667 CB 0.995 8 residues pruned to eliminate duplicates 6 1.290 1.521 0.587 0.632 0.800 0.600 CB 0.264 ? Z: 11 4.814 1.632 0.146 0.325 1.000 0.500 CB 0.987 Z: 8 3.765 1.458 0.273 0.239 0.857 0.429 CB 1.211 Z: 7 3.830 1.141 0.462 0.688 1.000 0.833 CB 0.789 6 0.971 1.427 0.523 0.278 0.600 0.400 CB 0.428 ? Z: 10 7.783 1.759 0.622 0.390 0.778 0.667 CB 1.313 21 residues pruned to eliminate duplicates Z: 6 3.214 1.447 0.603 0.288 0.800 0.600 N 0.983 Z: 8 3.611 1.524 0.184 0.362 0.714 0.429 O 1.228 Z: 17 9.677 1.669 0.788 0.359 0.750 0.312 CB 1.259 24 residues pruned to eliminate duplicates Z: 8 4.478 1.578 0.292 0.799 1.000 0.714 CB 0.639 Z: 8 5.102 1.311 0.380 0.800 0.857 0.714 O 0.957 7 residues pruned to eliminate duplicates Z: 10 5.150 1.168 0.777 0.419 0.889 0.556 N 1.013 Z: 7 7.081 1.568 0.666 0.783 1.000 0.500 N 0.863 7 residues pruned to eliminate duplicates Z: 7 2.686 1.170 0.639 0.766 0.833 0.333 N 0.542 9 1.812 1.621 0.022 0.180 0.500 0.375 CB 1.138 ? Z: 7 3.464 1.523 -0.082 0.635 0.833 0.667 N 1.069 Z: 10 8.752 1.609 0.524 0.636 1.000 0.556 CB 1.048 10 residues pruned to eliminate duplicates Z: 8 3.127 1.476 0.621 0.265 0.714 0.714 CB 0.904 Z: 10 4.470 1.394 0.196 0.459 1.000 0.667 CB 0.931 5 residues pruned to eliminate duplicates 8 1.889 1.560 0.106 0.339 0.857 0.429 N 0.575 ? Z: 11 6.195 1.480 0.413 0.573 0.700 0.500 CB 1.247 9 residues pruned to eliminate duplicates Z: 12 19.118 1.794 0.794 0.873 1.000 0.818 O 1.305 13 residues pruned to eliminate duplicates Z: 8 3.807 1.584 0.197 0.762 1.000 0.857 CB 0.601 8 residues pruned to eliminate duplicates Z: 9 5.366 1.312 1.164 0.546 0.875 0.625 CB 0.730 Z: 7 3.920 1.437 0.131 0.522 0.833 0.500 N 1.156 Z: 6 4.213 1.499 0.508 0.298 0.800 0.400 O 1.306 Z: 7 4.057 1.453 0.412 0.457 0.667 0.167 N 1.265 Z: 7 2.556 1.222 0.742 0.272 0.667 0.333 N 0.952 Z: 13 7.261 1.640 0.706 0.336 0.750 0.250 CB 1.196 13 residues pruned to eliminate duplicates Z: 10 7.724 1.399 0.614 0.817 1.000 0.667 CB 0.866 12 residues pruned to eliminate duplicates 6 1.421 1.151 0.287 0.299 0.800 0.400 O 0.671 ? Z: 16 5.639 1.536 0.325 0.386 0.733 0.467 CB 1.102 Z: 11 7.803 1.654 0.520 0.861 0.900 0.700 CB 0.801 10 residues pruned to eliminate duplicates Z: 14 4.416 1.391 0.453 0.350 0.692 0.231 N 1.029 Z: 8 4.815 1.344 0.899 0.647 0.714 0.571 CB 0.871 Z: 9 4.648 1.666 0.238 0.379 0.875 0.375 CB 1.036 9 residues pruned to eliminate duplicates Z: 7 3.500 1.359 0.690 0.567 0.833 0.500 O 0.700 Z: 8 2.367 1.493 -0.068 0.303 0.857 0.714 CB 0.934 Z: 9 4.040 1.394 0.512 0.278 0.875 0.375 N 0.995 Z: 12 3.677 1.461 0.324 0.257 0.818 0.545 CB 0.925 10 residues pruned to eliminate duplicates Z: 6 2.497 1.334 0.498 0.540 0.600 0.400 CB 0.895 2 residues pruned to eliminate duplicates Z: 14 5.267 1.519 0.355 0.279 0.846 0.385 CB 1.077 Z: 9 3.421 1.478 0.527 0.343 0.625 0.500 N 1.017 7 residues pruned to eliminate duplicates Z: 18 6.027 1.642 0.593 0.345 0.647 0.294 CB 1.022 8 residues pruned to eliminate duplicates Z: 11 6.748 1.579 0.437 0.494 0.900 0.600 CB 1.052 5 residues pruned to eliminate duplicates Z: 9 3.351 1.235 0.696 0.345 0.875 0.500 O 0.765 Z: 12 8.382 1.557 0.694 0.484 0.818 0.364 CB 1.190 Z: 6 2.888 1.226 0.539 0.639 0.800 0.800 CB 0.751 Z: 7 2.576 1.293 0.500 0.396 0.667 0.333 N 0.908 Z: 11 4.842 1.501 0.610 0.289 0.700 0.500 CB 1.148 12 residues pruned to eliminate duplicates Z: 9 7.009 1.493 0.643 0.569 1.000 0.500 CB 0.944 Z: 8 4.296 1.568 0.662 0.390 0.714 0.286 CB 0.980 Z: 8 4.870 1.382 0.244 0.647 0.857 0.714 O 1.089 7 residues pruned to eliminate duplicates Z: 6 3.082 1.336 0.542 0.384 0.800 0.600 CB 0.946 Z: 7 3.220 1.249 0.505 0.818 1.000 0.833 CB 0.531 6 1.436 1.465 0.010 0.299 0.800 0.600 CB 0.680 ? Z: 6 3.153 1.605 -0.093 0.689 1.000 0.400 O 0.815 Z: 6 2.982 1.483 0.390 0.448 0.600 0.600 N 1.137 Z: 11 5.056 1.595 0.308 0.330 0.800 0.200 N 1.154 Z: 9 2.695 1.445 0.244 0.268 0.625 0.375 CB 1.105 5 residues pruned to eliminate duplicates Z: 6 6.999 1.594 0.282 0.689 1.000 0.800 C 1.288 5 residues pruned to eliminate duplicates 369 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 13 D: 7 E: 10 F: 14 G: 14 H: 19 I: 17 J: 9 K: 7 L: 10 M: 7 N: 22 O: 21 P: 8 Q: 13 R: 6 S: 10 T: 9 U: 26 V: 10 W: 10 X: 18 Y: 11 Z: 11 Z: 9 Z: 8 Z: 6 Z: 28 CC for partial structure against native data = 19.71 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.525, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.642, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.747, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.773, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.793, Connect. = 0.732 for dens.mod. cycle 5 = 0.300, Contrast = 0.801, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.810, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.812, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.812, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2942 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 545 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 16.974 1.998 0.444 0.883 1.000 0.875 CB 1.504 B: 9 7.334 1.766 0.744 0.355 0.875 0.375 CB 1.126 C: 9 7.538 1.974 0.530 0.451 0.625 0.500 CB 1.484 8 residues pruned to eliminate duplicates D: 8 11.091 2.178 0.673 0.671 0.714 0.714 CB 1.375 E: 14 9.638 1.688 0.606 0.387 0.923 0.538 CB 1.205 9 residues pruned to eliminate duplicates F: 14 12.136 1.771 0.583 0.814 0.923 0.769 CB 0.990 G: 16 22.772 2.010 0.372 0.890 1.000 0.800 CB 1.535 H: 11 14.368 1.961 0.521 0.834 0.900 0.800 O 1.268 I: 9 5.854 1.700 0.003 0.500 0.875 0.750 O 1.388 J: 14 9.396 1.693 0.445 0.619 0.846 0.538 CB 1.125 K: 17 14.876 1.896 0.577 0.511 0.938 0.688 CB 1.312 L: 13 6.988 1.861 0.434 0.420 0.833 0.333 CB 0.986 M: 10 10.317 1.826 0.656 0.536 0.889 0.889 CB 1.236 N: 13 20.573 1.936 0.566 0.859 1.000 0.750 CB 1.442 12 residues pruned to eliminate duplicates O: 10 6.445 1.622 0.223 0.690 0.778 0.556 CB 1.170 P: 9 5.680 1.814 0.710 0.338 0.625 0.500 CB 1.237 Q: 9 12.596 1.895 0.401 0.831 0.875 0.875 O 1.441 9 residues pruned to eliminate duplicates R: 13 17.092 1.906 0.457 0.886 1.000 0.667 CB 1.282 S: 16 18.688 1.783 0.603 0.843 0.933 0.733 CB 1.347 9 residues pruned to eliminate duplicates T: 12 15.025 1.868 0.595 0.832 0.909 0.636 O 1.256 10 residues pruned to eliminate duplicates U: 15 14.600 1.844 0.572 0.886 1.000 0.857 CB 0.971 15 residues pruned to eliminate duplicates V: 6 16.701 2.290 0.671 0.738 1.000 0.800 CB 1.576 8 residues pruned to eliminate duplicates W: 11 15.214 1.870 0.731 0.864 1.000 0.900 CB 1.089 X: 15 21.869 1.779 0.788 0.894 0.929 0.786 CB 1.420 13 residues pruned to eliminate duplicates Y: 14 11.328 1.865 0.398 0.753 0.846 0.615 CB 1.136 Z: 16 21.806 1.981 0.336 0.943 1.000 0.933 O 1.474 16 residues pruned to eliminate duplicates Z: 9 9.753 1.817 0.392 0.902 1.000 1.000 CB 0.973 5 residues pruned to eliminate duplicates Z: 18 21.834 1.858 0.786 0.877 0.941 0.824 CB 1.231 18 residues pruned to eliminate duplicates Z: 8 13.567 1.895 0.854 0.832 1.000 0.857 CB 1.096 Z: 7 7.434 1.582 0.840 0.787 1.000 0.833 CB 0.810 Z: 9 9.142 1.696 0.434 0.838 1.000 0.750 CB 0.994 Z: 10 7.671 1.694 0.693 0.618 0.889 0.333 CB 0.897 Z: 13 15.074 1.933 0.587 0.866 1.000 0.917 CB 1.038 13 residues pruned to eliminate duplicates Z: 14 15.196 1.920 0.517 0.833 0.923 0.769 CB 1.176 14 residues pruned to eliminate duplicates Z: 17 9.320 1.735 0.421 0.534 0.875 0.500 CB 1.044 16 residues pruned to eliminate duplicates Z: 13 19.353 2.007 0.615 0.872 1.000 0.750 CB 1.257 11 residues pruned to eliminate duplicates Z: 12 14.748 1.951 0.797 0.804 0.818 0.455 CB 1.189 12 residues pruned to eliminate duplicates Z: 7 11.648 1.655 0.801 0.827 1.000 0.833 N 1.202 Z: 12 18.851 2.019 0.730 0.871 1.000 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 6 4.735 1.700 0.668 0.593 0.800 0.600 CB 0.854 Z: 8 5.473 1.891 0.245 0.330 0.857 0.429 CB 1.236 8 residues pruned to eliminate duplicates 6 1.353 1.409 0.287 0.433 0.600 0.400 CB 0.596 ? Z: 6 2.496 1.515 0.529 0.769 0.600 0.400 CB 0.633 Z: 8 10.436 1.872 0.352 0.839 1.000 0.857 CB 1.164 7 residues pruned to eliminate duplicates Z: 11 10.085 1.600 0.458 0.890 1.000 1.000 CB 0.983 7 residues pruned to eliminate duplicates Z: 8 4.470 1.658 -0.012 0.532 1.000 0.857 CB 1.000 Z: 6 6.471 1.502 0.796 0.811 1.000 0.800 N 0.818 Z: 9 16.299 1.967 0.735 0.888 1.000 0.875 CB 1.217 9 residues pruned to eliminate duplicates Z: 16 16.881 1.802 0.426 0.873 1.000 0.867 CB 1.235 17 residues pruned to eliminate duplicates Z: 8 8.452 1.786 0.523 0.682 0.714 0.429 CB 1.392 Z: 10 5.045 1.579 0.512 0.713 0.889 0.778 CB 0.653 Z: 13 16.096 1.870 0.379 0.928 1.000 0.750 CB 1.262 13 residues pruned to eliminate duplicates Z: 13 21.155 2.087 0.574 0.910 1.000 0.750 CB 1.319 15 residues pruned to eliminate duplicates Z: 12 14.753 1.917 0.184 0.835 1.000 0.818 CB 1.468 12 residues pruned to eliminate duplicates Z: 6 2.454 1.490 0.936 0.293 0.400 0.400 CB 1.199 Z: 12 12.578 1.849 0.689 0.859 0.909 0.545 CB 0.983 11 residues pruned to eliminate duplicates Z: 7 3.729 1.592 0.488 0.317 0.833 0.333 N 0.944 Z: 11 11.461 1.715 0.537 0.836 0.900 0.700 CB 1.144 Z: 13 9.531 1.620 0.531 0.811 0.833 0.667 CB 1.016 11 residues pruned to eliminate duplicates Z: 11 11.009 1.766 0.290 0.898 1.000 0.900 CB 1.092 5 residues pruned to eliminate duplicates Z: 7 3.650 1.742 0.190 0.371 0.833 0.833 CB 0.990 7 residues pruned to eliminate duplicates Z: 13 13.824 1.834 0.561 0.815 0.917 0.833 CB 1.156 20 residues pruned to eliminate duplicates Z: 15 15.675 1.874 0.574 0.854 0.929 0.643 CB 1.129 15 residues pruned to eliminate duplicates Z: 7 6.165 1.487 0.832 0.850 0.833 0.833 CB 0.822 6 residues pruned to eliminate duplicates Z: 8 6.807 1.842 0.673 0.472 0.714 0.571 N 1.202 Z: 14 20.009 1.916 0.624 0.896 1.000 0.769 CB 1.277 13 residues pruned to eliminate duplicates Z: 9 2.664 1.711 0.113 0.090 0.875 0.250 CB 0.957 Z: 6 2.188 1.677 0.488 0.226 0.600 0.200 CB 0.901 Z: 12 6.519 1.744 0.384 0.402 0.727 0.455 N 1.241 12 residues pruned to eliminate duplicates Z: 15 12.962 1.827 0.452 0.839 1.000 0.857 CB 0.975 14 residues pruned to eliminate duplicates Z: 6 6.229 1.941 0.262 0.455 1.000 0.400 CB 1.191 Z: 6 4.499 1.610 0.563 0.418 1.000 0.600 CB 0.871 Z: 10 7.746 1.741 0.744 0.460 0.778 0.667 N 1.139 8 residues pruned to eliminate duplicates Z: 7 2.579 1.621 0.246 0.513 0.667 0.333 CB 0.771 7 residues pruned to eliminate duplicates Z: 14 11.808 1.816 0.327 0.915 1.000 0.923 CB 0.960 12 residues pruned to eliminate duplicates Z: 7 7.262 1.903 0.287 0.651 1.000 0.667 CB 1.051 Z: 19 25.925 1.852 0.678 0.905 0.944 0.889 CB 1.482 17 residues pruned to eliminate duplicates Z: 13 11.497 1.825 0.380 0.851 0.917 0.750 CB 1.064 13 residues pruned to eliminate duplicates Z: 6 5.987 1.573 0.416 0.741 1.000 1.000 CB 0.968 Z: 8 5.278 1.291 0.988 0.732 0.857 0.571 CB 0.736 7 residues pruned to eliminate duplicates Z: 7 3.335 1.890 -0.128 0.464 0.833 0.667 CB 1.028 7 residues pruned to eliminate duplicates Z: 10 3.082 1.823 -0.042 0.270 0.778 0.333 CB 0.981 Z: 11 8.124 1.847 0.249 0.706 0.900 0.800 CB 1.026 11 residues pruned to eliminate duplicates Z: 22 9.457 1.789 0.374 0.464 0.857 0.571 CB 1.017 22 residues pruned to eliminate duplicates Z: 12 20.927 1.984 0.941 0.869 0.909 0.364 CB 1.316 12 residues pruned to eliminate duplicates Z: 6 7.556 1.485 0.751 0.825 1.000 0.800 CB 0.981 Z: 16 13.133 1.812 0.577 0.510 0.867 0.467 N 1.356 16 residues pruned to eliminate duplicates Z: 16 11.105 1.808 0.311 0.491 0.933 0.800 CB 1.308 16 residues pruned to eliminate duplicates Z: 12 8.087 1.682 0.588 0.719 0.818 0.455 CB 0.916 12 residues pruned to eliminate duplicates Z: 9 3.115 1.554 0.363 0.197 0.750 0.500 CB 0.995 Z: 9 8.254 1.554 0.249 0.800 1.000 0.625 CB 1.156 10 residues pruned to eliminate duplicates Z: 12 13.034 1.893 0.635 0.861 0.909 0.727 CB 1.026 12 residues pruned to eliminate duplicates Z: 9 3.019 1.506 0.621 0.332 0.625 0.500 CB 0.840 Z: 6 7.256 1.542 1.110 0.817 0.800 0.600 CB 0.946 Z: 8 7.344 1.791 0.668 0.846 1.000 0.571 CB 0.690 8 residues pruned to eliminate duplicates Z: 10 8.705 1.411 0.690 0.624 1.000 0.667 CA 1.083 10 residues pruned to eliminate duplicates Z: 7 5.068 1.426 0.384 0.609 1.000 0.333 CB 0.945 Z: 10 4.837 1.432 0.379 0.315 0.889 0.444 O 1.127 Z: 15 14.312 1.773 0.598 0.908 1.000 0.571 CB 0.959 16 residues pruned to eliminate duplicates Z: 11 10.969 1.725 0.564 0.503 0.900 0.600 O 1.424 Z: 15 15.310 1.867 0.466 0.903 1.000 0.786 CB 1.066 15 residues pruned to eliminate duplicates Z: 13 6.916 1.509 0.530 0.445 0.833 0.750 O 1.097 13 residues pruned to eliminate duplicates Z: 6 2.691 1.602 0.123 0.444 0.800 0.800 CB 0.886 Z: 27 11.576 1.706 0.456 0.503 0.923 0.462 CB 0.987 18 residues pruned to eliminate duplicates Z: 13 5.644 1.688 0.369 0.429 0.750 0.417 CB 1.012 13 residues pruned to eliminate duplicates Z: 10 11.193 2.112 0.504 0.550 0.889 0.778 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 10.050 1.878 0.295 0.700 1.000 1.000 O 1.541 Z: 25 6.839 1.533 0.334 0.220 0.833 0.208 CB 1.139 Z: 15 12.926 1.763 0.523 0.845 1.000 0.929 CB 0.957 15 residues pruned to eliminate duplicates Z: 13 6.501 1.737 0.516 0.362 0.750 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 6 3.795 1.643 -0.082 0.850 1.000 0.800 CB 0.834 5 residues pruned to eliminate duplicates Z: 16 23.288 1.973 0.632 0.887 0.933 0.800 CB 1.442 16 residues pruned to eliminate duplicates Z: 9 8.551 1.850 0.379 0.543 0.875 0.750 CB 1.299 7 residues pruned to eliminate duplicates Z: 7 6.440 1.735 0.201 0.402 1.000 0.500 CB 1.399 Z: 11 13.341 2.034 0.663 0.864 0.900 0.700 CB 1.017 11 residues pruned to eliminate duplicates Z: 8 3.964 1.629 0.399 0.275 0.714 0.286 CB 1.188 Z: 15 11.661 1.841 0.551 0.367 0.857 0.357 CB 1.468 18 residues pruned to eliminate duplicates Z: 7 3.245 1.689 0.256 0.282 0.667 0.500 N 1.199 Z: 10 8.973 1.703 0.722 0.382 0.778 0.333 CA 1.487 10 residues pruned to eliminate duplicates Z: 9 5.846 1.576 0.706 0.689 0.625 0.375 CB 1.035 9 residues pruned to eliminate duplicates Z: 8 3.665 1.463 0.139 0.439 0.857 0.714 CB 1.033 Z: 9 7.954 1.585 0.253 0.904 1.000 1.000 CB 1.009 Z: 14 22.598 1.858 0.655 0.895 1.000 0.769 N 1.461 14 residues pruned to eliminate duplicates Z: 10 3.719 1.546 0.425 0.360 0.667 0.444 N 0.981 9 residues pruned to eliminate duplicates Z: 13 9.962 1.417 0.627 0.872 0.833 0.583 CB 1.090 6 residues pruned to eliminate duplicates Z: 12 2.790 1.326 0.611 0.240 0.545 0.364 CB 0.976 Z: 12 10.736 1.945 0.519 0.539 0.818 0.455 CB 1.289 14 residues pruned to eliminate duplicates Z: 14 11.954 1.801 0.552 0.745 0.923 0.462 CB 1.032 14 residues pruned to eliminate duplicates Z: 13 14.856 1.599 0.881 0.814 0.917 0.583 N 1.184 13 residues pruned to eliminate duplicates Z: 9 6.253 1.694 0.496 0.361 0.875 0.375 N 1.158 9 residues pruned to eliminate duplicates Z: 7 2.355 1.656 0.231 0.232 0.833 0.500 CB 0.773 Z: 6 4.642 1.539 0.004 0.566 1.000 0.400 CA 1.260 Z: 8 6.590 1.656 0.646 0.483 0.714 0.571 N 1.301 Z: 8 4.302 1.654 0.381 0.724 0.857 0.429 CB 0.679 7 residues pruned to eliminate duplicates Z: 6 3.548 1.432 0.694 0.364 0.800 0.600 CB 0.946 Z: 13 8.986 1.602 0.338 0.815 0.917 0.583 CB 1.004 Z: 7 6.723 1.580 0.525 0.492 1.000 0.833 CB 1.149 7 residues pruned to eliminate duplicates Z: 11 6.699 1.584 0.485 0.443 0.800 0.500 O 1.193 19 residues pruned to eliminate duplicates Z: 7 6.279 1.240 0.503 0.781 1.000 1.000 C 1.073 8 1.609 1.451 0.227 0.205 0.429 0.429 N 1.130 ? Z: 10 12.250 1.979 0.645 0.854 0.778 0.778 CB 1.191 10 residues pruned to eliminate duplicates Z: 8 2.492 1.537 0.110 0.673 0.857 0.714 CB 0.549 Z: 13 5.413 1.520 0.598 0.377 0.750 0.500 CB 0.979 6 residues pruned to eliminate duplicates Z: 6 2.477 1.638 0.439 0.358 0.600 0.400 CB 0.913 Z: 9 8.669 1.761 0.474 0.459 1.000 0.375 CB 1.231 9 residues pruned to eliminate duplicates Z: 8 4.294 1.652 0.354 0.882 1.000 0.857 CB 0.525 Z: 12 3.852 1.709 0.218 0.361 0.636 0.455 N 1.018 12 residues pruned to eliminate duplicates Z: 7 6.032 1.872 0.559 0.339 0.833 0.500 CB 1.207 Z: 10 6.237 1.805 0.458 0.316 0.889 0.556 CB 1.089 10 residues pruned to eliminate duplicates 8 1.882 1.622 0.199 0.237 0.571 0.286 CB 0.868 ? Z: 10 2.323 1.663 0.178 0.229 0.667 0.556 CB 0.813 Z: 8 2.512 1.520 0.331 0.248 0.571 0.571 CB 1.098 Z: 11 5.364 1.623 0.927 0.423 0.900 0.400 CB 0.653 4 residues pruned to eliminate duplicates Z: 14 22.504 1.927 0.867 0.856 1.000 0.615 CB 1.280 14 residues pruned to eliminate duplicates Z: 12 14.955 1.761 0.805 0.758 1.000 0.636 CB 1.128 10 residues pruned to eliminate duplicates Z: 10 2.367 1.399 0.742 0.390 0.667 0.444 CB 0.546 Z: 9 9.104 1.656 0.461 0.443 1.000 0.875 N 1.411 9 residues pruned to eliminate duplicates Z: 13 22.136 1.986 0.698 0.926 1.000 0.667 CB 1.330 13 residues pruned to eliminate duplicates 6 1.948 1.359 0.411 0.220 0.600 0.200 C 1.053 ? Z: 10 12.297 1.756 0.584 0.876 1.000 0.667 CB 1.071 11 residues pruned to eliminate duplicates Z: 13 6.962 1.669 0.346 0.229 0.917 0.333 CB 1.338 Z: 6 3.080 1.472 -0.068 0.719 0.800 0.800 CB 1.030 Z: 10 15.996 1.735 0.852 0.880 1.000 0.889 N 1.203 11 residues pruned to eliminate duplicates Z: 9 3.652 1.320 0.586 0.260 0.750 0.375 N 1.083 Z: 8 4.567 1.488 0.644 0.711 1.000 0.857 CB 0.583 Z: 7 3.920 1.569 0.263 0.299 1.000 0.500 N 1.011 Z: 9 11.352 1.678 0.501 0.824 1.000 0.875 CB 1.203 9 residues pruned to eliminate duplicates Z: 15 13.277 1.803 0.792 0.714 0.929 0.571 CB 0.974 15 residues pruned to eliminate duplicates Z: 10 9.770 1.483 0.346 0.892 1.000 0.667 O 1.172 Z: 18 15.505 1.604 0.616 0.828 0.882 0.647 CB 1.239 13 residues pruned to eliminate duplicates Z: 7 4.660 1.737 0.356 0.400 1.000 0.333 CB 0.898 Z: 10 7.608 1.695 0.497 0.848 0.889 0.778 CB 0.834 9 residues pruned to eliminate duplicates Z: 7 3.918 1.384 0.384 0.446 0.833 0.500 N 1.059 Z: 7 3.363 1.518 0.781 0.249 0.667 0.500 CB 1.017 Z: 13 22.689 2.009 0.508 0.840 1.000 0.750 CB 1.613 13 residues pruned to eliminate duplicates Z: 10 6.310 1.681 0.460 0.438 0.667 0.556 CA 1.371 10 residues pruned to eliminate duplicates Z: 6 4.684 1.575 0.536 0.435 0.800 0.600 CB 1.157 Z: 7 2.613 1.396 0.723 0.331 0.667 0.333 N 0.801 Z: 13 14.350 1.872 0.704 0.858 1.000 0.833 CB 0.956 14 residues pruned to eliminate duplicates Z: 6 2.666 1.346 -0.145 0.877 1.000 0.800 O 0.752 7 1.865 1.404 0.278 0.276 0.667 0.333 C 0.820 ? Z: 8 6.851 1.519 0.225 0.825 1.000 0.571 O 1.050 8 residues pruned to eliminate duplicates Z: 10 9.757 1.769 0.388 0.656 0.889 0.667 CB 1.289 Z: 8 3.912 1.585 0.833 0.406 0.857 0.571 CB 0.655 Z: 12 5.742 1.439 0.459 0.351 0.909 0.364 N 1.067 Z: 10 7.755 1.588 0.425 0.823 0.889 0.778 CB 0.971 10 residues pruned to eliminate duplicates Z: 9 6.213 1.894 0.529 0.458 0.875 0.625 CB 0.905 9 residues pruned to eliminate duplicates Z: 8 5.293 1.661 0.017 0.835 1.000 0.857 CB 0.888 8 residues pruned to eliminate duplicates Z: 9 7.834 1.715 0.841 0.604 0.875 0.750 N 0.909 9 residues pruned to eliminate duplicates Z: 14 6.427 1.630 0.764 0.297 0.769 0.385 CB 1.011 Z: 9 4.445 1.656 0.361 0.385 0.750 0.375 CB 1.051 Z: 7 6.117 1.495 0.510 0.872 0.833 0.500 O 0.968 8 residues pruned to eliminate duplicates Z: 8 3.253 1.420 0.519 0.721 0.857 0.429 N 0.545 7 residues pruned to eliminate duplicates Z: 8 4.960 1.460 0.525 0.591 0.857 0.571 N 0.900 8 residues pruned to eliminate duplicates Z: 7 5.350 1.411 0.662 0.512 0.833 0.333 N 1.104 Z: 12 4.528 1.577 0.279 0.356 0.727 0.545 CB 1.087 Using tripeptides from previous cycle as seeds Z: 6 2.814 1.378 0.884 0.366 0.600 0.400 O 0.933 Z: 6 3.450 1.502 0.543 0.401 1.000 0.800 CA 0.739 6 residues pruned to eliminate duplicates Z: 8 7.367 1.849 0.776 0.441 0.857 0.429 CB 1.052 8 residues pruned to eliminate duplicates Z: 24 11.866 1.762 0.639 0.497 0.826 0.609 CB 1.040 24 residues pruned to eliminate duplicates Z: 19 11.451 1.772 0.581 0.489 0.889 0.667 CB 1.096 19 residues pruned to eliminate duplicates Z: 14 3.923 1.663 0.341 0.206 0.769 0.538 CB 0.898 14 residues pruned to eliminate duplicates Z: 6 9.860 1.845 0.369 0.853 1.000 0.800 CB 1.290 7 residues pruned to eliminate duplicates Z: 6 7.943 1.685 0.394 0.815 1.000 0.400 CB 1.149 8 residues pruned to eliminate duplicates Z: 9 4.569 1.355 0.422 0.648 1.000 0.250 O 0.730 6 residues pruned to eliminate duplicates Z: 8 4.860 1.411 0.419 0.842 1.000 0.714 CB 0.684 8 residues pruned to eliminate duplicates Z: 14 9.864 1.790 0.635 0.632 0.769 0.385 CB 1.074 Z: 12 11.536 1.821 0.695 0.807 0.909 0.636 CB 0.949 12 residues pruned to eliminate duplicates Z: 10 10.917 1.802 0.564 0.869 0.889 0.556 CB 1.061 10 residues pruned to eliminate duplicates Z: 14 15.329 1.830 0.682 0.761 0.923 0.769 CB 1.186 29 residues pruned to eliminate duplicates Z: 8 10.837 1.884 0.471 0.843 1.000 0.571 CB 1.101 Z: 11 13.079 1.845 0.738 0.865 1.000 0.900 CB 0.945 19 residues pruned to eliminate duplicates Z: 20 11.635 1.905 0.635 0.574 0.842 0.316 CB 0.947 20 residues pruned to eliminate duplicates Z: 12 11.572 1.837 0.585 0.824 1.000 0.545 CB 0.905 12 residues pruned to eliminate duplicates Z: 11 14.550 1.892 1.056 0.789 1.000 0.600 CB 0.918 11 residues pruned to eliminate duplicates Z: 24 15.320 1.868 0.749 0.563 0.913 0.696 CB 1.007 21 residues pruned to eliminate duplicates Z: 10 11.971 1.798 0.937 0.837 1.000 0.667 CB 0.857 9 residues pruned to eliminate duplicates Z: 7 5.862 1.503 0.913 0.414 0.833 0.667 O 1.093 Z: 13 20.352 1.860 0.759 0.904 1.000 0.917 CB 1.280 13 residues pruned to eliminate duplicates Z: 8 9.779 1.882 0.706 0.490 0.857 0.286 CB 1.356 8 residues pruned to eliminate duplicates Z: 6 4.871 1.887 0.420 0.464 0.800 0.600 CB 1.054 6 residues pruned to eliminate duplicates Z: 14 15.644 1.919 0.404 0.665 0.923 0.538 CB 1.498 14 residues pruned to eliminate duplicates Z: 12 17.781 1.942 0.499 0.864 0.909 0.545 O 1.486 12 residues pruned to eliminate duplicates Z: 13 16.374 1.935 0.583 0.733 0.833 0.750 N 1.502 13 residues pruned to eliminate duplicates Z: 14 19.315 1.937 0.550 0.776 1.000 0.615 N 1.398 14 residues pruned to eliminate duplicates Z: 9 18.456 2.111 0.675 0.762 0.875 0.750 O 1.672 9 residues pruned to eliminate duplicates Z: 16 11.808 1.833 0.588 0.626 0.933 0.733 CB 0.996 16 residues pruned to eliminate duplicates Z: 17 11.984 1.746 0.549 0.593 0.875 0.438 CB 1.159 17 residues pruned to eliminate duplicates Z: 14 16.661 1.954 0.593 0.781 0.923 0.692 CB 1.255 14 residues pruned to eliminate duplicates Z: 9 5.210 1.750 0.441 0.477 0.875 0.500 CB 0.854 9 residues pruned to eliminate duplicates Z: 14 14.661 1.944 0.472 0.822 0.923 0.692 CB 1.164 14 residues pruned to eliminate duplicates Z: 15 15.453 1.855 0.385 0.780 1.000 0.929 CB 1.256 14 residues pruned to eliminate duplicates Z: 13 14.635 1.911 0.412 0.867 1.000 0.833 CB 1.145 13 residues pruned to eliminate duplicates Z: 15 14.184 1.838 0.766 0.655 1.000 0.714 CB 1.011 15 residues pruned to eliminate duplicates Z: 12 18.458 2.037 0.645 0.875 1.000 1.000 CB 1.208 12 residues pruned to eliminate duplicates Z: 17 17.076 1.907 0.605 0.697 0.938 0.812 CB 1.243 19 residues pruned to eliminate duplicates Z: 13 17.158 1.978 0.541 0.876 1.000 0.833 CB 1.181 13 residues pruned to eliminate duplicates Z: 18 14.279 1.779 0.568 0.690 0.882 0.824 CB 1.183 18 residues pruned to eliminate duplicates Z: 22 9.593 1.816 0.478 0.290 0.905 0.571 CB 1.091 14 residues pruned to eliminate duplicates Z: 15 17.350 1.902 0.257 0.887 1.000 0.857 O 1.399 15 residues pruned to eliminate duplicates Z: 15 9.693 1.788 0.413 0.446 0.929 0.571 CB 1.167 15 residues pruned to eliminate duplicates Z: 17 13.129 1.814 0.404 0.601 0.875 0.625 CB 1.337 17 residues pruned to eliminate duplicates Z: 16 9.375 1.737 0.561 0.440 0.867 0.533 CB 1.096 16 residues pruned to eliminate duplicates Z: 15 11.389 1.804 0.556 0.577 0.857 0.857 CB 1.174 15 residues pruned to eliminate duplicates Z: 19 11.661 1.809 0.549 0.603 0.944 0.667 CB 0.941 19 residues pruned to eliminate duplicates Z: 20 12.231 1.829 0.334 0.596 0.947 0.842 CB 1.108 20 residues pruned to eliminate duplicates Z: 8 5.701 1.756 0.336 0.746 0.857 0.714 CB 0.860 8 residues pruned to eliminate duplicates Z: 20 13.231 1.844 0.314 0.629 0.895 0.842 CB 1.240 20 residues pruned to eliminate duplicates Z: 25 13.107 1.703 0.475 0.551 0.917 0.708 CB 1.105 19 residues pruned to eliminate duplicates Z: 15 20.925 1.918 0.575 0.863 0.929 0.786 CB 1.463 15 residues pruned to eliminate duplicates Z: 12 5.298 1.606 0.338 0.469 0.727 0.455 CB 1.055 12 residues pruned to eliminate duplicates Z: 11 11.642 1.629 0.445 0.780 1.000 0.700 N 1.222 11 residues pruned to eliminate duplicates Z: 9 5.007 1.617 0.675 0.451 0.750 0.125 N 0.917 9 residues pruned to eliminate duplicates Z: 12 9.280 1.653 0.298 0.710 0.909 0.364 O 1.186 12 residues pruned to eliminate duplicates Z: 13 11.221 1.660 0.401 0.661 0.917 0.583 CB 1.309 19 residues pruned to eliminate duplicates Z: 11 13.328 1.715 0.477 0.873 0.900 0.700 O 1.347 10 residues pruned to eliminate duplicates Z: 12 15.804 1.738 0.475 0.843 1.000 0.818 CB 1.383 11 residues pruned to eliminate duplicates Z: 19 19.711 1.738 0.395 0.863 1.000 0.778 O 1.406 19 residues pruned to eliminate duplicates Z: 22 10.765 1.726 0.589 0.308 0.857 0.476 CB 1.237 22 residues pruned to eliminate duplicates Z: 29 9.894 1.721 0.425 0.346 0.786 0.500 CB 1.146 29 residues pruned to eliminate duplicates Z: 10 6.901 1.720 0.203 0.722 0.889 0.667 CB 1.024 10 residues pruned to eliminate duplicates Z: 15 9.949 1.825 0.235 0.616 0.857 0.429 CB 1.234 15 residues pruned to eliminate duplicates Z: 19 6.537 1.784 0.287 0.472 0.778 0.500 CB 0.888 19 residues pruned to eliminate duplicates Z: 21 6.618 1.721 0.357 0.328 0.700 0.400 CB 1.094 21 residues pruned to eliminate duplicates Z: 11 8.496 1.723 0.189 0.804 1.000 0.900 CB 1.006 11 residues pruned to eliminate duplicates Z: 13 16.792 1.907 0.685 0.726 0.917 0.667 N 1.343 13 residues pruned to eliminate duplicates Z: 15 17.558 1.924 0.601 0.700 0.929 0.643 N 1.367 15 residues pruned to eliminate duplicates Z: 19 16.319 1.790 0.496 0.575 0.944 0.722 CB 1.414 20 residues pruned to eliminate duplicates Z: 10 17.313 2.037 0.380 0.892 1.000 0.889 CB 1.474 10 residues pruned to eliminate duplicates Z: 19 12.864 1.865 0.552 0.510 0.889 0.500 CB 1.167 19 residues pruned to eliminate duplicates Z: 13 9.033 1.871 0.300 0.572 0.833 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 14 14.694 1.904 0.470 0.685 0.769 0.769 O 1.597 14 residues pruned to eliminate duplicates Z: 16 10.542 1.900 0.029 0.621 0.867 0.733 CB 1.433 16 residues pruned to eliminate duplicates Z: 17 13.559 1.896 0.321 0.661 0.750 0.688 N 1.554 17 residues pruned to eliminate duplicates Z: 15 17.408 1.918 0.474 0.774 1.000 0.714 CB 1.291 15 residues pruned to eliminate duplicates Z: 15 16.455 1.928 0.356 0.759 0.929 0.714 CB 1.439 15 residues pruned to eliminate duplicates Z: 17 10.715 1.863 0.259 0.751 0.812 0.438 CB 1.124 17 residues pruned to eliminate duplicates Z: 19 18.290 1.933 0.526 0.783 0.833 0.722 CB 1.367 19 residues pruned to eliminate duplicates Z: 20 18.894 1.969 0.460 0.777 0.947 0.737 CB 1.246 20 residues pruned to eliminate duplicates Z: 6 9.181 1.912 0.485 0.612 0.800 0.400 CB 1.625 6 residues pruned to eliminate duplicates Z: 7 6.469 1.715 0.932 0.664 0.667 0.500 N 1.027 7 residues pruned to eliminate duplicates Z: 8 5.515 1.693 1.075 0.560 0.714 0.286 N 0.783 6 residues pruned to eliminate duplicates Z: 10 9.610 1.694 1.101 0.659 0.778 0.333 N 0.998 10 residues pruned to eliminate duplicates Z: 13 9.024 1.495 1.184 0.693 0.833 0.333 N 0.802 16 residues pruned to eliminate duplicates Z: 9 9.426 1.702 0.892 0.675 0.750 0.250 N 1.174 10 residues pruned to eliminate duplicates Z: 6 5.107 1.530 0.926 0.598 0.600 0.400 N 1.176 6 residues pruned to eliminate duplicates Z: 6 5.644 1.894 0.399 0.473 0.800 0.400 CB 1.224 6 residues pruned to eliminate duplicates Z: 10 4.551 1.689 0.709 0.198 0.556 0.222 N 1.354 10 residues pruned to eliminate duplicates Z: 9 4.510 1.873 0.189 0.368 0.750 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 11 4.378 1.706 0.328 0.265 0.700 0.400 CB 1.141 11 residues pruned to eliminate duplicates Z: 7 4.959 1.881 0.429 0.393 0.667 0.500 N 1.266 7 residues pruned to eliminate duplicates Z: 7 6.183 1.640 0.303 0.556 0.833 0.833 CB 1.342 7 residues pruned to eliminate duplicates Z: 17 15.363 1.737 0.609 0.700 0.938 0.750 CB 1.222 27 residues pruned to eliminate duplicates Z: 7 10.899 1.805 0.517 0.845 1.000 0.833 N 1.208 8 residues pruned to eliminate duplicates Z: 6 4.776 1.855 0.572 0.551 0.600 0.600 O 1.161 5 residues pruned to eliminate duplicates Z: 8 12.046 1.815 0.525 0.763 1.000 0.571 CB 1.303 9 residues pruned to eliminate duplicates Z: 8 8.182 1.652 0.769 0.571 0.857 0.571 N 1.152 8 residues pruned to eliminate duplicates Z: 8 8.312 2.253 0.549 0.439 0.857 0.857 CB 1.119 8 residues pruned to eliminate duplicates Z: 9 9.695 2.104 0.438 0.429 1.000 0.500 CB 1.219 9 residues pruned to eliminate duplicates Z: 6 2.369 2.001 0.151 0.106 0.600 0.000 CB 1.264 6 residues pruned to eliminate duplicates Z: 14 9.294 2.024 0.430 0.407 0.846 0.308 CB 1.161 27 residues pruned to eliminate duplicates Z: 12 5.985 1.996 0.220 0.421 0.818 0.364 CB 0.983 12 residues pruned to eliminate duplicates Z: 8 5.048 1.924 0.507 0.204 0.714 0.143 CB 1.309 Z: 7 4.540 1.545 0.734 0.345 0.833 0.500 N 0.982 7 residues pruned to eliminate duplicates Z: 14 6.045 1.699 0.400 0.276 0.769 0.385 N 1.181 14 residues pruned to eliminate duplicates Z: 16 4.852 1.655 0.539 0.166 0.733 0.267 CB 1.007 15 residues pruned to eliminate duplicates 6 1.455 1.354 0.518 0.164 0.600 0.000 N 0.795 ? Z: 7 4.159 1.331 0.958 0.278 0.833 0.333 CA 1.005 7 residues pruned to eliminate duplicates Z: 6 5.476 1.637 0.539 0.276 1.000 0.400 CB 1.253 11 residues pruned to eliminate duplicates Z: 6 2.827 1.289 0.104 0.400 1.000 0.600 CB 0.987 Z: 7 5.054 1.715 0.261 0.894 1.000 1.000 CB 0.684 Z: 7 4.886 1.675 0.040 0.822 1.000 0.833 CB 0.866 8 residues pruned to eliminate duplicates Z: 6 4.627 1.843 0.074 0.783 1.000 0.600 CB 0.815 6 residues pruned to eliminate duplicates Z: 8 4.617 1.566 0.387 0.849 0.857 0.714 CB 0.695 7 residues pruned to eliminate duplicates Z: 13 25.882 2.056 0.592 0.873 1.000 0.833 CB 1.663 14 residues pruned to eliminate duplicates Z: 14 19.184 2.006 0.517 0.864 0.923 0.769 CB 1.388 14 residues pruned to eliminate duplicates Z: 17 12.011 1.898 0.305 0.516 0.812 0.500 CB 1.469 14 residues pruned to eliminate duplicates Z: 13 18.510 2.042 0.407 0.894 1.000 0.833 CB 1.334 13 residues pruned to eliminate duplicates Z: 25 18.313 1.946 0.338 0.517 1.000 0.667 CB 1.411 26 residues pruned to eliminate duplicates Z: 14 21.855 2.002 0.489 0.912 1.000 0.692 CB 1.440 19 residues pruned to eliminate duplicates Z: 13 22.863 2.098 0.454 0.874 1.000 0.667 CB 1.575 13 residues pruned to eliminate duplicates Z: 12 22.819 2.096 0.612 0.903 1.000 0.727 CB 1.452 12 residues pruned to eliminate duplicates Z: 27 15.254 1.847 0.346 0.512 0.962 0.769 CB 1.237 27 residues pruned to eliminate duplicates Z: 21 18.574 1.923 0.489 0.588 0.950 0.750 CB 1.403 21 residues pruned to eliminate duplicates Z: 20 17.308 1.867 0.438 0.646 0.947 0.737 CB 1.363 20 residues pruned to eliminate duplicates Z: 8 2.192 1.331 0.654 0.203 0.571 0.429 N 0.937 Z: 7 6.977 1.382 0.966 0.566 0.833 0.333 O 1.180 8 residues pruned to eliminate duplicates Z: 7 5.074 1.457 0.270 0.780 0.833 0.667 O 1.050 7 residues pruned to eliminate duplicates Z: 7 5.315 1.376 0.604 0.624 0.833 0.333 N 1.049 7 residues pruned to eliminate duplicates Z: 6 2.664 1.524 0.174 0.592 0.600 0.400 CB 1.017 6 residues pruned to eliminate duplicates Z: 9 4.493 1.382 0.636 0.565 0.875 0.625 CB 0.754 9 residues pruned to eliminate duplicates Z: 12 8.973 1.588 0.471 0.752 0.909 0.818 CB 1.018 12 residues pruned to eliminate duplicates Z: 12 7.822 1.599 0.101 0.698 0.909 0.545 CB 1.230 18 residues pruned to eliminate duplicates Z: 20 12.132 1.672 0.652 0.537 0.842 0.737 CB 1.154 20 residues pruned to eliminate duplicates Z: 18 9.842 1.623 0.388 0.615 0.882 0.588 CB 1.077 18 residues pruned to eliminate duplicates Z: 8 10.530 2.009 0.342 0.542 1.000 0.714 CB 1.416 9 residues pruned to eliminate duplicates Z: 15 11.517 1.728 0.427 0.721 0.857 0.714 CB 1.192 15 residues pruned to eliminate duplicates Z: 12 16.988 1.800 0.777 0.841 0.909 0.545 CB 1.313 12 residues pruned to eliminate duplicates Z: 8 4.086 1.603 0.487 0.382 0.714 0.143 N 1.028 8 residues pruned to eliminate duplicates Z: 15 13.693 1.752 0.462 0.778 1.000 0.643 CB 1.118 15 residues pruned to eliminate duplicates Z: 9 8.247 1.875 0.459 0.616 0.750 0.500 CB 1.273 9 residues pruned to eliminate duplicates Z: 9 7.839 1.851 0.513 0.676 0.750 0.125 CB 1.123 9 residues pruned to eliminate duplicates Z: 9 10.270 1.953 0.316 0.768 0.875 0.500 CB 1.273 9 residues pruned to eliminate duplicates Z: 11 6.116 1.764 0.804 0.549 0.700 0.200 CB 0.828 11 residues pruned to eliminate duplicates Z: 19 9.577 1.803 0.519 0.419 0.722 0.444 CB 1.242 19 residues pruned to eliminate duplicates Z: 15 12.729 1.972 0.583 0.516 0.786 0.286 CB 1.365 15 residues pruned to eliminate duplicates Z: 13 10.458 1.932 0.447 0.524 0.833 0.333 CB 1.266 13 residues pruned to eliminate duplicates Z: 23 13.258 1.808 0.588 0.452 0.818 0.455 CB 1.264 29 residues pruned to eliminate duplicates Z: 15 9.506 1.952 0.405 0.495 0.714 0.429 CB 1.304 15 residues pruned to eliminate duplicates Z: 27 11.464 1.759 0.494 0.478 0.808 0.500 CB 1.083 27 residues pruned to eliminate duplicates Z: 10 6.138 1.801 0.227 0.302 0.778 0.333 O 1.485 10 residues pruned to eliminate duplicates Z: 22 11.822 1.788 0.484 0.494 0.810 0.429 CB 1.209 22 residues pruned to eliminate duplicates Z: 15 6.857 1.809 0.325 0.311 0.786 0.214 O 1.200 15 residues pruned to eliminate duplicates Z: 8 5.650 1.435 0.429 0.616 0.857 0.857 O 1.089 8 residues pruned to eliminate duplicates Z: 27 12.244 1.856 0.535 0.439 0.769 0.462 CB 1.166 27 residues pruned to eliminate duplicates Z: 12 8.003 1.873 0.382 0.413 0.727 0.636 CB 1.404 12 residues pruned to eliminate duplicates Z: 8 8.497 1.924 0.475 0.440 0.857 0.571 CB 1.404 7 residues pruned to eliminate duplicates Z: 8 6.200 1.595 0.324 0.720 1.000 0.714 CB 0.910 Z: 8 8.040 1.545 0.608 0.686 1.000 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 9 6.896 1.654 0.594 0.597 0.875 0.625 CB 0.963 15 residues pruned to eliminate duplicates Z: 9 4.041 1.704 0.128 0.561 0.750 0.500 CB 0.933 9 residues pruned to eliminate duplicates Z: 6 7.251 1.781 0.818 0.791 0.800 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 12 5.667 1.582 0.844 0.838 1.000 0.455 CB 0.438 12 residues pruned to eliminate duplicates Z: 7 6.166 1.796 0.460 0.544 0.833 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 5.678 1.811 0.498 0.639 1.000 0.800 CB 0.822 6 residues pruned to eliminate duplicates Z: 9 15.547 1.931 0.526 0.857 1.000 0.875 N 1.376 9 residues pruned to eliminate duplicates Z: 9 7.596 1.786 0.690 0.524 0.875 0.375 N 0.993 9 residues pruned to eliminate duplicates Z: 11 12.512 1.869 0.522 0.819 1.000 0.500 CB 1.054 12 residues pruned to eliminate duplicates Z: 11 12.221 1.840 0.908 0.861 0.900 0.700 CB 0.898 11 residues pruned to eliminate duplicates Z: 11 14.544 1.919 0.712 0.727 0.900 0.800 CB 1.268 11 residues pruned to eliminate duplicates Z: 9 9.153 1.862 0.390 0.746 0.875 0.750 CB 1.146 9 residues pruned to eliminate duplicates Z: 14 9.168 1.884 0.495 0.488 0.769 0.538 CB 1.188 14 residues pruned to eliminate duplicates Z: 13 10.241 1.849 0.545 0.530 0.833 0.583 CB 1.206 13 residues pruned to eliminate duplicates Z: 6 2.139 1.688 0.124 0.480 0.800 0.600 CB 0.643 Z: 7 7.495 1.614 0.647 0.523 1.000 0.833 CB 1.125 7 residues pruned to eliminate duplicates Z: 21 14.767 1.821 0.563 0.558 0.850 0.650 CB 1.290 21 residues pruned to eliminate duplicates Z: 10 9.919 1.986 0.286 0.498 0.889 0.556 CB 1.459 10 residues pruned to eliminate duplicates Z: 13 6.375 1.664 0.893 0.316 0.917 0.417 CB 0.781 13 residues pruned to eliminate duplicates Z: 15 8.151 1.628 0.756 0.292 0.786 0.286 CB 1.224 15 residues pruned to eliminate duplicates Z: 10 7.525 1.688 0.651 0.380 0.889 0.778 O 1.151 10 residues pruned to eliminate duplicates Z: 13 7.505 1.714 0.641 0.349 0.750 0.500 CB 1.209 13 residues pruned to eliminate duplicates Z: 11 9.043 1.655 0.642 0.396 0.900 0.400 CB 1.304 11 residues pruned to eliminate duplicates Z: 12 5.491 1.616 0.607 0.134 0.818 0.545 CB 1.228 12 residues pruned to eliminate duplicates Z: 12 7.848 1.683 0.380 0.412 0.909 0.636 CB 1.230 12 residues pruned to eliminate duplicates Z: 20 13.875 1.628 0.471 0.636 1.000 0.789 CB 1.169 20 residues pruned to eliminate duplicates 6 1.440 1.267 0.251 0.256 0.600 0.200 O 0.895 ? Z: 6 4.989 1.538 0.449 0.438 1.000 0.800 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 5.150 1.433 0.709 0.673 0.833 0.333 N 0.878 Z: 6 4.595 1.613 0.696 0.460 1.000 0.400 CB 0.783 9 residues pruned to eliminate duplicates 399 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 14 D: 15 E: 13 F: 8 G: 10 H: 8 I: 23 J: 14 K: 32 L: 35 M: 19 N: 12 O: 18 P: 7 Q: 19 R: 20 S: 7 T: 9 U: 29 V: 13 W: 18 X: 9 Y: 7 Z: 26 CC for partial structure against native data = 25.03 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.800, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.816, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.830, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.832, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.831, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.830, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.827, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2896 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 516 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 23.621 1.996 0.771 0.851 0.875 0.875 CB 1.413 B: 20 9.422 1.779 0.413 0.518 0.842 0.474 CB 1.003 C: 6 6.999 1.930 0.398 0.624 0.800 0.800 CB 1.291 D: 15 24.597 1.911 0.714 0.844 1.000 0.714 N 1.494 E: 6 12.991 1.848 1.142 0.731 1.000 0.400 CB 1.193 F: 6 10.133 1.882 0.908 0.597 0.800 0.600 N 1.439 6 residues pruned to eliminate duplicates G: 11 21.401 1.918 0.722 0.849 1.000 0.900 CB 1.518 H: 14 23.818 2.145 0.537 0.910 1.000 0.846 CB 1.421 14 residues pruned to eliminate duplicates I: 17 29.565 2.035 0.864 0.913 1.000 0.750 CB 1.379 J: 10 9.486 1.918 0.257 0.843 1.000 0.889 CB 0.977 K: 12 14.435 2.032 0.883 0.477 0.909 0.727 CB 1.281 L: 15 24.309 2.073 0.579 0.856 1.000 0.786 CB 1.464 15 residues pruned to eliminate duplicates M: 16 16.294 1.946 0.200 0.822 1.000 0.733 CB 1.362 16 residues pruned to eliminate duplicates N: 15 6.690 1.762 0.336 0.296 0.857 0.500 CB 1.114 15 residues pruned to eliminate duplicates O: 16 11.984 1.875 0.538 0.465 0.933 0.667 CB 1.191 12 residues pruned to eliminate duplicates P: 12 13.521 2.031 0.388 0.848 1.000 0.727 CB 1.073 Q: 10 9.258 1.896 0.239 0.843 1.000 0.778 CB 0.978 8 residues pruned to eliminate duplicates R: 9 8.538 2.129 0.311 0.332 1.000 0.875 CB 1.300 9 residues pruned to eliminate duplicates S: 14 14.418 1.958 0.546 0.751 0.846 0.615 CB 1.248 T: 18 19.748 1.857 0.448 0.848 1.000 0.824 CB 1.321 18 residues pruned to eliminate duplicates U: 7 7.791 1.762 0.702 0.851 1.000 1.000 CB 0.785 V: 8 11.103 1.770 0.690 0.845 0.857 0.714 CB 1.217 W: 17 23.499 1.917 0.909 0.832 1.000 0.750 CB 1.205 17 residues pruned to eliminate duplicates X: 9 13.207 1.965 0.426 0.833 1.000 1.000 CB 1.250 9 residues pruned to eliminate duplicates Y: 8 5.325 1.887 0.257 0.291 0.714 0.286 CB 1.501 Z: 10 4.905 1.665 0.396 0.705 0.778 0.667 CB 0.751 Z: 6 2.295 1.803 -0.198 0.553 1.000 0.800 CB 0.674 Z: 12 18.514 2.161 0.859 0.890 0.727 0.727 CB 1.374 12 residues pruned to eliminate duplicates Z: 10 14.536 1.958 0.714 0.555 0.889 0.778 N 1.540 Z: 16 20.587 2.055 0.437 0.861 0.867 0.733 CB 1.526 16 residues pruned to eliminate duplicates Z: 10 12.865 1.849 0.218 0.876 1.000 0.889 CB 1.384 9 residues pruned to eliminate duplicates Z: 11 15.016 1.775 0.573 0.853 1.000 0.900 CB 1.257 Z: 15 16.374 1.907 0.480 0.782 0.929 0.714 CB 1.303 16 residues pruned to eliminate duplicates Z: 17 16.794 1.896 0.144 0.921 1.000 1.000 CB 1.362 8 residues pruned to eliminate duplicates Z: 6 10.442 1.793 0.614 0.649 1.000 0.400 CB 1.405 5 residues pruned to eliminate duplicates Z: 18 26.660 1.867 0.774 0.858 1.000 0.647 CB 1.437 18 residues pruned to eliminate duplicates Z: 19 13.561 1.695 0.423 0.763 0.944 0.667 CB 1.111 Z: 6 3.133 1.336 0.387 0.760 0.600 0.600 N 1.000 Z: 8 9.507 1.933 0.187 0.803 0.857 0.714 CB 1.402 8 residues pruned to eliminate duplicates Z: 12 14.434 1.857 0.541 0.749 0.909 0.455 CB 1.340 Z: 7 7.650 1.763 0.300 0.857 1.000 0.833 CB 1.004 Z: 6 10.130 1.836 1.001 0.471 1.000 0.400 CB 1.270 6 residues pruned to eliminate duplicates Z: 14 14.921 1.839 0.460 0.880 0.923 0.769 CB 1.210 Z: 9 15.117 2.098 0.623 0.779 0.875 0.375 CB 1.403 9 residues pruned to eliminate duplicates Z: 15 18.364 1.815 0.530 0.914 1.000 0.929 CB 1.250 14 residues pruned to eliminate duplicates Z: 18 6.659 1.674 0.328 0.428 0.765 0.471 CB 1.024 Z: 6 2.534 1.688 0.517 0.515 0.600 0.600 CB 0.727 Z: 20 8.127 1.818 0.407 0.409 0.737 0.421 CB 1.088 Z: 13 24.830 2.147 0.781 0.806 0.917 0.667 CB 1.566 13 residues pruned to eliminate duplicates Z: 12 16.552 1.845 0.569 0.801 1.000 0.818 CB 1.325 12 residues pruned to eliminate duplicates Z: 9 6.426 1.849 0.474 0.493 0.750 0.625 N 1.119 9 residues pruned to eliminate duplicates Z: 15 12.089 1.890 0.772 0.741 0.857 0.500 CB 0.907 15 residues pruned to eliminate duplicates Z: 7 16.094 1.864 0.859 0.871 1.000 0.833 CB 1.383 7 residues pruned to eliminate duplicates Z: 11 4.734 1.793 0.507 0.266 0.700 0.500 CB 1.033 Z: 8 2.877 1.426 0.703 0.285 0.714 0.429 N 0.799 Z: 12 9.843 1.863 0.562 0.541 0.818 0.636 CB 1.197 Z: 11 6.774 1.663 0.237 0.499 1.000 0.400 CB 1.042 Z: 15 14.086 1.658 0.521 0.849 1.000 0.929 CB 1.106 12 residues pruned to eliminate duplicates Z: 10 7.273 1.599 0.725 0.384 0.889 0.556 CB 1.119 Z: 12 20.249 2.013 0.551 0.870 1.000 0.727 CB 1.428 12 residues pruned to eliminate duplicates Z: 7 6.050 1.645 0.702 0.476 0.833 0.667 N 1.084 Z: 13 21.102 2.030 0.642 0.895 1.000 0.833 CB 1.310 13 residues pruned to eliminate duplicates Z: 7 8.672 1.817 0.710 0.660 0.833 0.667 CB 1.179 7 residues pruned to eliminate duplicates Z: 8 4.603 1.787 0.356 0.506 0.714 0.286 CB 1.000 Z: 23 8.784 1.731 0.360 0.561 0.773 0.455 CB 0.970 23 residues pruned to eliminate duplicates Z: 7 5.733 1.924 0.019 0.418 1.000 0.333 CB 1.302 Z: 14 14.337 1.811 0.539 0.873 0.923 0.692 CB 1.126 14 residues pruned to eliminate duplicates Z: 11 11.585 1.976 0.690 0.842 1.000 0.700 CB 0.817 11 residues pruned to eliminate duplicates Z: 17 21.122 1.980 0.437 0.866 0.938 0.812 CB 1.448 17 residues pruned to eliminate duplicates Z: 13 2.957 1.787 -0.126 0.326 0.833 0.250 CB 0.793 13 residues pruned to eliminate duplicates 8 1.817 1.355 0.527 0.263 0.857 0.429 CB 0.508 ? Z: 10 10.175 1.646 0.841 0.838 0.778 0.778 N 1.076 Z: 11 6.776 1.919 0.379 0.844 0.900 0.800 CB 0.669 Z: 15 17.381 1.821 0.823 0.878 0.929 0.714 CB 1.093 15 residues pruned to eliminate duplicates Z: 19 17.491 1.737 0.436 0.877 0.944 0.722 CB 1.271 19 residues pruned to eliminate duplicates Z: 6 5.882 1.603 0.397 0.818 1.000 0.800 CB 0.891 Z: 6 3.334 1.987 0.647 0.847 1.000 0.600 CB 0.338 6 residues pruned to eliminate duplicates Z: 11 5.483 1.641 0.702 0.380 0.900 0.600 CB 0.784 Z: 17 18.531 1.906 0.523 0.907 1.000 0.625 CB 1.134 17 residues pruned to eliminate duplicates 6 0.169 1.778 0.267 0.784 0.800 0.800 CB 0.033 ? Z: 8 4.953 1.850 0.641 0.872 1.000 0.857 CB 0.449 Z: 17 26.873 1.983 0.572 0.905 1.000 0.875 CB 1.534 17 residues pruned to eliminate duplicates Z: 8 5.546 1.537 0.670 0.484 0.714 0.571 N 1.161 Z: 7 3.019 1.631 0.041 0.319 0.667 0.500 CA 1.329 Z: 14 16.475 1.791 0.668 0.781 0.923 0.692 CB 1.294 14 residues pruned to eliminate duplicates Z: 14 16.016 1.801 0.767 0.829 1.000 0.769 CB 1.050 14 residues pruned to eliminate duplicates Z: 8 11.566 2.054 0.540 0.798 0.857 0.714 CB 1.243 8 residues pruned to eliminate duplicates Z: 11 11.475 1.778 0.594 0.867 0.900 0.900 N 1.041 12 residues pruned to eliminate duplicates Z: 9 7.487 1.628 0.177 0.789 0.875 0.750 CB 1.225 Z: 9 13.802 1.760 0.724 0.863 0.875 0.750 N 1.348 16 residues pruned to eliminate duplicates Z: 12 15.177 1.932 0.885 0.877 0.909 0.636 CB 1.004 12 residues pruned to eliminate duplicates Z: 11 12.760 1.679 0.478 0.807 0.900 0.700 O 1.382 9 residues pruned to eliminate duplicates Z: 8 15.237 1.840 0.660 0.675 1.000 0.571 CB 1.605 Z: 6 3.752 1.493 0.401 0.471 0.800 0.400 CB 1.033 Z: 6 6.007 1.617 0.550 0.763 0.800 0.600 CB 1.061 6 residues pruned to eliminate duplicates Z: 7 3.542 1.451 -0.215 0.831 1.000 1.000 CB 0.954 Z: 7 6.005 1.695 -0.028 0.819 0.833 0.500 CB 1.354 7 residues pruned to eliminate duplicates Z: 13 7.011 1.894 0.187 0.779 0.917 0.583 CB 0.768 Z: 8 11.928 1.845 1.072 0.678 0.857 0.714 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 5.924 1.347 0.491 0.762 1.000 0.800 N 1.046 Z: 12 2.477 1.594 0.303 0.135 0.636 0.455 CB 0.889 Z: 29 8.005 1.694 0.473 0.173 0.750 0.357 CB 1.202 14 residues pruned to eliminate duplicates Z: 7 5.238 1.781 0.148 0.363 0.833 0.500 CB 1.454 5 residues pruned to eliminate duplicates Z: 15 14.919 1.946 0.264 0.927 1.000 0.786 CB 1.136 15 residues pruned to eliminate duplicates Z: 7 7.807 2.028 0.130 0.866 1.000 0.833 CB 1.018 8 residues pruned to eliminate duplicates Z: 18 25.567 1.908 0.799 0.900 1.000 0.765 CB 1.290 18 residues pruned to eliminate duplicates Z: 9 8.042 1.766 0.694 0.471 0.875 0.625 CB 1.118 11 residues pruned to eliminate duplicates Z: 8 2.564 1.710 0.312 0.581 0.857 0.571 CB 0.466 6 residues pruned to eliminate duplicates Z: 11 6.645 1.798 0.647 0.565 0.700 0.500 CB 0.952 Z: 13 24.614 2.130 0.908 0.786 0.917 0.583 CB 1.484 14 residues pruned to eliminate duplicates Z: 8 7.696 1.743 0.787 0.609 0.857 0.857 CB 0.983 Z: 9 9.936 1.896 0.775 0.622 0.875 0.750 N 1.063 8 residues pruned to eliminate duplicates Z: 13 24.575 2.039 0.795 0.848 1.000 0.833 N 1.438 13 residues pruned to eliminate duplicates Z: 18 24.080 1.940 0.745 0.863 1.000 0.882 CB 1.266 18 residues pruned to eliminate duplicates Z: 7 5.337 1.657 0.435 0.443 0.833 0.667 N 1.166 7 residues pruned to eliminate duplicates Z: 11 9.970 1.953 0.521 0.650 0.700 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 8 17.098 1.927 0.516 0.868 1.000 1.000 CB 1.618 8 residues pruned to eliminate duplicates Z: 9 5.386 1.615 0.255 0.554 0.875 0.625 CB 1.019 7 residues pruned to eliminate duplicates Z: 7 9.520 1.711 0.487 0.836 0.833 0.667 N 1.373 7 residues pruned to eliminate duplicates Z: 12 4.554 1.639 0.471 0.315 0.727 0.364 N 0.960 Z: 12 13.832 1.818 0.698 0.506 1.000 0.636 CB 1.342 16 residues pruned to eliminate duplicates Z: 12 5.939 1.618 0.288 0.517 0.818 0.545 CB 1.033 15 residues pruned to eliminate duplicates Z: 6 4.284 1.606 0.303 0.778 0.800 0.600 CB 0.896 Z: 10 6.267 1.746 0.755 0.257 0.889 0.444 N 1.013 Z: 6 2.659 1.817 0.394 0.347 0.600 0.400 CB 0.923 Z: 11 9.897 1.738 0.214 0.871 1.000 0.700 O 1.082 11 residues pruned to eliminate duplicates Z: 19 11.117 1.834 0.314 0.521 0.889 0.556 CB 1.198 11 residues pruned to eliminate duplicates Z: 18 20.403 1.876 0.525 0.836 0.941 0.824 CB 1.377 18 residues pruned to eliminate duplicates Z: 9 4.686 1.774 0.566 0.858 0.875 0.750 CB 0.502 Z: 13 4.468 1.268 0.845 0.284 0.750 0.417 O 0.938 Z: 12 7.891 1.539 0.685 0.704 0.818 0.545 CB 0.931 12 residues pruned to eliminate duplicates Z: 12 10.777 1.696 0.319 0.849 0.909 0.909 CB 1.184 12 residues pruned to eliminate duplicates Z: 7 9.357 1.862 0.652 0.668 0.667 0.500 O 1.595 7 residues pruned to eliminate duplicates Z: 6 9.123 1.553 0.645 0.863 1.000 1.000 CB 1.172 6 residues pruned to eliminate duplicates Z: 7 14.016 1.981 0.488 0.836 1.000 0.833 CB 1.453 7 residues pruned to eliminate duplicates Z: 11 11.665 1.784 0.458 0.804 0.900 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 17 12.046 1.774 0.233 0.876 0.938 0.938 CB 1.068 17 residues pruned to eliminate duplicates Z: 7 5.571 1.636 0.332 0.841 1.000 1.000 CB 0.778 Z: 16 19.642 1.839 0.685 0.861 0.933 0.667 CB 1.289 11 residues pruned to eliminate duplicates Z: 14 18.417 1.968 0.371 0.835 1.000 0.769 O 1.418 14 residues pruned to eliminate duplicates Z: 15 13.713 1.694 0.583 0.838 1.000 0.714 CB 1.022 15 residues pruned to eliminate duplicates Z: 8 6.731 1.312 0.575 0.814 0.857 0.857 O 1.092 7 residues pruned to eliminate duplicates Z: 6 5.954 1.671 -0.106 0.819 1.000 1.000 O 1.352 6 residues pruned to eliminate duplicates Z: 17 26.926 2.002 0.514 0.926 1.000 0.875 CB 1.558 17 residues pruned to eliminate duplicates Z: 9 4.034 1.390 0.643 0.210 0.875 0.250 N 1.006 Z: 11 3.057 1.515 0.236 0.413 0.600 0.400 CB 0.943 11 residues pruned to eliminate duplicates Z: 9 7.057 1.937 -0.083 0.808 0.875 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 6 7.613 1.913 0.623 0.462 0.800 0.400 O 1.425 6 residues pruned to eliminate duplicates Z: 7 5.903 1.661 0.216 0.570 0.833 0.667 N 1.338 Z: 7 2.107 1.584 0.168 0.281 0.667 0.333 CB 0.893 Z: 13 12.610 1.902 0.269 0.879 1.000 0.750 CB 1.094 15 residues pruned to eliminate duplicates Z: 8 10.043 1.795 0.550 0.617 0.857 0.857 N 1.425 Z: 7 6.213 1.432 0.621 0.687 0.833 0.500 CB 1.105 Z: 9 15.065 1.813 0.453 0.872 1.000 0.875 O 1.473 10 residues pruned to eliminate duplicates 7 1.934 1.646 0.802 0.810 0.833 0.667 CB 0.244 ? Z: 6 4.914 1.657 -0.010 0.807 1.000 0.800 CB 1.025 6 residues pruned to eliminate duplicates Z: 9 7.198 1.728 0.146 0.820 0.875 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 7 6.188 1.540 0.892 0.395 0.833 0.667 CB 1.162 Z: 9 8.244 1.682 0.856 0.889 1.000 0.875 CB 0.672 9 residues pruned to eliminate duplicates Z: 21 11.128 1.772 0.474 0.434 0.900 0.400 CB 1.133 21 residues pruned to eliminate duplicates Z: 7 2.226 1.326 -0.007 0.640 1.000 0.667 CB 0.605 Z: 7 2.381 1.415 0.227 0.252 0.667 0.333 CB 1.117 Z: 11 21.166 1.915 0.887 0.860 1.000 0.600 CB 1.361 11 residues pruned to eliminate duplicates Z: 9 12.753 1.632 0.790 0.881 1.000 0.875 CB 1.117 9 residues pruned to eliminate duplicates Z: 11 5.858 1.537 0.533 0.452 0.800 0.300 CB 1.032 11 residues pruned to eliminate duplicates Z: 11 19.988 2.009 0.913 0.733 1.000 0.900 CB 1.333 11 residues pruned to eliminate duplicates Z: 13 10.228 1.512 0.866 0.755 0.917 0.667 CB 0.910 7 residues pruned to eliminate duplicates Z: 9 5.463 1.559 0.830 0.402 0.875 0.625 N 0.858 Z: 11 6.516 1.485 0.529 0.755 0.800 0.600 CB 0.904 11 residues pruned to eliminate duplicates Z: 17 24.241 1.894 0.654 0.881 0.938 0.875 CB 1.494 17 residues pruned to eliminate duplicates Z: 6 5.422 1.509 0.391 0.783 1.000 0.800 CB 0.900 Z: 14 7.886 1.770 0.553 0.359 0.846 0.462 CB 1.095 14 residues pruned to eliminate duplicates Z: 19 9.474 1.645 0.619 0.380 0.833 0.278 CB 1.143 15 residues pruned to eliminate duplicates Z: 8 2.783 1.414 0.192 0.365 0.857 0.429 CB 0.841 8 residues pruned to eliminate duplicates Z: 9 13.482 1.791 1.028 0.822 0.875 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 13 7.001 1.841 0.087 0.403 0.833 0.500 CB 1.342 7 residues pruned to eliminate duplicates Z: 12 6.331 1.651 0.487 0.523 0.818 0.727 CB 0.929 12 residues pruned to eliminate duplicates Z: 18 13.265 1.668 0.449 0.822 1.000 0.765 CB 1.007 15 residues pruned to eliminate duplicates Z: 6 3.742 1.709 0.106 0.449 0.800 0.600 O 1.166 Z: 9 8.481 1.644 0.524 0.729 0.875 0.875 CB 1.112 Z: 21 5.952 1.807 0.165 0.305 0.750 0.250 CB 1.048 16 residues pruned to eliminate duplicates Z: 11 4.836 1.529 0.624 0.271 0.700 0.500 N 1.141 11 residues pruned to eliminate duplicates Z: 9 8.641 1.985 0.168 0.601 0.875 0.750 CB 1.367 16 residues pruned to eliminate duplicates 6 1.963 1.290 -0.070 0.584 1.000 0.600 CB 0.675 ? Z: 9 7.487 2.042 0.581 0.399 0.625 0.500 CB 1.460 9 residues pruned to eliminate duplicates Z: 13 13.949 1.743 0.351 0.882 1.000 0.833 O 1.238 13 residues pruned to eliminate duplicates Z: 6 2.177 1.288 0.325 0.679 1.000 0.600 CB 0.484 Z: 8 11.657 1.871 0.549 0.834 0.857 0.714 CB 1.330 9 residues pruned to eliminate duplicates Z: 10 3.974 1.541 0.361 0.355 0.667 0.333 CB 1.107 Z: 7 9.438 1.691 0.311 0.826 1.000 0.833 CB 1.310 Z: 12 5.143 1.743 0.383 0.517 0.818 0.545 CB 0.773 10 residues pruned to eliminate duplicates Z: 8 3.993 1.335 0.544 0.299 0.857 0.429 N 1.069 Z: 15 11.680 1.748 0.282 0.884 0.929 0.929 CB 1.084 15 residues pruned to eliminate duplicates Z: 7 5.799 1.478 0.571 0.600 0.833 0.500 CB 1.112 Z: 6 8.523 1.380 0.949 0.639 1.000 0.400 CA 1.244 Z: 6 4.969 1.420 0.432 0.438 1.000 0.600 CB 1.164 Z: 6 2.872 1.466 0.551 0.450 0.800 0.600 O 0.743 Z: 17 11.577 1.692 0.625 0.771 0.875 0.438 CB 0.947 17 residues pruned to eliminate duplicates Z: 11 6.146 1.346 0.814 0.464 0.900 0.800 N 0.918 9 residues pruned to eliminate duplicates Z: 8 4.066 1.357 0.101 0.634 1.000 0.714 N 0.907 Z: 6 4.138 1.382 0.375 0.825 1.000 1.000 CB 0.735 6 residues pruned to eliminate duplicates Z: 6 3.769 1.583 0.705 0.292 0.600 0.400 O 1.314 Z: 6 4.161 1.588 0.548 0.477 0.800 0.400 N 0.968 6 residues pruned to eliminate duplicates Z: 13 19.028 1.919 0.546 0.873 1.000 0.833 CB 1.348 13 residues pruned to eliminate duplicates Z: 7 13.176 1.723 0.814 0.672 1.000 0.833 CB 1.469 Z: 9 3.518 1.546 0.459 0.182 0.750 0.250 CB 1.078 Z: 11 14.721 1.978 0.790 0.691 1.000 0.600 CB 1.104 9 residues pruned to eliminate duplicates Z: 25 12.282 1.839 0.415 0.461 0.833 0.625 CB 1.203 25 residues pruned to eliminate duplicates Z: 8 5.111 1.586 0.334 0.464 0.714 0.286 CB 1.326 Z: 12 5.487 1.651 0.525 0.442 0.909 0.636 CB 0.767 12 residues pruned to eliminate duplicates Z: 8 2.451 1.006 0.540 0.794 0.714 0.571 O 0.647 Z: 11 8.566 1.743 0.598 0.690 0.700 0.400 N 1.168 Z: 10 10.243 1.513 0.632 0.622 1.000 0.667 N 1.232 8 residues pruned to eliminate duplicates Z: 6 2.077 1.370 0.221 0.679 1.000 0.400 CB 0.471 Z: 14 24.700 2.048 0.751 0.902 0.923 0.692 CB 1.476 14 residues pruned to eliminate duplicates Z: 8 11.190 1.836 0.712 0.577 0.857 0.571 CB 1.457 Z: 7 2.609 1.560 0.598 0.481 0.667 0.500 CB 0.653 Z: 7 3.201 1.305 0.689 0.325 0.833 0.333 CB 0.863 6 1.640 1.237 0.179 0.231 0.800 0.400 CB 0.859 ? Z: 15 6.731 1.756 0.396 0.328 0.786 0.286 CB 1.129 9 residues pruned to eliminate duplicates Z: 7 2.604 1.287 0.174 0.249 1.000 0.667 O 0.939 Z: 15 15.605 1.829 0.561 0.895 1.000 1.000 CB 1.048 16 residues pruned to eliminate duplicates Z: 11 7.035 1.713 0.294 0.423 0.900 0.700 O 1.208 11 residues pruned to eliminate duplicates Z: 7 5.419 1.865 0.504 0.878 1.000 0.500 CB 0.573 Using tripeptides from previous cycle as seeds Z: 6 5.925 1.624 0.225 0.660 1.000 0.600 N 1.148 5 residues pruned to eliminate duplicates Z: 7 9.227 1.586 0.545 0.862 1.000 0.833 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 8.974 1.752 0.462 0.845 1.000 1.000 CB 1.165 6 residues pruned to eliminate duplicates Z: 7 2.614 1.616 0.606 0.249 0.500 0.333 N 1.099 7 residues pruned to eliminate duplicates Z: 11 5.424 1.588 0.580 0.376 0.700 0.400 N 1.115 11 residues pruned to eliminate duplicates Z: 6 7.553 1.842 0.110 0.718 1.000 0.800 CB 1.357 7 residues pruned to eliminate duplicates Z: 6 4.103 1.334 0.989 0.468 1.000 0.400 N 0.715 6 residues pruned to eliminate duplicates Z: 7 7.114 1.851 0.349 0.565 0.833 0.500 CB 1.311 6 residues pruned to eliminate duplicates Z: 7 2.298 1.533 0.503 0.542 0.667 0.333 CB 0.586 Z: 8 4.305 1.766 0.157 0.507 1.000 0.571 CB 0.791 8 residues pruned to eliminate duplicates Z: 20 8.319 1.736 0.422 0.295 0.789 0.421 CB 1.232 16 residues pruned to eliminate duplicates Z: 6 5.880 1.609 0.867 0.461 0.800 0.800 O 1.138 6 residues pruned to eliminate duplicates Z: 15 7.819 1.801 0.372 0.324 0.857 0.643 CB 1.196 15 residues pruned to eliminate duplicates Z: 14 10.575 1.973 0.520 0.456 0.846 0.538 CB 1.208 14 residues pruned to eliminate duplicates Z: 17 12.186 1.884 0.570 0.402 0.938 0.562 CB 1.218 19 residues pruned to eliminate duplicates Z: 17 21.779 1.933 0.677 0.856 0.938 0.875 CB 1.321 16 residues pruned to eliminate duplicates Z: 17 23.094 2.037 0.613 0.904 1.000 0.812 CB 1.251 17 residues pruned to eliminate duplicates Z: 14 26.066 2.104 0.849 0.830 0.923 0.615 CB 1.514 14 residues pruned to eliminate duplicates Z: 13 27.504 2.179 0.743 0.778 1.000 0.500 N 1.636 13 residues pruned to eliminate duplicates Z: 14 27.127 2.150 0.808 0.733 0.923 0.538 CB 1.700 14 residues pruned to eliminate duplicates Z: 14 28.241 2.171 0.809 0.759 0.923 0.769 CB 1.717 14 residues pruned to eliminate duplicates Z: 14 22.185 2.051 0.946 0.686 0.846 0.769 CB 1.537 14 residues pruned to eliminate duplicates Z: 15 22.252 2.069 0.764 0.703 0.929 0.571 N 1.459 15 residues pruned to eliminate duplicates Z: 14 25.794 2.163 0.726 0.766 0.923 0.692 CB 1.641 14 residues pruned to eliminate duplicates Z: 14 23.486 2.087 0.813 0.751 0.923 0.538 CB 1.491 14 residues pruned to eliminate duplicates Z: 13 22.364 2.201 0.652 0.881 0.917 0.750 CB 1.403 13 residues pruned to eliminate duplicates Z: 13 7.021 1.780 0.544 0.594 0.833 0.250 CB 0.808 Z: 11 11.613 1.959 0.753 0.699 0.800 0.500 CB 1.115 24 residues pruned to eliminate duplicates Z: 13 5.753 1.619 0.321 0.264 0.917 0.250 N 1.110 13 residues pruned to eliminate duplicates Z: 12 5.405 1.718 0.286 0.245 0.727 0.273 N 1.362 12 residues pruned to eliminate duplicates Z: 11 4.936 1.676 0.286 0.214 0.800 0.300 CB 1.267 11 residues pruned to eliminate duplicates Z: 17 9.501 1.670 0.537 0.340 0.875 0.250 CB 1.259 17 residues pruned to eliminate duplicates Z: 13 7.415 1.704 0.632 0.312 0.750 0.250 N 1.264 19 residues pruned to eliminate duplicates Z: 7 2.943 1.378 0.608 0.283 0.833 0.333 N 0.831 7 residues pruned to eliminate duplicates Z: 12 6.947 1.652 0.483 0.225 0.909 0.091 N 1.297 12 residues pruned to eliminate duplicates Z: 11 4.904 1.719 0.308 0.197 0.900 0.300 CB 1.100 11 residues pruned to eliminate duplicates Z: 14 7.564 1.681 0.276 0.401 0.923 0.308 N 1.177 14 residues pruned to eliminate duplicates Z: 16 4.175 1.592 0.122 0.395 0.667 0.200 N 1.011 16 residues pruned to eliminate duplicates Z: 9 7.782 1.772 0.462 0.753 0.875 0.875 CB 0.969 9 residues pruned to eliminate duplicates Z: 9 9.174 1.801 0.551 0.652 0.875 0.625 CB 1.152 9 residues pruned to eliminate duplicates Z: 7 11.612 1.867 0.518 0.787 1.000 0.667 N 1.300 7 residues pruned to eliminate duplicates Z: 9 6.243 1.794 0.304 0.613 0.875 0.875 CB 0.969 9 residues pruned to eliminate duplicates Z: 10 8.985 1.692 0.496 0.569 1.000 0.556 CB 1.106 10 residues pruned to eliminate duplicates Z: 9 7.645 1.769 0.608 0.631 0.875 0.375 CB 0.960 9 residues pruned to eliminate duplicates Z: 9 3.515 1.571 0.363 0.501 0.500 0.500 CB 1.159 9 residues pruned to eliminate duplicates Z: 6 3.394 1.559 0.126 0.584 0.800 0.400 N 0.997 Z: 10 9.410 1.631 0.511 0.786 0.889 0.778 CB 1.113 10 residues pruned to eliminate duplicates Z: 23 6.929 1.479 0.251 0.549 0.773 0.455 CB 0.985 23 residues pruned to eliminate duplicates Z: 11 9.692 1.687 0.224 0.820 0.900 0.600 CB 1.249 11 residues pruned to eliminate duplicates Z: 11 10.010 1.736 0.179 0.784 0.900 0.600 CB 1.338 11 residues pruned to eliminate duplicates Z: 15 5.592 1.533 0.152 0.547 0.786 0.429 CB 1.029 15 residues pruned to eliminate duplicates Z: 11 10.551 1.732 0.246 0.807 0.900 0.700 CB 1.314 11 residues pruned to eliminate duplicates Z: 6 3.396 1.707 0.292 0.389 0.800 0.400 CB 0.968 6 residues pruned to eliminate duplicates Z: 6 6.664 1.726 0.881 0.843 0.800 0.800 CB 0.854 6 residues pruned to eliminate duplicates Z: 8 7.055 1.609 0.322 0.706 1.000 0.429 CB 1.039 8 residues pruned to eliminate duplicates Z: 7 8.025 1.449 0.540 0.765 1.000 0.500 N 1.161 6 residues pruned to eliminate duplicates Z: 8 7.454 1.604 0.603 0.607 0.857 0.571 CB 1.155 9 residues pruned to eliminate duplicates Z: 14 13.202 1.949 0.355 0.738 0.923 0.692 CB 1.212 20 residues pruned to eliminate duplicates Z: 8 3.407 1.372 0.922 0.494 0.571 0.429 CB 0.860 8 residues pruned to eliminate duplicates Z: 19 13.026 1.890 0.530 0.592 0.833 0.611 CB 1.166 19 residues pruned to eliminate duplicates Z: 14 14.458 1.788 0.509 0.695 1.000 0.692 CB 1.244 14 residues pruned to eliminate duplicates Z: 18 15.712 1.956 0.519 0.571 0.941 0.706 CB 1.272 18 residues pruned to eliminate duplicates Z: 18 14.964 1.921 0.322 0.643 1.000 0.647 CB 1.250 18 residues pruned to eliminate duplicates Z: 19 14.849 1.962 0.257 0.620 0.944 0.611 CB 1.341 19 residues pruned to eliminate duplicates Z: 21 18.197 1.932 0.326 0.734 1.000 0.850 CB 1.287 21 residues pruned to eliminate duplicates Z: 19 16.795 1.931 0.447 0.707 1.000 0.667 CB 1.173 20 residues pruned to eliminate duplicates Z: 14 19.752 1.844 0.651 0.895 1.000 0.846 CB 1.290 14 residues pruned to eliminate duplicates Z: 13 15.728 1.930 0.691 0.823 0.917 0.750 CB 1.147 13 residues pruned to eliminate duplicates Z: 13 15.179 1.839 0.702 0.832 1.000 0.500 CB 1.052 13 residues pruned to eliminate duplicates Z: 18 18.335 1.940 0.575 0.719 1.000 0.765 CB 1.194 18 residues pruned to eliminate duplicates Z: 17 8.491 1.770 0.513 0.478 0.938 0.750 CB 0.864 17 residues pruned to eliminate duplicates Z: 16 14.449 1.859 0.455 0.794 1.000 0.667 CB 1.066 16 residues pruned to eliminate duplicates Z: 14 14.778 1.908 0.385 0.904 1.000 0.923 CB 1.105 14 residues pruned to eliminate duplicates Z: 7 8.714 2.007 0.471 0.709 1.000 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 13 13.678 1.853 0.619 0.839 0.917 0.583 CB 1.072 13 residues pruned to eliminate duplicates Z: 12 11.550 1.962 0.316 0.821 1.000 0.727 CB 1.021 12 residues pruned to eliminate duplicates Z: 12 12.758 1.903 0.515 0.755 0.909 0.636 CB 1.170 12 residues pruned to eliminate duplicates Z: 14 12.566 1.860 0.437 0.729 0.923 0.769 CB 1.150 14 residues pruned to eliminate duplicates Z: 13 13.615 1.966 0.516 0.827 0.917 0.750 CB 1.084 13 residues pruned to eliminate duplicates Z: 12 13.968 1.915 0.711 0.808 1.000 0.818 CB 0.983 12 residues pruned to eliminate duplicates Z: 17 11.529 1.766 0.481 0.652 0.875 0.375 CB 1.093 17 residues pruned to eliminate duplicates Z: 11 8.159 1.624 0.824 0.703 0.800 0.600 CB 0.905 11 residues pruned to eliminate duplicates Z: 15 14.704 1.837 0.733 0.814 0.929 0.786 CB 1.012 15 residues pruned to eliminate duplicates Z: 10 2.344 1.633 0.505 0.228 0.667 0.222 CB 0.655 Z: 6 7.139 2.086 0.415 0.608 1.000 1.000 CB 0.976 Z: 7 5.154 1.615 0.414 0.400 0.833 0.667 N 1.229 7 residues pruned to eliminate duplicates Z: 15 13.635 2.009 0.413 0.552 0.929 0.786 CB 1.314 21 residues pruned to eliminate duplicates Z: 16 10.505 1.944 0.545 0.360 0.933 0.733 CB 1.125 16 residues pruned to eliminate duplicates Z: 19 12.851 1.921 0.342 0.560 0.833 0.667 CB 1.330 19 residues pruned to eliminate duplicates Z: 21 10.239 1.843 0.268 0.439 0.800 0.650 CB 1.304 21 residues pruned to eliminate duplicates Z: 17 12.433 1.905 0.525 0.454 0.875 0.688 CB 1.282 17 residues pruned to eliminate duplicates Z: 21 10.952 1.882 0.384 0.378 0.900 0.650 CB 1.190 21 residues pruned to eliminate duplicates Z: 20 17.055 1.926 0.472 0.586 1.000 0.789 CB 1.271 20 residues pruned to eliminate duplicates Z: 16 14.481 1.941 0.553 0.503 0.867 0.533 CB 1.427 16 residues pruned to eliminate duplicates Z: 24 17.107 1.890 0.547 0.577 0.957 0.652 CB 1.184 24 residues pruned to eliminate duplicates Z: 19 17.144 1.963 0.509 0.687 0.944 0.833 CB 1.217 19 residues pruned to eliminate duplicates Z: 19 16.462 1.894 0.691 0.591 0.889 0.611 CB 1.249 19 residues pruned to eliminate duplicates Z: 20 18.444 1.999 0.562 0.673 0.947 0.842 CB 1.219 20 residues pruned to eliminate duplicates Z: 14 24.307 1.994 0.734 0.927 1.000 0.923 CB 1.366 15 residues pruned to eliminate duplicates Z: 17 23.807 1.830 0.734 0.881 1.000 0.812 CB 1.358 15 residues pruned to eliminate duplicates Z: 16 20.032 1.950 0.554 0.826 1.000 0.800 CB 1.287 16 residues pruned to eliminate duplicates Z: 18 20.981 1.779 0.655 0.852 0.941 0.824 CB 1.357 18 residues pruned to eliminate duplicates Z: 22 20.100 1.959 0.604 0.672 0.905 0.762 CB 1.317 22 residues pruned to eliminate duplicates Z: 8 4.201 1.572 0.377 0.353 0.857 0.571 N 1.004 8 residues pruned to eliminate duplicates Z: 13 12.695 1.795 0.623 0.638 0.917 0.667 CB 1.206 13 residues pruned to eliminate duplicates Z: 24 13.791 1.795 0.484 0.508 0.870 0.478 CB 1.232 15 residues pruned to eliminate duplicates Z: 13 20.461 1.808 0.765 0.874 1.000 0.750 O 1.347 13 residues pruned to eliminate duplicates Z: 14 14.083 1.784 0.404 0.700 0.923 0.615 CB 1.407 14 residues pruned to eliminate duplicates Z: 12 17.612 1.847 0.573 0.780 1.000 0.818 CB 1.429 12 residues pruned to eliminate duplicates Z: 24 13.052 1.829 0.439 0.525 0.826 0.609 CB 1.221 32 residues pruned to eliminate duplicates Z: 18 20.697 1.886 0.378 0.869 1.000 0.824 CB 1.411 18 residues pruned to eliminate duplicates Z: 16 13.154 1.811 0.334 0.712 0.933 0.600 CB 1.243 16 residues pruned to eliminate duplicates Z: 14 8.072 1.744 0.508 0.683 0.846 0.538 CB 0.850 14 residues pruned to eliminate duplicates Z: 38 13.118 1.878 0.355 0.461 0.838 0.514 CB 1.053 38 residues pruned to eliminate duplicates Z: 25 13.521 1.902 0.460 0.506 0.792 0.542 CB 1.248 25 residues pruned to eliminate duplicates Z: 8 8.500 1.920 0.234 0.748 0.857 0.714 CB 1.267 8 residues pruned to eliminate duplicates Z: 22 11.212 1.931 0.344 0.474 0.857 0.619 CB 1.129 21 residues pruned to eliminate duplicates Z: 18 21.078 1.821 0.805 0.883 1.000 0.412 CB 1.125 18 residues pruned to eliminate duplicates Z: 39 15.442 1.865 0.661 0.416 0.816 0.579 CB 1.082 39 residues pruned to eliminate duplicates Z: 10 10.695 1.801 0.678 0.836 1.000 0.778 CB 0.883 10 residues pruned to eliminate duplicates Z: 10 9.433 1.989 0.635 0.458 0.889 0.556 CB 1.136 10 residues pruned to eliminate duplicates Z: 19 12.256 1.978 0.429 0.519 0.889 0.500 CB 1.128 19 residues pruned to eliminate duplicates Z: 23 12.219 1.855 0.505 0.454 0.864 0.545 CB 1.133 23 residues pruned to eliminate duplicates Z: 24 11.659 1.904 0.491 0.496 0.870 0.609 CB 0.989 24 residues pruned to eliminate duplicates Z: 6 2.399 1.802 -0.025 0.412 1.000 0.600 CB 0.670 Z: 6 4.521 1.592 0.555 0.264 1.000 0.200 CB 1.069 12 residues pruned to eliminate duplicates Z: 26 11.746 1.904 0.393 0.458 0.880 0.560 CB 1.051 26 residues pruned to eliminate duplicates Z: 32 14.603 1.737 0.739 0.411 0.871 0.452 CB 1.094 32 residues pruned to eliminate duplicates Z: 36 15.353 1.843 0.486 0.596 0.800 0.457 CB 1.081 41 residues pruned to eliminate duplicates 6 1.870 1.185 0.744 0.220 0.800 0.000 O 0.702 ? Z: 17 24.766 2.037 0.322 0.887 1.000 0.625 CB 1.658 17 residues pruned to eliminate duplicates Z: 19 21.791 1.880 0.445 0.890 1.000 0.889 CB 1.360 17 residues pruned to eliminate duplicates Z: 11 14.513 1.868 0.406 0.857 1.000 0.900 CB 1.287 11 residues pruned to eliminate duplicates Z: 17 30.412 2.063 0.710 0.905 1.000 0.750 CB 1.534 19 residues pruned to eliminate duplicates Z: 15 23.923 2.066 0.482 0.871 1.000 0.929 CB 1.523 15 residues pruned to eliminate duplicates Z: 11 12.565 2.102 0.401 0.721 0.900 0.900 CB 1.228 11 residues pruned to eliminate duplicates Z: 12 14.415 2.066 0.481 0.737 0.909 0.545 CB 1.263 12 residues pruned to eliminate duplicates Z: 18 23.147 2.018 0.407 0.854 0.941 0.765 CB 1.552 18 residues pruned to eliminate duplicates Z: 17 24.518 1.956 0.642 0.858 0.938 0.812 CB 1.500 17 residues pruned to eliminate duplicates Z: 17 26.040 2.022 0.651 0.830 0.938 0.750 CB 1.564 17 residues pruned to eliminate duplicates Z: 18 26.195 2.051 0.515 0.843 0.941 0.765 N 1.617 18 residues pruned to eliminate duplicates Z: 18 29.818 2.008 0.669 0.887 1.000 0.941 N 1.556 18 residues pruned to eliminate duplicates Z: 16 28.851 2.041 0.600 0.907 1.000 0.933 CB 1.621 16 residues pruned to eliminate duplicates Z: 17 26.312 2.008 0.591 0.900 1.000 0.750 CB 1.471 17 residues pruned to eliminate duplicates Z: 17 23.128 1.921 1.047 0.885 0.938 0.438 CB 1.132 17 residues pruned to eliminate duplicates Z: 17 25.412 1.873 0.916 0.895 0.938 0.375 CB 1.354 17 residues pruned to eliminate duplicates Z: 14 10.577 1.628 0.715 0.473 0.923 0.231 N 1.169 26 residues pruned to eliminate duplicates Z: 10 13.333 1.642 1.194 0.696 0.778 0.444 N 1.326 10 residues pruned to eliminate duplicates Z: 11 6.727 1.605 0.933 0.529 0.700 0.200 CB 0.952 11 residues pruned to eliminate duplicates Z: 16 15.290 1.878 0.730 0.567 0.867 0.333 CB 1.314 16 residues pruned to eliminate duplicates Z: 9 17.089 1.840 1.305 0.729 0.875 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 8 3.559 1.696 0.335 0.500 0.714 0.143 CB 0.832 Z: 6 6.071 1.609 0.950 0.714 0.800 0.200 CA 0.891 14 residues pruned to eliminate duplicates Z: 9 7.881 1.649 0.807 0.736 0.750 0.500 CB 1.009 9 residues pruned to eliminate duplicates Z: 8 6.489 1.543 0.509 0.609 0.857 0.571 N 1.108 8 residues pruned to eliminate duplicates Z: 9 10.304 1.746 0.499 0.755 0.875 0.875 CB 1.267 9 residues pruned to eliminate duplicates Z: 11 7.125 1.699 0.169 0.513 0.900 0.800 CB 1.245 11 residues pruned to eliminate duplicates Z: 10 10.823 1.721 0.481 0.633 0.889 0.667 O 1.406 10 residues pruned to eliminate duplicates Z: 8 11.128 1.883 0.493 0.804 0.857 0.857 N 1.338 8 residues pruned to eliminate duplicates Z: 12 10.524 1.712 0.605 0.759 0.818 0.636 CB 1.120 12 residues pruned to eliminate duplicates Z: 17 9.005 1.718 0.210 0.478 0.875 0.625 CB 1.265 17 residues pruned to eliminate duplicates Z: 12 11.724 1.711 0.229 0.888 1.000 0.818 CB 1.211 12 residues pruned to eliminate duplicates Z: 19 12.857 1.762 0.343 0.686 0.944 0.722 CB 1.143 19 residues pruned to eliminate duplicates Z: 19 16.012 1.802 0.674 0.676 0.889 0.667 CB 1.197 19 residues pruned to eliminate duplicates Z: 6 5.023 1.376 0.576 0.409 1.000 1.000 C 1.139 6 residues pruned to eliminate duplicates Z: 8 10.675 1.877 0.522 0.567 0.857 0.714 CA 1.545 8 residues pruned to eliminate duplicates Z: 12 9.381 1.858 0.400 0.587 0.909 0.545 CB 1.101 12 residues pruned to eliminate duplicates Z: 8 11.713 1.973 0.680 0.539 0.857 0.714 CB 1.500 9 residues pruned to eliminate duplicates Z: 8 12.634 1.877 0.479 0.828 0.857 0.857 CB 1.511 8 residues pruned to eliminate duplicates Z: 9 12.760 1.726 0.469 0.815 1.000 0.750 N 1.353 8 residues pruned to eliminate duplicates Z: 7 12.200 2.126 0.284 0.703 1.000 0.667 CB 1.517 8 residues pruned to eliminate duplicates Z: 8 13.385 1.903 0.372 0.746 1.000 0.571 N 1.555 8 residues pruned to eliminate duplicates Z: 11 10.611 1.823 0.467 0.577 1.000 0.700 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 5.404 1.554 0.372 0.448 1.000 0.400 CB 1.195 6 residues pruned to eliminate duplicates Z: 15 8.349 1.721 0.415 0.338 0.857 0.214 CB 1.276 15 residues pruned to eliminate duplicates Z: 15 9.197 1.846 0.600 0.358 0.929 0.429 CB 1.044 15 residues pruned to eliminate duplicates Z: 16 8.801 1.860 0.637 0.292 0.867 0.333 CB 1.086 16 residues pruned to eliminate duplicates Z: 19 6.239 1.725 0.442 0.332 0.778 0.500 CB 0.914 19 residues pruned to eliminate duplicates Z: 9 3.849 1.826 0.806 0.109 0.625 0.250 CB 1.083 9 residues pruned to eliminate duplicates Z: 17 10.039 1.819 0.684 0.324 0.812 0.375 CB 1.224 17 residues pruned to eliminate duplicates Z: 24 9.421 1.830 0.639 0.266 0.739 0.304 CB 1.156 24 residues pruned to eliminate duplicates Z: 9 3.053 1.736 0.171 0.192 0.625 0.125 CB 1.229 9 residues pruned to eliminate duplicates Z: 21 8.079 1.800 0.488 0.154 0.850 0.150 CB 1.213 21 residues pruned to eliminate duplicates Z: 9 4.598 1.706 0.556 0.278 0.625 0.250 N 1.259 9 residues pruned to eliminate duplicates Z: 20 9.047 1.797 0.683 0.313 0.737 0.474 CB 1.146 20 residues pruned to eliminate duplicates Z: 21 9.859 1.694 0.669 0.290 0.800 0.450 CB 1.234 21 residues pruned to eliminate duplicates Z: 16 7.659 1.816 0.411 0.275 0.867 0.333 CB 1.149 16 residues pruned to eliminate duplicates Z: 11 5.536 1.740 0.360 0.294 0.800 0.400 CB 1.164 11 residues pruned to eliminate duplicates Z: 8 5.239 1.779 0.203 0.299 0.857 0.429 CB 1.351 8 residues pruned to eliminate duplicates 6 1.666 1.705 0.169 0.202 0.600 0.200 O 0.887 ? Z: 27 8.984 1.734 0.452 0.293 0.731 0.423 CB 1.207 20 residues pruned to eliminate duplicates Z: 17 21.094 1.882 0.456 0.771 1.000 0.875 CB 1.514 53 residues pruned to eliminate duplicates Z: 19 20.378 2.040 0.351 0.621 0.944 0.556 CB 1.645 19 residues pruned to eliminate duplicates Z: 25 17.602 1.901 0.430 0.497 0.958 0.583 CB 1.383 25 residues pruned to eliminate duplicates Z: 22 16.754 1.908 0.440 0.604 0.905 0.571 CB 1.331 22 residues pruned to eliminate duplicates Z: 23 18.120 1.966 0.428 0.547 0.955 0.409 CB 1.376 25 residues pruned to eliminate duplicates Z: 14 25.990 1.999 0.625 0.828 1.000 0.538 N 1.671 14 residues pruned to eliminate duplicates Z: 17 21.532 2.012 0.437 0.692 1.000 0.688 N 1.562 17 residues pruned to eliminate duplicates Z: 17 15.541 1.908 0.387 0.586 0.938 0.562 N 1.442 17 residues pruned to eliminate duplicates Z: 13 22.972 2.109 0.432 0.863 1.000 0.833 CB 1.611 13 residues pruned to eliminate duplicates Z: 21 17.388 1.982 0.410 0.613 0.850 0.600 CB 1.471 23 residues pruned to eliminate duplicates Z: 14 24.102 2.066 0.448 0.899 1.000 0.923 CB 1.598 14 residues pruned to eliminate duplicates Z: 18 18.670 2.056 0.370 0.676 0.882 0.706 CB 1.550 18 residues pruned to eliminate duplicates Z: 28 15.717 1.917 0.387 0.517 0.852 0.519 CB 1.314 20 residues pruned to eliminate duplicates Z: 6 6.388 1.587 0.309 0.843 0.800 0.800 CB 1.280 7 residues pruned to eliminate duplicates Z: 9 6.509 1.416 0.416 0.734 0.875 0.375 N 1.063 11 residues pruned to eliminate duplicates Z: 8 5.067 1.342 0.496 0.803 0.857 0.571 N 0.854 8 residues pruned to eliminate duplicates Z: 7 2.079 1.427 0.691 0.193 0.667 0.000 O 0.762 7 residues pruned to eliminate duplicates Z: 9 11.558 1.968 0.535 0.522 1.000 0.625 CB 1.324 11 residues pruned to eliminate duplicates Z: 6 3.516 1.625 0.511 0.279 0.800 0.200 N 1.027 6 residues pruned to eliminate duplicates Z: 8 8.782 1.980 0.580 0.535 0.857 0.714 N 1.196 8 residues pruned to eliminate duplicates Z: 13 5.649 1.750 0.572 0.389 0.667 0.417 N 1.001 13 residues pruned to eliminate duplicates Z: 9 6.750 1.865 0.716 0.492 0.750 0.625 N 1.002 9 residues pruned to eliminate duplicates Z: 10 7.282 1.740 0.709 0.584 0.778 0.556 N 0.968 10 residues pruned to eliminate duplicates Z: 7 2.930 1.715 0.493 0.289 0.500 0.333 CB 1.184 7 residues pruned to eliminate duplicates Z: 7 9.502 1.856 1.081 0.456 1.000 0.167 CB 1.051 8 residues pruned to eliminate duplicates Z: 15 17.240 1.938 0.615 0.771 0.929 0.571 CB 1.248 15 residues pruned to eliminate duplicates Z: 16 11.963 1.856 0.403 0.649 0.800 0.533 CB 1.290 16 residues pruned to eliminate duplicates Z: 13 17.548 1.940 0.503 0.815 0.917 0.750 CB 1.442 13 residues pruned to eliminate duplicates Z: 11 16.280 2.036 0.370 0.852 1.000 0.800 CB 1.365 11 residues pruned to eliminate duplicates Z: 16 10.930 1.851 0.512 0.587 0.800 0.467 CB 1.159 16 residues pruned to eliminate duplicates Z: 14 12.421 1.870 0.579 0.571 0.769 0.385 CB 1.416 14 residues pruned to eliminate duplicates Z: 15 8.424 1.816 0.604 0.462 0.786 0.643 CB 1.022 15 residues pruned to eliminate duplicates Z: 9 9.923 1.807 0.564 0.728 0.875 0.750 N 1.155 9 residues pruned to eliminate duplicates Z: 11 16.328 1.919 0.631 0.805 0.900 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 11 10.377 1.898 0.569 0.647 1.000 0.700 CB 0.961 11 residues pruned to eliminate duplicates Z: 22 10.881 1.892 0.463 0.430 0.714 0.429 CB 1.291 22 residues pruned to eliminate duplicates Z: 21 14.462 1.859 0.504 0.532 0.850 0.500 CB 1.319 21 residues pruned to eliminate duplicates Z: 19 16.429 1.915 0.396 0.610 0.889 0.667 N 1.469 19 residues pruned to eliminate duplicates Z: 18 6.626 1.762 0.332 0.403 0.765 0.471 N 0.992 18 residues pruned to eliminate duplicates Z: 26 12.570 1.923 0.364 0.517 0.760 0.480 CB 1.241 26 residues pruned to eliminate duplicates Z: 14 8.392 1.902 0.136 0.337 1.000 0.385 CB 1.287 14 residues pruned to eliminate duplicates Z: 26 18.849 1.929 0.625 0.602 0.840 0.560 CB 1.298 26 residues pruned to eliminate duplicates Z: 12 9.092 1.968 0.476 0.337 0.818 0.455 CB 1.379 12 residues pruned to eliminate duplicates Z: 22 12.724 1.892 0.512 0.589 0.810 0.619 CB 1.101 22 residues pruned to eliminate duplicates Z: 10 7.122 2.044 0.487 0.453 0.778 0.333 CB 1.053 Z: 6 3.523 1.949 0.054 0.439 0.800 0.200 CB 1.021 10 residues pruned to eliminate duplicates Z: 12 8.197 1.680 0.455 0.689 0.818 0.455 CB 1.039 10 residues pruned to eliminate duplicates Z: 8 10.999 1.928 0.810 0.737 0.857 0.286 CB 1.123 8 residues pruned to eliminate duplicates Z: 12 13.124 2.032 0.722 0.790 1.000 0.636 CB 0.877 12 residues pruned to eliminate duplicates Z: 10 7.624 2.065 0.390 0.655 0.667 0.556 CB 1.150 10 residues pruned to eliminate duplicates Z: 8 10.155 2.095 0.847 0.739 0.857 0.429 CB 0.934 8 residues pruned to eliminate duplicates Z: 17 13.993 1.910 0.689 0.679 0.812 0.625 CB 1.133 18 residues pruned to eliminate duplicates Z: 15 15.825 1.943 0.711 0.787 0.857 0.643 CB 1.153 15 residues pruned to eliminate duplicates Z: 11 12.573 2.100 0.559 0.741 0.800 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 13 11.910 1.976 0.534 0.674 0.833 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 13 14.860 2.062 0.780 0.707 0.917 0.417 CB 1.057 13 residues pruned to eliminate duplicates Z: 12 16.122 2.082 0.715 0.769 1.000 0.545 CB 1.073 12 residues pruned to eliminate duplicates Z: 14 7.031 1.783 0.531 0.499 0.692 0.308 CB 1.032 14 residues pruned to eliminate duplicates Z: 12 11.113 1.924 0.404 0.571 0.818 0.455 CB 1.417 12 residues pruned to eliminate duplicates Z: 23 16.825 1.728 0.446 0.584 1.000 0.318 CB 1.324 21 residues pruned to eliminate duplicates Z: 15 18.433 1.738 0.582 0.812 1.000 0.571 CB 1.366 15 residues pruned to eliminate duplicates Z: 16 10.354 1.811 0.583 0.484 0.867 0.333 CB 1.093 16 residues pruned to eliminate duplicates Z: 14 13.945 1.899 0.553 0.611 0.846 0.308 CB 1.395 14 residues pruned to eliminate duplicates Z: 19 16.099 1.854 0.535 0.623 0.944 0.444 CB 1.257 19 residues pruned to eliminate duplicates Z: 17 17.374 1.830 0.642 0.659 1.000 0.438 CB 1.247 22 residues pruned to eliminate duplicates Z: 14 13.633 1.724 0.413 0.802 0.923 0.769 CB 1.292 14 residues pruned to eliminate duplicates Z: 21 16.355 1.743 0.669 0.548 0.950 0.550 CB 1.263 20 residues pruned to eliminate duplicates Z: 15 16.349 1.829 0.444 0.698 1.000 0.714 CB 1.381 15 residues pruned to eliminate duplicates Z: 16 8.734 1.782 0.434 0.573 0.733 0.400 CB 1.122 16 residues pruned to eliminate duplicates Z: 19 12.928 1.822 0.443 0.528 0.833 0.556 CB 1.353 19 residues pruned to eliminate duplicates Z: 24 11.203 1.691 0.688 0.444 0.739 0.435 CB 1.173 24 residues pruned to eliminate duplicates Z: 9 3.024 1.502 0.480 0.173 0.750 0.375 CB 0.952 4 residues pruned to eliminate duplicates Z: 7 5.252 1.501 0.527 0.368 0.833 0.667 O 1.293 Z: 6 7.310 1.727 0.675 0.612 0.800 0.200 N 1.271 6 residues pruned to eliminate duplicates Z: 7 7.431 1.602 0.584 0.669 1.000 0.333 N 1.023 7 residues pruned to eliminate duplicates Z: 14 6.862 1.633 0.647 0.350 0.692 0.231 CB 1.203 9 residues pruned to eliminate duplicates Z: 10 5.611 1.464 0.498 0.524 0.778 0.222 CB 1.071 10 residues pruned to eliminate duplicates Z: 8 6.100 1.628 0.712 0.441 0.714 0.571 N 1.232 8 residues pruned to eliminate duplicates Z: 8 4.009 1.469 0.585 0.340 0.714 0.429 N 1.085 8 residues pruned to eliminate duplicates Z: 10 4.846 1.447 0.775 0.469 0.778 0.444 N 0.835 11 residues pruned to eliminate duplicates Z: 6 9.436 1.836 1.071 0.663 1.000 0.400 CB 0.954 6 residues pruned to eliminate duplicates Z: 6 6.810 1.870 0.511 0.638 1.000 0.200 CB 0.947 6 residues pruned to eliminate duplicates Z: 7 3.841 1.867 0.303 0.481 0.833 0.667 CB 0.789 7 residues pruned to eliminate duplicates Z: 16 5.674 1.704 0.372 0.388 0.800 0.267 CB 0.882 16 residues pruned to eliminate duplicates Z: 10 3.738 1.621 0.588 0.360 0.667 0.111 CB 0.844 Z: 18 13.582 1.725 0.579 0.787 0.765 0.529 CB 1.229 18 residues pruned to eliminate duplicates Z: 12 10.509 1.737 0.474 0.526 0.909 0.455 CB 1.327 12 residues pruned to eliminate duplicates Z: 9 6.405 1.704 0.209 0.712 0.875 0.500 CB 1.037 9 residues pruned to eliminate duplicates Z: 6 6.666 1.779 0.528 0.647 0.800 0.800 N 1.195 6 residues pruned to eliminate duplicates Z: 9 4.948 1.711 0.243 0.596 0.750 0.625 N 1.002 9 residues pruned to eliminate duplicates Z: 21 10.971 1.704 0.548 0.511 0.750 0.500 N 1.227 31 residues pruned to eliminate duplicates Z: 17 13.219 1.720 0.467 0.727 0.875 0.688 CB 1.221 16 residues pruned to eliminate duplicates Z: 12 14.608 1.691 0.574 0.908 1.000 1.000 N 1.176 12 residues pruned to eliminate duplicates Z: 8 8.607 1.527 1.137 0.777 0.857 0.571 CB 0.911 8 residues pruned to eliminate duplicates Z: 12 5.206 1.552 0.456 0.484 0.636 0.364 CB 1.109 12 residues pruned to eliminate duplicates Z: 13 10.753 1.639 0.825 0.745 1.000 0.667 N 0.834 13 residues pruned to eliminate duplicates 427 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 8 E: 7 F: 18 G: 18 H: 17 I: 8 J: 14 K: 7 L: 20 M: 18 N: 22 O: 17 P: 32 Q: 18 R: 12 S: 26 T: 10 U: 43 V: 29 W: 14 X: 22 Y: 7 Z: 19 CC for partial structure against native data = 28.24 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.706, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.812, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.826, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.838, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.838, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.839, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.837, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.835, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.832, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2871 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 13.544 1.770 0.345 0.734 1.000 0.733 CB 1.191 B: 16 13.976 1.957 0.437 0.883 1.000 1.000 CB 0.928 C: 15 13.966 2.027 0.100 0.858 0.929 0.786 CB 1.328 D: 13 26.617 2.166 0.581 0.907 0.917 0.833 CB 1.739 E: 8 7.456 1.730 0.625 0.505 0.857 0.429 CB 1.164 F: 22 16.054 1.854 0.604 0.669 0.857 0.524 CB 1.175 G: 11 10.627 2.103 0.607 0.399 0.900 0.500 CB 1.229 H: 7 7.578 1.911 0.613 0.418 1.000 0.667 N 1.093 I: 17 19.676 1.958 0.669 0.860 0.938 0.875 CB 1.181 15 residues pruned to eliminate duplicates J: 6 5.860 1.984 0.207 0.411 1.000 0.600 CB 1.202 6 residues pruned to eliminate duplicates K: 6 6.601 1.979 0.428 0.415 0.800 0.400 N 1.427 L: 9 10.946 1.745 0.664 0.841 0.875 0.750 CB 1.136 M: 12 17.674 1.820 0.568 0.832 1.000 0.636 CB 1.402 N: 12 6.482 1.929 0.240 0.364 0.636 0.455 CB 1.486 9 residues pruned to eliminate duplicates O: 14 15.778 1.783 0.654 0.834 0.923 0.769 CB 1.205 P: 11 16.943 1.935 0.641 0.829 1.000 1.000 CB 1.269 11 residues pruned to eliminate duplicates Q: 12 18.886 1.905 0.539 0.868 1.000 0.636 CB 1.419 12 residues pruned to eliminate duplicates R: 10 15.244 1.970 0.639 0.513 1.000 0.667 CB 1.553 10 residues pruned to eliminate duplicates S: 14 16.773 2.066 0.183 0.915 1.000 1.000 CB 1.345 14 residues pruned to eliminate duplicates T: 18 17.423 1.807 0.546 0.771 0.941 0.588 CB 1.264 U: 6 6.822 1.788 0.593 0.829 0.800 0.600 CB 1.007 4 residues pruned to eliminate duplicates V: 16 16.071 1.895 0.738 0.822 0.867 0.533 CB 1.099 16 residues pruned to eliminate duplicates W: 19 20.130 1.859 0.279 0.891 1.000 0.889 CB 1.435 17 residues pruned to eliminate duplicates X: 14 25.376 2.034 0.497 0.886 1.000 0.923 CB 1.668 13 residues pruned to eliminate duplicates Y: 11 14.905 1.913 0.628 0.710 0.900 0.700 CB 1.389 11 residues pruned to eliminate duplicates Z: 18 12.810 1.917 0.583 0.394 0.941 0.588 CB 1.217 11 residues pruned to eliminate duplicates Z: 19 13.094 1.725 0.528 0.901 0.889 0.722 CB 0.940 10 residues pruned to eliminate duplicates Z: 12 23.598 2.208 0.606 0.814 0.909 0.636 CB 1.679 12 residues pruned to eliminate duplicates Z: 10 12.049 1.804 0.545 0.789 0.889 0.889 CB 1.258 Z: 13 11.949 1.979 0.534 0.366 0.833 0.333 CB 1.576 13 residues pruned to eliminate duplicates Z: 11 9.294 1.711 0.596 0.742 0.800 0.700 CB 1.083 11 residues pruned to eliminate duplicates Z: 6 2.925 1.986 0.369 0.244 0.800 0.400 CB 0.807 6 residues pruned to eliminate duplicates Z: 7 7.285 1.873 0.453 0.739 0.833 0.833 CB 1.058 7 residues pruned to eliminate duplicates Z: 7 10.323 1.685 0.868 0.466 1.000 0.500 N 1.386 Z: 13 13.969 1.661 0.399 0.889 0.917 0.833 CB 1.364 Z: 16 16.683 1.888 0.344 0.767 0.933 0.733 CB 1.435 16 residues pruned to eliminate duplicates Z: 15 13.414 1.800 0.624 0.770 0.786 0.714 CB 1.230 15 residues pruned to eliminate duplicates Z: 13 13.082 1.908 0.580 0.415 0.833 0.667 CB 1.642 13 residues pruned to eliminate duplicates Z: 13 17.067 1.816 0.677 0.869 0.917 0.583 N 1.289 10 residues pruned to eliminate duplicates Z: 7 6.581 1.888 0.466 0.526 0.833 0.500 CB 1.136 Z: 15 23.451 1.836 0.866 0.903 0.929 0.714 CB 1.404 Z: 10 12.601 1.783 0.785 0.553 0.889 0.667 CB 1.410 Z: 15 15.512 1.893 0.412 0.884 1.000 0.929 CB 1.120 13 residues pruned to eliminate duplicates Z: 15 21.963 1.872 0.634 0.904 1.000 0.857 CB 1.367 15 residues pruned to eliminate duplicates Z: 8 15.032 1.904 0.535 0.873 1.000 0.714 N 1.415 Z: 17 19.190 1.666 0.536 0.923 1.000 0.750 CB 1.317 16 residues pruned to eliminate duplicates Z: 17 20.016 1.931 0.430 0.920 1.000 1.000 CB 1.276 Z: 7 3.657 1.814 -0.083 0.713 1.000 0.833 CB 0.740 Z: 8 5.748 1.938 0.673 0.450 0.857 0.714 CB 0.823 Z: 12 16.607 1.843 0.433 0.869 1.000 0.909 CB 1.385 12 residues pruned to eliminate duplicates Z: 7 14.178 1.861 0.855 0.881 1.000 1.000 CB 1.214 Z: 13 15.399 1.771 0.684 0.910 0.917 0.917 N 1.153 13 residues pruned to eliminate duplicates Z: 16 19.251 1.672 0.822 0.885 0.933 0.667 N 1.262 15 residues pruned to eliminate duplicates Z: 6 4.560 1.557 0.384 0.682 0.800 0.800 CB 1.001 Z: 9 7.894 1.687 0.578 0.707 0.875 0.750 CB 0.993 9 residues pruned to eliminate duplicates Z: 6 4.756 1.747 0.212 0.752 1.000 0.600 CB 0.803 Z: 7 4.636 1.795 0.240 0.435 1.000 0.500 CB 0.909 Z: 9 3.979 1.803 0.187 0.815 1.000 0.875 CB 0.500 Z: 15 6.720 1.655 0.508 0.855 0.929 0.786 CB 0.572 Z: 15 13.101 1.881 0.790 0.770 0.786 0.643 CB 1.042 15 residues pruned to eliminate duplicates Z: 13 9.022 1.624 0.164 0.870 1.000 0.667 CB 1.005 Z: 8 6.548 1.781 0.608 0.669 0.714 0.571 CB 1.034 8 residues pruned to eliminate duplicates Z: 16 13.022 1.614 0.364 0.848 1.000 0.667 CB 1.133 15 residues pruned to eliminate duplicates Z: 12 11.573 1.857 0.524 0.762 0.909 0.636 CB 1.075 Z: 8 3.558 1.485 0.302 0.414 0.714 0.286 N 1.066 Z: 17 19.903 1.877 0.709 0.789 0.938 0.750 CB 1.283 19 residues pruned to eliminate duplicates Z: 7 5.042 1.814 0.281 0.579 1.000 0.833 CB 0.821 5 residues pruned to eliminate duplicates Z: 15 14.158 1.761 0.611 0.801 0.857 0.643 CB 1.196 15 residues pruned to eliminate duplicates Z: 11 6.002 1.882 0.219 0.249 0.800 0.600 CB 1.381 Z: 17 7.349 1.806 0.238 0.245 0.812 0.375 CB 1.358 5 residues pruned to eliminate duplicates Z: 9 19.333 2.024 0.640 0.841 1.000 1.000 CB 1.535 8 residues pruned to eliminate duplicates Z: 14 12.587 1.697 0.448 0.852 0.923 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 14 9.845 1.597 0.323 0.883 1.000 0.846 CB 0.935 13 residues pruned to eliminate duplicates Z: 17 19.167 1.953 0.548 0.873 1.000 0.875 CB 1.155 17 residues pruned to eliminate duplicates Z: 17 12.254 1.795 0.453 0.767 0.875 0.688 CB 1.060 17 residues pruned to eliminate duplicates Z: 15 16.068 1.756 0.740 0.817 1.000 0.786 CB 1.067 15 residues pruned to eliminate duplicates Z: 7 4.966 1.884 0.282 0.372 0.667 0.500 N 1.443 6 residues pruned to eliminate duplicates Z: 13 19.242 1.806 0.533 0.920 1.000 1.000 N 1.413 14 residues pruned to eliminate duplicates Z: 9 4.568 1.561 0.431 0.316 0.750 0.375 CB 1.181 Z: 16 22.311 1.845 0.724 0.908 0.933 0.867 CB 1.378 16 residues pruned to eliminate duplicates Z: 7 5.854 1.723 0.648 0.810 0.833 0.667 CB 0.771 Z: 7 5.347 1.631 0.015 0.581 1.000 0.500 O 1.220 7 residues pruned to eliminate duplicates Z: 8 4.961 1.763 0.858 0.296 0.857 0.429 CB 0.839 Z: 13 12.225 1.709 0.473 0.847 1.000 0.917 CB 1.041 14 residues pruned to eliminate duplicates Z: 6 3.200 1.446 0.298 0.652 1.000 0.800 CB 0.662 9 1.018 1.415 0.028 0.254 0.750 0.250 CB 0.438 ? Z: 11 5.590 1.836 0.409 0.245 0.800 0.400 CB 1.146 14 residues pruned to eliminate duplicates Z: 17 22.628 1.918 0.861 0.849 0.938 0.625 CB 1.253 17 residues pruned to eliminate duplicates Z: 9 8.268 1.799 0.462 0.629 0.875 0.500 CB 1.125 9 residues pruned to eliminate duplicates Z: 6 7.562 1.669 0.386 0.663 1.000 0.400 CB 1.256 Z: 11 5.641 1.801 0.285 0.329 0.800 0.300 CB 1.161 11 residues pruned to eliminate duplicates Z: 16 13.744 1.870 0.394 0.744 0.867 0.667 CB 1.262 16 residues pruned to eliminate duplicates Z: 12 11.918 1.646 0.559 0.869 1.000 0.909 CB 1.023 Z: 12 21.404 1.911 1.107 0.854 0.909 0.727 CB 1.302 12 residues pruned to eliminate duplicates Z: 6 3.838 1.685 0.217 0.585 0.800 0.400 CB 0.965 Z: 8 7.472 1.795 0.227 0.701 1.000 0.571 CB 1.067 8 residues pruned to eliminate duplicates Z: 8 18.425 1.889 1.009 0.863 1.000 0.857 CB 1.347 10 residues pruned to eliminate duplicates Z: 20 10.289 1.653 0.583 0.427 0.789 0.368 N 1.232 16 residues pruned to eliminate duplicates Z: 6 3.952 1.640 0.647 0.573 0.800 0.600 CB 0.762 Z: 7 8.080 1.703 0.373 0.782 0.833 0.667 CB 1.320 Z: 10 6.193 1.465 0.344 0.710 0.889 0.778 CB 0.975 10 residues pruned to eliminate duplicates Z: 9 7.256 1.865 0.187 0.408 1.000 0.750 CB 1.276 7 residues pruned to eliminate duplicates Z: 10 14.609 1.815 0.527 0.858 1.000 0.778 CB 1.294 12 residues pruned to eliminate duplicates Z: 14 12.664 1.701 0.540 0.838 0.846 0.538 CB 1.185 14 residues pruned to eliminate duplicates Z: 10 9.077 1.700 0.302 0.883 0.889 0.889 N 1.112 11 residues pruned to eliminate duplicates Z: 11 7.711 1.812 0.464 0.407 1.000 0.600 CB 1.014 10 residues pruned to eliminate duplicates Z: 8 10.280 1.711 0.773 0.766 1.000 0.571 CB 1.012 8 residues pruned to eliminate duplicates Z: 13 12.660 1.779 0.335 0.921 0.833 0.833 CB 1.300 13 residues pruned to eliminate duplicates Z: 18 22.388 1.923 0.683 0.877 1.000 0.765 CB 1.219 18 residues pruned to eliminate duplicates Z: 12 14.982 1.814 0.532 0.884 0.909 0.818 CB 1.292 12 residues pruned to eliminate duplicates Z: 18 18.262 1.781 0.542 0.876 0.941 0.824 CB 1.245 17 residues pruned to eliminate duplicates Z: 19 18.385 1.805 0.709 0.811 0.833 0.444 CB 1.285 19 residues pruned to eliminate duplicates Z: 17 21.781 1.910 0.787 0.893 1.000 0.812 CB 1.145 18 residues pruned to eliminate duplicates Z: 6 3.379 1.614 0.492 0.452 0.600 0.600 N 1.099 Z: 7 3.167 1.375 0.437 0.243 0.833 0.333 N 1.056 Z: 7 2.135 1.620 0.525 0.769 0.833 0.500 CB 0.334 Z: 14 4.992 1.467 0.422 0.251 0.769 0.308 CB 1.148 Z: 19 18.773 1.831 0.341 0.839 1.000 0.889 CB 1.346 19 residues pruned to eliminate duplicates Z: 19 12.386 1.786 0.403 0.822 0.889 0.722 CB 0.991 19 residues pruned to eliminate duplicates Z: 15 14.181 1.881 0.476 0.604 0.929 0.429 CB 1.332 15 residues pruned to eliminate duplicates Z: 7 7.268 2.033 0.188 0.786 0.833 0.667 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 3.810 1.402 0.430 0.241 0.875 0.500 CB 1.037 Z: 6 9.298 1.675 0.479 0.866 1.000 0.600 N 1.229 Z: 15 9.471 1.815 0.577 0.486 0.929 0.643 CB 0.966 8 residues pruned to eliminate duplicates Z: 9 5.713 1.970 0.477 0.872 1.000 0.750 CB 0.506 Z: 8 5.940 1.868 0.160 0.390 1.000 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 11 14.534 1.888 0.509 0.857 0.900 0.800 CB 1.321 11 residues pruned to eliminate duplicates Z: 6 2.087 1.478 0.678 0.325 0.400 0.400 CB 1.140 Z: 12 8.253 1.659 0.136 0.858 1.000 0.909 CB 0.972 11 residues pruned to eliminate duplicates Z: 7 5.400 1.634 0.515 0.597 0.833 0.667 CB 0.974 Z: 7 16.317 1.913 0.644 0.872 1.000 1.000 CB 1.544 12 residues pruned to eliminate duplicates Z: 6 3.286 1.598 0.555 0.328 0.800 0.200 CB 0.894 Z: 6 11.421 1.740 0.624 0.822 1.000 0.800 N 1.367 6 residues pruned to eliminate duplicates Z: 13 16.832 1.922 0.718 0.781 0.750 0.667 CB 1.532 13 residues pruned to eliminate duplicates Z: 12 10.471 2.009 0.398 0.499 1.000 0.909 CB 1.125 11 residues pruned to eliminate duplicates Z: 12 9.544 1.878 0.488 0.386 0.818 0.545 CB 1.421 16 residues pruned to eliminate duplicates Z: 18 19.719 1.865 0.450 0.889 1.000 0.765 CB 1.274 18 residues pruned to eliminate duplicates Z: 8 11.198 1.990 0.404 0.678 1.000 0.857 CB 1.286 8 residues pruned to eliminate duplicates Z: 6 5.697 1.757 0.784 0.299 0.800 0.600 CB 1.271 7 1.836 1.260 -0.029 0.496 0.667 0.667 N 0.922 ? Z: 17 16.952 1.795 0.690 0.941 1.000 0.750 CB 0.970 18 residues pruned to eliminate duplicates Z: 20 15.524 1.870 0.621 0.433 0.895 0.632 O 1.408 20 residues pruned to eliminate duplicates Z: 16 7.793 1.654 0.672 0.356 0.867 0.200 CB 0.981 5 residues pruned to eliminate duplicates Z: 13 11.731 1.764 0.391 0.757 0.833 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 13 7.251 1.683 0.434 0.391 0.750 0.583 N 1.298 12 residues pruned to eliminate duplicates Z: 10 9.765 1.657 0.622 0.621 0.889 0.778 CB 1.215 6 residues pruned to eliminate duplicates Z: 24 8.620 1.792 0.250 0.504 0.870 0.522 CB 0.919 24 residues pruned to eliminate duplicates Z: 23 10.082 1.781 0.236 0.488 0.955 0.545 CB 1.035 23 residues pruned to eliminate duplicates Z: 17 30.319 2.019 0.829 0.902 1.000 0.625 CB 1.464 18 residues pruned to eliminate duplicates Z: 15 15.975 1.757 0.790 0.831 1.000 0.643 CB 1.021 14 residues pruned to eliminate duplicates Z: 7 2.395 1.627 0.437 0.645 0.333 0.167 CB 1.096 Z: 7 5.347 1.732 0.080 0.629 0.833 0.833 O 1.240 7 residues pruned to eliminate duplicates 6 1.424 1.462 0.191 0.284 0.400 0.400 N 1.166 ? Z: 15 17.465 1.759 0.780 0.904 1.000 0.857 CB 1.062 15 residues pruned to eliminate duplicates Z: 6 9.683 1.885 0.559 0.820 1.000 0.600 O 1.116 Z: 12 17.820 1.870 0.871 0.859 1.000 0.727 CB 1.130 12 residues pruned to eliminate duplicates Z: 7 4.031 1.730 0.487 0.550 0.667 0.667 CB 0.914 Z: 7 4.382 1.726 0.122 0.684 0.833 0.667 O 0.936 Z: 15 21.845 1.805 0.859 0.914 0.929 0.714 CB 1.325 15 residues pruned to eliminate duplicates Z: 16 8.676 1.643 0.564 0.432 0.867 0.600 CB 1.079 6 residues pruned to eliminate duplicates Z: 7 2.132 1.797 -0.040 0.291 0.833 0.333 CB 0.765 7 residues pruned to eliminate duplicates Z: 10 12.730 1.816 0.226 0.859 1.000 0.778 N 1.402 10 residues pruned to eliminate duplicates Z: 16 6.174 1.715 0.339 0.301 0.733 0.267 CB 1.182 Z: 8 10.490 1.851 0.270 0.852 0.857 0.714 CB 1.455 8 residues pruned to eliminate duplicates Z: 14 17.015 1.997 0.639 0.747 1.000 0.769 CB 1.156 14 residues pruned to eliminate duplicates Z: 14 12.261 1.652 0.525 0.857 0.923 0.462 CB 1.078 14 residues pruned to eliminate duplicates Z: 8 6.708 1.421 0.351 0.790 1.000 0.857 CB 1.024 Z: 8 12.400 1.889 0.495 0.862 0.857 0.429 N 1.421 8 residues pruned to eliminate duplicates Z: 10 7.000 1.600 0.820 0.888 1.000 0.889 CB 0.577 Z: 12 5.073 1.639 0.524 0.355 0.636 0.273 CB 1.124 12 residues pruned to eliminate duplicates Z: 7 4.017 1.489 0.346 0.572 0.833 0.500 CB 0.916 6 0.897 0.982 -0.205 0.776 1.000 0.800 CB 0.403 ? Z: 12 11.227 1.727 0.446 0.717 0.909 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 8 12.104 1.817 0.502 0.839 1.000 1.000 N 1.252 8 residues pruned to eliminate duplicates Z: 11 15.713 1.868 0.399 0.873 1.000 0.900 CB 1.385 11 residues pruned to eliminate duplicates Z: 11 5.692 1.629 0.630 0.200 0.800 0.400 N 1.210 11 residues pruned to eliminate duplicates Z: 7 2.990 1.777 -0.038 0.460 0.667 0.333 CB 1.116 Z: 9 8.613 1.741 0.558 0.817 1.000 0.625 CB 0.852 9 residues pruned to eliminate duplicates Z: 8 10.292 2.031 0.305 0.404 1.000 0.571 N 1.623 9 residues pruned to eliminate duplicates Z: 11 6.415 1.738 0.885 0.872 1.000 0.800 CB 0.451 11 residues pruned to eliminate duplicates 6 1.740 1.517 0.108 0.169 0.800 0.600 CB 0.866 ? Z: 8 6.139 1.738 0.359 0.407 0.857 0.571 CB 1.264 Z: 13 5.496 1.597 0.532 0.421 0.750 0.417 CB 0.939 Z: 10 7.002 1.882 0.315 0.433 0.778 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 8 6.755 1.764 1.035 0.899 1.000 0.857 CB 0.508 Z: 14 14.165 1.725 0.609 0.905 0.923 0.769 N 1.091 15 residues pruned to eliminate duplicates Z: 6 3.580 1.848 0.411 0.594 0.800 0.800 CB 0.702 Z: 8 5.251 1.700 0.223 0.655 1.000 0.714 CB 0.827 7 residues pruned to eliminate duplicates Z: 7 6.204 1.500 0.505 0.560 0.833 0.667 CB 1.270 5 residues pruned to eliminate duplicates Z: 13 6.587 1.766 0.382 0.475 0.833 0.583 CB 0.959 14 residues pruned to eliminate duplicates Z: 7 6.714 1.720 0.597 0.563 0.833 0.667 N 1.127 11 residues pruned to eliminate duplicates Z: 23 15.717 1.868 0.543 0.517 0.864 0.409 CB 1.323 26 residues pruned to eliminate duplicates Z: 10 4.735 1.718 0.565 0.321 0.667 0.333 CB 1.073 7 residues pruned to eliminate duplicates Z: 7 4.386 1.582 0.119 0.674 0.833 0.333 CB 1.034 Z: 8 10.025 1.804 0.208 0.863 1.000 1.000 CB 1.276 8 residues pruned to eliminate duplicates Z: 6 3.478 1.444 0.203 0.607 0.800 0.400 O 1.011 Z: 8 4.036 1.491 0.240 0.420 0.714 0.571 CB 1.256 Z: 10 10.601 1.732 0.535 0.843 1.000 0.889 CB 0.990 10 residues pruned to eliminate duplicates Z: 7 7.033 1.849 0.448 0.726 1.000 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 11 3.323 1.624 0.348 0.338 0.800 0.700 CB 0.716 5 residues pruned to eliminate duplicates Z: 13 8.002 1.725 0.555 0.438 0.833 0.500 CB 1.102 13 residues pruned to eliminate duplicates Z: 6 5.347 1.747 -0.118 0.611 1.000 0.600 C 1.398 Z: 7 6.771 1.806 0.492 0.838 1.000 0.833 CB 0.767 7 residues pruned to eliminate duplicates Z: 8 8.434 1.855 0.493 0.516 1.000 0.571 CB 1.132 8 residues pruned to eliminate duplicates Z: 7 5.892 1.681 0.368 0.807 0.833 0.667 CB 0.960 9 residues pruned to eliminate duplicates Z: 14 13.295 1.616 0.612 0.690 0.923 0.769 N 1.289 14 residues pruned to eliminate duplicates Z: 10 8.332 1.650 0.741 0.903 1.000 0.778 CB 0.689 Z: 12 10.138 1.623 0.455 0.482 1.000 0.545 N 1.318 12 residues pruned to eliminate duplicates Z: 7 4.621 1.638 0.330 0.532 0.833 0.833 CB 1.007 7 residues pruned to eliminate duplicates Z: 9 3.741 1.529 0.100 0.634 0.750 0.625 O 0.924 Z: 22 11.979 1.757 0.447 0.481 0.810 0.524 CB 1.295 22 residues pruned to eliminate duplicates Z: 14 17.898 1.798 0.895 0.868 0.923 0.692 CB 1.153 14 residues pruned to eliminate duplicates Z: 12 19.204 2.074 0.699 0.741 0.818 0.727 N 1.618 12 residues pruned to eliminate duplicates Z: 14 16.185 1.892 0.596 0.554 0.923 0.615 O 1.528 12 residues pruned to eliminate duplicates Z: 16 15.493 1.673 0.672 0.856 0.933 0.867 CB 1.129 16 residues pruned to eliminate duplicates Z: 7 2.141 1.346 0.336 0.511 0.833 0.500 CB 0.577 Z: 12 12.207 1.632 0.590 0.882 1.000 0.727 CB 1.027 12 residues pruned to eliminate duplicates Z: 9 5.383 1.393 0.667 0.353 0.875 0.625 N 1.098 Z: 6 4.397 1.629 0.233 0.700 0.600 0.600 CB 1.359 6 residues pruned to eliminate duplicates Z: 12 3.764 1.426 0.230 0.365 0.909 0.455 CB 0.823 Z: 7 3.553 1.198 0.581 0.779 0.667 0.500 N 0.898 7 residues pruned to eliminate duplicates Z: 6 6.276 1.741 0.820 0.560 0.800 0.600 CB 1.044 6 residues pruned to eliminate duplicates Z: 8 5.401 1.662 0.204 0.778 0.857 0.571 CB 0.931 8 residues pruned to eliminate duplicates 7 1.877 1.573 0.105 0.193 0.500 0.333 CA 1.273 ? Z: 14 14.223 1.867 0.771 0.853 0.923 0.769 CB 0.955 14 residues pruned to eliminate duplicates Z: 9 2.489 1.398 0.468 0.216 0.625 0.500 CB 0.958 Z: 9 10.009 1.641 0.456 0.481 1.000 0.750 N 1.509 17 residues pruned to eliminate duplicates Z: 6 6.362 1.457 0.520 0.839 1.000 0.800 N 0.960 6 residues pruned to eliminate duplicates Z: 6 3.210 1.712 -0.153 0.869 1.000 0.800 CB 0.723 Z: 13 12.175 1.902 0.698 0.641 0.833 0.333 CB 1.145 13 residues pruned to eliminate duplicates Z: 9 7.745 2.190 0.199 0.914 1.000 1.000 CB 0.738 12 residues pruned to eliminate duplicates Z: 8 4.581 1.628 -0.070 0.474 1.000 0.429 CB 1.173 Z: 16 14.758 1.880 0.494 0.759 0.867 0.667 CB 1.244 16 residues pruned to eliminate duplicates Z: 9 4.467 1.659 0.704 0.247 1.000 0.500 CB 0.748 Z: 14 5.369 1.320 0.582 0.286 0.769 0.308 N 1.179 Z: 8 5.700 1.545 0.713 0.469 0.714 0.429 CB 1.177 Z: 12 6.170 1.673 0.864 0.516 0.727 0.545 N 0.807 10 residues pruned to eliminate duplicates Z: 6 4.060 1.427 0.346 0.608 1.000 0.800 CB 0.853 Z: 6 4.626 1.387 0.663 0.755 0.800 0.600 CB 0.893 Z: 9 9.028 1.663 0.566 0.872 1.000 0.875 CB 0.893 8 residues pruned to eliminate duplicates Z: 8 7.123 1.692 0.386 0.666 0.857 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 10 4.344 1.660 0.036 0.347 1.000 0.444 CB 0.994 Using tripeptides from previous cycle as seeds Z: 6 4.633 1.481 0.611 0.406 0.800 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 6 6.006 1.800 0.280 0.609 1.000 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 15 7.407 1.712 0.423 0.537 0.643 0.357 N 1.219 15 residues pruned to eliminate duplicates Z: 17 8.027 1.626 0.393 0.557 0.750 0.562 N 1.117 17 residues pruned to eliminate duplicates Z: 10 8.186 1.610 0.766 0.500 0.889 0.333 CB 1.080 10 residues pruned to eliminate duplicates Z: 10 8.587 1.645 0.709 0.514 1.000 0.667 CB 1.005 9 residues pruned to eliminate duplicates Z: 7 9.980 1.596 0.614 0.808 1.000 0.500 CA 1.209 7 residues pruned to eliminate duplicates Z: 9 11.500 1.741 0.793 0.589 1.000 0.500 CB 1.196 10 residues pruned to eliminate duplicates Z: 9 8.851 1.643 0.715 0.589 1.000 0.500 CB 1.020 11 residues pruned to eliminate duplicates Z: 9 11.751 1.780 0.382 0.874 1.000 0.875 CB 1.230 9 residues pruned to eliminate duplicates Z: 9 10.044 1.738 0.474 0.889 0.875 0.875 CA 1.140 9 residues pruned to eliminate duplicates Z: 8 5.572 1.889 0.449 0.614 0.857 0.857 CB 0.806 8 residues pruned to eliminate duplicates Z: 14 9.772 1.905 0.583 0.600 1.000 0.538 CB 0.817 23 residues pruned to eliminate duplicates Z: 9 13.416 1.748 0.629 0.808 1.000 0.750 CB 1.273 8 residues pruned to eliminate duplicates Z: 8 6.365 1.886 0.713 0.622 0.571 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 16 5.458 1.841 0.538 0.459 0.600 0.400 CB 0.865 16 residues pruned to eliminate duplicates Z: 15 9.774 1.994 0.650 0.339 0.714 0.357 CB 1.324 15 residues pruned to eliminate duplicates Z: 14 11.274 2.031 0.582 0.335 0.846 0.538 CB 1.377 14 residues pruned to eliminate duplicates Z: 6 8.315 2.055 0.493 0.369 1.000 0.400 CB 1.395 6 residues pruned to eliminate duplicates Z: 20 11.035 1.956 0.409 0.395 0.895 0.474 CB 1.147 22 residues pruned to eliminate duplicates Z: 9 2.878 1.872 -0.244 0.460 0.625 0.625 CB 1.197 9 residues pruned to eliminate duplicates Z: 16 11.108 1.969 0.572 0.451 0.800 0.667 CB 1.217 16 residues pruned to eliminate duplicates Z: 7 3.295 1.594 0.645 0.394 0.833 0.667 CB 0.689 7 residues pruned to eliminate duplicates Z: 13 11.067 2.119 0.311 0.419 0.917 0.583 CB 1.365 13 residues pruned to eliminate duplicates Z: 16 12.082 1.989 0.697 0.444 0.867 0.533 CB 1.130 16 residues pruned to eliminate duplicates Z: 18 15.746 1.999 0.757 0.443 0.882 0.529 CB 1.307 16 residues pruned to eliminate duplicates Z: 6 4.357 1.484 0.740 0.440 0.800 0.600 N 1.004 5 residues pruned to eliminate duplicates Z: 17 13.932 1.775 0.495 0.884 1.000 0.938 CB 0.948 16 residues pruned to eliminate duplicates Z: 13 25.687 2.029 0.742 0.891 1.000 1.000 O 1.508 13 residues pruned to eliminate duplicates Z: 16 23.541 1.974 0.641 0.883 1.000 0.933 CB 1.356 16 residues pruned to eliminate duplicates Z: 14 23.797 2.060 0.669 0.888 1.000 0.769 CB 1.383 14 residues pruned to eliminate duplicates Z: 12 25.670 2.121 0.807 0.902 1.000 0.909 CB 1.440 12 residues pruned to eliminate duplicates Z: 11 18.015 2.061 0.590 0.817 1.000 0.800 CB 1.320 11 residues pruned to eliminate duplicates Z: 17 17.471 1.824 0.808 0.771 0.875 0.562 CB 1.192 17 residues pruned to eliminate duplicates Z: 12 13.231 1.925 0.756 0.581 0.818 0.545 N 1.334 12 residues pruned to eliminate duplicates Z: 12 13.935 1.907 0.739 0.637 0.909 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 16 11.392 1.804 0.574 0.708 0.800 0.600 CB 1.072 16 residues pruned to eliminate duplicates Z: 13 22.388 2.087 0.803 0.873 0.917 0.833 CB 1.364 13 residues pruned to eliminate duplicates Z: 13 21.725 2.024 0.897 0.907 1.000 1.000 CB 1.161 14 residues pruned to eliminate duplicates Z: 17 23.527 1.956 0.798 0.892 1.000 0.938 CB 1.201 16 residues pruned to eliminate duplicates Z: 16 25.546 1.989 0.857 0.878 1.000 0.600 CB 1.295 16 residues pruned to eliminate duplicates Z: 15 10.272 1.795 0.905 0.545 0.714 0.357 CB 1.075 15 residues pruned to eliminate duplicates Z: 13 5.060 1.662 0.603 0.370 0.750 0.250 CB 0.840 13 residues pruned to eliminate duplicates Z: 6 4.433 1.589 0.604 0.633 0.800 0.600 CB 0.858 4 residues pruned to eliminate duplicates Z: 9 11.065 1.734 0.468 0.862 0.875 0.750 N 1.289 9 residues pruned to eliminate duplicates Z: 11 10.977 1.746 0.468 0.593 0.900 0.500 CB 1.376 11 residues pruned to eliminate duplicates Z: 10 9.446 1.824 0.535 0.611 0.778 0.778 N 1.301 8 residues pruned to eliminate duplicates Z: 9 12.232 1.706 0.496 0.836 1.000 0.625 N 1.269 11 residues pruned to eliminate duplicates Z: 8 12.847 1.940 0.651 0.750 0.857 0.143 N 1.415 8 residues pruned to eliminate duplicates Z: 9 10.921 1.934 0.559 0.635 0.750 0.375 CB 1.503 9 residues pruned to eliminate duplicates Z: 14 10.317 1.622 0.412 0.627 1.000 0.692 CB 1.108 14 residues pruned to eliminate duplicates Z: 11 11.027 1.680 0.500 0.696 0.900 0.400 CB 1.286 18 residues pruned to eliminate duplicates Z: 11 11.103 1.733 0.270 0.743 1.000 0.800 N 1.283 11 residues pruned to eliminate duplicates Z: 18 9.830 1.651 0.431 0.498 0.941 0.529 CB 1.075 15 residues pruned to eliminate duplicates Z: 14 14.763 1.673 0.401 0.887 1.000 0.846 CB 1.260 15 residues pruned to eliminate duplicates Z: 14 13.038 1.675 0.442 0.879 1.000 0.846 CB 1.085 14 residues pruned to eliminate duplicates Z: 14 13.081 1.722 0.538 0.872 0.923 0.692 CB 1.081 14 residues pruned to eliminate duplicates Z: 15 13.257 1.667 0.529 0.820 1.000 0.714 CB 1.053 15 residues pruned to eliminate duplicates Z: 14 8.193 1.606 0.873 0.439 0.769 0.462 N 1.046 14 residues pruned to eliminate duplicates Z: 19 9.059 1.590 0.484 0.580 0.833 0.444 N 1.006 19 residues pruned to eliminate duplicates Z: 17 11.136 1.609 0.468 0.755 0.875 0.500 N 1.073 17 residues pruned to eliminate duplicates 6 1.469 1.093 0.331 0.364 0.600 0.000 CA 0.871 ? Z: 8 11.089 1.702 0.516 0.647 1.000 0.286 O 1.417 8 residues pruned to eliminate duplicates Z: 7 14.754 1.960 0.621 0.819 1.000 0.833 CB 1.438 7 residues pruned to eliminate duplicates Z: 8 13.812 1.720 0.588 0.857 1.000 0.429 CB 1.408 7 residues pruned to eliminate duplicates Z: 8 16.101 1.820 0.786 0.805 1.000 0.714 N 1.436 8 residues pruned to eliminate duplicates Z: 6 3.677 1.591 0.619 0.244 0.800 0.600 CB 1.073 6 residues pruned to eliminate duplicates Z: 20 22.966 1.975 0.461 0.748 1.000 1.000 CB 1.463 20 residues pruned to eliminate duplicates Z: 13 13.432 2.039 0.473 0.625 1.000 0.917 CB 1.148 13 residues pruned to eliminate duplicates Z: 15 13.304 2.021 0.308 0.621 1.000 0.857 CB 1.200 15 residues pruned to eliminate duplicates Z: 22 22.297 1.925 0.634 0.726 0.952 0.714 CB 1.325 22 residues pruned to eliminate duplicates Z: 23 20.219 1.934 0.512 0.677 0.955 0.682 CB 1.312 23 residues pruned to eliminate duplicates Z: 12 12.463 2.001 0.578 0.536 0.909 0.636 N 1.264 12 residues pruned to eliminate duplicates Z: 18 18.958 1.963 0.663 0.724 1.000 0.941 CB 1.150 18 residues pruned to eliminate duplicates Z: 19 20.259 1.971 0.706 0.681 0.944 0.889 CB 1.274 19 residues pruned to eliminate duplicates Z: 21 23.909 2.023 0.553 0.747 1.000 0.950 CB 1.364 23 residues pruned to eliminate duplicates Z: 16 20.199 1.777 0.760 0.872 0.933 0.733 CB 1.303 16 residues pruned to eliminate duplicates Z: 19 18.192 1.966 0.605 0.643 0.944 0.667 CB 1.259 19 residues pruned to eliminate duplicates Z: 21 21.294 2.009 0.603 0.711 0.950 0.800 CB 1.286 21 residues pruned to eliminate duplicates Z: 14 23.171 1.951 0.820 0.874 1.000 1.000 CB 1.317 14 residues pruned to eliminate duplicates Z: 19 20.554 1.965 0.556 0.736 1.000 0.778 CB 1.282 19 residues pruned to eliminate duplicates Z: 28 18.753 1.843 0.534 0.615 0.963 0.704 CB 1.189 21 residues pruned to eliminate duplicates Z: 16 21.766 1.796 0.710 0.894 1.000 0.867 CB 1.312 16 residues pruned to eliminate duplicates Z: 13 9.612 1.882 0.346 0.606 1.000 0.750 CB 0.990 13 residues pruned to eliminate duplicates Z: 12 12.374 1.962 0.317 0.708 1.000 0.818 CB 1.196 10 residues pruned to eliminate duplicates Z: 17 17.069 1.929 0.463 0.904 1.000 0.938 CB 1.077 18 residues pruned to eliminate duplicates Z: 18 14.122 1.842 0.315 0.900 1.000 0.882 CB 1.009 17 residues pruned to eliminate duplicates Z: 16 15.829 1.948 0.473 0.924 1.000 1.000 CB 1.001 16 residues pruned to eliminate duplicates Z: 18 14.964 1.881 0.587 0.759 0.941 0.765 CB 1.026 18 residues pruned to eliminate duplicates Z: 13 14.278 1.937 0.675 0.852 0.917 0.833 CB 1.025 13 residues pruned to eliminate duplicates Z: 19 15.931 1.894 0.576 0.700 1.000 0.667 CB 1.049 19 residues pruned to eliminate duplicates Z: 19 13.586 1.909 0.508 0.720 1.000 0.722 CB 0.911 19 residues pruned to eliminate duplicates Z: 19 14.508 1.886 0.601 0.725 0.944 0.722 CB 0.979 19 residues pruned to eliminate duplicates Z: 22 13.764 1.821 0.498 0.690 0.952 0.714 CB 0.971 22 residues pruned to eliminate duplicates Z: 20 11.057 1.778 0.505 0.583 0.895 0.421 CB 0.979 20 residues pruned to eliminate duplicates Z: 13 9.106 1.853 0.731 0.559 0.833 0.500 CB 0.928 13 residues pruned to eliminate duplicates Z: 20 12.359 1.769 0.599 0.688 0.895 0.579 CB 0.943 20 residues pruned to eliminate duplicates Z: 7 8.033 1.701 0.454 0.805 1.000 0.667 CB 1.016 7 residues pruned to eliminate duplicates Z: 8 5.244 1.577 0.558 0.783 0.857 0.857 CB 0.733 8 residues pruned to eliminate duplicates Z: 11 7.005 1.751 0.465 0.393 0.900 0.600 CB 1.075 11 residues pruned to eliminate duplicates Z: 6 4.175 1.865 0.503 0.487 1.000 1.000 CB 0.675 6 residues pruned to eliminate duplicates Z: 13 8.804 1.940 0.592 0.423 0.750 0.667 CB 1.188 18 residues pruned to eliminate duplicates Z: 15 18.523 1.979 0.532 0.710 1.000 0.857 CB 1.350 15 residues pruned to eliminate duplicates Z: 14 10.826 1.954 0.705 0.440 0.923 0.769 CB 1.039 14 residues pruned to eliminate duplicates Z: 15 17.059 1.994 0.487 0.634 1.000 0.714 CB 1.356 15 residues pruned to eliminate duplicates Z: 17 11.255 1.862 0.811 0.461 0.938 0.562 CB 0.926 17 residues pruned to eliminate duplicates Z: 18 19.795 2.004 0.609 0.659 1.000 0.765 CB 1.284 17 residues pruned to eliminate duplicates Z: 12 25.689 1.963 0.837 0.896 1.000 0.818 CB 1.538 13 residues pruned to eliminate duplicates Z: 10 22.771 2.024 0.647 0.877 1.000 0.778 CB 1.652 10 residues pruned to eliminate duplicates Z: 16 21.436 2.103 0.750 0.678 0.933 0.667 CB 1.367 16 residues pruned to eliminate duplicates Z: 16 18.746 2.076 0.716 0.669 0.867 0.733 CB 1.342 16 residues pruned to eliminate duplicates Z: 18 17.269 2.017 0.635 0.628 0.882 0.588 CB 1.276 18 residues pruned to eliminate duplicates Z: 19 23.279 2.023 0.887 0.718 1.000 0.778 CB 1.180 19 residues pruned to eliminate duplicates Z: 18 17.155 1.898 0.763 0.681 0.824 0.412 CB 1.278 18 residues pruned to eliminate duplicates Z: 6 6.764 1.753 0.911 0.664 0.800 0.200 CB 0.970 2 residues pruned to eliminate duplicates Z: 18 18.821 1.708 0.638 0.820 1.000 0.588 CB 1.236 15 residues pruned to eliminate duplicates Z: 19 21.842 1.674 0.709 0.849 1.000 0.778 CB 1.334 19 residues pruned to eliminate duplicates Z: 6 3.809 1.470 0.097 0.509 1.000 0.600 CB 1.047 7 residues pruned to eliminate duplicates Z: 16 19.439 2.037 0.235 0.899 1.000 1.000 CB 1.426 16 residues pruned to eliminate duplicates Z: 12 17.122 2.124 0.344 0.855 0.909 0.909 CB 1.468 12 residues pruned to eliminate duplicates Z: 19 20.624 1.959 0.594 0.746 0.889 0.778 CB 1.405 19 residues pruned to eliminate duplicates Z: 18 22.683 2.028 0.550 0.834 0.882 0.706 CB 1.486 18 residues pruned to eliminate duplicates Z: 12 11.438 1.895 0.739 0.562 0.727 0.636 N 1.354 12 residues pruned to eliminate duplicates Z: 16 21.433 2.074 0.499 0.857 0.933 0.867 CB 1.406 16 residues pruned to eliminate duplicates Z: 18 22.265 1.941 0.609 0.812 0.941 0.824 CB 1.399 18 residues pruned to eliminate duplicates Z: 18 23.991 1.994 0.652 0.852 0.941 0.765 CB 1.387 18 residues pruned to eliminate duplicates Z: 16 24.429 2.023 0.575 0.872 1.000 0.733 CB 1.442 16 residues pruned to eliminate duplicates Z: 16 22.672 1.891 0.764 0.802 1.000 0.600 N 1.348 16 residues pruned to eliminate duplicates Z: 22 19.438 1.772 0.750 0.704 0.905 0.619 CB 1.255 22 residues pruned to eliminate duplicates Z: 16 27.117 2.034 0.682 0.888 1.000 0.867 CB 1.475 16 residues pruned to eliminate duplicates Z: 19 21.437 1.936 0.719 0.724 0.889 0.611 CB 1.396 19 residues pruned to eliminate duplicates Z: 16 17.807 1.958 0.601 0.823 0.933 0.533 CB 1.187 16 residues pruned to eliminate duplicates Z: 17 15.819 1.892 0.931 0.713 0.750 0.562 CB 1.190 17 residues pruned to eliminate duplicates Z: 11 9.354 1.761 0.715 0.571 0.800 0.300 CB 1.143 11 residues pruned to eliminate duplicates Z: 12 8.284 1.691 0.453 0.475 0.818 0.364 CB 1.274 9 residues pruned to eliminate duplicates Z: 11 13.451 1.743 0.745 0.716 0.900 0.600 N 1.278 11 residues pruned to eliminate duplicates Z: 8 11.128 1.636 1.237 0.765 0.857 0.429 N 1.059 7 residues pruned to eliminate duplicates Z: 7 7.883 1.652 1.599 0.744 0.833 0.500 N 0.723 7 residues pruned to eliminate duplicates Z: 9 9.676 1.670 0.856 0.757 0.875 0.250 N 1.003 9 residues pruned to eliminate duplicates Z: 13 8.402 1.822 0.793 0.454 0.667 0.333 CB 1.167 13 residues pruned to eliminate duplicates Z: 22 11.044 1.806 0.604 0.448 0.857 0.381 CB 1.024 22 residues pruned to eliminate duplicates Z: 15 7.636 1.709 0.672 0.449 0.714 0.357 CB 1.054 16 residues pruned to eliminate duplicates Z: 9 6.192 1.463 0.403 0.470 1.000 0.125 CB 1.100 Z: 10 10.192 1.734 0.237 0.840 1.000 0.889 CB 1.182 18 residues pruned to eliminate duplicates Z: 12 13.885 1.738 0.396 0.873 1.000 0.727 CB 1.257 12 residues pruned to eliminate duplicates Z: 14 10.630 1.600 0.328 0.873 1.000 0.615 CB 1.011 13 residues pruned to eliminate duplicates Z: 13 13.925 1.652 0.554 0.890 1.000 0.833 CB 1.127 13 residues pruned to eliminate duplicates Z: 13 12.173 1.658 0.377 0.886 1.000 0.917 CB 1.110 13 residues pruned to eliminate duplicates Z: 12 13.896 1.762 0.642 0.762 1.000 0.545 CB 1.147 12 residues pruned to eliminate duplicates Z: 12 11.425 1.718 0.460 0.710 0.909 0.818 N 1.249 12 residues pruned to eliminate duplicates Z: 18 14.539 1.763 0.771 0.643 1.000 0.588 CB 0.988 20 residues pruned to eliminate duplicates Z: 13 10.579 1.675 0.590 0.824 1.000 0.667 CB 0.866 13 residues pruned to eliminate duplicates Z: 14 12.437 1.784 0.579 0.679 0.923 0.692 CB 1.125 14 residues pruned to eliminate duplicates Z: 12 8.749 1.771 0.616 0.555 0.818 0.727 CB 1.067 12 residues pruned to eliminate duplicates Z: 7 10.132 1.745 0.436 0.710 1.000 0.667 CB 1.364 6 residues pruned to eliminate duplicates Z: 6 5.434 1.923 0.527 0.655 1.000 0.600 CB 0.717 16 residues pruned to eliminate duplicates Z: 10 10.732 1.953 0.443 0.662 1.000 0.667 CB 1.093 10 residues pruned to eliminate duplicates Z: 16 8.429 1.812 0.286 0.383 0.933 0.533 CB 1.133 16 residues pruned to eliminate duplicates Z: 15 10.965 1.820 0.493 0.496 1.000 0.571 CB 1.083 15 residues pruned to eliminate duplicates Z: 14 11.515 1.829 0.386 0.503 1.000 0.538 CB 1.256 14 residues pruned to eliminate duplicates Z: 15 11.909 1.818 0.489 0.538 1.000 0.571 CB 1.133 15 residues pruned to eliminate duplicates Z: 14 6.622 1.810 0.323 0.407 0.923 0.538 CB 0.916 14 residues pruned to eliminate duplicates Z: 15 9.204 1.703 0.465 0.611 1.000 0.643 CB 0.887 15 residues pruned to eliminate duplicates Z: 7 3.336 1.681 0.522 0.144 0.833 0.167 CB 0.992 7 residues pruned to eliminate duplicates Z: 7 4.380 1.909 0.311 0.114 1.000 0.167 CB 1.163 7 residues pruned to eliminate duplicates Z: 9 5.030 1.876 0.308 0.216 0.750 0.000 CB 1.350 9 residues pruned to eliminate duplicates Z: 8 4.685 1.821 0.439 0.254 0.714 0.143 CB 1.255 8 residues pruned to eliminate duplicates Z: 6 3.080 1.346 0.535 0.426 0.800 0.400 N 0.900 6 residues pruned to eliminate duplicates Z: 22 8.279 1.770 0.327 0.214 0.762 0.286 N 1.413 22 residues pruned to eliminate duplicates Z: 26 5.729 1.757 0.232 0.272 0.760 0.440 CB 0.903 23 residues pruned to eliminate duplicates Z: 13 14.307 1.806 0.607 0.624 0.917 0.583 CB 1.380 13 residues pruned to eliminate duplicates Z: 20 26.108 2.055 0.544 0.617 1.000 0.684 CB 1.690 38 residues pruned to eliminate duplicates Z: 12 27.901 2.254 0.599 0.907 1.000 1.000 CB 1.659 12 residues pruned to eliminate duplicates Z: 23 19.919 2.014 0.442 0.548 0.909 0.636 CB 1.535 23 residues pruned to eliminate duplicates Z: 20 24.912 2.061 0.487 0.617 1.000 0.579 CB 1.670 20 residues pruned to eliminate duplicates Z: 30 19.503 1.934 0.524 0.448 0.931 0.483 CB 1.393 29 residues pruned to eliminate duplicates Z: 12 26.441 2.115 0.683 0.918 1.000 0.818 N 1.580 15 residues pruned to eliminate duplicates Z: 11 24.785 2.143 0.742 0.870 0.900 0.800 CB 1.703 11 residues pruned to eliminate duplicates Z: 21 20.304 1.991 0.553 0.564 0.900 0.500 CB 1.533 21 residues pruned to eliminate duplicates Z: 20 24.129 2.057 0.524 0.635 0.895 0.579 CB 1.739 20 residues pruned to eliminate duplicates Z: 9 4.079 1.623 0.679 0.170 0.625 0.250 O 1.263 9 residues pruned to eliminate duplicates Z: 21 23.272 2.026 0.563 0.621 0.950 0.700 CB 1.544 21 residues pruned to eliminate duplicates Z: 13 21.846 2.102 0.299 0.872 1.000 0.750 N 1.684 13 residues pruned to eliminate duplicates Z: 7 6.548 1.619 0.454 0.594 0.833 0.500 N 1.245 6 residues pruned to eliminate duplicates Z: 7 3.954 1.456 0.381 0.588 0.667 0.333 N 1.107 7 residues pruned to eliminate duplicates Z: 8 5.074 1.475 0.349 0.713 0.857 0.429 N 0.927 8 residues pruned to eliminate duplicates Z: 8 7.383 1.697 0.198 0.584 0.857 0.143 O 1.477 8 residues pruned to eliminate duplicates Z: 7 8.508 1.620 0.770 0.563 0.833 0.500 CB 1.367 7 residues pruned to eliminate duplicates Z: 7 5.541 1.616 0.487 0.637 0.667 0.500 CB 1.242 7 residues pruned to eliminate duplicates Z: 8 8.284 1.682 0.470 0.601 0.857 0.571 CB 1.342 7 residues pruned to eliminate duplicates Z: 7 4.350 1.572 0.380 0.555 0.833 0.667 CB 0.931 Z: 6 4.550 1.330 0.793 0.262 1.000 0.200 CB 1.119 6 residues pruned to eliminate duplicates Z: 8 7.662 1.891 0.646 0.486 0.857 0.714 N 1.101 15 residues pruned to eliminate duplicates Z: 9 6.948 1.854 0.604 0.413 0.750 0.625 N 1.206 9 residues pruned to eliminate duplicates Z: 10 5.680 1.871 0.557 0.347 0.667 0.556 N 1.150 10 residues pruned to eliminate duplicates Z: 15 9.629 1.787 0.411 0.379 0.857 0.643 N 1.355 14 residues pruned to eliminate duplicates Z: 11 15.112 1.813 0.336 0.895 1.000 0.700 N 1.414 20 residues pruned to eliminate duplicates Z: 6 6.634 1.964 0.095 0.535 1.000 0.600 CB 1.333 6 residues pruned to eliminate duplicates Z: 8 8.651 1.860 0.360 0.677 0.857 0.714 CB 1.281 8 residues pruned to eliminate duplicates Z: 16 12.405 1.863 0.426 0.487 0.867 0.600 CB 1.409 16 residues pruned to eliminate duplicates Z: 13 14.293 1.928 0.146 0.891 1.000 0.917 CB 1.342 13 residues pruned to eliminate duplicates Z: 12 15.184 1.921 0.248 0.899 1.000 0.909 CB 1.364 12 residues pruned to eliminate duplicates Z: 13 9.777 1.682 0.275 0.694 0.917 0.750 CB 1.203 13 residues pruned to eliminate duplicates Z: 20 16.017 1.793 0.512 0.615 0.895 0.684 N 1.359 20 residues pruned to eliminate duplicates Z: 21 12.443 1.744 0.383 0.534 0.900 0.600 N 1.240 21 residues pruned to eliminate duplicates Z: 16 14.548 1.851 0.150 0.784 1.000 0.733 CB 1.374 16 residues pruned to eliminate duplicates Z: 8 2.898 1.656 0.086 0.466 0.714 0.571 CB 0.882 8 residues pruned to eliminate duplicates Z: 13 9.754 1.829 0.393 0.596 0.833 0.667 CB 1.210 13 residues pruned to eliminate duplicates Z: 12 9.745 1.790 0.491 0.494 0.909 0.364 CB 1.219 12 residues pruned to eliminate duplicates Z: 14 6.025 1.818 0.050 0.549 0.923 0.538 CB 0.904 14 residues pruned to eliminate duplicates Z: 14 8.699 1.823 0.433 0.535 0.846 0.538 CB 1.054 14 residues pruned to eliminate duplicates Z: 19 12.210 1.847 0.563 0.552 0.833 0.556 CB 1.137 19 residues pruned to eliminate duplicates Z: 19 11.901 1.855 0.607 0.495 0.722 0.500 CB 1.309 19 residues pruned to eliminate duplicates Z: 19 8.261 1.792 0.535 0.420 0.722 0.500 CB 1.065 15 residues pruned to eliminate duplicates Z: 7 4.335 1.809 0.512 0.459 0.667 0.333 CB 1.012 6 residues pruned to eliminate duplicates Z: 6 5.819 1.668 0.501 0.660 1.000 0.800 N 0.896 6 residues pruned to eliminate duplicates Z: 16 12.211 1.826 0.331 0.672 0.867 0.600 CB 1.276 16 residues pruned to eliminate duplicates Z: 9 5.496 1.844 0.865 0.295 0.500 0.250 N 1.421 9 residues pruned to eliminate duplicates Z: 16 11.344 1.852 0.542 0.522 0.800 0.400 CB 1.254 16 residues pruned to eliminate duplicates Z: 22 13.953 1.851 0.847 0.514 0.762 0.429 CB 1.153 22 residues pruned to eliminate duplicates Z: 18 16.302 1.865 0.456 0.661 0.882 0.529 CB 1.421 18 residues pruned to eliminate duplicates Z: 14 17.137 1.852 0.715 0.769 0.846 0.692 CB 1.393 14 residues pruned to eliminate duplicates Z: 10 17.485 1.992 0.385 0.915 1.000 0.889 CB 1.493 10 residues pruned to eliminate duplicates Z: 14 15.559 1.980 0.649 0.649 0.846 0.462 CB 1.360 16 residues pruned to eliminate duplicates Z: 15 11.742 1.878 0.762 0.741 0.786 0.429 CB 0.973 15 residues pruned to eliminate duplicates Z: 27 13.454 1.883 0.416 0.476 0.769 0.577 CB 1.318 25 residues pruned to eliminate duplicates Z: 16 19.425 1.880 0.769 0.774 0.933 0.867 CB 1.269 16 residues pruned to eliminate duplicates Z: 23 17.361 1.969 0.571 0.543 0.909 0.545 CB 1.262 25 residues pruned to eliminate duplicates Z: 17 14.179 1.881 0.565 0.675 0.875 0.438 CB 1.171 17 residues pruned to eliminate duplicates Z: 24 14.492 1.941 0.425 0.598 0.870 0.522 CB 1.144 24 residues pruned to eliminate duplicates Z: 25 14.671 1.909 0.416 0.568 0.917 0.583 CB 1.132 25 residues pruned to eliminate duplicates Z: 17 9.562 1.835 0.431 0.520 0.750 0.188 CB 1.191 17 residues pruned to eliminate duplicates Z: 18 10.463 1.834 0.523 0.496 0.882 0.588 CB 1.034 18 residues pruned to eliminate duplicates Z: 8 5.295 1.933 0.058 0.260 1.000 0.571 CB 1.287 8 residues pruned to eliminate duplicates Z: 8 13.108 2.000 0.669 0.492 1.000 0.857 CB 1.497 8 residues pruned to eliminate duplicates Z: 7 8.727 1.869 0.497 0.520 0.833 0.500 O 1.498 7 residues pruned to eliminate duplicates Z: 11 13.542 2.001 0.863 0.347 0.800 0.500 CB 1.695 11 residues pruned to eliminate duplicates Z: 12 6.924 1.869 0.427 0.210 0.818 0.273 N 1.348 12 residues pruned to eliminate duplicates Z: 10 9.194 1.955 0.512 0.363 0.889 0.444 CB 1.351 9 residues pruned to eliminate duplicates Z: 8 9.113 2.173 0.009 0.810 1.000 0.857 CB 1.199 8 residues pruned to eliminate duplicates Z: 10 5.028 2.050 0.191 0.624 0.667 0.444 CB 0.916 11 residues pruned to eliminate duplicates Z: 12 9.461 2.052 0.309 0.813 1.000 0.636 CB 0.809 11 residues pruned to eliminate duplicates Z: 12 11.369 2.014 0.578 0.804 0.909 0.818 CB 0.910 12 residues pruned to eliminate duplicates Z: 11 11.825 2.003 0.791 0.893 0.900 0.700 CB 0.831 11 residues pruned to eliminate duplicates Z: 12 10.692 2.008 0.812 0.800 0.909 0.455 CB 0.750 12 residues pruned to eliminate duplicates Z: 13 11.702 1.968 0.611 0.837 0.917 0.750 CB 0.869 11 residues pruned to eliminate duplicates Z: 14 13.337 1.935 0.727 0.830 1.000 0.692 CB 0.832 15 residues pruned to eliminate duplicates Z: 13 12.783 1.955 0.679 0.830 0.917 0.750 CB 0.922 13 residues pruned to eliminate duplicates Z: 6 2.796 1.917 0.699 0.733 0.800 0.600 CB 0.389 6 residues pruned to eliminate duplicates Z: 12 9.813 1.931 0.414 0.725 0.909 0.364 CB 0.972 12 residues pruned to eliminate duplicates Z: 20 16.104 1.838 0.615 0.513 0.842 0.526 N 1.459 19 residues pruned to eliminate duplicates Z: 16 15.016 1.532 0.897 0.616 0.933 0.533 CB 1.281 16 residues pruned to eliminate duplicates Z: 16 14.668 1.895 0.451 0.492 0.933 0.400 N 1.488 16 residues pruned to eliminate duplicates Z: 18 17.618 1.959 0.593 0.573 0.824 0.412 N 1.551 18 residues pruned to eliminate duplicates Z: 18 17.222 1.868 0.543 0.545 1.000 0.647 N 1.387 17 residues pruned to eliminate duplicates Z: 11 17.312 1.957 0.567 0.772 1.000 0.500 CB 1.403 11 residues pruned to eliminate duplicates Z: 23 13.768 1.840 0.602 0.421 0.818 0.545 CB 1.322 26 residues pruned to eliminate duplicates Z: 13 21.985 1.847 0.876 0.769 1.000 0.333 N 1.444 12 residues pruned to eliminate duplicates Z: 13 21.189 1.973 0.695 0.817 1.000 0.500 CB 1.388 14 residues pruned to eliminate duplicates Z: 15 16.226 1.776 0.443 0.872 1.000 0.786 CB 1.233 14 residues pruned to eliminate duplicates Z: 14 16.076 1.894 0.478 0.817 0.923 0.769 CB 1.310 14 residues pruned to eliminate duplicates Z: 12 22.224 2.012 0.612 0.844 1.000 0.909 CB 1.538 13 residues pruned to eliminate duplicates Z: 13 19.620 1.822 0.693 0.767 1.000 0.750 N 1.450 13 residues pruned to eliminate duplicates Z: 23 14.205 1.858 0.697 0.559 0.818 0.636 CB 1.109 23 residues pruned to eliminate duplicates Z: 21 14.721 1.870 0.560 0.590 0.850 0.700 CB 1.217 21 residues pruned to eliminate duplicates Z: 12 6.556 1.803 0.400 0.449 0.909 0.545 CB 0.908 13 residues pruned to eliminate duplicates Z: 7 2.028 1.507 0.584 0.083 0.500 0.333 N 1.189 Z: 15 10.798 1.741 0.380 0.786 0.929 0.571 CB 1.006 15 residues pruned to eliminate duplicates Z: 10 9.347 1.706 0.354 0.726 1.000 0.556 CB 1.100 10 residues pruned to eliminate duplicates Z: 15 13.261 1.929 0.642 0.565 0.786 0.500 CB 1.337 15 residues pruned to eliminate duplicates Z: 13 8.426 1.734 0.657 0.439 0.667 0.250 CB 1.353 13 residues pruned to eliminate duplicates Z: 10 5.633 1.766 0.489 0.581 0.667 0.556 CB 0.991 10 residues pruned to eliminate duplicates Z: 15 14.632 1.842 0.307 0.815 0.929 0.714 CB 1.330 15 residues pruned to eliminate duplicates Z: 13 7.791 1.765 0.290 0.617 0.833 0.583 CB 1.062 13 residues pruned to eliminate duplicates Z: 12 8.770 1.826 0.700 0.481 0.818 0.455 CB 1.061 12 residues pruned to eliminate duplicates Z: 13 11.290 1.906 0.321 0.679 0.833 0.500 N 1.318 13 residues pruned to eliminate duplicates Z: 16 10.295 1.805 0.662 0.629 0.667 0.333 CB 1.177 16 residues pruned to eliminate duplicates Z: 15 16.458 1.871 0.695 0.827 0.857 0.571 N 1.219 15 residues pruned to eliminate duplicates Z: 17 18.733 1.882 0.460 0.782 1.000 0.875 CB 1.330 17 residues pruned to eliminate duplicates Z: 18 13.595 1.810 0.427 0.700 0.882 0.647 N 1.206 18 residues pruned to eliminate duplicates Z: 16 15.349 1.910 0.589 0.665 0.800 0.667 N 1.401 16 residues pruned to eliminate duplicates Z: 15 14.621 1.809 0.513 0.858 0.857 0.643 N 1.227 15 residues pruned to eliminate duplicates Z: 7 4.167 1.634 0.314 0.699 0.667 0.167 N 0.991 7 residues pruned to eliminate duplicates Z: 14 8.980 1.818 0.434 0.562 0.769 0.538 CB 1.170 14 residues pruned to eliminate duplicates 439 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 8 D: 34 E: 6 F: 8 G: 14 H: 16 I: 18 J: 17 K: 8 L: 15 M: 8 N: 29 O: 20 P: 24 Q: 11 R: 9 S: 20 T: 18 U: 10 V: 40 W: 28 X: 13 Y: 25 Z: 21 CC for partial structure against native data = 29.13 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.697, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.804, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.817, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.830, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.835, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.834, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.833, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.831, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2820 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 526 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 22.785 1.997 0.755 0.871 1.000 0.875 CB 1.186 B: 18 16.782 1.884 0.457 0.896 1.000 0.882 CB 1.063 18 residues pruned to eliminate duplicates C: 9 3.085 1.704 0.888 0.199 0.625 0.375 CB 0.776 D: 16 21.723 1.931 0.462 0.909 1.000 0.933 O 1.411 E: 13 5.062 1.882 0.436 0.553 0.583 0.417 CB 0.881 F: 8 12.660 1.802 0.960 0.766 0.857 0.571 CB 1.249 G: 7 7.815 1.837 0.761 0.753 1.000 0.833 CB 0.787 H: 12 25.196 2.128 0.643 0.889 1.000 0.909 CB 1.564 I: 9 16.101 1.762 0.603 0.888 1.000 0.875 CA 1.451 8 residues pruned to eliminate duplicates J: 20 23.970 1.897 0.571 0.867 1.000 0.842 CB 1.349 K: 14 11.852 1.992 0.615 0.459 0.769 0.538 CB 1.384 L: 21 19.856 1.852 0.412 0.837 0.950 0.750 CB 1.337 20 residues pruned to eliminate duplicates M: 12 17.011 2.040 0.302 0.892 1.000 0.818 CB 1.387 N: 12 25.954 2.107 0.678 0.898 1.000 0.727 CB 1.584 12 residues pruned to eliminate duplicates O: 6 2.305 1.782 0.595 0.391 0.400 0.400 CB 1.017 P: 14 19.802 2.058 0.509 0.858 0.846 0.615 CB 1.540 15 residues pruned to eliminate duplicates Q: 9 9.105 1.717 0.575 0.444 0.875 0.375 O 1.441 R: 12 18.074 1.845 0.754 0.777 1.000 0.455 CB 1.319 S: 16 13.051 1.889 0.313 0.726 0.867 0.533 CB 1.279 T: 6 3.666 1.631 0.009 0.615 1.000 0.600 N 0.894 U: 13 15.338 1.847 0.333 0.855 0.917 0.833 CB 1.448 13 residues pruned to eliminate duplicates V: 19 19.146 1.883 0.589 0.822 1.000 0.833 CB 1.141 19 residues pruned to eliminate duplicates W: 11 15.934 2.115 0.746 0.563 1.000 0.700 CB 1.284 13 residues pruned to eliminate duplicates X: 11 11.475 1.898 0.267 0.780 1.000 0.800 CB 1.180 11 residues pruned to eliminate duplicates Y: 25 18.441 2.005 0.431 0.626 0.958 0.708 CB 1.216 Z: 9 9.216 1.661 0.650 0.661 1.000 0.625 CB 1.024 8 residues pruned to eliminate duplicates Z: 6 4.318 1.439 1.222 0.592 0.600 0.600 O 0.921 Z: 6 6.858 1.975 -0.012 0.818 1.000 0.800 CB 1.193 Z: 6 4.782 2.030 -0.057 0.513 1.000 0.800 CB 1.102 6 residues pruned to eliminate duplicates Z: 17 21.710 1.998 0.536 0.906 0.938 0.688 CB 1.342 16 residues pruned to eliminate duplicates Z: 7 8.911 1.896 0.578 0.783 1.000 0.833 CB 0.947 Z: 8 8.549 2.185 0.308 0.894 1.000 1.000 CB 0.811 Z: 7 6.667 1.810 0.520 0.545 0.833 0.833 N 1.137 Z: 9 13.718 1.733 0.756 0.547 1.000 0.750 CB 1.522 Z: 15 7.621 1.579 0.382 0.494 0.857 0.571 CB 1.096 9 residues pruned to eliminate duplicates Z: 9 5.184 1.801 0.047 0.791 1.000 0.875 CB 0.753 9 residues pruned to eliminate duplicates Z: 20 19.100 1.896 0.318 0.835 1.000 0.789 CB 1.313 20 residues pruned to eliminate duplicates Z: 8 17.412 1.858 0.828 0.914 1.000 1.000 CB 1.370 8 residues pruned to eliminate duplicates Z: 12 20.399 2.119 0.592 0.919 1.000 0.909 CB 1.284 12 residues pruned to eliminate duplicates Z: 12 21.734 2.096 0.763 0.879 1.000 0.636 CB 1.286 12 residues pruned to eliminate duplicates Z: 19 18.300 1.921 0.312 0.849 0.944 0.889 CB 1.343 18 residues pruned to eliminate duplicates Z: 16 22.245 1.884 0.608 0.898 1.000 0.800 CB 1.356 26 residues pruned to eliminate duplicates Z: 15 8.952 1.970 0.359 0.411 0.714 0.571 CB 1.374 Z: 7 6.873 1.471 0.585 0.674 0.833 0.667 O 1.230 Z: 19 12.574 1.686 0.512 0.533 0.944 0.500 CB 1.191 22 residues pruned to eliminate duplicates Z: 12 14.162 1.882 0.686 0.557 0.909 0.727 CB 1.400 Z: 8 10.982 1.908 0.339 0.908 1.000 1.000 CB 1.154 7 residues pruned to eliminate duplicates Z: 11 9.983 1.886 0.547 0.418 0.900 0.600 CB 1.310 Z: 6 3.128 1.948 0.093 0.795 1.000 1.000 CB 0.507 6 residues pruned to eliminate duplicates Z: 14 9.415 1.841 0.593 0.548 0.769 0.615 CB 1.105 14 residues pruned to eliminate duplicates Z: 8 11.158 1.925 0.522 0.845 1.000 1.000 CB 1.071 8 residues pruned to eliminate duplicates Z: 6 3.619 1.715 0.523 0.294 0.600 0.400 CB 1.302 Z: 7 4.451 1.768 0.260 0.674 0.667 0.500 CB 1.042 Z: 9 7.066 1.664 0.274 0.644 0.875 0.625 CB 1.177 Z: 22 19.405 1.984 0.481 0.699 1.000 0.667 CB 1.202 17 residues pruned to eliminate duplicates Z: 6 4.647 1.359 0.524 0.760 0.800 0.600 N 0.996 Z: 7 5.667 1.699 0.472 0.767 0.833 0.833 CB 0.876 Z: 6 2.337 1.408 0.296 0.537 1.000 0.800 CB 0.553 Z: 6 12.848 1.763 1.142 0.845 1.000 0.600 N 1.131 Z: 10 12.481 1.740 0.662 0.843 0.889 0.778 CB 1.205 10 residues pruned to eliminate duplicates Z: 12 10.864 1.781 0.303 0.893 1.000 0.909 CB 1.013 Z: 9 6.747 1.784 0.547 0.906 1.000 0.750 CB 0.615 Z: 10 11.959 1.832 0.582 0.577 0.889 0.778 CB 1.436 10 residues pruned to eliminate duplicates Z: 11 5.950 1.818 0.499 0.519 0.900 0.500 CB 0.753 11 residues pruned to eliminate duplicates Z: 10 10.867 1.745 0.526 0.824 0.889 0.444 CB 1.156 Z: 13 20.626 1.889 0.758 0.893 1.000 0.917 CB 1.287 12 residues pruned to eliminate duplicates Z: 18 16.680 1.763 0.504 0.862 1.000 0.765 CB 1.120 6 residues pruned to eliminate duplicates 6 1.585 1.399 -0.287 0.297 1.000 0.400 CB 0.891 ? Z: 13 24.997 2.181 0.758 0.886 0.833 0.833 N 1.630 13 residues pruned to eliminate duplicates Z: 11 13.899 1.881 0.572 0.922 1.000 0.700 CB 1.045 Z: 10 2.596 1.920 0.342 0.212 0.556 0.333 CB 0.849 5 residues pruned to eliminate duplicates Z: 8 7.906 1.713 0.543 0.456 0.857 0.429 CB 1.379 Z: 8 6.059 1.726 0.830 0.599 0.714 0.714 CB 0.924 Z: 13 16.956 1.723 0.537 0.919 1.000 0.917 CB 1.303 6 residues pruned to eliminate duplicates Z: 14 3.845 1.652 0.302 0.301 0.615 0.308 CB 1.006 Z: 17 8.477 1.770 0.548 0.827 1.000 0.875 CB 0.583 17 residues pruned to eliminate duplicates Z: 19 7.081 1.799 0.365 0.357 0.611 0.444 CB 1.298 Z: 18 19.791 1.803 0.668 0.905 1.000 0.706 CB 1.136 17 residues pruned to eliminate duplicates Z: 14 11.156 1.883 0.465 0.851 0.923 0.769 CB 0.899 14 residues pruned to eliminate duplicates Z: 14 19.422 1.854 0.754 0.871 0.923 0.923 CB 1.310 12 residues pruned to eliminate duplicates Z: 18 18.800 1.726 0.363 0.857 1.000 0.706 CB 1.429 18 residues pruned to eliminate duplicates Z: 9 4.371 1.540 0.499 0.328 0.750 0.250 O 1.078 26 residues pruned to eliminate duplicates Z: 16 21.892 1.999 0.439 0.884 1.000 0.867 CB 1.420 21 residues pruned to eliminate duplicates Z: 20 17.190 1.543 0.853 0.777 0.947 0.632 CB 1.140 13 residues pruned to eliminate duplicates Z: 8 4.357 1.566 0.108 0.603 0.857 0.714 N 1.004 8 1.669 1.538 -0.099 0.298 0.857 0.429 CB 0.665 ? Z: 18 11.866 1.803 0.565 0.501 0.941 0.529 CB 1.083 18 residues pruned to eliminate duplicates Z: 10 9.803 1.800 0.856 0.777 0.889 0.222 CB 0.862 10 residues pruned to eliminate duplicates Z: 12 12.713 1.806 0.603 0.806 0.818 0.455 CB 1.239 6 residues pruned to eliminate duplicates Z: 11 9.670 1.849 0.105 0.728 1.000 0.900 CB 1.219 11 residues pruned to eliminate duplicates Z: 6 6.038 1.582 0.672 0.573 0.800 0.600 CB 1.190 Z: 12 8.563 1.722 0.800 0.575 0.636 0.364 N 1.218 7 residues pruned to eliminate duplicates Z: 8 13.502 1.852 0.416 0.878 1.000 0.857 CB 1.412 Z: 9 8.163 1.816 0.230 0.870 0.875 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 8 6.793 1.756 0.572 0.852 1.000 0.857 CB 0.688 Z: 14 16.276 1.858 0.692 0.892 1.000 1.000 CB 1.031 14 residues pruned to eliminate duplicates Z: 6 3.459 1.667 0.558 0.420 0.600 0.600 CB 1.078 Z: 16 8.917 1.880 0.147 0.440 0.867 0.533 CB 1.311 16 residues pruned to eliminate duplicates Z: 17 20.349 1.975 0.304 0.895 1.000 0.812 CB 1.417 17 residues pruned to eliminate duplicates Z: 18 22.308 1.924 0.760 0.907 1.000 0.765 CB 1.136 19 residues pruned to eliminate duplicates Z: 6 2.622 1.370 0.623 0.478 0.800 0.400 CB 0.674 Z: 8 7.908 1.594 0.588 0.584 0.857 0.714 O 1.271 7 residues pruned to eliminate duplicates Z: 16 24.582 1.934 0.646 0.908 1.000 0.800 CB 1.416 16 residues pruned to eliminate duplicates Z: 10 10.076 1.652 0.338 0.809 1.000 0.778 N 1.161 10 residues pruned to eliminate duplicates Z: 11 3.558 1.637 0.332 0.242 0.800 0.400 CB 0.869 Z: 17 21.662 2.031 0.427 0.911 1.000 0.875 CB 1.324 17 residues pruned to eliminate duplicates Z: 7 4.718 1.973 0.313 0.514 0.833 0.667 CB 0.880 7 residues pruned to eliminate duplicates Z: 11 6.481 1.845 0.766 0.781 0.900 0.700 CB 0.545 10 residues pruned to eliminate duplicates Z: 10 3.800 1.758 -0.040 0.304 0.778 0.444 CB 1.201 6 residues pruned to eliminate duplicates Z: 8 12.234 1.964 0.970 0.512 0.857 0.714 CB 1.377 Z: 18 13.971 1.777 0.273 0.935 0.941 0.941 CB 1.108 18 residues pruned to eliminate duplicates Z: 10 16.380 1.755 0.700 0.911 1.000 0.889 CB 1.297 10 residues pruned to eliminate duplicates Z: 18 16.062 1.871 0.500 0.803 1.000 0.765 CB 1.065 18 residues pruned to eliminate duplicates Z: 27 10.507 1.836 0.401 0.413 0.808 0.577 CB 1.086 14 residues pruned to eliminate duplicates Z: 6 4.118 1.589 0.566 0.409 0.800 0.400 N 1.018 Z: 6 3.676 1.445 0.231 0.481 0.800 0.600 CB 1.178 Z: 14 16.749 1.893 0.175 0.913 1.000 0.923 CB 1.478 14 residues pruned to eliminate duplicates Z: 8 4.411 1.679 0.343 0.252 0.857 0.714 CB 1.148 Z: 7 4.939 1.418 0.167 0.707 1.000 0.833 N 1.009 7 residues pruned to eliminate duplicates Z: 9 12.391 1.627 0.660 0.840 1.000 0.750 CB 1.210 7 residues pruned to eliminate duplicates Z: 7 5.057 1.647 0.628 0.389 0.667 0.333 CB 1.299 7 residues pruned to eliminate duplicates Z: 8 7.933 1.569 0.627 0.794 0.857 0.714 N 1.059 8 residues pruned to eliminate duplicates Z: 7 11.553 1.891 0.364 0.845 1.000 1.000 CB 1.360 7 residues pruned to eliminate duplicates Z: 15 21.241 1.916 0.549 0.918 1.000 0.786 CB 1.349 15 residues pruned to eliminate duplicates Z: 13 9.786 1.717 0.169 0.918 1.000 1.000 CB 0.992 12 residues pruned to eliminate duplicates Z: 13 13.922 1.842 0.314 0.910 1.000 0.750 CB 1.178 13 residues pruned to eliminate duplicates Z: 9 5.697 1.670 0.563 0.829 0.875 0.750 CB 0.664 9 residues pruned to eliminate duplicates Z: 10 8.975 1.773 -0.019 0.823 1.000 0.667 O 1.300 10 residues pruned to eliminate duplicates Z: 6 7.587 1.441 0.806 0.830 1.000 0.600 CB 0.981 Z: 14 10.144 1.827 0.619 0.654 0.846 0.385 CB 0.974 14 residues pruned to eliminate duplicates Z: 15 16.124 1.913 0.938 0.790 0.857 0.643 CB 1.052 15 residues pruned to eliminate duplicates Z: 10 7.526 1.935 0.283 0.855 1.000 0.889 CB 0.746 8 residues pruned to eliminate duplicates Z: 13 21.070 1.985 0.737 0.890 1.000 0.750 CB 1.269 13 residues pruned to eliminate duplicates Z: 15 11.305 1.718 0.230 0.865 0.786 0.714 CB 1.332 14 residues pruned to eliminate duplicates Z: 11 8.684 2.063 0.392 0.871 1.000 0.900 CB 0.698 11 residues pruned to eliminate duplicates Z: 16 19.954 1.885 0.429 0.901 1.000 0.933 CB 1.364 16 residues pruned to eliminate duplicates Z: 10 13.986 1.765 0.488 0.835 0.889 0.778 N 1.495 10 residues pruned to eliminate duplicates Z: 17 12.126 1.764 0.368 0.629 0.875 0.812 CB 1.272 18 residues pruned to eliminate duplicates Z: 9 8.142 1.792 0.091 0.874 1.000 1.000 CB 1.071 9 residues pruned to eliminate duplicates Z: 14 11.873 1.799 0.158 0.919 0.923 0.846 CB 1.207 14 residues pruned to eliminate duplicates Z: 25 20.279 2.000 0.431 0.665 1.000 0.833 CB 1.241 15 residues pruned to eliminate duplicates Z: 6 7.156 1.883 0.194 0.871 1.000 1.000 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 13.913 2.001 0.479 0.680 1.000 0.833 CB 1.626 7 residues pruned to eliminate duplicates Z: 8 6.941 1.922 0.592 0.839 1.000 1.000 CB 0.640 8 residues pruned to eliminate duplicates Z: 8 6.043 1.715 0.414 0.587 0.714 0.571 O 1.212 Z: 17 17.586 1.924 0.389 0.820 1.000 0.875 CB 1.246 16 residues pruned to eliminate duplicates Z: 9 8.090 1.653 0.776 0.771 0.750 0.500 N 1.022 9 residues pruned to eliminate duplicates Z: 15 13.033 1.970 0.644 0.486 0.786 0.571 CB 1.389 15 residues pruned to eliminate duplicates Z: 9 12.087 1.683 0.512 0.856 1.000 0.750 CB 1.238 8 residues pruned to eliminate duplicates Z: 13 4.724 1.562 0.512 0.297 0.667 0.417 CB 1.087 10 residues pruned to eliminate duplicates Z: 6 6.267 1.667 0.686 0.640 1.000 0.600 CB 0.874 Z: 12 8.531 1.994 0.366 0.365 0.909 0.545 CB 1.202 15 residues pruned to eliminate duplicates Z: 16 21.606 1.909 0.665 0.902 0.933 0.867 CB 1.341 16 residues pruned to eliminate duplicates Z: 14 8.103 1.610 0.352 0.878 1.000 0.923 CB 0.750 Z: 16 18.327 1.938 0.570 0.885 1.000 0.800 CB 1.122 16 residues pruned to eliminate duplicates Z: 10 3.260 1.919 0.333 0.354 0.667 0.667 CB 0.746 10 residues pruned to eliminate duplicates Z: 7 7.387 1.787 0.468 0.839 1.000 1.000 CB 0.859 Z: 6 9.467 1.977 0.413 0.744 1.000 0.800 CB 1.218 6 residues pruned to eliminate duplicates Z: 6 7.620 1.730 0.310 0.623 1.000 0.800 N 1.339 Z: 9 7.723 1.781 0.658 0.379 0.875 0.375 CB 1.202 Z: 15 19.099 2.030 0.734 0.906 0.929 0.714 CB 1.111 15 residues pruned to eliminate duplicates Z: 10 11.608 1.592 0.725 0.782 1.000 0.778 CB 1.099 10 residues pruned to eliminate duplicates Z: 16 11.908 1.531 0.607 0.870 0.933 0.600 CB 0.977 16 residues pruned to eliminate duplicates Z: 14 18.285 1.867 0.687 0.915 1.000 0.769 CB 1.137 14 residues pruned to eliminate duplicates Z: 10 5.681 1.735 0.220 0.350 0.889 0.556 CB 1.184 Z: 7 4.705 1.536 0.295 0.668 0.667 0.500 O 1.240 7 residues pruned to eliminate duplicates Z: 6 5.205 1.779 0.106 0.838 0.800 0.800 CB 1.105 6 residues pruned to eliminate duplicates Z: 8 7.781 1.774 -0.012 0.885 0.857 0.857 CA 1.414 8 residues pruned to eliminate duplicates Z: 6 9.278 1.891 0.408 0.836 1.000 0.400 CB 1.166 17 residues pruned to eliminate duplicates Z: 16 11.205 1.828 0.395 0.724 0.800 0.533 CB 1.159 16 residues pruned to eliminate duplicates Z: 20 9.698 1.759 0.401 0.339 0.842 0.368 CB 1.277 14 residues pruned to eliminate duplicates Z: 12 13.854 1.780 0.596 0.856 0.909 0.818 CB 1.193 12 residues pruned to eliminate duplicates Z: 6 2.597 1.515 0.357 0.292 0.600 0.400 CB 1.188 6 1.957 1.345 0.216 0.290 0.800 0.400 CB 0.847 ? Z: 6 9.085 1.631 0.857 0.753 1.000 0.400 CB 1.071 5 residues pruned to eliminate duplicates Z: 10 10.897 1.823 0.596 0.866 1.000 0.778 CB 0.914 10 residues pruned to eliminate duplicates Z: 19 15.179 1.659 0.479 0.876 1.000 0.611 CB 1.060 19 residues pruned to eliminate duplicates Z: 7 5.200 1.612 0.870 0.447 0.667 0.500 N 1.116 7 residues pruned to eliminate duplicates Z: 14 5.120 1.638 0.576 0.295 0.769 0.308 CB 0.899 14 residues pruned to eliminate duplicates Z: 11 4.313 1.508 0.582 0.560 0.800 0.700 CB 0.674 Z: 10 16.218 1.699 0.845 0.862 1.000 0.889 CB 1.266 10 residues pruned to eliminate duplicates Z: 14 14.448 1.721 0.494 0.876 1.000 0.769 CB 1.132 14 residues pruned to eliminate duplicates Z: 7 6.074 1.424 0.177 0.714 1.000 0.667 N 1.220 Z: 9 4.610 1.765 0.855 0.483 0.625 0.375 CB 0.810 9 residues pruned to eliminate duplicates Z: 18 6.515 1.740 0.530 0.532 0.824 0.588 CB 0.699 14 residues pruned to eliminate duplicates Z: 11 10.201 1.668 0.573 0.436 1.000 0.700 CB 1.314 10 residues pruned to eliminate duplicates Z: 11 5.030 1.872 0.301 0.390 0.700 0.500 CB 1.048 12 residues pruned to eliminate duplicates Z: 14 9.152 1.595 0.482 0.813 0.846 0.846 CB 0.966 14 residues pruned to eliminate duplicates Z: 12 11.127 1.575 0.632 0.793 0.909 0.727 CB 1.111 12 residues pruned to eliminate duplicates 7 0.826 1.475 -0.063 0.262 0.500 0.333 CB 0.640 ? Z: 7 4.575 1.840 0.408 0.744 1.000 0.833 CB 0.579 Z: 8 3.855 1.427 0.400 0.400 0.714 0.571 C 1.134 7 residues pruned to eliminate duplicates Z: 9 7.042 1.678 0.656 0.683 0.875 0.625 CB 0.865 9 residues pruned to eliminate duplicates Z: 10 6.077 1.654 0.495 0.443 0.667 0.556 CB 1.303 10 residues pruned to eliminate duplicates Z: 9 5.010 1.747 0.480 0.399 0.750 0.375 CB 1.016 9 residues pruned to eliminate duplicates Z: 10 9.201 1.734 0.313 0.790 0.889 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 6 2.583 1.594 0.396 0.296 0.600 0.400 CB 1.088 Z: 10 4.419 1.674 0.082 0.371 0.889 0.444 CB 1.050 Z: 14 17.567 1.782 0.592 0.804 1.000 0.692 CB 1.317 14 residues pruned to eliminate duplicates Z: 12 9.560 1.713 0.703 0.489 1.000 0.455 CB 0.999 13 residues pruned to eliminate duplicates Z: 9 6.695 1.866 0.828 0.382 0.500 0.500 CB 1.572 10 residues pruned to eliminate duplicates Z: 6 3.632 1.696 0.497 0.467 0.800 0.600 O 0.827 5 residues pruned to eliminate duplicates Z: 9 6.077 1.591 0.463 0.389 0.875 0.500 N 1.187 Z: 8 12.258 1.785 0.859 0.859 1.000 0.857 CB 1.028 6 1.705 1.476 -0.001 0.139 0.800 0.200 CB 1.011 ? Z: 13 12.861 1.863 0.507 0.871 0.917 0.667 CB 1.052 13 residues pruned to eliminate duplicates Z: 20 22.907 2.020 0.499 0.641 0.947 0.789 CB 1.605 11 residues pruned to eliminate duplicates Z: 7 2.944 1.491 0.595 0.279 0.500 0.333 CB 1.297 Z: 9 4.935 1.842 0.196 0.880 1.000 1.000 CB 0.574 Z: 8 5.278 1.711 0.650 0.338 0.714 0.429 N 1.181 Z: 7 2.755 1.252 0.005 0.776 1.000 0.667 CB 0.701 Z: 8 4.235 1.697 0.484 0.780 0.857 0.857 CB 0.579 8 residues pruned to eliminate duplicates Z: 12 2.719 1.495 0.103 0.329 0.818 0.273 N 0.732 Z: 9 2.857 1.344 0.203 0.392 1.000 0.500 CB 0.700 Z: 6 5.404 1.617 0.565 0.801 1.000 0.800 CB 0.734 Z: 8 10.337 1.733 0.868 0.778 0.857 0.714 CB 1.102 8 residues pruned to eliminate duplicates Z: 7 8.567 1.940 0.389 0.730 1.000 0.500 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 5.118 1.799 0.307 0.379 0.750 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 11 6.252 1.741 0.165 0.341 0.900 0.400 CB 1.288 11 residues pruned to eliminate duplicates Z: 21 12.598 1.623 0.425 0.578 0.900 0.650 N 1.255 34 residues pruned to eliminate duplicates Z: 6 3.603 1.372 0.300 0.393 1.000 0.400 CB 1.011 Z: 6 4.570 1.564 0.350 0.712 0.800 0.600 N 0.999 6 residues pruned to eliminate duplicates Z: 10 5.198 1.501 0.296 0.462 0.889 0.333 CB 1.042 Z: 6 5.567 1.885 0.705 0.490 0.800 0.800 CB 0.978 6 residues pruned to eliminate duplicates Z: 17 14.288 1.716 0.744 0.601 0.875 0.500 CB 1.239 17 residues pruned to eliminate duplicates Z: 26 14.644 1.851 0.516 0.566 0.800 0.480 CB 1.224 26 residues pruned to eliminate duplicates Z: 10 6.661 1.625 0.482 0.615 0.889 0.556 N 0.930 10 residues pruned to eliminate duplicates Z: 22 12.755 1.757 0.638 0.374 0.762 0.429 N 1.452 19 residues pruned to eliminate duplicates Z: 10 4.648 1.559 0.379 0.486 0.889 0.444 CB 0.823 10 residues pruned to eliminate duplicates Z: 9 10.309 1.593 0.895 0.604 1.000 0.750 CB 1.094 Z: 7 2.487 1.397 0.429 0.440 0.833 0.667 CB 0.649 Z: 6 2.213 1.378 0.711 0.292 0.600 0.400 N 0.883 Z: 7 9.308 2.058 0.494 0.825 1.000 0.667 CB 0.933 7 residues pruned to eliminate duplicates Z: 12 4.988 1.602 0.543 0.262 0.727 0.273 CB 1.098 12 residues pruned to eliminate duplicates Z: 14 7.949 1.745 0.607 0.276 0.846 0.538 CB 1.196 14 residues pruned to eliminate duplicates Z: 17 7.863 1.602 0.311 0.801 0.875 0.688 CB 0.822 17 residues pruned to eliminate duplicates Z: 6 2.981 1.525 0.492 0.359 0.800 0.400 N 0.852 6 residues pruned to eliminate duplicates Z: 9 2.271 1.584 0.158 0.107 0.625 0.500 CB 1.153 Z: 20 20.394 1.881 0.639 0.753 0.895 0.737 CB 1.354 20 residues pruned to eliminate duplicates Z: 16 12.703 1.892 0.584 0.446 0.867 0.533 CB 1.335 19 residues pruned to eliminate duplicates Z: 11 2.015 1.517 0.766 0.082 0.700 0.200 CB 0.584 Z: 7 2.171 1.560 0.429 0.241 0.667 0.333 CB 0.804 Z: 8 5.952 1.516 0.241 0.593 0.857 0.714 CB 1.276 9 residues pruned to eliminate duplicates Z: 12 9.299 1.728 0.756 0.625 0.818 0.273 CB 1.004 12 residues pruned to eliminate duplicates Z: 10 16.046 1.815 0.807 0.704 0.889 0.778 CB 1.523 10 residues pruned to eliminate duplicates Z: 6 2.356 1.312 0.228 0.424 0.800 0.600 CB 0.885 Z: 7 6.788 1.558 0.492 0.762 1.000 0.667 CB 0.944 Z: 22 10.662 1.711 0.402 0.467 0.857 0.381 CB 1.169 22 residues pruned to eliminate duplicates Z: 7 2.279 1.518 0.199 0.243 0.667 0.333 N 1.032 Z: 7 4.567 1.667 0.862 0.342 0.667 0.500 CB 1.070 Z: 12 20.202 2.048 0.908 0.856 0.909 0.727 CB 1.265 12 residues pruned to eliminate duplicates Z: 17 9.841 1.781 0.659 0.382 0.750 0.312 N 1.259 14 residues pruned to eliminate duplicates Z: 6 6.734 1.828 0.936 0.535 0.800 0.600 CB 1.029 Z: 11 5.467 1.391 0.627 0.487 0.700 0.500 N 1.106 10 residues pruned to eliminate duplicates Z: 14 8.511 1.940 0.093 0.439 0.769 0.385 CB 1.541 14 residues pruned to eliminate duplicates Z: 6 4.030 1.342 0.069 0.808 1.000 1.000 CA 0.960 6 residues pruned to eliminate duplicates Z: 21 9.058 1.761 0.525 0.372 0.800 0.550 CB 1.081 21 residues pruned to eliminate duplicates Z: 16 8.592 1.662 0.354 0.366 0.867 0.400 CB 1.313 16 residues pruned to eliminate duplicates Z: 7 4.117 1.606 0.747 0.435 0.833 0.500 CB 0.768 Z: 7 4.966 1.543 0.662 0.417 0.833 0.500 CB 1.034 Z: 8 5.045 1.668 0.549 0.396 0.714 0.429 N 1.154 8 residues pruned to eliminate duplicates Z: 8 2.052 1.923 0.333 0.841 1.000 0.857 CB 0.226 4 residues pruned to eliminate duplicates Z: 15 6.651 1.767 0.504 0.351 0.714 0.429 CB 1.100 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 5.569 1.966 0.256 0.241 0.778 0.556 CB 1.304 10 residues pruned to eliminate duplicates Z: 10 5.320 1.953 0.165 0.279 0.778 0.556 CB 1.287 Z: 8 4.699 1.598 0.511 0.327 0.857 0.429 N 1.039 Z: 8 2.901 1.361 0.741 0.492 0.571 0.429 N 0.816 Z: 7 3.392 1.290 0.801 0.326 0.833 0.333 CB 0.866 7 residues pruned to eliminate duplicates Z: 12 3.980 1.640 0.398 0.439 0.636 0.455 CB 0.876 5 residues pruned to eliminate duplicates Z: 18 17.651 1.855 0.311 0.857 1.000 0.765 O 1.296 18 residues pruned to eliminate duplicates Z: 16 21.053 2.086 0.292 0.901 1.000 0.867 CB 1.440 16 residues pruned to eliminate duplicates Z: 11 13.500 2.084 0.298 0.710 0.900 0.900 CB 1.449 11 residues pruned to eliminate duplicates Z: 11 12.284 2.010 0.332 0.834 0.900 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 17 21.995 1.887 0.481 0.905 1.000 0.688 CB 1.400 16 residues pruned to eliminate duplicates Z: 16 25.401 2.051 0.619 0.903 1.000 0.800 CB 1.408 18 residues pruned to eliminate duplicates Z: 17 23.472 1.997 0.687 0.863 1.000 0.750 CB 1.278 17 residues pruned to eliminate duplicates Z: 16 21.982 2.029 0.576 0.841 1.000 0.667 CB 1.323 16 residues pruned to eliminate duplicates Z: 16 25.171 2.037 0.728 0.880 1.000 0.667 CB 1.338 15 residues pruned to eliminate duplicates Z: 16 24.881 1.970 0.840 0.894 1.000 0.800 CB 1.272 16 residues pruned to eliminate duplicates Z: 17 24.635 2.022 0.745 0.818 1.000 0.562 CB 1.324 17 residues pruned to eliminate duplicates Z: 16 25.459 2.026 0.668 0.904 1.000 0.933 CB 1.386 16 residues pruned to eliminate duplicates Z: 16 20.214 1.902 0.705 0.848 0.933 0.533 CB 1.280 16 residues pruned to eliminate duplicates Z: 14 17.144 2.017 0.471 0.733 0.846 0.538 CB 1.536 14 residues pruned to eliminate duplicates Z: 7 3.906 1.710 0.989 0.617 0.667 0.333 N 0.629 Z: 17 18.083 1.886 0.878 0.834 0.938 0.562 CB 1.021 24 residues pruned to eliminate duplicates Z: 17 20.990 1.928 0.890 0.842 0.938 0.750 CB 1.145 17 residues pruned to eliminate duplicates 6 0.867 1.688 0.217 0.473 0.800 0.600 CB 0.242 ? Z: 29 17.282 1.907 0.744 0.558 0.857 0.357 CB 1.083 29 residues pruned to eliminate duplicates Z: 10 9.010 1.856 0.416 0.626 1.000 0.667 CB 1.015 10 residues pruned to eliminate duplicates Z: 14 8.829 1.389 0.527 0.679 1.000 0.385 N 0.980 12 residues pruned to eliminate duplicates Z: 12 3.744 1.262 0.311 0.555 0.818 0.545 CB 0.790 12 residues pruned to eliminate duplicates Z: 9 5.178 1.791 0.411 0.489 0.875 0.750 CB 0.837 9 residues pruned to eliminate duplicates Z: 10 4.171 1.809 0.283 0.364 0.778 0.444 CB 0.891 10 residues pruned to eliminate duplicates Z: 26 13.386 1.814 0.578 0.484 0.840 0.520 CB 1.131 26 residues pruned to eliminate duplicates Z: 14 8.089 1.882 0.280 0.529 1.000 0.462 CB 0.906 14 residues pruned to eliminate duplicates Z: 8 9.230 1.936 0.427 0.531 1.000 0.571 CB 1.224 8 residues pruned to eliminate duplicates Z: 20 14.102 1.810 0.636 0.551 0.947 0.632 CB 1.097 28 residues pruned to eliminate duplicates Z: 11 14.350 1.550 0.740 0.851 1.000 0.800 O 1.246 10 residues pruned to eliminate duplicates Z: 8 4.385 1.182 0.746 0.532 1.000 0.857 CA 0.778 4 residues pruned to eliminate duplicates Z: 7 8.024 1.603 0.544 0.540 1.000 0.833 CB 1.273 9 residues pruned to eliminate duplicates Z: 8 5.878 1.599 0.479 0.534 0.857 0.286 O 1.060 8 residues pruned to eliminate duplicates Z: 14 5.106 1.554 0.571 0.288 0.692 0.308 N 1.063 12 residues pruned to eliminate duplicates Z: 10 8.145 1.831 0.553 0.613 0.889 0.444 CB 0.965 15 residues pruned to eliminate duplicates Z: 9 11.263 1.746 0.805 0.757 0.875 0.625 CB 1.148 8 residues pruned to eliminate duplicates Z: 9 11.284 1.730 0.687 0.782 0.875 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 8 13.130 1.902 0.570 0.863 1.000 1.000 CB 1.220 8 residues pruned to eliminate duplicates Z: 14 9.298 1.966 0.592 0.585 1.000 0.538 CB 0.760 15 residues pruned to eliminate duplicates Z: 9 12.307 1.767 0.835 0.804 0.875 0.750 N 1.176 9 residues pruned to eliminate duplicates Z: 11 9.153 1.703 0.504 0.597 0.900 0.600 CB 1.145 11 residues pruned to eliminate duplicates Z: 14 10.535 1.908 0.887 0.414 0.769 0.692 CB 1.154 14 residues pruned to eliminate duplicates Z: 13 14.284 1.995 0.673 0.464 0.917 0.417 CB 1.399 13 residues pruned to eliminate duplicates Z: 15 10.068 1.946 0.282 0.430 0.857 0.571 CB 1.354 15 residues pruned to eliminate duplicates Z: 17 12.561 1.918 0.699 0.376 0.812 0.500 CB 1.355 17 residues pruned to eliminate duplicates Z: 14 11.885 1.923 0.761 0.504 0.846 0.538 CB 1.145 13 residues pruned to eliminate duplicates Z: 8 11.502 1.901 0.783 0.565 1.000 0.571 CB 1.204 9 residues pruned to eliminate duplicates Z: 6 6.218 1.630 0.555 0.424 1.000 0.600 CB 1.187 8 residues pruned to eliminate duplicates Z: 18 21.665 1.913 0.595 0.847 1.000 0.765 CB 1.278 18 residues pruned to eliminate duplicates Z: 18 25.147 1.911 0.693 0.877 1.000 0.647 CB 1.369 18 residues pruned to eliminate duplicates Z: 15 14.965 1.866 0.448 0.585 1.000 0.786 CB 1.365 15 residues pruned to eliminate duplicates Z: 15 21.173 2.097 0.441 0.916 1.000 0.857 CB 1.323 15 residues pruned to eliminate duplicates Z: 17 15.515 2.003 0.351 0.841 0.938 0.812 CB 1.141 18 residues pruned to eliminate duplicates Z: 17 18.763 1.968 0.586 0.860 1.000 0.938 CB 1.105 17 residues pruned to eliminate duplicates Z: 17 14.738 1.994 0.464 0.724 0.812 0.625 CB 1.269 17 residues pruned to eliminate duplicates Z: 16 21.061 2.065 0.734 0.864 1.000 0.867 CB 1.113 16 residues pruned to eliminate duplicates Z: 16 19.195 2.069 0.660 0.844 1.000 0.800 CB 1.074 16 residues pruned to eliminate duplicates Z: 13 14.941 2.055 0.369 0.842 1.000 0.667 CB 1.142 13 residues pruned to eliminate duplicates Z: 14 15.639 2.005 0.583 0.825 0.923 0.923 CB 1.117 14 residues pruned to eliminate duplicates Z: 16 24.058 2.087 0.681 0.860 1.000 0.800 CB 1.302 16 residues pruned to eliminate duplicates Z: 14 6.898 1.783 0.562 0.522 0.846 0.692 CB 0.795 14 residues pruned to eliminate duplicates Z: 15 9.963 1.809 1.119 0.502 0.786 0.429 CB 0.882 15 residues pruned to eliminate duplicates Z: 17 24.283 2.019 0.688 0.886 1.000 0.875 CB 1.285 17 residues pruned to eliminate duplicates Z: 6 5.882 1.605 0.446 0.533 1.000 0.800 O 1.097 6 residues pruned to eliminate duplicates Z: 7 3.568 1.694 0.158 0.558 0.667 0.500 CB 1.053 7 residues pruned to eliminate duplicates Z: 12 7.641 1.691 0.320 0.491 0.909 0.455 CB 1.146 6 residues pruned to eliminate duplicates Z: 14 5.076 1.578 0.408 0.538 0.692 0.308 CB 0.882 14 residues pruned to eliminate duplicates Z: 10 13.407 1.730 0.559 0.800 0.889 0.667 N 1.434 10 residues pruned to eliminate duplicates Z: 10 5.340 1.840 0.379 0.469 0.778 0.222 CB 0.931 10 residues pruned to eliminate duplicates Z: 11 13.899 1.834 0.791 0.583 0.900 0.700 CB 1.373 11 residues pruned to eliminate duplicates Z: 19 17.440 1.920 0.784 0.550 0.889 0.611 CB 1.287 19 residues pruned to eliminate duplicates Z: 9 16.503 1.823 0.689 0.891 1.000 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 9 15.329 1.976 0.584 0.783 1.000 0.875 CB 1.350 9 residues pruned to eliminate duplicates Z: 24 19.002 1.740 0.560 0.676 1.000 0.609 CB 1.242 22 residues pruned to eliminate duplicates Z: 10 9.835 1.662 0.350 0.800 1.000 0.778 CB 1.123 10 residues pruned to eliminate duplicates Z: 14 14.607 1.775 0.399 0.865 1.000 0.846 CB 1.195 14 residues pruned to eliminate duplicates Z: 9 10.239 1.654 0.376 0.700 1.000 0.625 N 1.325 9 residues pruned to eliminate duplicates Z: 14 13.588 1.772 0.357 0.868 0.923 0.769 CB 1.241 14 residues pruned to eliminate duplicates Z: 10 10.274 1.730 0.384 0.766 0.889 0.556 N 1.271 10 residues pruned to eliminate duplicates Z: 14 9.976 1.697 0.361 0.831 0.923 0.692 CB 0.975 14 residues pruned to eliminate duplicates Z: 14 15.170 1.797 0.363 0.909 1.000 0.846 CB 1.219 14 residues pruned to eliminate duplicates Z: 14 14.445 1.754 0.492 0.907 0.923 0.692 CB 1.179 14 residues pruned to eliminate duplicates Z: 13 15.269 1.847 0.433 0.861 1.000 0.667 CB 1.224 13 residues pruned to eliminate duplicates Z: 14 13.557 1.761 0.267 0.860 1.000 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 14 13.885 1.702 0.354 0.830 1.000 0.846 N 1.256 14 residues pruned to eliminate duplicates Z: 15 10.950 1.695 0.576 0.762 0.857 0.786 CB 1.012 15 residues pruned to eliminate duplicates Z: 20 11.083 1.617 0.493 0.483 0.895 0.526 N 1.198 30 residues pruned to eliminate duplicates Z: 9 7.099 1.527 0.676 0.591 0.750 0.375 CB 1.198 Z: 10 9.633 1.525 0.669 0.810 1.000 0.667 N 0.963 10 residues pruned to eliminate duplicates Z: 9 15.262 1.683 0.797 0.826 1.000 0.625 N 1.345 9 residues pruned to eliminate duplicates Z: 8 14.887 1.783 0.642 0.829 1.000 0.714 N 1.446 8 residues pruned to eliminate duplicates Z: 9 12.748 1.676 0.410 0.845 1.000 0.625 CB 1.418 9 residues pruned to eliminate duplicates Z: 28 18.360 1.932 0.442 0.607 1.000 0.778 CB 1.145 28 residues pruned to eliminate duplicates Z: 16 8.613 1.994 0.433 0.455 1.000 0.733 CB 0.815 16 residues pruned to eliminate duplicates Z: 28 15.298 1.920 0.289 0.650 1.000 0.667 CB 1.035 28 residues pruned to eliminate duplicates Z: 25 15.518 1.997 0.341 0.589 0.958 0.667 CB 1.133 26 residues pruned to eliminate duplicates Z: 6 3.699 1.844 0.073 0.376 0.800 0.600 CB 1.193 6 residues pruned to eliminate duplicates Z: 20 14.951 2.044 0.431 0.545 0.947 0.789 CB 1.185 20 residues pruned to eliminate duplicates Z: 21 17.657 2.097 0.392 0.685 1.000 0.850 CB 1.141 21 residues pruned to eliminate duplicates Z: 15 10.347 2.094 0.441 0.447 1.000 0.714 CB 0.968 15 residues pruned to eliminate duplicates Z: 24 20.247 2.016 0.521 0.699 1.000 0.739 CB 1.148 24 residues pruned to eliminate duplicates Z: 25 18.818 2.016 0.391 0.622 1.000 0.833 CB 1.221 25 residues pruned to eliminate duplicates Z: 18 19.070 2.035 0.484 0.687 1.000 0.882 CB 1.291 18 residues pruned to eliminate duplicates Z: 24 24.213 2.058 0.552 0.666 1.000 0.783 CB 1.356 25 residues pruned to eliminate duplicates Z: 14 19.690 1.966 0.582 0.870 1.000 0.615 CB 1.282 14 residues pruned to eliminate duplicates Z: 20 21.464 2.087 0.571 0.707 1.000 0.895 CB 1.245 20 residues pruned to eliminate duplicates Z: 25 18.969 2.009 0.435 0.609 1.000 0.750 CB 1.210 25 residues pruned to eliminate duplicates Z: 15 18.352 1.844 0.701 0.895 0.929 0.714 CB 1.208 15 residues pruned to eliminate duplicates Z: 21 19.838 2.065 0.582 0.714 0.950 0.800 CB 1.178 21 residues pruned to eliminate duplicates Z: 24 22.438 2.060 0.632 0.621 0.957 0.739 CB 1.298 23 residues pruned to eliminate duplicates Z: 15 21.210 1.894 0.912 0.877 1.000 0.714 CB 1.137 15 residues pruned to eliminate duplicates Z: 24 20.350 2.014 0.577 0.618 1.000 0.652 CB 1.195 24 residues pruned to eliminate duplicates Z: 25 23.470 2.035 0.775 0.668 0.958 0.792 CB 1.185 25 residues pruned to eliminate duplicates Z: 19 21.791 2.037 0.702 0.712 1.000 0.944 CB 1.222 19 residues pruned to eliminate duplicates Z: 16 20.638 1.894 0.590 0.897 0.933 0.800 CB 1.357 16 residues pruned to eliminate duplicates Z: 19 21.202 2.035 0.598 0.723 1.000 0.833 CB 1.257 19 residues pruned to eliminate duplicates Z: 29 18.211 1.934 0.497 0.566 0.893 0.750 CB 1.249 29 residues pruned to eliminate duplicates Z: 8 3.231 1.443 0.171 0.492 0.714 0.429 N 1.019 6 residues pruned to eliminate duplicates Z: 20 14.678 1.790 0.292 0.896 1.000 1.000 CB 1.043 20 residues pruned to eliminate duplicates Z: 20 14.358 1.759 0.343 0.899 1.000 1.000 CB 0.997 20 residues pruned to eliminate duplicates Z: 19 12.092 1.792 0.474 0.836 0.944 0.833 CB 0.855 19 residues pruned to eliminate duplicates Z: 17 11.832 1.802 0.555 0.719 0.938 0.688 CB 0.924 17 residues pruned to eliminate duplicates Z: 14 10.444 1.847 0.528 0.628 0.923 0.462 CB 0.987 14 residues pruned to eliminate duplicates Z: 12 9.257 1.875 0.316 0.715 0.909 0.909 CB 1.025 12 residues pruned to eliminate duplicates Z: 14 16.506 1.963 0.465 0.819 1.000 0.846 CB 1.206 14 residues pruned to eliminate duplicates Z: 15 15.415 1.905 0.364 0.874 1.000 0.929 CB 1.153 15 residues pruned to eliminate duplicates Z: 18 14.781 1.845 0.455 0.724 0.941 0.824 CB 1.160 18 residues pruned to eliminate duplicates Z: 18 16.813 1.855 0.520 0.891 1.000 0.882 CB 1.039 18 residues pruned to eliminate duplicates Z: 41 20.329 1.870 0.453 0.602 0.900 0.550 CB 1.192 55 residues pruned to eliminate duplicates Z: 15 13.241 1.752 0.621 0.859 0.929 0.857 CB 0.988 15 residues pruned to eliminate duplicates Z: 16 15.694 1.873 0.351 0.898 1.000 0.933 CB 1.145 16 residues pruned to eliminate duplicates Z: 13 13.045 1.923 0.422 0.862 1.000 0.917 CB 1.012 13 residues pruned to eliminate duplicates Z: 16 15.117 1.866 0.341 0.805 1.000 0.867 CB 1.195 16 residues pruned to eliminate duplicates Z: 20 12.912 1.882 0.320 0.654 0.947 0.789 CB 1.090 20 residues pruned to eliminate duplicates Z: 14 15.602 1.911 0.558 0.869 1.000 0.846 CB 1.062 14 residues pruned to eliminate duplicates Z: 14 12.697 1.878 0.441 0.561 0.846 0.692 CB 1.450 12 residues pruned to eliminate duplicates Z: 6 10.634 2.112 0.557 0.630 1.000 1.000 CB 1.280 6 residues pruned to eliminate duplicates Z: 13 11.348 1.779 0.708 0.458 0.917 0.583 CB 1.228 22 residues pruned to eliminate duplicates Z: 7 3.391 1.450 0.610 0.652 0.500 0.167 O 1.030 7 residues pruned to eliminate duplicates Z: 17 18.999 1.913 0.599 0.610 0.938 0.688 CB 1.492 17 residues pruned to eliminate duplicates Z: 12 18.638 1.891 0.718 0.682 0.909 0.727 CB 1.610 12 residues pruned to eliminate duplicates Z: 15 15.485 1.944 0.510 0.516 1.000 0.786 CB 1.387 15 residues pruned to eliminate duplicates Z: 15 15.604 1.934 0.694 0.596 0.786 0.714 CB 1.478 17 residues pruned to eliminate duplicates Z: 16 16.501 1.741 0.503 0.815 0.933 0.533 CB 1.326 16 residues pruned to eliminate duplicates Z: 18 17.955 1.930 0.447 0.614 0.941 0.588 CB 1.487 18 residues pruned to eliminate duplicates Z: 10 9.048 1.928 0.548 0.502 0.778 0.333 CB 1.296 10 residues pruned to eliminate duplicates Z: 19 19.118 1.907 0.775 0.633 0.833 0.556 CB 1.409 19 residues pruned to eliminate duplicates Z: 11 15.548 1.883 0.882 0.682 0.800 0.700 CB 1.467 11 residues pruned to eliminate duplicates Z: 16 8.911 1.790 0.507 0.444 0.800 0.467 CB 1.130 16 residues pruned to eliminate duplicates Z: 9 7.624 1.679 0.933 0.784 0.875 0.750 CB 0.739 9 residues pruned to eliminate duplicates Z: 10 6.272 1.714 0.716 0.441 0.778 0.444 CB 0.971 10 residues pruned to eliminate duplicates Z: 19 8.816 1.794 0.460 0.363 0.778 0.444 CB 1.182 19 residues pruned to eliminate duplicates Z: 21 13.443 1.738 0.586 0.491 0.850 0.450 CB 1.295 21 residues pruned to eliminate duplicates Z: 10 5.878 1.529 0.408 0.399 1.000 0.667 CB 1.012 6 residues pruned to eliminate duplicates Z: 16 15.084 1.602 1.022 0.762 0.867 0.400 CB 1.099 16 residues pruned to eliminate duplicates Z: 7 7.351 1.728 0.561 0.656 0.833 0.500 N 1.155 7 residues pruned to eliminate duplicates Z: 24 9.763 1.839 0.456 0.455 0.826 0.435 CB 0.964 24 residues pruned to eliminate duplicates Z: 15 12.324 1.707 0.598 0.611 0.929 0.643 CB 1.171 15 residues pruned to eliminate duplicates Z: 11 9.705 1.839 0.477 0.591 0.800 0.500 CB 1.294 11 residues pruned to eliminate duplicates Z: 14 14.586 1.836 0.584 0.657 1.000 0.308 CB 1.203 35 residues pruned to eliminate duplicates Z: 12 13.394 1.731 0.757 0.788 0.909 0.636 CB 1.134 12 residues pruned to eliminate duplicates Z: 12 9.925 1.827 0.349 0.672 1.000 0.818 CB 1.036 12 residues pruned to eliminate duplicates Z: 16 14.347 1.778 0.667 0.626 1.000 0.400 CB 1.110 15 residues pruned to eliminate duplicates Z: 12 5.597 1.595 0.360 0.541 0.636 0.273 CB 1.174 12 residues pruned to eliminate duplicates Z: 10 8.573 1.701 0.545 0.449 1.000 0.333 CB 1.146 Z: 7 5.816 1.453 0.245 0.763 1.000 0.333 CB 1.039 7 residues pruned to eliminate duplicates Z: 10 6.692 1.669 0.499 0.518 0.778 0.333 CB 1.126 11 residues pruned to eliminate duplicates Z: 6 4.597 1.770 0.267 0.513 0.800 0.200 CB 1.131 6 residues pruned to eliminate duplicates Z: 8 5.088 1.699 0.742 0.349 0.714 0.143 CB 1.072 8 residues pruned to eliminate duplicates Z: 13 13.672 1.708 0.374 0.886 1.000 0.917 CB 1.214 Z: 12 14.212 1.732 0.245 0.922 1.000 1.000 N 1.398 13 residues pruned to eliminate duplicates Z: 14 13.054 1.628 0.376 0.907 1.000 1.000 CB 1.148 14 residues pruned to eliminate duplicates Z: 13 10.735 1.704 0.347 0.759 1.000 0.917 CB 1.072 13 residues pruned to eliminate duplicates Z: 15 12.317 1.735 0.388 0.563 0.929 0.500 CB 1.385 10 residues pruned to eliminate duplicates Z: 7 9.480 1.846 0.584 0.790 1.000 0.500 CB 1.025 7 residues pruned to eliminate duplicates Z: 13 15.026 1.754 0.463 0.803 1.000 0.833 CB 1.297 17 residues pruned to eliminate duplicates Z: 9 9.903 1.832 0.420 0.783 0.875 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 7 10.754 1.821 0.627 0.815 1.000 0.833 CB 1.126 7 residues pruned to eliminate duplicates Z: 14 15.846 1.614 0.919 0.804 1.000 0.692 CB 1.088 14 residues pruned to eliminate duplicates Z: 15 16.967 1.840 0.728 0.631 1.000 0.714 CB 1.262 31 residues pruned to eliminate duplicates Z: 15 10.685 1.507 0.683 0.575 0.929 0.714 CB 1.128 15 residues pruned to eliminate duplicates Z: 13 19.345 1.924 0.945 0.627 1.000 0.750 CB 1.324 13 residues pruned to eliminate duplicates Z: 9 10.904 1.770 0.578 0.562 1.000 0.375 CB 1.300 9 residues pruned to eliminate duplicates Z: 8 9.280 1.619 0.729 0.604 0.857 0.429 CB 1.325 8 residues pruned to eliminate duplicates Z: 7 9.046 1.785 0.344 0.695 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 8 5.467 1.998 -0.103 0.363 0.857 0.286 CB 1.557 8 residues pruned to eliminate duplicates Z: 10 5.505 1.795 -0.185 0.365 1.000 0.667 CB 1.451 10 residues pruned to eliminate duplicates Z: 8 6.811 1.792 0.381 0.454 0.714 0.571 N 1.526 Z: 16 19.099 1.742 0.700 0.714 0.933 0.733 CB 1.469 26 residues pruned to eliminate duplicates Z: 13 29.455 2.228 0.721 0.766 1.000 0.833 CB 1.752 14 residues pruned to eliminate duplicates Z: 13 26.779 2.199 0.449 0.890 1.000 0.833 CB 1.746 13 residues pruned to eliminate duplicates Z: 21 20.407 1.980 0.604 0.571 0.900 0.750 CB 1.491 20 residues pruned to eliminate duplicates Z: 12 26.712 2.135 0.720 0.824 1.000 0.727 CB 1.657 12 residues pruned to eliminate duplicates Z: 13 28.596 2.237 0.577 0.922 1.000 0.833 CB 1.646 13 residues pruned to eliminate duplicates Z: 14 26.178 2.091 0.648 0.837 1.000 0.846 CB 1.575 15 residues pruned to eliminate duplicates Z: 12 22.896 2.168 0.512 0.890 1.000 0.818 CB 1.514 12 residues pruned to eliminate duplicates Z: 22 22.544 2.064 0.612 0.573 0.905 0.571 CB 1.524 22 residues pruned to eliminate duplicates Z: 21 18.265 2.000 0.413 0.584 0.850 0.750 CB 1.568 21 residues pruned to eliminate duplicates Z: 24 17.432 1.928 0.437 0.518 0.870 0.565 CB 1.482 24 residues pruned to eliminate duplicates Z: 20 21.951 2.067 0.473 0.639 0.895 0.789 CB 1.623 20 residues pruned to eliminate duplicates Z: 20 24.305 2.017 0.485 0.663 1.000 0.789 CB 1.601 20 residues pruned to eliminate duplicates Z: 10 9.424 1.682 0.492 0.572 0.778 0.667 CB 1.501 10 residues pruned to eliminate duplicates Z: 10 9.290 1.695 0.598 0.544 0.778 0.444 N 1.407 10 residues pruned to eliminate duplicates Z: 9 6.703 1.728 0.262 0.539 0.750 0.750 CA 1.395 9 residues pruned to eliminate duplicates Z: 10 6.876 1.700 0.276 0.574 0.778 0.667 CB 1.265 10 residues pruned to eliminate duplicates Z: 10 7.243 1.611 0.291 0.519 0.889 0.556 CB 1.282 10 residues pruned to eliminate duplicates Z: 9 8.791 1.708 0.325 0.573 1.000 0.875 CA 1.280 9 residues pruned to eliminate duplicates Z: 10 9.709 1.638 0.286 0.605 1.000 0.778 N 1.390 10 residues pruned to eliminate duplicates Z: 9 5.672 1.745 0.223 0.618 0.750 0.375 CB 1.121 9 residues pruned to eliminate duplicates Z: 11 14.405 1.892 0.789 0.506 0.900 0.600 CB 1.487 11 residues pruned to eliminate duplicates Z: 9 12.159 1.925 0.851 0.458 0.875 0.750 CB 1.440 9 residues pruned to eliminate duplicates Z: 14 6.237 1.559 0.485 0.428 0.769 0.538 N 1.047 14 residues pruned to eliminate duplicates Z: 9 10.214 1.921 0.540 0.470 0.875 0.500 N 1.439 9 residues pruned to eliminate duplicates Z: 9 8.052 1.918 0.597 0.517 0.750 0.625 CB 1.219 9 residues pruned to eliminate duplicates Z: 20 8.707 1.822 0.295 0.368 0.842 0.421 CB 1.159 20 residues pruned to eliminate duplicates Z: 9 8.997 1.913 0.672 0.451 0.750 0.500 CB 1.394 9 residues pruned to eliminate duplicates Z: 10 6.222 1.895 0.525 0.371 0.667 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 21 7.834 1.845 0.354 0.279 0.750 0.550 CB 1.200 21 residues pruned to eliminate duplicates Z: 17 8.484 1.894 0.327 0.341 0.812 0.500 CB 1.235 17 residues pruned to eliminate duplicates Z: 16 9.828 1.808 0.676 0.367 0.733 0.267 CB 1.318 16 residues pruned to eliminate duplicates Z: 16 7.895 1.895 0.364 0.357 0.733 0.533 CB 1.255 16 residues pruned to eliminate duplicates Z: 19 10.021 1.831 0.474 0.420 0.833 0.444 CB 1.141 25 residues pruned to eliminate duplicates Z: 15 14.407 1.797 0.285 0.871 0.929 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 13 19.675 1.937 0.463 0.924 1.000 0.583 CB 1.407 13 residues pruned to eliminate duplicates Z: 16 15.696 1.870 0.397 0.747 0.933 0.600 CB 1.333 16 residues pruned to eliminate duplicates Z: 14 15.833 1.907 0.401 0.857 0.923 0.538 N 1.312 14 residues pruned to eliminate duplicates Z: 14 15.915 1.815 0.538 0.839 0.923 0.615 N 1.279 14 residues pruned to eliminate duplicates Z: 14 18.250 1.937 0.455 0.850 1.000 0.769 CB 1.330 14 residues pruned to eliminate duplicates Z: 25 13.747 1.733 0.739 0.530 0.917 0.583 CB 0.986 18 residues pruned to eliminate duplicates Z: 15 13.240 1.800 0.488 0.891 0.857 0.643 CB 1.108 15 residues pruned to eliminate duplicates Z: 9 12.215 1.863 0.538 0.906 1.000 0.750 CB 1.071 9 residues pruned to eliminate duplicates Z: 15 11.025 1.806 0.305 0.472 0.929 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 18 15.064 1.934 0.520 0.705 0.824 0.529 CB 1.253 18 residues pruned to eliminate duplicates Z: 17 9.044 1.788 0.239 0.673 0.938 0.750 CB 0.928 17 residues pruned to eliminate duplicates Z: 15 15.444 1.811 0.544 0.877 1.000 0.857 CB 1.072 15 residues pruned to eliminate duplicates Z: 32 13.915 1.813 0.387 0.417 0.839 0.548 CB 1.292 33 residues pruned to eliminate duplicates Z: 15 9.598 1.724 0.295 0.794 1.000 0.643 CB 0.888 15 residues pruned to eliminate duplicates Z: 14 5.654 1.820 0.337 0.311 0.769 0.308 CB 1.032 14 residues pruned to eliminate duplicates Z: 22 12.775 1.913 0.436 0.550 0.810 0.524 CB 1.193 22 residues pruned to eliminate duplicates Z: 42 12.137 1.764 0.426 0.356 0.854 0.463 CB 1.031 42 residues pruned to eliminate duplicates Z: 12 7.139 1.972 0.383 0.339 0.727 0.545 CB 1.294 12 residues pruned to eliminate duplicates Z: 14 9.253 1.957 0.497 0.343 0.769 0.538 CB 1.351 17 residues pruned to eliminate duplicates Z: 6 2.002 1.496 0.090 0.403 0.600 0.400 N 1.014 6 residues pruned to eliminate duplicates Z: 6 4.568 1.758 0.317 0.380 0.800 0.400 O 1.253 6 residues pruned to eliminate duplicates Z: 18 11.378 1.858 0.243 0.610 0.824 0.647 CB 1.307 18 residues pruned to eliminate duplicates Z: 15 12.893 1.939 0.392 0.698 0.786 0.643 CB 1.356 15 residues pruned to eliminate duplicates Z: 16 13.545 1.907 0.323 0.701 1.000 0.667 CB 1.154 16 residues pruned to eliminate duplicates Z: 18 10.979 1.838 0.403 0.681 0.882 0.471 CB 0.991 18 residues pruned to eliminate duplicates Z: 13 14.933 1.965 0.539 0.742 0.833 0.583 CB 1.377 13 residues pruned to eliminate duplicates Z: 14 12.223 1.844 0.547 0.706 0.769 0.462 CB 1.282 14 residues pruned to eliminate duplicates Z: 11 9.747 1.820 0.804 0.578 0.800 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 12 11.459 1.906 0.455 0.728 0.727 0.636 CB 1.394 12 residues pruned to eliminate duplicates Z: 11 10.795 1.861 0.479 0.734 0.800 0.700 CB 1.256 11 residues pruned to eliminate duplicates Z: 6 11.346 1.897 0.383 0.872 1.000 1.000 CB 1.410 6 residues pruned to eliminate duplicates Z: 14 11.791 1.793 0.555 0.655 0.769 0.462 CB 1.320 14 residues pruned to eliminate duplicates Z: 18 13.624 1.839 0.868 0.611 0.765 0.529 CB 1.132 18 residues pruned to eliminate duplicates Z: 21 11.150 1.840 0.609 0.442 0.850 0.400 CB 1.051 21 residues pruned to eliminate duplicates Z: 19 10.763 1.906 0.243 0.496 0.833 0.500 CB 1.289 19 residues pruned to eliminate duplicates Z: 18 11.881 1.861 0.434 0.554 0.824 0.529 CB 1.244 18 residues pruned to eliminate duplicates Z: 24 12.157 1.789 0.577 0.498 0.826 0.565 CB 1.089 24 residues pruned to eliminate duplicates Z: 10 15.171 2.034 0.793 0.514 1.000 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 25 17.079 1.922 0.621 0.534 0.875 0.417 CB 1.236 30 residues pruned to eliminate duplicates Z: 6 2.727 1.459 0.190 0.406 0.800 0.400 CB 0.970 6 residues pruned to eliminate duplicates Z: 14 6.015 1.891 0.266 0.327 0.769 0.538 CB 1.095 13 residues pruned to eliminate duplicates Z: 12 10.147 1.989 0.317 0.872 1.000 0.727 CB 0.852 12 residues pruned to eliminate duplicates Z: 9 8.284 2.035 0.312 0.699 0.625 0.250 N 1.464 9 residues pruned to eliminate duplicates Z: 12 5.506 1.879 0.409 0.546 0.455 0.364 CB 1.319 12 residues pruned to eliminate duplicates Z: 15 12.390 1.755 0.763 0.538 0.929 0.429 N 1.110 15 residues pruned to eliminate duplicates Z: 11 14.063 1.865 1.155 0.704 0.800 0.500 CB 1.148 12 residues pruned to eliminate duplicates Z: 11 16.242 1.920 0.749 0.864 1.000 0.500 CB 1.121 11 residues pruned to eliminate duplicates Z: 12 15.889 1.823 0.638 0.839 1.000 0.636 CB 1.198 11 residues pruned to eliminate duplicates Z: 11 16.105 1.896 0.576 0.879 1.000 0.400 CB 1.236 11 residues pruned to eliminate duplicates Z: 13 10.922 1.816 0.802 0.636 0.750 0.250 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 19.875 1.919 1.143 0.881 1.000 0.800 CB 1.107 16 residues pruned to eliminate duplicates Z: 6 7.473 1.664 0.173 0.818 1.000 0.400 CB 1.298 6 residues pruned to eliminate duplicates Z: 20 15.995 1.876 0.701 0.525 0.895 0.632 CB 1.253 20 residues pruned to eliminate duplicates Z: 24 15.075 1.880 0.448 0.557 0.913 0.739 CB 1.197 24 residues pruned to eliminate duplicates Z: 15 18.005 2.051 0.430 0.589 1.000 0.571 CB 1.506 15 residues pruned to eliminate duplicates Z: 16 16.794 1.957 0.467 0.630 0.867 0.600 CB 1.543 16 residues pruned to eliminate duplicates Z: 18 19.001 1.867 0.679 0.591 0.882 0.412 CB 1.526 18 residues pruned to eliminate duplicates Z: 11 17.610 1.883 0.812 0.720 1.000 0.500 O 1.338 11 residues pruned to eliminate duplicates Z: 21 17.802 1.869 0.588 0.563 0.900 0.550 CB 1.402 21 residues pruned to eliminate duplicates Z: 21 16.791 1.899 0.603 0.535 0.900 0.550 CB 1.325 21 residues pruned to eliminate duplicates Z: 21 19.550 1.899 0.528 0.582 0.950 0.700 CB 1.467 21 residues pruned to eliminate duplicates Z: 18 17.058 1.923 0.617 0.566 1.000 0.471 CB 1.247 18 residues pruned to eliminate duplicates Z: 22 16.170 1.901 0.486 0.543 0.857 0.571 CB 1.397 22 residues pruned to eliminate duplicates Z: 18 16.086 1.855 0.452 0.542 0.941 0.471 O 1.476 18 residues pruned to eliminate duplicates Z: 27 17.340 1.839 0.452 0.539 0.962 0.654 CB 1.274 27 residues pruned to eliminate duplicates Z: 30 15.651 1.885 0.403 0.471 0.897 0.655 CB 1.262 30 residues pruned to eliminate duplicates Z: 25 17.817 1.914 0.381 0.592 0.958 0.667 CB 1.315 25 residues pruned to eliminate duplicates Z: 10 3.656 1.933 0.199 0.458 0.889 0.667 CB 0.617 10 residues pruned to eliminate duplicates Z: 24 13.264 1.852 0.383 0.497 0.913 0.522 CB 1.186 24 residues pruned to eliminate duplicates Z: 22 20.992 1.994 0.502 0.630 1.000 0.810 CB 1.353 42 residues pruned to eliminate duplicates Z: 24 12.306 1.859 0.564 0.536 0.870 0.304 CB 0.979 24 residues pruned to eliminate duplicates Z: 10 3.718 1.891 -0.075 0.446 0.889 0.444 CB 0.842 7 residues pruned to eliminate duplicates Z: 10 8.763 1.776 0.217 0.787 1.000 0.556 CB 1.049 10 residues pruned to eliminate duplicates Z: 24 9.539 1.796 0.410 0.481 0.870 0.435 CB 0.920 24 residues pruned to eliminate duplicates Z: 16 13.974 1.948 0.533 0.721 0.800 0.600 CB 1.237 16 residues pruned to eliminate duplicates Z: 21 7.472 1.705 0.389 0.502 0.750 0.550 CB 0.939 21 residues pruned to eliminate duplicates Z: 9 12.324 2.095 0.752 0.648 1.000 0.625 CB 1.035 9 residues pruned to eliminate duplicates Z: 18 15.319 1.815 0.514 0.643 0.882 0.471 CB 1.340 18 residues pruned to eliminate duplicates Z: 16 8.263 1.875 0.408 0.380 0.867 0.400 CB 1.059 16 residues pruned to eliminate duplicates Z: 15 16.442 1.955 0.513 0.666 0.929 0.429 CB 1.372 15 residues pruned to eliminate duplicates Z: 20 11.674 1.761 0.425 0.667 0.947 0.632 CB 0.965 20 residues pruned to eliminate duplicates Z: 16 13.727 1.872 0.512 0.593 0.867 0.533 CB 1.321 16 residues pruned to eliminate duplicates Z: 17 14.127 1.915 0.415 0.713 0.812 0.500 CB 1.322 17 residues pruned to eliminate duplicates Z: 28 15.739 1.778 0.468 0.651 0.926 0.630 CB 1.089 44 residues pruned to eliminate duplicates Z: 22 13.075 1.812 0.440 0.628 0.857 0.714 CB 1.131 22 residues pruned to eliminate duplicates Z: 20 13.796 1.840 0.304 0.690 0.895 0.684 CB 1.239 20 residues pruned to eliminate duplicates Z: 14 16.786 1.837 0.473 0.845 1.000 0.692 N 1.279 14 residues pruned to eliminate duplicates Z: 19 14.873 1.857 0.638 0.683 0.944 0.833 CB 1.031 19 residues pruned to eliminate duplicates Z: 18 10.817 1.751 0.416 0.637 0.824 0.588 CB 1.130 18 residues pruned to eliminate duplicates Z: 14 12.238 1.888 0.583 0.762 0.769 0.538 CB 1.170 14 residues pruned to eliminate duplicates Z: 16 11.167 1.857 0.604 0.730 0.733 0.533 CB 1.073 16 residues pruned to eliminate duplicates 427 residues left after pruning, divided into chains as follows: A: 15 B: 21 C: 8 D: 8 E: 6 F: 10 G: 10 H: 14 I: 12 J: 17 K: 12 L: 9 M: 25 N: 45 O: 24 P: 28 Q: 9 R: 21 S: 17 T: 53 U: 30 V: 15 W: 18 CC for partial structure against native data = 29.02 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.805, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.819, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.831, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.834, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.834, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.833, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.831, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2817 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 513 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 22.329 1.850 0.746 0.895 1.000 0.923 CB 1.375 B: 16 26.144 2.023 0.689 0.919 1.000 1.000 CB 1.393 C: 13 7.122 1.754 0.627 0.546 0.833 0.583 CB 0.827 D: 13 13.004 2.036 0.699 0.475 0.750 0.500 CB 1.483 E: 12 14.066 1.886 0.358 0.853 0.909 0.636 CB 1.347 12 residues pruned to eliminate duplicates F: 12 26.075 2.218 0.440 0.925 1.000 0.909 CB 1.727 G: 16 15.619 1.951 0.132 0.932 1.000 1.000 CB 1.276 H: 14 13.771 1.984 0.771 0.452 0.769 0.538 CB 1.484 13 residues pruned to eliminate duplicates I: 11 7.818 1.951 0.672 0.282 0.800 0.500 CB 1.212 J: 8 8.464 2.011 0.201 0.870 0.857 0.857 CB 1.128 K: 9 4.038 1.929 0.103 0.803 1.000 0.500 CB 0.515 L: 10 8.436 1.891 0.267 0.777 0.778 0.556 CB 1.183 M: 14 19.255 1.945 0.576 0.869 1.000 0.846 CB 1.273 N: 12 17.368 2.010 0.404 0.870 1.000 1.000 CB 1.355 7 residues pruned to eliminate duplicates O: 7 3.716 1.899 0.365 0.597 1.000 0.667 CB 0.533 P: 12 9.115 1.723 0.305 0.871 0.909 0.818 CB 0.981 Q: 7 11.057 1.900 0.196 0.870 1.000 0.833 O 1.450 R: 10 5.904 1.789 0.230 0.516 0.778 0.667 CB 1.131 S: 24 13.850 1.903 0.495 0.550 0.783 0.522 CB 1.235 8 residues pruned to eliminate duplicates T: 12 14.846 1.785 0.367 0.911 1.000 1.000 CB 1.300 10 residues pruned to eliminate duplicates U: 11 12.379 1.999 0.671 0.570 0.800 0.800 CB 1.369 V: 6 3.994 1.867 0.284 0.475 0.600 0.600 CB 1.274 W: 16 15.219 1.939 0.384 0.877 1.000 0.933 CB 1.064 16 residues pruned to eliminate duplicates X: 14 15.646 1.831 0.450 0.866 1.000 0.692 CB 1.197 14 residues pruned to eliminate duplicates Y: 10 10.754 1.736 0.397 0.764 1.000 0.778 CB 1.169 Z: 15 21.701 1.914 0.400 0.819 1.000 0.714 CB 1.640 14 residues pruned to eliminate duplicates Z: 9 12.906 1.893 0.545 0.791 0.875 0.750 N 1.381 Z: 9 13.914 1.747 0.743 0.789 1.000 0.500 CB 1.253 Z: 7 5.811 1.921 0.534 0.472 0.833 0.500 CB 0.994 Z: 10 2.756 1.433 0.628 0.174 0.667 0.444 N 0.877 Z: 6 7.245 1.979 0.270 0.706 1.000 0.800 CB 1.069 6 residues pruned to eliminate duplicates Z: 10 9.328 1.839 0.661 0.435 0.778 0.556 CB 1.400 Z: 12 8.483 1.867 0.332 0.473 0.909 0.455 CB 1.162 Z: 12 10.521 1.967 0.351 0.469 0.909 0.727 CB 1.356 12 residues pruned to eliminate duplicates Z: 13 15.115 1.623 0.509 0.876 1.000 0.750 CB 1.294 7 residues pruned to eliminate duplicates Z: 16 24.797 2.033 0.693 0.917 1.000 0.933 CB 1.313 16 residues pruned to eliminate duplicates Z: 12 7.447 1.755 0.698 0.292 0.727 0.455 CB 1.308 12 residues pruned to eliminate duplicates Z: 11 5.225 1.743 0.355 0.217 0.700 0.400 CB 1.394 7 residues pruned to eliminate duplicates Z: 15 20.343 1.926 0.393 0.917 1.000 0.857 CB 1.431 15 residues pruned to eliminate duplicates Z: 18 12.921 1.875 0.733 0.473 0.706 0.471 CB 1.404 Z: 8 8.640 1.662 0.181 0.854 1.000 0.857 CB 1.229 Z: 7 17.015 2.047 0.674 0.844 1.000 0.833 CB 1.508 8 residues pruned to eliminate duplicates Z: 8 5.551 1.795 0.360 0.555 0.714 0.714 CB 1.141 8 residues pruned to eliminate duplicates Z: 8 9.495 1.883 0.359 0.523 1.000 0.857 CB 1.370 Z: 12 15.601 1.904 0.599 0.784 0.909 0.455 CB 1.323 10 residues pruned to eliminate duplicates Z: 6 2.942 1.927 0.181 0.381 0.800 0.600 CB 0.820 Z: 13 23.028 2.092 0.832 0.895 0.833 0.750 N 1.492 13 residues pruned to eliminate duplicates Z: 25 25.203 2.042 0.493 0.689 1.000 0.792 CB 1.420 11 residues pruned to eliminate duplicates Z: 16 14.737 1.916 0.557 0.831 0.933 0.600 CB 1.027 8 residues pruned to eliminate duplicates Z: 25 24.490 2.020 0.625 0.657 1.000 0.792 CB 1.316 25 residues pruned to eliminate duplicates Z: 6 6.563 1.791 0.404 0.741 0.800 0.800 O 1.176 6 residues pruned to eliminate duplicates Z: 14 17.216 2.015 0.511 0.933 1.000 1.000 CB 1.095 15 residues pruned to eliminate duplicates Z: 12 26.995 1.998 0.849 0.879 1.000 0.909 CB 1.598 11 residues pruned to eliminate duplicates Z: 9 13.618 2.042 0.497 0.555 0.875 0.750 O 1.706 11 residues pruned to eliminate duplicates Z: 15 16.811 1.903 0.353 0.898 1.000 0.929 CB 1.248 13 residues pruned to eliminate duplicates Z: 12 4.960 1.884 0.511 0.282 0.545 0.455 N 1.231 12 residues pruned to eliminate duplicates Z: 7 7.069 1.851 0.287 0.409 1.000 0.667 O 1.333 7 residues pruned to eliminate duplicates Z: 7 17.650 1.909 0.971 0.697 1.000 0.667 CB 1.600 Z: 6 7.204 1.649 0.348 0.605 1.000 0.800 N 1.312 Z: 9 7.007 1.714 0.310 0.505 0.875 0.625 N 1.255 Z: 8 2.101 1.565 0.763 0.337 0.714 0.714 CB 0.482 Z: 10 11.535 1.804 0.157 0.872 0.889 0.889 N 1.510 9 residues pruned to eliminate duplicates Z: 15 24.824 1.955 0.649 0.903 1.000 0.857 CB 1.467 15 residues pruned to eliminate duplicates Z: 13 4.860 1.616 0.410 0.440 0.833 0.417 CB 0.786 7 residues pruned to eliminate duplicates Z: 12 22.379 2.056 0.791 0.843 0.909 0.636 CB 1.501 12 residues pruned to eliminate duplicates Z: 15 16.542 1.879 0.462 0.899 1.000 0.857 CB 1.151 15 residues pruned to eliminate duplicates Z: 8 2.718 1.770 0.110 0.364 0.714 0.429 CB 0.847 Z: 8 6.281 1.847 1.041 0.903 1.000 0.857 CB 0.449 8 residues pruned to eliminate duplicates Z: 14 22.023 1.962 0.659 0.915 1.000 1.000 CB 1.327 14 residues pruned to eliminate duplicates Z: 9 9.465 1.871 0.558 0.576 0.750 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 7 11.737 2.135 0.249 0.895 1.000 1.000 CB 1.288 9 residues pruned to eliminate duplicates Z: 21 16.209 1.803 0.413 0.827 0.900 0.750 CB 1.191 7 residues pruned to eliminate duplicates Z: 11 9.538 1.976 0.374 0.369 0.900 0.500 CB 1.420 Z: 9 10.742 1.734 0.488 0.779 0.875 0.750 N 1.316 9 residues pruned to eliminate duplicates Z: 15 22.933 1.880 0.872 0.883 0.929 0.786 CB 1.357 15 residues pruned to eliminate duplicates Z: 14 17.673 1.805 0.828 0.862 1.000 0.846 CB 1.091 14 residues pruned to eliminate duplicates Z: 10 11.906 1.786 0.349 0.870 1.000 0.778 CB 1.202 10 residues pruned to eliminate duplicates Z: 18 7.035 1.814 0.185 0.422 0.824 0.529 CB 1.046 18 residues pruned to eliminate duplicates Z: 10 12.466 1.851 0.304 0.929 1.000 1.000 CB 1.205 10 residues pruned to eliminate duplicates Z: 12 27.250 2.164 0.655 0.857 1.000 0.818 CB 1.691 12 residues pruned to eliminate duplicates Z: 6 2.798 1.592 0.381 0.292 0.600 0.400 CB 1.198 Z: 8 6.285 1.835 0.190 0.529 0.857 0.571 CB 1.235 8 residues pruned to eliminate duplicates Z: 13 17.312 1.840 0.516 0.918 1.000 0.917 CB 1.264 12 residues pruned to eliminate duplicates Z: 10 13.196 1.820 0.724 0.884 0.889 0.667 CB 1.139 10 residues pruned to eliminate duplicates Z: 6 5.186 1.806 0.449 0.546 0.800 0.600 CB 1.058 Z: 6 2.193 1.347 0.152 0.310 0.800 0.200 N 0.975 6 residues pruned to eliminate duplicates Z: 13 21.535 2.047 0.531 0.884 0.917 0.667 CB 1.564 13 residues pruned to eliminate duplicates Z: 7 3.115 1.756 0.778 0.846 0.833 0.833 CB 0.363 7 residues pruned to eliminate duplicates Z: 16 11.823 1.695 0.303 0.513 0.933 0.600 CB 1.463 11 residues pruned to eliminate duplicates Z: 9 11.149 1.781 0.405 0.735 0.875 0.500 CB 1.457 9 residues pruned to eliminate duplicates Z: 7 8.275 1.812 0.324 0.636 1.000 0.667 CB 1.240 Z: 17 16.069 1.831 0.297 0.904 1.000 0.875 CB 1.205 17 residues pruned to eliminate duplicates Z: 11 22.235 2.136 0.487 0.901 1.000 1.000 CB 1.580 11 residues pruned to eliminate duplicates Z: 17 17.230 1.733 0.709 0.857 1.000 0.438 CB 1.072 15 residues pruned to eliminate duplicates Z: 11 17.703 1.951 0.441 0.891 1.000 1.000 CB 1.432 11 residues pruned to eliminate duplicates Z: 8 7.616 1.535 0.378 0.794 1.000 0.714 CB 1.052 Z: 16 11.629 1.782 0.338 0.525 0.867 0.667 CB 1.417 16 residues pruned to eliminate duplicates Z: 11 7.434 1.597 0.342 0.735 0.700 0.400 O 1.269 9 residues pruned to eliminate duplicates Z: 12 13.540 1.746 0.734 0.664 0.909 0.727 N 1.274 11 residues pruned to eliminate duplicates Z: 14 19.305 1.950 0.876 0.799 0.846 0.538 N 1.331 14 residues pruned to eliminate duplicates Z: 15 16.421 1.768 0.428 0.848 0.929 0.786 CB 1.389 15 residues pruned to eliminate duplicates Z: 7 8.063 1.679 0.414 0.898 1.000 1.000 CB 0.992 6 residues pruned to eliminate duplicates Z: 21 13.500 1.784 0.379 0.683 0.900 0.700 CB 1.153 13 residues pruned to eliminate duplicates Z: 16 19.014 1.989 0.357 0.919 1.000 0.867 CB 1.283 16 residues pruned to eliminate duplicates 6 1.799 1.684 0.203 0.307 1.000 0.600 CB 0.492 ? Z: 7 6.368 1.712 0.300 0.595 0.833 0.667 CB 1.280 8 residues pruned to eliminate duplicates Z: 6 6.918 1.691 0.366 0.835 1.000 1.000 CB 1.003 Z: 6 6.158 1.880 0.371 0.858 1.000 0.800 CB 0.787 Z: 14 10.898 1.989 0.719 0.510 0.923 0.538 CB 0.948 16 residues pruned to eliminate duplicates Z: 15 20.498 1.854 0.442 0.890 1.000 0.786 O 1.474 15 residues pruned to eliminate duplicates Z: 10 5.764 1.582 0.299 0.565 0.889 0.556 C 0.987 Z: 7 7.825 1.514 0.572 0.759 1.000 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 8 6.828 1.748 0.101 0.694 1.000 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 6 4.269 1.537 0.443 0.504 0.800 0.600 O 1.072 Z: 14 11.846 1.856 0.571 0.887 0.846 0.769 CB 0.961 14 residues pruned to eliminate duplicates Z: 7 12.193 1.887 0.533 0.882 1.000 0.833 CB 1.246 Z: 6 4.439 1.982 0.039 0.487 1.000 0.600 CB 0.977 Z: 23 13.682 1.898 0.706 0.429 0.818 0.409 CB 1.185 25 residues pruned to eliminate duplicates Z: 15 20.814 1.930 0.511 0.924 1.000 0.786 CB 1.339 15 residues pruned to eliminate duplicates Z: 11 9.309 1.637 0.344 0.891 1.000 0.900 CB 0.962 8 residues pruned to eliminate duplicates Z: 6 7.973 1.775 0.767 0.677 0.800 0.800 N 1.207 6 residues pruned to eliminate duplicates Z: 8 3.908 1.951 0.231 0.870 1.000 0.857 CB 0.449 Z: 12 9.426 1.769 0.446 0.831 1.000 0.636 CB 0.834 12 residues pruned to eliminate duplicates Z: 17 19.182 1.980 0.366 0.898 1.000 0.875 CB 1.268 16 residues pruned to eliminate duplicates Z: 12 7.376 1.695 0.570 0.671 0.818 0.636 CB 0.873 12 residues pruned to eliminate duplicates Z: 16 14.759 1.733 0.627 0.892 1.000 0.867 CB 0.971 16 residues pruned to eliminate duplicates Z: 13 12.509 1.889 0.816 0.441 0.833 0.500 CB 1.343 17 residues pruned to eliminate duplicates Z: 15 19.939 1.766 0.962 0.799 0.929 0.571 CB 1.275 14 residues pruned to eliminate duplicates Z: 6 2.427 1.570 0.400 0.297 0.600 0.400 CB 1.033 Z: 9 9.948 1.942 -0.032 0.856 1.000 1.000 CB 1.380 9 residues pruned to eliminate duplicates Z: 16 7.727 1.655 0.491 0.231 0.867 0.467 CB 1.276 13 residues pruned to eliminate duplicates Z: 10 7.194 1.733 0.603 0.374 0.889 0.667 CB 1.111 Z: 13 9.638 1.877 0.387 0.777 0.833 0.667 CB 1.005 Z: 18 16.130 1.708 0.317 0.898 1.000 0.882 CB 1.244 18 residues pruned to eliminate duplicates Z: 6 6.302 1.517 0.635 0.802 1.000 0.800 CB 0.872 Z: 13 10.098 1.771 0.152 0.925 1.000 1.000 CB 1.003 13 residues pruned to eliminate duplicates Z: 6 5.979 1.598 0.752 0.876 1.000 1.000 CB 0.694 Z: 8 11.956 1.885 0.425 0.769 0.857 0.571 N 1.547 8 residues pruned to eliminate duplicates Z: 6 6.437 1.477 0.932 0.720 1.000 0.400 CA 0.827 6 residues pruned to eliminate duplicates Z: 7 6.456 1.577 0.970 0.643 0.667 0.667 CB 1.114 7 residues pruned to eliminate duplicates Z: 9 12.981 1.731 0.925 0.750 1.000 0.625 N 1.102 8 residues pruned to eliminate duplicates Z: 6 4.856 1.530 0.318 0.851 1.000 1.000 CB 0.797 Z: 12 7.247 1.948 0.389 0.411 0.818 0.727 CB 1.084 12 residues pruned to eliminate duplicates Z: 8 15.845 1.856 0.498 0.881 1.000 0.857 CB 1.559 10 residues pruned to eliminate duplicates Z: 10 7.444 1.704 0.360 0.352 1.000 0.778 CB 1.257 10 residues pruned to eliminate duplicates Z: 16 12.885 1.905 0.586 0.479 0.867 0.667 CB 1.298 24 residues pruned to eliminate duplicates Z: 13 12.926 1.889 0.680 0.819 0.833 0.667 CB 1.069 13 residues pruned to eliminate duplicates Z: 7 7.360 1.768 0.559 0.753 1.000 0.667 CB 0.870 Z: 17 21.034 1.926 0.371 0.909 1.000 0.938 CB 1.412 17 residues pruned to eliminate duplicates Z: 8 10.681 1.736 0.555 0.822 1.000 0.857 CB 1.132 7 residues pruned to eliminate duplicates Z: 12 16.859 1.949 0.494 0.884 1.000 0.909 CB 1.261 12 residues pruned to eliminate duplicates Z: 6 6.589 1.594 0.470 0.708 0.800 0.600 O 1.302 6 residues pruned to eliminate duplicates Z: 11 9.558 1.774 0.641 0.346 0.900 0.500 N 1.364 7 1.899 1.557 0.470 0.566 0.500 0.333 CB 0.636 ? Z: 14 14.496 1.865 0.503 0.874 1.000 0.769 CB 1.043 14 residues pruned to eliminate duplicates Z: 9 10.055 1.653 0.341 0.826 1.000 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 6 6.896 2.043 0.529 0.832 1.000 1.000 CB 0.741 Z: 6 2.006 1.459 0.003 0.298 0.800 0.400 CB 0.961 7 1.847 1.282 0.130 0.373 0.667 0.500 O 0.894 ? Z: 9 9.816 1.528 0.806 0.848 1.000 0.750 N 0.933 7 1.959 1.555 0.210 0.267 0.833 0.667 CB 0.665 ? Z: 6 8.908 1.729 0.446 0.699 1.000 0.800 N 1.328 6 residues pruned to eliminate duplicates Z: 14 13.164 1.741 0.656 0.753 0.846 0.385 CB 1.194 Z: 11 10.898 1.728 0.837 0.497 0.800 0.500 CB 1.361 Z: 7 7.339 1.734 0.840 0.863 1.000 0.667 CB 0.689 7 residues pruned to eliminate duplicates Z: 19 16.707 2.009 0.675 0.582 0.889 0.778 CB 1.217 19 residues pruned to eliminate duplicates Z: 12 16.417 2.052 0.599 0.853 1.000 1.000 CB 1.115 12 residues pruned to eliminate duplicates Z: 7 5.042 1.728 0.479 0.353 1.000 0.667 CB 0.944 Z: 11 10.423 1.787 0.322 0.831 1.000 0.700 CB 1.049 11 residues pruned to eliminate duplicates Z: 10 8.937 1.846 0.920 0.830 0.889 0.556 CB 0.711 8 residues pruned to eliminate duplicates Z: 8 2.370 1.319 0.458 0.242 0.714 0.286 CB 0.879 Z: 17 10.788 1.733 0.309 0.806 0.875 0.812 CB 1.041 17 residues pruned to eliminate duplicates Z: 6 4.674 1.666 1.148 0.404 0.600 0.400 O 1.077 Z: 19 8.697 1.631 0.653 0.527 0.778 0.500 CB 0.952 18 residues pruned to eliminate duplicates Z: 14 20.614 1.913 0.772 0.923 1.000 0.538 CB 1.185 14 residues pruned to eliminate duplicates Z: 17 16.286 1.875 0.157 0.881 1.000 0.875 O 1.360 17 residues pruned to eliminate duplicates Z: 8 8.024 1.600 0.336 0.736 1.000 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 16 20.229 2.002 0.591 0.896 0.933 0.933 CB 1.258 16 residues pruned to eliminate duplicates Z: 7 9.587 1.703 0.402 0.787 1.000 0.833 CB 1.273 7 residues pruned to eliminate duplicates Z: 25 23.288 2.045 0.632 0.676 0.958 0.833 CB 1.264 25 residues pruned to eliminate duplicates Z: 16 18.000 1.942 0.414 0.844 1.000 0.867 CB 1.260 16 residues pruned to eliminate duplicates Z: 16 18.827 1.890 0.704 0.906 1.000 0.800 CB 1.074 16 residues pruned to eliminate duplicates Z: 8 6.106 1.479 0.333 0.522 1.000 0.571 N 1.145 Z: 17 18.699 1.931 0.296 0.902 1.000 0.938 CB 1.332 17 residues pruned to eliminate duplicates Z: 13 14.535 2.049 0.300 0.861 0.917 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 6 2.882 1.453 0.547 0.348 0.600 0.400 C 1.128 Z: 8 5.727 1.609 0.394 0.613 0.857 0.571 CB 1.012 Z: 15 22.761 2.096 0.526 0.930 1.000 1.000 CB 1.329 15 residues pruned to eliminate duplicates Z: 8 5.722 1.958 0.068 0.899 1.000 1.000 CB 0.739 Z: 12 4.027 1.500 0.324 0.216 0.727 0.455 CB 1.174 Z: 10 3.928 1.485 0.359 0.260 0.778 0.444 CB 1.098 Z: 25 5.589 1.691 0.341 0.223 0.667 0.333 CB 1.043 25 residues pruned to eliminate duplicates Z: 20 15.489 1.917 0.688 0.676 0.895 0.316 CB 1.044 32 residues pruned to eliminate duplicates Z: 10 11.563 1.715 0.680 0.852 0.889 0.889 CB 1.113 10 residues pruned to eliminate duplicates Z: 6 4.069 1.636 0.289 0.636 1.000 0.800 CB 0.760 Z: 10 4.020 1.487 0.334 0.253 0.667 0.333 C 1.345 Z: 13 16.731 1.995 0.602 0.519 1.000 0.750 CB 1.483 13 residues pruned to eliminate duplicates Z: 16 16.035 1.833 0.562 0.760 0.867 0.667 CB 1.324 14 residues pruned to eliminate duplicates Z: 9 5.956 1.603 0.414 0.402 0.750 0.375 CB 1.374 9 residues pruned to eliminate duplicates Z: 8 14.473 1.979 0.369 0.879 1.000 1.000 N 1.464 8 residues pruned to eliminate duplicates Z: 8 11.682 1.771 0.446 0.800 1.000 0.857 CB 1.326 8 residues pruned to eliminate duplicates Z: 12 10.638 1.798 0.280 0.887 1.000 0.909 CB 1.005 12 residues pruned to eliminate duplicates Z: 9 5.640 1.759 0.245 0.292 0.750 0.625 CB 1.533 9 residues pruned to eliminate duplicates 6 1.847 1.823 0.148 0.288 0.600 0.400 CB 0.835 ? Z: 8 4.336 1.871 0.287 0.580 0.857 0.571 CB 0.736 Z: 19 7.621 1.520 0.401 0.583 0.722 0.611 CB 1.078 12 residues pruned to eliminate duplicates Z: 10 7.635 1.689 0.422 0.661 0.778 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 9 12.550 1.950 0.525 0.811 0.875 0.375 CB 1.300 9 residues pruned to eliminate duplicates Z: 10 6.503 1.902 0.453 0.198 0.778 0.333 CB 1.445 10 residues pruned to eliminate duplicates Z: 8 14.719 1.964 0.635 0.836 1.000 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 7 2.474 1.423 0.374 0.368 0.667 0.333 CB 0.893 7 residues pruned to eliminate duplicates Z: 14 12.001 1.711 0.252 0.944 1.000 1.000 CB 1.076 14 residues pruned to eliminate duplicates Z: 17 16.860 1.806 0.320 0.910 0.938 0.875 CB 1.338 17 residues pruned to eliminate duplicates Z: 39 15.484 1.745 0.429 0.513 0.868 0.579 CB 1.146 39 residues pruned to eliminate duplicates Z: 7 7.315 1.734 0.532 0.886 1.000 0.833 CB 0.812 Z: 7 5.409 1.442 0.991 0.208 1.000 0.333 N 1.085 Z: 15 20.805 1.931 0.737 0.905 1.000 0.857 CB 1.180 15 residues pruned to eliminate duplicates Z: 8 5.833 1.643 0.980 0.347 0.714 0.571 N 1.120 Z: 7 3.367 1.442 0.525 0.249 0.833 0.500 N 1.001 Z: 10 5.503 1.784 0.439 0.887 1.000 0.889 CB 0.515 6 residues pruned to eliminate duplicates Z: 6 3.422 1.459 0.942 0.523 0.800 0.400 N 0.660 Z: 9 7.902 1.677 0.378 0.888 1.000 0.875 CB 0.871 8 residues pruned to eliminate duplicates Z: 7 3.473 1.571 0.565 0.402 0.667 0.333 CB 0.959 Z: 9 2.372 1.413 0.282 0.212 0.750 0.625 CB 0.867 Z: 26 10.875 1.719 0.389 0.413 0.840 0.480 CB 1.187 26 residues pruned to eliminate duplicates Z: 7 3.442 1.838 0.738 0.683 0.833 0.667 CB 0.446 Z: 9 2.986 1.613 0.125 0.300 0.750 0.625 CB 0.970 Z: 16 18.032 1.946 0.479 0.862 1.000 0.733 CB 1.187 17 residues pruned to eliminate duplicates Z: 12 15.718 1.913 0.716 0.692 0.909 0.545 CB 1.333 12 residues pruned to eliminate duplicates Z: 10 4.753 1.870 0.098 0.405 0.889 0.556 CB 0.959 10 residues pruned to eliminate duplicates Z: 11 5.300 1.519 0.650 0.379 0.800 0.400 CB 0.952 Z: 10 5.404 1.620 0.258 0.415 0.889 0.667 CB 1.087 7 residues pruned to eliminate duplicates 7 1.916 1.242 1.127 0.240 0.667 0.500 N 0.600 ? Z: 17 9.605 1.741 0.451 0.393 0.750 0.438 CB 1.419 17 residues pruned to eliminate duplicates Z: 14 16.943 1.877 0.409 0.811 0.923 0.846 CB 1.468 14 residues pruned to eliminate duplicates Z: 11 3.131 1.844 0.395 0.705 0.900 0.800 CB 0.355 5 residues pruned to eliminate duplicates Z: 8 2.938 1.740 0.380 0.276 0.571 0.286 CB 1.043 Z: 13 7.507 1.554 0.307 0.484 0.917 0.500 CB 1.183 13 residues pruned to eliminate duplicates Z: 9 2.410 1.435 0.871 0.232 0.750 0.250 CB 0.578 Z: 12 15.657 1.833 0.457 0.899 1.000 1.000 CB 1.263 12 residues pruned to eliminate duplicates Z: 8 5.240 1.666 0.464 0.418 0.714 0.714 N 1.239 Z: 8 4.895 1.815 0.178 0.576 1.000 0.571 CB 0.805 4 residues pruned to eliminate duplicates Z: 7 3.616 1.730 0.028 0.443 0.833 0.500 CB 1.056 Z: 7 3.171 1.414 0.660 0.249 0.833 0.500 CB 0.884 Z: 15 11.851 1.799 0.578 0.775 0.857 0.643 CB 1.021 15 residues pruned to eliminate duplicates Z: 19 6.278 1.710 0.180 0.344 0.722 0.556 CB 1.204 19 residues pruned to eliminate duplicates Z: 16 10.922 1.873 0.597 0.428 0.800 0.533 CB 1.269 16 residues pruned to eliminate duplicates Z: 6 5.293 1.640 0.143 0.862 1.000 1.000 O 0.927 6 residues pruned to eliminate duplicates Z: 10 7.787 1.501 0.912 0.536 0.778 0.667 N 1.123 6 residues pruned to eliminate duplicates Z: 9 8.090 2.070 0.401 0.898 1.000 1.000 CB 0.706 Z: 6 5.347 1.440 0.209 0.760 1.000 0.800 CA 1.090 Z: 11 5.443 1.659 0.448 0.474 1.000 0.600 CB 0.735 11 residues pruned to eliminate duplicates Z: 7 5.816 1.584 0.279 0.782 1.000 0.667 CB 0.914 8 residues pruned to eliminate duplicates Z: 6 3.992 1.711 -0.108 0.664 1.000 0.600 CB 1.005 Z: 7 4.745 1.904 0.444 0.861 1.000 0.833 CB 0.518 7 residues pruned to eliminate duplicates Z: 16 18.803 1.914 1.017 0.864 0.933 0.333 CB 0.988 16 residues pruned to eliminate duplicates Z: 7 6.576 1.393 0.793 0.539 1.000 1.000 CB 1.034 3 residues pruned to eliminate duplicates Z: 12 10.776 1.475 0.619 0.900 1.000 0.727 CB 0.972 Z: 7 4.054 1.377 0.803 0.399 0.833 0.667 N 0.889 Z: 7 3.509 1.645 0.128 0.396 0.833 0.333 CB 1.035 Z: 17 16.974 1.759 0.711 0.866 1.000 0.812 CB 1.032 17 residues pruned to eliminate duplicates Z: 11 5.970 1.586 0.151 0.770 0.800 0.600 CB 1.017 11 residues pruned to eliminate duplicates Z: 10 3.991 1.669 0.424 0.853 1.000 1.000 CB 0.414 10 residues pruned to eliminate duplicates Z: 9 7.666 2.085 0.294 0.870 1.000 1.000 CB 0.733 Z: 11 8.481 1.872 0.720 0.859 1.000 0.800 CB 0.613 11 residues pruned to eliminate duplicates Z: 13 10.524 1.658 0.262 0.837 1.000 0.750 CB 1.085 13 residues pruned to eliminate duplicates Z: 12 9.187 1.796 0.192 0.586 0.909 0.364 N 1.311 12 residues pruned to eliminate duplicates Z: 12 5.131 1.525 0.260 0.474 0.818 0.636 CB 1.010 Z: 8 3.100 1.398 0.794 0.426 0.857 0.571 CB 0.589 8 residues pruned to eliminate duplicates Z: 7 3.036 1.212 0.564 0.386 0.833 0.500 N 0.885 Z: 7 3.201 1.608 0.589 0.249 0.667 0.333 CB 1.025 Z: 17 12.419 1.969 0.186 0.799 0.875 0.688 CB 1.169 17 residues pruned to eliminate duplicates Z: 9 2.197 1.546 0.044 0.173 1.000 0.375 CB 0.715 Z: 6 2.902 1.317 0.509 0.591 0.800 0.600 CB 0.748 Z: 7 3.016 1.648 0.968 0.087 0.667 0.333 N 0.971 Z: 12 5.393 1.472 0.512 0.349 0.727 0.545 CB 1.183 Z: 28 18.755 1.904 0.502 0.509 0.852 0.519 CB 1.468 35 residues pruned to eliminate duplicates Z: 9 8.327 1.629 0.247 0.849 1.000 0.750 CB 1.075 9 residues pruned to eliminate duplicates Z: 21 13.987 1.934 0.606 0.583 0.800 0.500 CB 1.163 21 residues pruned to eliminate duplicates Z: 8 11.202 1.807 0.672 0.558 1.000 0.571 CB 1.324 10 residues pruned to eliminate duplicates Z: 7 2.673 1.448 0.146 0.687 0.667 0.333 CB 0.831 Z: 8 6.859 1.480 0.387 0.750 0.857 0.571 N 1.178 Z: 7 3.220 1.459 0.677 0.570 0.833 0.333 CB 0.602 8 residues pruned to eliminate duplicates Z: 11 6.490 1.662 0.585 0.425 0.800 0.500 CB 1.053 11 residues pruned to eliminate duplicates Z: 14 20.940 1.955 0.654 0.817 0.923 0.769 CB 1.478 14 residues pruned to eliminate duplicates 6 1.371 1.269 0.241 0.313 0.600 0.400 O 0.798 ? Z: 12 12.174 1.899 0.412 0.790 0.909 0.545 CB 1.168 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.963 1.770 0.502 0.526 0.750 0.625 N 1.548 8 residues pruned to eliminate duplicates Z: 7 7.651 1.639 0.540 0.504 1.000 0.500 O 1.233 7 residues pruned to eliminate duplicates Z: 9 7.533 1.787 0.463 0.351 0.750 0.625 O 1.595 8 residues pruned to eliminate duplicates Z: 7 6.412 1.583 0.381 0.697 0.833 0.500 CA 1.200 7 residues pruned to eliminate duplicates Z: 11 8.619 1.746 0.474 0.355 0.800 0.400 CB 1.549 11 residues pruned to eliminate duplicates Z: 6 4.637 1.637 0.509 0.428 0.800 0.600 O 1.131 6 residues pruned to eliminate duplicates Z: 16 8.780 1.717 0.466 0.359 0.800 0.333 CB 1.312 10 residues pruned to eliminate duplicates Z: 15 11.662 1.972 0.065 0.897 1.000 1.000 CB 1.062 15 residues pruned to eliminate duplicates Z: 6 5.327 2.132 -0.336 0.569 1.000 0.600 CB 1.574 6 residues pruned to eliminate duplicates Z: 16 13.474 1.818 0.493 0.619 0.867 0.600 CB 1.321 16 residues pruned to eliminate duplicates Z: 19 17.008 1.974 0.360 0.741 1.000 0.611 CB 1.203 19 residues pruned to eliminate duplicates Z: 19 10.028 1.921 0.215 0.615 0.833 0.556 CB 1.090 19 residues pruned to eliminate duplicates Z: 15 14.516 2.015 0.457 0.743 0.786 0.643 CB 1.353 15 residues pruned to eliminate duplicates Z: 22 14.318 1.860 0.399 0.632 0.905 0.667 CB 1.173 22 residues pruned to eliminate duplicates Z: 16 18.091 2.056 0.405 0.743 1.000 0.667 CB 1.300 16 residues pruned to eliminate duplicates Z: 25 11.437 1.756 0.350 0.663 0.875 0.667 CB 0.967 25 residues pruned to eliminate duplicates Z: 16 12.750 1.946 0.455 0.733 0.933 0.800 CB 1.010 16 residues pruned to eliminate duplicates Z: 16 15.390 1.816 0.526 0.661 1.000 0.600 N 1.235 16 residues pruned to eliminate duplicates Z: 18 13.303 1.872 0.284 0.663 0.941 0.647 CB 1.226 18 residues pruned to eliminate duplicates Z: 18 15.017 2.006 0.311 0.753 0.824 0.706 CB 1.342 18 residues pruned to eliminate duplicates Z: 13 14.186 1.886 0.618 0.827 0.917 0.750 CB 1.103 13 residues pruned to eliminate duplicates Z: 21 20.380 1.877 0.762 0.777 0.900 0.750 CB 1.200 19 residues pruned to eliminate duplicates Z: 21 20.600 1.917 0.565 0.837 0.950 0.750 CB 1.209 21 residues pruned to eliminate duplicates Z: 21 18.737 1.903 0.448 0.827 0.900 0.750 CB 1.273 21 residues pruned to eliminate duplicates Z: 19 9.909 1.692 0.521 0.433 0.778 0.500 CB 1.250 19 residues pruned to eliminate duplicates Z: 7 6.128 1.714 0.545 0.754 0.667 0.333 CB 1.130 7 residues pruned to eliminate duplicates Z: 8 9.229 1.913 0.445 0.524 0.857 0.571 CB 1.438 8 residues pruned to eliminate duplicates Z: 8 9.520 1.888 0.323 0.511 1.000 0.714 CB 1.426 8 residues pruned to eliminate duplicates Z: 13 7.173 1.688 0.491 0.499 0.833 0.500 CB 0.988 13 residues pruned to eliminate duplicates Z: 20 9.890 1.802 0.619 0.364 0.737 0.421 CB 1.222 29 residues pruned to eliminate duplicates Z: 10 10.339 1.834 0.496 0.820 1.000 0.667 CB 0.952 10 residues pruned to eliminate duplicates Z: 8 10.427 1.939 0.323 0.859 0.857 0.857 CB 1.318 8 residues pruned to eliminate duplicates Z: 11 11.140 1.806 0.617 0.603 0.900 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 12 9.438 1.991 0.376 0.539 1.000 0.909 CB 1.000 12 residues pruned to eliminate duplicates Z: 8 9.266 2.033 0.603 0.723 1.000 0.857 CB 0.879 8 residues pruned to eliminate duplicates Z: 7 11.519 2.046 0.407 0.816 1.000 0.833 CB 1.241 7 residues pruned to eliminate duplicates Z: 6 2.753 1.631 0.344 0.294 0.800 0.200 CB 0.884 Z: 7 5.169 1.652 0.537 0.824 1.000 0.833 CB 0.627 13 residues pruned to eliminate duplicates Z: 7 5.622 1.687 0.671 0.832 1.000 0.667 CB 0.611 6 residues pruned to eliminate duplicates Z: 6 7.242 1.782 0.718 0.791 1.000 0.600 CB 0.819 7 residues pruned to eliminate duplicates Z: 6 5.268 1.494 0.571 0.542 0.800 0.400 O 1.204 6 residues pruned to eliminate duplicates Z: 10 6.645 1.741 0.343 0.338 1.000 0.667 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 7.388 1.754 0.689 0.355 0.778 0.556 CB 1.250 10 residues pruned to eliminate duplicates Z: 10 9.037 1.714 0.870 0.327 1.000 0.444 CB 1.136 10 residues pruned to eliminate duplicates Z: 6 2.780 1.285 0.422 0.385 1.000 0.200 N 0.769 6 residues pruned to eliminate duplicates Z: 10 5.369 1.746 0.368 0.226 0.778 0.111 CB 1.327 10 residues pruned to eliminate duplicates Z: 16 7.188 1.553 0.562 0.214 0.867 0.467 CB 1.236 Z: 7 5.762 1.588 0.382 0.631 1.000 0.667 N 0.948 8 residues pruned to eliminate duplicates Z: 7 7.375 1.529 0.253 0.843 1.000 1.000 N 1.170 7 residues pruned to eliminate duplicates Z: 9 5.634 1.656 0.337 0.460 0.750 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 7 5.560 1.550 0.523 0.493 1.000 0.500 CB 0.968 7 residues pruned to eliminate duplicates Z: 8 7.203 1.632 0.578 0.546 1.000 0.857 CB 1.011 8 residues pruned to eliminate duplicates Z: 10 10.476 1.852 0.723 0.688 1.000 0.667 CB 0.921 10 residues pruned to eliminate duplicates Z: 10 12.653 1.647 0.895 0.812 1.000 0.778 CB 1.030 10 residues pruned to eliminate duplicates Z: 9 11.813 1.737 0.736 0.771 0.875 0.875 N 1.245 9 residues pruned to eliminate duplicates Z: 6 5.277 1.776 0.675 0.610 0.800 0.400 CB 0.893 6 residues pruned to eliminate duplicates Z: 6 5.218 1.985 0.431 0.646 0.800 0.800 CB 0.897 6 residues pruned to eliminate duplicates Z: 7 6.756 1.831 1.005 0.516 0.833 0.500 CB 0.888 7 residues pruned to eliminate duplicates Z: 12 8.678 2.010 0.216 0.501 0.727 0.455 CB 1.469 12 residues pruned to eliminate duplicates Z: 21 12.947 1.889 0.505 0.533 0.850 0.600 CB 1.159 35 residues pruned to eliminate duplicates Z: 11 14.606 2.178 0.796 0.472 0.800 0.600 CB 1.518 Z: 7 13.520 1.914 0.702 0.776 1.000 0.833 CB 1.328 7 residues pruned to eliminate duplicates Z: 9 13.837 2.067 0.534 0.634 0.875 0.750 CB 1.554 9 residues pruned to eliminate duplicates Z: 16 17.050 1.957 0.614 0.578 0.933 0.667 CB 1.386 11 residues pruned to eliminate duplicates Z: 6 8.816 1.819 0.868 0.408 1.000 0.800 CA 1.278 6 residues pruned to eliminate duplicates Z: 9 10.249 1.870 0.661 0.288 0.875 0.625 CB 1.692 9 residues pruned to eliminate duplicates Z: 14 16.202 2.026 0.935 0.412 0.846 0.462 CB 1.486 14 residues pruned to eliminate duplicates Z: 14 17.781 2.095 0.348 0.895 1.000 0.846 CB 1.251 14 residues pruned to eliminate duplicates Z: 16 18.739 2.028 0.741 0.811 0.867 0.733 CB 1.206 16 residues pruned to eliminate duplicates Z: 16 21.237 2.074 0.465 0.891 1.000 0.733 CB 1.298 16 residues pruned to eliminate duplicates Z: 13 24.972 2.213 0.683 0.830 1.000 0.833 CB 1.456 13 residues pruned to eliminate duplicates Z: 13 17.029 2.121 0.394 0.896 1.000 0.750 CB 1.191 13 residues pruned to eliminate duplicates Z: 16 22.741 2.062 0.884 0.856 0.933 0.667 CB 1.194 16 residues pruned to eliminate duplicates Z: 15 20.311 2.144 0.410 0.884 0.929 0.643 CB 1.397 15 residues pruned to eliminate duplicates Z: 15 26.371 2.157 0.762 0.857 0.929 0.714 CB 1.472 15 residues pruned to eliminate duplicates Z: 18 19.682 1.932 0.623 0.724 0.882 0.529 CB 1.410 18 residues pruned to eliminate duplicates Z: 13 25.702 2.185 0.770 0.821 1.000 0.833 CB 1.452 14 residues pruned to eliminate duplicates Z: 16 25.594 2.003 0.668 0.907 1.000 0.867 CB 1.405 16 residues pruned to eliminate duplicates Z: 17 27.309 2.029 0.684 0.907 0.938 0.875 CB 1.515 17 residues pruned to eliminate duplicates Z: 16 25.818 2.060 0.752 0.829 1.000 0.733 CB 1.390 16 residues pruned to eliminate duplicates Z: 17 24.001 1.972 0.866 0.781 1.000 0.688 CB 1.273 16 residues pruned to eliminate duplicates Z: 13 10.975 1.835 0.738 0.589 0.750 0.417 CB 1.216 13 residues pruned to eliminate duplicates Z: 6 4.796 1.777 0.347 0.487 0.800 0.600 CB 1.134 6 residues pruned to eliminate duplicates Z: 11 6.659 1.652 0.235 0.498 1.000 0.700 CB 1.034 9 residues pruned to eliminate duplicates Z: 6 5.382 1.875 0.084 0.443 1.000 0.600 N 1.255 5 residues pruned to eliminate duplicates Z: 6 7.976 1.922 0.535 0.694 0.800 0.400 CB 1.267 6 residues pruned to eliminate duplicates Z: 7 8.626 1.771 0.508 0.537 1.000 0.500 CB 1.272 6 residues pruned to eliminate duplicates Z: 8 9.367 1.731 0.709 0.622 0.857 0.429 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 14.049 1.812 1.117 0.818 1.000 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 9 4.161 1.689 0.858 0.579 0.500 0.375 CB 0.869 9 residues pruned to eliminate duplicates Z: 8 12.210 1.865 0.549 0.849 0.857 0.714 CB 1.383 9 residues pruned to eliminate duplicates Z: 9 15.442 1.691 0.750 0.837 1.000 0.625 N 1.380 8 residues pruned to eliminate duplicates Z: 6 4.171 1.714 0.462 0.428 1.000 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 24 24.665 2.069 0.592 0.665 1.000 0.696 CB 1.340 24 residues pruned to eliminate duplicates Z: 24 25.097 2.108 0.569 0.682 1.000 0.870 CB 1.339 24 residues pruned to eliminate duplicates Z: 18 15.253 2.110 0.721 0.469 0.941 0.765 CB 1.117 18 residues pruned to eliminate duplicates Z: 24 21.782 2.076 0.513 0.675 0.957 0.783 CB 1.287 25 residues pruned to eliminate duplicates Z: 6 8.073 1.789 0.909 0.455 1.000 0.800 CB 1.107 6 residues pruned to eliminate duplicates Z: 24 24.486 2.109 0.651 0.648 1.000 0.826 CB 1.278 24 residues pruned to eliminate duplicates Z: 23 24.578 2.112 0.476 0.690 0.955 0.818 CB 1.480 22 residues pruned to eliminate duplicates Z: 17 25.259 2.047 0.607 0.782 1.000 0.750 CB 1.498 17 residues pruned to eliminate duplicates Z: 24 23.851 2.120 0.557 0.625 1.000 0.783 CB 1.339 24 residues pruned to eliminate duplicates Z: 23 20.012 2.089 0.438 0.592 0.955 0.773 CB 1.363 23 residues pruned to eliminate duplicates Z: 25 23.681 2.083 0.584 0.637 0.958 0.792 CB 1.344 25 residues pruned to eliminate duplicates Z: 14 27.712 2.026 0.845 0.911 1.000 0.846 CB 1.457 15 residues pruned to eliminate duplicates Z: 15 26.166 1.975 0.865 0.869 0.929 0.714 CB 1.494 15 residues pruned to eliminate duplicates Z: 22 27.444 2.132 0.824 0.606 0.952 0.714 CB 1.462 22 residues pruned to eliminate duplicates Z: 16 20.583 1.828 0.555 0.905 1.000 0.800 CB 1.331 16 residues pruned to eliminate duplicates Z: 26 18.677 2.014 0.696 0.523 0.880 0.640 CB 1.215 26 residues pruned to eliminate duplicates Z: 24 20.987 2.073 0.727 0.576 0.957 0.609 CB 1.187 24 residues pruned to eliminate duplicates Z: 24 27.851 2.115 0.818 0.662 1.000 0.826 CB 1.300 24 residues pruned to eliminate duplicates Z: 24 26.185 2.071 0.745 0.665 1.000 0.783 CB 1.297 23 residues pruned to eliminate duplicates Z: 15 25.448 1.952 0.768 0.844 1.000 0.643 CB 1.466 15 residues pruned to eliminate duplicates Z: 26 24.145 2.056 0.656 0.636 0.960 0.680 CB 1.300 26 residues pruned to eliminate duplicates Z: 13 15.439 1.984 0.603 0.721 1.000 0.667 CB 1.149 13 residues pruned to eliminate duplicates Z: 13 19.268 1.956 0.788 0.731 0.917 0.583 CB 1.409 13 residues pruned to eliminate duplicates Z: 15 14.361 1.927 0.614 0.845 0.929 0.500 CB 0.988 15 residues pruned to eliminate duplicates Z: 11 16.519 2.113 0.625 0.870 0.800 0.700 CB 1.387 11 residues pruned to eliminate duplicates Z: 16 15.753 1.967 0.433 0.898 0.933 0.667 CB 1.106 16 residues pruned to eliminate duplicates Z: 20 12.294 1.847 0.465 0.543 0.842 0.579 CB 1.187 20 residues pruned to eliminate duplicates Z: 11 14.855 2.028 0.498 0.876 1.000 0.800 CB 1.124 11 residues pruned to eliminate duplicates Z: 11 16.130 2.076 0.537 0.850 0.900 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 17 13.253 1.983 0.481 0.625 0.938 0.562 CB 1.069 17 residues pruned to eliminate duplicates Z: 13 17.587 2.005 0.705 0.724 0.917 0.667 CB 1.323 13 residues pruned to eliminate duplicates Z: 21 16.099 1.988 0.527 0.639 0.950 0.550 CB 1.096 21 residues pruned to eliminate duplicates Z: 23 17.447 1.936 0.694 0.626 0.864 0.455 CB 1.166 28 residues pruned to eliminate duplicates Z: 8 6.700 1.670 0.198 0.550 1.000 0.429 CB 1.205 Z: 6 6.579 1.794 0.021 0.688 1.000 0.800 CA 1.352 7 residues pruned to eliminate duplicates Z: 9 7.187 1.572 0.434 0.666 0.750 0.375 N 1.290 22 residues pruned to eliminate duplicates Z: 19 8.148 1.914 0.218 0.359 0.722 0.444 CB 1.327 19 residues pruned to eliminate duplicates Z: 14 8.029 1.858 0.443 0.293 0.769 0.462 CB 1.362 14 residues pruned to eliminate duplicates Z: 12 6.229 1.870 0.058 0.471 0.909 0.545 CB 1.075 26 residues pruned to eliminate duplicates Z: 11 9.186 1.978 0.274 0.795 0.900 0.700 CB 0.989 11 residues pruned to eliminate duplicates Z: 18 11.682 1.809 0.340 0.772 1.000 0.824 CB 0.919 16 residues pruned to eliminate duplicates Z: 14 12.995 2.005 0.239 0.904 1.000 0.923 CB 1.033 14 residues pruned to eliminate duplicates Z: 15 12.906 1.928 0.316 0.852 0.929 0.857 CB 1.082 15 residues pruned to eliminate duplicates Z: 13 6.238 1.825 0.318 0.613 0.750 0.500 CB 0.897 13 residues pruned to eliminate duplicates Z: 13 16.944 1.947 0.629 0.833 1.000 0.917 CB 1.157 13 residues pruned to eliminate duplicates Z: 14 13.510 1.875 0.544 0.803 0.923 0.846 CB 1.076 14 residues pruned to eliminate duplicates Z: 22 11.328 1.858 0.511 0.512 0.810 0.524 CB 1.074 31 residues pruned to eliminate duplicates Z: 16 17.422 1.829 0.688 0.917 0.933 0.933 CB 1.102 16 residues pruned to eliminate duplicates Z: 13 17.216 1.900 0.743 0.890 1.000 0.833 CB 1.080 13 residues pruned to eliminate duplicates Z: 13 13.066 1.923 0.473 0.810 0.917 0.833 CB 1.109 13 residues pruned to eliminate duplicates Z: 14 16.451 1.896 0.583 0.867 0.923 0.692 CB 1.205 14 residues pruned to eliminate duplicates Z: 15 15.639 1.862 0.668 0.804 0.929 0.571 CB 1.111 15 residues pruned to eliminate duplicates Z: 13 16.505 1.961 0.649 0.872 1.000 0.833 CB 1.074 13 residues pruned to eliminate duplicates Z: 15 15.310 1.884 0.637 0.836 0.929 0.786 CB 1.070 15 residues pruned to eliminate duplicates Z: 15 13.917 1.872 0.554 0.817 0.929 0.786 CB 1.045 15 residues pruned to eliminate duplicates Z: 15 17.972 1.863 0.785 0.871 1.000 0.857 CB 1.053 14 residues pruned to eliminate duplicates Z: 8 8.429 1.803 0.556 0.466 0.857 0.714 CB 1.371 8 residues pruned to eliminate duplicates Z: 11 7.734 1.824 0.606 0.255 0.800 0.600 CB 1.382 11 residues pruned to eliminate duplicates Z: 15 16.931 2.047 0.902 0.482 0.786 0.500 CB 1.506 14 residues pruned to eliminate duplicates Z: 12 16.192 1.908 0.814 0.646 0.818 0.636 CB 1.504 31 residues pruned to eliminate duplicates Z: 12 12.921 1.949 0.548 0.660 0.818 0.636 CB 1.360 12 residues pruned to eliminate duplicates Z: 16 17.460 2.006 0.509 0.540 0.933 0.800 CB 1.534 16 residues pruned to eliminate duplicates Z: 16 18.409 2.069 0.492 0.579 0.867 0.800 CB 1.648 16 residues pruned to eliminate duplicates Z: 17 19.264 1.980 0.660 0.563 0.938 0.562 CB 1.470 17 residues pruned to eliminate duplicates Z: 14 16.823 1.847 0.615 0.816 1.000 0.692 CB 1.189 14 residues pruned to eliminate duplicates Z: 18 18.818 1.991 0.839 0.550 0.824 0.529 CB 1.442 17 residues pruned to eliminate duplicates Z: 11 16.784 1.993 0.952 0.824 0.900 0.800 CB 1.145 11 residues pruned to eliminate duplicates Z: 17 22.340 2.026 0.734 0.643 0.875 0.625 CB 1.590 17 residues pruned to eliminate duplicates Z: 9 9.711 1.718 0.630 0.639 1.000 0.375 CB 1.077 9 residues pruned to eliminate duplicates Z: 20 22.672 1.961 0.835 0.579 0.947 0.368 N 1.414 20 residues pruned to eliminate duplicates Z: 23 16.765 1.860 0.577 0.598 0.864 0.409 CB 1.285 23 residues pruned to eliminate duplicates Z: 24 20.907 1.851 0.578 0.668 0.913 0.696 CB 1.399 24 residues pruned to eliminate duplicates Z: 10 8.265 1.579 0.454 0.827 0.889 0.889 O 1.017 10 residues pruned to eliminate duplicates Z: 15 3.819 1.487 0.542 0.300 0.643 0.357 CB 0.865 15 residues pruned to eliminate duplicates Z: 23 11.514 1.777 0.451 0.413 0.818 0.455 N 1.274 23 residues pruned to eliminate duplicates Z: 27 11.889 1.794 0.414 0.420 0.885 0.308 CB 1.129 10 residues pruned to eliminate duplicates Z: 13 9.947 1.802 0.432 0.536 0.833 0.417 CB 1.289 12 residues pruned to eliminate duplicates Z: 14 11.219 1.818 0.344 0.688 0.923 0.462 CB 1.161 12 residues pruned to eliminate duplicates Z: 10 11.723 1.919 0.406 0.790 0.889 0.667 CB 1.263 10 residues pruned to eliminate duplicates Z: 12 8.410 1.843 0.460 0.556 0.636 0.273 CB 1.403 12 residues pruned to eliminate duplicates Z: 11 8.552 1.810 0.269 0.545 0.900 0.300 N 1.252 11 residues pruned to eliminate duplicates Z: 15 10.526 1.785 0.325 0.539 0.929 0.286 CB 1.233 15 residues pruned to eliminate duplicates Z: 18 12.843 1.880 0.489 0.573 0.882 0.588 CB 1.175 14 residues pruned to eliminate duplicates Z: 12 14.063 1.853 0.539 0.703 0.818 0.636 N 1.510 12 residues pruned to eliminate duplicates Z: 15 11.461 1.857 0.410 0.575 0.857 0.429 CB 1.269 15 residues pruned to eliminate duplicates Z: 13 13.500 1.739 0.477 0.701 1.000 0.583 N 1.263 16 residues pruned to eliminate duplicates Z: 12 13.688 1.853 0.388 0.772 0.909 0.727 CB 1.387 12 residues pruned to eliminate duplicates Z: 16 12.972 1.905 0.354 0.572 0.867 0.400 CB 1.397 16 residues pruned to eliminate duplicates Z: 29 12.552 1.867 0.398 0.432 0.750 0.357 CB 1.300 16 residues pruned to eliminate duplicates Z: 6 3.821 2.023 0.198 0.344 0.800 0.200 CB 1.044 Z: 7 3.489 1.481 -0.039 0.424 0.833 0.500 N 1.300 Z: 7 12.325 1.626 0.958 0.692 1.000 0.667 N 1.325 8 residues pruned to eliminate duplicates Z: 8 7.771 1.582 0.680 0.466 1.000 0.429 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 7.175 1.489 0.681 0.683 0.833 0.333 N 1.187 7 residues pruned to eliminate duplicates Z: 6 10.824 1.668 0.986 0.727 1.000 0.600 CB 1.191 7 residues pruned to eliminate duplicates Z: 7 10.263 1.571 0.862 0.651 1.000 0.333 N 1.245 6 residues pruned to eliminate duplicates Z: 8 10.991 1.648 0.777 0.600 1.000 0.571 N 1.289 8 residues pruned to eliminate duplicates Z: 10 5.812 1.443 0.403 0.659 0.889 0.778 N 0.929 10 residues pruned to eliminate duplicates Z: 15 11.122 1.733 0.447 0.688 0.857 0.643 CB 1.164 15 residues pruned to eliminate duplicates Z: 11 6.721 1.520 0.478 0.629 0.900 0.600 N 0.931 11 residues pruned to eliminate duplicates Z: 8 7.028 1.809 0.054 0.648 1.000 0.857 CB 1.214 8 residues pruned to eliminate duplicates Z: 15 11.456 1.653 0.449 0.670 0.929 0.714 CB 1.177 15 residues pruned to eliminate duplicates Z: 14 15.048 1.721 0.496 0.699 1.000 0.615 CB 1.351 14 residues pruned to eliminate duplicates Z: 13 14.358 1.870 0.385 0.791 0.917 0.750 CB 1.353 14 residues pruned to eliminate duplicates Z: 11 10.367 1.890 0.094 0.863 1.000 0.900 CB 1.163 11 residues pruned to eliminate duplicates Z: 12 16.634 1.855 0.445 0.895 1.000 0.909 CB 1.342 12 residues pruned to eliminate duplicates Z: 13 17.049 1.854 0.422 0.894 1.000 0.917 CB 1.338 12 residues pruned to eliminate duplicates Z: 12 11.684 1.724 0.426 0.845 0.909 0.818 CB 1.173 12 residues pruned to eliminate duplicates Z: 19 18.548 1.862 0.613 0.739 1.000 0.833 CB 1.175 32 residues pruned to eliminate duplicates Z: 12 12.720 1.847 0.492 0.714 1.000 0.909 CB 1.146 12 residues pruned to eliminate duplicates Z: 21 20.045 1.851 0.569 0.645 1.000 0.700 CB 1.348 20 residues pruned to eliminate duplicates Z: 6 5.087 1.429 1.000 0.269 1.000 0.800 N 1.035 6 residues pruned to eliminate duplicates Z: 21 21.116 1.858 0.559 0.692 1.000 0.750 CB 1.367 21 residues pruned to eliminate duplicates Z: 17 21.517 2.011 0.578 0.732 0.875 0.812 CB 1.572 17 residues pruned to eliminate duplicates Z: 23 23.415 1.992 0.504 0.568 1.000 0.682 CB 1.561 18 residues pruned to eliminate duplicates Z: 14 22.085 2.164 0.250 0.837 1.000 0.923 CB 1.693 14 residues pruned to eliminate duplicates Z: 24 21.453 1.963 0.371 0.604 0.957 0.696 CB 1.573 21 residues pruned to eliminate duplicates Z: 11 20.960 2.229 0.387 0.804 1.000 0.700 CB 1.645 11 residues pruned to eliminate duplicates Z: 24 19.508 1.980 0.367 0.528 0.957 0.696 CB 1.528 24 residues pruned to eliminate duplicates Z: 21 22.860 2.089 0.478 0.585 0.900 0.600 CB 1.695 21 residues pruned to eliminate duplicates Z: 21 23.047 2.009 0.484 0.574 0.950 0.700 O 1.695 21 residues pruned to eliminate duplicates Z: 20 24.838 2.114 0.555 0.578 0.947 0.737 CB 1.697 20 residues pruned to eliminate duplicates Z: 29 19.845 1.862 0.592 0.462 0.929 0.571 CB 1.416 29 residues pruned to eliminate duplicates Z: 23 19.663 1.966 0.419 0.519 0.909 0.636 CB 1.623 23 residues pruned to eliminate duplicates Z: 23 19.348 2.001 0.376 0.527 0.955 0.727 CB 1.528 23 residues pruned to eliminate duplicates Z: 24 18.830 1.976 0.230 0.567 1.000 0.696 CB 1.514 24 residues pruned to eliminate duplicates Z: 10 11.524 1.813 0.448 0.779 0.889 0.889 CB 1.287 10 residues pruned to eliminate duplicates Z: 9 12.676 1.904 0.171 0.852 1.000 0.875 N 1.487 9 residues pruned to eliminate duplicates Z: 11 10.641 1.833 0.492 0.586 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 10 11.326 1.920 0.563 0.674 0.889 0.778 CB 1.206 10 residues pruned to eliminate duplicates Z: 10 11.654 1.989 0.574 0.628 0.778 0.444 CB 1.414 10 residues pruned to eliminate duplicates Z: 34 13.811 1.823 0.549 0.399 0.788 0.515 CB 1.202 31 residues pruned to eliminate duplicates Z: 10 14.775 1.817 0.452 0.858 1.000 0.778 N 1.375 10 residues pruned to eliminate duplicates Z: 21 10.784 1.883 0.421 0.428 0.850 0.700 CB 1.141 21 residues pruned to eliminate duplicates Z: 27 17.037 1.939 0.631 0.497 0.846 0.654 CB 1.252 27 residues pruned to eliminate duplicates Z: 29 14.413 1.857 0.522 0.462 0.786 0.571 CB 1.274 29 residues pruned to eliminate duplicates Z: 33 16.682 1.867 0.438 0.551 0.844 0.625 CB 1.239 33 residues pruned to eliminate duplicates Z: 16 10.387 1.831 0.535 0.480 0.800 0.467 CB 1.218 16 residues pruned to eliminate duplicates Z: 23 11.957 1.893 0.208 0.521 0.909 0.591 CB 1.201 23 residues pruned to eliminate duplicates Z: 16 8.506 1.883 0.400 0.351 0.800 0.467 CB 1.224 16 residues pruned to eliminate duplicates Z: 19 8.680 1.792 0.325 0.380 0.778 0.444 CB 1.260 19 residues pruned to eliminate duplicates Z: 10 7.758 1.786 0.490 0.377 0.889 0.556 N 1.246 10 residues pruned to eliminate duplicates Z: 23 18.017 1.930 0.476 0.565 0.909 0.773 CB 1.392 23 residues pruned to eliminate duplicates Z: 18 10.678 1.925 0.296 0.393 0.882 0.529 CB 1.316 18 residues pruned to eliminate duplicates Z: 15 10.941 1.935 0.472 0.388 0.786 0.571 CB 1.470 15 residues pruned to eliminate duplicates Z: 14 11.117 1.858 0.556 0.435 0.846 0.538 CB 1.348 14 residues pruned to eliminate duplicates Z: 17 11.205 1.890 0.522 0.361 0.875 0.500 CB 1.293 17 residues pruned to eliminate duplicates Z: 9 4.585 1.866 0.216 0.343 0.750 0.250 CB 1.130 9 residues pruned to eliminate duplicates Z: 22 18.878 1.930 0.500 0.599 0.905 0.667 CB 1.431 22 residues pruned to eliminate duplicates Z: 19 14.596 1.931 0.521 0.530 0.889 0.611 CB 1.279 19 residues pruned to eliminate duplicates Z: 23 21.290 1.987 0.518 0.650 0.909 0.727 CB 1.440 23 residues pruned to eliminate duplicates Z: 24 20.266 1.927 0.402 0.693 0.957 0.783 CB 1.370 24 residues pruned to eliminate duplicates Z: 22 17.402 1.894 0.593 0.581 0.857 0.714 CB 1.359 22 residues pruned to eliminate duplicates Z: 27 20.866 1.916 0.554 0.636 0.923 0.731 CB 1.310 27 residues pruned to eliminate duplicates Z: 33 16.993 1.858 0.541 0.563 0.875 0.500 CB 1.128 33 residues pruned to eliminate duplicates Z: 18 13.520 1.959 0.267 0.639 0.882 0.647 CB 1.315 18 residues pruned to eliminate duplicates Z: 35 18.203 1.835 0.514 0.561 0.853 0.529 CB 1.242 35 residues pruned to eliminate duplicates Z: 14 13.546 1.817 0.457 0.667 1.000 0.538 CB 1.217 14 residues pruned to eliminate duplicates Z: 16 18.247 1.913 0.669 0.880 0.933 0.667 CB 1.145 16 residues pruned to eliminate duplicates Z: 36 20.476 1.901 0.564 0.605 0.914 0.543 CB 1.152 36 residues pruned to eliminate duplicates Z: 14 12.009 1.869 0.420 0.830 0.846 0.846 CB 1.115 14 residues pruned to eliminate duplicates Z: 25 19.552 1.861 0.575 0.616 0.958 0.583 CB 1.273 32 residues pruned to eliminate duplicates Z: 18 16.779 1.843 0.488 0.885 0.882 0.529 CB 1.214 18 residues pruned to eliminate duplicates Z: 35 16.474 1.804 0.532 0.524 0.912 0.529 CB 1.095 25 residues pruned to eliminate duplicates Z: 17 13.420 1.849 0.402 0.671 0.875 0.625 CB 1.263 17 residues pruned to eliminate duplicates Z: 22 13.222 1.876 0.402 0.609 0.857 0.429 CB 1.154 22 residues pruned to eliminate duplicates Z: 28 9.959 1.790 0.425 0.365 0.741 0.370 CB 1.172 28 residues pruned to eliminate duplicates Z: 7 5.105 1.926 0.317 0.450 0.667 0.500 CB 1.297 7 residues pruned to eliminate duplicates Z: 12 6.540 2.021 0.368 0.464 0.545 0.455 CB 1.357 12 residues pruned to eliminate duplicates Z: 27 11.125 1.799 0.494 0.459 0.769 0.500 CB 1.100 27 residues pruned to eliminate duplicates Z: 19 7.186 1.836 0.383 0.309 0.722 0.444 CB 1.141 27 residues pruned to eliminate duplicates Z: 7 2.835 1.376 0.523 0.480 0.667 0.500 N 0.845 6 residues pruned to eliminate duplicates Z: 7 5.719 1.835 0.127 0.649 1.000 0.667 N 0.983 7 residues pruned to eliminate duplicates Z: 17 14.289 1.807 0.331 0.741 0.938 0.812 CB 1.277 18 residues pruned to eliminate duplicates Z: 16 15.247 1.832 0.414 0.788 0.867 0.733 CB 1.361 16 residues pruned to eliminate duplicates Z: 7 10.470 2.053 0.846 0.620 0.667 0.500 N 1.510 7 residues pruned to eliminate duplicates Z: 13 15.639 1.792 0.650 0.622 1.000 0.500 CB 1.360 13 residues pruned to eliminate duplicates Z: 14 12.105 1.747 0.359 0.689 0.923 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 14 11.309 1.874 0.380 0.536 0.846 0.462 CB 1.384 14 residues pruned to eliminate duplicates Z: 19 12.358 1.784 0.379 0.638 0.833 0.500 CB 1.248 14 residues pruned to eliminate duplicates Z: 14 13.678 1.874 0.444 0.816 1.000 0.769 CB 1.065 14 residues pruned to eliminate duplicates Z: 12 11.721 1.769 0.407 0.664 1.000 0.455 CB 1.220 12 residues pruned to eliminate duplicates Z: 15 12.373 1.793 0.436 0.689 0.786 0.714 CB 1.375 15 residues pruned to eliminate duplicates Z: 15 11.559 1.818 0.494 0.610 0.786 0.500 CB 1.305 15 residues pruned to eliminate duplicates Z: 11 8.964 1.735 0.165 0.696 0.900 0.500 N 1.303 11 residues pruned to eliminate duplicates 6 1.701 1.261 0.570 0.454 0.800 0.400 CB 0.503 ? Z: 13 10.018 1.983 0.570 0.271 0.833 0.417 CB 1.445 21 residues pruned to eliminate duplicates Z: 6 4.914 1.504 1.241 0.560 1.000 0.600 CB 0.615 6 residues pruned to eliminate duplicates Z: 11 10.416 2.052 0.326 0.238 1.000 0.400 CB 1.641 11 residues pruned to eliminate duplicates Z: 13 9.593 1.989 0.308 0.300 0.833 0.417 CB 1.597 13 residues pruned to eliminate duplicates Z: 12 12.954 2.061 0.488 0.423 0.818 0.455 CB 1.687 12 residues pruned to eliminate duplicates Z: 14 9.363 1.930 0.401 0.485 0.769 0.538 CB 1.268 14 residues pruned to eliminate duplicates Z: 10 9.566 2.077 0.138 0.527 0.889 0.667 CB 1.478 10 residues pruned to eliminate duplicates Z: 18 9.629 1.906 0.464 0.292 0.765 0.294 CB 1.382 18 residues pruned to eliminate duplicates Z: 12 15.614 1.940 0.626 0.566 1.000 0.818 CB 1.400 11 residues pruned to eliminate duplicates Z: 6 2.194 1.733 -0.278 0.449 0.800 0.800 CB 1.032 6 residues pruned to eliminate duplicates Z: 9 8.723 2.038 0.326 0.548 0.750 0.750 CB 1.452 9 residues pruned to eliminate duplicates Z: 11 13.267 1.918 0.470 0.440 1.000 0.800 N 1.582 11 residues pruned to eliminate duplicates Z: 10 11.484 2.038 0.346 0.495 0.889 0.556 N 1.577 10 residues pruned to eliminate duplicates Z: 9 7.987 1.832 0.868 0.548 0.750 0.125 CB 1.050 9 residues pruned to eliminate duplicates Z: 7 10.242 1.836 0.692 0.546 0.833 0.500 N 1.544 7 residues pruned to eliminate duplicates Z: 11 18.225 2.062 0.770 0.893 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 14 12.303 1.892 0.673 0.830 0.923 0.615 CB 0.878 14 residues pruned to eliminate duplicates Z: 13 19.626 1.955 0.942 0.733 0.917 0.583 N 1.320 13 residues pruned to eliminate duplicates Z: 17 18.791 1.906 0.832 0.596 1.000 0.500 CB 1.227 19 residues pruned to eliminate duplicates Z: 12 18.457 2.108 0.512 0.877 1.000 0.818 CB 1.268 12 residues pruned to eliminate duplicates Z: 14 16.369 1.968 0.766 0.774 0.923 0.846 CB 1.111 14 residues pruned to eliminate duplicates Z: 13 9.748 1.786 0.693 0.481 0.750 0.417 CB 1.265 13 residues pruned to eliminate duplicates Z: 17 13.728 1.854 0.732 0.555 0.812 0.625 CB 1.246 17 residues pruned to eliminate duplicates Z: 15 18.130 1.977 0.674 0.628 0.929 0.500 CB 1.398 15 residues pruned to eliminate duplicates Z: 7 3.506 1.475 0.679 0.216 0.667 0.333 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 6.605 1.689 0.926 0.441 0.750 0.500 CB 1.017 9 residues pruned to eliminate duplicates Z: 12 7.723 1.705 0.415 0.310 0.818 0.455 CA 1.456 12 residues pruned to eliminate duplicates Z: 21 13.494 1.835 0.349 0.594 0.900 0.700 CB 1.238 31 residues pruned to eliminate duplicates Z: 13 12.594 1.829 0.595 0.580 0.750 0.667 CB 1.538 13 residues pruned to eliminate duplicates Z: 24 13.532 1.795 0.339 0.523 0.870 0.522 CB 1.320 24 residues pruned to eliminate duplicates Z: 16 15.680 1.871 0.394 0.695 0.867 0.667 O 1.499 16 residues pruned to eliminate duplicates Z: 14 12.947 1.925 0.322 0.599 0.769 0.615 CB 1.669 14 residues pruned to eliminate duplicates Z: 16 18.213 1.908 0.388 0.751 0.933 0.733 O 1.520 16 residues pruned to eliminate duplicates Z: 15 12.055 1.931 0.361 0.564 0.714 0.571 N 1.614 15 residues pruned to eliminate duplicates Z: 20 15.349 1.827 0.626 0.592 0.789 0.526 CB 1.374 20 residues pruned to eliminate duplicates Z: 30 20.879 1.871 0.577 0.573 0.966 0.655 CB 1.268 14 residues pruned to eliminate duplicates Z: 15 18.655 1.786 0.658 0.912 1.000 1.000 CB 1.192 15 residues pruned to eliminate duplicates Z: 19 12.246 1.841 0.230 0.495 0.889 0.611 CB 1.442 19 residues pruned to eliminate duplicates Z: 22 10.581 1.791 0.402 0.435 0.905 0.429 CB 1.087 22 residues pruned to eliminate duplicates Z: 18 5.261 1.782 0.518 0.251 0.765 0.529 CB 0.822 453 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 16 D: 21 E: 8 F: 8 G: 6 H: 9 I: 8 J: 6 K: 14 L: 17 M: 9 N: 9 O: 25 P: 44 Q: 24 R: 29 S: 8 T: 21 U: 22 V: 60 W: 21 X: 25 Y: 28 CC for partial structure against native data = 29.73 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.699, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.806, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.820, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.834, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.837, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.836, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.835, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.833, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2808 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 517 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 21.353 1.957 0.642 0.827 1.000 0.688 CB 1.252 B: 10 18.281 1.909 0.525 0.883 1.000 0.778 CB 1.514 C: 7 8.112 1.596 0.471 0.587 1.000 0.667 N 1.298 D: 17 20.773 2.001 0.410 0.910 1.000 0.938 CB 1.306 17 residues pruned to eliminate duplicates E: 20 17.729 1.893 0.259 0.838 1.000 0.789 CB 1.275 F: 14 23.302 1.922 0.607 0.876 1.000 0.769 CB 1.521 G: 12 11.114 1.838 0.788 0.717 0.909 0.636 CB 0.921 H: 7 5.723 1.814 0.586 0.523 0.667 0.500 N 1.191 I: 16 13.772 1.941 0.285 0.867 0.933 0.933 CB 1.118 J: 22 18.684 1.933 0.483 0.622 0.952 0.571 CB 1.331 17 residues pruned to eliminate duplicates K: 6 5.367 1.786 0.314 0.636 0.800 0.600 N 1.125 L: 45 19.307 1.851 0.575 0.506 0.818 0.477 CB 1.213 M: 18 17.838 1.948 0.462 0.857 0.882 0.824 CB 1.269 18 residues pruned to eliminate duplicates N: 9 8.808 1.636 0.403 0.738 1.000 0.750 CA 1.095 O: 9 13.426 2.006 0.638 0.640 0.875 0.500 CB 1.449 8 residues pruned to eliminate duplicates P: 6 5.430 1.961 0.489 0.533 0.600 0.600 CB 1.342 7 residues pruned to eliminate duplicates Q: 20 15.150 1.839 0.317 0.640 0.947 0.842 CB 1.329 R: 12 9.319 1.722 0.484 0.583 1.000 0.545 CB 1.015 S: 14 17.109 1.839 0.440 0.896 1.000 0.923 CB 1.284 14 residues pruned to eliminate duplicates T: 9 13.295 1.754 0.492 0.873 1.000 0.875 CB 1.309 U: 8 9.087 1.798 0.464 0.851 0.857 0.857 CB 1.127 V: 9 13.319 1.907 0.610 0.808 0.875 0.750 O 1.340 9 residues pruned to eliminate duplicates W: 12 8.131 1.920 0.546 0.309 0.636 0.455 N 1.604 X: 12 9.999 1.915 0.513 0.503 0.727 0.455 CB 1.427 12 residues pruned to eliminate duplicates Y: 7 9.351 2.072 0.273 0.858 1.000 0.833 CB 1.065 Z: 12 15.043 2.103 0.565 0.503 0.909 0.727 CB 1.512 9 residues pruned to eliminate duplicates Z: 10 10.463 1.634 0.496 0.846 0.889 0.889 CB 1.192 10 residues pruned to eliminate duplicates Z: 13 20.335 1.923 0.682 0.831 1.000 0.500 CB 1.363 7 residues pruned to eliminate duplicates Z: 14 7.943 1.590 0.810 0.396 0.692 0.462 CB 1.235 14 residues pruned to eliminate duplicates Z: 13 11.860 1.960 0.518 0.794 0.917 0.583 CB 0.970 13 residues pruned to eliminate duplicates Z: 10 13.835 2.044 0.707 0.867 0.889 0.778 CB 1.088 Z: 7 5.410 1.595 0.167 0.667 0.833 0.667 N 1.221 Z: 6 4.261 2.234 0.757 0.818 0.800 0.800 CB 0.460 Z: 17 19.454 1.905 0.396 0.894 1.000 0.875 CB 1.311 10 residues pruned to eliminate duplicates Z: 6 9.392 1.863 0.634 0.700 1.000 0.600 N 1.150 Z: 8 10.203 1.595 0.852 0.810 0.857 0.571 O 1.162 8 residues pruned to eliminate duplicates Z: 19 15.782 1.966 0.260 0.821 0.944 0.611 CB 1.204 18 residues pruned to eliminate duplicates Z: 11 6.211 2.023 0.187 0.415 0.800 0.500 CB 1.117 Z: 11 10.068 1.796 0.607 0.482 0.800 0.600 CB 1.404 7 residues pruned to eliminate duplicates Z: 13 12.868 1.804 0.576 0.829 1.000 0.917 CB 0.983 13 residues pruned to eliminate duplicates Z: 6 5.218 1.929 0.369 0.860 1.000 0.800 CB 0.650 6 residues pruned to eliminate duplicates Z: 13 13.448 1.880 0.450 0.779 0.917 0.667 CB 1.215 12 residues pruned to eliminate duplicates Z: 9 9.670 1.838 0.736 0.717 0.625 0.500 N 1.409 Z: 12 23.384 2.013 0.858 0.884 1.000 0.909 CB 1.362 12 residues pruned to eliminate duplicates Z: 15 16.888 2.031 0.575 0.869 0.929 0.857 CB 1.109 15 residues pruned to eliminate duplicates Z: 15 15.896 1.917 0.271 0.912 1.000 0.929 CB 1.235 15 residues pruned to eliminate duplicates Z: 8 12.920 1.610 0.701 0.782 1.000 0.571 N 1.391 Z: 16 16.609 1.930 0.440 0.913 1.000 1.000 CB 1.092 17 residues pruned to eliminate duplicates Z: 6 4.160 1.950 0.341 0.642 1.000 1.000 CB 0.623 Z: 16 18.723 2.023 0.526 0.869 0.933 0.733 CB 1.226 16 residues pruned to eliminate duplicates Z: 12 12.325 2.039 0.257 0.859 0.909 0.818 CB 1.173 12 residues pruned to eliminate duplicates Z: 18 7.086 1.792 0.208 0.265 0.882 0.412 CB 1.175 8 residues pruned to eliminate duplicates Z: 14 8.706 1.890 0.571 0.450 0.846 0.692 CB 1.011 14 residues pruned to eliminate duplicates Z: 6 3.413 1.632 0.400 0.323 0.800 0.400 CB 1.014 Z: 15 23.246 1.944 0.863 0.902 1.000 0.786 CB 1.223 Z: 23 21.604 2.068 0.499 0.681 0.955 0.864 CB 1.318 15 residues pruned to eliminate duplicates Z: 8 3.904 1.761 0.458 0.388 0.714 0.429 CB 0.906 7 residues pruned to eliminate duplicates Z: 13 6.973 1.685 0.295 0.468 1.000 0.417 CB 0.953 13 residues pruned to eliminate duplicates Z: 10 4.418 1.898 0.051 0.909 1.000 1.000 CB 0.524 Z: 10 12.414 1.972 0.643 0.554 0.778 0.667 N 1.558 10 residues pruned to eliminate duplicates Z: 14 12.816 1.628 0.292 0.808 1.000 0.769 CB 1.291 14 residues pruned to eliminate duplicates Z: 20 17.812 1.882 0.431 0.868 0.947 0.947 CB 1.171 20 residues pruned to eliminate duplicates Z: 10 12.267 1.650 0.713 0.850 0.889 0.778 N 1.206 10 residues pruned to eliminate duplicates Z: 7 7.700 1.654 0.326 0.621 1.000 0.667 CB 1.279 Z: 6 6.376 1.650 0.297 0.848 1.000 1.000 CB 0.988 7 residues pruned to eliminate duplicates Z: 13 6.014 1.590 0.356 0.333 0.750 0.417 CB 1.290 Z: 12 11.812 1.959 0.198 0.761 1.000 0.636 CB 1.203 12 residues pruned to eliminate duplicates Z: 18 15.244 1.746 0.866 0.877 1.000 0.588 CB 0.824 18 residues pruned to eliminate duplicates Z: 12 4.911 1.504 0.169 0.349 0.909 0.545 CB 1.091 Z: 10 11.186 1.802 0.463 0.628 1.000 0.778 CB 1.254 12 residues pruned to eliminate duplicates Z: 10 5.941 1.940 0.625 0.301 0.667 0.556 CB 1.176 10 residues pruned to eliminate duplicates Z: 6 3.574 1.711 -0.254 0.785 1.000 0.800 CB 0.974 Z: 9 10.533 1.738 0.489 0.873 1.000 0.625 CB 1.049 10 residues pruned to eliminate duplicates Z: 13 21.121 1.969 0.516 0.894 1.000 0.833 CB 1.465 13 residues pruned to eliminate duplicates Z: 14 18.270 1.957 0.396 0.903 1.000 0.923 CB 1.322 14 residues pruned to eliminate duplicates Z: 9 4.131 1.745 0.005 0.365 0.750 0.500 N 1.284 Z: 10 15.268 1.835 0.515 0.870 1.000 0.889 N 1.337 10 residues pruned to eliminate duplicates Z: 8 11.489 1.724 0.543 0.735 1.000 0.571 O 1.322 3 residues pruned to eliminate duplicates Z: 10 11.021 1.958 0.671 0.728 0.778 0.556 CB 1.175 10 residues pruned to eliminate duplicates Z: 10 11.210 1.528 0.550 0.880 1.000 0.778 O 1.144 Z: 16 15.462 1.901 0.415 0.920 0.933 0.867 CB 1.120 16 residues pruned to eliminate duplicates Z: 13 13.483 1.970 0.405 0.813 0.917 0.750 CB 1.169 13 residues pruned to eliminate duplicates Z: 8 10.843 1.925 0.476 0.738 0.857 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 7 3.592 1.826 0.487 0.407 0.500 0.500 CB 1.191 Z: 14 13.441 1.872 0.504 0.825 0.923 0.769 CB 1.083 14 residues pruned to eliminate duplicates Z: 11 13.031 1.941 0.572 0.893 0.900 0.900 CB 1.077 11 residues pruned to eliminate duplicates Z: 15 19.088 1.910 0.766 0.874 0.929 0.786 CB 1.186 15 residues pruned to eliminate duplicates Z: 8 4.257 1.886 0.548 0.302 0.714 0.429 CB 0.961 Z: 6 4.583 1.353 0.503 0.447 1.000 0.600 O 1.065 Z: 6 2.753 1.826 0.544 0.306 0.600 0.600 CB 0.904 Z: 11 8.864 1.890 0.677 0.615 0.900 0.700 CB 0.881 12 residues pruned to eliminate duplicates Z: 11 5.180 1.644 0.570 0.371 0.700 0.300 CB 1.042 Z: 11 14.987 1.862 0.402 0.785 0.900 0.800 CB 1.570 11 residues pruned to eliminate duplicates Z: 8 4.997 1.531 0.362 0.548 1.000 0.714 CB 0.864 Z: 15 22.234 1.911 0.613 0.896 1.000 0.857 CB 1.381 15 residues pruned to eliminate duplicates 7 1.927 1.348 0.056 0.377 0.833 0.500 N 0.756 ? Z: 10 8.761 2.032 0.438 0.462 0.778 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 12 12.916 1.550 0.638 0.792 1.000 0.727 N 1.188 9 residues pruned to eliminate duplicates Z: 7 5.552 1.610 0.491 0.539 0.833 0.333 N 1.091 Z: 13 6.780 1.701 0.660 0.317 0.750 0.583 CB 1.130 11 residues pruned to eliminate duplicates Z: 9 6.977 1.532 0.376 0.604 0.875 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 13 8.747 1.856 0.650 0.303 0.750 0.583 CB 1.369 Z: 8 11.830 1.856 0.439 0.785 0.857 0.571 CB 1.520 8 residues pruned to eliminate duplicates Z: 9 10.824 1.607 0.352 0.855 1.000 0.750 O 1.300 8 residues pruned to eliminate duplicates Z: 16 7.018 1.881 0.151 0.314 0.867 0.533 CB 1.186 17 residues pruned to eliminate duplicates Z: 9 3.894 1.585 0.665 0.357 0.875 0.750 CB 0.696 Z: 9 8.140 1.624 0.273 0.814 1.000 0.625 CB 1.059 Z: 13 15.937 1.752 0.683 0.757 0.917 0.667 N 1.353 13 residues pruned to eliminate duplicates Z: 20 17.995 2.052 0.624 0.520 0.895 0.789 CB 1.357 20 residues pruned to eliminate duplicates Z: 15 16.577 1.873 0.541 0.795 0.929 0.643 CB 1.277 4 residues pruned to eliminate duplicates Z: 6 3.205 1.328 1.128 0.358 0.800 0.600 N 0.739 Z: 6 2.625 1.307 0.522 0.251 1.000 0.200 CB 0.785 Z: 16 8.203 1.733 0.408 0.292 0.800 0.400 N 1.369 Z: 9 5.545 1.979 0.274 0.828 0.875 0.750 CB 0.669 Z: 6 4.516 1.587 0.460 0.406 0.800 0.400 CB 1.202 6 1.913 1.412 -0.047 0.491 0.800 0.600 CB 0.802 ? Z: 11 5.304 1.655 0.153 0.414 0.700 0.400 CB 1.374 11 residues pruned to eliminate duplicates Z: 13 13.940 1.758 0.285 0.863 1.000 0.917 CB 1.306 14 residues pruned to eliminate duplicates Z: 7 3.917 1.533 0.016 0.901 1.000 1.000 CB 0.732 7 residues pruned to eliminate duplicates Z: 9 7.180 1.599 0.140 0.818 1.000 0.750 CB 1.057 9 residues pruned to eliminate duplicates Z: 10 10.320 2.015 0.763 0.784 0.889 0.222 CB 0.848 10 residues pruned to eliminate duplicates 6 1.903 1.930 1.008 0.800 0.600 0.400 CB 0.282 ? Z: 14 5.720 1.752 0.465 0.350 0.769 0.462 CB 0.946 Z: 15 17.880 1.861 0.597 0.829 0.857 0.571 N 1.412 27 residues pruned to eliminate duplicates Z: 10 17.928 2.002 0.782 0.821 0.889 0.778 CB 1.426 14 residues pruned to eliminate duplicates Z: 13 16.392 1.931 0.357 0.718 0.917 0.917 O 1.617 13 residues pruned to eliminate duplicates Z: 6 2.790 1.595 0.353 0.484 0.800 0.600 CB 0.734 Z: 17 19.654 1.996 0.476 0.781 0.938 0.750 CB 1.389 17 residues pruned to eliminate duplicates Z: 18 15.063 1.669 0.585 0.754 0.882 0.471 CB 1.248 16 residues pruned to eliminate duplicates Z: 9 10.582 1.703 0.817 0.827 0.875 0.500 N 1.042 9 residues pruned to eliminate duplicates Z: 7 4.880 1.712 0.024 0.517 0.833 0.500 N 1.341 Z: 13 16.251 1.884 0.245 0.895 1.000 0.833 CB 1.434 13 residues pruned to eliminate duplicates Z: 11 6.017 1.763 0.243 0.374 0.700 0.300 N 1.420 11 residues pruned to eliminate duplicates Z: 18 12.490 1.823 0.416 0.790 0.882 0.824 CB 1.031 18 residues pruned to eliminate duplicates Z: 16 16.435 1.790 0.499 0.814 0.933 0.867 CB 1.290 16 residues pruned to eliminate duplicates Z: 7 2.665 1.444 0.163 0.408 0.667 0.333 CB 1.070 7 residues pruned to eliminate duplicates Z: 17 22.922 1.887 0.475 0.887 1.000 0.875 CB 1.485 17 residues pruned to eliminate duplicates Z: 9 12.953 1.932 0.659 0.436 1.000 0.625 CB 1.527 7 residues pruned to eliminate duplicates Z: 6 3.226 1.548 0.360 0.412 0.600 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 12 10.806 1.770 0.781 0.459 0.909 0.545 CB 1.185 10 residues pruned to eliminate duplicates Z: 12 5.707 1.532 0.407 0.770 0.909 0.455 CB 0.692 Z: 8 8.601 1.583 0.561 0.828 1.000 0.857 N 0.990 8 residues pruned to eliminate duplicates Z: 14 11.545 1.759 0.681 0.786 0.846 0.308 CB 0.995 14 residues pruned to eliminate duplicates Z: 7 7.330 1.916 0.476 0.743 0.833 0.833 CB 1.022 Z: 12 7.048 1.762 0.527 0.556 0.727 0.364 CB 1.028 12 residues pruned to eliminate duplicates Z: 6 2.448 1.813 0.226 0.832 1.000 1.000 CB 0.370 4 residues pruned to eliminate duplicates Z: 7 4.461 1.680 0.193 0.376 0.833 0.667 CB 1.246 7 residues pruned to eliminate duplicates Z: 11 6.988 1.843 0.664 0.242 0.700 0.600 CB 1.388 10 residues pruned to eliminate duplicates Z: 10 10.251 1.779 0.230 0.894 0.889 0.889 O 1.260 10 residues pruned to eliminate duplicates Z: 15 19.760 1.920 0.478 0.930 0.929 0.929 CB 1.401 25 residues pruned to eliminate duplicates Z: 10 8.788 1.600 0.338 0.885 0.889 0.778 CB 1.112 9 residues pruned to eliminate duplicates Z: 22 21.082 2.060 0.447 0.614 1.000 0.810 CB 1.385 23 residues pruned to eliminate duplicates Z: 7 8.518 2.049 0.298 0.580 0.833 0.667 CB 1.453 7 residues pruned to eliminate duplicates Z: 6 3.567 1.500 0.870 0.397 0.600 0.400 CB 1.057 Z: 8 7.371 1.867 0.628 0.777 0.857 0.857 CB 0.838 Z: 24 12.510 1.861 0.543 0.544 0.783 0.435 CB 1.111 24 residues pruned to eliminate duplicates 7 1.543 1.699 0.186 0.083 0.667 0.667 CB 0.804 ? Z: 6 3.820 1.847 0.575 0.853 0.800 0.800 CB 0.542 Z: 6 2.470 1.645 0.355 0.297 0.600 0.400 CB 1.035 Z: 9 3.418 1.672 0.247 0.400 0.875 0.500 CB 0.736 Z: 7 2.028 1.736 -0.126 0.391 0.667 0.500 CB 0.918 Z: 10 14.258 1.936 0.399 0.870 0.889 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 7 2.786 1.804 -0.244 0.472 0.833 0.500 CB 1.030 Z: 8 12.171 1.750 0.816 0.809 1.000 1.000 CB 1.106 Z: 6 3.185 1.351 0.629 0.545 0.800 0.800 C 0.774 Z: 11 5.387 1.689 0.235 0.272 0.800 0.500 CB 1.322 Z: 12 7.859 1.838 0.375 0.327 0.909 0.818 CB 1.247 12 residues pruned to eliminate duplicates Z: 9 5.863 1.581 0.603 0.501 0.875 0.625 CB 0.934 9 residues pruned to eliminate duplicates Z: 21 19.547 1.829 0.524 0.645 1.000 0.700 CB 1.371 19 residues pruned to eliminate duplicates Z: 17 19.688 1.932 0.462 0.916 1.000 0.938 CB 1.230 17 residues pruned to eliminate duplicates Z: 8 12.341 1.854 0.464 0.838 1.000 0.857 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 5.639 1.809 0.112 0.775 0.875 0.500 CB 0.889 9 residues pruned to eliminate duplicates Z: 11 5.607 1.687 0.500 0.464 0.900 0.600 CB 0.808 Z: 6 4.098 1.452 0.443 0.413 0.800 0.400 O 1.197 5 residues pruned to eliminate duplicates Z: 11 18.596 1.904 0.958 0.844 0.900 0.700 CB 1.304 12 residues pruned to eliminate duplicates Z: 16 17.125 1.848 0.336 0.922 1.000 0.933 O 1.259 16 residues pruned to eliminate duplicates Z: 6 2.072 1.673 0.750 0.312 0.600 0.600 CB 0.650 6 1.140 1.294 0.254 0.297 0.600 0.600 N 0.657 ? Z: 15 23.809 2.147 0.628 0.916 1.000 0.929 CB 1.286 22 residues pruned to eliminate duplicates Z: 10 11.680 1.907 0.414 0.795 0.889 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 25 20.325 1.875 0.620 0.738 0.958 0.833 CB 1.151 25 residues pruned to eliminate duplicates Z: 9 10.102 1.755 0.818 0.830 0.875 0.750 CB 0.962 9 residues pruned to eliminate duplicates Z: 23 20.476 2.003 0.540 0.617 0.955 0.909 CB 1.327 22 residues pruned to eliminate duplicates 6 1.648 1.454 0.300 0.247 0.800 0.400 CB 0.653 ? Z: 10 4.396 1.611 0.490 0.392 0.556 0.333 O 1.232 10 residues pruned to eliminate duplicates Z: 6 4.778 1.758 0.061 0.780 1.000 0.600 O 0.895 Z: 21 17.491 1.860 0.369 0.862 0.950 0.800 CB 1.187 21 residues pruned to eliminate duplicates Z: 13 12.677 2.069 0.558 0.583 0.917 0.750 CB 1.144 13 residues pruned to eliminate duplicates Z: 10 6.727 1.728 0.402 0.440 0.889 0.556 N 1.107 9 residues pruned to eliminate duplicates Z: 6 5.717 1.774 0.320 0.809 0.800 0.800 O 1.043 5 residues pruned to eliminate duplicates Z: 14 6.331 1.705 0.359 0.438 0.769 0.615 CB 1.051 7 residues pruned to eliminate duplicates Z: 10 8.569 1.865 0.593 0.876 1.000 0.889 CB 0.699 15 residues pruned to eliminate duplicates Z: 7 6.491 1.987 -0.077 0.603 0.833 0.667 CB 1.571 Z: 8 4.551 1.684 0.363 0.309 0.857 0.429 N 1.081 9 residues pruned to eliminate duplicates Z: 13 5.152 1.611 0.209 0.346 0.667 0.417 N 1.353 Z: 6 5.456 1.448 0.250 0.873 1.000 0.800 N 0.982 Z: 11 20.033 2.182 0.541 0.888 1.000 0.900 CB 1.358 11 residues pruned to eliminate duplicates Z: 6 4.306 2.041 0.138 0.363 0.800 0.800 CB 1.201 6 residues pruned to eliminate duplicates Z: 12 9.435 1.937 0.435 0.800 0.909 0.818 CB 0.866 10 residues pruned to eliminate duplicates Z: 16 18.349 2.023 0.337 0.885 0.933 0.933 CB 1.355 16 residues pruned to eliminate duplicates Z: 12 7.670 1.664 0.442 0.816 0.727 0.364 CB 1.007 12 residues pruned to eliminate duplicates Z: 9 6.135 1.687 0.184 0.906 1.000 1.000 CB 0.773 10 residues pruned to eliminate duplicates Z: 13 8.250 1.871 0.249 0.498 0.833 0.583 CB 1.225 6 residues pruned to eliminate duplicates Z: 9 6.957 1.743 0.607 0.733 0.750 0.375 N 0.950 9 residues pruned to eliminate duplicates Z: 9 11.859 1.769 0.466 0.859 0.875 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 15 14.815 1.836 0.300 0.775 0.929 0.571 CB 1.401 15 residues pruned to eliminate duplicates Z: 6 5.007 1.617 0.257 0.837 1.000 0.600 CB 0.824 Z: 9 5.821 2.000 0.215 0.399 0.625 0.375 N 1.508 9 residues pruned to eliminate duplicates 6 1.841 1.826 0.233 0.850 1.000 0.800 CB 0.271 ? Z: 9 4.491 1.456 0.298 0.557 1.000 0.750 CB 0.795 Z: 6 5.937 1.554 0.947 0.639 1.000 0.600 CB 0.771 Z: 10 4.590 1.782 0.443 0.264 0.556 0.333 CB 1.401 Z: 9 6.988 1.654 0.708 0.674 0.625 0.375 CB 1.192 Z: 21 15.222 1.812 0.438 0.622 0.850 0.650 CB 1.370 21 residues pruned to eliminate duplicates Z: 9 3.228 1.821 0.706 0.858 1.000 0.875 CB 0.271 5 residues pruned to eliminate duplicates Z: 9 8.281 2.018 0.437 0.417 0.750 0.500 CB 1.469 9 residues pruned to eliminate duplicates Z: 10 2.943 1.479 0.626 0.237 0.667 0.333 CB 0.831 Z: 8 5.357 1.621 0.323 0.628 1.000 0.429 CB 0.837 Z: 7 4.168 1.715 0.599 0.647 0.667 0.667 CB 0.812 7 residues pruned to eliminate duplicates Z: 8 3.709 1.852 -0.056 0.430 0.857 0.429 CB 1.006 8 residues pruned to eliminate duplicates Z: 8 12.079 1.775 0.338 0.845 1.000 1.000 CA 1.429 14 residues pruned to eliminate duplicates Z: 7 2.804 1.913 0.805 0.551 0.667 0.667 CB 0.473 8 residues pruned to eliminate duplicates Z: 10 8.704 1.884 0.437 0.415 0.889 0.556 CB 1.317 8 residues pruned to eliminate duplicates Z: 18 17.351 1.939 0.408 0.832 1.000 0.882 CB 1.157 18 residues pruned to eliminate duplicates Z: 14 13.532 1.542 0.660 0.857 1.000 0.692 CB 1.081 Z: 10 8.755 1.522 0.428 0.818 0.889 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 29 13.068 1.783 0.539 0.354 0.821 0.500 CB 1.283 20 residues pruned to eliminate duplicates Z: 13 4.145 1.590 0.497 0.274 0.833 0.417 CB 0.779 15 residues pruned to eliminate duplicates Z: 9 4.578 1.700 0.581 0.288 0.750 0.500 CB 1.019 5 residues pruned to eliminate duplicates Z: 27 15.804 1.926 0.623 0.614 0.846 0.577 CB 1.052 27 residues pruned to eliminate duplicates Z: 18 14.539 1.797 0.530 0.533 0.882 0.647 N 1.407 15 residues pruned to eliminate duplicates Z: 7 2.946 1.568 -0.023 0.689 0.833 0.667 CB 0.792 7 residues pruned to eliminate duplicates Z: 8 10.546 1.681 0.400 0.801 1.000 0.714 O 1.302 Z: 13 4.921 1.538 0.342 0.372 0.750 0.417 CB 1.053 Z: 8 4.331 1.796 0.694 0.807 1.000 1.000 CB 0.412 8 residues pruned to eliminate duplicates Z: 10 14.674 2.016 0.688 0.832 1.000 0.778 CB 1.080 10 residues pruned to eliminate duplicates Z: 8 2.744 1.734 0.236 0.518 0.857 0.571 CB 0.555 Z: 7 8.565 1.563 0.333 0.886 1.000 1.000 O 1.211 7 residues pruned to eliminate duplicates Z: 12 8.098 1.819 0.266 0.535 0.818 0.545 CB 1.253 12 residues pruned to eliminate duplicates Z: 12 13.384 1.852 0.533 0.851 0.909 0.636 CB 1.157 12 residues pruned to eliminate duplicates Z: 8 4.812 1.645 0.130 0.571 0.857 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 7 3.171 1.611 0.478 0.209 0.667 0.500 CB 1.150 Z: 14 3.812 1.465 0.251 0.300 0.692 0.462 CB 1.041 Z: 16 10.596 1.903 0.366 0.523 0.800 0.400 CB 1.286 12 residues pruned to eliminate duplicates Z: 9 2.605 1.766 -0.032 0.815 1.000 0.875 CB 0.410 7 1.816 1.169 0.832 0.319 0.500 0.500 C 0.845 ? Z: 7 6.121 1.549 0.386 0.789 1.000 0.667 CB 0.903 7 residues pruned to eliminate duplicates 6 1.861 1.612 0.219 0.161 0.800 0.600 O 0.801 ? Z: 9 9.395 1.894 0.118 0.641 0.875 0.750 N 1.572 9 residues pruned to eliminate duplicates Z: 11 3.211 1.742 0.210 0.290 0.700 0.400 CB 0.871 Z: 6 4.851 1.745 0.403 0.231 1.000 0.600 O 1.212 Z: 17 12.058 1.811 0.743 0.488 0.812 0.625 CB 1.190 15 residues pruned to eliminate duplicates Z: 6 2.967 1.613 0.227 0.589 0.800 0.600 CB 0.770 Z: 17 13.080 1.904 0.346 0.856 0.938 0.875 CB 1.004 16 residues pruned to eliminate duplicates Z: 9 6.180 1.704 0.729 0.914 1.000 1.000 CB 0.524 Z: 6 10.402 1.623 0.966 0.709 1.000 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 14 16.213 1.998 0.630 0.613 0.923 0.846 CB 1.343 15 residues pruned to eliminate duplicates Z: 15 3.077 1.264 0.342 0.195 0.786 0.429 CB 0.888 Z: 6 4.188 1.451 1.050 0.514 0.800 0.600 N 0.776 6 residues pruned to eliminate duplicates Z: 8 4.080 1.364 0.181 0.472 0.857 0.571 N 1.149 Z: 8 4.635 1.580 0.043 0.504 1.000 0.429 CB 1.059 Z: 17 3.729 1.775 0.250 0.206 0.688 0.375 CB 0.866 17 residues pruned to eliminate duplicates Z: 7 5.647 1.656 0.268 0.821 1.000 0.833 CB 0.831 7 residues pruned to eliminate duplicates Z: 9 9.417 1.725 0.343 0.856 1.000 0.875 CB 1.060 9 residues pruned to eliminate duplicates Z: 8 2.140 1.680 0.635 0.071 0.714 0.571 CB 0.721 Z: 7 2.462 1.423 0.462 0.246 0.667 0.500 CB 0.972 Z: 7 5.233 1.783 -0.098 0.676 0.833 0.167 N 1.355 7 residues pruned to eliminate duplicates Z: 6 3.332 1.635 0.089 0.524 0.800 0.600 CB 1.022 6 residues pruned to eliminate duplicates Z: 8 6.202 1.792 0.155 0.900 1.000 1.000 CB 0.809 8 residues pruned to eliminate duplicates Z: 6 4.555 1.493 0.393 0.617 1.000 0.800 CB 0.877 6 1.883 1.646 0.215 0.251 0.600 0.600 CB 0.934 ? Z: 18 8.595 1.779 0.486 0.473 0.765 0.529 N 1.060 8 residues pruned to eliminate duplicates Z: 11 3.045 1.461 0.052 0.740 0.600 0.500 CB 0.842 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.589 1.521 0.360 0.655 0.857 0.571 O 0.846 7 residues pruned to eliminate duplicates Z: 7 5.863 1.562 0.440 0.789 1.000 0.667 O 0.826 7 residues pruned to eliminate duplicates Z: 7 6.239 1.793 0.292 0.786 0.667 0.333 CB 1.283 6 residues pruned to eliminate duplicates Z: 7 3.939 1.585 0.484 0.732 0.833 0.667 CB 0.666 7 residues pruned to eliminate duplicates Z: 8 6.260 1.770 0.588 0.742 0.857 0.429 CB 0.791 8 residues pruned to eliminate duplicates Z: 7 8.703 1.694 0.491 0.898 1.000 0.833 N 1.006 9 residues pruned to eliminate duplicates Z: 8 9.866 1.689 0.694 0.891 1.000 0.571 CB 0.937 7 residues pruned to eliminate duplicates Z: 6 3.168 1.227 0.311 0.431 1.000 0.400 O 0.946 Z: 7 8.504 1.668 0.606 0.508 0.833 0.333 CB 1.544 12 residues pruned to eliminate duplicates Z: 6 6.560 1.688 0.332 0.462 1.000 0.600 CA 1.356 6 residues pruned to eliminate duplicates Z: 12 7.157 1.728 0.200 0.343 0.818 0.545 CB 1.509 12 residues pruned to eliminate duplicates Z: 9 6.757 1.799 0.130 0.442 0.875 0.375 CB 1.426 10 residues pruned to eliminate duplicates Z: 6 5.832 1.811 0.103 0.654 0.800 0.600 CB 1.415 Z: 8 4.920 1.704 0.183 0.403 0.714 0.571 N 1.429 5 residues pruned to eliminate duplicates Z: 6 2.664 1.456 0.111 0.290 1.000 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 9 4.255 1.579 0.312 0.430 0.750 0.500 CB 1.041 13 residues pruned to eliminate duplicates 6 1.872 1.208 0.629 0.183 0.800 0.000 CB 0.778 ? Z: 18 13.682 1.811 0.330 0.804 0.941 0.647 CB 1.123 18 residues pruned to eliminate duplicates Z: 11 9.034 1.938 0.366 0.686 0.900 0.700 CB 1.011 11 residues pruned to eliminate duplicates Z: 17 13.114 2.000 0.421 0.819 0.812 0.688 CB 1.077 17 residues pruned to eliminate duplicates Z: 10 7.301 1.869 0.467 0.473 0.889 0.333 CB 1.026 10 residues pruned to eliminate duplicates Z: 8 4.018 1.830 -0.128 0.541 0.857 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 18 11.677 1.795 0.548 0.494 0.706 0.412 CB 1.451 17 residues pruned to eliminate duplicates Z: 18 16.789 1.955 0.415 0.820 0.941 0.588 CB 1.185 18 residues pruned to eliminate duplicates Z: 20 13.648 1.956 0.351 0.712 0.789 0.579 CB 1.239 20 residues pruned to eliminate duplicates Z: 17 13.146 1.856 0.642 0.511 0.938 0.625 CB 1.138 17 residues pruned to eliminate duplicates Z: 15 13.570 1.946 0.825 0.549 0.929 0.643 CB 1.048 15 residues pruned to eliminate duplicates Z: 13 13.166 1.987 0.500 0.716 1.000 0.750 CB 1.049 13 residues pruned to eliminate duplicates Z: 22 10.308 1.811 0.382 0.570 0.762 0.381 CB 1.102 22 residues pruned to eliminate duplicates Z: 17 16.848 1.932 0.577 0.689 0.938 0.688 CB 1.239 18 residues pruned to eliminate duplicates Z: 20 17.798 1.891 0.392 0.867 1.000 0.789 CB 1.134 18 residues pruned to eliminate duplicates Z: 20 20.001 1.905 0.472 0.866 1.000 0.842 CB 1.198 21 residues pruned to eliminate duplicates Z: 21 20.921 1.830 0.645 0.859 0.950 0.650 CB 1.204 21 residues pruned to eliminate duplicates Z: 8 3.081 1.647 0.616 0.659 0.714 0.143 N 0.529 8 residues pruned to eliminate duplicates Z: 7 8.603 1.816 0.882 0.724 0.833 0.500 CB 1.007 7 residues pruned to eliminate duplicates Z: 21 18.626 1.822 0.637 0.847 0.950 0.650 CB 1.091 21 residues pruned to eliminate duplicates Z: 7 4.336 1.598 0.521 0.493 0.833 0.333 CB 0.880 Z: 6 3.075 1.721 0.517 0.548 0.800 0.200 CB 0.628 6 residues pruned to eliminate duplicates Z: 8 4.533 1.688 0.396 0.387 0.714 0.571 CB 1.147 9 residues pruned to eliminate duplicates Z: 7 17.769 2.100 0.581 0.882 1.000 0.833 CB 1.581 12 residues pruned to eliminate duplicates Z: 10 10.227 1.774 0.392 0.855 1.000 0.667 CB 1.019 10 residues pruned to eliminate duplicates Z: 8 12.089 1.796 0.377 0.777 1.000 0.857 CA 1.447 8 residues pruned to eliminate duplicates Z: 14 9.030 1.779 0.705 0.380 0.923 0.462 N 1.016 14 residues pruned to eliminate duplicates Z: 12 10.444 1.829 0.688 0.496 0.909 0.364 CB 1.127 12 residues pruned to eliminate duplicates Z: 9 10.812 1.894 0.541 0.753 1.000 0.875 CB 1.046 9 residues pruned to eliminate duplicates Z: 6 6.955 1.804 0.294 0.781 1.000 0.600 CB 1.040 Z: 6 6.558 1.810 0.407 0.804 1.000 0.600 CB 0.883 6 residues pruned to eliminate duplicates Z: 8 6.246 1.541 0.717 0.763 1.000 0.571 CB 0.707 6 residues pruned to eliminate duplicates Z: 6 6.919 1.715 1.096 0.796 1.000 0.600 CB 0.664 6 residues pruned to eliminate duplicates Z: 6 4.642 1.477 0.210 0.413 1.000 0.600 N 1.272 Z: 6 4.448 1.548 0.392 0.404 1.000 0.600 N 1.022 Z: 6 4.601 1.527 0.591 0.385 0.800 0.600 CB 1.196 7 residues pruned to eliminate duplicates Z: 7 7.499 1.490 0.429 0.683 1.000 0.667 N 1.215 Z: 6 7.003 1.497 0.319 0.792 1.000 0.600 N 1.228 6 residues pruned to eliminate duplicates Z: 6 6.136 1.493 0.520 0.808 1.000 0.600 N 0.924 6 residues pruned to eliminate duplicates Z: 9 8.144 1.559 0.625 0.413 1.000 0.375 CB 1.244 7 residues pruned to eliminate duplicates Z: 9 5.228 1.397 0.309 0.602 1.000 0.750 N 0.916 9 residues pruned to eliminate duplicates Z: 22 15.656 1.976 0.250 0.592 1.000 0.619 CB 1.266 22 residues pruned to eliminate duplicates Z: 6 5.125 1.829 0.595 0.545 1.000 0.600 CB 0.752 Z: 9 5.142 1.840 0.962 0.564 0.375 0.375 CB 1.262 8 residues pruned to eliminate duplicates Z: 8 17.606 1.767 1.260 0.824 1.000 0.429 CB 1.258 7 residues pruned to eliminate duplicates Z: 8 10.577 1.813 0.909 0.785 0.857 0.571 CB 1.049 8 residues pruned to eliminate duplicates Z: 14 15.126 2.101 0.529 0.448 0.923 0.538 CB 1.492 14 residues pruned to eliminate duplicates Z: 15 15.265 2.052 0.706 0.543 0.857 0.643 CB 1.303 15 residues pruned to eliminate duplicates Z: 14 18.753 2.101 0.781 0.504 0.923 0.615 CB 1.500 14 residues pruned to eliminate duplicates Z: 6 6.816 1.732 0.610 0.558 0.800 0.400 CB 1.291 6 residues pruned to eliminate duplicates Z: 21 11.743 1.853 0.660 0.355 0.750 0.550 CB 1.332 21 residues pruned to eliminate duplicates Z: 14 12.980 2.069 0.387 0.516 0.923 0.692 CB 1.337 14 residues pruned to eliminate duplicates Z: 15 11.992 1.962 0.512 0.473 0.786 0.643 CB 1.413 15 residues pruned to eliminate duplicates Z: 11 6.136 1.899 0.549 0.382 0.800 0.700 CB 0.935 11 residues pruned to eliminate duplicates Z: 23 16.244 1.854 0.495 0.642 0.955 0.636 CB 1.146 18 residues pruned to eliminate duplicates Z: 16 22.486 2.034 0.613 0.863 0.933 0.933 CB 1.391 16 residues pruned to eliminate duplicates Z: 17 22.575 2.089 0.624 0.812 0.938 0.812 CB 1.352 22 residues pruned to eliminate duplicates Z: 17 22.142 2.068 0.588 0.834 0.938 0.875 CB 1.347 17 residues pruned to eliminate duplicates Z: 13 14.175 2.021 0.422 0.826 0.917 0.833 CB 1.171 13 residues pruned to eliminate duplicates Z: 30 17.674 2.016 0.399 0.569 0.862 0.621 CB 1.263 31 residues pruned to eliminate duplicates Z: 15 19.095 1.955 0.681 0.777 0.857 0.857 CB 1.419 15 residues pruned to eliminate duplicates Z: 15 26.435 2.152 0.723 0.915 1.000 0.857 CB 1.347 15 residues pruned to eliminate duplicates Z: 16 25.891 2.100 0.748 0.899 1.000 0.933 CB 1.301 16 residues pruned to eliminate duplicates Z: 17 24.234 2.046 0.651 0.832 0.938 0.875 CB 1.436 15 residues pruned to eliminate duplicates Z: 17 24.221 1.986 0.751 0.853 1.000 0.812 CB 1.287 17 residues pruned to eliminate duplicates Z: 17 24.255 2.050 0.573 0.818 1.000 0.812 CB 1.426 17 residues pruned to eliminate duplicates Z: 17 21.785 2.061 0.519 0.809 1.000 0.625 CB 1.329 17 residues pruned to eliminate duplicates Z: 19 19.354 1.979 0.629 0.720 0.944 0.722 CB 1.228 19 residues pruned to eliminate duplicates Z: 7 4.416 1.655 0.314 0.564 1.000 0.667 N 0.780 7 residues pruned to eliminate duplicates Z: 11 4.123 1.459 0.393 0.410 0.800 0.300 CB 0.881 Z: 8 9.902 1.742 0.417 0.696 1.000 0.571 CB 1.268 7 residues pruned to eliminate duplicates Z: 11 9.010 1.529 0.615 0.739 0.900 0.400 CB 1.035 10 residues pruned to eliminate duplicates Z: 8 12.720 1.795 0.918 0.788 0.857 0.714 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 12.998 1.553 1.056 0.724 0.889 0.556 CB 1.247 8 residues pruned to eliminate duplicates Z: 10 13.555 1.616 0.834 0.785 0.889 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 10 12.597 1.575 0.783 0.811 0.889 0.556 O 1.283 10 residues pruned to eliminate duplicates Z: 9 12.180 1.620 0.862 0.762 0.875 0.625 O 1.293 9 residues pruned to eliminate duplicates Z: 24 17.606 1.950 0.451 0.522 0.957 0.652 CB 1.327 20 residues pruned to eliminate duplicates Z: 6 4.942 1.597 0.429 0.456 1.000 0.800 CB 1.013 6 residues pruned to eliminate duplicates Z: 20 23.039 2.107 0.580 0.617 1.000 0.895 CB 1.421 20 residues pruned to eliminate duplicates Z: 21 17.324 2.002 0.395 0.544 0.950 0.700 CB 1.398 21 residues pruned to eliminate duplicates Z: 17 12.271 2.039 0.416 0.525 0.875 0.562 CB 1.185 17 residues pruned to eliminate duplicates Z: 25 23.399 2.043 0.435 0.674 1.000 0.792 CB 1.387 30 residues pruned to eliminate duplicates Z: 8 4.889 1.416 0.483 0.434 1.000 0.714 CB 0.942 8 residues pruned to eliminate duplicates Z: 26 22.646 2.037 0.513 0.644 0.960 0.760 CB 1.338 26 residues pruned to eliminate duplicates Z: 22 16.553 1.967 0.623 0.428 0.952 0.762 CB 1.281 22 residues pruned to eliminate duplicates Z: 25 24.569 2.069 0.500 0.673 1.000 0.833 CB 1.378 25 residues pruned to eliminate duplicates Z: 21 22.581 2.128 0.529 0.653 0.950 0.850 CB 1.417 21 residues pruned to eliminate duplicates Z: 19 21.102 2.134 0.642 0.556 0.944 0.667 CB 1.423 19 residues pruned to eliminate duplicates Z: 22 20.509 1.968 0.450 0.716 0.952 0.857 CB 1.355 22 residues pruned to eliminate duplicates Z: 25 20.841 2.052 0.668 0.630 0.917 0.875 CB 1.200 26 residues pruned to eliminate duplicates Z: 15 23.548 1.970 0.567 0.916 1.000 0.857 CB 1.440 15 residues pruned to eliminate duplicates Z: 26 22.047 1.984 0.729 0.609 0.920 0.640 CB 1.260 26 residues pruned to eliminate duplicates Z: 15 23.607 1.967 0.546 0.917 1.000 0.714 CB 1.463 15 residues pruned to eliminate duplicates Z: 23 26.334 2.058 0.663 0.702 0.955 0.864 CB 1.430 22 residues pruned to eliminate duplicates Z: 14 21.373 2.023 0.646 0.901 1.000 0.846 CB 1.271 14 residues pruned to eliminate duplicates Z: 15 26.611 1.972 0.758 0.912 1.000 0.714 CB 1.453 15 residues pruned to eliminate duplicates Z: 26 23.284 2.026 0.811 0.635 0.960 0.880 CB 1.165 26 residues pruned to eliminate duplicates Z: 14 22.758 2.026 0.733 0.910 1.000 0.769 CB 1.275 14 residues pruned to eliminate duplicates Z: 21 24.426 2.064 0.685 0.702 1.000 0.750 CB 1.307 21 residues pruned to eliminate duplicates Z: 17 11.135 1.880 0.167 0.802 0.938 0.688 CB 1.039 16 residues pruned to eliminate duplicates Z: 15 13.209 1.945 0.364 0.900 1.000 0.857 CB 0.950 16 residues pruned to eliminate duplicates Z: 14 15.548 1.952 0.490 0.904 1.000 0.692 CB 1.056 14 residues pruned to eliminate duplicates Z: 14 16.196 1.934 0.457 0.931 1.000 0.846 CB 1.114 14 residues pruned to eliminate duplicates Z: 12 17.742 2.084 0.572 0.907 1.000 0.909 CB 1.160 12 residues pruned to eliminate duplicates Z: 14 14.814 1.905 0.616 0.703 0.923 0.769 CB 1.203 14 residues pruned to eliminate duplicates Z: 11 12.860 2.132 0.222 0.758 1.000 0.700 CB 1.240 11 residues pruned to eliminate duplicates Z: 11 16.080 2.011 0.506 0.843 1.000 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 23 15.698 2.000 0.517 0.568 0.864 0.500 CB 1.196 26 residues pruned to eliminate duplicates Z: 13 17.000 2.016 0.459 0.789 0.917 0.583 CB 1.412 17 residues pruned to eliminate duplicates Z: 15 13.562 1.929 0.734 0.679 0.857 0.500 CB 1.072 15 residues pruned to eliminate duplicates Z: 20 16.300 2.029 0.479 0.623 0.895 0.579 CB 1.240 20 residues pruned to eliminate duplicates Z: 18 13.069 1.993 0.446 0.562 0.882 0.471 CB 1.173 18 residues pruned to eliminate duplicates Z: 26 15.390 1.956 0.581 0.430 0.880 0.480 CB 1.216 26 residues pruned to eliminate duplicates Z: 37 18.364 1.943 0.465 0.537 0.806 0.444 CB 1.287 30 residues pruned to eliminate duplicates Z: 8 6.017 1.704 0.334 0.671 0.714 0.571 CB 1.196 8 residues pruned to eliminate duplicates Z: 11 6.710 1.781 0.545 0.337 0.800 0.500 CB 1.151 11 residues pruned to eliminate duplicates Z: 29 16.200 2.006 0.477 0.558 0.857 0.464 CB 1.139 29 residues pruned to eliminate duplicates Z: 15 11.026 1.885 0.420 0.408 0.929 0.357 CB 1.305 17 residues pruned to eliminate duplicates Z: 7 7.499 1.960 -0.022 0.546 1.000 0.500 CB 1.527 7 residues pruned to eliminate duplicates Z: 9 7.198 2.076 0.061 0.399 1.000 0.500 CB 1.285 9 residues pruned to eliminate duplicates Z: 21 11.080 1.817 0.455 0.445 0.800 0.350 CB 1.239 30 residues pruned to eliminate duplicates Z: 7 5.635 2.031 0.231 0.447 1.000 0.500 CB 0.972 7 residues pruned to eliminate duplicates Z: 16 13.025 2.006 0.307 0.508 0.933 0.533 CB 1.364 16 residues pruned to eliminate duplicates Z: 17 12.598 1.922 0.484 0.585 0.938 0.562 CB 1.086 17 residues pruned to eliminate duplicates Z: 8 4.854 1.848 0.358 0.703 0.714 0.429 CB 0.851 8 residues pruned to eliminate duplicates Z: 10 6.157 1.664 0.560 0.380 0.889 0.333 CB 1.010 10 residues pruned to eliminate duplicates Z: 10 10.910 1.998 0.679 0.793 0.889 0.556 CB 0.944 10 residues pruned to eliminate duplicates Z: 15 17.951 1.805 1.092 0.815 0.857 0.714 CB 1.127 15 residues pruned to eliminate duplicates Z: 14 19.709 1.982 0.545 0.842 1.000 0.385 CB 1.330 14 residues pruned to eliminate duplicates Z: 20 18.409 1.883 0.566 0.805 0.895 0.737 CB 1.227 20 residues pruned to eliminate duplicates Z: 14 20.026 2.023 0.758 0.881 0.923 0.769 CB 1.225 14 residues pruned to eliminate duplicates Z: 16 17.205 1.866 0.952 0.763 0.867 0.600 CB 1.114 16 residues pruned to eliminate duplicates Z: 21 14.753 1.751 0.816 0.659 0.800 0.650 CB 1.119 14 residues pruned to eliminate duplicates Z: 18 21.322 1.906 0.578 0.846 0.941 0.706 CB 1.357 23 residues pruned to eliminate duplicates Z: 18 22.421 1.865 0.648 0.883 1.000 0.882 CB 1.279 18 residues pruned to eliminate duplicates Z: 16 14.910 1.830 0.761 0.722 0.867 0.800 CB 1.128 16 residues pruned to eliminate duplicates Z: 16 17.964 1.890 0.708 0.796 0.933 0.733 CB 1.188 16 residues pruned to eliminate duplicates Z: 17 17.331 1.982 0.787 0.470 0.875 0.500 CB 1.442 23 residues pruned to eliminate duplicates Z: 7 6.091 1.873 0.260 0.472 0.833 0.667 CB 1.301 7 residues pruned to eliminate duplicates Z: 15 19.414 1.983 0.582 0.591 1.000 0.786 CB 1.516 15 residues pruned to eliminate duplicates Z: 17 15.670 1.951 0.627 0.466 0.875 0.500 CB 1.460 17 residues pruned to eliminate duplicates Z: 19 12.124 1.952 0.666 0.380 0.833 0.556 CB 1.198 19 residues pruned to eliminate duplicates Z: 22 15.500 1.857 0.614 0.469 0.857 0.571 CB 1.359 22 residues pruned to eliminate duplicates Z: 13 19.339 2.100 0.639 0.551 1.000 0.833 N 1.543 13 residues pruned to eliminate duplicates Z: 18 16.732 1.949 0.705 0.453 0.882 0.647 N 1.453 18 residues pruned to eliminate duplicates Z: 18 16.199 1.994 0.646 0.476 0.824 0.588 CB 1.489 18 residues pruned to eliminate duplicates Z: 20 16.498 1.889 0.658 0.505 0.842 0.579 CB 1.427 20 residues pruned to eliminate duplicates Z: 18 22.683 1.994 0.674 0.676 0.941 0.765 CB 1.489 18 residues pruned to eliminate duplicates Z: 22 22.240 1.912 0.659 0.618 0.905 0.762 CB 1.513 23 residues pruned to eliminate duplicates Z: 15 14.258 1.886 0.222 0.887 1.000 0.929 CB 1.192 15 residues pruned to eliminate duplicates Z: 25 20.791 1.907 0.700 0.566 0.917 0.625 CB 1.340 23 residues pruned to eliminate duplicates Z: 15 19.880 1.891 0.514 0.886 1.000 0.786 CB 1.339 15 residues pruned to eliminate duplicates Z: 16 11.974 1.833 0.735 0.445 0.800 0.667 CB 1.287 16 residues pruned to eliminate duplicates Z: 19 18.327 1.875 0.589 0.549 0.944 0.667 CB 1.464 19 residues pruned to eliminate duplicates Z: 21 16.104 1.853 0.586 0.710 0.950 0.650 CB 1.066 19 residues pruned to eliminate duplicates Z: 6 4.617 1.671 1.049 0.406 0.600 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 13 8.367 1.905 0.379 0.308 0.833 0.667 CB 1.366 28 residues pruned to eliminate duplicates Z: 12 4.972 1.339 0.677 0.424 0.636 0.455 N 1.136 12 residues pruned to eliminate duplicates Z: 13 8.774 1.919 0.277 0.360 0.917 0.667 CB 1.312 13 residues pruned to eliminate duplicates Z: 6 4.929 1.535 1.009 0.386 1.000 0.600 N 0.807 Z: 6 4.715 1.239 0.529 0.696 1.000 0.800 N 0.930 6 residues pruned to eliminate duplicates Z: 13 10.499 1.861 0.276 0.539 0.917 0.167 CB 1.340 14 residues pruned to eliminate duplicates Z: 12 10.688 1.834 0.404 0.635 0.909 0.455 CB 1.213 12 residues pruned to eliminate duplicates Z: 12 8.768 1.950 0.284 0.632 0.727 0.545 CB 1.282 12 residues pruned to eliminate duplicates Z: 16 9.293 1.829 0.393 0.578 0.800 0.533 CB 1.093 16 residues pruned to eliminate duplicates Z: 13 7.936 1.873 0.260 0.512 0.667 0.417 CB 1.438 13 residues pruned to eliminate duplicates Z: 11 9.470 1.952 0.233 0.593 0.800 0.300 CB 1.423 11 residues pruned to eliminate duplicates Z: 15 11.108 1.904 0.421 0.613 0.857 0.500 CB 1.151 15 residues pruned to eliminate duplicates Z: 15 12.980 1.965 0.408 0.600 1.000 0.643 CB 1.140 15 residues pruned to eliminate duplicates Z: 15 13.295 1.915 0.587 0.570 0.929 0.500 CB 1.177 15 residues pruned to eliminate duplicates Z: 16 13.942 1.957 0.503 0.636 0.867 0.467 CB 1.243 15 residues pruned to eliminate duplicates Z: 12 10.131 1.883 0.442 0.780 0.818 0.636 CB 1.074 12 residues pruned to eliminate duplicates Z: 17 10.842 1.886 0.460 0.535 0.750 0.375 CB 1.268 17 residues pruned to eliminate duplicates Z: 6 4.220 1.770 0.699 0.279 0.600 0.200 CB 1.343 Z: 8 9.535 1.461 0.762 0.624 1.000 0.857 N 1.245 5 residues pruned to eliminate duplicates Z: 7 7.194 1.446 0.732 0.708 1.000 0.667 N 0.971 7 residues pruned to eliminate duplicates Z: 9 11.737 1.748 0.898 0.569 0.875 0.750 CB 1.337 8 residues pruned to eliminate duplicates Z: 6 4.237 1.513 0.817 0.580 0.600 0.200 O 1.063 6 residues pruned to eliminate duplicates Z: 19 6.741 1.678 0.341 0.304 0.722 0.444 CB 1.216 19 residues pruned to eliminate duplicates Z: 8 4.258 1.581 0.186 0.732 1.000 0.286 N 0.697 8 residues pruned to eliminate duplicates Z: 16 11.414 1.720 0.313 0.536 1.000 0.733 CB 1.260 16 residues pruned to eliminate duplicates Z: 21 13.713 1.761 0.354 0.525 0.900 0.600 CB 1.395 21 residues pruned to eliminate duplicates Z: 13 13.777 1.831 0.351 0.706 1.000 0.917 CB 1.333 13 residues pruned to eliminate duplicates Z: 23 14.298 1.789 0.408 0.606 0.864 0.682 CB 1.267 23 residues pruned to eliminate duplicates Z: 13 13.127 1.844 0.238 0.702 1.000 0.833 CB 1.381 13 residues pruned to eliminate duplicates Z: 13 14.554 1.860 0.475 0.634 1.000 0.833 CB 1.350 13 residues pruned to eliminate duplicates Z: 8 12.972 1.929 0.497 0.738 1.000 0.714 CB 1.371 8 residues pruned to eliminate duplicates Z: 14 10.343 1.785 0.211 0.655 0.923 0.615 CB 1.245 14 residues pruned to eliminate duplicates Z: 19 18.829 1.816 0.633 0.620 1.000 0.556 CB 1.335 19 residues pruned to eliminate duplicates Z: 20 18.268 1.841 0.496 0.657 0.947 0.737 CB 1.388 20 residues pruned to eliminate duplicates Z: 21 18.794 1.833 0.409 0.658 1.000 0.600 CB 1.405 21 residues pruned to eliminate duplicates Z: 21 19.179 1.854 0.430 0.646 1.000 0.750 CB 1.411 21 residues pruned to eliminate duplicates Z: 6 6.760 1.720 0.837 0.354 0.800 0.400 CA 1.400 6 residues pruned to eliminate duplicates Z: 9 8.917 1.816 0.414 0.500 0.750 0.375 O 1.637 9 residues pruned to eliminate duplicates Z: 22 18.708 1.817 0.495 0.626 0.952 0.667 CB 1.401 21 residues pruned to eliminate duplicates Z: 16 23.472 1.951 0.664 0.716 1.000 0.867 CB 1.535 16 residues pruned to eliminate duplicates Z: 14 23.840 1.938 0.992 0.800 0.923 0.692 CB 1.427 14 residues pruned to eliminate duplicates Z: 14 20.297 1.907 0.478 0.864 1.000 0.846 O 1.464 14 residues pruned to eliminate duplicates Z: 12 13.292 1.979 0.475 0.535 1.000 0.909 CB 1.326 12 residues pruned to eliminate duplicates Z: 12 13.835 1.967 0.664 0.498 0.909 0.818 CB 1.404 12 residues pruned to eliminate duplicates Z: 22 20.847 1.894 0.653 0.578 1.000 0.810 CB 1.347 20 residues pruned to eliminate duplicates Z: 15 19.938 1.868 0.563 0.760 1.000 0.643 O 1.449 15 residues pruned to eliminate duplicates Z: 21 21.184 1.978 0.487 0.601 0.950 0.700 CB 1.539 21 residues pruned to eliminate duplicates Z: 36 17.661 1.916 0.425 0.470 0.914 0.543 CB 1.233 48 residues pruned to eliminate duplicates Z: 15 18.949 1.902 0.578 0.815 0.929 0.643 CB 1.382 15 residues pruned to eliminate duplicates Z: 16 14.975 1.948 0.574 0.536 0.800 0.600 CB 1.521 16 residues pruned to eliminate duplicates Z: 22 13.654 1.839 0.283 0.498 0.905 0.524 CB 1.398 22 residues pruned to eliminate duplicates Z: 11 10.529 1.833 0.612 0.595 0.800 0.500 CB 1.287 8 residues pruned to eliminate duplicates Z: 8 15.367 1.863 0.670 0.831 1.000 0.714 N 1.402 8 residues pruned to eliminate duplicates Z: 10 10.665 1.787 0.459 0.772 0.889 0.889 CB 1.206 10 residues pruned to eliminate duplicates Z: 7 9.942 1.947 0.333 0.796 0.833 0.833 CB 1.448 7 residues pruned to eliminate duplicates Z: 17 7.236 1.781 0.393 0.449 0.688 0.625 CB 1.118 23 residues pruned to eliminate duplicates Z: 21 9.962 1.791 0.445 0.387 0.900 0.450 CB 1.078 21 residues pruned to eliminate duplicates Z: 11 10.481 1.824 0.413 0.615 0.900 0.700 CB 1.283 11 residues pruned to eliminate duplicates Z: 10 13.202 1.883 0.660 0.686 0.889 0.778 CB 1.335 10 residues pruned to eliminate duplicates Z: 22 11.440 1.811 0.695 0.480 0.762 0.381 CB 1.089 22 residues pruned to eliminate duplicates Z: 7 16.715 1.978 0.747 0.811 1.000 0.833 CB 1.507 7 residues pruned to eliminate duplicates Z: 27 13.544 1.832 0.676 0.421 0.808 0.462 CB 1.162 27 residues pruned to eliminate duplicates Z: 12 6.116 1.468 0.883 0.441 0.727 0.636 N 0.974 12 residues pruned to eliminate duplicates Z: 50 19.148 1.866 0.414 0.527 0.878 0.531 CB 1.150 50 residues pruned to eliminate duplicates Z: 17 10.345 1.827 0.906 0.336 0.750 0.438 CB 1.184 17 residues pruned to eliminate duplicates Z: 9 9.924 1.906 0.914 0.468 0.750 0.625 N 1.324 9 residues pruned to eliminate duplicates Z: 15 11.976 1.890 0.609 0.437 0.857 0.500 N 1.310 15 residues pruned to eliminate duplicates Z: 9 10.922 1.940 1.001 0.500 0.750 0.500 N 1.325 9 residues pruned to eliminate duplicates Z: 18 11.929 1.852 0.513 0.476 0.765 0.412 CB 1.383 18 residues pruned to eliminate duplicates Z: 12 8.701 1.847 0.498 0.501 0.818 0.545 CB 1.157 12 residues pruned to eliminate duplicates Z: 15 10.088 1.890 0.515 0.403 0.786 0.429 CB 1.326 15 residues pruned to eliminate duplicates Z: 11 8.801 1.906 0.579 0.476 0.700 0.500 N 1.354 11 residues pruned to eliminate duplicates Z: 18 10.452 1.798 0.575 0.418 0.824 0.471 CB 1.183 18 residues pruned to eliminate duplicates Z: 6 3.830 1.803 0.488 0.418 0.800 0.600 CB 0.870 Z: 9 12.483 1.832 0.544 0.837 1.000 0.875 CB 1.167 15 residues pruned to eliminate duplicates Z: 18 10.811 1.773 0.635 0.538 0.706 0.529 CB 1.235 18 residues pruned to eliminate duplicates Z: 12 13.815 1.871 0.645 0.694 0.909 0.727 CB 1.247 12 residues pruned to eliminate duplicates Z: 34 20.871 1.897 0.539 0.646 0.909 0.606 CB 1.195 34 residues pruned to eliminate duplicates Z: 17 13.066 1.854 0.276 0.767 0.938 0.750 CB 1.162 17 residues pruned to eliminate duplicates Z: 20 15.938 1.972 0.370 0.720 0.947 0.579 CB 1.171 20 residues pruned to eliminate duplicates Z: 13 20.378 2.000 0.489 0.934 1.000 1.000 CB 1.377 13 residues pruned to eliminate duplicates Z: 35 24.286 1.939 0.653 0.632 0.882 0.529 CB 1.301 42 residues pruned to eliminate duplicates Z: 16 13.783 1.873 0.553 0.865 0.933 0.467 CB 0.960 16 residues pruned to eliminate duplicates Z: 22 12.672 1.916 0.593 0.542 0.857 0.619 CB 1.015 24 residues pruned to eliminate duplicates Z: 19 18.516 1.840 0.541 0.905 0.944 0.611 CB 1.160 19 residues pruned to eliminate duplicates Z: 16 12.002 1.811 0.291 0.639 1.000 0.400 CB 1.164 16 residues pruned to eliminate duplicates Z: 33 23.132 1.929 0.611 0.643 1.000 0.656 CB 1.151 31 residues pruned to eliminate duplicates Z: 15 13.774 1.875 0.520 0.817 0.929 0.786 CB 1.056 15 residues pruned to eliminate duplicates Z: 31 11.784 1.780 0.331 0.461 0.867 0.467 CB 1.091 31 residues pruned to eliminate duplicates Z: 16 14.837 2.029 0.514 0.683 0.800 0.600 CB 1.317 16 residues pruned to eliminate duplicates Z: 23 13.261 1.895 0.358 0.642 0.955 0.500 CB 1.008 23 residues pruned to eliminate duplicates Z: 17 12.140 1.925 0.505 0.534 0.812 0.500 CB 1.247 17 residues pruned to eliminate duplicates Z: 17 7.537 1.868 0.277 0.295 0.938 0.500 CB 1.059 17 residues pruned to eliminate duplicates Z: 30 10.354 1.844 0.542 0.418 0.759 0.448 CB 0.971 30 residues pruned to eliminate duplicates Z: 17 9.142 1.828 0.529 0.365 0.875 0.625 CB 1.080 17 residues pruned to eliminate duplicates Z: 13 7.191 2.026 0.341 0.350 0.833 0.500 CB 1.079 13 residues pruned to eliminate duplicates Z: 15 9.133 1.935 0.393 0.410 0.929 0.429 CB 1.072 15 residues pruned to eliminate duplicates Z: 21 6.929 1.772 0.278 0.250 0.850 0.300 CB 1.073 21 residues pruned to eliminate duplicates Z: 13 8.122 1.816 0.694 0.303 0.833 0.333 CB 1.140 13 residues pruned to eliminate duplicates Z: 22 9.208 1.780 0.637 0.304 0.810 0.429 CB 1.060 22 residues pruned to eliminate duplicates Z: 31 18.755 1.888 0.618 0.539 0.900 0.533 CB 1.198 31 residues pruned to eliminate duplicates Z: 18 6.715 1.744 0.520 0.261 0.706 0.471 CB 1.143 18 residues pruned to eliminate duplicates Z: 17 8.207 1.889 0.382 0.268 0.938 0.375 CB 1.092 17 residues pruned to eliminate duplicates Z: 8 3.413 1.558 0.419 0.505 0.714 0.429 CB 0.813 8 residues pruned to eliminate duplicates Z: 19 9.644 1.856 0.377 0.410 0.944 0.611 CB 1.035 19 residues pruned to eliminate duplicates Z: 18 11.491 1.867 0.506 0.440 0.824 0.588 CB 1.281 18 residues pruned to eliminate duplicates Z: 7 6.200 1.601 0.762 0.783 0.833 0.333 CB 0.839 7 residues pruned to eliminate duplicates Z: 9 6.647 1.551 0.523 0.759 0.875 0.750 N 0.903 9 residues pruned to eliminate duplicates Z: 25 10.242 1.668 0.606 0.414 0.792 0.458 CB 1.078 25 residues pruned to eliminate duplicates Z: 9 7.315 1.600 0.486 0.705 0.750 0.375 N 1.204 9 residues pruned to eliminate duplicates Z: 17 17.664 1.816 0.468 0.798 1.000 0.750 N 1.277 17 residues pruned to eliminate duplicates Z: 12 12.097 1.793 0.753 0.457 0.909 0.636 CB 1.334 12 residues pruned to eliminate duplicates Z: 16 15.120 1.841 0.443 0.774 0.933 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 8 3.458 1.729 0.642 0.261 0.429 0.429 O 1.412 8 residues pruned to eliminate duplicates Z: 15 11.996 1.846 0.567 0.655 0.786 0.429 CB 1.221 15 residues pruned to eliminate duplicates Z: 20 14.838 1.817 0.445 0.640 0.895 0.684 CB 1.272 19 residues pruned to eliminate duplicates Z: 14 14.385 1.710 0.431 0.862 0.923 0.692 CB 1.297 16 residues pruned to eliminate duplicates Z: 14 13.989 1.686 0.576 0.800 0.923 0.615 CB 1.217 14 residues pruned to eliminate duplicates Z: 13 11.448 1.799 0.321 0.877 0.917 0.750 CB 1.101 13 residues pruned to eliminate duplicates Z: 18 12.674 1.808 0.496 0.642 0.824 0.765 CB 1.208 18 residues pruned to eliminate duplicates Z: 16 14.088 1.838 0.552 0.654 0.867 0.600 CB 1.275 16 residues pruned to eliminate duplicates Z: 18 13.874 1.791 0.705 0.642 0.765 0.412 CB 1.263 18 residues pruned to eliminate duplicates Z: 15 11.097 1.834 0.280 0.720 0.786 0.571 CB 1.318 15 residues pruned to eliminate duplicates Z: 14 13.803 1.753 0.337 0.737 1.000 0.538 CB 1.320 14 residues pruned to eliminate duplicates Z: 21 15.049 1.796 0.577 0.594 0.850 0.450 CB 1.277 21 residues pruned to eliminate duplicates Z: 16 15.605 1.855 0.667 0.669 0.800 0.467 CB 1.392 16 residues pruned to eliminate duplicates Z: 17 13.494 1.877 0.345 0.623 0.875 0.438 CB 1.360 17 residues pruned to eliminate duplicates Z: 17 14.192 1.852 0.423 0.637 0.938 0.625 CB 1.264 17 residues pruned to eliminate duplicates Z: 14 15.447 1.900 0.925 0.704 0.923 0.462 CB 1.054 14 residues pruned to eliminate duplicates Z: 17 15.746 1.959 0.661 0.607 0.875 0.375 CB 1.248 17 residues pruned to eliminate duplicates Z: 13 19.143 2.082 0.716 0.725 0.917 0.833 CB 1.377 13 residues pruned to eliminate duplicates Z: 13 17.660 2.003 0.697 0.643 0.917 0.500 N 1.432 11 residues pruned to eliminate duplicates Z: 11 14.275 1.915 0.952 0.724 0.800 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 16 13.079 1.979 0.558 0.645 0.867 0.600 CB 1.104 16 residues pruned to eliminate duplicates Z: 25 19.630 2.039 0.526 0.500 0.958 0.625 CB 1.343 25 residues pruned to eliminate duplicates Z: 13 19.633 1.901 0.907 0.867 0.917 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 16 20.985 2.079 0.586 0.636 1.000 0.600 CB 1.448 16 residues pruned to eliminate duplicates Z: 16 19.575 2.040 0.582 0.715 1.000 0.667 CB 1.289 16 residues pruned to eliminate duplicates Z: 16 17.742 2.022 0.569 0.691 0.933 0.600 CB 1.299 16 residues pruned to eliminate duplicates Z: 18 12.405 1.883 0.564 0.573 0.941 0.647 CB 1.012 17 residues pruned to eliminate duplicates Z: 8 7.397 1.562 0.474 0.495 1.000 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 9 8.567 2.140 0.392 0.281 1.000 0.750 CB 1.302 9 residues pruned to eliminate duplicates Z: 11 4.852 1.949 0.341 0.264 0.700 0.500 CB 1.098 11 residues pruned to eliminate duplicates Z: 13 9.928 1.919 0.593 0.305 0.833 0.583 CB 1.398 13 residues pruned to eliminate duplicates Z: 12 7.423 2.023 0.331 0.333 0.818 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 16 17.803 1.904 0.709 0.634 0.800 0.533 N 1.558 16 residues pruned to eliminate duplicates Z: 17 18.825 1.852 0.588 0.619 1.000 0.375 N 1.430 17 residues pruned to eliminate duplicates Z: 14 22.074 1.939 0.825 0.756 0.923 0.692 CB 1.492 14 residues pruned to eliminate duplicates Z: 22 19.565 1.766 0.786 0.539 0.905 0.571 CB 1.439 19 residues pruned to eliminate duplicates Z: 14 21.490 1.884 0.784 0.896 1.000 0.923 CB 1.269 17 residues pruned to eliminate duplicates Z: 6 3.519 1.361 0.678 0.273 0.800 0.800 N 1.114 6 residues pruned to eliminate duplicates Z: 22 15.805 1.796 0.706 0.541 0.762 0.571 CB 1.418 21 residues pruned to eliminate duplicates Z: 13 17.414 1.871 0.436 0.792 0.917 0.667 N 1.580 13 residues pruned to eliminate duplicates Z: 13 14.535 1.864 0.698 0.623 0.917 0.667 N 1.288 13 residues pruned to eliminate duplicates Z: 10 8.861 1.895 0.432 0.319 0.778 0.444 N 1.708 10 residues pruned to eliminate duplicates Z: 14 17.578 1.881 0.516 0.866 1.000 0.769 CB 1.251 14 residues pruned to eliminate duplicates 442 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 11 D: 8 E: 7 F: 7 G: 22 H: 7 I: 8 J: 6 K: 32 L: 10 M: 25 N: 22 O: 18 P: 24 Q: 8 R: 17 S: 10 T: 22 U: 60 V: 18 W: 54 X: 18 Y: 11 CC for partial structure against native data = 31.02 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.804, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.821, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.834, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.836, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.839, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.838, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.837, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.835, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2800 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 514 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 22.685 2.067 0.788 0.839 1.000 0.727 CB 1.382 B: 7 7.776 1.919 0.249 0.612 0.833 0.500 CB 1.429 C: 14 20.927 1.973 0.564 0.862 1.000 0.692 CB 1.381 D: 10 20.710 2.211 0.563 0.870 0.889 0.889 CB 1.642 9 residues pruned to eliminate duplicates E: 7 6.341 1.933 -0.098 0.702 0.833 0.833 CB 1.483 7 residues pruned to eliminate duplicates F: 14 17.608 2.014 0.727 0.907 1.000 0.692 CB 0.998 G: 16 23.719 2.003 0.634 0.880 1.000 0.867 CB 1.356 H: 13 18.422 2.005 0.271 0.845 1.000 1.000 CB 1.552 13 residues pruned to eliminate duplicates I: 17 14.833 1.843 0.315 0.897 1.000 0.875 CB 1.095 J: 10 5.123 1.779 0.461 0.467 0.556 0.333 CB 1.223 K: 18 21.119 1.926 0.428 0.860 1.000 0.941 CB 1.369 17 residues pruned to eliminate duplicates L: 8 10.252 1.888 0.188 0.823 1.000 0.857 CB 1.306 M: 12 9.882 1.913 0.336 0.820 0.909 0.818 CB 0.971 12 residues pruned to eliminate duplicates N: 8 20.361 2.253 0.578 0.894 1.000 1.000 CB 1.552 8 residues pruned to eliminate duplicates O: 16 20.633 1.975 0.558 0.875 0.933 0.867 CB 1.349 13 residues pruned to eliminate duplicates P: 9 7.310 1.875 0.644 0.468 0.625 0.500 O 1.386 Q: 12 8.764 2.070 0.459 0.451 0.818 0.636 CB 1.124 R: 10 14.164 1.799 0.408 0.844 1.000 0.889 N 1.386 S: 11 6.204 1.887 0.435 0.365 0.700 0.500 CB 1.197 8 residues pruned to eliminate duplicates T: 11 8.547 2.047 -0.211 0.901 1.000 0.900 CB 1.195 11 residues pruned to eliminate duplicates U: 6 3.872 1.396 0.344 0.591 1.000 0.400 CB 0.846 V: 17 17.591 1.896 0.522 0.787 0.938 0.750 CB 1.263 17 residues pruned to eliminate duplicates W: 6 5.858 1.833 0.409 0.573 1.000 0.400 CB 0.945 X: 13 10.965 1.923 0.454 0.424 0.917 0.667 CB 1.336 Y: 12 12.464 2.039 0.318 0.755 0.818 0.727 CB 1.362 12 residues pruned to eliminate duplicates Z: 16 19.770 1.791 0.624 0.916 1.000 0.867 CB 1.239 Z: 7 8.336 2.061 1.288 0.759 0.667 0.500 CB 0.860 Z: 15 17.550 1.765 0.465 0.908 0.929 0.714 O 1.388 Z: 12 19.783 1.784 0.912 0.901 0.909 0.818 N 1.373 Z: 10 16.516 1.833 0.613 0.823 1.000 0.556 N 1.408 10 residues pruned to eliminate duplicates Z: 14 22.306 1.791 0.967 0.917 1.000 1.000 CB 1.239 12 residues pruned to eliminate duplicates Z: 12 15.676 1.853 0.331 0.883 0.909 0.909 CB 1.524 12 residues pruned to eliminate duplicates Z: 13 16.983 1.726 0.657 0.854 0.917 0.833 CB 1.382 13 residues pruned to eliminate duplicates Z: 13 6.977 1.795 0.439 0.520 1.000 0.583 CB 0.765 7 residues pruned to eliminate duplicates Z: 11 14.286 2.019 0.624 0.813 0.900 0.600 CB 1.166 9 residues pruned to eliminate duplicates Z: 8 8.710 1.682 0.519 0.574 0.857 0.571 CA 1.399 Z: 25 21.917 2.038 0.408 0.666 0.958 0.875 CB 1.395 21 residues pruned to eliminate duplicates Z: 18 11.699 1.911 0.289 0.494 0.882 0.647 CB 1.314 Z: 7 7.348 1.826 0.319 0.725 1.000 0.833 CB 1.017 Z: 13 6.212 1.880 0.327 0.357 0.833 0.500 CB 1.007 12 residues pruned to eliminate duplicates Z: 7 8.248 1.723 0.700 0.625 0.833 0.833 O 1.226 Z: 8 6.739 2.100 0.527 0.847 1.000 0.857 CB 0.590 7 residues pruned to eliminate duplicates Z: 15 17.873 1.718 0.712 0.912 0.929 0.857 CB 1.239 15 residues pruned to eliminate duplicates Z: 13 18.890 1.922 0.394 0.905 1.000 0.917 O 1.449 13 residues pruned to eliminate duplicates Z: 8 14.174 1.965 0.328 0.872 1.000 1.000 N 1.497 Z: 8 5.722 1.726 0.285 0.446 0.857 0.571 CB 1.203 Z: 6 4.056 1.868 0.669 0.886 1.000 1.000 CB 0.420 Z: 10 10.242 1.747 0.273 0.867 0.778 0.778 CB 1.443 Z: 11 10.439 2.035 0.392 0.350 0.900 0.700 CB 1.524 11 residues pruned to eliminate duplicates Z: 22 16.000 1.965 0.398 0.522 0.857 0.619 CB 1.451 Z: 12 8.750 1.826 0.664 0.758 0.727 0.545 CB 0.949 12 residues pruned to eliminate duplicates Z: 11 5.341 2.039 0.047 0.539 0.600 0.300 CB 1.269 11 residues pruned to eliminate duplicates Z: 8 5.102 1.675 0.317 0.399 0.714 0.429 CB 1.360 6 1.154 1.802 -0.178 0.287 0.400 0.400 N 1.108 ? Z: 14 29.230 2.036 0.910 0.931 1.000 0.923 CB 1.458 15 residues pruned to eliminate duplicates Z: 12 5.592 1.757 0.345 0.461 0.636 0.545 O 1.167 Z: 13 17.856 1.925 0.510 0.760 0.917 0.583 O 1.536 13 residues pruned to eliminate duplicates Z: 6 4.406 1.626 0.763 0.313 0.600 0.600 O 1.409 Z: 6 11.149 1.684 1.206 0.675 0.800 0.800 N 1.428 Z: 14 19.977 2.040 0.809 0.875 0.846 0.615 CB 1.291 14 residues pruned to eliminate duplicates Z: 24 12.705 1.859 0.577 0.415 0.913 0.391 CB 1.081 18 residues pruned to eliminate duplicates Z: 17 18.845 1.982 0.382 0.827 0.875 0.750 N 1.481 17 residues pruned to eliminate duplicates Z: 17 25.338 2.029 0.654 0.891 1.000 0.875 CB 1.357 17 residues pruned to eliminate duplicates Z: 10 10.655 1.765 0.104 0.867 1.000 0.778 CB 1.333 Z: 10 10.311 1.973 0.200 0.810 0.889 0.778 CB 1.246 10 residues pruned to eliminate duplicates Z: 18 12.566 1.923 0.301 0.774 0.882 0.706 CB 1.083 18 residues pruned to eliminate duplicates Z: 17 19.385 2.018 0.343 0.897 1.000 0.938 CB 1.280 17 residues pruned to eliminate duplicates Z: 10 8.621 1.909 0.301 0.522 1.000 0.556 CB 1.132 13 residues pruned to eliminate duplicates Z: 6 4.685 1.752 0.740 0.393 1.000 0.400 CB 0.770 6 residues pruned to eliminate duplicates Z: 44 18.184 1.823 0.519 0.537 0.884 0.535 CB 1.092 28 residues pruned to eliminate duplicates Z: 8 9.734 1.719 0.498 0.790 0.857 0.714 CB 1.292 Z: 15 14.042 1.670 0.674 0.804 0.929 0.643 CB 1.109 15 residues pruned to eliminate duplicates Z: 7 3.587 1.681 0.190 0.878 1.000 0.833 CB 0.531 Z: 10 5.153 1.798 -0.063 0.499 0.889 0.444 CB 1.148 11 residues pruned to eliminate duplicates Z: 6 4.467 1.744 0.152 0.534 1.000 0.600 CB 0.961 6 residues pruned to eliminate duplicates Z: 16 16.704 1.838 0.322 0.889 1.000 0.600 CB 1.279 16 residues pruned to eliminate duplicates Z: 16 17.713 1.855 0.891 0.908 0.933 0.600 CB 0.992 16 residues pruned to eliminate duplicates Z: 7 5.179 1.787 0.459 0.487 0.667 0.667 N 1.232 Z: 13 20.139 1.947 0.635 0.861 0.917 0.583 N 1.464 16 residues pruned to eliminate duplicates Z: 9 8.457 1.518 0.949 0.645 0.875 0.500 N 1.009 8 residues pruned to eliminate duplicates Z: 20 18.019 1.926 0.655 0.585 0.895 0.579 CB 1.336 13 residues pruned to eliminate duplicates Z: 10 10.850 1.821 0.506 0.782 0.889 0.667 CA 1.157 10 residues pruned to eliminate duplicates Z: 13 24.103 2.007 0.594 0.845 1.000 0.583 N 1.617 13 residues pruned to eliminate duplicates Z: 16 19.250 1.724 0.751 0.868 1.000 0.800 CB 1.204 20 residues pruned to eliminate duplicates Z: 14 8.672 1.996 0.412 0.440 0.769 0.538 CB 1.181 13 residues pruned to eliminate duplicates Z: 15 9.024 1.837 0.521 0.368 0.857 0.571 CB 1.160 10 residues pruned to eliminate duplicates Z: 20 16.638 1.795 0.334 0.854 0.947 0.737 CB 1.243 18 residues pruned to eliminate duplicates Z: 6 3.420 1.652 0.402 0.484 0.600 0.600 CB 1.119 Z: 16 9.507 1.779 0.647 0.373 0.733 0.267 CB 1.308 17 residues pruned to eliminate duplicates Z: 18 20.472 1.932 0.426 0.806 0.941 0.882 CB 1.466 17 residues pruned to eliminate duplicates Z: 6 2.807 1.893 0.576 0.342 0.400 0.400 N 1.251 Z: 13 11.504 1.563 0.537 0.835 0.917 0.750 CB 1.130 8 residues pruned to eliminate duplicates Z: 18 24.202 1.863 0.710 0.880 1.000 0.765 CB 1.335 18 residues pruned to eliminate duplicates Z: 7 15.899 2.015 0.684 0.881 1.000 0.833 CB 1.385 8 residues pruned to eliminate duplicates Z: 12 8.794 1.867 0.549 0.551 0.727 0.727 CB 1.199 7 residues pruned to eliminate duplicates Z: 6 6.576 1.630 0.601 0.625 1.000 0.600 CB 1.002 Z: 14 16.546 1.870 0.470 0.869 1.000 1.000 CB 1.219 14 residues pruned to eliminate duplicates Z: 13 23.473 2.108 0.550 0.926 1.000 1.000 CB 1.454 13 residues pruned to eliminate duplicates Z: 6 7.371 1.668 0.928 0.793 0.800 0.800 N 0.991 6 residues pruned to eliminate duplicates Z: 10 13.119 1.721 0.389 0.884 1.000 0.889 CB 1.323 10 residues pruned to eliminate duplicates Z: 13 20.139 2.077 0.632 0.914 0.917 0.833 CB 1.323 13 residues pruned to eliminate duplicates Z: 9 5.662 1.693 0.507 0.479 0.750 0.625 CB 1.069 Z: 14 17.591 2.022 0.512 0.901 1.000 0.923 CB 1.139 14 residues pruned to eliminate duplicates Z: 8 8.814 1.889 0.131 0.543 0.857 0.571 O 1.745 8 residues pruned to eliminate duplicates Z: 15 27.349 2.031 0.748 0.921 1.000 0.714 CB 1.449 14 residues pruned to eliminate duplicates Z: 17 23.602 1.973 0.669 0.802 1.000 0.750 CB 1.376 17 residues pruned to eliminate duplicates Z: 17 21.820 2.006 0.644 0.890 1.000 0.875 CB 1.190 17 residues pruned to eliminate duplicates Z: 9 6.030 1.768 0.431 0.478 0.750 0.625 CB 1.149 Z: 6 9.480 1.770 0.414 0.774 1.000 1.000 CB 1.329 7 residues pruned to eliminate duplicates Z: 16 15.892 1.996 0.216 0.884 0.933 0.867 CB 1.309 16 residues pruned to eliminate duplicates Z: 16 19.272 1.819 0.557 0.884 1.000 0.867 CB 1.270 14 residues pruned to eliminate duplicates Z: 20 17.130 1.952 0.784 0.525 0.895 0.684 CB 1.230 20 residues pruned to eliminate duplicates Z: 10 18.704 2.053 0.644 0.921 1.000 1.000 CB 1.300 10 residues pruned to eliminate duplicates Z: 9 12.572 1.651 0.556 0.770 1.000 0.875 CB 1.362 10 residues pruned to eliminate duplicates Z: 20 21.916 1.749 0.686 0.862 1.000 0.789 CB 1.251 19 residues pruned to eliminate duplicates Z: 14 4.000 1.687 0.327 0.132 0.692 0.385 CB 1.132 12 residues pruned to eliminate duplicates Z: 6 4.837 1.552 1.231 0.448 0.600 0.600 N 1.098 6 residues pruned to eliminate duplicates Z: 9 14.177 1.823 0.425 0.790 1.000 0.750 CB 1.496 10 residues pruned to eliminate duplicates Z: 24 8.587 1.868 0.173 0.256 0.870 0.391 CB 1.243 22 residues pruned to eliminate duplicates Z: 15 7.193 1.758 0.526 0.395 0.786 0.429 CB 1.020 15 residues pruned to eliminate duplicates Z: 22 17.259 1.739 0.911 0.470 0.905 0.476 CB 1.292 18 residues pruned to eliminate duplicates Z: 12 11.217 1.714 0.429 0.841 1.000 0.636 CB 1.030 15 residues pruned to eliminate duplicates Z: 15 11.001 1.758 0.454 0.491 0.929 0.500 CB 1.250 15 residues pruned to eliminate duplicates Z: 18 14.293 1.893 0.189 0.859 1.000 0.765 CB 1.134 8 residues pruned to eliminate duplicates Z: 10 4.298 1.539 0.258 0.375 0.778 0.556 CB 1.088 Z: 9 12.089 1.566 0.892 0.775 1.000 1.000 CA 1.131 Z: 12 9.076 1.872 0.495 0.355 0.818 0.545 CB 1.398 Z: 10 10.608 1.853 0.558 0.476 0.889 0.667 CB 1.412 10 residues pruned to eliminate duplicates Z: 10 6.175 1.558 0.191 0.688 1.000 0.778 CB 0.934 9 residues pruned to eliminate duplicates Z: 11 7.288 1.860 0.219 0.568 0.800 0.600 CB 1.190 12 residues pruned to eliminate duplicates Z: 7 4.869 1.643 0.609 0.480 0.667 0.333 N 1.151 Z: 11 11.110 1.556 0.424 0.912 1.000 0.900 CB 1.123 Z: 7 3.522 1.871 0.841 0.859 0.833 0.833 CB 0.369 Z: 21 20.600 1.809 0.434 0.878 1.000 0.950 CB 1.289 18 residues pruned to eliminate duplicates Z: 12 6.967 1.933 0.399 0.340 0.818 0.364 CB 1.129 12 residues pruned to eliminate duplicates Z: 15 16.148 1.911 0.598 0.543 1.000 0.714 CB 1.355 15 residues pruned to eliminate duplicates Z: 10 10.840 1.648 0.454 0.830 1.000 0.778 CB 1.134 10 residues pruned to eliminate duplicates Z: 10 15.420 1.783 0.570 0.905 1.000 1.000 N 1.306 10 residues pruned to eliminate duplicates Z: 9 9.641 1.789 0.476 0.820 0.750 0.375 N 1.304 9 residues pruned to eliminate duplicates 6 1.593 1.607 -0.208 0.303 0.800 0.400 CB 0.871 ? Z: 14 21.712 1.993 0.646 0.939 1.000 0.769 CB 1.275 14 residues pruned to eliminate duplicates Z: 29 13.740 1.825 0.340 0.512 0.929 0.464 CB 1.130 29 residues pruned to eliminate duplicates Z: 17 20.659 1.964 0.362 0.885 1.000 0.750 CB 1.394 17 residues pruned to eliminate duplicates Z: 8 3.747 1.544 0.676 0.209 0.857 0.429 CB 0.900 Z: 14 27.234 2.063 0.756 0.922 1.000 0.769 CB 1.466 14 residues pruned to eliminate duplicates Z: 13 6.346 1.757 0.350 0.284 0.833 0.417 CB 1.182 Z: 7 5.443 1.703 0.309 0.865 1.000 0.667 CB 0.731 7 residues pruned to eliminate duplicates Z: 6 2.190 1.261 0.583 0.472 0.800 0.600 CB 0.631 Z: 7 10.518 1.969 1.020 0.840 0.833 0.667 CB 0.967 7 residues pruned to eliminate duplicates Z: 8 5.233 1.749 0.638 0.412 0.714 0.429 CB 1.060 9 residues pruned to eliminate duplicates Z: 14 4.207 1.538 0.441 0.264 0.769 0.385 CB 0.895 Z: 21 12.823 1.961 0.404 0.677 0.900 0.400 CB 0.983 16 residues pruned to eliminate duplicates Z: 6 7.583 1.680 0.611 0.804 1.000 0.400 CB 0.961 Z: 9 10.969 1.655 0.504 0.830 1.000 1.000 N 1.172 9 residues pruned to eliminate duplicates 6 1.379 1.678 0.792 0.283 0.400 0.400 CB 0.655 ? Z: 14 20.756 1.944 0.683 0.813 0.923 0.692 CB 1.452 14 residues pruned to eliminate duplicates Z: 16 16.671 1.894 0.316 0.861 0.933 0.800 CB 1.361 16 residues pruned to eliminate duplicates Z: 20 11.185 1.828 0.488 0.379 0.842 0.632 CB 1.274 20 residues pruned to eliminate duplicates Z: 12 14.022 1.675 0.395 0.893 1.000 0.818 O 1.299 12 residues pruned to eliminate duplicates Z: 17 9.828 1.875 0.557 0.416 0.812 0.500 CB 1.131 14 residues pruned to eliminate duplicates Z: 10 6.782 1.697 0.325 0.454 0.778 0.444 O 1.355 Z: 8 13.251 1.786 0.530 0.877 1.000 0.714 CB 1.332 8 residues pruned to eliminate duplicates Z: 17 22.442 2.013 0.454 0.917 1.000 0.938 CB 1.352 17 residues pruned to eliminate duplicates Z: 10 6.985 1.715 0.602 0.750 0.889 0.667 CB 0.762 6 residues pruned to eliminate duplicates Z: 15 15.579 1.907 0.529 0.819 0.857 0.714 CB 1.263 15 residues pruned to eliminate duplicates Z: 10 3.977 1.800 0.086 0.354 0.889 0.444 CB 0.894 Z: 11 11.363 1.955 0.666 0.725 0.900 0.600 CB 1.001 11 residues pruned to eliminate duplicates Z: 9 8.154 2.023 0.445 0.821 1.000 0.875 CB 0.747 15 residues pruned to eliminate duplicates Z: 13 15.339 1.852 0.895 0.845 0.833 0.500 CB 1.125 13 residues pruned to eliminate duplicates Z: 8 9.021 1.920 0.586 0.889 1.000 0.857 CB 0.806 Z: 19 13.876 1.774 0.510 0.802 0.889 0.833 CB 1.056 19 residues pruned to eliminate duplicates Z: 9 4.781 1.429 0.700 0.483 0.750 0.500 N 0.944 6 1.324 1.803 0.260 0.827 1.000 0.800 CB 0.196 ? Z: 25 19.610 2.069 0.342 0.618 0.917 0.708 CB 1.406 25 residues pruned to eliminate duplicates Z: 8 4.065 1.781 0.280 0.472 0.857 0.571 CB 0.809 8 residues pruned to eliminate duplicates Z: 10 4.747 1.607 0.643 0.748 0.778 0.444 CB 0.618 10 residues pruned to eliminate duplicates Z: 7 5.977 1.613 0.485 0.504 1.000 0.667 CB 1.014 Z: 11 14.727 1.812 0.359 0.931 1.000 1.000 CB 1.321 11 residues pruned to eliminate duplicates Z: 18 18.905 1.897 0.414 0.839 0.941 0.882 CB 1.355 18 residues pruned to eliminate duplicates Z: 7 4.612 1.824 0.123 0.306 1.000 0.333 N 1.140 Z: 11 16.549 1.885 0.798 0.866 0.800 0.800 CB 1.412 11 residues pruned to eliminate duplicates Z: 16 7.356 1.796 0.206 0.397 0.867 0.533 CB 1.127 16 residues pruned to eliminate duplicates 8 0.761 1.777 0.582 0.397 0.857 0.429 CB 0.133 ? Z: 9 3.609 1.594 0.118 0.220 0.750 0.250 N 1.327 9 residues pruned to eliminate duplicates Z: 6 2.712 1.245 0.273 0.681 1.000 0.600 N 0.647 Z: 19 19.721 1.887 0.485 0.811 1.000 0.667 CB 1.265 19 residues pruned to eliminate duplicates Z: 15 27.136 2.054 0.583 0.905 1.000 0.929 CB 1.587 16 residues pruned to eliminate duplicates Z: 6 2.015 1.834 0.184 0.100 0.600 0.400 CB 1.152 6 residues pruned to eliminate duplicates Z: 10 3.320 1.599 0.622 0.329 0.778 0.444 CB 0.662 Z: 24 7.904 1.720 0.482 0.390 0.783 0.391 CB 0.929 24 residues pruned to eliminate duplicates Z: 14 15.506 1.880 0.478 0.921 0.923 0.923 CB 1.180 14 residues pruned to eliminate duplicates Z: 12 19.873 1.928 0.590 0.874 1.000 0.727 CB 1.423 12 residues pruned to eliminate duplicates Z: 20 18.785 1.957 0.739 0.581 0.947 0.684 CB 1.236 20 residues pruned to eliminate duplicates Z: 11 4.372 1.524 0.124 0.564 0.800 0.700 CB 0.947 11 residues pruned to eliminate duplicates 8 1.677 1.486 0.137 0.284 0.714 0.286 CB 0.670 ? Z: 16 15.129 2.063 0.428 0.647 0.933 0.600 CB 1.240 17 residues pruned to eliminate duplicates Z: 8 14.780 1.950 0.399 0.886 1.000 0.857 CB 1.478 8 residues pruned to eliminate duplicates Z: 10 13.900 1.703 0.846 0.834 1.000 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 7 4.192 1.785 0.046 0.835 1.000 0.833 CB 0.687 Z: 16 11.997 1.831 0.661 0.756 0.867 0.667 CB 0.936 16 residues pruned to eliminate duplicates Z: 8 15.020 1.951 0.743 0.836 1.000 0.429 CB 1.249 8 residues pruned to eliminate duplicates Z: 7 4.621 1.566 0.497 0.341 0.833 0.500 N 1.149 Z: 9 11.166 1.706 0.500 0.833 1.000 0.875 CB 1.158 9 residues pruned to eliminate duplicates Z: 13 5.943 1.804 0.333 0.622 0.833 0.750 CB 0.763 7 residues pruned to eliminate duplicates Z: 10 10.663 1.732 0.654 0.830 0.778 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 14 9.616 1.857 0.377 0.840 1.000 0.846 CB 0.778 13 residues pruned to eliminate duplicates Z: 14 14.425 1.828 0.763 0.485 1.000 0.615 CB 1.260 14 residues pruned to eliminate duplicates Z: 14 14.136 1.944 0.230 0.791 1.000 0.846 CB 1.270 14 residues pruned to eliminate duplicates Z: 13 8.628 1.876 0.449 0.421 0.833 0.417 CB 1.194 13 residues pruned to eliminate duplicates Z: 11 9.760 1.802 1.016 0.860 0.800 0.500 CB 0.781 11 residues pruned to eliminate duplicates Z: 12 11.087 1.685 0.426 0.888 1.000 0.727 CB 1.002 Z: 9 6.066 1.778 0.538 0.466 0.750 0.625 N 1.083 Z: 8 9.214 1.777 0.520 0.853 0.857 0.857 CB 1.112 8 residues pruned to eliminate duplicates Z: 10 2.364 1.327 0.270 0.328 0.778 0.333 N 0.725 Z: 12 5.744 1.749 0.303 0.280 0.818 0.455 CB 1.191 12 residues pruned to eliminate duplicates Z: 20 17.053 1.694 0.540 0.731 1.000 0.632 CB 1.218 20 residues pruned to eliminate duplicates Z: 8 2.751 1.631 0.101 0.318 0.571 0.286 N 1.238 Z: 6 4.136 1.554 0.220 0.770 1.000 0.800 CB 0.768 Z: 11 5.840 1.725 0.507 0.290 0.700 0.500 CB 1.285 11 residues pruned to eliminate duplicates Z: 6 2.399 1.273 0.394 0.305 0.800 0.600 CB 0.938 Z: 10 4.708 1.562 0.687 0.271 0.667 0.444 CB 1.159 Z: 10 8.002 1.831 0.973 0.885 1.000 0.667 CB 0.533 Z: 6 7.456 1.759 0.334 0.645 1.000 0.800 O 1.241 Z: 10 9.557 1.702 0.712 0.821 0.778 0.667 CB 1.064 10 residues pruned to eliminate duplicates Z: 18 17.192 1.793 0.312 0.847 1.000 0.706 O 1.317 18 residues pruned to eliminate duplicates Z: 6 3.466 1.496 0.753 0.676 0.600 0.600 CB 0.838 Z: 16 20.636 1.822 0.668 0.824 1.000 0.800 N 1.325 12 residues pruned to eliminate duplicates Z: 10 12.214 1.636 0.777 0.871 0.889 0.778 CB 1.149 10 residues pruned to eliminate duplicates Z: 16 18.160 1.739 0.634 0.812 1.000 0.600 CB 1.258 16 residues pruned to eliminate duplicates Z: 11 4.221 1.661 0.476 0.220 0.700 0.500 CB 1.080 11 residues pruned to eliminate duplicates Z: 9 7.280 1.634 0.574 0.290 1.000 0.375 N 1.267 Z: 21 19.296 1.832 0.512 0.843 1.000 0.750 CB 1.159 21 residues pruned to eliminate duplicates Z: 6 3.306 1.591 0.650 0.713 0.800 0.600 O 0.580 Z: 7 5.371 1.582 0.865 0.568 0.833 0.833 CB 0.835 Z: 10 3.758 1.671 0.194 0.306 0.778 0.444 CB 1.001 10 residues pruned to eliminate duplicates Z: 8 7.717 1.657 0.500 0.858 1.000 1.000 CB 0.864 Z: 7 3.023 1.653 0.253 0.413 0.833 0.667 CB 0.783 Z: 9 15.520 1.898 0.871 0.686 1.000 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 8 5.867 1.584 0.947 0.191 1.000 0.857 N 1.040 Z: 7 3.606 1.326 0.264 0.582 1.000 0.667 CB 0.811 Z: 9 8.902 1.711 0.479 0.510 0.875 0.500 CB 1.407 16 residues pruned to eliminate duplicates Z: 12 13.515 1.822 0.646 0.462 1.000 0.818 CB 1.413 12 residues pruned to eliminate duplicates Z: 10 4.594 1.295 0.708 0.295 0.889 0.333 CB 0.980 Z: 7 6.983 1.595 1.064 0.445 0.833 0.333 CB 1.099 Z: 11 9.050 1.848 0.228 0.321 1.000 0.400 CA 1.537 11 residues pruned to eliminate duplicates Z: 19 18.902 1.854 0.539 0.816 1.000 0.778 CB 1.186 19 residues pruned to eliminate duplicates Z: 9 9.077 1.709 0.881 0.723 0.750 0.250 CB 1.088 9 residues pruned to eliminate duplicates Z: 14 5.968 1.585 0.466 0.334 0.692 0.385 N 1.235 14 residues pruned to eliminate duplicates Z: 12 8.329 1.705 0.585 0.608 0.818 0.545 N 1.025 11 residues pruned to eliminate duplicates Z: 7 3.864 1.523 0.336 0.426 0.833 0.667 CB 1.005 Z: 10 8.653 1.725 0.650 0.582 0.889 0.778 O 1.054 10 residues pruned to eliminate duplicates Z: 23 7.621 1.627 0.595 0.313 0.909 0.455 CB 0.847 20 residues pruned to eliminate duplicates Z: 8 3.641 1.194 0.687 0.344 0.857 0.571 CB 0.944 Z: 8 4.362 1.581 0.528 0.607 0.857 0.714 CB 0.719 6 1.522 1.379 -0.059 0.415 0.600 0.400 N 0.955 ? Z: 9 2.686 1.496 0.421 0.411 0.750 0.500 CB 0.654 Z: 7 2.090 1.212 0.587 0.218 0.667 0.167 CB 0.926 Z: 12 8.777 1.770 0.864 0.699 0.818 0.636 CB 0.818 4 residues pruned to eliminate duplicates Z: 22 12.058 1.838 0.453 0.637 0.810 0.667 CB 1.071 22 residues pruned to eliminate duplicates Z: 7 4.369 1.663 0.632 0.489 0.833 0.333 CB 0.798 Z: 6 5.207 1.643 0.518 0.683 0.800 0.800 CB 0.986 7 residues pruned to eliminate duplicates Z: 14 11.435 1.728 0.188 0.863 0.846 0.769 N 1.339 14 residues pruned to eliminate duplicates Z: 7 3.777 1.522 0.769 0.286 0.667 0.333 N 1.093 Z: 7 5.163 1.521 0.432 0.505 0.833 0.500 N 1.156 Z: 17 18.287 1.962 0.442 0.716 0.938 0.812 CB 1.418 17 residues pruned to eliminate duplicates Z: 17 7.037 1.751 0.384 0.477 0.875 0.562 CB 0.849 17 residues pruned to eliminate duplicates Z: 7 2.631 1.179 0.969 0.589 0.500 0.500 O 0.850 Z: 8 5.722 1.957 0.217 0.299 0.857 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 7 2.474 1.582 0.242 0.258 0.500 0.500 CB 1.357 Z: 16 18.724 1.750 0.594 0.830 0.933 0.600 CB 1.396 15 residues pruned to eliminate duplicates Z: 14 8.761 1.548 0.498 0.593 0.846 0.538 CB 1.133 8 residues pruned to eliminate duplicates Z: 10 5.907 1.833 0.411 0.390 0.778 0.667 CB 1.099 10 residues pruned to eliminate duplicates Z: 14 7.888 1.764 0.403 0.433 0.769 0.615 CB 1.231 8 residues pruned to eliminate duplicates Z: 10 5.127 1.584 0.332 0.356 0.778 0.444 CB 1.217 Z: 20 10.345 1.722 0.623 0.472 0.737 0.421 CB 1.185 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 6.596 1.630 0.219 0.362 0.833 0.250 CB 1.334 11 residues pruned to eliminate duplicates Z: 6 3.872 1.625 0.693 0.282 0.800 0.600 N 1.007 6 residues pruned to eliminate duplicates Z: 12 15.033 1.939 0.595 0.609 0.818 0.727 O 1.615 19 residues pruned to eliminate duplicates Z: 10 16.307 1.762 0.578 0.882 1.000 0.778 CB 1.414 10 residues pruned to eliminate duplicates Z: 11 11.735 1.769 0.588 0.690 0.800 0.600 N 1.388 11 residues pruned to eliminate duplicates Z: 11 7.903 1.691 0.417 0.688 0.800 0.700 N 1.097 11 residues pruned to eliminate duplicates Z: 9 9.094 1.796 0.501 0.564 0.875 0.375 CB 1.281 9 residues pruned to eliminate duplicates Z: 12 15.004 1.636 0.570 0.870 1.000 0.636 N 1.285 12 residues pruned to eliminate duplicates Z: 11 14.514 1.722 0.553 0.867 0.900 0.500 N 1.395 11 residues pruned to eliminate duplicates Z: 12 10.705 1.641 0.325 0.705 0.909 0.545 O 1.355 12 residues pruned to eliminate duplicates Z: 11 12.305 1.670 0.434 0.762 1.000 0.700 N 1.287 11 residues pruned to eliminate duplicates Z: 13 11.421 1.681 0.328 0.757 1.000 0.500 CB 1.175 13 residues pruned to eliminate duplicates Z: 6 4.092 1.577 0.163 0.534 1.000 0.800 O 0.965 Z: 7 5.973 1.621 0.342 0.878 1.000 0.833 CB 0.813 5 residues pruned to eliminate duplicates Z: 8 6.017 1.629 0.364 0.842 0.714 0.714 N 1.067 8 residues pruned to eliminate duplicates Z: 13 4.536 1.637 0.544 0.532 0.917 0.583 CB 0.547 14 residues pruned to eliminate duplicates Z: 7 7.058 1.650 0.361 0.878 1.000 0.833 CB 0.931 7 residues pruned to eliminate duplicates Z: 6 5.967 1.670 0.500 0.540 1.000 0.200 CB 1.024 4 residues pruned to eliminate duplicates Z: 8 7.128 1.615 0.415 0.586 0.857 0.429 CB 1.266 8 residues pruned to eliminate duplicates Z: 6 7.480 1.703 0.892 0.398 1.000 0.400 CB 1.157 5 residues pruned to eliminate duplicates Z: 6 8.257 1.640 0.302 0.761 1.000 0.600 CB 1.371 7 residues pruned to eliminate duplicates Z: 11 11.576 1.966 0.617 0.621 0.800 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 15 7.680 1.882 0.513 0.442 0.714 0.286 CB 1.071 15 residues pruned to eliminate duplicates Z: 11 8.119 1.829 0.430 0.574 0.700 0.400 N 1.305 21 residues pruned to eliminate duplicates Z: 9 10.222 1.921 0.384 0.754 0.875 0.625 CB 1.239 9 residues pruned to eliminate duplicates Z: 10 7.921 1.917 0.172 0.510 0.889 0.667 N 1.309 10 residues pruned to eliminate duplicates Z: 21 10.735 1.857 0.538 0.500 0.750 0.450 CB 1.121 35 residues pruned to eliminate duplicates Z: 11 8.882 1.922 0.335 0.592 1.000 0.300 CB 1.003 11 residues pruned to eliminate duplicates Z: 17 15.848 1.926 0.471 0.723 0.875 0.500 CB 1.306 17 residues pruned to eliminate duplicates Z: 19 7.141 1.910 0.202 0.445 0.667 0.278 CB 1.164 19 residues pruned to eliminate duplicates Z: 25 15.205 1.757 0.473 0.601 0.917 0.667 CB 1.188 25 residues pruned to eliminate duplicates Z: 14 9.151 1.795 0.766 0.509 0.846 0.308 N 0.938 14 residues pruned to eliminate duplicates Z: 15 14.025 1.898 0.702 0.512 0.929 0.500 CB 1.234 24 residues pruned to eliminate duplicates Z: 16 14.414 1.839 0.523 0.637 0.933 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 15 14.877 1.894 0.509 0.694 0.929 0.714 CB 1.255 17 residues pruned to eliminate duplicates Z: 22 21.122 1.844 0.541 0.845 1.000 0.810 CB 1.206 21 residues pruned to eliminate duplicates Z: 19 20.332 1.874 0.622 0.865 1.000 0.889 CB 1.155 19 residues pruned to eliminate duplicates Z: 17 17.788 1.829 0.520 0.765 1.000 0.875 N 1.264 17 residues pruned to eliminate duplicates Z: 28 13.239 1.762 0.547 0.531 0.926 0.519 CB 0.980 28 residues pruned to eliminate duplicates 7 1.442 1.439 0.284 0.308 0.500 0.333 CB 0.789 ? Z: 22 6.460 1.811 0.317 0.496 0.571 0.238 CB 1.039 22 residues pruned to eliminate duplicates Z: 29 18.624 1.929 0.695 0.582 0.964 0.429 CB 1.032 28 residues pruned to eliminate duplicates Z: 8 15.607 2.013 0.372 0.821 1.000 0.571 N 1.617 8 residues pruned to eliminate duplicates Z: 30 13.219 1.915 0.606 0.508 0.828 0.414 CB 0.957 30 residues pruned to eliminate duplicates Z: 29 18.437 1.992 0.563 0.593 0.929 0.571 CB 1.103 29 residues pruned to eliminate duplicates Z: 28 20.632 1.993 0.770 0.653 0.963 0.519 CB 1.013 28 residues pruned to eliminate duplicates Z: 16 7.245 1.691 0.329 0.339 0.867 0.400 CB 1.145 Z: 6 6.232 1.581 0.414 0.827 1.000 0.800 N 0.940 6 residues pruned to eliminate duplicates Z: 7 6.421 1.462 0.487 0.853 1.000 1.000 N 0.891 6 residues pruned to eliminate duplicates Z: 8 6.012 1.548 0.425 0.611 1.000 0.714 CB 0.927 8 residues pruned to eliminate duplicates Z: 10 8.270 1.594 0.620 0.380 1.000 0.667 CB 1.212 10 residues pruned to eliminate duplicates Z: 10 9.941 1.623 0.512 0.821 1.000 0.667 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 12.937 1.775 1.061 0.848 1.000 0.429 CB 0.992 9 residues pruned to eliminate duplicates Z: 8 8.963 1.914 0.388 0.779 1.000 0.857 CB 0.997 8 residues pruned to eliminate duplicates Z: 13 11.750 2.029 0.469 0.475 1.000 0.750 CB 1.167 23 residues pruned to eliminate duplicates Z: 6 8.260 2.099 0.536 0.829 0.800 0.600 CB 1.078 6 residues pruned to eliminate duplicates Z: 14 12.462 2.084 0.508 0.451 0.846 0.615 CB 1.367 14 residues pruned to eliminate duplicates Z: 13 13.863 2.099 0.522 0.502 1.000 0.500 CB 1.250 13 residues pruned to eliminate duplicates Z: 9 6.367 2.024 0.240 0.526 0.750 0.375 CB 1.166 9 residues pruned to eliminate duplicates Z: 13 9.739 2.085 0.545 0.383 0.833 0.583 CB 1.186 13 residues pruned to eliminate duplicates Z: 13 12.168 2.057 0.580 0.433 0.917 0.667 CB 1.263 13 residues pruned to eliminate duplicates Z: 14 12.678 2.032 0.571 0.447 1.000 0.769 CB 1.164 13 residues pruned to eliminate duplicates Z: 15 11.439 1.989 -0.032 0.771 0.929 0.643 CB 1.345 15 residues pruned to eliminate duplicates Z: 14 17.330 2.057 0.226 0.737 1.000 0.615 N 1.540 14 residues pruned to eliminate duplicates Z: 13 16.532 2.072 0.217 0.790 1.000 0.583 CB 1.467 13 residues pruned to eliminate duplicates Z: 15 18.825 2.057 0.240 0.830 1.000 0.714 CB 1.483 15 residues pruned to eliminate duplicates Z: 14 17.303 2.140 0.287 0.821 0.923 0.615 CB 1.430 14 residues pruned to eliminate duplicates Z: 12 17.406 2.201 0.316 0.748 1.000 0.727 CB 1.452 12 residues pruned to eliminate duplicates Z: 14 13.903 2.027 0.378 0.718 0.846 0.615 CB 1.341 14 residues pruned to eliminate duplicates Z: 16 13.394 2.014 0.433 0.642 0.800 0.600 CB 1.311 16 residues pruned to eliminate duplicates Z: 12 19.403 2.170 0.592 0.740 1.000 0.818 CB 1.365 12 residues pruned to eliminate duplicates Z: 15 19.516 2.046 0.670 0.683 0.857 0.643 CB 1.505 15 residues pruned to eliminate duplicates Z: 17 16.487 2.039 0.458 0.662 0.875 0.750 CB 1.364 17 residues pruned to eliminate duplicates Z: 23 19.493 1.806 0.698 0.611 0.955 0.818 CB 1.278 23 residues pruned to eliminate duplicates Z: 13 19.580 2.087 0.561 0.785 1.000 0.667 CB 1.350 13 residues pruned to eliminate duplicates Z: 13 18.564 2.132 0.553 0.848 0.917 0.917 CB 1.310 13 residues pruned to eliminate duplicates Z: 15 20.948 2.004 0.514 0.806 1.000 0.786 CB 1.413 15 residues pruned to eliminate duplicates Z: 8 15.144 2.031 0.499 0.862 1.000 0.714 CB 1.380 8 residues pruned to eliminate duplicates Z: 7 8.833 1.852 0.367 0.683 1.000 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 7 13.944 1.978 0.630 0.791 1.000 0.500 CB 1.367 7 residues pruned to eliminate duplicates Z: 8 9.190 1.906 0.821 0.685 0.857 0.429 CB 0.985 8 residues pruned to eliminate duplicates Z: 8 11.762 1.734 0.742 0.696 1.000 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 8 18.300 2.018 0.784 0.892 1.000 0.571 CB 1.380 8 residues pruned to eliminate duplicates Z: 9 16.920 1.768 0.824 0.863 1.000 0.750 O 1.361 9 residues pruned to eliminate duplicates Z: 10 16.186 1.804 0.898 0.818 0.889 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 19 23.977 2.173 0.415 0.636 1.000 0.833 CB 1.618 21 residues pruned to eliminate duplicates Z: 8 5.575 1.491 0.301 0.520 1.000 0.714 N 1.065 7 residues pruned to eliminate duplicates Z: 6 4.508 1.596 0.848 0.298 0.800 0.800 CB 1.071 6 residues pruned to eliminate duplicates Z: 21 22.139 2.110 0.492 0.626 1.000 0.800 CB 1.397 21 residues pruned to eliminate duplicates Z: 21 26.212 2.149 0.458 0.770 0.950 0.900 CB 1.549 21 residues pruned to eliminate duplicates Z: 26 23.994 2.060 0.419 0.678 1.000 0.840 CB 1.394 25 residues pruned to eliminate duplicates Z: 16 25.917 2.144 0.558 0.796 1.000 0.867 CB 1.545 16 residues pruned to eliminate duplicates Z: 19 23.850 2.184 0.580 0.604 1.000 0.833 CB 1.475 20 residues pruned to eliminate duplicates Z: 9 24.931 2.089 0.770 0.895 1.000 0.750 O 1.709 9 residues pruned to eliminate duplicates Z: 22 23.045 2.140 0.535 0.617 0.952 0.762 CB 1.439 22 residues pruned to eliminate duplicates Z: 20 28.421 2.157 0.615 0.769 1.000 0.947 CB 1.475 20 residues pruned to eliminate duplicates Z: 24 23.932 2.123 0.634 0.616 1.000 0.783 CB 1.289 24 residues pruned to eliminate duplicates Z: 38 26.899 1.953 0.623 0.536 0.973 0.757 CB 1.384 37 residues pruned to eliminate duplicates Z: 14 23.381 2.045 0.698 0.901 1.000 0.692 CB 1.334 14 residues pruned to eliminate duplicates Z: 22 20.847 2.024 0.658 0.627 0.952 0.667 CB 1.263 22 residues pruned to eliminate duplicates Z: 13 25.675 2.090 0.938 0.907 1.000 0.833 CB 1.300 13 residues pruned to eliminate duplicates Z: 25 23.323 2.098 0.660 0.669 0.917 0.792 CB 1.275 25 residues pruned to eliminate duplicates Z: 15 28.884 1.989 0.891 0.934 1.000 0.857 CB 1.431 15 residues pruned to eliminate duplicates Z: 26 22.907 2.054 0.578 0.633 0.920 0.800 CB 1.356 26 residues pruned to eliminate duplicates Z: 20 28.051 2.155 0.673 0.769 1.000 0.895 CB 1.407 20 residues pruned to eliminate duplicates Z: 12 15.930 2.094 0.444 0.791 1.000 0.727 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 15.664 2.053 0.416 0.858 1.000 0.727 CB 1.196 12 residues pruned to eliminate duplicates Z: 15 15.468 1.909 0.630 0.634 0.857 0.643 CB 1.366 15 residues pruned to eliminate duplicates Z: 12 12.671 1.981 0.523 0.686 0.818 0.545 CB 1.306 12 residues pruned to eliminate duplicates Z: 10 14.415 2.065 0.647 0.862 0.889 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 13 10.783 1.966 0.502 0.745 0.833 0.583 CB 1.016 13 residues pruned to eliminate duplicates Z: 20 16.068 1.977 0.509 0.573 0.947 0.579 CB 1.216 20 residues pruned to eliminate duplicates Z: 21 15.914 1.944 0.531 0.667 0.850 0.650 CB 1.205 21 residues pruned to eliminate duplicates Z: 13 12.479 2.071 0.792 0.795 0.833 0.667 CB 0.900 13 residues pruned to eliminate duplicates Z: 18 13.841 1.999 0.440 0.686 0.941 0.588 CB 1.045 18 residues pruned to eliminate duplicates Z: 17 14.208 2.019 0.627 0.663 0.938 0.562 CB 0.992 17 residues pruned to eliminate duplicates Z: 22 16.694 2.026 0.446 0.668 0.905 0.619 CB 1.176 22 residues pruned to eliminate duplicates Z: 22 17.828 2.001 0.365 0.630 1.000 0.429 CB 1.260 22 residues pruned to eliminate duplicates 6 1.969 1.587 0.372 0.333 0.600 0.400 CB 0.809 ? Z: 17 17.015 1.929 0.456 0.849 0.875 0.812 CB 1.283 17 residues pruned to eliminate duplicates Z: 7 7.068 2.029 0.483 0.470 1.000 0.333 CB 0.989 7 residues pruned to eliminate duplicates Z: 11 15.958 1.999 0.818 0.581 0.900 0.700 CB 1.427 11 residues pruned to eliminate duplicates Z: 13 17.798 2.121 0.374 0.813 1.000 0.667 CB 1.343 13 residues pruned to eliminate duplicates Z: 15 15.664 2.018 0.401 0.818 0.929 0.786 CB 1.210 15 residues pruned to eliminate duplicates Z: 9 8.746 1.810 0.520 0.477 0.750 0.250 N 1.533 9 residues pruned to eliminate duplicates Z: 12 20.704 2.101 0.474 0.874 1.000 0.818 CB 1.467 12 residues pruned to eliminate duplicates Z: 15 15.312 1.990 0.691 0.782 0.857 0.786 CB 1.106 15 residues pruned to eliminate duplicates Z: 15 18.840 2.010 0.773 0.812 0.929 0.714 CB 1.160 15 residues pruned to eliminate duplicates Z: 15 19.370 1.997 0.693 0.744 0.857 0.643 CB 1.436 18 residues pruned to eliminate duplicates Z: 17 23.773 2.026 0.673 0.837 0.938 0.812 CB 1.399 16 residues pruned to eliminate duplicates Z: 15 23.157 2.106 0.685 0.791 0.929 0.571 CB 1.455 15 residues pruned to eliminate duplicates Z: 14 22.382 2.094 0.799 0.851 0.923 0.769 CB 1.321 14 residues pruned to eliminate duplicates Z: 15 21.019 2.011 0.774 0.810 0.929 0.786 CB 1.295 15 residues pruned to eliminate duplicates Z: 17 24.303 1.971 0.689 0.789 1.000 0.625 CB 1.417 17 residues pruned to eliminate duplicates Z: 17 22.738 1.984 0.592 0.832 0.938 0.750 CB 1.441 17 residues pruned to eliminate duplicates Z: 23 17.544 1.901 0.498 0.556 0.909 0.682 CB 1.369 22 residues pruned to eliminate duplicates Z: 6 3.904 1.894 0.250 0.388 1.000 0.800 CB 0.830 6 residues pruned to eliminate duplicates Z: 17 10.729 1.857 0.453 0.430 0.812 0.500 CB 1.315 17 residues pruned to eliminate duplicates Z: 13 8.206 1.720 0.717 0.400 0.750 0.417 CB 1.189 13 residues pruned to eliminate duplicates Z: 18 11.975 1.916 0.617 0.435 0.765 0.588 CB 1.311 18 residues pruned to eliminate duplicates Z: 22 21.473 1.904 0.694 0.602 0.905 0.667 CB 1.457 24 residues pruned to eliminate duplicates Z: 14 18.523 1.909 0.552 0.864 0.923 0.846 O 1.377 14 residues pruned to eliminate duplicates Z: 11 15.187 2.031 0.290 0.840 1.000 0.900 CB 1.367 11 residues pruned to eliminate duplicates Z: 13 18.699 2.123 0.528 0.588 1.000 0.833 CB 1.529 13 residues pruned to eliminate duplicates Z: 22 25.500 1.964 0.663 0.690 0.952 0.714 CB 1.503 22 residues pruned to eliminate duplicates Z: 14 18.264 1.881 0.728 0.886 0.846 0.769 CB 1.328 14 residues pruned to eliminate duplicates Z: 18 16.605 1.903 0.621 0.534 0.941 0.647 N 1.341 18 residues pruned to eliminate duplicates Z: 22 24.995 2.005 0.711 0.639 0.952 0.667 CB 1.466 22 residues pruned to eliminate duplicates Z: 15 23.903 1.877 0.741 0.887 1.000 0.857 CB 1.409 14 residues pruned to eliminate duplicates Z: 17 20.773 1.796 0.621 0.892 1.000 0.875 CB 1.281 15 residues pruned to eliminate duplicates Z: 16 22.843 1.842 0.706 0.897 1.000 0.867 CB 1.343 16 residues pruned to eliminate duplicates Z: 23 24.105 1.893 0.743 0.686 1.000 0.636 CB 1.313 23 residues pruned to eliminate duplicates Z: 19 21.702 1.980 0.662 0.694 0.944 0.722 CB 1.379 19 residues pruned to eliminate duplicates Z: 26 23.197 1.894 0.612 0.673 0.920 0.720 CB 1.407 26 residues pruned to eliminate duplicates Z: 16 8.712 1.820 0.487 0.241 0.867 0.267 CB 1.294 16 residues pruned to eliminate duplicates Z: 13 8.572 1.892 0.399 0.335 0.917 0.500 CB 1.222 13 residues pruned to eliminate duplicates Z: 14 8.759 1.868 0.548 0.320 1.000 0.462 CB 1.024 14 residues pruned to eliminate duplicates Z: 13 8.876 1.895 0.625 0.332 0.833 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 12 10.109 1.933 0.729 0.328 0.909 0.364 CB 1.212 12 residues pruned to eliminate duplicates Z: 27 16.342 1.943 0.525 0.461 0.885 0.500 CB 1.271 27 residues pruned to eliminate duplicates Z: 7 7.298 1.873 0.471 0.470 0.833 0.167 CB 1.338 Z: 7 5.019 1.790 0.024 0.467 0.833 0.167 CB 1.386 7 residues pruned to eliminate duplicates Z: 13 11.638 1.923 0.425 0.771 0.917 0.667 CB 1.052 19 residues pruned to eliminate duplicates Z: 11 13.631 2.067 0.303 0.755 0.900 0.600 CB 1.417 11 residues pruned to eliminate duplicates Z: 13 12.970 1.980 0.389 0.487 0.917 0.417 CB 1.506 13 residues pruned to eliminate duplicates Z: 17 10.609 1.915 0.334 0.361 0.812 0.250 N 1.485 17 residues pruned to eliminate duplicates Z: 16 11.631 1.887 0.557 0.543 0.867 0.600 CB 1.131 16 residues pruned to eliminate duplicates Z: 11 9.414 1.857 0.812 0.615 0.800 0.600 CB 0.992 11 residues pruned to eliminate duplicates Z: 14 13.991 1.989 0.478 0.496 0.923 0.462 N 1.436 15 residues pruned to eliminate duplicates Z: 9 13.353 1.926 0.787 0.771 0.875 0.750 N 1.234 9 residues pruned to eliminate duplicates Z: 14 14.183 1.992 0.470 0.613 0.846 0.538 CB 1.426 14 residues pruned to eliminate duplicates Z: 17 16.977 1.953 0.508 0.605 1.000 0.688 CB 1.305 17 residues pruned to eliminate duplicates Z: 17 10.366 1.960 0.274 0.563 0.875 0.375 CB 1.117 17 residues pruned to eliminate duplicates Z: 18 12.922 1.913 0.473 0.540 0.941 0.529 CB 1.137 18 residues pruned to eliminate duplicates Z: 9 3.657 1.658 0.358 0.067 0.750 0.125 N 1.350 9 residues pruned to eliminate duplicates Z: 22 12.835 1.735 0.503 0.517 0.810 0.476 CB 1.305 22 residues pruned to eliminate duplicates Z: 9 11.132 1.820 0.878 0.454 0.875 0.500 N 1.380 14 residues pruned to eliminate duplicates Z: 7 11.124 1.608 0.715 0.716 1.000 0.500 O 1.354 7 residues pruned to eliminate duplicates Z: 12 9.290 1.609 0.588 0.530 0.909 0.364 N 1.171 11 residues pruned to eliminate duplicates Z: 6 9.962 1.646 0.668 0.776 1.000 0.600 N 1.272 6 residues pruned to eliminate duplicates Z: 9 12.177 1.730 0.692 0.615 1.000 0.750 CB 1.319 9 residues pruned to eliminate duplicates Z: 9 12.059 1.821 0.684 0.633 1.000 0.875 CB 1.227 9 residues pruned to eliminate duplicates Z: 9 7.453 1.596 0.371 0.525 1.000 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 13 13.650 1.740 0.357 0.742 1.000 0.750 CB 1.344 13 residues pruned to eliminate duplicates Z: 14 13.948 1.587 0.496 0.866 1.000 0.846 CB 1.193 Z: 14 12.583 1.578 0.285 0.849 1.000 0.923 N 1.276 14 residues pruned to eliminate duplicates Z: 13 7.840 1.670 0.047 0.602 0.917 0.750 N 1.281 13 residues pruned to eliminate duplicates Z: 10 10.209 1.680 0.297 0.683 1.000 0.889 CB 1.319 10 residues pruned to eliminate duplicates Z: 30 13.683 1.698 0.400 0.537 0.793 0.414 CB 1.300 42 residues pruned to eliminate duplicates Z: 13 13.876 1.649 0.482 0.836 1.000 0.750 CB 1.227 13 residues pruned to eliminate duplicates Z: 14 10.615 1.737 0.265 0.619 0.923 0.692 CB 1.297 14 residues pruned to eliminate duplicates Z: 23 15.837 1.780 0.365 0.633 0.909 0.636 CB 1.350 23 residues pruned to eliminate duplicates Z: 12 13.566 1.934 0.549 0.583 1.000 0.455 CB 1.261 12 residues pruned to eliminate duplicates Z: 13 14.610 1.904 0.685 0.531 1.000 0.417 CB 1.275 13 residues pruned to eliminate duplicates Z: 20 20.064 1.855 0.487 0.655 1.000 0.632 CB 1.445 31 residues pruned to eliminate duplicates 6 1.548 1.659 0.132 0.254 0.800 0.600 CB 0.612 ? Z: 6 3.709 1.514 0.072 0.356 1.000 0.400 N 1.193 6 residues pruned to eliminate duplicates Z: 16 10.004 1.854 0.429 0.412 0.800 0.467 CB 1.337 16 residues pruned to eliminate duplicates Z: 21 9.999 1.722 0.523 0.412 0.800 0.450 CB 1.168 21 residues pruned to eliminate duplicates Z: 14 12.054 1.798 0.577 0.497 0.923 0.462 CB 1.282 12 residues pruned to eliminate duplicates Z: 11 13.385 1.806 0.464 0.713 1.000 0.900 N 1.319 11 residues pruned to eliminate duplicates Z: 14 10.074 1.968 0.216 0.542 0.923 0.538 CB 1.214 31 residues pruned to eliminate duplicates Z: 10 10.025 1.920 0.440 0.660 0.889 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 9 15.477 2.057 0.628 0.650 1.000 0.875 CB 1.421 9 residues pruned to eliminate duplicates Z: 11 10.419 1.788 0.557 0.631 0.900 0.700 CB 1.163 11 residues pruned to eliminate duplicates Z: 20 14.024 1.892 0.472 0.499 0.895 0.684 CB 1.292 20 residues pruned to eliminate duplicates Z: 19 20.613 2.024 0.776 0.580 0.944 0.833 CB 1.326 19 residues pruned to eliminate duplicates Z: 19 21.346 2.009 0.996 0.585 0.889 0.667 CB 1.302 19 residues pruned to eliminate duplicates Z: 21 18.175 1.963 0.814 0.569 0.800 0.400 CB 1.335 21 residues pruned to eliminate duplicates Z: 28 15.286 1.883 0.537 0.464 0.926 0.593 CB 1.139 28 residues pruned to eliminate duplicates Z: 20 16.179 1.941 0.678 0.508 0.895 0.684 CB 1.264 20 residues pruned to eliminate duplicates Z: 33 17.907 1.774 0.564 0.422 0.938 0.562 CB 1.320 29 residues pruned to eliminate duplicates Z: 6 4.376 1.296 0.757 0.394 1.000 0.600 CA 0.961 6 residues pruned to eliminate duplicates Z: 19 9.657 1.757 0.477 0.350 0.889 0.611 CB 1.161 19 residues pruned to eliminate duplicates Z: 10 8.028 1.795 0.680 0.333 0.778 0.556 CB 1.370 10 residues pruned to eliminate duplicates Z: 17 8.913 1.857 0.543 0.470 0.875 0.562 CB 0.916 17 residues pruned to eliminate duplicates Z: 21 18.749 1.956 0.801 0.535 0.850 0.700 CB 1.352 25 residues pruned to eliminate duplicates Z: 18 17.252 1.917 0.477 0.852 0.941 0.824 CB 1.161 18 residues pruned to eliminate duplicates Z: 24 13.764 1.885 0.607 0.531 0.870 0.609 CB 1.057 24 residues pruned to eliminate duplicates Z: 31 15.581 1.845 0.481 0.509 0.900 0.467 CB 1.147 30 residues pruned to eliminate duplicates Z: 17 14.706 1.881 0.474 0.836 0.875 0.625 CB 1.134 17 residues pruned to eliminate duplicates Z: 24 19.001 1.954 0.569 0.632 0.913 0.391 CB 1.250 24 residues pruned to eliminate duplicates Z: 23 16.781 1.965 0.519 0.588 0.909 0.455 CB 1.212 23 residues pruned to eliminate duplicates Z: 26 21.167 1.945 0.533 0.602 0.960 0.480 CB 1.341 34 residues pruned to eliminate duplicates Z: 23 20.047 1.693 0.576 0.835 1.000 0.500 CB 1.200 23 residues pruned to eliminate duplicates Z: 26 20.685 1.914 0.648 0.623 0.920 0.600 CB 1.269 26 residues pruned to eliminate duplicates Z: 17 17.836 1.800 0.667 0.874 0.938 0.625 CB 1.154 17 residues pruned to eliminate duplicates Z: 40 23.622 1.923 0.689 0.604 0.923 0.462 CB 1.142 40 residues pruned to eliminate duplicates Z: 43 21.704 1.914 0.604 0.527 0.905 0.571 CB 1.174 43 residues pruned to eliminate duplicates Z: 50 23.902 1.918 0.703 0.574 0.857 0.592 CB 1.136 50 residues pruned to eliminate duplicates Z: 21 18.115 1.901 0.694 0.737 0.900 0.600 CB 1.130 21 residues pruned to eliminate duplicates Z: 34 20.592 1.883 0.543 0.591 0.939 0.576 CB 1.203 34 residues pruned to eliminate duplicates Z: 30 16.109 1.858 0.616 0.475 0.862 0.517 CB 1.185 26 residues pruned to eliminate duplicates Z: 15 15.100 1.825 0.466 0.737 0.929 0.571 CB 1.313 15 residues pruned to eliminate duplicates Z: 28 16.942 1.934 0.602 0.632 0.926 0.556 CB 1.004 28 residues pruned to eliminate duplicates Z: 25 14.383 1.952 0.586 0.582 0.833 0.542 CB 1.051 25 residues pruned to eliminate duplicates Z: 54 23.011 1.901 0.550 0.553 0.887 0.528 CB 1.149 54 residues pruned to eliminate duplicates Z: 22 15.296 1.921 0.564 0.562 0.952 0.571 CB 1.098 22 residues pruned to eliminate duplicates Z: 17 9.905 1.899 0.447 0.526 0.875 0.438 CB 1.004 17 residues pruned to eliminate duplicates Z: 19 6.290 1.756 0.333 0.323 0.722 0.389 CB 1.066 19 residues pruned to eliminate duplicates Z: 35 17.282 1.854 0.426 0.616 0.941 0.618 CB 1.067 35 residues pruned to eliminate duplicates Z: 27 11.889 1.784 0.639 0.494 0.769 0.308 CB 1.043 26 residues pruned to eliminate duplicates Z: 11 7.617 1.542 0.174 0.724 1.000 0.700 O 1.087 11 residues pruned to eliminate duplicates Z: 13 4.760 1.512 0.202 0.376 0.833 0.333 CB 1.036 10 residues pruned to eliminate duplicates Z: 8 11.050 1.846 0.270 0.885 1.000 0.857 CB 1.287 8 residues pruned to eliminate duplicates Z: 7 8.880 1.740 0.496 0.737 0.833 0.833 N 1.351 7 residues pruned to eliminate duplicates Z: 20 7.017 1.570 0.209 0.378 0.789 0.579 O 1.223 26 residues pruned to eliminate duplicates Z: 12 8.924 1.459 0.434 0.823 1.000 0.636 CB 0.972 12 residues pruned to eliminate duplicates Z: 10 10.108 1.725 0.291 0.717 1.000 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 13 7.336 1.542 0.365 0.577 0.833 0.583 N 1.120 13 residues pruned to eliminate duplicates Z: 11 5.733 1.599 0.798 0.289 0.600 0.400 O 1.331 7 residues pruned to eliminate duplicates Z: 8 4.583 1.619 0.504 0.670 0.857 0.571 N 0.709 8 residues pruned to eliminate duplicates Z: 17 13.277 1.887 0.358 0.714 0.875 0.625 CB 1.219 17 residues pruned to eliminate duplicates Z: 16 13.647 1.853 0.583 0.654 0.733 0.533 CB 1.420 16 residues pruned to eliminate duplicates Z: 15 13.828 1.885 0.382 0.789 0.857 0.643 CB 1.284 15 residues pruned to eliminate duplicates Z: 16 15.678 1.784 0.618 0.704 0.867 0.467 CB 1.343 16 residues pruned to eliminate duplicates Z: 14 15.743 1.896 0.537 0.739 0.923 0.692 CB 1.309 14 residues pruned to eliminate duplicates Z: 13 15.313 1.909 0.512 0.788 0.833 0.667 CB 1.427 13 residues pruned to eliminate duplicates Z: 18 15.152 1.850 0.529 0.706 0.882 0.471 CB 1.221 18 residues pruned to eliminate duplicates Z: 20 10.132 1.697 0.616 0.592 0.789 0.474 CB 0.983 20 residues pruned to eliminate duplicates Z: 15 10.922 1.782 0.539 0.692 0.857 0.643 CB 1.042 15 residues pruned to eliminate duplicates Z: 19 12.932 1.783 0.394 0.626 0.833 0.500 CB 1.308 19 residues pruned to eliminate duplicates Z: 16 14.260 1.874 0.555 0.688 0.800 0.533 CB 1.328 16 residues pruned to eliminate duplicates Z: 28 16.439 1.842 0.472 0.528 0.815 0.630 CB 1.392 28 residues pruned to eliminate duplicates Z: 13 14.941 1.857 0.304 0.875 1.000 0.667 N 1.295 13 residues pruned to eliminate duplicates Z: 18 16.445 2.122 0.466 0.635 0.941 0.706 CB 1.200 17 residues pruned to eliminate duplicates Z: 11 14.585 2.054 0.656 0.814 1.000 0.600 CB 1.032 12 residues pruned to eliminate duplicates Z: 13 16.835 2.025 0.629 0.874 1.000 0.917 CB 1.072 13 residues pruned to eliminate duplicates Z: 12 16.641 2.172 0.384 0.831 1.000 0.818 CB 1.255 12 residues pruned to eliminate duplicates Z: 15 16.416 2.001 0.721 0.711 0.929 0.571 CB 1.132 15 residues pruned to eliminate duplicates Z: 10 22.594 2.174 0.843 0.908 1.000 0.889 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 24.896 2.159 0.783 0.862 1.000 0.600 CB 1.502 11 residues pruned to eliminate duplicates Z: 14 15.929 2.124 0.710 0.738 0.923 0.615 CB 1.065 13 residues pruned to eliminate duplicates Z: 12 20.071 2.077 0.726 0.832 0.909 0.727 CB 1.395 12 residues pruned to eliminate duplicates Z: 10 9.269 2.009 0.579 0.575 0.889 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 15 9.385 1.859 0.537 0.345 0.857 0.429 CB 1.211 15 residues pruned to eliminate duplicates Z: 17 18.262 2.115 0.569 0.594 0.938 0.562 CB 1.342 18 residues pruned to eliminate duplicates Z: 6 6.599 1.633 0.718 0.322 1.000 0.400 O 1.280 6 residues pruned to eliminate duplicates Z: 25 14.811 2.039 0.345 0.459 0.875 0.542 CB 1.315 25 residues pruned to eliminate duplicates Z: 27 16.833 2.088 0.377 0.493 0.962 0.692 CB 1.203 27 residues pruned to eliminate duplicates Z: 22 9.362 1.979 0.282 0.349 0.905 0.524 CB 1.048 22 residues pruned to eliminate duplicates Z: 12 10.460 2.030 0.610 0.340 0.909 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 26 17.865 2.027 0.596 0.603 0.960 0.800 CB 1.043 26 residues pruned to eliminate duplicates Z: 15 8.701 1.953 0.590 0.355 0.929 0.714 CB 0.943 15 residues pruned to eliminate duplicates Z: 11 9.696 2.073 0.497 0.383 0.900 0.600 CB 1.244 11 residues pruned to eliminate duplicates Z: 11 10.624 2.038 0.538 0.368 1.000 0.600 CB 1.236 11 residues pruned to eliminate duplicates Z: 14 7.440 1.932 0.449 0.325 0.769 0.462 CB 1.161 14 residues pruned to eliminate duplicates Z: 13 9.302 1.963 0.407 0.415 0.917 0.333 CB 1.160 13 residues pruned to eliminate duplicates Z: 17 7.823 1.904 0.495 0.365 0.812 0.562 CB 0.978 17 residues pruned to eliminate duplicates Z: 21 9.313 1.875 0.429 0.301 0.800 0.550 CB 1.213 21 residues pruned to eliminate duplicates Z: 10 4.492 1.808 0.121 0.236 0.889 0.444 CB 1.129 10 residues pruned to eliminate duplicates Z: 10 5.342 1.828 0.142 0.244 1.000 0.556 CB 1.146 10 residues pruned to eliminate duplicates Z: 6 6.223 2.018 0.003 0.410 1.000 0.800 CB 1.510 6 residues pruned to eliminate duplicates Z: 10 5.141 1.824 -0.016 0.243 1.000 0.444 CB 1.285 10 residues pruned to eliminate duplicates Z: 16 6.351 1.813 0.282 0.383 0.800 0.667 CB 1.000 16 residues pruned to eliminate duplicates Z: 14 6.631 1.752 0.482 0.259 0.923 0.538 CB 1.011 14 residues pruned to eliminate duplicates Z: 21 12.785 1.724 0.576 0.485 0.900 0.550 CB 1.187 21 residues pruned to eliminate duplicates Z: 14 13.572 1.906 0.382 0.636 0.923 0.615 CB 1.362 14 residues pruned to eliminate duplicates Z: 29 15.134 1.917 0.311 0.486 0.893 0.464 CB 1.294 29 residues pruned to eliminate duplicates Z: 19 19.525 2.014 0.430 0.663 0.944 0.556 CB 1.455 19 residues pruned to eliminate duplicates Z: 23 16.626 1.950 0.394 0.522 0.955 0.682 CB 1.336 23 residues pruned to eliminate duplicates Z: 20 21.401 2.000 0.565 0.614 1.000 0.789 CB 1.408 20 residues pruned to eliminate duplicates Z: 18 21.822 2.029 0.536 0.709 0.882 0.706 CB 1.591 18 residues pruned to eliminate duplicates Z: 26 15.983 1.936 0.452 0.492 0.800 0.520 CB 1.432 26 residues pruned to eliminate duplicates Z: 12 4.782 1.673 0.386 0.213 0.727 0.455 CB 1.199 12 residues pruned to eliminate duplicates Z: 20 12.834 1.912 0.502 0.500 0.789 0.474 CB 1.299 20 residues pruned to eliminate duplicates Z: 35 8.455 1.708 0.283 0.335 0.853 0.382 CB 0.928 35 residues pruned to eliminate duplicates Z: 11 5.752 1.706 0.649 0.446 0.700 0.600 N 0.977 11 residues pruned to eliminate duplicates Z: 25 10.832 1.776 0.371 0.426 0.750 0.500 N 1.307 25 residues pruned to eliminate duplicates Z: 11 5.719 1.694 0.348 0.371 0.700 0.400 CB 1.298 11 residues pruned to eliminate duplicates Z: 7 2.248 1.712 -0.005 0.322 0.500 0.000 CB 1.310 Z: 6 4.157 1.576 0.876 0.304 0.600 0.000 CA 1.303 8 residues pruned to eliminate duplicates Z: 12 18.262 1.927 0.923 0.674 0.818 0.636 CB 1.547 12 residues pruned to eliminate duplicates Z: 32 19.934 1.844 0.540 0.505 0.903 0.645 CB 1.389 52 residues pruned to eliminate duplicates Z: 11 12.640 1.765 0.274 0.832 1.000 0.700 CB 1.335 11 residues pruned to eliminate duplicates Z: 16 14.027 1.878 0.398 0.643 0.867 0.600 CB 1.392 16 residues pruned to eliminate duplicates Z: 31 17.230 1.818 0.424 0.500 0.900 0.533 CB 1.351 31 residues pruned to eliminate duplicates Z: 20 13.857 1.816 0.547 0.556 0.737 0.474 CB 1.453 20 residues pruned to eliminate duplicates Z: 23 16.961 1.845 0.586 0.554 0.864 0.682 CB 1.357 33 residues pruned to eliminate duplicates Z: 30 18.081 1.723 0.618 0.519 0.897 0.621 CB 1.318 29 residues pruned to eliminate duplicates Z: 15 17.663 1.790 0.586 0.840 0.929 0.929 CB 1.337 15 residues pruned to eliminate duplicates Z: 19 16.607 1.856 0.587 0.584 0.889 0.500 CB 1.379 19 residues pruned to eliminate duplicates Z: 23 15.214 1.778 0.436 0.519 0.818 0.591 CB 1.523 23 residues pruned to eliminate duplicates Z: 24 15.636 1.747 0.620 0.481 0.826 0.652 CB 1.421 24 residues pruned to eliminate duplicates Z: 12 5.338 1.826 0.058 0.462 0.727 0.636 CB 1.191 18 residues pruned to eliminate duplicates 6 1.732 1.292 0.073 0.354 1.000 0.800 O 0.654 ? 414 residues left after pruning, divided into chains as follows: A: 16 B: 6 C: 6 D: 8 E: 12 F: 23 G: 16 H: 9 I: 29 J: 18 K: 25 L: 26 M: 11 N: 59 O: 49 P: 57 Q: 19 R: 25 CC for partial structure against native data = 27.98 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.796, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.812, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.825, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.829, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.832, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.832, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.830, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.829, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2783 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 23.600 2.245 0.994 0.914 1.000 0.900 CB 1.179 B: 13 11.126 2.138 0.326 0.346 1.000 0.417 CB 1.339 C: 13 14.507 1.775 0.546 0.781 0.917 0.500 CB 1.299 D: 9 11.808 2.032 0.427 0.894 1.000 0.875 CB 1.033 E: 17 19.654 1.927 0.528 0.831 0.938 0.750 CB 1.338 F: 8 13.148 1.837 0.594 0.806 1.000 0.571 O 1.299 G: 13 6.741 1.786 0.590 0.336 0.833 0.250 CB 0.984 H: 17 16.248 2.037 0.405 0.765 0.875 0.438 CB 1.282 18 residues pruned to eliminate duplicates I: 17 20.873 2.040 0.482 0.844 1.000 0.812 CB 1.284 12 residues pruned to eliminate duplicates J: 11 17.076 1.973 0.292 0.864 1.000 0.700 CB 1.553 7 residues pruned to eliminate duplicates K: 11 5.932 1.837 0.358 0.467 0.800 0.500 CB 0.972 L: 10 17.201 1.822 0.604 0.922 1.000 1.000 CB 1.380 M: 15 15.439 2.019 0.269 0.897 0.929 0.786 CB 1.242 15 residues pruned to eliminate duplicates N: 14 11.045 1.913 0.496 0.893 1.000 0.923 CB 0.768 O: 14 8.467 1.802 0.474 0.402 0.769 0.692 CB 1.274 P: 13 10.882 2.218 0.197 0.432 0.917 0.583 CB 1.385 13 residues pruned to eliminate duplicates Q: 7 6.317 1.720 0.559 0.544 1.000 0.500 CB 0.922 R: 15 11.288 2.119 0.379 0.473 0.786 0.500 CB 1.350 13 residues pruned to eliminate duplicates S: 14 12.785 1.831 0.822 0.900 0.923 0.462 CB 0.822 T: 15 19.196 1.979 0.726 0.904 1.000 0.857 CB 1.070 U: 12 20.279 2.058 0.644 0.824 1.000 0.727 CB 1.365 V: 7 6.856 1.839 0.850 0.433 0.667 0.667 CB 1.322 W: 17 15.023 1.855 0.634 0.915 1.000 0.812 CB 0.875 14 residues pruned to eliminate duplicates X: 12 17.582 1.918 0.279 0.908 1.000 0.909 CB 1.535 Y: 10 5.474 2.082 0.318 0.452 0.667 0.444 CB 1.048 10 residues pruned to eliminate duplicates Z: 14 15.828 1.979 0.592 0.884 0.846 0.846 CB 1.190 14 residues pruned to eliminate duplicates Z: 10 8.539 1.690 0.387 0.823 0.889 0.667 CB 1.032 Z: 9 7.781 1.742 0.255 0.706 0.875 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 17 18.539 1.963 0.721 0.791 0.938 0.688 CB 1.133 16 residues pruned to eliminate duplicates Z: 26 20.824 2.074 0.497 0.591 0.960 0.720 CB 1.280 12 residues pruned to eliminate duplicates Z: 9 12.800 1.878 0.794 0.875 0.875 0.750 CB 1.117 10 residues pruned to eliminate duplicates Z: 16 11.621 1.873 0.018 0.923 1.000 1.000 CB 1.105 9 residues pruned to eliminate duplicates Z: 24 17.931 1.926 0.674 0.593 0.870 0.435 CB 1.220 28 residues pruned to eliminate duplicates Z: 7 7.486 1.867 0.311 0.670 1.000 0.500 CB 1.067 7 residues pruned to eliminate duplicates Z: 6 3.803 1.299 0.157 0.670 1.000 0.600 N 0.968 Z: 15 22.268 1.933 0.862 0.887 1.000 0.857 CB 1.193 Z: 7 2.594 1.810 0.543 0.546 0.500 0.500 CB 0.725 Z: 15 15.788 1.771 0.733 0.827 0.929 0.786 CB 1.115 12 residues pruned to eliminate duplicates Z: 11 17.805 2.175 0.195 0.855 1.000 0.800 CB 1.599 11 residues pruned to eliminate duplicates Z: 11 18.013 2.078 0.470 0.872 1.000 0.900 CB 1.359 Z: 15 8.425 1.893 0.576 0.335 0.714 0.571 CB 1.267 Z: 6 3.977 1.523 0.553 0.539 0.800 0.600 CB 0.905 Z: 13 12.488 1.816 0.606 0.851 0.917 0.833 CB 0.998 13 residues pruned to eliminate duplicates Z: 8 15.573 1.994 0.350 0.863 1.000 0.857 CB 1.604 8 residues pruned to eliminate duplicates Z: 26 17.865 2.129 0.323 0.550 0.920 0.720 CB 1.313 26 residues pruned to eliminate duplicates Z: 12 7.857 1.709 0.170 0.454 0.909 0.545 N 1.367 12 residues pruned to eliminate duplicates Z: 12 13.973 1.514 0.727 0.905 1.000 0.909 CB 1.147 Z: 11 5.293 1.856 0.483 0.425 0.800 0.500 CB 0.821 14 residues pruned to eliminate duplicates Z: 8 15.875 1.900 0.855 0.868 1.000 0.571 CB 1.244 Z: 13 17.659 1.918 0.864 0.753 0.917 0.667 CB 1.241 13 residues pruned to eliminate duplicates Z: 14 15.538 1.718 0.276 0.873 1.000 0.769 CB 1.432 5 residues pruned to eliminate duplicates Z: 15 17.656 1.934 0.743 0.873 1.000 0.714 CB 1.019 15 residues pruned to eliminate duplicates Z: 33 11.438 1.939 0.482 0.364 0.750 0.469 CB 1.086 24 residues pruned to eliminate duplicates Z: 36 14.097 1.973 0.374 0.422 0.800 0.571 CB 1.191 34 residues pruned to eliminate duplicates Z: 10 11.496 1.888 0.368 0.720 0.889 0.667 CB 1.368 8 residues pruned to eliminate duplicates Z: 17 16.901 1.866 0.426 0.862 1.000 0.812 CB 1.166 16 residues pruned to eliminate duplicates Z: 19 18.853 2.079 0.505 0.522 1.000 0.833 CB 1.390 8 residues pruned to eliminate duplicates Z: 13 5.961 1.838 0.070 0.427 0.750 0.333 N 1.258 10 residues pruned to eliminate duplicates Z: 7 9.988 1.875 0.566 0.877 1.000 0.833 CB 1.009 7 residues pruned to eliminate duplicates Z: 6 10.725 1.805 0.540 0.662 1.000 0.800 CB 1.485 Z: 9 9.035 1.596 0.695 0.767 0.875 0.750 CB 1.065 Z: 14 8.395 1.675 0.551 0.502 0.769 0.538 N 1.163 Z: 14 19.243 1.959 0.710 0.866 1.000 0.692 CB 1.166 14 residues pruned to eliminate duplicates Z: 13 16.105 1.988 0.535 0.775 0.917 0.750 CB 1.303 13 residues pruned to eliminate duplicates Z: 13 22.452 2.031 0.727 0.863 0.917 0.583 CB 1.479 13 residues pruned to eliminate duplicates Z: 15 22.898 1.959 0.481 0.919 1.000 0.786 CB 1.487 15 residues pruned to eliminate duplicates Z: 12 16.815 1.971 0.716 0.918 1.000 0.818 CB 1.058 12 residues pruned to eliminate duplicates Z: 21 15.329 1.915 0.813 0.518 0.850 0.400 CB 1.141 10 residues pruned to eliminate duplicates Z: 13 20.499 2.191 0.415 0.941 1.000 1.000 CB 1.325 13 residues pruned to eliminate duplicates Z: 7 5.045 1.561 0.609 0.263 0.833 0.500 CB 1.290 Z: 7 2.854 1.632 0.499 0.317 0.667 0.333 CB 0.874 7 residues pruned to eliminate duplicates Z: 12 11.603 2.035 0.383 0.492 0.909 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 14 22.981 1.948 0.625 0.862 1.000 1.000 CB 1.479 14 residues pruned to eliminate duplicates Z: 13 11.080 1.874 0.376 0.888 1.000 0.833 CB 0.894 13 residues pruned to eliminate duplicates Z: 8 10.163 1.940 0.157 0.835 0.857 0.857 CB 1.496 8 residues pruned to eliminate duplicates Z: 10 5.570 1.883 0.649 0.882 1.000 0.889 CB 0.433 Z: 18 17.784 1.960 0.371 0.863 1.000 0.882 CB 1.178 16 residues pruned to eliminate duplicates Z: 7 7.873 1.903 0.303 0.838 0.833 0.667 CB 1.163 Z: 17 20.931 1.904 0.647 0.852 1.000 0.812 CB 1.234 18 residues pruned to eliminate duplicates Z: 6 6.304 1.648 0.502 0.669 1.000 0.600 CB 0.974 Z: 9 17.082 1.889 0.643 0.882 1.000 0.750 N 1.409 9 residues pruned to eliminate duplicates Z: 9 14.547 1.792 0.482 0.892 1.000 0.875 O 1.392 9 residues pruned to eliminate duplicates Z: 24 14.992 1.965 0.361 0.589 0.870 0.609 CB 1.234 24 residues pruned to eliminate duplicates Z: 10 5.918 1.909 0.383 0.351 0.778 0.556 CB 1.129 Z: 16 17.378 1.722 0.457 0.822 1.000 0.667 O 1.353 16 residues pruned to eliminate duplicates Z: 7 5.972 1.733 0.387 0.552 0.833 0.667 O 1.157 Z: 14 18.311 1.740 0.782 0.809 0.923 0.692 CB 1.356 12 residues pruned to eliminate duplicates Z: 14 15.739 1.719 0.431 0.879 1.000 0.846 CB 1.287 14 residues pruned to eliminate duplicates Z: 6 2.679 1.771 0.608 0.292 0.600 0.600 CB 0.885 Z: 10 7.592 1.721 0.496 0.773 0.667 0.667 N 1.159 10 residues pruned to eliminate duplicates Z: 15 12.846 1.989 0.381 0.788 0.857 0.786 CB 1.132 15 residues pruned to eliminate duplicates Z: 14 16.203 1.719 0.705 0.864 0.923 0.769 N 1.218 13 residues pruned to eliminate duplicates Z: 16 8.894 1.853 0.352 0.901 1.000 0.800 CB 0.654 15 residues pruned to eliminate duplicates Z: 6 2.973 1.447 -0.146 0.809 1.000 0.800 O 0.822 Z: 12 10.458 2.022 0.481 0.444 0.909 0.636 CB 1.227 12 residues pruned to eliminate duplicates Z: 9 12.302 1.803 0.636 0.791 0.875 0.875 CB 1.305 9 residues pruned to eliminate duplicates Z: 11 5.678 1.602 0.280 0.326 0.900 0.800 CB 1.178 6 1.624 1.665 0.469 0.293 0.600 0.600 CB 0.624 ? Z: 9 4.648 1.685 0.140 0.424 0.750 0.625 CB 1.235 Z: 8 8.048 1.943 0.193 0.788 0.857 0.857 CB 1.188 8 residues pruned to eliminate duplicates Z: 21 12.955 2.005 0.547 0.472 0.850 0.600 CB 1.131 21 residues pruned to eliminate duplicates Z: 6 3.884 1.507 -0.076 0.600 1.000 0.600 CB 1.135 5 residues pruned to eliminate duplicates Z: 12 4.817 1.685 0.398 0.350 0.818 0.364 CB 0.886 7 residues pruned to eliminate duplicates Z: 21 12.835 1.995 0.261 0.610 0.950 0.650 CB 1.082 17 residues pruned to eliminate duplicates Z: 17 5.922 1.724 0.314 0.302 0.750 0.312 CB 1.086 10 residues pruned to eliminate duplicates Z: 10 6.276 1.701 0.536 0.782 1.000 0.667 CB 0.625 Z: 28 15.287 1.888 0.662 0.400 0.926 0.296 CB 1.124 33 residues pruned to eliminate duplicates Z: 8 4.228 1.742 0.374 0.841 1.000 0.571 CB 0.498 8 residues pruned to eliminate duplicates Z: 13 8.736 2.010 0.511 0.832 0.917 0.750 CB 0.680 13 residues pruned to eliminate duplicates Z: 15 22.899 1.810 0.697 0.880 1.000 0.929 CB 1.443 15 residues pruned to eliminate duplicates Z: 9 11.882 1.620 0.445 0.846 1.000 0.750 CB 1.334 Z: 6 3.491 1.553 -0.017 0.543 0.800 0.400 CB 1.226 Z: 14 23.286 2.003 0.538 0.938 1.000 0.923 CB 1.457 14 residues pruned to eliminate duplicates Z: 16 6.362 1.633 0.646 0.487 0.867 0.400 CB 0.715 10 residues pruned to eliminate duplicates Z: 9 5.943 1.732 0.487 0.395 1.000 0.500 CB 0.911 7 residues pruned to eliminate duplicates Z: 16 6.471 1.754 0.268 0.375 1.000 0.400 CB 0.858 14 residues pruned to eliminate duplicates Z: 11 14.381 1.733 0.706 0.665 0.900 0.500 N 1.466 14 residues pruned to eliminate duplicates Z: 9 5.887 1.562 0.403 0.455 0.875 0.375 CB 1.137 Z: 15 8.023 1.583 0.502 0.397 0.929 0.500 CB 1.083 9 residues pruned to eliminate duplicates Z: 6 5.702 1.704 0.579 0.761 0.600 0.600 N 1.253 Z: 15 17.060 1.685 0.776 0.873 0.929 0.714 CB 1.195 15 residues pruned to eliminate duplicates Z: 8 12.898 1.971 0.205 0.860 1.000 0.857 CB 1.508 8 residues pruned to eliminate duplicates Z: 8 7.175 1.900 0.730 0.840 1.000 0.857 CB 0.616 8 residues pruned to eliminate duplicates Z: 10 13.644 1.705 0.652 0.866 0.889 0.889 N 1.330 10 residues pruned to eliminate duplicates Z: 12 12.667 1.916 0.395 0.814 1.000 0.727 CB 1.087 12 residues pruned to eliminate duplicates Z: 8 10.400 1.889 0.234 0.822 1.000 0.857 CB 1.276 8 residues pruned to eliminate duplicates Z: 26 19.620 2.114 0.467 0.527 0.920 0.680 CB 1.339 26 residues pruned to eliminate duplicates Z: 13 15.192 1.812 0.271 0.886 1.000 0.833 CB 1.374 13 residues pruned to eliminate duplicates Z: 12 10.523 1.494 0.386 0.887 1.000 0.727 CB 1.105 12 residues pruned to eliminate duplicates Z: 9 14.287 1.795 0.527 0.904 1.000 0.875 CB 1.313 9 residues pruned to eliminate duplicates Z: 15 7.935 1.697 0.758 0.351 0.857 0.429 CB 0.975 6 residues pruned to eliminate duplicates Z: 12 16.996 1.763 0.712 0.728 0.909 0.818 N 1.520 18 residues pruned to eliminate duplicates Z: 6 7.770 1.542 0.850 0.847 0.800 0.800 CB 1.130 6 residues pruned to eliminate duplicates Z: 13 10.577 2.063 0.152 0.819 0.917 0.667 CB 1.063 13 residues pruned to eliminate duplicates Z: 10 7.926 1.713 0.359 0.802 1.000 0.889 CB 0.872 Z: 6 2.426 1.424 0.565 0.416 0.800 0.600 CB 0.664 Z: 12 4.470 1.736 0.370 0.551 0.909 0.545 CB 0.593 Z: 10 13.832 2.106 0.641 0.542 1.000 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 12 12.616 1.584 0.420 0.918 1.000 0.909 CB 1.193 9 residues pruned to eliminate duplicates Z: 7 2.161 1.721 0.502 0.268 0.667 0.333 CB 0.666 Z: 7 4.072 1.816 0.036 0.596 1.000 0.500 CB 0.806 Z: 11 12.718 1.755 0.687 0.606 0.900 0.700 CB 1.365 11 residues pruned to eliminate duplicates Z: 9 5.571 1.533 0.193 0.444 1.000 0.875 CB 1.141 Z: 13 8.721 1.929 0.566 0.392 0.833 0.500 CB 1.121 13 residues pruned to eliminate duplicates Z: 7 3.967 1.471 0.635 0.292 0.667 0.500 N 1.276 Z: 12 6.685 1.698 0.768 0.816 0.909 0.818 CB 0.561 Z: 15 13.852 1.691 0.713 0.581 0.929 0.714 CB 1.273 11 residues pruned to eliminate duplicates Z: 6 5.025 1.807 0.021 0.659 0.800 0.800 CB 1.315 6 residues pruned to eliminate duplicates Z: 12 5.943 1.863 0.403 0.393 0.636 0.545 CB 1.207 12 residues pruned to eliminate duplicates Z: 14 25.197 2.140 0.559 0.881 1.000 1.000 CB 1.518 14 residues pruned to eliminate duplicates Z: 11 9.782 1.563 0.649 0.793 0.800 0.500 CB 1.160 11 residues pruned to eliminate duplicates Z: 23 16.277 1.833 0.545 0.650 0.909 0.636 CB 1.173 21 residues pruned to eliminate duplicates Z: 19 18.679 1.742 0.641 0.888 0.944 0.833 CB 1.175 19 residues pruned to eliminate duplicates Z: 8 9.204 1.560 0.663 0.829 1.000 0.571 N 1.009 Z: 15 11.201 1.772 0.411 0.462 0.929 0.429 CB 1.341 6 residues pruned to eliminate duplicates Z: 8 5.807 1.531 0.570 0.527 1.000 0.857 CB 0.889 6 residues pruned to eliminate duplicates Z: 24 11.531 1.810 0.471 0.420 0.739 0.435 CB 1.328 40 residues pruned to eliminate duplicates Z: 23 15.080 1.926 0.533 0.647 0.909 0.545 CB 1.045 23 residues pruned to eliminate duplicates Z: 19 13.306 1.850 0.452 0.503 0.889 0.778 CB 1.309 19 residues pruned to eliminate duplicates Z: 7 6.851 1.738 0.246 0.544 1.000 0.500 CB 1.236 8 residues pruned to eliminate duplicates Z: 20 13.030 2.016 0.559 0.389 0.737 0.368 CB 1.453 15 residues pruned to eliminate duplicates Z: 11 12.216 1.627 0.442 0.848 1.000 0.600 N 1.222 11 residues pruned to eliminate duplicates Z: 6 4.385 1.766 0.417 0.555 0.800 0.800 N 0.929 7 1.492 1.584 0.408 0.108 0.667 0.167 CB 0.674 ? Z: 12 13.583 1.544 0.693 0.859 1.000 0.818 CB 1.153 12 residues pruned to eliminate duplicates Z: 6 4.504 1.541 0.026 0.801 1.000 1.000 N 0.978 6 residues pruned to eliminate duplicates Z: 9 13.517 1.970 0.220 0.905 1.000 1.000 CB 1.415 9 residues pruned to eliminate duplicates Z: 8 5.019 1.688 1.026 0.404 0.714 0.714 CB 0.859 Z: 10 6.121 1.778 0.381 0.865 1.000 1.000 CB 0.609 Z: 10 4.989 1.588 0.522 0.589 0.778 0.667 CB 0.812 Z: 17 24.309 1.996 0.947 0.912 1.000 0.812 CB 1.108 17 residues pruned to eliminate duplicates Z: 16 16.830 1.967 0.387 0.902 1.000 0.867 CB 1.136 16 residues pruned to eliminate duplicates Z: 19 6.058 1.612 0.620 0.318 0.833 0.333 CB 0.802 13 residues pruned to eliminate duplicates Z: 11 19.722 1.949 0.744 0.907 1.000 1.000 CB 1.304 13 residues pruned to eliminate duplicates Z: 11 6.248 1.773 0.260 0.417 0.800 0.400 CB 1.206 Z: 17 9.069 1.857 0.300 0.505 0.875 0.562 CB 1.069 17 residues pruned to eliminate duplicates Z: 6 4.095 1.676 -0.110 0.766 0.800 0.800 CB 1.213 Z: 13 18.236 1.964 0.774 0.912 1.000 0.833 CB 1.070 13 residues pruned to eliminate duplicates Z: 12 9.527 1.778 0.811 0.305 0.818 0.545 CB 1.355 12 residues pruned to eliminate duplicates 7 1.703 1.282 0.071 0.604 0.500 0.333 O 0.917 ? Z: 6 10.457 1.783 0.792 0.530 1.000 0.600 CB 1.421 4 residues pruned to eliminate duplicates Z: 20 19.211 1.916 0.538 0.776 0.842 0.421 N 1.392 24 residues pruned to eliminate duplicates Z: 21 9.419 1.805 0.412 0.380 0.750 0.500 N 1.252 21 residues pruned to eliminate duplicates Z: 9 5.916 1.688 0.092 0.571 1.000 0.625 CB 1.059 7 residues pruned to eliminate duplicates Z: 19 10.277 1.739 0.379 0.468 0.944 0.444 CB 1.106 11 residues pruned to eliminate duplicates Z: 19 12.406 1.795 0.528 0.460 0.778 0.556 CB 1.428 13 residues pruned to eliminate duplicates Z: 8 2.430 1.487 0.317 0.298 0.714 0.571 CB 0.822 Z: 12 10.009 1.698 0.557 0.774 0.818 0.636 CB 1.095 12 residues pruned to eliminate duplicates Z: 12 4.613 1.850 0.285 0.258 0.818 0.545 CB 0.943 Z: 17 23.124 1.967 0.903 0.788 1.000 0.500 CB 1.199 17 residues pruned to eliminate duplicates Z: 12 24.556 2.123 0.999 0.918 1.000 0.727 CB 1.230 12 residues pruned to eliminate duplicates Z: 17 15.039 1.900 0.715 0.818 0.938 0.750 CB 0.934 17 residues pruned to eliminate duplicates Z: 10 6.885 1.733 0.477 0.530 1.000 0.667 CB 0.871 8 residues pruned to eliminate duplicates 8 1.821 1.768 0.464 0.526 0.571 0.429 CB 0.454 ? Z: 17 17.753 1.900 0.578 0.951 1.000 0.875 CB 1.020 17 residues pruned to eliminate duplicates Z: 6 3.687 1.832 0.753 0.754 1.000 0.600 CB 0.409 Z: 7 11.397 1.804 0.459 0.735 1.000 0.667 CB 1.431 7 residues pruned to eliminate duplicates Z: 15 15.851 1.809 0.321 0.852 1.000 0.786 CB 1.311 13 residues pruned to eliminate duplicates Z: 11 16.010 1.906 0.349 0.915 1.000 0.900 CB 1.393 11 residues pruned to eliminate duplicates Z: 7 12.107 1.844 0.256 0.815 1.000 0.833 N 1.623 7 residues pruned to eliminate duplicates Z: 10 3.648 1.577 0.268 0.342 0.889 0.556 CB 0.813 10 residues pruned to eliminate duplicates Z: 19 11.021 1.939 0.422 0.399 0.889 0.444 CB 1.178 19 residues pruned to eliminate duplicates Z: 9 7.912 1.671 0.222 0.741 1.000 0.625 CB 1.104 9 residues pruned to eliminate duplicates Z: 16 12.306 1.794 0.477 0.922 0.933 0.933 CB 0.903 16 residues pruned to eliminate duplicates Z: 9 5.012 1.681 0.375 0.329 0.750 0.500 N 1.233 Z: 9 10.651 1.574 0.697 0.793 0.875 0.375 N 1.247 9 residues pruned to eliminate duplicates Z: 10 3.320 1.213 0.225 0.623 0.889 0.333 CB 0.745 10 residues pruned to eliminate duplicates Z: 11 5.708 1.680 0.527 0.833 0.900 0.900 CB 0.587 10 residues pruned to eliminate duplicates Z: 16 26.971 2.091 1.016 0.943 1.000 0.733 CB 1.145 17 residues pruned to eliminate duplicates Z: 6 7.484 1.687 0.492 0.750 1.000 0.800 O 1.064 Z: 10 13.935 1.720 0.533 0.848 1.000 0.889 CB 1.307 10 residues pruned to eliminate duplicates Z: 24 18.174 1.791 0.714 0.523 0.870 0.565 CB 1.388 24 residues pruned to eliminate duplicates Z: 7 2.867 1.480 0.506 0.389 0.833 0.333 CB 0.708 Z: 6 4.388 1.730 0.396 0.473 0.800 0.600 N 1.044 Z: 7 3.074 1.446 0.755 0.346 0.667 0.500 CB 0.877 Z: 13 5.155 1.583 0.146 0.469 0.917 0.583 CB 0.923 12 residues pruned to eliminate duplicates 6 1.392 1.633 1.075 0.382 0.600 0.400 CB 0.347 ? Z: 12 7.406 1.646 0.689 0.344 0.818 0.364 CB 1.163 12 residues pruned to eliminate duplicates Z: 11 18.630 1.926 0.646 0.857 0.900 0.900 CB 1.522 11 residues pruned to eliminate duplicates Z: 6 3.804 1.193 0.281 0.569 1.000 0.600 CA 1.041 Z: 8 13.997 1.805 0.821 0.821 1.000 0.714 O 1.218 Z: 9 3.920 1.646 0.218 0.537 0.625 0.500 N 1.068 Z: 9 2.273 1.427 0.412 0.403 0.500 0.375 N 0.884 9 residues pruned to eliminate duplicates Z: 9 3.078 1.388 0.253 0.687 0.875 0.625 CB 0.602 Z: 8 7.730 1.830 0.346 0.747 0.714 0.714 N 1.331 8 residues pruned to eliminate duplicates Z: 6 2.105 1.544 0.384 0.733 1.000 0.600 CB 0.358 Z: 10 6.569 1.645 0.400 0.490 0.889 0.667 CB 1.080 4 residues pruned to eliminate duplicates Z: 9 5.095 1.592 0.521 0.363 0.750 0.375 N 1.149 Z: 12 3.843 1.540 0.453 0.301 0.636 0.364 CB 1.015 Z: 15 3.998 1.411 0.171 0.408 0.786 0.571 CB 0.907 7 residues pruned to eliminate duplicates Z: 7 6.513 1.937 0.030 0.877 1.000 0.833 CB 0.968 7 residues pruned to eliminate duplicates Z: 9 4.272 1.491 0.477 0.467 0.750 0.500 O 0.945 6 1.790 1.919 -0.133 0.825 1.000 1.000 CB 0.363 ? Z: 9 4.998 1.787 0.124 0.524 0.875 0.625 CB 0.983 Z: 11 6.838 1.626 0.480 0.866 0.900 0.600 CB 0.731 5 residues pruned to eliminate duplicates Z: 8 5.772 1.772 0.530 0.595 0.714 0.714 CB 1.029 8 residues pruned to eliminate duplicates Z: 13 5.118 1.528 0.303 0.312 0.750 0.500 N 1.220 Z: 8 4.054 1.735 0.483 0.339 0.714 0.429 CB 0.993 13 residues pruned to eliminate duplicates Z: 15 6.933 1.890 0.163 0.423 0.714 0.357 CB 1.279 15 residues pruned to eliminate duplicates Z: 6 4.188 1.471 0.734 0.335 0.800 0.400 N 1.100 Z: 13 12.309 1.773 0.288 0.799 0.917 0.833 CB 1.306 13 residues pruned to eliminate duplicates Z: 8 7.795 1.629 0.473 0.521 1.000 0.286 CB 1.203 Z: 13 16.076 1.996 0.696 0.620 0.833 0.667 CB 1.469 13 residues pruned to eliminate duplicates Z: 8 3.972 2.148 0.046 0.849 1.000 0.857 CB 0.495 8 residues pruned to eliminate duplicates Z: 10 5.256 1.783 0.206 0.250 0.889 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 6 3.439 1.639 0.027 0.556 1.000 0.800 CB 0.866 6 residues pruned to eliminate duplicates Z: 7 7.262 1.889 0.854 0.897 1.000 0.833 CB 0.606 11 residues pruned to eliminate duplicates Z: 6 5.808 1.565 0.524 0.773 1.000 0.800 CB 0.855 Z: 13 18.372 1.875 0.617 0.910 0.917 0.917 CB 1.354 13 residues pruned to eliminate duplicates Z: 6 2.522 1.398 0.446 0.413 0.800 0.200 N 0.764 Z: 15 8.611 1.938 0.505 0.363 0.929 0.500 CB 0.984 15 residues pruned to eliminate duplicates Z: 14 13.158 2.074 0.447 0.492 0.846 0.462 CB 1.449 19 residues pruned to eliminate duplicates Z: 9 6.533 1.814 0.444 0.663 0.875 0.500 CB 0.866 9 residues pruned to eliminate duplicates Z: 6 3.863 1.265 0.261 0.585 1.000 0.400 N 0.998 Z: 13 4.551 1.708 0.125 0.571 0.833 0.500 N 0.766 9 residues pruned to eliminate duplicates Z: 6 2.452 1.302 0.458 0.451 0.800 0.400 CB 0.759 Z: 6 2.921 1.532 0.477 0.213 0.800 0.400 CB 1.012 Using tripeptides from previous cycle as seeds Z: 13 20.793 2.231 0.546 0.880 0.917 0.833 CB 1.376 13 residues pruned to eliminate duplicates Z: 17 20.808 2.005 0.430 0.927 1.000 0.938 CB 1.271 17 residues pruned to eliminate duplicates Z: 17 23.734 2.105 0.553 0.831 0.938 0.875 CB 1.454 17 residues pruned to eliminate duplicates Z: 14 23.358 2.177 0.578 0.908 0.923 0.923 CB 1.452 14 residues pruned to eliminate duplicates Z: 13 16.816 2.182 0.419 0.730 0.833 0.667 CB 1.530 13 residues pruned to eliminate duplicates Z: 11 14.713 2.314 0.126 0.905 0.900 0.900 CB 1.413 11 residues pruned to eliminate duplicates Z: 16 17.081 2.002 0.359 0.790 1.000 0.800 CB 1.256 16 residues pruned to eliminate duplicates Z: 13 16.012 2.252 0.328 0.766 0.917 0.750 CB 1.332 13 residues pruned to eliminate duplicates Z: 31 20.543 2.019 0.568 0.558 0.933 0.600 CB 1.200 31 residues pruned to eliminate duplicates Z: 12 23.773 2.147 0.942 0.890 1.000 0.727 CB 1.236 12 residues pruned to eliminate duplicates Z: 18 21.379 2.074 0.895 0.728 0.941 0.706 CB 1.141 18 residues pruned to eliminate duplicates Z: 16 23.203 2.083 0.924 0.772 1.000 0.800 CB 1.175 16 residues pruned to eliminate duplicates Z: 13 23.054 2.236 0.739 0.801 1.000 0.833 CB 1.315 13 residues pruned to eliminate duplicates Z: 16 27.312 2.139 0.718 0.890 1.000 0.800 CB 1.381 16 residues pruned to eliminate duplicates Z: 9 4.818 1.682 0.279 0.407 0.750 0.500 O 1.163 Z: 6 4.211 1.318 0.420 0.467 1.000 0.800 CB 1.040 Z: 6 5.266 1.361 0.681 0.750 0.800 0.600 CB 1.029 4 residues pruned to eliminate duplicates Z: 9 4.784 1.570 0.415 0.754 0.875 0.625 CB 0.693 8 residues pruned to eliminate duplicates Z: 8 8.188 1.762 0.391 0.810 1.000 1.000 CB 0.964 8 residues pruned to eliminate duplicates Z: 14 8.415 1.713 0.389 0.606 0.923 0.615 CB 0.960 17 residues pruned to eliminate duplicates Z: 9 9.762 1.628 0.387 0.804 1.000 0.750 N 1.172 8 residues pruned to eliminate duplicates Z: 8 6.571 1.691 0.460 0.846 0.857 0.714 CB 0.872 8 residues pruned to eliminate duplicates Z: 17 7.648 1.661 0.540 0.486 0.875 0.500 CB 0.867 16 residues pruned to eliminate duplicates Z: 10 13.008 1.665 0.600 0.879 1.000 0.778 N 1.180 11 residues pruned to eliminate duplicates Z: 6 6.134 1.507 0.883 0.769 0.800 0.800 CB 0.952 5 residues pruned to eliminate duplicates Z: 11 11.997 1.619 0.356 0.838 1.000 0.800 N 1.291 11 residues pruned to eliminate duplicates Z: 10 9.928 1.651 0.310 0.677 1.000 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 11 9.867 1.668 0.352 0.687 0.900 0.700 CB 1.295 11 residues pruned to eliminate duplicates Z: 10 11.329 1.718 0.338 0.733 1.000 0.778 N 1.332 10 residues pruned to eliminate duplicates Z: 10 10.689 1.704 0.509 0.707 0.889 0.444 CB 1.292 10 residues pruned to eliminate duplicates Z: 9 4.588 1.621 0.666 0.288 0.750 0.375 CB 1.017 9 residues pruned to eliminate duplicates Z: 9 4.026 1.602 0.271 0.235 0.750 0.250 N 1.268 9 residues pruned to eliminate duplicates Z: 25 16.622 1.856 0.545 0.620 0.792 0.458 CB 1.334 24 residues pruned to eliminate duplicates Z: 23 19.443 1.892 0.414 0.729 0.955 0.773 CB 1.320 23 residues pruned to eliminate duplicates Z: 12 8.188 1.899 0.130 0.645 0.727 0.455 CB 1.382 12 residues pruned to eliminate duplicates Z: 20 6.911 1.822 0.354 0.449 0.632 0.263 N 1.072 20 residues pruned to eliminate duplicates Z: 12 10.318 2.051 0.338 0.619 0.818 0.455 CB 1.239 12 residues pruned to eliminate duplicates Z: 8 8.357 2.145 0.310 0.623 0.714 0.429 CB 1.402 8 residues pruned to eliminate duplicates Z: 14 11.089 1.970 0.229 0.545 0.846 0.231 N 1.437 14 residues pruned to eliminate duplicates Z: 20 16.573 1.960 0.455 0.768 0.842 0.737 CB 1.248 20 residues pruned to eliminate duplicates Z: 16 12.455 1.980 0.287 0.580 0.800 0.333 N 1.461 16 residues pruned to eliminate duplicates Z: 43 17.190 1.878 0.636 0.504 0.810 0.429 CB 1.062 43 residues pruned to eliminate duplicates Z: 17 16.751 2.012 0.604 0.668 0.812 0.500 CB 1.367 17 residues pruned to eliminate duplicates Z: 20 13.183 1.815 0.431 0.597 0.842 0.632 CB 1.261 20 residues pruned to eliminate duplicates Z: 14 15.738 1.797 0.550 0.884 1.000 0.846 CB 1.133 14 residues pruned to eliminate duplicates Z: 18 11.575 1.956 0.508 0.563 0.706 0.176 N 1.269 18 residues pruned to eliminate duplicates Z: 16 18.670 2.117 0.402 0.735 0.933 0.467 CB 1.408 16 residues pruned to eliminate duplicates Z: 24 17.602 1.820 0.517 0.657 0.913 0.609 CB 1.259 24 residues pruned to eliminate duplicates Z: 16 19.593 1.899 0.612 0.722 1.000 0.600 CB 1.352 16 residues pruned to eliminate duplicates Z: 21 20.841 1.845 0.413 0.846 0.950 0.750 CB 1.398 20 residues pruned to eliminate duplicates Z: 19 16.872 1.990 0.366 0.820 0.889 0.722 CB 1.247 20 residues pruned to eliminate duplicates Z: 20 21.905 1.908 0.514 0.853 1.000 0.737 CB 1.286 20 residues pruned to eliminate duplicates Z: 26 8.184 1.753 0.318 0.434 0.760 0.360 CB 0.998 38 residues pruned to eliminate duplicates Z: 9 7.934 1.640 0.485 0.642 0.875 0.750 CB 1.152 8 residues pruned to eliminate duplicates Z: 9 6.183 1.586 0.257 0.731 0.750 0.500 CB 1.187 9 residues pruned to eliminate duplicates Z: 19 9.815 1.995 0.387 0.327 0.722 0.500 CB 1.400 19 residues pruned to eliminate duplicates Z: 15 12.153 2.026 0.284 0.444 1.000 0.571 CB 1.323 18 residues pruned to eliminate duplicates Z: 6 6.433 2.055 0.229 0.623 1.000 0.400 CB 1.015 6 residues pruned to eliminate duplicates Z: 15 9.562 2.090 0.202 0.376 0.857 0.429 CB 1.355 15 residues pruned to eliminate duplicates Z: 12 11.822 2.206 0.337 0.365 0.909 0.364 CB 1.537 12 residues pruned to eliminate duplicates Z: 9 5.094 2.005 -0.016 0.377 1.000 0.375 CB 1.041 9 residues pruned to eliminate duplicates Z: 15 9.848 2.130 0.321 0.379 0.929 0.500 CB 1.146 15 residues pruned to eliminate duplicates Z: 18 9.702 1.978 0.293 0.348 0.765 0.412 CB 1.419 18 residues pruned to eliminate duplicates Z: 6 5.106 1.754 0.605 0.408 0.800 0.400 O 1.117 6 residues pruned to eliminate duplicates Z: 20 13.895 2.059 0.476 0.428 0.895 0.632 CB 1.264 20 residues pruned to eliminate duplicates Z: 13 8.511 2.116 0.289 0.427 0.833 0.667 CB 1.166 13 residues pruned to eliminate duplicates Z: 14 10.228 2.137 0.250 0.443 0.846 0.692 CB 1.330 14 residues pruned to eliminate duplicates Z: 7 19.147 2.058 1.033 0.880 1.000 0.667 CB 1.354 14 residues pruned to eliminate duplicates Z: 9 15.571 1.826 0.740 0.872 1.000 0.750 CB 1.263 9 residues pruned to eliminate duplicates Z: 7 14.203 2.030 0.631 0.818 0.833 0.833 CB 1.595 7 residues pruned to eliminate duplicates Z: 7 7.255 1.836 0.818 0.704 0.667 0.667 CB 1.105 7 residues pruned to eliminate duplicates Z: 7 19.058 2.057 1.040 0.872 1.000 0.667 CB 1.352 7 residues pruned to eliminate duplicates Z: 7 19.894 2.033 1.059 0.882 1.000 0.500 CB 1.404 7 residues pruned to eliminate duplicates Z: 9 17.950 1.804 1.078 0.840 1.000 0.500 CB 1.264 7 residues pruned to eliminate duplicates Z: 13 11.143 1.813 0.417 0.918 1.000 0.917 CB 0.883 12 residues pruned to eliminate duplicates Z: 15 11.190 1.783 0.238 0.851 0.929 0.929 CB 1.080 15 residues pruned to eliminate duplicates Z: 29 16.981 2.030 0.427 0.582 0.893 0.571 CB 1.147 29 residues pruned to eliminate duplicates Z: 29 18.389 2.052 0.428 0.597 0.964 0.607 CB 1.120 30 residues pruned to eliminate duplicates Z: 11 13.163 2.073 0.224 0.918 1.000 1.000 CB 1.157 11 residues pruned to eliminate duplicates Z: 20 11.116 1.864 0.360 0.579 0.947 0.684 CB 0.984 20 residues pruned to eliminate duplicates Z: 28 17.236 2.049 0.440 0.609 0.889 0.593 CB 1.140 28 residues pruned to eliminate duplicates Z: 20 14.491 2.036 0.548 0.546 0.895 0.684 CB 1.127 20 residues pruned to eliminate duplicates Z: 30 16.589 2.005 0.481 0.591 0.931 0.517 CB 1.022 30 residues pruned to eliminate duplicates Z: 28 17.654 2.074 0.495 0.608 0.926 0.667 CB 1.068 28 residues pruned to eliminate duplicates Z: 28 15.164 2.024 0.347 0.563 0.926 0.481 CB 1.088 28 residues pruned to eliminate duplicates Z: 29 18.925 2.024 0.512 0.635 0.893 0.607 CB 1.153 29 residues pruned to eliminate duplicates Z: 30 20.588 2.010 0.595 0.602 1.000 0.621 CB 1.082 30 residues pruned to eliminate duplicates Z: 29 20.159 2.039 0.517 0.584 1.000 0.464 CB 1.136 29 residues pruned to eliminate duplicates Z: 20 17.547 2.038 0.624 0.522 1.000 0.526 CB 1.190 20 residues pruned to eliminate duplicates Z: 20 14.018 2.029 0.439 0.467 1.000 0.421 CB 1.140 20 residues pruned to eliminate duplicates Z: 31 18.994 1.997 0.589 0.557 0.933 0.533 CB 1.108 31 residues pruned to eliminate duplicates Z: 19 14.339 2.044 0.661 0.472 0.944 0.667 CB 1.084 19 residues pruned to eliminate duplicates Z: 20 15.274 2.046 0.649 0.517 0.947 0.684 CB 1.077 20 residues pruned to eliminate duplicates Z: 10 17.841 2.126 0.638 0.681 1.000 0.778 CB 1.446 10 residues pruned to eliminate duplicates Z: 26 18.051 2.056 0.549 0.565 0.960 0.560 CB 1.108 26 residues pruned to eliminate duplicates Z: 20 14.736 2.011 0.563 0.493 0.947 0.474 CB 1.144 20 residues pruned to eliminate duplicates Z: 30 20.975 2.068 0.729 0.632 0.862 0.621 CB 1.117 30 residues pruned to eliminate duplicates Z: 28 18.385 2.066 0.449 0.549 0.963 0.519 CB 1.171 28 residues pruned to eliminate duplicates Z: 20 17.798 2.012 0.650 0.483 1.000 0.421 CB 1.251 20 residues pruned to eliminate duplicates Z: 29 19.218 2.080 0.481 0.585 1.000 0.500 CB 1.087 29 residues pruned to eliminate duplicates Z: 21 15.767 1.967 0.494 0.498 1.000 0.550 CB 1.202 21 residues pruned to eliminate duplicates Z: 17 13.058 1.954 0.342 0.750 0.875 0.812 CB 1.138 17 residues pruned to eliminate duplicates Z: 9 8.447 1.960 0.711 0.892 1.000 0.875 CB 0.640 9 residues pruned to eliminate duplicates Z: 10 7.711 1.935 0.517 0.518 0.889 0.667 CB 0.968 10 residues pruned to eliminate duplicates Z: 7 9.124 1.885 0.694 0.629 1.000 0.667 CB 1.033 7 residues pruned to eliminate duplicates Z: 12 19.134 1.946 0.877 0.818 0.909 0.727 CB 1.318 12 residues pruned to eliminate duplicates Z: 13 19.532 1.997 0.841 0.789 1.000 0.833 CB 1.190 13 residues pruned to eliminate duplicates Z: 12 17.694 2.013 0.822 0.849 1.000 0.818 CB 1.078 12 residues pruned to eliminate duplicates Z: 15 12.807 1.700 0.636 0.584 0.857 0.571 CB 1.325 15 residues pruned to eliminate duplicates Z: 14 21.945 1.948 0.840 0.928 1.000 1.000 CB 1.189 16 residues pruned to eliminate duplicates Z: 14 17.917 1.811 0.700 0.761 0.923 0.538 CB 1.387 14 residues pruned to eliminate duplicates Z: 18 14.277 1.857 0.644 0.700 0.824 0.588 CB 1.148 18 residues pruned to eliminate duplicates Z: 15 17.447 1.880 0.951 0.804 0.929 0.643 CB 1.050 15 residues pruned to eliminate duplicates Z: 15 15.422 1.852 0.543 0.792 0.929 0.786 CB 1.202 15 residues pruned to eliminate duplicates Z: 13 20.377 1.879 0.954 0.859 1.000 0.667 CB 1.178 13 residues pruned to eliminate duplicates Z: 15 19.109 1.792 0.653 0.835 1.000 0.643 CB 1.292 15 residues pruned to eliminate duplicates Z: 18 18.532 1.839 0.606 0.851 0.941 0.882 CB 1.197 18 residues pruned to eliminate duplicates Z: 13 5.035 1.541 0.383 0.290 0.750 0.250 N 1.151 Z: 6 11.298 2.172 0.710 0.591 1.000 0.800 CB 1.247 9 residues pruned to eliminate duplicates Z: 6 10.228 2.064 0.539 0.377 1.000 0.800 N 1.641 6 residues pruned to eliminate duplicates Z: 10 8.380 1.967 0.547 0.404 0.778 0.556 N 1.306 10 residues pruned to eliminate duplicates Z: 15 15.771 2.063 0.443 0.539 0.929 0.929 CB 1.468 17 residues pruned to eliminate duplicates Z: 17 22.066 1.903 0.486 0.780 1.000 0.875 CB 1.524 17 residues pruned to eliminate duplicates Z: 13 11.904 2.080 0.547 0.454 0.750 0.750 N 1.493 13 residues pruned to eliminate duplicates Z: 17 18.933 1.957 0.534 0.595 0.938 0.688 N 1.535 17 residues pruned to eliminate duplicates Z: 16 20.147 2.011 0.693 0.611 0.867 0.600 N 1.586 16 residues pruned to eliminate duplicates Z: 18 17.826 1.989 0.697 0.549 0.882 0.588 N 1.384 29 residues pruned to eliminate duplicates Z: 14 20.088 1.793 0.822 0.886 1.000 0.769 CB 1.230 12 residues pruned to eliminate duplicates Z: 13 18.892 1.891 0.619 0.911 0.917 0.750 CB 1.378 13 residues pruned to eliminate duplicates Z: 13 18.789 1.860 0.639 0.935 1.000 1.000 CB 1.240 13 residues pruned to eliminate duplicates Z: 22 16.166 1.907 0.586 0.625 0.857 0.429 CB 1.209 22 residues pruned to eliminate duplicates Z: 18 13.257 1.938 0.282 0.565 0.941 0.529 CB 1.292 18 residues pruned to eliminate duplicates Z: 16 16.366 1.757 0.658 0.877 1.000 0.800 CB 1.053 13 residues pruned to eliminate duplicates Z: 13 20.780 1.875 0.915 0.908 1.000 0.667 CB 1.187 13 residues pruned to eliminate duplicates Z: 20 12.465 1.819 0.605 0.469 0.842 0.474 CB 1.201 22 residues pruned to eliminate duplicates Z: 16 18.133 1.769 0.718 0.881 1.000 0.533 CB 1.115 16 residues pruned to eliminate duplicates Z: 12 7.483 1.842 0.434 0.526 0.727 0.273 CB 1.145 11 residues pruned to eliminate duplicates Z: 14 10.930 1.794 0.432 0.493 0.846 0.385 CB 1.405 14 residues pruned to eliminate duplicates Z: 13 13.862 1.820 0.612 0.779 0.833 0.667 CB 1.280 15 residues pruned to eliminate duplicates Z: 14 14.829 1.737 0.523 0.681 0.923 0.385 CB 1.426 18 residues pruned to eliminate duplicates Z: 13 14.509 1.830 0.405 0.758 1.000 0.917 CB 1.295 14 residues pruned to eliminate duplicates Z: 7 3.256 1.744 0.058 0.578 0.667 0.500 O 1.003 7 residues pruned to eliminate duplicates Z: 15 11.382 1.860 0.410 0.538 0.857 0.357 CB 1.303 15 residues pruned to eliminate duplicates Z: 10 8.108 1.913 0.260 0.685 0.778 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 16 11.795 1.882 0.437 0.519 0.933 0.467 CB 1.184 14 residues pruned to eliminate duplicates Z: 11 13.419 1.591 0.705 0.887 1.000 0.400 N 1.128 11 residues pruned to eliminate duplicates Z: 21 10.867 1.798 0.565 0.402 0.750 0.450 CB 1.277 17 residues pruned to eliminate duplicates Z: 11 8.621 1.751 0.402 0.669 0.900 0.500 CB 1.056 11 residues pruned to eliminate duplicates Z: 26 14.175 1.842 0.561 0.450 0.880 0.400 CB 1.180 45 residues pruned to eliminate duplicates Z: 11 5.919 1.858 0.237 0.328 1.000 0.600 CB 0.984 11 residues pruned to eliminate duplicates Z: 26 12.705 1.816 0.523 0.431 0.800 0.520 CB 1.233 26 residues pruned to eliminate duplicates Z: 20 8.671 1.792 0.490 0.236 0.842 0.474 N 1.201 20 residues pruned to eliminate duplicates Z: 12 8.063 1.897 0.424 0.303 0.909 0.636 CB 1.232 12 residues pruned to eliminate duplicates Z: 11 10.678 1.968 0.485 0.321 0.900 0.500 CB 1.565 11 residues pruned to eliminate duplicates Z: 10 11.118 1.955 0.958 0.285 0.889 0.333 CB 1.388 10 residues pruned to eliminate duplicates Z: 11 11.114 1.964 0.786 0.413 0.800 0.600 CB 1.373 11 residues pruned to eliminate duplicates Z: 28 14.969 1.828 0.500 0.443 0.889 0.519 CB 1.253 25 residues pruned to eliminate duplicates Z: 6 4.458 1.934 0.722 0.504 0.400 0.400 CB 1.491 6 residues pruned to eliminate duplicates Z: 10 10.128 1.779 0.684 0.420 0.889 0.222 O 1.378 21 residues pruned to eliminate duplicates Z: 6 10.931 1.657 0.853 0.812 1.000 0.800 O 1.213 6 residues pruned to eliminate duplicates Z: 12 11.077 1.834 1.039 0.318 1.000 0.636 CB 1.091 8 residues pruned to eliminate duplicates Z: 6 6.585 1.687 1.265 0.670 0.600 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 14 7.165 1.707 0.374 0.284 0.769 0.462 CB 1.405 14 residues pruned to eliminate duplicates Z: 14 9.320 1.772 0.627 0.337 0.846 0.462 CB 1.266 14 residues pruned to eliminate duplicates Z: 11 4.120 1.770 0.251 0.224 1.000 0.500 CB 0.813 9 residues pruned to eliminate duplicates Z: 10 14.085 1.899 0.297 0.741 1.000 0.667 N 1.536 10 residues pruned to eliminate duplicates Z: 15 10.125 1.907 0.245 0.537 0.857 0.643 CB 1.282 15 residues pruned to eliminate duplicates Z: 9 14.899 2.114 0.507 0.641 0.875 0.625 CB 1.656 9 residues pruned to eliminate duplicates Z: 10 12.228 1.871 0.419 0.635 1.000 0.889 CB 1.353 10 residues pruned to eliminate duplicates Z: 10 15.446 2.031 0.590 0.655 0.889 0.778 CB 1.553 10 residues pruned to eliminate duplicates Z: 10 12.236 2.035 0.367 0.580 0.889 0.667 CB 1.528 10 residues pruned to eliminate duplicates Z: 9 18.743 2.130 0.487 0.783 1.000 0.875 CB 1.630 9 residues pruned to eliminate duplicates Z: 33 14.448 1.846 0.560 0.460 0.844 0.656 CB 1.096 34 residues pruned to eliminate duplicates Z: 13 11.799 1.685 0.804 0.591 0.833 0.750 N 1.233 13 residues pruned to eliminate duplicates Z: 6 3.348 1.387 0.277 0.407 0.800 0.800 CA 1.165 6 residues pruned to eliminate duplicates Z: 27 15.732 1.941 0.554 0.466 0.923 0.538 CB 1.147 27 residues pruned to eliminate duplicates Z: 52 17.199 1.813 0.549 0.407 0.824 0.412 CB 1.148 77 residues pruned to eliminate duplicates Z: 15 8.740 1.772 0.540 0.350 0.929 0.429 CB 1.084 15 residues pruned to eliminate duplicates Z: 51 22.734 1.883 0.516 0.520 0.900 0.660 CB 1.227 52 residues pruned to eliminate duplicates Z: 13 15.178 1.865 0.584 0.887 0.917 0.667 CB 1.167 13 residues pruned to eliminate duplicates Z: 42 16.424 1.823 0.474 0.506 0.854 0.610 CB 1.111 42 residues pruned to eliminate duplicates Z: 17 16.982 1.744 0.604 0.885 1.000 0.750 CB 1.095 17 residues pruned to eliminate duplicates Z: 31 15.823 1.845 0.382 0.509 0.900 0.567 CB 1.248 31 residues pruned to eliminate duplicates Z: 49 21.631 1.891 0.574 0.494 0.896 0.521 CB 1.177 49 residues pruned to eliminate duplicates Z: 32 20.042 1.800 0.628 0.527 0.968 0.452 CB 1.236 31 residues pruned to eliminate duplicates Z: 16 19.306 1.878 0.481 0.911 1.000 0.800 CB 1.270 16 residues pruned to eliminate duplicates Z: 22 16.216 1.885 0.597 0.593 0.905 0.571 CB 1.189 22 residues pruned to eliminate duplicates Z: 36 24.672 1.954 0.630 0.659 0.914 0.800 CB 1.236 36 residues pruned to eliminate duplicates Z: 19 16.698 1.938 0.547 0.723 0.889 0.778 CB 1.207 19 residues pruned to eliminate duplicates Z: 24 17.602 2.007 0.407 0.644 0.913 0.565 CB 1.244 24 residues pruned to eliminate duplicates Z: 31 13.930 1.851 0.312 0.494 0.867 0.533 CB 1.216 31 residues pruned to eliminate duplicates Z: 41 18.498 1.834 0.480 0.481 0.925 0.475 CB 1.187 41 residues pruned to eliminate duplicates Z: 48 23.436 1.918 0.569 0.518 0.936 0.553 CB 1.192 48 residues pruned to eliminate duplicates Z: 64 24.996 1.913 0.557 0.469 0.889 0.635 CB 1.228 51 residues pruned to eliminate duplicates Z: 7 2.564 1.470 0.383 0.418 0.833 0.167 CB 0.673 7 residues pruned to eliminate duplicates Z: 32 17.164 1.871 0.504 0.575 0.871 0.548 CB 1.170 32 residues pruned to eliminate duplicates Z: 18 5.390 1.698 0.357 0.242 0.765 0.353 CB 1.000 18 residues pruned to eliminate duplicates Z: 22 6.673 1.736 0.402 0.235 0.714 0.333 CB 1.141 32 residues pruned to eliminate duplicates Z: 11 12.531 1.695 0.619 0.632 0.900 0.500 O 1.418 13 residues pruned to eliminate duplicates Z: 10 8.318 1.736 0.103 0.662 1.000 0.667 O 1.246 10 residues pruned to eliminate duplicates Z: 22 9.379 1.633 0.301 0.402 0.762 0.333 N 1.402 17 residues pruned to eliminate duplicates Z: 11 14.093 1.598 0.487 0.874 1.000 0.700 O 1.366 11 residues pruned to eliminate duplicates Z: 11 12.230 1.742 0.678 0.601 0.900 0.800 CB 1.336 13 residues pruned to eliminate duplicates Z: 10 12.670 1.693 0.598 0.855 1.000 0.889 CB 1.152 10 residues pruned to eliminate duplicates Z: 13 10.829 1.692 0.411 0.530 0.917 0.667 CB 1.387 13 residues pruned to eliminate duplicates Z: 14 9.605 1.726 0.428 0.523 0.769 0.385 N 1.373 14 residues pruned to eliminate duplicates Z: 11 12.227 1.791 0.468 0.613 0.900 0.700 CB 1.468 11 residues pruned to eliminate duplicates Z: 14 9.814 1.681 0.471 0.528 0.769 0.538 O 1.392 14 residues pruned to eliminate duplicates Z: 14 9.535 1.703 0.366 0.534 0.769 0.462 O 1.429 14 residues pruned to eliminate duplicates Z: 15 8.459 1.637 0.419 0.469 0.786 0.357 O 1.278 15 residues pruned to eliminate duplicates Z: 11 22.590 2.227 0.553 0.862 1.000 0.800 CB 1.517 11 residues pruned to eliminate duplicates Z: 19 13.001 2.000 0.373 0.513 0.944 0.333 CB 1.166 19 residues pruned to eliminate duplicates Z: 9 12.845 2.097 0.446 0.788 0.875 0.625 CB 1.330 9 residues pruned to eliminate duplicates Z: 18 17.137 2.063 0.487 0.671 0.941 0.647 CB 1.230 18 residues pruned to eliminate duplicates Z: 21 18.432 1.872 0.548 0.642 0.900 0.600 CB 1.383 21 residues pruned to eliminate duplicates Z: 10 15.843 2.119 0.459 0.892 0.889 0.778 CB 1.381 10 residues pruned to eliminate duplicates Z: 17 20.413 2.088 0.511 0.600 1.000 0.750 CB 1.471 17 residues pruned to eliminate duplicates Z: 12 14.135 2.084 0.313 0.813 0.909 0.727 CB 1.305 12 residues pruned to eliminate duplicates Z: 13 5.840 1.902 0.313 0.373 0.917 0.417 CB 0.844 13 residues pruned to eliminate duplicates Z: 16 14.329 2.048 0.532 0.647 1.000 0.667 CB 1.028 16 residues pruned to eliminate duplicates Z: 20 19.257 2.064 0.514 0.623 1.000 0.789 CB 1.258 20 residues pruned to eliminate duplicates Z: 21 10.749 1.964 0.745 0.327 0.750 0.450 CB 1.130 21 residues pruned to eliminate duplicates Z: 33 11.832 1.821 0.433 0.387 0.781 0.438 CB 1.156 33 residues pruned to eliminate duplicates Z: 16 7.326 2.038 0.172 0.310 0.867 0.467 CB 1.128 16 residues pruned to eliminate duplicates Z: 12 10.314 2.138 0.455 0.350 0.909 0.455 CB 1.294 12 residues pruned to eliminate duplicates Z: 12 9.725 2.172 0.394 0.351 0.818 0.455 CB 1.391 12 residues pruned to eliminate duplicates Z: 13 8.046 2.102 0.466 0.271 0.667 0.500 CB 1.466 13 residues pruned to eliminate duplicates Z: 30 15.719 1.983 0.530 0.439 0.862 0.621 CB 1.188 30 residues pruned to eliminate duplicates Z: 12 9.969 2.144 0.456 0.308 0.818 0.545 CB 1.456 12 residues pruned to eliminate duplicates Z: 14 12.142 2.085 0.445 0.308 0.923 0.538 CB 1.499 14 residues pruned to eliminate duplicates Z: 14 7.681 1.964 0.392 0.328 0.769 0.692 CB 1.223 14 residues pruned to eliminate duplicates Z: 14 9.625 2.029 0.378 0.314 0.846 0.538 CB 1.386 14 residues pruned to eliminate duplicates Z: 30 15.705 1.991 0.384 0.447 0.862 0.586 CB 1.297 30 residues pruned to eliminate duplicates Z: 6 3.225 1.586 0.525 0.264 0.600 0.400 O 1.300 6 residues pruned to eliminate duplicates Z: 17 8.917 1.922 0.410 0.204 0.938 0.375 CB 1.246 17 residues pruned to eliminate duplicates Z: 10 5.381 1.902 0.291 0.184 0.889 0.111 CB 1.200 10 residues pruned to eliminate duplicates Z: 24 11.877 1.916 0.467 0.217 0.870 0.348 CB 1.412 24 residues pruned to eliminate duplicates Z: 20 9.016 2.025 0.492 0.187 0.789 0.421 CB 1.263 20 residues pruned to eliminate duplicates Z: 27 11.569 1.928 0.437 0.295 0.885 0.462 CB 1.165 27 residues pruned to eliminate duplicates Z: 11 5.431 1.863 0.370 0.164 0.900 0.200 CB 1.126 11 residues pruned to eliminate duplicates Z: 21 8.705 1.948 0.392 0.222 0.850 0.550 CB 1.170 21 residues pruned to eliminate duplicates Z: 12 5.253 1.731 0.308 0.204 0.909 0.545 CB 1.092 12 residues pruned to eliminate duplicates Z: 31 14.636 1.974 0.515 0.356 0.833 0.333 CB 1.254 31 residues pruned to eliminate duplicates Z: 25 10.327 1.984 0.281 0.311 0.875 0.375 CB 1.169 25 residues pruned to eliminate duplicates Z: 22 15.916 1.972 0.449 0.525 0.952 0.667 CB 1.245 22 residues pruned to eliminate duplicates Z: 19 17.146 1.976 0.444 0.589 1.000 0.444 CB 1.301 19 residues pruned to eliminate duplicates Z: 25 14.536 1.956 0.346 0.546 0.875 0.708 CB 1.231 25 residues pruned to eliminate duplicates Z: 29 16.332 1.870 0.535 0.538 0.857 0.429 CB 1.208 29 residues pruned to eliminate duplicates Z: 31 14.874 1.925 0.435 0.394 0.867 0.333 CB 1.268 31 residues pruned to eliminate duplicates Z: 16 13.942 1.992 0.538 0.565 0.800 0.533 CB 1.379 16 residues pruned to eliminate duplicates Z: 16 14.363 1.980 0.560 0.654 0.800 0.667 CB 1.300 16 residues pruned to eliminate duplicates Z: 17 16.312 1.894 0.553 0.735 0.938 0.500 CB 1.197 17 residues pruned to eliminate duplicates Z: 27 15.710 1.940 0.424 0.491 0.885 0.500 CB 1.272 27 residues pruned to eliminate duplicates Z: 12 15.896 2.101 0.583 0.807 0.909 0.818 CB 1.213 12 residues pruned to eliminate duplicates Z: 22 15.119 1.904 0.443 0.574 0.905 0.571 CB 1.236 22 residues pruned to eliminate duplicates Z: 27 17.474 1.890 0.571 0.531 0.923 0.577 CB 1.214 25 residues pruned to eliminate duplicates Z: 13 23.592 2.053 0.743 0.896 0.917 0.917 CB 1.488 13 residues pruned to eliminate duplicates Z: 10 6.850 1.758 0.507 0.366 0.778 0.444 N 1.280 10 residues pruned to eliminate duplicates Z: 19 10.711 1.646 0.671 0.431 0.778 0.278 N 1.267 16 residues pruned to eliminate duplicates Z: 15 18.979 1.786 0.678 0.769 1.000 1.000 O 1.334 15 residues pruned to eliminate duplicates Z: 18 11.140 1.804 0.349 0.458 0.824 0.529 N 1.408 18 residues pruned to eliminate duplicates Z: 15 10.150 1.811 0.678 0.357 0.714 0.286 N 1.460 15 residues pruned to eliminate duplicates Z: 16 17.123 1.917 0.760 0.502 0.800 0.600 N 1.635 16 residues pruned to eliminate duplicates Z: 19 17.324 1.841 0.581 0.576 0.833 0.611 N 1.564 19 residues pruned to eliminate duplicates Z: 26 20.440 1.857 0.477 0.585 0.920 0.680 CB 1.493 52 residues pruned to eliminate duplicates Z: 14 19.546 1.812 0.495 0.849 1.000 0.769 CB 1.483 14 residues pruned to eliminate duplicates Z: 18 16.058 1.875 0.540 0.560 0.765 0.588 N 1.665 18 residues pruned to eliminate duplicates Z: 23 14.739 1.846 0.456 0.467 0.818 0.545 CB 1.478 23 residues pruned to eliminate duplicates Z: 31 22.211 1.866 0.633 0.525 0.867 0.700 CB 1.498 30 residues pruned to eliminate duplicates Z: 15 21.636 1.838 0.511 0.874 1.000 0.929 CB 1.515 15 residues pruned to eliminate duplicates Z: 29 22.927 1.849 0.673 0.523 0.893 0.571 CB 1.533 31 residues pruned to eliminate duplicates Z: 6 4.353 1.337 0.801 0.322 1.000 0.600 CB 0.984 6 residues pruned to eliminate duplicates Z: 25 14.761 1.790 0.561 0.432 0.833 0.667 CB 1.387 25 residues pruned to eliminate duplicates Z: 29 16.836 1.784 0.483 0.455 0.893 0.536 N 1.410 32 residues pruned to eliminate duplicates Z: 7 3.293 1.678 0.628 0.341 0.833 0.833 CB 0.702 7 residues pruned to eliminate duplicates Z: 11 11.330 1.890 0.490 0.443 0.900 0.600 CB 1.498 11 residues pruned to eliminate duplicates Z: 10 10.568 2.011 0.202 0.486 0.889 0.556 N 1.662 10 residues pruned to eliminate duplicates Z: 11 11.855 1.804 0.596 0.473 0.900 0.700 CB 1.488 11 residues pruned to eliminate duplicates Z: 8 12.431 2.051 0.285 0.679 1.000 0.714 N 1.512 8 residues pruned to eliminate duplicates Z: 37 22.433 1.958 0.295 0.556 1.000 0.778 CB 1.396 35 residues pruned to eliminate duplicates Z: 9 3.737 1.486 0.357 0.426 1.000 0.750 CB 0.707 15 residues pruned to eliminate duplicates Z: 17 16.156 2.121 0.559 0.509 1.000 0.812 CB 1.211 17 residues pruned to eliminate duplicates Z: 19 18.631 2.142 0.381 0.616 1.000 0.833 CB 1.330 19 residues pruned to eliminate duplicates Z: 18 14.185 2.037 0.451 0.457 1.000 0.765 CB 1.216 18 residues pruned to eliminate duplicates Z: 24 16.244 2.013 0.444 0.458 0.913 0.826 CB 1.332 24 residues pruned to eliminate duplicates Z: 22 13.747 2.029 0.331 0.464 0.952 0.667 CB 1.210 22 residues pruned to eliminate duplicates Z: 21 16.260 2.130 0.217 0.575 0.950 0.700 CB 1.375 21 residues pruned to eliminate duplicates Z: 19 10.541 1.983 0.201 0.465 1.000 0.833 CB 1.081 19 residues pruned to eliminate duplicates Z: 25 17.057 2.034 0.213 0.663 0.958 0.917 CB 1.266 25 residues pruned to eliminate duplicates Z: 17 17.971 1.984 0.488 0.754 1.000 0.938 CB 1.214 17 residues pruned to eliminate duplicates Z: 23 19.848 2.044 0.598 0.528 1.000 0.818 CB 1.260 23 residues pruned to eliminate duplicates Z: 24 19.929 2.113 0.261 0.673 1.000 0.870 CB 1.329 24 residues pruned to eliminate duplicates Z: 24 20.869 2.106 0.395 0.616 1.000 0.870 CB 1.326 24 residues pruned to eliminate duplicates Z: 25 20.788 2.075 0.471 0.639 1.000 0.833 CB 1.221 25 residues pruned to eliminate duplicates Z: 27 19.843 1.985 0.478 0.576 1.000 0.731 CB 1.233 27 residues pruned to eliminate duplicates Z: 25 20.377 2.109 0.387 0.651 0.958 0.833 CB 1.288 25 residues pruned to eliminate duplicates Z: 27 19.007 2.004 0.539 0.606 0.923 0.731 CB 1.183 27 residues pruned to eliminate duplicates Z: 15 20.607 2.006 0.722 0.902 0.929 0.786 CB 1.225 15 residues pruned to eliminate duplicates Z: 26 21.001 2.017 0.645 0.605 0.960 0.640 CB 1.193 25 residues pruned to eliminate duplicates Z: 15 24.655 2.005 1.070 0.876 0.929 0.714 CB 1.243 16 residues pruned to eliminate duplicates Z: 12 24.491 2.094 1.162 0.924 1.000 0.909 CB 1.145 12 residues pruned to eliminate duplicates Z: 21 27.958 2.089 0.769 0.773 1.000 0.850 CB 1.329 21 residues pruned to eliminate duplicates Z: 13 23.218 2.105 0.870 0.920 1.000 0.833 CB 1.199 13 residues pruned to eliminate duplicates Z: 7 5.874 1.828 0.275 0.637 0.833 0.833 CB 1.086 7 residues pruned to eliminate duplicates Z: 11 7.574 1.765 0.188 0.492 0.800 0.300 CB 1.440 12 residues pruned to eliminate duplicates Z: 8 3.073 1.281 0.372 0.360 0.714 0.429 N 1.075 Z: 6 3.952 1.576 0.390 0.361 0.800 0.000 O 1.172 6 1.632 1.409 0.304 0.115 0.600 0.200 N 1.077 ? Z: 13 16.422 1.744 0.642 0.849 1.000 0.750 N 1.227 14 residues pruned to eliminate duplicates Z: 14 15.989 1.761 0.369 0.821 1.000 0.846 CB 1.391 14 residues pruned to eliminate duplicates Z: 21 16.935 1.788 0.516 0.596 0.850 0.750 N 1.499 20 residues pruned to eliminate duplicates Z: 15 15.704 1.663 0.394 0.836 1.000 0.786 CB 1.356 13 residues pruned to eliminate duplicates Z: 15 15.901 1.652 0.507 0.808 0.929 0.786 N 1.406 15 residues pruned to eliminate duplicates Z: 48 23.966 1.816 0.676 0.578 0.851 0.553 CB 1.252 70 residues pruned to eliminate duplicates Z: 20 12.098 1.780 0.292 0.505 0.842 0.526 CB 1.426 Z: 14 15.384 1.742 0.306 0.853 1.000 0.846 N 1.386 20 residues pruned to eliminate duplicates Z: 9 12.922 1.904 0.283 0.798 1.000 0.375 CB 1.441 9 residues pruned to eliminate duplicates Z: 23 10.412 1.698 0.207 0.551 0.773 0.636 CB 1.333 14 residues pruned to eliminate duplicates Z: 12 16.643 1.878 0.294 0.879 1.000 0.909 CB 1.498 12 residues pruned to eliminate duplicates Z: 22 17.630 1.731 0.415 0.642 1.000 0.762 N 1.376 24 residues pruned to eliminate duplicates Z: 12 14.362 1.939 0.400 0.635 1.000 0.909 CB 1.405 12 residues pruned to eliminate duplicates Z: 17 16.663 1.912 0.395 0.698 0.938 0.688 CB 1.390 16 residues pruned to eliminate duplicates Z: 6 5.294 1.746 0.558 0.323 0.800 0.400 CB 1.322 6 residues pruned to eliminate duplicates Z: 15 15.864 1.965 0.522 0.664 0.929 0.643 CB 1.311 15 residues pruned to eliminate duplicates Z: 23 15.496 1.761 0.306 0.675 0.955 0.682 CB 1.280 23 residues pruned to eliminate duplicates Z: 19 15.298 1.839 0.439 0.646 0.833 0.611 CB 1.427 19 residues pruned to eliminate duplicates Z: 22 16.732 1.790 0.408 0.671 0.857 0.524 CB 1.444 23 residues pruned to eliminate duplicates 400 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 6 D: 16 E: 12 F: 31 G: 29 H: 9 I: 17 J: 24 K: 14 L: 97 M: 39 N: 58 O: 7 P: 21 CC for partial structure against native data = 25.45 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.579, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.686, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.785, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.801, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.812, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.816, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.820, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.819, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.819, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.816, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2809 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 506 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 20.675 1.989 0.428 0.865 0.938 0.875 CB 1.422 B: 15 14.494 1.967 0.422 0.764 0.857 0.643 CB 1.278 14 residues pruned to eliminate duplicates C: 9 12.378 1.996 0.392 0.878 0.875 0.750 CB 1.306 D: 12 15.721 1.959 0.429 0.650 1.000 0.727 CB 1.472 E: 13 12.116 1.920 0.270 0.820 1.000 0.917 CB 1.087 F: 14 22.681 2.063 0.736 0.879 1.000 0.846 CB 1.274 15 residues pruned to eliminate duplicates G: 13 7.094 2.130 0.266 0.383 0.750 0.417 CB 1.146 H: 19 24.459 1.881 0.524 0.834 1.000 0.667 CB 1.507 12 residues pruned to eliminate duplicates I: 13 7.960 1.687 0.758 0.309 0.833 0.500 CB 1.150 J: 15 18.541 1.888 0.508 0.880 0.929 0.643 CB 1.358 K: 11 11.114 1.969 0.497 0.812 0.900 0.700 CB 1.010 L: 8 13.037 1.745 0.866 0.827 0.857 0.429 N 1.331 M: 12 5.879 1.591 0.599 0.242 0.727 0.545 CB 1.292 N: 10 12.988 1.766 0.609 0.836 1.000 0.778 CB 1.141 O: 14 14.002 1.856 0.480 0.869 0.923 0.692 CB 1.119 8 residues pruned to eliminate duplicates P: 8 7.466 1.704 0.603 0.431 0.857 0.714 CB 1.295 Q: 18 17.555 1.900 0.527 0.758 0.882 0.471 CB 1.322 18 residues pruned to eliminate duplicates R: 8 5.140 1.944 0.279 0.543 0.857 0.714 CB 0.874 S: 8 16.445 2.007 0.304 0.902 1.000 1.000 N 1.695 T: 14 19.755 1.907 0.770 0.892 1.000 0.769 CB 1.166 14 residues pruned to eliminate duplicates U: 8 11.990 1.883 0.637 0.750 0.857 0.714 CB 1.372 V: 14 16.365 1.726 0.612 0.824 1.000 0.846 CB 1.232 8 residues pruned to eliminate duplicates W: 17 21.506 1.931 0.767 0.880 0.938 0.812 CB 1.218 17 residues pruned to eliminate duplicates X: 12 6.914 2.000 0.423 0.535 0.909 0.636 CB 0.779 15 residues pruned to eliminate duplicates Y: 9 5.253 1.634 0.725 0.389 0.750 0.500 CB 0.988 Z: 12 4.623 1.808 0.320 0.340 0.818 0.636 CB 0.850 11 residues pruned to eliminate duplicates Z: 14 10.522 1.781 0.578 0.838 0.923 0.769 CB 0.840 10 residues pruned to eliminate duplicates Z: 10 6.662 1.961 0.194 0.798 0.889 0.889 CB 0.822 10 residues pruned to eliminate duplicates Z: 13 21.338 1.899 0.453 0.896 1.000 0.833 N 1.599 4 residues pruned to eliminate duplicates Z: 17 17.793 1.844 0.740 0.883 0.938 0.688 CB 1.070 6 1.910 1.808 -0.084 0.760 1.000 0.800 CB 0.410 ? Z: 14 13.867 2.128 0.347 0.556 0.923 0.462 CB 1.376 Z: 9 14.138 1.845 0.329 0.906 1.000 0.875 CB 1.450 8 residues pruned to eliminate duplicates Z: 13 23.619 2.062 0.562 0.895 1.000 0.833 N 1.518 Z: 11 12.992 1.524 0.791 0.817 1.000 0.700 CB 1.143 Z: 24 20.562 2.080 0.379 0.663 0.957 0.913 CB 1.344 25 residues pruned to eliminate duplicates Z: 14 20.412 1.984 0.685 0.917 0.923 0.769 CB 1.294 14 residues pruned to eliminate duplicates Z: 14 17.805 1.947 0.467 0.751 0.923 0.846 CB 1.497 Z: 12 10.760 2.100 0.444 0.381 0.909 0.364 CB 1.336 12 residues pruned to eliminate duplicates Z: 10 12.387 1.711 0.609 0.807 1.000 0.889 CB 1.148 10 residues pruned to eliminate duplicates Z: 13 18.826 1.991 0.873 0.847 1.000 0.667 CB 1.082 13 residues pruned to eliminate duplicates Z: 14 21.037 2.000 0.656 0.901 0.923 0.692 CB 1.362 14 residues pruned to eliminate duplicates Z: 9 10.863 1.782 0.484 0.821 0.875 0.750 N 1.256 9 residues pruned to eliminate duplicates Z: 11 7.858 1.892 0.483 0.494 0.800 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 22 17.701 1.924 0.885 0.615 0.762 0.429 CB 1.254 24 residues pruned to eliminate duplicates Z: 6 2.447 1.711 0.280 0.821 1.000 1.000 CB 0.378 Z: 10 2.540 1.764 0.708 0.880 0.889 0.444 CB 0.229 Z: 8 14.384 1.864 0.774 0.819 1.000 0.857 CB 1.247 10 residues pruned to eliminate duplicates Z: 18 14.821 1.963 0.564 0.519 0.882 0.588 CB 1.302 8 residues pruned to eliminate duplicates Z: 15 6.926 1.670 0.621 0.286 0.929 0.357 CB 0.937 Z: 8 2.465 1.500 0.398 0.241 0.571 0.429 CB 1.049 Z: 10 6.228 1.821 0.336 0.829 0.889 0.556 CB 0.722 Z: 9 7.900 1.783 0.404 0.744 0.875 0.750 CB 1.025 9 residues pruned to eliminate duplicates Z: 12 17.263 1.882 0.906 0.825 1.000 0.818 CB 1.096 13 residues pruned to eliminate duplicates Z: 13 10.395 1.738 0.539 0.543 0.833 0.583 CB 1.291 Z: 15 14.623 1.753 0.457 0.869 1.000 0.643 CB 1.118 16 residues pruned to eliminate duplicates Z: 17 21.761 1.975 0.686 0.798 0.938 0.562 CB 1.343 17 residues pruned to eliminate duplicates Z: 13 21.898 1.993 0.565 0.891 1.000 0.833 CB 1.457 13 residues pruned to eliminate duplicates Z: 11 9.127 1.755 0.498 0.760 0.700 0.600 CB 1.244 11 residues pruned to eliminate duplicates Z: 6 4.675 1.717 0.725 0.432 0.600 0.400 CB 1.262 Z: 7 5.829 1.802 0.488 0.398 0.833 0.500 N 1.186 5 residues pruned to eliminate duplicates Z: 8 5.415 1.757 0.396 0.426 0.857 0.429 CB 1.052 Z: 10 11.827 1.958 0.202 0.924 1.000 1.000 CB 1.177 10 residues pruned to eliminate duplicates Z: 7 6.498 1.810 0.336 0.866 1.000 0.833 CB 0.803 Z: 11 13.157 1.518 0.695 0.804 1.000 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 10 10.052 1.813 -0.038 0.901 1.000 1.000 O 1.371 10 residues pruned to eliminate duplicates Z: 8 9.834 1.721 0.705 0.553 0.857 0.571 CB 1.403 Z: 29 7.928 1.795 0.508 0.257 0.786 0.286 CB 0.931 10 residues pruned to eliminate duplicates Z: 11 22.016 2.038 0.728 0.820 0.900 0.800 CB 1.664 11 residues pruned to eliminate duplicates Z: 16 18.329 1.904 0.707 0.936 1.000 0.800 CB 1.014 16 residues pruned to eliminate duplicates Z: 14 4.635 1.635 0.726 0.247 0.615 0.385 CB 0.991 Z: 9 11.065 1.917 0.495 0.820 1.000 0.750 CB 1.034 9 residues pruned to eliminate duplicates Z: 10 8.878 1.584 0.596 0.744 0.889 0.667 N 1.059 7 residues pruned to eliminate duplicates Z: 8 5.521 1.760 0.889 0.796 0.714 0.571 CB 0.678 4 residues pruned to eliminate duplicates Z: 11 15.002 1.929 0.327 0.850 1.000 0.900 CB 1.374 Z: 11 9.784 1.857 0.336 0.894 0.900 0.900 CB 0.994 10 residues pruned to eliminate duplicates Z: 9 5.196 1.687 0.426 0.823 0.875 0.750 CB 0.660 9 residues pruned to eliminate duplicates Z: 6 3.336 1.762 0.349 0.813 0.800 0.800 CB 0.598 6 residues pruned to eliminate duplicates Z: 8 10.705 1.873 0.708 0.782 0.857 0.571 CB 1.151 6 1.111 1.644 -0.203 0.268 0.800 0.400 CB 0.617 ? Z: 11 9.002 1.827 0.702 0.876 0.900 0.700 CB 0.739 Z: 8 8.846 1.930 0.449 0.770 0.857 0.429 CB 1.098 7 residues pruned to eliminate duplicates Z: 18 13.327 1.932 0.275 0.789 0.824 0.647 CB 1.236 18 residues pruned to eliminate duplicates Z: 7 5.681 1.746 -0.016 0.614 0.833 0.833 CB 1.453 Z: 9 2.554 1.638 0.229 0.159 0.625 0.375 CB 1.091 Z: 8 8.564 1.900 0.758 0.513 1.000 0.714 CB 0.956 Z: 10 7.838 1.846 0.588 0.395 0.778 0.444 CB 1.281 14 residues pruned to eliminate duplicates Z: 6 2.219 1.787 0.280 0.436 0.800 0.400 CB 0.579 Z: 6 4.267 1.395 0.214 0.782 1.000 1.000 CB 0.879 6 1.059 1.264 0.049 0.296 0.600 0.400 CB 0.748 ? Z: 9 9.609 1.626 0.729 0.807 1.000 0.750 CB 0.924 Z: 10 14.406 1.615 0.624 0.898 1.000 0.778 N 1.310 10 residues pruned to eliminate duplicates Z: 9 20.319 1.869 0.987 0.889 1.000 0.625 CB 1.393 9 residues pruned to eliminate duplicates Z: 8 2.973 1.881 0.391 0.851 1.000 0.857 CB 0.318 Z: 13 13.180 1.531 0.454 0.870 1.000 0.833 CA 1.247 11 residues pruned to eliminate duplicates Z: 21 22.783 1.829 0.553 0.854 1.000 0.850 CB 1.325 19 residues pruned to eliminate duplicates Z: 11 20.561 2.067 0.650 0.906 1.000 0.900 CB 1.356 11 residues pruned to eliminate duplicates Z: 6 4.578 1.679 0.736 0.478 0.800 0.600 N 0.898 Z: 6 7.225 1.791 -0.028 0.677 1.000 0.800 N 1.576 7 residues pruned to eliminate duplicates Z: 12 13.276 1.545 0.752 0.932 1.000 1.000 CB 1.033 13 residues pruned to eliminate duplicates Z: 9 10.322 1.914 0.149 0.844 0.875 0.875 CB 1.411 9 residues pruned to eliminate duplicates Z: 8 2.557 1.769 0.338 0.419 0.714 0.286 N 0.622 Z: 6 2.209 1.475 0.095 0.278 0.800 0.600 C 0.982 Z: 8 10.508 1.954 0.295 0.889 0.857 0.857 CB 1.318 8 residues pruned to eliminate duplicates Z: 18 20.146 1.888 0.630 0.826 0.882 0.824 CB 1.357 18 residues pruned to eliminate duplicates Z: 19 12.723 1.896 0.519 0.583 0.833 0.444 CB 1.154 36 residues pruned to eliminate duplicates Z: 17 17.981 1.752 0.416 0.901 1.000 0.938 CB 1.293 16 residues pruned to eliminate duplicates Z: 8 4.076 1.686 0.324 0.381 0.714 0.571 CB 1.096 Z: 9 11.989 1.646 0.641 0.881 0.875 0.875 N 1.300 9 residues pruned to eliminate duplicates Z: 7 12.572 1.934 0.638 0.726 1.000 0.333 CB 1.321 7 residues pruned to eliminate duplicates Z: 12 6.743 1.764 0.354 0.289 0.909 0.455 CB 1.188 10 residues pruned to eliminate duplicates Z: 20 16.643 1.787 0.527 0.689 0.895 0.526 CB 1.316 20 residues pruned to eliminate duplicates Z: 7 5.986 1.870 0.457 0.830 0.833 0.667 CB 0.809 Z: 14 18.648 1.939 0.692 0.924 1.000 0.923 CB 1.107 14 residues pruned to eliminate duplicates Z: 13 5.453 1.681 0.558 0.200 0.833 0.333 CB 1.031 Z: 10 13.887 1.832 0.315 0.879 1.000 0.778 N 1.393 10 residues pruned to eliminate duplicates Z: 7 12.571 1.966 0.444 0.700 1.000 0.833 CB 1.506 7 residues pruned to eliminate duplicates Z: 12 12.586 1.810 0.363 0.778 1.000 0.818 CB 1.203 12 residues pruned to eliminate duplicates Z: 13 5.753 1.683 0.190 0.333 0.917 0.417 CB 1.085 Z: 8 2.509 1.659 0.022 0.368 0.571 0.429 CB 1.128 Z: 7 8.216 1.846 0.487 0.845 1.000 0.667 CB 0.908 Z: 12 12.942 1.803 0.587 0.868 0.909 0.909 CB 1.096 12 residues pruned to eliminate duplicates Z: 18 13.898 1.741 0.679 0.829 0.941 0.471 CB 0.921 15 residues pruned to eliminate duplicates Z: 10 9.017 1.742 0.683 0.721 0.778 0.778 CB 1.079 10 residues pruned to eliminate duplicates Z: 15 14.403 1.789 0.602 0.869 1.000 0.643 CB 0.981 15 residues pruned to eliminate duplicates Z: 14 5.289 1.627 0.327 0.422 0.769 0.615 CB 0.958 14 residues pruned to eliminate duplicates Z: 13 4.499 1.652 0.514 0.402 0.583 0.583 CB 0.987 13 residues pruned to eliminate duplicates Z: 9 6.202 1.873 0.371 0.906 1.000 1.000 CB 0.607 8 residues pruned to eliminate duplicates Z: 9 6.584 1.550 0.635 0.296 1.000 0.500 CA 1.155 9 residues pruned to eliminate duplicates Z: 8 6.979 1.904 0.510 0.685 0.714 0.714 CB 1.084 6 0.505 1.716 -0.193 0.822 1.000 0.800 CB 0.123 ? Z: 8 9.058 1.766 0.472 0.816 0.857 0.429 N 1.168 Z: 18 12.103 1.819 0.450 0.544 0.882 0.588 CB 1.209 29 residues pruned to eliminate duplicates Z: 6 5.835 1.846 0.450 0.616 0.800 0.600 CB 1.093 6 residues pruned to eliminate duplicates Z: 9 17.865 1.844 0.741 0.867 1.000 1.000 N 1.439 9 residues pruned to eliminate duplicates Z: 11 9.700 1.811 0.182 0.863 1.000 0.700 CB 1.052 11 residues pruned to eliminate duplicates Z: 9 7.472 1.644 0.611 0.513 0.875 0.500 CB 1.125 Z: 6 6.955 1.596 0.541 0.792 1.000 0.800 N 0.978 Z: 14 15.253 1.636 0.589 0.874 0.923 0.615 CB 1.283 14 residues pruned to eliminate duplicates Z: 15 10.507 1.814 0.397 0.449 0.857 0.714 CB 1.363 23 residues pruned to eliminate duplicates Z: 11 11.940 1.825 0.485 0.708 0.900 0.600 CB 1.282 19 residues pruned to eliminate duplicates Z: 8 4.426 1.658 0.431 0.338 0.857 0.429 N 0.982 Z: 14 22.211 1.941 0.865 0.889 1.000 0.692 CB 1.225 14 residues pruned to eliminate duplicates Z: 10 18.056 2.020 0.977 0.849 0.778 0.444 CB 1.436 10 residues pruned to eliminate duplicates Z: 8 5.997 1.630 0.207 0.636 0.857 0.714 CB 1.183 Z: 13 25.322 2.145 0.925 0.909 1.000 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 8 14.166 1.925 0.523 0.858 1.000 0.857 CB 1.345 8 residues pruned to eliminate duplicates Z: 19 11.369 1.966 0.443 0.425 0.889 0.556 CB 1.149 8 residues pruned to eliminate duplicates Z: 7 2.246 1.559 0.521 0.506 0.500 0.500 CB 0.769 Z: 7 4.746 1.882 0.146 0.589 0.833 0.667 CB 0.990 Z: 10 2.369 1.640 0.501 0.173 0.444 0.222 CB 1.073 10 residues pruned to eliminate duplicates Z: 6 3.558 1.424 0.425 0.410 0.800 0.600 O 1.078 Z: 9 11.736 1.850 0.619 0.857 0.875 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 16 16.670 1.875 0.820 0.882 0.867 0.733 CB 1.053 16 residues pruned to eliminate duplicates Z: 10 3.477 1.574 -0.068 0.477 0.889 0.556 CB 0.910 Z: 14 12.402 2.142 0.294 0.539 0.846 0.615 CB 1.411 14 residues pruned to eliminate duplicates Z: 6 4.956 1.857 -0.087 0.831 1.000 1.000 CB 0.982 6 residues pruned to eliminate duplicates Z: 6 4.318 2.019 0.582 0.751 1.000 0.400 CB 0.483 Z: 16 21.895 1.895 0.728 0.909 1.000 0.933 CB 1.225 16 residues pruned to eliminate duplicates Z: 11 7.343 1.738 0.645 0.805 1.000 0.700 CB 0.623 11 residues pruned to eliminate duplicates 8 1.689 1.557 -0.011 0.115 0.571 0.429 CB 1.179 ? Z: 16 15.323 1.792 0.693 0.809 0.867 0.600 CB 1.149 16 residues pruned to eliminate duplicates Z: 14 21.948 2.014 0.560 0.873 1.000 0.692 CB 1.410 14 residues pruned to eliminate duplicates Z: 7 4.588 1.522 0.310 0.501 0.833 0.667 N 1.126 Z: 6 5.029 1.867 0.640 0.890 1.000 1.000 CB 0.528 6 residues pruned to eliminate duplicates Z: 12 7.244 1.735 0.355 0.305 0.818 0.364 CB 1.411 10 residues pruned to eliminate duplicates Z: 12 19.983 2.087 0.835 0.884 1.000 0.818 CB 1.137 12 residues pruned to eliminate duplicates Z: 15 11.569 1.874 0.433 0.516 0.786 0.429 CB 1.442 15 residues pruned to eliminate duplicates Z: 10 12.236 1.864 0.325 0.877 1.000 0.667 O 1.199 10 residues pruned to eliminate duplicates Z: 6 3.904 1.535 0.242 0.731 1.000 0.800 CB 0.744 Z: 13 19.056 1.962 0.832 0.848 1.000 0.750 CB 1.135 14 residues pruned to eliminate duplicates Z: 16 19.131 1.868 0.568 0.899 1.000 0.933 CB 1.206 16 residues pruned to eliminate duplicates Z: 9 5.411 1.927 0.498 0.885 1.000 0.750 CB 0.478 7 residues pruned to eliminate duplicates Z: 7 8.366 1.979 0.082 0.816 1.000 0.833 CB 1.212 7 residues pruned to eliminate duplicates Z: 7 8.096 1.783 0.280 0.522 1.000 0.667 CB 1.416 7 residues pruned to eliminate duplicates Z: 9 7.623 1.996 0.143 0.838 1.000 0.875 CB 0.883 Z: 8 3.735 1.394 0.420 0.469 0.714 0.429 N 1.031 8 residues pruned to eliminate duplicates Z: 6 4.109 1.559 0.045 0.469 1.000 1.000 N 1.163 6 residues pruned to eliminate duplicates Z: 19 9.526 1.757 0.332 0.482 0.833 0.500 CB 1.173 19 residues pruned to eliminate duplicates Z: 14 14.678 1.786 0.537 0.833 0.923 0.692 CB 1.205 14 residues pruned to eliminate duplicates Z: 16 5.329 1.719 0.134 0.403 0.733 0.400 CB 1.066 13 residues pruned to eliminate duplicates Z: 8 2.423 1.659 0.006 0.508 0.857 0.714 CB 0.635 Z: 11 10.859 1.856 0.661 0.894 1.000 0.900 CB 0.799 11 residues pruned to eliminate duplicates Z: 10 21.431 1.951 0.801 0.874 1.000 0.667 CB 1.480 10 residues pruned to eliminate duplicates Z: 13 4.086 1.465 0.689 0.188 0.667 0.417 CB 1.039 Z: 10 3.163 1.617 0.176 0.265 0.667 0.444 CB 1.088 Z: 6 2.122 1.448 0.144 0.549 0.600 0.600 CB 0.910 Z: 6 4.513 1.765 -0.097 0.628 1.000 0.800 CB 1.123 Z: 16 15.365 1.846 0.536 0.788 0.800 0.533 CB 1.358 16 residues pruned to eliminate duplicates Z: 9 9.471 1.727 0.212 0.872 1.000 1.000 CB 1.166 9 residues pruned to eliminate duplicates Z: 6 5.249 1.528 0.402 0.490 0.800 0.400 O 1.384 Z: 12 4.034 1.415 0.351 0.275 0.818 0.364 CB 1.004 Z: 12 5.492 1.450 0.247 0.542 0.909 0.727 CB 0.967 Z: 14 12.446 1.755 0.702 0.872 1.000 0.923 CB 0.842 14 residues pruned to eliminate duplicates Z: 7 11.748 1.807 0.402 0.838 1.000 0.833 O 1.415 7 residues pruned to eliminate duplicates Z: 8 9.470 1.932 0.418 0.702 1.000 0.857 CB 1.088 8 residues pruned to eliminate duplicates Z: 15 5.359 1.637 0.309 0.341 0.714 0.500 N 1.112 Z: 11 7.819 1.702 0.562 0.483 0.800 0.600 CB 1.183 11 residues pruned to eliminate duplicates Z: 6 5.792 1.980 0.765 0.880 1.000 1.000 CB 0.537 10 residues pruned to eliminate duplicates Z: 15 6.192 1.716 0.695 0.430 0.857 0.429 CB 0.714 15 residues pruned to eliminate duplicates Z: 6 3.355 1.385 0.177 0.623 0.800 0.800 O 1.024 Z: 9 2.857 1.696 0.152 0.123 0.750 0.500 CB 1.106 Z: 13 3.409 1.788 -0.102 0.245 0.750 0.333 CB 1.097 12 residues pruned to eliminate duplicates Z: 14 3.374 1.578 0.349 0.156 0.769 0.692 CB 0.871 Z: 19 13.462 1.829 0.646 0.603 0.889 0.556 CB 1.075 20 residues pruned to eliminate duplicates Z: 7 2.841 1.365 0.365 0.451 0.833 0.667 CB 0.785 Z: 7 4.032 1.446 0.734 0.383 0.667 0.500 O 1.114 Z: 14 21.054 1.901 0.790 0.851 0.923 0.692 CB 1.376 14 residues pruned to eliminate duplicates Z: 7 6.261 1.745 0.574 0.733 0.833 0.833 CB 0.906 7 residues pruned to eliminate duplicates Z: 10 9.191 1.583 0.597 0.807 0.889 0.778 CB 1.043 14 residues pruned to eliminate duplicates Z: 7 4.619 1.433 0.633 0.799 1.000 0.667 CB 0.620 6 residues pruned to eliminate duplicates Z: 12 7.502 1.799 0.336 0.391 0.909 0.636 CB 1.162 12 residues pruned to eliminate duplicates Z: 12 20.320 2.101 0.883 0.817 0.909 0.727 CB 1.294 12 residues pruned to eliminate duplicates Z: 6 4.423 1.838 0.448 0.806 0.800 0.600 CB 0.711 6 residues pruned to eliminate duplicates Z: 10 4.512 1.529 0.448 0.231 0.778 0.556 CB 1.195 4 residues pruned to eliminate duplicates Z: 12 9.529 1.553 0.706 0.676 0.818 0.364 CB 1.127 Z: 8 3.531 1.484 0.524 0.270 0.857 0.429 CB 0.895 Z: 12 9.471 1.670 0.436 0.423 0.909 0.545 CB 1.420 21 residues pruned to eliminate duplicates Z: 12 17.050 2.142 0.538 0.762 0.909 0.909 CB 1.360 12 residues pruned to eliminate duplicates 6 1.941 1.164 0.453 0.795 0.800 0.800 O 0.495 ? Z: 17 4.092 1.470 0.438 0.220 0.688 0.438 N 0.977 Z: 8 4.734 1.644 0.578 0.672 0.714 0.429 O 0.824 Z: 8 10.653 1.664 0.480 0.901 1.000 0.857 CB 1.167 15 residues pruned to eliminate duplicates Z: 7 9.054 1.911 0.469 0.858 1.000 1.000 CB 0.970 7 residues pruned to eliminate duplicates Z: 13 4.535 1.460 0.195 0.402 0.833 0.333 CB 0.998 Z: 9 4.364 1.619 0.455 0.458 0.625 0.375 CB 1.093 Z: 11 12.117 1.894 0.645 0.837 0.800 0.500 N 1.150 11 residues pruned to eliminate duplicates Z: 8 16.694 1.868 1.060 0.878 0.857 0.857 CB 1.388 8 residues pruned to eliminate duplicates Z: 7 4.332 1.852 0.027 0.757 1.000 1.000 CB 0.740 7 residues pruned to eliminate duplicates Z: 10 6.763 1.655 0.789 0.492 0.778 0.444 O 0.987 8 residues pruned to eliminate duplicates 8 1.278 1.401 0.157 0.350 0.571 0.286 CB 0.613 ? Z: 6 2.486 1.425 0.169 0.281 1.000 0.600 CB 0.855 Z: 6 4.889 1.582 0.786 0.540 0.800 0.800 N 0.930 Z: 7 5.264 1.556 0.448 0.310 1.000 0.500 CA 1.178 Using tripeptides from previous cycle as seeds Z: 8 7.624 1.679 0.406 0.729 0.857 0.714 CB 1.159 7 residues pruned to eliminate duplicates Z: 7 5.119 1.702 0.124 0.644 0.833 0.667 CB 1.146 7 residues pruned to eliminate duplicates Z: 7 4.809 1.725 0.276 0.552 0.833 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 9 6.603 1.651 0.297 0.663 0.875 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 17 5.541 1.433 0.224 0.423 0.812 0.312 CB 1.053 9 residues pruned to eliminate duplicates Z: 9 6.666 1.655 0.348 0.772 0.875 0.750 CB 0.949 9 residues pruned to eliminate duplicates Z: 8 2.816 1.626 0.007 0.278 0.714 0.429 N 1.170 8 residues pruned to eliminate duplicates Z: 7 3.063 1.744 -0.335 0.422 0.833 0.500 CB 1.404 7 residues pruned to eliminate duplicates Z: 8 2.161 1.671 -0.221 0.493 0.571 0.429 CB 1.106 8 residues pruned to eliminate duplicates Z: 7 4.991 1.517 0.493 0.486 0.667 0.333 O 1.369 Z: 7 4.752 1.393 0.673 0.400 0.833 0.667 N 1.110 7 residues pruned to eliminate duplicates Z: 8 7.776 1.960 0.346 0.539 1.000 0.571 CB 1.073 8 residues pruned to eliminate duplicates Z: 13 7.532 1.804 0.652 0.356 0.833 0.417 CB 1.023 15 residues pruned to eliminate duplicates Z: 9 5.184 1.904 0.602 0.552 0.875 0.625 CB 0.653 9 residues pruned to eliminate duplicates Z: 27 18.977 1.978 0.636 0.550 0.923 0.538 CB 1.187 27 residues pruned to eliminate duplicates Z: 8 10.954 1.834 0.497 0.724 1.000 0.714 CB 1.231 8 residues pruned to eliminate duplicates Z: 6 6.553 1.735 0.492 0.552 1.000 0.400 N 1.076 6 residues pruned to eliminate duplicates Z: 6 6.072 1.728 0.238 0.635 1.000 0.800 N 1.119 6 residues pruned to eliminate duplicates Z: 7 6.172 1.860 0.338 0.631 1.000 0.500 CB 0.895 7 residues pruned to eliminate duplicates Z: 7 4.468 1.555 0.189 0.643 1.000 0.833 CB 0.863 7 residues pruned to eliminate duplicates Z: 10 8.253 1.436 0.678 0.718 0.889 0.556 N 1.054 9 residues pruned to eliminate duplicates Z: 13 10.505 1.634 0.595 0.787 0.917 0.583 CB 0.986 13 residues pruned to eliminate duplicates Z: 6 7.265 1.573 0.978 0.538 1.000 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 10 12.862 1.708 0.422 0.840 1.000 0.889 CB 1.317 12 residues pruned to eliminate duplicates Z: 10 12.306 1.735 0.309 0.899 1.000 0.778 CB 1.291 10 residues pruned to eliminate duplicates Z: 13 10.880 1.656 0.528 0.845 0.917 0.750 CB 1.007 10 residues pruned to eliminate duplicates Z: 10 7.613 1.653 0.117 0.869 1.000 0.778 CB 1.004 10 residues pruned to eliminate duplicates Z: 10 15.790 1.759 0.529 0.915 1.000 0.889 N 1.384 13 residues pruned to eliminate duplicates Z: 7 3.848 1.487 0.949 0.731 0.833 0.667 CB 0.528 4 residues pruned to eliminate duplicates Z: 14 12.959 1.588 0.615 0.823 1.000 0.692 CB 1.059 13 residues pruned to eliminate duplicates Z: 6 5.719 1.972 0.580 0.784 0.600 0.600 N 1.065 7 residues pruned to eliminate duplicates Z: 7 5.922 1.933 0.594 0.790 0.667 0.667 CB 0.912 7 residues pruned to eliminate duplicates Z: 7 5.897 1.891 0.589 0.802 0.667 0.333 CB 0.923 6 residues pruned to eliminate duplicates Z: 20 16.381 1.867 0.691 0.733 0.895 0.737 CB 1.079 20 residues pruned to eliminate duplicates Z: 26 15.397 1.830 0.547 0.601 0.800 0.440 CB 1.236 32 residues pruned to eliminate duplicates Z: 21 16.916 1.920 0.380 0.833 0.900 0.700 CB 1.190 21 residues pruned to eliminate duplicates Z: 19 19.498 1.950 0.585 0.718 0.889 0.667 CB 1.374 19 residues pruned to eliminate duplicates Z: 14 10.472 1.903 0.536 0.461 0.923 0.385 CB 1.120 14 residues pruned to eliminate duplicates Z: 14 12.340 1.876 0.326 0.638 0.846 0.385 CB 1.429 14 residues pruned to eliminate duplicates Z: 20 20.777 1.979 0.508 0.796 0.842 0.737 CB 1.464 20 residues pruned to eliminate duplicates Z: 21 12.193 1.857 0.377 0.492 0.750 0.300 N 1.434 21 residues pruned to eliminate duplicates Z: 16 14.156 1.823 0.496 0.553 0.867 0.467 CB 1.469 16 residues pruned to eliminate duplicates Z: 19 18.900 2.031 0.349 0.671 0.944 0.722 CB 1.471 19 residues pruned to eliminate duplicates Z: 17 12.558 1.919 0.533 0.506 0.750 0.250 CB 1.414 17 residues pruned to eliminate duplicates Z: 20 17.352 1.897 0.551 0.705 0.789 0.579 CB 1.422 20 residues pruned to eliminate duplicates Z: 13 17.523 1.996 0.638 0.718 0.917 0.500 N 1.386 13 residues pruned to eliminate duplicates Z: 14 12.152 1.967 0.472 0.789 0.769 0.462 N 1.174 14 residues pruned to eliminate duplicates Z: 13 12.704 2.000 0.400 0.638 0.833 0.583 CB 1.382 13 residues pruned to eliminate duplicates Z: 15 14.290 1.954 0.638 0.570 0.929 0.429 N 1.201 15 residues pruned to eliminate duplicates Z: 20 17.492 1.875 0.600 0.654 0.842 0.579 CB 1.377 20 residues pruned to eliminate duplicates Z: 20 18.146 1.868 0.560 0.686 1.000 0.579 CB 1.205 20 residues pruned to eliminate duplicates Z: 19 19.048 1.907 0.615 0.798 0.833 0.611 CB 1.348 19 residues pruned to eliminate duplicates Z: 16 8.798 1.718 0.677 0.748 0.867 0.867 CB 0.729 16 residues pruned to eliminate duplicates Z: 17 21.861 1.860 0.790 0.737 1.000 0.812 N 1.328 18 residues pruned to eliminate duplicates Z: 20 25.040 1.925 0.623 0.864 1.000 0.789 CB 1.349 30 residues pruned to eliminate duplicates Z: 8 7.767 1.776 0.646 0.662 0.714 0.286 CB 1.210 8 residues pruned to eliminate duplicates Z: 6 6.275 1.676 0.940 0.731 0.800 0.400 N 0.877 6 residues pruned to eliminate duplicates Z: 7 10.642 1.957 0.425 0.673 1.000 0.667 CB 1.328 6 residues pruned to eliminate duplicates Z: 10 8.793 1.927 0.300 0.473 0.889 0.444 CA 1.352 10 residues pruned to eliminate duplicates Z: 13 12.007 2.226 0.364 0.379 0.833 0.500 CB 1.558 13 residues pruned to eliminate duplicates Z: 10 11.070 2.279 0.199 0.444 1.000 0.556 CB 1.431 10 residues pruned to eliminate duplicates Z: 13 11.249 2.087 0.421 0.489 0.917 0.333 CB 1.208 13 residues pruned to eliminate duplicates Z: 18 8.640 2.053 0.317 0.361 0.765 0.412 CB 1.177 18 residues pruned to eliminate duplicates Z: 12 12.762 2.205 0.314 0.439 0.909 0.545 CB 1.555 12 residues pruned to eliminate duplicates Z: 13 8.186 2.129 0.181 0.374 0.750 0.417 CB 1.434 13 residues pruned to eliminate duplicates Z: 15 11.944 2.116 0.313 0.410 0.929 0.571 CB 1.359 15 residues pruned to eliminate duplicates Z: 15 12.468 2.072 0.573 0.395 0.857 0.429 CB 1.333 15 residues pruned to eliminate duplicates Z: 27 17.735 2.089 0.317 0.572 0.923 0.615 CB 1.278 28 residues pruned to eliminate duplicates Z: 15 14.538 2.039 0.239 0.785 0.857 0.786 CB 1.396 15 residues pruned to eliminate duplicates Z: 15 18.398 1.992 0.716 0.639 0.857 0.500 CB 1.473 15 residues pruned to eliminate duplicates Z: 17 19.224 2.039 0.591 0.735 0.875 0.750 CB 1.370 17 residues pruned to eliminate duplicates Z: 12 17.430 2.194 0.526 0.868 0.818 0.636 CB 1.402 12 residues pruned to eliminate duplicates Z: 15 12.547 2.024 0.405 0.754 0.857 0.643 CB 1.097 15 residues pruned to eliminate duplicates Z: 15 20.772 2.084 0.695 0.812 0.929 0.786 CB 1.290 15 residues pruned to eliminate duplicates Z: 14 20.164 2.195 0.582 0.781 0.923 0.692 CB 1.362 14 residues pruned to eliminate duplicates Z: 13 18.199 2.110 0.698 0.746 0.833 0.750 CB 1.413 13 residues pruned to eliminate duplicates Z: 15 24.164 2.119 0.816 0.793 1.000 0.857 CB 1.298 15 residues pruned to eliminate duplicates Z: 16 19.136 2.011 1.031 0.753 0.867 0.733 CB 1.114 16 residues pruned to eliminate duplicates Z: 14 21.927 2.080 0.888 0.763 0.923 0.692 CB 1.328 14 residues pruned to eliminate duplicates Z: 13 21.584 2.171 0.759 0.897 0.917 0.917 CB 1.274 13 residues pruned to eliminate duplicates Z: 15 19.928 1.959 0.993 0.812 0.857 0.857 CB 1.213 15 residues pruned to eliminate duplicates Z: 7 14.951 2.165 0.877 0.828 1.000 0.333 CB 1.131 7 residues pruned to eliminate duplicates Z: 9 19.386 1.843 1.123 0.902 1.000 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 11 10.618 1.925 0.954 0.505 0.900 0.700 CB 0.987 11 residues pruned to eliminate duplicates Z: 8 11.259 1.969 0.928 0.732 0.857 0.429 CB 1.062 8 residues pruned to eliminate duplicates Z: 8 21.111 1.950 1.043 0.865 1.000 0.714 CB 1.468 8 residues pruned to eliminate duplicates Z: 8 12.548 1.682 0.975 0.738 0.857 0.714 CB 1.345 8 residues pruned to eliminate duplicates Z: 8 20.845 1.948 1.180 0.881 1.000 0.714 CB 1.343 8 residues pruned to eliminate duplicates Z: 13 5.284 1.832 0.556 0.581 0.667 0.417 CB 0.742 13 residues pruned to eliminate duplicates Z: 17 7.161 1.750 0.258 0.532 0.750 0.438 CB 1.050 14 residues pruned to eliminate duplicates Z: 13 16.628 2.025 0.477 0.886 1.000 1.000 CB 1.157 13 residues pruned to eliminate duplicates Z: 13 8.394 1.906 0.466 0.416 0.750 0.583 CB 1.261 14 residues pruned to eliminate duplicates Z: 13 11.846 1.832 0.837 0.867 0.917 0.833 CB 0.811 13 residues pruned to eliminate duplicates Z: 14 14.967 1.816 0.792 0.788 0.923 0.846 CB 1.072 14 residues pruned to eliminate duplicates Z: 12 21.020 2.070 0.793 0.865 1.000 0.727 CB 1.251 12 residues pruned to eliminate duplicates Z: 13 19.905 1.988 0.847 0.846 0.917 0.750 CB 1.268 13 residues pruned to eliminate duplicates Z: 16 13.360 1.856 0.466 0.705 0.867 0.600 CB 1.214 16 residues pruned to eliminate duplicates Z: 14 21.236 2.026 0.669 0.886 1.000 0.846 CB 1.257 14 residues pruned to eliminate duplicates Z: 11 19.736 2.015 0.771 0.817 1.000 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 14 18.433 2.011 0.829 0.811 1.000 1.000 CB 1.060 14 residues pruned to eliminate duplicates Z: 12 9.851 1.853 0.620 0.656 0.818 0.636 CB 1.046 12 residues pruned to eliminate duplicates Z: 17 7.534 1.760 0.400 0.504 0.812 0.500 CB 0.937 10 residues pruned to eliminate duplicates Z: 12 14.161 1.675 0.828 0.810 1.000 0.727 CB 1.065 15 residues pruned to eliminate duplicates Z: 6 3.688 1.211 0.891 0.524 0.800 0.400 N 0.879 6 residues pruned to eliminate duplicates Z: 14 9.686 1.863 0.605 0.311 0.846 0.462 CB 1.309 14 residues pruned to eliminate duplicates Z: 12 7.555 1.930 0.407 0.329 0.818 0.545 N 1.237 15 residues pruned to eliminate duplicates Z: 9 6.254 1.606 0.662 0.465 0.875 0.625 CB 0.981 9 residues pruned to eliminate duplicates Z: 10 6.068 1.852 0.640 0.333 0.667 0.444 N 1.200 10 residues pruned to eliminate duplicates Z: 16 12.352 1.957 0.354 0.481 0.867 0.667 N 1.416 16 residues pruned to eliminate duplicates Z: 16 14.771 2.021 0.492 0.533 0.867 0.667 CB 1.413 16 residues pruned to eliminate duplicates Z: 19 19.951 1.991 0.401 0.715 0.944 0.944 CB 1.469 19 residues pruned to eliminate duplicates Z: 14 15.544 1.848 0.306 0.870 1.000 0.846 CB 1.304 14 residues pruned to eliminate duplicates Z: 18 10.671 1.992 0.508 0.358 0.706 0.588 CB 1.422 18 residues pruned to eliminate duplicates Z: 19 14.666 1.788 0.563 0.559 0.944 0.556 N 1.236 19 residues pruned to eliminate duplicates Z: 16 13.786 2.114 0.442 0.474 0.800 0.733 CB 1.497 16 residues pruned to eliminate duplicates Z: 22 20.063 1.978 0.509 0.659 0.905 0.619 CB 1.398 21 residues pruned to eliminate duplicates Z: 14 20.112 1.836 0.624 0.880 1.000 0.846 CB 1.356 14 residues pruned to eliminate duplicates Z: 16 19.248 1.821 0.627 0.846 1.000 0.867 CB 1.246 13 residues pruned to eliminate duplicates Z: 13 22.054 1.904 0.740 0.864 1.000 0.750 CB 1.409 13 residues pruned to eliminate duplicates Z: 21 23.826 1.960 0.636 0.681 0.950 0.750 CB 1.481 22 residues pruned to eliminate duplicates Z: 16 21.534 1.821 0.743 0.860 1.000 0.800 CB 1.288 15 residues pruned to eliminate duplicates Z: 13 22.003 1.919 0.614 0.909 1.000 0.917 CB 1.456 13 residues pruned to eliminate duplicates Z: 23 16.039 1.853 0.428 0.568 0.864 0.591 CB 1.400 23 residues pruned to eliminate duplicates Z: 7 3.803 1.522 0.281 0.763 1.000 0.667 CB 0.630 7 residues pruned to eliminate duplicates Z: 6 4.991 1.608 0.503 0.652 0.800 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 12 7.708 1.708 0.659 0.343 0.818 0.545 O 1.189 11 residues pruned to eliminate duplicates Z: 9 4.195 1.567 0.765 0.407 0.625 0.375 O 0.946 9 residues pruned to eliminate duplicates Z: 12 10.485 1.764 0.657 0.478 0.818 0.545 CB 1.352 25 residues pruned to eliminate duplicates Z: 8 15.749 1.542 1.211 0.861 1.000 1.000 O 1.283 11 residues pruned to eliminate duplicates Z: 6 5.880 1.601 0.730 0.568 0.800 0.200 O 1.111 6 residues pruned to eliminate duplicates Z: 28 11.516 1.755 0.630 0.266 0.852 0.444 CB 1.188 27 residues pruned to eliminate duplicates Z: 6 5.226 1.783 0.871 0.438 0.800 0.600 N 0.933 Z: 13 16.834 1.862 0.797 0.850 0.917 0.667 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 16.900 1.959 0.648 0.891 1.000 0.818 CB 1.134 17 residues pruned to eliminate duplicates Z: 12 14.141 1.879 0.598 0.806 1.000 0.727 CB 1.087 12 residues pruned to eliminate duplicates Z: 9 9.636 2.019 0.730 0.860 1.000 0.875 CB 0.717 9 residues pruned to eliminate duplicates Z: 13 13.393 1.936 0.395 0.695 1.000 0.667 CB 1.198 13 residues pruned to eliminate duplicates Z: 10 9.818 1.879 0.520 0.649 0.889 0.556 CB 1.122 10 residues pruned to eliminate duplicates Z: 14 13.294 2.005 0.447 0.693 0.923 0.615 CB 1.154 14 residues pruned to eliminate duplicates Z: 12 7.093 1.843 0.397 0.456 0.909 0.455 CB 0.956 10 residues pruned to eliminate duplicates Z: 11 14.054 1.809 0.530 0.709 1.000 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 19 10.519 1.952 0.588 0.368 0.833 0.556 CB 1.105 19 residues pruned to eliminate duplicates Z: 9 19.239 1.907 0.719 0.839 1.000 1.000 N 1.550 21 residues pruned to eliminate duplicates Z: 10 11.031 1.740 0.684 0.801 1.000 0.778 CB 0.965 10 residues pruned to eliminate duplicates Z: 29 17.359 1.998 0.458 0.545 0.964 0.393 CB 1.117 22 residues pruned to eliminate duplicates Z: 6 18.655 2.212 0.737 0.760 1.000 0.400 CB 1.723 6 residues pruned to eliminate duplicates Z: 29 17.926 2.006 0.672 0.555 0.893 0.464 CB 1.072 29 residues pruned to eliminate duplicates Z: 8 16.745 1.962 0.853 0.704 0.857 0.571 CB 1.687 8 residues pruned to eliminate duplicates Z: 15 10.222 1.975 0.729 0.504 0.857 0.429 CB 0.930 15 residues pruned to eliminate duplicates Z: 27 13.184 1.807 0.697 0.414 0.846 0.385 CB 1.090 27 residues pruned to eliminate duplicates Z: 6 3.122 1.560 0.211 0.402 0.800 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 10 5.688 1.626 0.504 0.322 0.889 0.111 CB 1.061 14 residues pruned to eliminate duplicates Z: 8 5.188 1.461 0.305 0.568 0.857 0.714 N 1.124 8 residues pruned to eliminate duplicates Z: 9 6.358 1.848 0.509 0.386 0.625 0.500 CB 1.456 9 residues pruned to eliminate duplicates Z: 9 8.933 1.841 0.531 0.356 1.000 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 7 5.363 1.900 0.497 0.264 1.000 0.500 CB 1.008 7 residues pruned to eliminate duplicates Z: 11 8.592 1.788 0.469 0.333 1.000 0.600 CB 1.242 13 residues pruned to eliminate duplicates Z: 12 12.112 1.706 0.446 0.717 0.909 0.818 N 1.337 12 residues pruned to eliminate duplicates Z: 18 16.716 1.935 0.602 0.600 0.941 0.824 CB 1.263 18 residues pruned to eliminate duplicates Z: 10 12.063 1.686 0.457 0.823 0.889 0.889 N 1.392 10 residues pruned to eliminate duplicates Z: 10 13.970 1.717 0.779 0.810 0.889 0.778 N 1.309 10 residues pruned to eliminate duplicates Z: 9 15.161 1.633 0.950 0.881 1.000 1.000 N 1.219 9 residues pruned to eliminate duplicates Z: 11 10.772 1.809 0.677 0.616 0.800 0.800 CB 1.258 11 residues pruned to eliminate duplicates Z: 18 14.138 1.889 0.637 0.529 0.882 0.529 CB 1.221 18 residues pruned to eliminate duplicates Z: 18 17.675 1.952 0.728 0.547 0.941 0.765 CB 1.289 18 residues pruned to eliminate duplicates Z: 8 12.618 1.903 0.725 0.732 0.857 0.571 CB 1.376 8 residues pruned to eliminate duplicates Z: 20 15.390 1.797 0.774 0.542 0.947 0.632 CB 1.121 20 residues pruned to eliminate duplicates Z: 6 3.161 1.330 0.252 0.329 1.000 0.400 CA 1.024 6 residues pruned to eliminate duplicates Z: 18 15.639 1.943 0.813 0.554 0.882 0.529 CB 1.158 18 residues pruned to eliminate duplicates Z: 18 18.055 1.950 0.755 0.566 0.941 0.765 CB 1.276 18 residues pruned to eliminate duplicates Z: 7 4.485 1.675 0.760 0.203 1.000 0.333 CB 0.884 7 residues pruned to eliminate duplicates Z: 8 11.361 1.967 1.005 0.578 1.000 0.714 CB 1.009 8 residues pruned to eliminate duplicates Z: 24 15.132 1.911 0.632 0.541 0.913 0.565 CB 1.065 33 residues pruned to eliminate duplicates Z: 8 6.784 1.914 0.039 0.701 1.000 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 37 17.258 1.879 0.483 0.476 0.889 0.500 CB 1.190 60 residues pruned to eliminate duplicates Z: 8 11.530 1.807 0.912 0.772 0.857 0.714 CB 1.156 8 residues pruned to eliminate duplicates Z: 25 15.219 1.906 0.528 0.536 0.917 0.500 CB 1.124 25 residues pruned to eliminate duplicates Z: 12 8.360 1.833 0.323 0.501 1.000 0.545 CB 1.038 12 residues pruned to eliminate duplicates Z: 22 22.409 1.954 0.652 0.636 0.952 0.762 CB 1.400 18 residues pruned to eliminate duplicates Z: 12 20.409 2.015 0.554 0.886 1.000 0.909 CB 1.417 12 residues pruned to eliminate duplicates Z: 21 21.241 1.968 0.433 0.689 1.000 0.600 CB 1.417 21 residues pruned to eliminate duplicates Z: 19 15.393 1.896 0.357 0.721 0.889 0.833 CB 1.299 19 residues pruned to eliminate duplicates Z: 45 18.893 1.896 0.550 0.573 0.886 0.614 CB 1.019 45 residues pruned to eliminate duplicates Z: 38 19.902 1.907 0.534 0.602 0.892 0.568 CB 1.138 38 residues pruned to eliminate duplicates Z: 27 16.298 1.906 0.543 0.533 0.885 0.654 CB 1.189 27 residues pruned to eliminate duplicates Z: 25 17.423 1.931 0.463 0.638 0.958 0.583 CB 1.155 25 residues pruned to eliminate duplicates Z: 19 16.809 1.920 0.593 0.740 0.944 0.611 CB 1.106 19 residues pruned to eliminate duplicates Z: 27 16.828 1.927 0.502 0.589 0.923 0.615 CB 1.134 27 residues pruned to eliminate duplicates Z: 27 17.612 1.921 0.380 0.581 0.962 0.615 CB 1.253 22 residues pruned to eliminate duplicates 6 1.619 1.536 -0.080 0.388 1.000 0.000 CB 0.577 ? Z: 10 11.361 1.569 0.801 0.658 0.889 0.333 O 1.301 10 residues pruned to eliminate duplicates Z: 7 4.323 1.433 0.778 0.571 0.667 0.167 O 0.970 7 residues pruned to eliminate duplicates Z: 6 2.970 1.572 0.403 0.450 0.600 0.200 O 1.056 6 residues pruned to eliminate duplicates Z: 14 10.461 1.617 0.721 0.519 0.846 0.538 CB 1.209 8 residues pruned to eliminate duplicates Z: 12 13.718 1.633 0.568 0.854 1.000 0.727 CB 1.194 18 residues pruned to eliminate duplicates Z: 10 12.849 1.676 0.398 0.844 1.000 0.889 CA 1.360 10 residues pruned to eliminate duplicates Z: 13 12.429 1.733 0.504 0.556 0.917 0.500 CB 1.422 10 residues pruned to eliminate duplicates Z: 11 11.703 1.646 0.507 0.757 0.900 0.700 CB 1.319 11 residues pruned to eliminate duplicates Z: 14 9.785 1.606 0.561 0.576 0.769 0.538 N 1.308 14 residues pruned to eliminate duplicates Z: 25 11.395 1.956 0.360 0.454 0.875 0.458 CB 1.047 44 residues pruned to eliminate duplicates Z: 7 4.342 1.877 0.479 0.421 0.833 0.333 CB 0.832 7 residues pruned to eliminate duplicates Z: 12 7.349 2.158 0.087 0.322 0.909 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 17 7.024 1.998 0.229 0.290 0.812 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 6 4.179 1.549 0.487 0.409 0.800 0.200 N 1.116 9 residues pruned to eliminate duplicates Z: 14 20.343 1.905 0.540 0.845 1.000 0.923 CB 1.430 14 residues pruned to eliminate duplicates Z: 24 12.408 1.927 0.297 0.494 0.870 0.565 CB 1.197 21 residues pruned to eliminate duplicates Z: 12 15.028 1.962 0.319 0.856 0.909 0.818 N 1.419 12 residues pruned to eliminate duplicates Z: 14 13.445 1.978 0.406 0.694 0.923 0.846 CB 1.217 14 residues pruned to eliminate duplicates Z: 18 15.349 1.924 0.424 0.632 0.882 0.706 CB 1.360 18 residues pruned to eliminate duplicates Z: 15 17.523 1.980 0.575 0.675 0.929 0.643 CB 1.376 15 residues pruned to eliminate duplicates Z: 19 17.170 1.918 0.536 0.574 0.944 0.611 CB 1.355 19 residues pruned to eliminate duplicates Z: 18 15.928 2.034 0.413 0.653 0.882 0.588 CB 1.320 18 residues pruned to eliminate duplicates Z: 19 17.696 1.939 0.501 0.610 0.944 0.667 CB 1.368 19 residues pruned to eliminate duplicates Z: 18 19.510 1.957 0.494 0.683 0.941 0.765 CB 1.455 18 residues pruned to eliminate duplicates Z: 33 17.203 1.941 0.399 0.503 0.906 0.656 CB 1.232 37 residues pruned to eliminate duplicates Z: 13 25.943 2.073 0.694 0.897 1.000 1.000 N 1.526 13 residues pruned to eliminate duplicates Z: 13 24.999 2.073 0.593 0.886 1.000 1.000 N 1.576 13 residues pruned to eliminate duplicates Z: 15 22.670 1.906 0.640 0.840 1.000 0.857 CB 1.446 15 residues pruned to eliminate duplicates Z: 16 20.377 2.007 0.419 0.654 1.000 0.667 CB 1.601 13 residues pruned to eliminate duplicates Z: 7 5.213 1.627 0.353 0.420 1.000 0.167 CA 1.051 7 residues pruned to eliminate duplicates Z: 23 17.153 1.870 0.531 0.568 0.909 0.682 CB 1.316 23 residues pruned to eliminate duplicates Z: 19 18.054 1.880 0.585 0.549 0.889 0.556 CB 1.531 18 residues pruned to eliminate duplicates Z: 17 19.020 1.755 0.559 0.776 1.000 0.812 CB 1.362 14 residues pruned to eliminate duplicates Z: 12 14.533 1.780 0.423 0.679 1.000 0.818 CB 1.466 12 residues pruned to eliminate duplicates Z: 19 15.237 1.895 0.518 0.579 0.778 0.556 CB 1.488 19 residues pruned to eliminate duplicates Z: 12 16.115 1.974 0.354 0.745 0.909 0.818 CB 1.606 12 residues pruned to eliminate duplicates Z: 21 15.442 1.931 0.313 0.527 0.900 0.550 CB 1.474 21 residues pruned to eliminate duplicates Z: 12 13.186 1.839 0.167 0.913 1.000 1.000 CB 1.310 12 residues pruned to eliminate duplicates Z: 25 17.141 1.827 0.584 0.514 0.875 0.583 CB 1.363 25 residues pruned to eliminate duplicates Z: 16 18.996 2.003 0.752 0.597 0.800 0.533 CB 1.592 19 residues pruned to eliminate duplicates Z: 13 15.250 1.870 0.583 0.850 0.917 0.583 CB 1.202 12 residues pruned to eliminate duplicates Z: 13 19.605 1.859 0.699 0.865 1.000 0.667 CB 1.312 13 residues pruned to eliminate duplicates Z: 14 15.175 1.889 0.418 0.868 1.000 1.000 CB 1.148 13 residues pruned to eliminate duplicates Z: 14 23.166 1.830 0.851 0.874 1.000 0.769 CB 1.381 13 residues pruned to eliminate duplicates Z: 15 17.402 1.784 0.621 0.765 1.000 0.857 CB 1.272 15 residues pruned to eliminate duplicates Z: 15 5.992 1.677 0.310 0.299 0.857 0.357 CB 1.063 15 residues pruned to eliminate duplicates Z: 24 14.113 1.869 0.455 0.384 0.826 0.391 CB 1.481 39 residues pruned to eliminate duplicates Z: 28 17.117 1.910 0.603 0.389 0.852 0.481 CB 1.422 28 residues pruned to eliminate duplicates Z: 14 9.255 1.788 0.627 0.373 0.846 0.462 CB 1.195 4 residues pruned to eliminate duplicates Z: 6 2.309 1.301 0.708 0.140 0.800 0.000 CB 0.908 Z: 8 6.601 1.683 0.616 0.504 1.000 0.714 CB 0.914 14 residues pruned to eliminate duplicates Z: 23 10.947 1.913 0.213 0.420 0.909 0.682 CB 1.203 23 residues pruned to eliminate duplicates Z: 16 12.374 1.929 0.331 0.448 1.000 0.800 CB 1.312 16 residues pruned to eliminate duplicates Z: 20 12.039 1.976 0.381 0.408 0.947 0.684 CB 1.177 20 residues pruned to eliminate duplicates Z: 19 11.053 2.032 0.377 0.438 0.944 0.667 CB 1.051 19 residues pruned to eliminate duplicates Z: 20 11.592 1.862 0.431 0.367 0.947 0.684 CB 1.216 20 residues pruned to eliminate duplicates Z: 26 22.751 2.009 0.584 0.665 0.960 0.720 CB 1.278 26 residues pruned to eliminate duplicates Z: 6 7.769 1.812 0.453 0.494 1.000 1.000 CA 1.328 6 residues pruned to eliminate duplicates Z: 10 12.055 2.143 0.340 0.543 1.000 1.000 CB 1.341 10 residues pruned to eliminate duplicates Z: 25 20.548 2.058 0.369 0.622 0.958 0.750 CB 1.384 25 residues pruned to eliminate duplicates Z: 20 20.044 2.083 0.601 0.552 0.947 0.737 CB 1.383 20 residues pruned to eliminate duplicates Z: 15 20.500 1.918 0.432 0.924 1.000 0.929 CB 1.401 15 residues pruned to eliminate duplicates Z: 24 24.585 2.114 0.539 0.617 1.000 0.739 CB 1.411 26 residues pruned to eliminate duplicates Z: 13 18.245 2.027 0.493 0.902 1.000 0.750 CB 1.241 13 residues pruned to eliminate duplicates Z: 26 22.885 2.035 0.608 0.648 0.960 0.720 CB 1.269 24 residues pruned to eliminate duplicates Z: 13 20.220 2.016 0.957 0.896 1.000 0.833 CB 1.059 13 residues pruned to eliminate duplicates Z: 26 23.649 2.011 0.719 0.629 0.960 0.680 CB 1.262 26 residues pruned to eliminate duplicates Z: 13 21.657 2.052 0.863 0.918 1.000 0.833 CB 1.152 13 residues pruned to eliminate duplicates Z: 7 10.266 1.924 0.812 0.697 1.000 0.500 CB 1.004 7 residues pruned to eliminate duplicates Z: 23 12.996 1.942 0.450 0.385 0.909 0.591 CB 1.223 23 residues pruned to eliminate duplicates Z: 26 25.353 2.046 0.678 0.680 0.960 0.760 CB 1.304 26 residues pruned to eliminate duplicates Z: 7 10.744 1.892 0.762 0.759 1.000 0.833 CB 1.045 7 residues pruned to eliminate duplicates Z: 7 5.837 1.735 0.167 0.446 1.000 0.333 N 1.245 Z: 13 14.845 1.753 0.341 0.886 1.000 0.833 CB 1.315 13 residues pruned to eliminate duplicates Z: 12 17.196 1.936 0.381 0.798 1.000 0.818 CB 1.493 12 residues pruned to eliminate duplicates Z: 9 6.839 1.655 0.300 0.709 0.750 0.750 N 1.239 9 residues pruned to eliminate duplicates Z: 20 18.590 1.845 0.580 0.667 0.947 0.737 CB 1.324 20 residues pruned to eliminate duplicates Z: 23 11.395 1.762 0.281 0.525 0.818 0.591 CB 1.284 23 residues pruned to eliminate duplicates Z: 21 18.278 1.847 0.473 0.703 0.900 0.750 CB 1.388 21 residues pruned to eliminate duplicates Z: 21 18.940 1.847 0.377 0.696 0.950 0.700 CB 1.466 21 residues pruned to eliminate duplicates Z: 13 13.839 1.822 0.279 0.689 1.000 0.667 CB 1.442 13 residues pruned to eliminate duplicates Z: 21 19.761 1.738 0.685 0.693 0.900 0.600 N 1.406 21 residues pruned to eliminate duplicates Z: 20 11.784 1.816 0.419 0.499 0.947 0.632 CB 1.108 20 residues pruned to eliminate duplicates Z: 10 12.756 2.014 0.823 0.487 0.889 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 21 20.578 1.899 0.398 0.706 1.000 0.650 CB 1.437 21 residues pruned to eliminate duplicates Z: 20 15.015 1.791 0.661 0.524 0.895 0.421 CB 1.265 19 residues pruned to eliminate duplicates Z: 6 4.674 1.445 0.698 0.349 0.800 0.600 O 1.254 6 residues pruned to eliminate duplicates Z: 13 9.069 1.838 0.598 0.376 0.750 0.333 CB 1.358 13 residues pruned to eliminate duplicates Z: 13 10.662 1.941 0.364 0.491 0.833 0.417 CB 1.407 13 residues pruned to eliminate duplicates Z: 22 11.634 1.760 0.585 0.471 0.810 0.476 CB 1.158 20 residues pruned to eliminate duplicates Z: 6 2.709 1.352 0.382 0.259 0.800 0.200 N 1.067 6 residues pruned to eliminate duplicates Z: 10 10.675 1.697 0.392 0.566 1.000 0.556 CB 1.414 10 residues pruned to eliminate duplicates 403 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 15 D: 15 E: 20 F: 45 G: 9 H: 19 I: 25 J: 29 K: 13 L: 47 M: 31 N: 26 O: 24 P: 69 CC for partial structure against native data = 27.29 % ------------------------------------------------------------------------------ Global autotracing cycle 11 Phases from autotracing cycle 7 used as input for final density modification = 0.300, Contrast = 0.587, Connect. = 0.659 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.794, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.808, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.820, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.822, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.824, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.823, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.823, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.821, Connect. = 0.750 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.90 - 4.65 - 4.04 - 3.66 - 3.39 - 3.19 - 3.02 - 2.89 - 2.78 - 2.68 0.686 0.735 0.761 0.722 0.722 0.740 0.722 0.675 0.618 0.593 0.792 0.866 0.876 0.843 0.848 0.873 0.862 0.807 0.737 0.695 N 3455 3452 3497 3485 3482 3405 3603 3357 3349 3425 Estimated mean FOM = 0.698 Pseudo-free CC = 71.40 % Best trace (cycle 7 with CC 31.02%) was saved as ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 2.1 - Setup, data input and phasing 49.5 - FFTs and peak-searches 26.7 - Sphere of influence 0.8 - Rest of density modification 0.0 - Alpha-helix search 1244.2 - Tripeptide search 7764.8 - Chain tracing 0.0 - NCS analysis 179.9 - B-value refinement for trace 2.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 04:16:56 Total time: 9270.08 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 155.41 Used memory is bytes: 56590800