null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:49:14 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.ins Phases from ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.phi Native data from ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.hkl Listing output to ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.lst Phases output to ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.phs Poly-Ala trace output to ./2aj7-2.2-parrot-noncs/2aj7-2.2-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 63 Allowed origin shift code: 8 26900 Reflections read from file ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.phi 26900 Reflections read from file ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.hkl 26900 Unique data, highest resolution = 2.240 Angstroms Anisotropic scaling: intensities multiplied by 0.000093h^2 +0.000093k^2 -0.000201l^2 +0.000000kl +0.000000hl +0.000093hk 5 Reflections with d > 2.440 and 0 in range 2.440 > d > 2.240 added Density sharpening factor set to 0.39 Fourier grid = 256 x 256 x 55 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.663 = 0.169, Contrast = 0.095, Connect. = 0.656 for dens.mod. cycle 1 = 0.183, Contrast = 0.240, Connect. = 0.675 for dens.mod. cycle 2 = 0.202, Contrast = 0.398, Connect. = 0.732 for dens.mod. cycle 3 = 0.227, Contrast = 0.494, Connect. = 0.755 for dens.mod. cycle 4 = 0.257, Contrast = 0.557, Connect. = 0.765 for dens.mod. cycle 5 = 0.286, Contrast = 0.593, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.656, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.705, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.739, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2358 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 453 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 20.382 1.991 0.826 0.453 0.933 0.600 O 1.628 B: 25 25.038 2.024 0.870 0.419 0.875 0.375 CA 1.680 16 residues pruned to eliminate duplicates C: 6 10.197 1.556 1.145 0.779 0.800 0.800 CA 1.335 D: 7 11.206 1.743 0.585 0.803 1.000 1.000 CA 1.270 E: 17 11.532 1.991 0.772 0.386 0.750 0.688 CB 1.230 F: 8 13.201 1.787 0.658 0.791 1.000 0.571 CA 1.305 7 residues pruned to eliminate duplicates G: 15 15.964 1.903 0.738 0.561 0.786 0.714 N 1.547 H: 13 7.835 1.887 0.710 0.337 0.917 0.750 CB 0.914 I: 13 13.133 1.884 0.843 0.577 0.833 0.750 CA 1.216 J: 11 11.320 1.916 0.638 0.274 1.000 0.600 CB 1.473 K: 40 23.669 1.861 0.737 0.437 0.872 0.487 CB 1.436 15 residues pruned to eliminate duplicates L: 38 24.407 1.977 0.674 0.408 0.865 0.541 CB 1.544 38 residues pruned to eliminate duplicates M: 28 23.252 1.947 0.658 0.450 0.963 0.630 CB 1.516 11 residues pruned to eliminate duplicates N: 40 26.145 2.034 0.724 0.486 0.872 0.615 CB 1.389 34 residues pruned to eliminate duplicates O: 15 11.779 1.781 0.790 0.415 0.857 0.643 CB 1.259 15 residues pruned to eliminate duplicates P: 17 15.938 1.981 0.914 0.374 0.938 0.750 CB 1.283 6 residues pruned to eliminate duplicates Q: 8 6.113 1.457 0.712 0.638 0.857 0.429 CA 0.950 6 residues pruned to eliminate duplicates R: 14 13.426 1.849 0.549 0.579 0.846 0.769 N 1.424 14 residues pruned to eliminate duplicates 7 1.459 1.607 0.148 0.340 0.667 0.500 CB 0.577 ? S: 28 14.851 1.855 0.618 0.301 0.778 0.370 O 1.528 28 residues pruned to eliminate duplicates T: 15 11.218 1.865 0.536 0.320 0.929 0.643 CB 1.374 U: 6 8.993 1.425 1.011 0.847 1.000 0.600 CA 1.041 V: 9 5.670 1.786 0.164 0.550 0.875 0.625 CB 1.050 W: 31 16.434 1.871 0.707 0.348 0.767 0.500 CB 1.444 29 residues pruned to eliminate duplicates X: 18 8.652 1.713 0.753 0.386 0.706 0.471 CB 1.117 18 residues pruned to eliminate duplicates Y: 9 7.638 1.673 0.555 0.759 1.000 0.750 CB 0.825 Z: 26 15.872 1.680 0.832 0.437 0.880 0.480 CB 1.251 18 residues pruned to eliminate duplicates Z: 26 17.424 1.920 0.736 0.478 0.880 0.680 CB 1.215 Z: 6 8.732 1.803 0.772 0.480 1.000 0.600 CB 1.247 Z: 35 23.121 2.048 0.794 0.322 0.912 0.529 CB 1.440 35 residues pruned to eliminate duplicates Z: 14 16.657 1.970 0.998 0.467 0.846 0.462 CA 1.435 13 residues pruned to eliminate duplicates Z: 21 15.985 1.981 0.415 0.441 0.800 0.400 CA 1.695 21 residues pruned to eliminate duplicates Z: 11 5.588 1.511 0.470 0.349 0.900 0.500 CB 1.040 Z: 14 16.367 1.831 0.864 0.522 0.846 0.615 CB 1.538 14 residues pruned to eliminate duplicates Z: 27 17.419 1.879 0.567 0.417 0.885 0.462 CB 1.431 27 residues pruned to eliminate duplicates Z: 7 4.865 1.513 0.438 0.521 0.833 0.667 N 1.073 Z: 17 10.183 1.900 0.729 0.319 0.688 0.500 CB 1.377 13 residues pruned to eliminate duplicates Z: 15 14.194 1.909 0.635 0.376 0.929 0.500 CB 1.493 15 residues pruned to eliminate duplicates Z: 26 14.114 1.904 0.629 0.420 0.720 0.480 CB 1.374 32 residues pruned to eliminate duplicates Z: 13 18.798 1.902 0.921 0.620 0.917 0.667 CB 1.447 13 residues pruned to eliminate duplicates Z: 23 15.105 1.948 0.628 0.364 0.818 0.591 CB 1.436 23 residues pruned to eliminate duplicates Z: 8 6.995 1.775 0.395 0.380 0.857 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 7 10.105 1.845 0.209 0.887 1.000 1.000 CB 1.333 7 residues pruned to eliminate duplicates Z: 9 2.841 1.780 0.142 0.256 0.625 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 42 21.021 1.999 0.763 0.300 0.829 0.439 CB 1.403 42 residues pruned to eliminate duplicates Z: 6 6.754 1.774 0.993 0.552 0.800 0.600 CB 1.015 Z: 20 9.988 1.751 0.428 0.423 0.842 0.526 CB 1.179 20 residues pruned to eliminate duplicates Z: 19 10.396 1.901 0.542 0.290 0.833 0.556 CB 1.271 9 residues pruned to eliminate duplicates Z: 35 18.701 1.991 0.509 0.301 0.882 0.647 CB 1.510 35 residues pruned to eliminate duplicates Z: 40 15.668 1.822 0.613 0.354 0.872 0.590 CB 1.147 58 residues pruned to eliminate duplicates Z: 7 3.396 1.567 0.250 0.542 0.833 0.500 CB 0.815 Z: 7 5.813 1.463 0.420 0.773 1.000 0.833 CB 0.897 7 residues pruned to eliminate duplicates Z: 9 7.498 1.868 0.752 0.357 1.000 0.750 CB 0.945 9 residues pruned to eliminate duplicates Z: 13 11.186 1.852 0.553 0.474 0.917 0.667 CB 1.257 13 residues pruned to eliminate duplicates Z: 14 9.586 1.709 0.857 0.447 0.923 0.538 CB 0.959 14 residues pruned to eliminate duplicates Z: 7 7.696 1.819 0.153 0.618 1.000 1.000 CB 1.341 7 residues pruned to eliminate duplicates Z: 9 9.166 1.624 0.636 0.504 0.875 0.625 CA 1.387 9 residues pruned to eliminate duplicates Z: 7 2.189 1.799 0.276 0.556 1.000 0.500 CB 0.369 Z: 24 19.574 2.065 0.655 0.303 0.913 0.391 CB 1.629 24 residues pruned to eliminate duplicates Z: 21 17.536 1.999 0.714 0.408 0.800 0.350 CB 1.575 21 residues pruned to eliminate duplicates Z: 6 9.187 2.012 0.737 0.615 0.800 0.800 CA 1.318 Z: 11 8.216 1.773 0.408 0.518 0.900 0.700 CB 1.137 6 residues pruned to eliminate duplicates Z: 7 5.192 1.528 0.694 0.317 0.833 0.500 CB 1.202 Z: 12 11.930 1.968 0.853 0.543 0.818 0.545 CA 1.156 12 residues pruned to eliminate duplicates Z: 8 3.293 1.291 0.334 0.432 0.857 0.571 C 0.905 Z: 17 7.017 1.794 0.468 0.383 0.812 0.438 CB 0.928 Z: 11 8.345 1.798 0.550 0.519 0.900 0.900 CB 1.032 11 residues pruned to eliminate duplicates Z: 23 19.906 2.084 0.703 0.429 0.864 0.727 CB 1.489 23 residues pruned to eliminate duplicates Z: 8 10.454 1.785 0.587 0.784 0.857 0.429 CB 1.267 8 residues pruned to eliminate duplicates Z: 32 29.249 1.943 0.853 0.615 0.935 0.645 CB 1.399 32 residues pruned to eliminate duplicates Z: 6 2.720 1.263 0.108 0.643 1.000 0.600 CA 0.760 Z: 11 8.418 1.894 0.325 0.382 0.900 0.400 CA 1.336 3 residues pruned to eliminate duplicates Z: 29 15.192 1.787 0.634 0.449 0.857 0.643 CB 1.209 27 residues pruned to eliminate duplicates Z: 15 9.086 1.834 0.402 0.419 0.786 0.571 CB 1.308 15 residues pruned to eliminate duplicates Z: 21 8.456 1.788 0.485 0.343 0.800 0.450 CB 1.056 21 residues pruned to eliminate duplicates Z: 18 14.832 1.797 0.675 0.511 0.824 0.647 CB 1.436 18 residues pruned to eliminate duplicates Z: 13 12.259 1.738 0.826 0.450 0.833 0.417 CB 1.409 13 residues pruned to eliminate duplicates Z: 12 7.305 1.679 0.754 0.382 0.636 0.364 CB 1.332 12 residues pruned to eliminate duplicates Z: 16 12.688 1.785 0.883 0.331 0.933 0.467 CB 1.257 12 residues pruned to eliminate duplicates Z: 9 3.427 1.331 0.685 0.206 0.875 0.625 N 0.875 Z: 6 3.623 1.511 0.326 0.540 0.800 0.600 N 0.972 Z: 8 6.639 1.785 0.814 0.538 0.857 0.571 CB 0.871 8 residues pruned to eliminate duplicates Z: 8 5.560 1.611 0.139 0.423 1.000 0.286 CB 1.242 Z: 11 12.794 1.857 0.937 0.482 0.800 0.800 N 1.432 11 residues pruned to eliminate duplicates Z: 35 33.689 1.970 0.848 0.585 1.000 0.735 CB 1.463 35 residues pruned to eliminate duplicates Z: 18 18.604 1.935 0.959 0.428 0.882 0.647 CB 1.454 18 residues pruned to eliminate duplicates Z: 6 4.308 1.571 0.106 0.529 1.000 0.400 CA 1.078 Z: 6 3.824 1.493 1.095 0.521 0.600 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 11 7.643 1.752 0.831 0.423 0.800 0.500 CB 1.020 Z: 21 16.274 1.913 0.635 0.375 0.850 0.500 CB 1.564 21 residues pruned to eliminate duplicates Z: 8 5.657 1.390 0.786 0.792 0.857 0.714 CA 0.778 8 residues pruned to eliminate duplicates Z: 27 12.111 1.733 0.503 0.541 0.846 0.577 CB 1.035 27 residues pruned to eliminate duplicates Z: 10 8.614 1.513 0.446 0.826 0.889 0.778 CA 1.113 10 residues pruned to eliminate duplicates Z: 6 3.522 1.313 0.420 0.292 1.000 0.600 N 1.068 Z: 8 4.568 1.290 0.502 0.586 0.857 0.286 CA 0.957 6 residues pruned to eliminate duplicates 6 1.072 1.453 -0.176 0.308 0.800 0.600 CB 0.620 ? Z: 6 8.134 1.728 0.282 0.733 1.000 1.000 CB 1.333 5 residues pruned to eliminate duplicates Z: 8 2.810 1.547 0.463 0.269 0.571 0.429 CB 1.067 7 1.555 1.388 0.207 0.265 0.667 0.667 CB 0.743 ? Z: 12 7.408 1.723 0.402 0.408 0.818 0.545 CB 1.245 Z: 8 5.510 1.503 0.824 0.460 0.857 0.571 O 0.923 Z: 7 5.501 1.506 0.539 0.406 0.833 0.833 N 1.284 Z: 13 10.279 1.663 0.691 0.556 0.833 0.333 CB 1.199 Z: 6 2.555 1.341 0.380 0.586 0.600 0.600 CB 0.949 Z: 12 6.128 1.817 0.542 0.356 0.818 0.364 CB 0.941 12 residues pruned to eliminate duplicates Z: 7 9.806 1.668 0.608 0.691 0.833 0.500 O 1.503 8 residues pruned to eliminate duplicates Z: 18 13.190 1.874 0.598 0.411 0.941 0.588 CB 1.245 18 residues pruned to eliminate duplicates Z: 8 4.856 1.562 0.488 0.433 0.714 0.714 CB 1.185 Z: 7 6.101 1.768 0.035 0.749 1.000 0.833 CB 1.090 7 residues pruned to eliminate duplicates Z: 23 16.238 1.991 0.601 0.405 0.773 0.364 CB 1.553 23 residues pruned to eliminate duplicates Z: 6 4.269 1.613 0.667 0.514 0.600 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 14 16.952 1.750 1.196 0.621 0.846 0.615 CA 1.289 Z: 13 5.465 1.586 0.741 0.349 0.750 0.583 CB 0.897 12 residues pruned to eliminate duplicates Z: 22 13.247 1.863 0.422 0.495 0.810 0.524 CB 1.355 8 residues pruned to eliminate duplicates Z: 16 17.933 1.940 1.003 0.426 0.867 0.400 CB 1.485 16 residues pruned to eliminate duplicates Z: 8 11.864 1.653 0.645 0.768 1.000 0.857 CA 1.300 8 residues pruned to eliminate duplicates Z: 11 17.961 1.823 1.332 0.646 0.900 0.700 CB 1.295 11 residues pruned to eliminate duplicates Z: 29 23.515 2.067 0.881 0.349 0.964 0.750 CB 1.397 29 residues pruned to eliminate duplicates Z: 6 4.657 1.512 0.260 0.839 1.000 1.000 N 0.816 6 residues pruned to eliminate duplicates Z: 12 9.742 1.922 0.300 0.354 0.909 0.545 CB 1.514 12 residues pruned to eliminate duplicates Z: 13 12.911 1.772 0.625 0.610 0.917 0.417 CB 1.272 10 residues pruned to eliminate duplicates Z: 8 2.466 1.513 0.164 0.284 0.857 0.429 CB 0.787 Z: 16 5.313 1.647 0.439 0.387 0.733 0.333 CB 0.889 Z: 18 17.478 2.001 0.720 0.502 0.941 0.588 CB 1.305 18 residues pruned to eliminate duplicates Z: 12 11.184 1.887 0.244 0.481 0.909 0.455 C 1.611 12 residues pruned to eliminate duplicates Z: 35 15.875 1.835 0.632 0.339 0.853 0.529 CB 1.270 35 residues pruned to eliminate duplicates Z: 16 9.317 1.712 0.558 0.449 0.733 0.467 CB 1.295 10 residues pruned to eliminate duplicates Z: 7 2.350 1.498 0.299 0.249 0.667 0.500 CB 0.988 Z: 50 29.399 2.012 0.750 0.391 0.939 0.429 CB 1.425 50 residues pruned to eliminate duplicates Z: 26 15.565 1.798 0.653 0.469 0.840 0.680 CB 1.286 26 residues pruned to eliminate duplicates Z: 27 11.996 1.923 0.486 0.225 0.846 0.500 CB 1.342 27 residues pruned to eliminate duplicates Z: 12 7.687 1.818 0.799 0.359 0.636 0.455 CB 1.297 12 residues pruned to eliminate duplicates Z: 6 4.209 1.551 0.355 0.602 0.800 0.600 CB 1.017 Z: 7 7.341 1.784 0.841 0.364 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 16 11.637 1.820 0.812 0.371 0.800 0.400 CB 1.308 16 residues pruned to eliminate duplicates Z: 8 7.537 1.885 0.460 0.431 0.857 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 6 2.725 1.547 -0.127 0.439 0.800 0.800 N 1.200 Z: 8 7.004 1.533 0.777 0.384 1.000 0.714 CB 1.099 8 residues pruned to eliminate duplicates Z: 8 11.711 1.840 0.720 0.475 1.000 0.571 CA 1.434 Z: 9 3.103 1.457 0.524 0.235 0.750 0.375 CB 0.897 Z: 18 9.134 1.724 0.711 0.333 0.882 0.529 CB 1.021 18 residues pruned to eliminate duplicates Z: 7 3.973 1.776 0.102 0.591 1.000 0.500 CB 0.760 Z: 14 13.647 1.919 0.880 0.377 0.846 0.538 CA 1.415 24 residues pruned to eliminate duplicates Z: 11 5.783 1.746 0.499 0.350 0.800 0.400 CB 1.028 Z: 11 9.454 1.775 0.501 0.397 0.900 0.400 CA 1.389 11 residues pruned to eliminate duplicates 6 1.966 1.627 0.056 0.493 0.800 0.600 CB 0.644 ? Z: 10 4.062 1.549 0.208 0.394 0.778 0.556 N 1.040 Z: 6 3.010 1.517 0.659 0.491 0.600 0.600 N 0.900 Z: 26 17.765 1.857 0.716 0.394 0.840 0.680 CB 1.484 26 residues pruned to eliminate duplicates Z: 6 7.512 1.604 0.329 0.840 1.000 0.800 CA 1.177 Z: 6 11.840 1.764 0.735 0.830 1.000 0.800 CB 1.301 6 residues pruned to eliminate duplicates Z: 6 7.634 1.662 0.778 0.676 1.000 0.800 CB 0.983 Z: 22 13.420 1.957 0.837 0.346 0.762 0.381 CB 1.264 22 residues pruned to eliminate duplicates Z: 8 3.590 1.682 0.595 0.297 0.571 0.429 N 1.111 6 residues pruned to eliminate duplicates Z: 12 5.611 1.552 0.512 0.348 0.818 0.364 CB 1.039 16 residues pruned to eliminate duplicates Z: 60 33.053 1.948 0.864 0.434 0.932 0.610 CB 1.361 60 residues pruned to eliminate duplicates Z: 9 4.699 1.219 0.529 0.678 0.875 0.500 C 0.865 Z: 7 3.105 1.365 0.369 0.394 0.833 0.500 C 0.910 Z: 10 6.408 1.505 0.495 0.501 0.778 0.556 CA 1.219 10 residues pruned to eliminate duplicates Z: 6 3.037 1.645 0.617 0.300 0.600 0.400 CA 1.064 Z: 9 5.455 1.623 0.650 0.370 0.750 0.625 N 1.103 Z: 6 3.470 1.397 0.618 0.298 0.800 0.400 CB 1.075 Z: 10 7.755 1.565 0.862 0.560 0.778 0.556 N 1.076 10 residues pruned to eliminate duplicates Z: 7 2.688 1.635 0.445 0.352 1.000 0.500 CB 0.545 7 residues pruned to eliminate duplicates Z: 13 20.900 1.899 0.943 0.705 0.917 0.750 CB 1.480 13 residues pruned to eliminate duplicates Z: 18 14.657 1.950 0.903 0.339 0.824 0.529 CB 1.386 18 residues pruned to eliminate duplicates Z: 13 11.566 1.780 0.407 0.449 1.000 0.667 CB 1.404 13 residues pruned to eliminate duplicates Z: 7 3.284 1.531 -0.097 0.437 1.000 0.500 CB 1.035 Z: 6 4.653 1.342 0.973 0.645 0.800 0.400 C 0.858 Z: 6 3.222 1.732 -0.332 0.665 1.000 0.800 CB 1.069 Z: 12 9.495 1.624 0.920 0.450 0.818 0.727 CB 1.181 Z: 6 6.209 1.579 0.850 0.438 1.000 0.800 CB 1.013 Z: 9 6.119 1.550 0.824 0.357 0.750 0.375 CA 1.191 Z: 18 14.241 1.791 0.745 0.534 0.882 0.647 CA 1.211 18 residues pruned to eliminate duplicates Z: 20 14.092 1.825 0.729 0.370 0.947 0.632 CB 1.243 29 residues pruned to eliminate duplicates Z: 6 2.054 1.150 0.683 0.457 0.800 0.600 CA 0.620 Z: 8 2.553 1.559 0.290 0.348 0.857 0.571 CB 0.660 6 1.838 1.151 0.487 0.454 1.000 0.600 N 0.504 ? Z: 7 4.500 1.705 0.416 0.264 0.833 0.500 CA 1.196 8 1.829 1.413 1.018 0.274 0.571 0.286 CB 0.548 ? Z: 7 3.400 1.426 0.448 0.330 0.667 0.333 N 1.214 6 1.364 1.267 0.385 0.387 0.800 0.400 CB 0.490 ? Z: 7 3.838 1.550 0.734 0.326 0.667 0.667 CB 1.059 Z: 17 17.733 1.871 0.889 0.415 0.875 0.625 CB 1.566 17 residues pruned to eliminate duplicates Z: 26 18.116 1.734 0.862 0.479 0.760 0.440 CB 1.509 30 residues pruned to eliminate duplicates Z: 10 4.078 1.489 0.183 0.419 0.889 0.556 CB 0.944 Z: 16 9.422 1.719 0.662 0.447 0.867 0.400 CB 1.037 16 residues pruned to eliminate duplicates Z: 8 12.473 1.758 0.855 0.738 0.857 0.286 CB 1.363 8 residues pruned to eliminate duplicates Z: 11 7.763 1.633 0.559 0.500 0.900 0.600 CA 1.072 11 residues pruned to eliminate duplicates Z: 11 11.486 2.093 0.679 0.309 0.800 0.500 N 1.597 11 residues pruned to eliminate duplicates Z: 9 3.423 1.598 0.011 0.289 0.750 0.500 N 1.265 Z: 10 5.225 1.470 0.438 0.321 0.778 0.778 O 1.290 20 residues pruned to eliminate duplicates Z: 29 24.925 1.886 0.812 0.582 0.964 0.571 CB 1.322 29 residues pruned to eliminate duplicates Z: 9 3.286 1.580 0.995 0.392 0.750 0.500 CB 0.551 6 residues pruned to eliminate duplicates Z: 7 4.051 1.618 0.065 0.380 0.833 0.667 CA 1.308 Z: 6 5.845 1.695 0.805 0.289 1.000 0.400 CB 1.082 Z: 12 7.463 1.871 0.332 0.397 0.909 0.545 CB 1.107 12 residues pruned to eliminate duplicates Z: 7 3.127 1.516 0.176 0.388 0.833 0.667 CB 0.969 Z: 22 13.627 1.735 0.598 0.461 0.905 0.619 CB 1.233 18 residues pruned to eliminate duplicates Z: 15 5.522 1.548 0.675 0.266 0.786 0.500 CB 0.946 Z: 16 8.542 1.845 0.577 0.435 0.600 0.467 CB 1.351 16 residues pruned to eliminate duplicates 274 residues left after pruning, divided into chains as follows: A: 6 B: 23 C: 14 D: 91 E: 10 F: 20 G: 97 H: 13 CC for partial structure against native data = 35.50 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.637, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.739, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.896, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.922, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.945, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.952, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.961, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.963, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.965, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.965, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1862 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 419 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.189 1.826 0.530 0.858 1.000 0.625 CB 1.322 B: 7 14.736 2.115 0.509 0.768 0.833 0.667 CA 1.784 8 residues pruned to eliminate duplicates C: 19 18.797 1.994 0.748 0.313 1.000 0.722 CB 1.564 D: 31 29.564 2.124 0.877 0.452 0.833 0.533 CB 1.706 E: 7 11.804 2.136 0.335 0.771 0.833 0.667 CA 1.595 7 residues pruned to eliminate duplicates F: 82 48.085 2.197 0.765 0.416 0.938 0.568 CB 1.604 8 residues pruned to eliminate duplicates G: 42 28.015 2.183 0.452 0.415 0.927 0.561 CA 1.629 H: 95 49.886 2.184 0.734 0.405 0.926 0.564 CB 1.622 82 residues pruned to eliminate duplicates I: 14 12.115 2.054 0.314 0.448 0.846 0.615 CB 1.551 14 residues pruned to eliminate duplicates J: 8 10.575 1.778 0.871 0.750 0.714 0.429 CA 1.345 K: 20 20.517 2.048 1.004 0.439 0.947 0.737 CB 1.290 L: 14 21.259 2.118 0.807 0.566 0.846 0.615 CB 1.708 14 residues pruned to eliminate duplicates M: 54 33.692 2.277 0.664 0.362 0.849 0.547 CB 1.669 54 residues pruned to eliminate duplicates N: 65 41.132 2.140 0.717 0.472 0.891 0.453 CB 1.617 61 residues pruned to eliminate duplicates O: 102 47.769 2.172 0.705 0.413 0.891 0.574 CB 1.578 102 residues pruned to eliminate duplicates P: 103 47.583 2.177 0.679 0.420 0.882 0.520 CB 1.589 95 residues pruned to eliminate duplicates Q: 32 34.811 2.129 0.893 0.555 0.903 0.677 CB 1.629 32 residues pruned to eliminate duplicates R: 28 31.727 2.253 0.810 0.506 0.852 0.519 CB 1.747 28 residues pruned to eliminate duplicates S: 58 40.646 2.219 0.738 0.461 0.860 0.596 CB 1.690 58 residues pruned to eliminate duplicates T: 41 27.163 2.016 0.789 0.486 0.900 0.525 CB 1.342 41 residues pruned to eliminate duplicates U: 7 14.060 2.026 0.255 0.900 1.000 1.000 CB 1.613 7 residues pruned to eliminate duplicates V: 7 10.723 1.538 1.114 0.829 0.833 0.333 CA 1.216 W: 12 5.661 1.510 0.923 0.310 0.818 0.545 CB 0.887 X: 11 14.490 1.704 0.610 0.819 1.000 0.900 CA 1.266 11 residues pruned to eliminate duplicates Y: 6 10.582 1.702 1.284 0.815 1.000 0.800 CA 0.926 6 residues pruned to eliminate duplicates Z: 103 46.806 2.174 0.702 0.403 0.863 0.549 CB 1.608 103 residues pruned to eliminate duplicates Z: 28 23.155 2.156 0.612 0.452 0.852 0.519 CB 1.582 8 residues pruned to eliminate duplicates Z: 27 19.331 2.033 0.896 0.386 0.846 0.423 CB 1.312 27 residues pruned to eliminate duplicates Z: 6 12.893 2.132 0.334 0.777 1.000 0.400 N 1.587 6 residues pruned to eliminate duplicates Z: 57 32.496 2.220 0.618 0.383 0.839 0.589 CB 1.632 42 residues pruned to eliminate duplicates Z: 8 13.380 2.074 0.528 0.769 1.000 0.714 CB 1.258 8 residues pruned to eliminate duplicates Z: 65 33.323 2.198 0.626 0.347 0.844 0.578 CB 1.632 65 residues pruned to eliminate duplicates Z: 10 16.404 1.943 0.927 0.707 1.000 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 7 6.527 1.603 0.317 0.791 0.833 0.500 N 1.174 7 residues pruned to eliminate duplicates Z: 41 24.485 2.187 0.528 0.383 0.850 0.500 CA 1.545 41 residues pruned to eliminate duplicates Z: 60 31.567 2.176 0.515 0.346 0.898 0.475 CA 1.640 60 residues pruned to eliminate duplicates Z: 18 25.100 2.165 0.819 0.541 1.000 0.588 CB 1.485 20 residues pruned to eliminate duplicates Z: 57 41.741 2.254 0.690 0.425 0.911 0.571 CB 1.737 57 residues pruned to eliminate duplicates Z: 19 24.823 2.169 1.076 0.460 0.889 0.611 CB 1.522 19 residues pruned to eliminate duplicates Z: 25 16.064 2.066 0.555 0.324 0.917 0.708 CA 1.352 25 residues pruned to eliminate duplicates Z: 26 17.716 1.978 0.392 0.411 0.960 0.560 CB 1.472 26 residues pruned to eliminate duplicates Z: 55 30.030 2.184 0.517 0.394 0.889 0.500 CA 1.551 55 residues pruned to eliminate duplicates Z: 57 31.379 2.183 0.695 0.375 0.839 0.518 CA 1.544 57 residues pruned to eliminate duplicates Z: 7 12.758 2.062 0.139 0.841 1.000 0.667 N 1.653 7 residues pruned to eliminate duplicates Z: 7 9.512 1.658 0.516 0.669 1.000 0.500 CA 1.321 7 residues pruned to eliminate duplicates Z: 7 8.241 1.842 0.704 0.664 1.000 0.667 CA 0.921 7 residues pruned to eliminate duplicates Z: 103 50.773 2.167 0.681 0.406 0.912 0.598 CB 1.669 103 residues pruned to eliminate duplicates Z: 6 3.798 1.785 0.216 0.382 0.800 0.600 CB 1.109 Z: 14 20.681 2.114 0.643 0.506 0.923 0.615 CB 1.778 14 residues pruned to eliminate duplicates Z: 49 32.207 2.168 0.686 0.449 0.896 0.500 CB 1.496 49 residues pruned to eliminate duplicates Z: 9 11.774 2.017 0.351 0.817 1.000 1.000 CB 1.160 9 residues pruned to eliminate duplicates Z: 92 51.562 2.186 0.751 0.427 0.956 0.516 CB 1.595 94 residues pruned to eliminate duplicates Z: 27 11.697 1.908 0.514 0.356 0.846 0.462 CB 1.097 Z: 13 18.259 2.065 0.639 0.564 0.917 0.583 CB 1.596 13 residues pruned to eliminate duplicates Z: 29 23.009 2.017 1.027 0.356 0.929 0.357 CB 1.339 26 residues pruned to eliminate duplicates Z: 25 18.622 2.080 0.574 0.404 0.833 0.583 CB 1.541 25 residues pruned to eliminate duplicates Z: 46 23.294 1.942 0.614 0.436 0.844 0.511 CB 1.401 46 residues pruned to eliminate duplicates Z: 19 24.217 2.140 0.981 0.490 0.944 0.556 CB 1.439 19 residues pruned to eliminate duplicates Z: 55 34.273 2.150 0.588 0.440 0.907 0.537 CB 1.602 55 residues pruned to eliminate duplicates Z: 10 3.719 1.836 0.127 0.522 0.778 0.556 CB 0.754 Z: 17 13.214 1.806 0.641 0.470 0.938 0.562 CB 1.226 Z: 40 31.794 2.283 0.609 0.418 0.897 0.487 CB 1.683 40 residues pruned to eliminate duplicates Z: 103 46.435 2.185 0.704 0.389 0.873 0.490 CB 1.593 103 residues pruned to eliminate duplicates Z: 84 43.959 2.191 0.627 0.436 0.904 0.542 CA 1.601 84 residues pruned to eliminate duplicates Z: 6 4.674 1.753 0.234 0.459 1.000 0.600 CB 1.008 Z: 84 44.502 2.216 0.586 0.419 0.928 0.590 CB 1.630 84 residues pruned to eliminate duplicates Z: 17 18.343 1.937 0.656 0.494 0.938 0.562 CB 1.533 17 residues pruned to eliminate duplicates Z: 7 8.501 1.644 0.836 0.816 0.833 0.667 CA 1.049 7 residues pruned to eliminate duplicates Z: 69 36.057 2.220 0.684 0.361 0.838 0.515 CB 1.620 69 residues pruned to eliminate duplicates Z: 27 21.384 2.099 0.536 0.530 0.808 0.577 CA 1.564 27 residues pruned to eliminate duplicates Z: 53 33.956 2.177 0.714 0.405 0.885 0.500 CB 1.576 53 residues pruned to eliminate duplicates Z: 15 12.727 1.851 0.609 0.465 0.857 0.714 CA 1.381 Z: 42 23.969 2.120 0.607 0.409 0.756 0.439 CB 1.599 42 residues pruned to eliminate duplicates Z: 30 20.623 2.089 0.614 0.377 0.862 0.517 CB 1.503 29 residues pruned to eliminate duplicates Z: 42 22.535 2.089 0.750 0.350 0.805 0.488 CB 1.407 42 residues pruned to eliminate duplicates Z: 7 6.623 1.625 0.595 0.703 0.667 0.500 CB 1.300 7 residues pruned to eliminate duplicates Z: 36 20.101 2.078 0.517 0.388 0.857 0.486 CA 1.417 36 residues pruned to eliminate duplicates Z: 29 16.922 1.893 0.550 0.310 0.929 0.607 CB 1.449 24 residues pruned to eliminate duplicates Z: 24 20.144 2.149 0.580 0.336 0.913 0.696 CA 1.620 24 residues pruned to eliminate duplicates Z: 9 5.614 1.720 0.694 0.301 0.750 0.375 CB 1.134 9 residues pruned to eliminate duplicates Z: 6 4.823 1.535 0.252 0.736 0.800 0.800 N 1.135 6 residues pruned to eliminate duplicates Z: 71 43.034 2.229 0.751 0.420 0.871 0.529 CB 1.644 71 residues pruned to eliminate duplicates Z: 15 8.480 2.048 0.345 0.304 0.714 0.429 CA 1.432 15 residues pruned to eliminate duplicates Z: 25 21.167 2.070 0.665 0.473 0.833 0.708 CB 1.547 26 residues pruned to eliminate duplicates Z: 12 14.097 1.894 0.738 0.613 0.909 0.636 N 1.276 12 residues pruned to eliminate duplicates Z: 36 27.128 2.253 0.810 0.329 0.857 0.400 CA 1.583 36 residues pruned to eliminate duplicates Z: 18 23.807 2.189 0.713 0.490 0.941 0.647 CA 1.653 18 residues pruned to eliminate duplicates Z: 8 7.803 1.786 1.325 0.479 1.000 0.571 CB 0.725 8 residues pruned to eliminate duplicates 6 1.943 1.363 0.242 0.512 0.800 0.600 N 0.634 ? Z: 21 17.940 1.835 0.817 0.465 0.900 0.550 CB 1.385 21 residues pruned to eliminate duplicates Z: 10 8.889 1.651 0.550 0.734 0.889 0.556 CA 1.056 10 residues pruned to eliminate duplicates Z: 15 17.160 1.891 1.069 0.494 0.857 0.714 CB 1.375 6 residues pruned to eliminate duplicates Z: 29 29.310 2.137 0.796 0.478 0.929 0.714 CB 1.589 29 residues pruned to eliminate duplicates Z: 77 42.875 2.214 0.749 0.378 0.882 0.539 CB 1.642 77 residues pruned to eliminate duplicates Z: 11 8.617 1.715 0.525 0.517 0.800 0.500 CB 1.281 9 residues pruned to eliminate duplicates Z: 102 47.823 2.171 0.634 0.399 0.921 0.525 CB 1.621 102 residues pruned to eliminate duplicates Z: 15 8.230 1.922 0.664 0.419 0.786 0.571 CB 0.953 15 residues pruned to eliminate duplicates Z: 37 19.840 2.105 0.648 0.314 0.778 0.472 CB 1.505 37 residues pruned to eliminate duplicates Z: 11 14.264 1.971 0.823 0.534 0.800 0.700 CB 1.517 12 residues pruned to eliminate duplicates Z: 20 11.363 2.073 0.559 0.325 0.684 0.421 CB 1.429 20 residues pruned to eliminate duplicates Z: 8 23.913 2.126 1.082 0.855 1.000 0.571 CB 1.507 8 residues pruned to eliminate duplicates Z: 63 39.476 2.154 0.703 0.457 0.903 0.548 CA 1.581 63 residues pruned to eliminate duplicates Z: 11 12.888 1.646 0.751 0.787 0.800 0.600 CA 1.374 11 residues pruned to eliminate duplicates Z: 13 12.006 1.811 0.885 0.485 0.833 0.583 CB 1.236 13 residues pruned to eliminate duplicates Z: 19 21.657 2.214 0.444 0.534 0.944 0.778 CA 1.635 19 residues pruned to eliminate duplicates Z: 73 44.244 2.185 0.687 0.433 0.944 0.500 CB 1.605 73 residues pruned to eliminate duplicates Z: 29 36.034 2.151 0.983 0.578 0.893 0.679 CB 1.658 29 residues pruned to eliminate duplicates Z: 7 9.914 1.973 0.333 0.849 0.833 0.667 CA 1.368 7 residues pruned to eliminate duplicates Z: 7 21.795 2.076 1.022 0.878 1.000 0.500 CA 1.539 7 residues pruned to eliminate duplicates Z: 91 42.001 2.154 0.641 0.403 0.900 0.567 CB 1.541 91 residues pruned to eliminate duplicates Z: 8 2.900 1.789 0.650 0.331 0.714 0.286 CB 0.626 8 residues pruned to eliminate duplicates Z: 12 11.484 1.843 0.669 0.472 0.909 0.727 CB 1.274 12 residues pruned to eliminate duplicates Z: 33 20.538 2.209 0.470 0.337 0.812 0.500 CB 1.644 33 residues pruned to eliminate duplicates Z: 23 13.550 1.900 0.637 0.313 0.864 0.500 CB 1.323 23 residues pruned to eliminate duplicates Z: 15 17.595 2.147 0.905 0.457 0.857 0.429 CB 1.401 15 residues pruned to eliminate duplicates Z: 12 12.556 1.776 0.551 0.559 0.909 0.545 CB 1.428 12 residues pruned to eliminate duplicates Z: 8 12.314 1.799 0.911 0.777 0.857 0.571 CA 1.237 8 residues pruned to eliminate duplicates Z: 18 28.955 2.214 0.914 0.506 0.941 0.588 CB 1.750 18 residues pruned to eliminate duplicates Z: 33 19.321 2.056 0.738 0.330 0.812 0.531 CB 1.417 33 residues pruned to eliminate duplicates Z: 106 46.713 2.179 0.595 0.425 0.876 0.571 CB 1.618 106 residues pruned to eliminate duplicates Z: 7 10.955 1.691 0.695 0.800 1.000 0.500 CA 1.200 7 residues pruned to eliminate duplicates Z: 29 15.320 1.909 0.606 0.428 0.857 0.536 CB 1.187 29 residues pruned to eliminate duplicates Z: 86 42.462 2.195 0.661 0.388 0.882 0.518 CB 1.612 86 residues pruned to eliminate duplicates Z: 79 43.613 2.195 0.729 0.426 0.897 0.551 CB 1.565 79 residues pruned to eliminate duplicates Z: 70 50.607 2.291 0.826 0.438 0.913 0.580 CA 1.700 70 residues pruned to eliminate duplicates Z: 92 46.448 2.184 0.741 0.409 0.879 0.505 CB 1.601 94 residues pruned to eliminate duplicates Z: 18 19.196 1.836 0.814 0.546 0.882 0.824 CB 1.513 18 residues pruned to eliminate duplicates Z: 9 8.071 1.830 0.690 0.395 0.750 0.625 N 1.374 9 residues pruned to eliminate duplicates Z: 8 2.362 1.860 -0.030 0.347 0.429 0.286 O 1.364 Z: 27 24.073 1.977 0.787 0.537 0.885 0.538 CB 1.457 27 residues pruned to eliminate duplicates Z: 98 48.816 2.137 0.824 0.423 0.866 0.526 CB 1.591 98 residues pruned to eliminate duplicates Z: 6 4.866 1.684 0.655 0.544 0.800 0.600 N 0.935 Z: 6 3.328 1.659 0.431 0.570 0.800 0.400 N 0.732 6 residues pruned to eliminate duplicates Z: 55 33.489 2.141 0.753 0.407 0.889 0.481 CA 1.507 55 residues pruned to eliminate duplicates Z: 29 18.915 1.953 0.755 0.336 0.893 0.393 CB 1.396 29 residues pruned to eliminate duplicates Z: 58 29.190 2.099 0.657 0.383 0.842 0.474 CB 1.495 58 residues pruned to eliminate duplicates Z: 8 2.600 1.560 0.166 0.472 0.714 0.714 CB 0.778 Z: 7 2.839 1.920 0.260 0.622 0.500 0.500 CB 0.854 Z: 14 16.999 2.035 0.825 0.459 0.923 0.615 CB 1.435 14 residues pruned to eliminate duplicates Z: 14 15.610 2.096 0.623 0.412 0.846 0.692 CA 1.649 14 residues pruned to eliminate duplicates Z: 7 3.757 1.672 0.991 0.330 0.667 0.667 CB 0.833 Z: 63 42.998 2.214 0.721 0.431 0.903 0.581 CB 1.705 63 residues pruned to eliminate duplicates Z: 18 21.587 2.130 1.064 0.454 0.882 0.412 CB 1.414 18 residues pruned to eliminate duplicates Z: 6 5.270 1.694 0.428 0.442 0.800 0.400 O 1.293 Z: 44 25.857 2.047 0.580 0.472 0.837 0.488 CA 1.498 44 residues pruned to eliminate duplicates Z: 15 7.775 1.716 0.637 0.390 0.714 0.429 CB 1.164 Z: 85 45.156 2.211 0.684 0.405 0.881 0.500 CB 1.660 85 residues pruned to eliminate duplicates Z: 45 28.829 2.230 0.618 0.361 0.841 0.568 CB 1.664 45 residues pruned to eliminate duplicates Z: 13 8.762 1.748 0.403 0.460 0.750 0.667 N 1.434 Z: 16 6.821 1.656 0.565 0.413 0.800 0.400 CB 0.931 Z: 24 9.010 1.920 0.637 0.379 0.739 0.391 CB 0.920 14 residues pruned to eliminate duplicates Z: 10 9.727 1.595 0.849 0.535 0.889 0.444 N 1.195 Z: 71 36.547 2.162 0.708 0.395 0.814 0.486 CB 1.624 71 residues pruned to eliminate duplicates Z: 6 7.321 1.584 0.699 0.749 1.000 0.600 CB 0.974 Z: 33 26.089 2.154 0.671 0.326 0.938 0.500 CB 1.653 33 residues pruned to eliminate duplicates Z: 6 8.017 1.454 0.760 0.658 1.000 0.800 CB 1.210 6 residues pruned to eliminate duplicates Z: 15 13.664 1.869 0.519 0.554 0.857 0.500 CB 1.424 15 residues pruned to eliminate duplicates Z: 46 33.370 2.268 0.782 0.344 0.911 0.600 CB 1.601 46 residues pruned to eliminate duplicates Z: 73 47.229 2.237 0.793 0.411 0.917 0.569 CB 1.661 73 residues pruned to eliminate duplicates Z: 60 34.985 2.150 0.634 0.402 0.915 0.508 CB 1.571 60 residues pruned to eliminate duplicates Z: 78 48.025 2.182 0.781 0.477 0.896 0.571 CB 1.609 78 residues pruned to eliminate duplicates Z: 16 8.875 1.530 0.604 0.376 0.867 0.600 N 1.230 Z: 9 4.684 1.668 0.278 0.428 0.750 0.500 N 1.116 Z: 7 13.503 1.903 0.866 0.733 1.000 0.500 CA 1.259 7 residues pruned to eliminate duplicates Z: 11 4.521 1.680 0.394 0.409 0.800 0.400 CB 0.840 Z: 27 15.162 1.946 0.544 0.340 0.885 0.500 CB 1.332 27 residues pruned to eliminate duplicates Z: 13 14.489 1.964 0.736 0.439 0.917 0.583 CA 1.425 13 residues pruned to eliminate duplicates Z: 56 33.962 2.162 0.643 0.452 0.927 0.545 CB 1.461 56 residues pruned to eliminate duplicates Z: 6 3.793 1.581 1.077 0.329 0.600 0.400 CB 1.038 6 residues pruned to eliminate duplicates Z: 11 15.951 1.734 0.822 0.836 1.000 0.600 CA 1.195 11 residues pruned to eliminate duplicates Z: 20 13.379 1.820 0.610 0.362 0.895 0.474 CB 1.359 20 residues pruned to eliminate duplicates Z: 6 3.440 1.734 0.401 0.526 0.600 0.600 CB 1.029 6 residues pruned to eliminate duplicates Z: 17 8.735 1.896 0.462 0.281 0.812 0.625 CB 1.241 17 residues pruned to eliminate duplicates Z: 19 17.845 2.010 0.650 0.465 0.833 0.556 CB 1.576 19 residues pruned to eliminate duplicates Z: 79 43.252 2.198 0.633 0.439 0.910 0.577 CA 1.596 79 residues pruned to eliminate duplicates Z: 8 5.363 1.603 0.554 0.477 0.714 0.571 CB 1.166 Z: 13 13.689 1.985 0.759 0.431 0.833 0.250 CA 1.459 12 residues pruned to eliminate duplicates Z: 11 7.917 1.992 0.333 0.434 0.800 0.700 CB 1.262 11 residues pruned to eliminate duplicates Z: 21 11.835 2.053 0.668 0.295 0.650 0.500 CB 1.496 21 residues pruned to eliminate duplicates Z: 121 48.461 2.128 0.590 0.433 0.883 0.533 CB 1.587 121 residues pruned to eliminate duplicates Z: 6 5.889 1.264 1.079 0.803 0.800 0.600 CA 0.961 Z: 13 8.388 1.917 0.592 0.341 0.750 0.417 CB 1.259 13 residues pruned to eliminate duplicates Z: 16 10.068 1.937 0.543 0.284 0.933 0.533 CB 1.188 16 residues pruned to eliminate duplicates Z: 12 3.407 1.629 0.299 0.260 0.727 0.364 N 0.877 12 residues pruned to eliminate duplicates Z: 6 3.513 1.408 0.375 0.712 0.800 0.800 CB 0.837 Z: 72 36.973 2.141 0.601 0.417 0.887 0.423 CB 1.573 72 residues pruned to eliminate duplicates Z: 36 31.689 2.191 0.654 0.415 0.943 0.514 CB 1.713 36 residues pruned to eliminate duplicates Z: 14 8.846 2.073 0.343 0.219 0.769 0.385 CA 1.592 14 residues pruned to eliminate duplicates Z: 14 21.332 1.997 0.854 0.604 0.923 0.692 CA 1.568 14 residues pruned to eliminate duplicates Z: 14 5.968 1.849 0.416 0.295 0.769 0.462 CB 1.034 21 residues pruned to eliminate duplicates Z: 10 10.001 1.737 0.625 0.578 0.889 0.556 CB 1.233 Z: 6 4.672 1.459 0.538 0.299 1.000 0.600 CB 1.165 Z: 9 4.300 1.798 0.024 0.512 0.750 0.625 O 1.088 Z: 7 2.693 1.407 1.060 0.330 0.500 0.333 O 0.914 Z: 56 35.571 2.191 0.742 0.445 0.891 0.618 CA 1.492 56 residues pruned to eliminate duplicates Z: 14 10.753 1.934 0.580 0.406 0.846 0.769 CB 1.273 14 residues pruned to eliminate duplicates Z: 52 32.584 2.112 0.622 0.432 0.902 0.608 CB 1.585 52 residues pruned to eliminate duplicates Z: 6 7.352 1.310 0.583 0.852 1.000 0.800 CB 1.172 Z: 81 43.617 2.155 0.699 0.430 0.887 0.600 CB 1.614 81 residues pruned to eliminate duplicates Z: 6 2.205 1.835 -0.102 0.345 0.600 0.600 CA 1.179 6 residues pruned to eliminate duplicates Z: 7 6.433 1.447 0.571 0.709 1.000 1.000 N 0.955 7 residues pruned to eliminate duplicates Z: 31 18.708 2.051 0.428 0.432 0.833 0.533 CB 1.502 31 residues pruned to eliminate duplicates 6 0.952 1.491 -0.022 0.100 0.600 0.600 O 0.811 ? Z: 29 23.973 1.981 0.640 0.482 0.929 0.500 CB 1.529 29 residues pruned to eliminate duplicates Z: 32 21.876 2.018 0.738 0.414 0.806 0.581 CB 1.520 32 residues pruned to eliminate duplicates Z: 6 4.074 1.560 0.205 0.796 1.000 0.800 CB 0.748 7 residues pruned to eliminate duplicates Z: 16 15.675 1.990 0.402 0.453 1.000 0.667 CB 1.523 16 residues pruned to eliminate duplicates Z: 8 13.233 1.786 0.601 0.698 1.000 0.714 CB 1.460 8 residues pruned to eliminate duplicates Z: 19 16.689 1.985 0.825 0.407 0.833 0.500 CA 1.437 26 residues pruned to eliminate duplicates Z: 13 3.977 1.545 0.228 0.441 0.750 0.333 CB 0.857 Z: 10 4.628 1.768 0.230 0.345 0.778 0.667 CB 1.079 Z: 25 12.354 1.845 0.793 0.386 0.833 0.500 CB 1.033 41 residues pruned to eliminate duplicates Z: 27 25.988 2.176 0.740 0.455 0.885 0.654 CB 1.594 27 residues pruned to eliminate duplicates Z: 18 16.018 1.924 0.427 0.542 0.941 0.706 CB 1.443 18 residues pruned to eliminate duplicates Z: 18 20.412 2.142 0.701 0.448 0.941 0.529 CA 1.523 18 residues pruned to eliminate duplicates Z: 8 5.901 1.640 0.635 0.321 0.714 0.571 C 1.419 Z: 22 20.722 2.121 0.729 0.441 0.905 0.619 CB 1.448 22 residues pruned to eliminate duplicates Z: 13 15.743 2.044 0.511 0.636 0.917 0.500 CB 1.413 13 residues pruned to eliminate duplicates Z: 10 7.765 1.846 0.736 0.358 0.889 0.556 CB 1.059 14 residues pruned to eliminate duplicates Z: 70 42.246 2.165 0.728 0.414 0.913 0.565 CB 1.629 70 residues pruned to eliminate duplicates Z: 7 8.192 1.957 0.530 0.426 0.833 0.667 N 1.448 Z: 15 15.866 2.113 0.457 0.512 0.857 0.714 CB 1.588 15 residues pruned to eliminate duplicates Z: 6 2.946 1.414 0.163 0.426 0.800 0.600 O 1.081 Z: 9 10.731 1.916 0.626 0.500 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 6 4.166 1.725 0.516 0.493 0.600 0.400 CB 1.195 Z: 10 9.238 1.956 0.508 0.320 0.778 0.444 CB 1.636 10 residues pruned to eliminate duplicates Z: 27 21.604 2.005 0.851 0.468 0.885 0.577 CB 1.333 27 residues pruned to eliminate duplicates Z: 10 4.383 1.939 0.351 0.388 0.667 0.222 CB 0.942 16 residues pruned to eliminate duplicates Z: 6 8.556 1.674 0.619 0.845 1.000 0.800 N 1.050 Z: 9 4.154 1.605 0.443 0.349 0.625 0.500 C 1.195 Z: 7 5.849 1.739 0.443 0.712 0.833 0.500 CB 0.942 Z: 40 22.252 2.171 0.445 0.377 0.821 0.564 CA 1.578 40 residues pruned to eliminate duplicates Z: 12 12.047 1.867 0.718 0.407 1.000 0.455 CB 1.249 12 residues pruned to eliminate duplicates Z: 22 22.281 2.084 0.655 0.462 0.905 0.667 CA 1.619 22 residues pruned to eliminate duplicates Z: 7 2.379 1.420 0.867 0.378 0.500 0.500 O 0.834 Z: 47 25.520 2.102 0.487 0.396 0.848 0.457 CA 1.585 47 residues pruned to eliminate duplicates Z: 112 45.203 2.141 0.582 0.419 0.892 0.577 CB 1.546 112 residues pruned to eliminate duplicates Z: 8 9.397 1.574 0.665 0.826 1.000 0.714 N 1.022 8 residues pruned to eliminate duplicates Z: 42 16.418 1.780 0.687 0.326 0.902 0.390 CB 1.146 67 residues pruned to eliminate duplicates Z: 28 9.587 1.691 0.506 0.308 0.741 0.407 CB 1.210 36 residues pruned to eliminate duplicates Z: 6 2.439 1.809 -0.197 0.689 1.000 0.600 CB 0.632 Z: 22 17.459 2.036 0.775 0.373 0.810 0.524 CA 1.491 22 residues pruned to eliminate duplicates Z: 7 4.962 1.666 -0.031 0.678 1.000 0.833 CB 1.066 Z: 6 2.370 1.359 0.374 0.391 0.800 0.600 CB 0.796 Z: 6 3.405 1.469 0.454 0.687 1.000 0.800 CB 0.601 6 residues pruned to eliminate duplicates Z: 20 15.188 1.862 0.710 0.399 0.842 0.474 CB 1.446 20 residues pruned to eliminate duplicates Z: 51 33.194 2.154 0.658 0.411 0.920 0.480 CB 1.568 51 residues pruned to eliminate duplicates Z: 18 13.352 1.817 0.822 0.563 0.824 0.471 CB 1.117 Z: 32 21.656 2.052 0.686 0.379 0.871 0.516 CB 1.468 32 residues pruned to eliminate duplicates Z: 10 5.221 1.838 0.385 0.381 1.000 0.778 CB 0.776 Z: 11 14.133 1.787 0.783 0.802 0.800 0.600 CA 1.347 11 residues pruned to eliminate duplicates Z: 6 2.599 1.416 0.592 0.389 0.600 0.400 CB 0.967 Z: 22 23.038 2.367 0.474 0.388 0.952 0.476 CA 1.705 22 residues pruned to eliminate duplicates Z: 17 17.023 1.848 0.835 0.494 0.812 0.625 CA 1.554 24 residues pruned to eliminate duplicates Z: 9 10.117 1.553 0.772 0.677 0.875 0.625 CA 1.262 9 residues pruned to eliminate duplicates Z: 6 4.552 1.725 0.683 0.739 0.600 0.600 CA 0.943 6 residues pruned to eliminate duplicates Z: 17 4.161 1.645 0.135 0.214 0.750 0.250 CB 1.041 11 residues pruned to eliminate duplicates Z: 80 45.003 2.152 0.685 0.433 0.911 0.468 CB 1.642 80 residues pruned to eliminate duplicates Z: 8 17.942 1.981 0.583 0.788 1.000 0.429 N 1.679 8 residues pruned to eliminate duplicates Z: 14 15.821 2.118 0.827 0.398 0.923 0.538 CB 1.368 14 residues pruned to eliminate duplicates Z: 84 48.763 2.234 0.734 0.424 0.904 0.542 CB 1.656 84 residues pruned to eliminate duplicates Z: 27 22.554 1.989 0.815 0.509 0.846 0.462 CA 1.435 27 residues pruned to eliminate duplicates Z: 6 4.859 1.829 0.275 0.312 0.800 0.400 CA 1.434 Z: 7 11.696 1.956 0.924 0.527 0.833 0.833 CA 1.482 Z: 6 4.255 1.264 0.427 0.676 1.000 0.600 CB 0.896 Z: 20 13.539 1.838 0.351 0.437 0.947 0.632 CB 1.409 19 residues pruned to eliminate duplicates Z: 33 23.383 2.073 0.691 0.325 0.875 0.500 CB 1.633 33 residues pruned to eliminate duplicates Z: 10 8.788 1.765 0.396 0.468 0.889 0.667 CB 1.382 10 residues pruned to eliminate duplicates Z: 9 6.938 1.815 0.192 0.550 0.875 0.500 CB 1.235 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 10.951 1.673 1.400 0.478 1.000 0.600 CA 1.247 Z: 6 3.263 1.419 0.721 0.141 1.000 0.200 CA 0.933 6 residues pruned to eliminate duplicates Z: 91 48.281 2.191 0.698 0.427 0.911 0.578 CB 1.620 108 residues pruned to eliminate duplicates Z: 46 28.551 2.203 0.593 0.406 0.889 0.533 CB 1.505 46 residues pruned to eliminate duplicates Z: 120 54.915 2.179 0.752 0.421 0.882 0.613 CB 1.623 141 residues pruned to eliminate duplicates Z: 6 8.879 2.076 0.720 0.366 1.000 0.600 CA 1.285 6 residues pruned to eliminate duplicates Z: 88 42.517 2.189 0.668 0.398 0.862 0.563 CB 1.614 89 residues pruned to eliminate duplicates Z: 6 5.189 1.898 -0.068 0.586 1.000 0.200 CA 1.208 6 residues pruned to eliminate duplicates Z: 58 35.292 2.237 0.569 0.412 0.895 0.702 CB 1.632 59 residues pruned to eliminate duplicates Z: 6 4.127 1.486 0.747 0.304 1.000 0.600 CA 0.884 6 residues pruned to eliminate duplicates Z: 75 39.736 2.183 0.668 0.391 0.838 0.541 CB 1.699 75 residues pruned to eliminate duplicates Z: 34 28.258 2.162 0.783 0.400 0.909 0.576 CB 1.560 34 residues pruned to eliminate duplicates Z: 85 42.659 2.203 0.630 0.406 0.869 0.536 CB 1.647 85 residues pruned to eliminate duplicates Z: 35 23.543 2.149 0.587 0.430 0.853 0.529 CB 1.492 35 residues pruned to eliminate duplicates Z: 90 44.218 2.154 0.701 0.403 0.876 0.494 CB 1.617 90 residues pruned to eliminate duplicates Z: 27 23.447 2.143 0.620 0.486 0.885 0.692 CB 1.518 27 residues pruned to eliminate duplicates Z: 15 10.825 2.003 0.513 0.318 1.000 0.643 CB 1.167 Z: 7 4.112 1.833 0.352 0.311 0.667 0.333 CB 1.252 7 residues pruned to eliminate duplicates Z: 14 10.876 2.104 0.523 0.335 0.923 0.692 CB 1.221 14 residues pruned to eliminate duplicates Z: 8 8.513 1.586 1.056 0.522 0.857 0.571 CA 1.127 10 residues pruned to eliminate duplicates Z: 8 7.450 1.709 0.815 0.440 0.714 0.429 CA 1.352 8 residues pruned to eliminate duplicates Z: 16 11.854 1.978 0.597 0.317 0.933 0.533 CB 1.271 15 residues pruned to eliminate duplicates Z: 6 3.577 1.425 0.126 0.486 1.000 0.600 CA 1.012 6 residues pruned to eliminate duplicates Z: 34 19.550 1.996 0.529 0.420 0.788 0.364 CB 1.537 34 residues pruned to eliminate duplicates Z: 103 50.544 2.190 0.695 0.404 0.922 0.510 CB 1.619 103 residues pruned to eliminate duplicates Z: 43 24.262 2.167 0.552 0.373 0.810 0.452 CB 1.575 43 residues pruned to eliminate duplicates Z: 89 41.458 2.205 0.632 0.403 0.841 0.511 CB 1.619 89 residues pruned to eliminate duplicates Z: 102 47.837 2.182 0.626 0.409 0.921 0.495 CB 1.604 102 residues pruned to eliminate duplicates Z: 30 19.349 1.983 0.525 0.471 0.828 0.448 CB 1.478 30 residues pruned to eliminate duplicates Z: 47 23.453 2.111 0.551 0.323 0.826 0.413 CB 1.554 47 residues pruned to eliminate duplicates Z: 7 4.511 1.424 0.638 0.523 1.000 0.667 CA 0.772 7 residues pruned to eliminate duplicates Z: 44 24.425 2.127 0.633 0.404 0.791 0.465 CB 1.500 44 residues pruned to eliminate duplicates Z: 25 15.115 2.020 0.606 0.400 0.708 0.417 CB 1.492 25 residues pruned to eliminate duplicates Z: 105 47.386 2.140 0.708 0.412 0.885 0.567 CB 1.575 105 residues pruned to eliminate duplicates Z: 43 26.982 2.121 0.732 0.378 0.833 0.476 CA 1.549 43 residues pruned to eliminate duplicates Z: 102 45.456 2.185 0.645 0.390 0.871 0.475 CB 1.622 102 residues pruned to eliminate duplicates Z: 84 43.003 2.243 0.630 0.410 0.855 0.554 CB 1.658 84 residues pruned to eliminate duplicates Z: 102 49.996 2.158 0.717 0.423 0.911 0.495 CB 1.597 103 residues pruned to eliminate duplicates Z: 8 4.864 1.629 0.174 0.442 0.857 0.429 CA 1.191 8 residues pruned to eliminate duplicates Z: 33 22.981 2.156 0.727 0.348 0.812 0.469 CB 1.583 33 residues pruned to eliminate duplicates Z: 36 24.410 2.129 0.747 0.320 0.857 0.543 CB 1.578 36 residues pruned to eliminate duplicates Z: 103 47.084 2.171 0.670 0.408 0.902 0.588 CB 1.571 103 residues pruned to eliminate duplicates Z: 65 33.048 2.178 0.630 0.370 0.828 0.500 CB 1.614 65 residues pruned to eliminate duplicates Z: 103 47.010 2.180 0.657 0.426 0.863 0.569 CB 1.613 103 residues pruned to eliminate duplicates Z: 42 27.939 2.158 0.667 0.370 0.829 0.537 CB 1.681 42 residues pruned to eliminate duplicates Z: 73 43.945 2.244 0.655 0.388 0.917 0.528 CB 1.712 73 residues pruned to eliminate duplicates Z: 43 18.601 2.043 0.557 0.294 0.786 0.405 CB 1.446 43 residues pruned to eliminate duplicates Z: 59 43.195 2.261 0.731 0.445 0.897 0.534 CA 1.711 59 residues pruned to eliminate duplicates Z: 26 18.213 2.190 0.891 0.347 0.720 0.400 CB 1.442 26 residues pruned to eliminate duplicates Z: 90 48.432 2.169 0.700 0.427 0.921 0.494 CB 1.629 90 residues pruned to eliminate duplicates Z: 75 40.451 2.219 0.685 0.352 0.905 0.554 CB 1.630 75 residues pruned to eliminate duplicates Z: 33 17.251 2.082 0.589 0.336 0.781 0.438 CB 1.411 33 residues pruned to eliminate duplicates Z: 44 26.576 2.136 0.754 0.383 0.814 0.395 CB 1.505 44 residues pruned to eliminate duplicates Z: 81 43.822 2.220 0.716 0.400 0.875 0.488 CB 1.634 81 residues pruned to eliminate duplicates Z: 70 40.145 2.214 0.699 0.411 0.870 0.551 CB 1.623 70 residues pruned to eliminate duplicates Z: 76 38.510 2.183 0.673 0.364 0.867 0.467 CB 1.625 76 residues pruned to eliminate duplicates Z: 94 53.449 2.183 0.817 0.404 0.925 0.516 CB 1.670 94 residues pruned to eliminate duplicates Z: 90 45.145 2.203 0.750 0.382 0.899 0.562 CB 1.565 90 residues pruned to eliminate duplicates Z: 76 46.473 2.214 0.776 0.416 0.920 0.533 CB 1.620 76 residues pruned to eliminate duplicates Z: 100 43.043 2.158 0.685 0.362 0.889 0.455 CB 1.552 100 residues pruned to eliminate duplicates Z: 82 46.779 2.218 0.690 0.441 0.901 0.580 CB 1.635 82 residues pruned to eliminate duplicates Z: 82 44.776 2.216 0.751 0.421 0.852 0.506 CB 1.634 82 residues pruned to eliminate duplicates Z: 103 47.884 2.146 0.759 0.404 0.882 0.510 CB 1.575 103 residues pruned to eliminate duplicates Z: 56 41.942 2.198 0.746 0.427 0.945 0.545 CB 1.682 56 residues pruned to eliminate duplicates Z: 74 45.832 2.238 0.629 0.419 0.945 0.425 CB 1.693 74 residues pruned to eliminate duplicates Z: 38 35.778 2.307 0.660 0.445 0.946 0.568 CB 1.719 38 residues pruned to eliminate duplicates Z: 37 35.035 2.337 0.620 0.421 0.944 0.528 CA 1.773 37 residues pruned to eliminate duplicates Z: 59 44.623 2.204 0.694 0.475 0.948 0.552 CB 1.697 59 residues pruned to eliminate duplicates Z: 81 45.128 2.184 0.751 0.414 0.913 0.500 CB 1.582 81 residues pruned to eliminate duplicates Z: 112 51.428 2.164 0.733 0.413 0.910 0.550 CB 1.567 112 residues pruned to eliminate duplicates Z: 108 45.096 2.172 0.689 0.383 0.888 0.533 CB 1.515 108 residues pruned to eliminate duplicates Z: 84 46.361 2.219 0.767 0.428 0.892 0.566 CB 1.568 84 residues pruned to eliminate duplicates Z: 119 46.811 2.136 0.700 0.399 0.907 0.483 CB 1.456 119 residues pruned to eliminate duplicates Z: 38 38.965 2.244 0.786 0.527 0.919 0.541 CB 1.694 38 residues pruned to eliminate duplicates Z: 75 45.429 2.205 0.693 0.434 0.959 0.527 CB 1.580 75 residues pruned to eliminate duplicates Z: 81 41.679 2.181 0.710 0.404 0.863 0.562 CB 1.603 81 residues pruned to eliminate duplicates Z: 90 50.035 2.189 0.769 0.423 0.910 0.539 CB 1.631 90 residues pruned to eliminate duplicates Z: 37 24.402 2.081 0.542 0.443 0.833 0.556 CB 1.613 37 residues pruned to eliminate duplicates Z: 72 45.724 2.215 0.743 0.426 0.915 0.563 CB 1.658 72 residues pruned to eliminate duplicates Z: 43 22.294 2.056 0.478 0.350 0.857 0.405 CB 1.554 43 residues pruned to eliminate duplicates Z: 69 41.847 2.236 0.794 0.361 0.868 0.559 CB 1.694 69 residues pruned to eliminate duplicates Z: 61 37.920 2.180 0.607 0.400 0.917 0.567 CB 1.693 61 residues pruned to eliminate duplicates Z: 36 31.476 2.239 0.685 0.434 0.914 0.514 CA 1.652 36 residues pruned to eliminate duplicates Z: 91 46.241 2.184 0.629 0.413 0.900 0.533 CB 1.666 91 residues pruned to eliminate duplicates Z: 117 53.458 2.178 0.766 0.406 0.897 0.543 CB 1.589 117 residues pruned to eliminate duplicates Z: 72 39.363 2.249 0.660 0.388 0.873 0.479 CB 1.613 72 residues pruned to eliminate duplicates Z: 60 46.044 2.210 0.689 0.481 0.966 0.610 CB 1.695 60 residues pruned to eliminate duplicates Z: 55 37.752 2.187 0.611 0.423 0.926 0.407 CB 1.706 55 residues pruned to eliminate duplicates Z: 56 38.719 2.199 0.680 0.440 0.927 0.473 CB 1.621 56 residues pruned to eliminate duplicates Z: 86 43.132 2.190 0.685 0.391 0.894 0.471 CB 1.591 86 residues pruned to eliminate duplicates Z: 60 43.388 2.203 0.726 0.439 0.949 0.576 CB 1.667 60 residues pruned to eliminate duplicates Z: 95 49.595 2.185 0.690 0.414 0.936 0.596 CB 1.619 95 residues pruned to eliminate duplicates Z: 54 42.335 2.203 0.741 0.456 0.962 0.491 CA 1.648 54 residues pruned to eliminate duplicates Z: 82 42.424 2.180 0.734 0.415 0.852 0.531 CB 1.599 82 residues pruned to eliminate duplicates Z: 78 42.047 2.198 0.706 0.398 0.896 0.545 CB 1.588 78 residues pruned to eliminate duplicates Z: 54 45.575 2.317 0.795 0.425 0.943 0.472 CA 1.725 54 residues pruned to eliminate duplicates Z: 74 45.354 2.225 0.759 0.410 0.918 0.479 CB 1.623 74 residues pruned to eliminate duplicates Z: 55 29.574 2.074 0.605 0.378 0.889 0.463 CB 1.550 55 residues pruned to eliminate duplicates Z: 84 43.826 2.222 0.688 0.411 0.867 0.530 CB 1.622 84 residues pruned to eliminate duplicates Z: 21 21.060 2.070 0.678 0.507 0.850 0.700 CB 1.584 21 residues pruned to eliminate duplicates Z: 36 22.908 2.041 0.543 0.453 0.829 0.486 CB 1.557 36 residues pruned to eliminate duplicates Z: 62 40.121 2.234 0.653 0.423 0.918 0.525 CB 1.642 62 residues pruned to eliminate duplicates Z: 77 46.109 2.210 0.734 0.422 0.908 0.526 CB 1.648 77 residues pruned to eliminate duplicates Z: 45 33.128 2.143 0.585 0.451 0.955 0.568 CB 1.620 45 residues pruned to eliminate duplicates Z: 100 48.823 2.213 0.727 0.398 0.889 0.515 CB 1.609 100 residues pruned to eliminate duplicates Z: 46 41.048 2.226 0.683 0.494 0.978 0.622 CB 1.681 46 residues pruned to eliminate duplicates Z: 21 15.533 1.877 0.578 0.389 0.900 0.500 CB 1.466 21 residues pruned to eliminate duplicates Z: 92 53.908 2.202 0.808 0.452 0.934 0.582 CB 1.596 92 residues pruned to eliminate duplicates Z: 6 4.499 1.692 0.368 0.433 0.800 0.200 CB 1.165 6 residues pruned to eliminate duplicates Z: 11 5.807 1.643 0.474 0.376 0.700 0.200 CB 1.237 11 residues pruned to eliminate duplicates Z: 56 41.248 2.204 0.672 0.446 0.945 0.564 CA 1.688 56 residues pruned to eliminate duplicates Z: 21 15.945 1.886 0.552 0.375 0.900 0.400 CB 1.548 21 residues pruned to eliminate duplicates Z: 62 43.173 2.173 0.787 0.442 0.918 0.557 CB 1.646 62 residues pruned to eliminate duplicates Z: 60 44.719 2.216 0.673 0.496 0.932 0.627 CB 1.692 60 residues pruned to eliminate duplicates Z: 16 18.628 1.989 0.710 0.519 0.933 0.467 CB 1.487 16 residues pruned to eliminate duplicates Z: 33 25.114 1.979 0.646 0.510 0.906 0.531 CB 1.488 33 residues pruned to eliminate duplicates Z: 22 15.711 1.838 0.694 0.402 0.810 0.524 CB 1.508 22 residues pruned to eliminate duplicates Z: 103 51.457 2.179 0.739 0.424 0.902 0.549 CB 1.614 103 residues pruned to eliminate duplicates Z: 21 16.077 2.002 0.581 0.365 0.900 0.700 CB 1.458 21 residues pruned to eliminate duplicates Z: 21 16.626 1.965 0.565 0.367 0.900 0.500 CB 1.549 21 residues pruned to eliminate duplicates Z: 21 17.811 2.012 0.662 0.344 0.950 0.700 CB 1.486 21 residues pruned to eliminate duplicates 7 1.379 1.358 0.402 0.150 0.667 0.333 CB 0.682 ? Z: 8 14.768 1.971 0.678 0.540 1.000 1.000 CB 1.624 8 residues pruned to eliminate duplicates Z: 19 16.467 2.049 0.620 0.356 0.889 0.611 CB 1.537 19 residues pruned to eliminate duplicates Z: 18 23.811 2.140 0.893 0.365 1.000 0.588 CB 1.648 18 residues pruned to eliminate duplicates Z: 7 6.391 1.835 0.644 0.384 0.833 0.500 CA 1.175 7 residues pruned to eliminate duplicates Z: 19 21.238 2.047 0.763 0.375 1.000 0.611 CB 1.586 19 residues pruned to eliminate duplicates Z: 19 17.123 1.966 0.716 0.326 0.889 0.667 CA 1.628 19 residues pruned to eliminate duplicates Z: 21 15.335 1.997 0.609 0.285 0.900 0.500 CB 1.510 19 residues pruned to eliminate duplicates Z: 7 5.060 1.907 0.137 0.423 1.000 0.667 CB 1.033 7 residues pruned to eliminate duplicates Z: 21 15.755 1.970 0.659 0.281 0.950 0.650 CB 1.453 21 residues pruned to eliminate duplicates Z: 20 17.508 2.031 0.662 0.318 0.895 0.632 CB 1.626 20 residues pruned to eliminate duplicates Z: 20 16.316 2.004 0.618 0.343 0.895 0.579 CB 1.531 20 residues pruned to eliminate duplicates Z: 19 17.783 2.071 0.568 0.348 1.000 0.722 CB 1.522 19 residues pruned to eliminate duplicates Z: 19 17.746 2.041 0.644 0.361 0.944 0.611 CA 1.533 19 residues pruned to eliminate duplicates Z: 19 27.383 2.072 0.942 0.600 0.944 0.667 CA 1.544 19 residues pruned to eliminate duplicates Z: 46 30.933 2.040 0.927 0.442 0.778 0.467 CB 1.601 46 residues pruned to eliminate duplicates Z: 21 16.420 2.064 0.649 0.450 0.900 0.400 CA 1.261 21 residues pruned to eliminate duplicates Z: 13 14.797 2.053 0.635 0.523 0.917 0.500 CA 1.357 13 residues pruned to eliminate duplicates Z: 102 45.101 2.155 0.620 0.406 0.891 0.515 CB 1.591 102 residues pruned to eliminate duplicates Z: 20 20.211 2.050 0.649 0.521 0.895 0.474 CA 1.501 20 residues pruned to eliminate duplicates Z: 53 29.320 2.155 0.563 0.424 0.885 0.500 CA 1.477 53 residues pruned to eliminate duplicates Z: 104 49.827 2.177 0.721 0.432 0.874 0.553 CB 1.609 104 residues pruned to eliminate duplicates Z: 40 26.501 2.069 0.657 0.472 0.821 0.590 CA 1.551 40 residues pruned to eliminate duplicates Z: 47 32.833 2.116 0.726 0.440 0.891 0.565 CB 1.582 62 residues pruned to eliminate duplicates Z: 28 19.829 1.966 0.850 0.501 0.815 0.593 CB 1.287 28 residues pruned to eliminate duplicates Z: 64 38.768 2.191 0.709 0.422 0.873 0.556 CA 1.620 64 residues pruned to eliminate duplicates Z: 48 37.384 2.213 0.711 0.474 0.894 0.574 CA 1.655 48 residues pruned to eliminate duplicates Z: 89 44.315 2.183 0.661 0.423 0.875 0.511 CB 1.614 89 residues pruned to eliminate duplicates Z: 11 11.004 1.987 0.954 0.528 0.600 0.300 CB 1.453 11 residues pruned to eliminate duplicates Z: 56 27.639 2.044 0.690 0.403 0.836 0.564 CB 1.429 56 residues pruned to eliminate duplicates Z: 63 37.804 2.127 0.760 0.470 0.823 0.468 CB 1.606 63 residues pruned to eliminate duplicates Z: 78 42.236 2.166 0.731 0.436 0.844 0.519 CB 1.625 78 residues pruned to eliminate duplicates Z: 15 24.144 2.117 0.830 0.540 0.929 0.714 CB 1.725 15 residues pruned to eliminate duplicates Z: 14 19.955 2.049 0.839 0.528 0.846 0.538 CA 1.687 14 residues pruned to eliminate duplicates Z: 78 40.776 2.183 0.770 0.413 0.831 0.494 CB 1.585 78 residues pruned to eliminate duplicates Z: 58 39.811 2.128 0.744 0.490 0.895 0.509 CB 1.604 58 residues pruned to eliminate duplicates Z: 40 28.959 2.061 0.672 0.535 0.872 0.641 CB 1.492 40 residues pruned to eliminate duplicates Z: 13 21.081 2.237 0.774 0.499 0.833 0.583 CB 1.841 13 residues pruned to eliminate duplicates Z: 24 11.948 1.872 0.695 0.388 0.652 0.565 CB 1.356 24 residues pruned to eliminate duplicates Z: 34 24.441 2.037 0.721 0.487 0.848 0.485 CB 1.449 34 residues pruned to eliminate duplicates Z: 48 31.345 2.055 0.805 0.471 0.872 0.468 CB 1.455 48 residues pruned to eliminate duplicates Z: 43 31.052 2.083 0.789 0.474 0.833 0.524 CB 1.584 43 residues pruned to eliminate duplicates Z: 16 13.859 1.986 0.631 0.474 0.733 0.467 CB 1.547 16 residues pruned to eliminate duplicates Z: 30 28.771 2.037 0.809 0.507 0.897 0.655 CB 1.605 30 residues pruned to eliminate duplicates Z: 31 35.862 2.153 1.018 0.514 0.867 0.633 CB 1.714 31 residues pruned to eliminate duplicates Z: 31 31.373 2.165 0.870 0.487 0.833 0.567 CB 1.721 31 residues pruned to eliminate duplicates Z: 15 15.087 2.136 0.843 0.326 0.786 0.571 CB 1.578 15 residues pruned to eliminate duplicates Z: 17 29.742 2.276 1.061 0.520 0.938 0.688 CB 1.657 33 residues pruned to eliminate duplicates Z: 8 8.033 1.792 0.533 0.436 0.857 0.286 CA 1.377 8 residues pruned to eliminate duplicates Z: 19 25.816 2.153 1.077 0.477 0.889 0.500 CB 1.567 19 residues pruned to eliminate duplicates Z: 11 20.155 2.236 1.040 0.461 0.900 0.400 CB 1.615 11 residues pruned to eliminate duplicates Z: 24 23.280 2.155 0.887 0.456 0.870 0.609 CB 1.436 24 residues pruned to eliminate duplicates Z: 18 22.287 2.201 0.649 0.531 0.882 0.647 CB 1.638 18 residues pruned to eliminate duplicates Z: 17 12.006 2.006 0.684 0.370 0.750 0.562 CB 1.361 30 residues pruned to eliminate duplicates Z: 18 16.877 2.024 0.728 0.425 0.824 0.529 CB 1.536 18 residues pruned to eliminate duplicates Z: 16 16.807 2.104 0.613 0.353 0.933 0.400 CA 1.606 16 residues pruned to eliminate duplicates Z: 16 17.523 2.126 0.608 0.328 0.933 0.467 CB 1.713 16 residues pruned to eliminate duplicates Z: 21 12.890 1.975 0.794 0.226 0.850 0.450 CB 1.319 21 residues pruned to eliminate duplicates Z: 32 24.551 2.118 0.659 0.379 0.871 0.484 CA 1.639 32 residues pruned to eliminate duplicates Z: 9 6.214 1.852 0.717 0.123 0.750 0.500 N 1.479 Z: 6 3.330 1.513 0.511 0.438 0.800 0.800 CA 0.868 6 residues pruned to eliminate duplicates Z: 73 35.577 2.174 0.678 0.361 0.861 0.569 CB 1.551 73 residues pruned to eliminate duplicates Z: 89 45.446 2.198 0.646 0.407 0.932 0.591 CB 1.584 89 residues pruned to eliminate duplicates Z: 68 39.395 2.160 0.676 0.430 0.896 0.522 CB 1.596 68 residues pruned to eliminate duplicates Z: 92 38.335 2.134 0.603 0.382 0.879 0.560 CB 1.514 92 residues pruned to eliminate duplicates Z: 71 36.133 2.194 0.550 0.385 0.886 0.586 CA 1.620 71 residues pruned to eliminate duplicates Z: 74 39.821 2.243 0.600 0.420 0.863 0.562 CB 1.636 74 residues pruned to eliminate duplicates Z: 48 33.290 2.218 0.627 0.402 0.894 0.574 CB 1.669 48 residues pruned to eliminate duplicates Z: 50 33.181 2.138 0.657 0.374 0.939 0.633 CB 1.630 50 residues pruned to eliminate duplicates Z: 18 17.484 2.162 0.746 0.354 0.882 0.471 CA 1.490 18 residues pruned to eliminate duplicates Z: 41 28.222 2.261 0.585 0.402 0.825 0.550 CA 1.673 41 residues pruned to eliminate duplicates Z: 25 16.395 2.158 0.498 0.256 0.875 0.583 CB 1.566 25 residues pruned to eliminate duplicates Z: 27 10.535 1.999 0.486 0.241 0.769 0.462 CB 1.219 36 residues pruned to eliminate duplicates Z: 30 18.724 2.134 0.653 0.354 0.759 0.517 CB 1.523 30 residues pruned to eliminate duplicates Z: 58 25.949 2.163 0.507 0.327 0.842 0.509 CB 1.514 58 residues pruned to eliminate duplicates Z: 72 38.003 2.193 0.708 0.373 0.859 0.507 CB 1.606 72 residues pruned to eliminate duplicates Z: 48 32.603 2.239 0.607 0.382 0.872 0.489 CA 1.718 48 residues pruned to eliminate duplicates Z: 91 39.393 2.161 0.587 0.375 0.889 0.522 CB 1.557 91 residues pruned to eliminate duplicates Z: 42 27.790 2.201 0.692 0.339 0.902 0.415 CA 1.540 42 residues pruned to eliminate duplicates Z: 69 36.881 2.188 0.641 0.378 0.853 0.471 CA 1.663 69 residues pruned to eliminate duplicates Z: 91 50.992 2.184 0.815 0.456 0.889 0.567 CB 1.596 91 residues pruned to eliminate duplicates Z: 89 46.842 2.184 0.678 0.426 0.909 0.500 CB 1.619 89 residues pruned to eliminate duplicates Z: 43 26.504 2.202 0.560 0.392 0.833 0.452 CA 1.602 43 residues pruned to eliminate duplicates Z: 65 32.221 2.125 0.581 0.370 0.875 0.484 CB 1.574 65 residues pruned to eliminate duplicates Z: 78 48.018 2.189 0.785 0.424 0.922 0.532 CB 1.643 78 residues pruned to eliminate duplicates Z: 59 40.157 2.165 0.741 0.452 0.879 0.483 CA 1.670 59 residues pruned to eliminate duplicates Z: 42 28.237 2.232 0.561 0.378 0.902 0.439 CA 1.597 42 residues pruned to eliminate duplicates Z: 50 23.863 2.109 0.508 0.397 0.816 0.469 CA 1.464 50 residues pruned to eliminate duplicates Z: 87 43.311 2.210 0.709 0.389 0.884 0.500 CA 1.575 87 residues pruned to eliminate duplicates Z: 26 23.946 2.204 0.682 0.338 0.920 0.440 CA 1.676 26 residues pruned to eliminate duplicates Z: 54 32.681 2.215 0.703 0.380 0.887 0.509 CA 1.524 54 residues pruned to eliminate duplicates Z: 41 30.098 2.219 0.577 0.440 0.900 0.550 CA 1.606 41 residues pruned to eliminate duplicates Z: 92 44.239 2.186 0.656 0.430 0.835 0.516 CB 1.650 92 residues pruned to eliminate duplicates Z: 48 29.793 2.129 0.613 0.420 0.851 0.532 CA 1.617 48 residues pruned to eliminate duplicates Z: 90 44.359 2.145 0.662 0.419 0.876 0.551 CA 1.637 90 residues pruned to eliminate duplicates Z: 28 24.021 2.258 0.810 0.359 0.815 0.444 CA 1.616 28 residues pruned to eliminate duplicates Z: 67 30.059 2.165 0.571 0.359 0.803 0.379 CB 1.576 67 residues pruned to eliminate duplicates Z: 30 24.274 2.163 0.574 0.456 0.931 0.517 CB 1.488 30 residues pruned to eliminate duplicates Z: 66 38.970 2.146 0.651 0.417 0.938 0.554 CA 1.586 66 residues pruned to eliminate duplicates Z: 42 25.588 2.254 0.689 0.329 0.805 0.341 CA 1.574 42 residues pruned to eliminate duplicates Z: 33 22.681 2.205 0.489 0.338 0.906 0.531 CA 1.608 33 residues pruned to eliminate duplicates Z: 31 25.279 2.074 0.580 0.451 1.000 0.500 CB 1.480 31 residues pruned to eliminate duplicates Z: 19 22.760 2.133 0.881 0.459 1.000 0.556 CB 1.395 19 residues pruned to eliminate duplicates Z: 18 18.404 2.178 0.752 0.474 0.824 0.529 CB 1.458 18 residues pruned to eliminate duplicates Z: 29 15.160 1.995 0.721 0.393 0.750 0.500 CB 1.246 29 residues pruned to eliminate duplicates Z: 30 19.185 1.987 0.778 0.463 0.897 0.517 CB 1.168 30 residues pruned to eliminate duplicates Z: 18 21.950 2.172 0.770 0.491 0.941 0.588 CB 1.485 18 residues pruned to eliminate duplicates Z: 18 21.332 2.156 1.055 0.479 0.824 0.588 CB 1.448 18 residues pruned to eliminate duplicates Z: 21 24.313 2.087 1.173 0.455 0.950 0.550 CB 1.321 21 residues pruned to eliminate duplicates Z: 19 19.660 2.098 0.919 0.454 0.889 0.667 CB 1.357 19 residues pruned to eliminate duplicates Z: 17 27.762 2.231 0.991 0.516 1.000 0.750 CB 1.538 17 residues pruned to eliminate duplicates Z: 18 23.358 2.162 0.965 0.488 0.882 0.529 CB 1.530 18 residues pruned to eliminate duplicates Z: 20 23.331 2.102 0.968 0.449 0.947 0.579 CB 1.439 20 residues pruned to eliminate duplicates 280 residues left after pruning, divided into chains as follows: A: 14 B: 147 C: 119 CC for partial structure against native data = 39.98 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.668, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.766, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.928, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.953, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.971, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.977, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.982, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.983, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.983, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.983, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1826 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 405 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.684 1.893 0.392 0.831 1.000 0.571 N 1.474 B: 8 11.782 2.048 0.326 0.843 0.714 0.714 CB 1.709 9 residues pruned to eliminate duplicates C: 103 50.979 2.177 0.752 0.431 0.882 0.520 CB 1.611 7 residues pruned to eliminate duplicates D: 63 44.663 2.223 0.748 0.440 0.935 0.629 CA 1.660 E: 81 44.921 2.196 0.722 0.421 0.863 0.538 CB 1.672 63 residues pruned to eliminate duplicates F: 58 40.598 2.127 0.756 0.480 0.895 0.561 CB 1.641 58 residues pruned to eliminate duplicates G: 9 9.152 1.903 0.375 0.702 0.875 0.500 CB 1.175 9 residues pruned to eliminate duplicates H: 63 39.099 2.107 0.768 0.468 0.887 0.516 CB 1.554 41 residues pruned to eliminate duplicates I: 7 4.505 1.780 0.970 0.248 0.500 0.500 N 1.403 J: 40 32.077 2.093 0.725 0.471 0.897 0.564 CB 1.633 40 residues pruned to eliminate duplicates K: 7 6.882 1.661 0.523 0.660 0.833 0.667 CA 1.148 L: 79 50.352 2.178 0.761 0.467 0.923 0.538 CB 1.666 79 residues pruned to eliminate duplicates M: 31 23.268 2.084 0.818 0.428 0.933 0.433 CB 1.295 N: 41 27.864 2.128 0.597 0.463 0.825 0.500 CA 1.633 41 residues pruned to eliminate duplicates O: 6 5.169 1.720 0.469 0.654 0.800 0.600 CB 0.991 6 residues pruned to eliminate duplicates P: 18 24.607 2.254 0.659 0.496 1.000 0.647 CB 1.603 18 residues pruned to eliminate duplicates Q: 6 8.859 1.847 0.197 0.806 1.000 0.600 CA 1.371 R: 89 43.809 2.169 0.633 0.407 0.909 0.602 CB 1.599 89 residues pruned to eliminate duplicates S: 10 19.444 2.022 0.946 0.689 1.000 0.556 CB 1.385 10 residues pruned to eliminate duplicates T: 6 11.204 2.234 0.206 0.825 1.000 0.800 CB 1.403 6 residues pruned to eliminate duplicates U: 33 23.721 2.253 0.602 0.318 0.844 0.469 CA 1.684 33 residues pruned to eliminate duplicates V: 27 18.353 1.953 0.640 0.325 0.923 0.731 CB 1.475 9 residues pruned to eliminate duplicates W: 42 26.390 2.186 0.753 0.385 0.805 0.585 CB 1.510 42 residues pruned to eliminate duplicates X: 10 13.341 1.883 0.491 0.805 0.889 0.667 CA 1.366 10 residues pruned to eliminate duplicates Y: 6 8.160 1.947 1.057 0.677 0.800 0.400 CA 0.967 7 residues pruned to eliminate duplicates Z: 30 19.971 2.202 0.724 0.323 0.793 0.517 CB 1.497 30 residues pruned to eliminate duplicates Z: 7 6.060 1.676 0.575 0.601 0.667 0.333 N 1.277 7 residues pruned to eliminate duplicates Z: 7 5.866 1.472 1.261 0.640 0.667 0.500 N 0.947 7 residues pruned to eliminate duplicates Z: 8 14.042 1.744 0.922 0.733 1.000 0.714 CA 1.284 8 residues pruned to eliminate duplicates Z: 59 48.318 2.233 0.795 0.485 0.914 0.552 CB 1.759 59 residues pruned to eliminate duplicates Z: 80 47.324 2.231 0.719 0.451 0.899 0.570 CB 1.624 81 residues pruned to eliminate duplicates Z: 41 26.621 2.252 0.658 0.335 0.825 0.550 CA 1.636 41 residues pruned to eliminate duplicates Z: 29 28.034 2.072 0.922 0.530 1.000 0.571 CB 1.292 28 residues pruned to eliminate duplicates Z: 40 31.934 2.325 0.578 0.400 0.923 0.462 CB 1.678 40 residues pruned to eliminate duplicates Z: 104 45.789 2.219 0.536 0.400 0.874 0.524 CA 1.683 84 residues pruned to eliminate duplicates Z: 6 7.805 2.111 0.645 0.512 0.800 0.600 CB 1.242 Z: 31 22.564 2.010 0.604 0.460 0.867 0.600 CA 1.536 31 residues pruned to eliminate duplicates Z: 104 53.117 2.258 0.732 0.413 0.864 0.592 CB 1.696 104 residues pruned to eliminate duplicates Z: 20 17.118 2.000 0.653 0.327 0.895 0.632 CB 1.605 20 residues pruned to eliminate duplicates Z: 63 44.731 2.172 0.724 0.480 0.919 0.548 CB 1.684 63 residues pruned to eliminate duplicates Z: 104 50.510 2.186 0.745 0.414 0.874 0.592 CB 1.633 104 residues pruned to eliminate duplicates Z: 130 62.163 2.194 0.782 0.447 0.915 0.543 CB 1.616 130 residues pruned to eliminate duplicates Z: 29 21.271 2.152 0.752 0.450 0.821 0.464 CB 1.366 29 residues pruned to eliminate duplicates Z: 60 46.164 2.205 0.805 0.475 0.898 0.576 CB 1.723 60 residues pruned to eliminate duplicates Z: 29 39.316 2.278 1.080 0.499 0.893 0.643 CB 1.759 29 residues pruned to eliminate duplicates Z: 34 18.922 2.023 0.517 0.368 0.848 0.424 CB 1.457 34 residues pruned to eliminate duplicates 6 1.814 1.779 0.430 0.284 0.600 0.400 CB 0.678 ? Z: 100 46.046 2.189 0.676 0.390 0.909 0.495 CB 1.559 100 residues pruned to eliminate duplicates Z: 75 43.657 2.169 0.701 0.450 0.892 0.486 CB 1.623 75 residues pruned to eliminate duplicates Z: 10 18.260 2.047 0.831 0.660 0.889 0.778 CB 1.575 Z: 7 10.601 1.822 0.891 0.719 0.833 0.667 CA 1.236 7 residues pruned to eliminate duplicates Z: 103 54.745 2.197 0.781 0.428 0.912 0.608 CB 1.637 103 residues pruned to eliminate duplicates Z: 29 28.241 2.132 0.940 0.494 0.857 0.607 CB 1.514 29 residues pruned to eliminate duplicates Z: 27 25.719 2.237 0.823 0.415 0.923 0.500 CB 1.464 27 residues pruned to eliminate duplicates Z: 61 39.338 2.246 0.697 0.420 0.833 0.517 CA 1.738 61 residues pruned to eliminate duplicates Z: 34 24.620 1.981 0.806 0.433 0.879 0.515 CA 1.462 34 residues pruned to eliminate duplicates Z: 17 27.378 2.230 0.982 0.519 0.938 0.688 CB 1.620 17 residues pruned to eliminate duplicates Z: 19 27.861 2.192 0.925 0.485 0.944 0.556 CB 1.672 19 residues pruned to eliminate duplicates Z: 23 23.029 2.356 0.394 0.406 0.955 0.409 CA 1.729 23 residues pruned to eliminate duplicates Z: 10 17.201 2.018 0.682 0.748 1.000 0.667 CA 1.354 10 residues pruned to eliminate duplicates Z: 14 3.669 1.738 0.858 0.183 0.538 0.462 CB 0.856 Z: 20 27.401 2.196 1.114 0.469 0.895 0.579 CB 1.563 20 residues pruned to eliminate duplicates Z: 9 10.493 1.850 0.503 0.473 0.875 0.625 CB 1.567 9 residues pruned to eliminate duplicates Z: 103 52.845 2.194 0.693 0.406 0.941 0.539 CB 1.652 103 residues pruned to eliminate duplicates Z: 17 9.494 1.901 0.557 0.258 0.875 0.438 CB 1.209 Z: 9 10.967 1.741 0.154 0.799 1.000 0.875 C 1.486 9 residues pruned to eliminate duplicates Z: 11 16.218 1.860 0.888 0.720 1.000 0.700 CA 1.196 11 residues pruned to eliminate duplicates Z: 19 29.286 2.230 1.070 0.434 1.000 0.556 CB 1.601 19 residues pruned to eliminate duplicates Z: 103 50.988 2.204 0.709 0.404 0.882 0.539 CB 1.681 103 residues pruned to eliminate duplicates Z: 105 51.198 2.235 0.700 0.390 0.875 0.577 CB 1.697 104 residues pruned to eliminate duplicates Z: 102 53.814 2.222 0.795 0.414 0.891 0.584 CB 1.649 102 residues pruned to eliminate duplicates Z: 16 10.282 1.855 0.647 0.370 0.867 0.467 CA 1.152 16 residues pruned to eliminate duplicates Z: 8 9.425 1.960 0.877 0.586 0.714 0.571 N 1.248 Z: 20 18.076 2.119 0.736 0.361 0.842 0.474 CB 1.554 20 residues pruned to eliminate duplicates Z: 59 45.242 2.173 0.752 0.451 0.966 0.603 CB 1.699 59 residues pruned to eliminate duplicates Z: 75 54.859 2.217 0.906 0.458 0.946 0.662 CA 1.665 75 residues pruned to eliminate duplicates Z: 126 59.058 2.217 0.692 0.438 0.928 0.568 CB 1.618 126 residues pruned to eliminate duplicates Z: 6 7.944 1.881 0.425 0.763 0.800 0.600 CA 1.312 6 residues pruned to eliminate duplicates Z: 7 6.641 1.541 0.671 0.438 1.000 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 110 53.355 2.222 0.712 0.402 0.890 0.541 CB 1.674 109 residues pruned to eliminate duplicates Z: 74 42.299 2.236 0.613 0.420 0.877 0.548 CA 1.701 74 residues pruned to eliminate duplicates Z: 9 9.914 1.892 0.711 0.539 0.875 0.500 CB 1.191 Z: 6 8.324 1.678 0.941 0.630 1.000 0.600 CA 1.011 6 residues pruned to eliminate duplicates Z: 90 50.275 2.243 0.721 0.425 0.888 0.584 CA 1.681 93 residues pruned to eliminate duplicates Z: 92 46.943 2.147 0.639 0.404 0.934 0.560 CA 1.657 92 residues pruned to eliminate duplicates Z: 6 2.841 1.852 -0.445 0.610 0.800 0.600 CB 1.391 Z: 64 39.367 2.244 0.668 0.407 0.873 0.571 CA 1.673 64 residues pruned to eliminate duplicates Z: 6 10.603 1.950 0.773 0.702 1.000 0.800 CB 1.142 Z: 85 44.329 2.174 0.768 0.405 0.905 0.488 CB 1.537 85 residues pruned to eliminate duplicates Z: 18 20.029 2.070 0.715 0.372 0.941 0.706 CA 1.666 20 residues pruned to eliminate duplicates Z: 8 25.938 2.199 1.086 0.892 1.000 0.857 CA 1.536 8 residues pruned to eliminate duplicates Z: 18 27.957 2.229 0.732 0.540 1.000 0.706 CB 1.689 18 residues pruned to eliminate duplicates Z: 86 56.539 2.246 0.840 0.426 0.918 0.576 CA 1.745 86 residues pruned to eliminate duplicates Z: 7 6.907 1.628 0.690 0.558 0.833 0.667 CA 1.162 7 residues pruned to eliminate duplicates Z: 7 9.668 2.305 0.710 0.394 0.667 0.500 CA 1.680 7 residues pruned to eliminate duplicates Z: 6 9.292 1.974 1.028 0.628 1.000 0.800 CB 0.921 6 residues pruned to eliminate duplicates Z: 59 49.713 2.190 0.829 0.526 0.948 0.603 CA 1.675 59 residues pruned to eliminate duplicates Z: 31 39.010 2.200 1.017 0.475 0.933 0.533 CB 1.764 37 residues pruned to eliminate duplicates Z: 12 9.579 1.778 0.910 0.452 0.818 0.455 CB 1.092 Z: 92 51.173 2.232 0.694 0.431 0.912 0.538 CA 1.670 91 residues pruned to eliminate duplicates Z: 8 5.004 1.711 0.546 0.378 0.857 0.429 CA 0.950 Z: 15 11.494 1.966 0.657 0.322 0.929 0.500 CB 1.236 17 residues pruned to eliminate duplicates Z: 22 13.312 2.159 0.523 0.236 0.810 0.524 CA 1.483 22 residues pruned to eliminate duplicates Z: 103 57.425 2.223 0.804 0.421 0.922 0.578 CB 1.671 103 residues pruned to eliminate duplicates Z: 6 10.965 1.693 0.837 0.770 1.000 1.000 CA 1.242 Z: 53 30.056 2.151 0.637 0.384 0.885 0.596 CB 1.514 53 residues pruned to eliminate duplicates Z: 28 21.400 2.128 0.726 0.363 0.852 0.630 CA 1.526 28 residues pruned to eliminate duplicates Z: 107 55.755 2.169 0.855 0.415 0.896 0.472 CB 1.642 109 residues pruned to eliminate duplicates Z: 60 34.250 2.106 0.728 0.413 0.864 0.576 CA 1.554 60 residues pruned to eliminate duplicates Z: 49 33.104 2.087 0.668 0.409 0.979 0.604 CB 1.543 47 residues pruned to eliminate duplicates Z: 27 17.309 2.124 0.604 0.302 0.846 0.462 CA 1.468 27 residues pruned to eliminate duplicates Z: 82 44.931 2.231 0.739 0.422 0.889 0.556 CA 1.571 82 residues pruned to eliminate duplicates Z: 9 10.267 1.833 0.685 0.620 0.875 0.750 CA 1.199 9 residues pruned to eliminate duplicates Z: 58 37.915 2.200 0.737 0.436 0.860 0.526 CA 1.634 58 residues pruned to eliminate duplicates Z: 41 23.613 2.098 0.614 0.384 0.825 0.375 CA 1.512 40 residues pruned to eliminate duplicates Z: 7 6.799 1.608 0.232 0.710 1.000 0.667 CB 1.158 7 residues pruned to eliminate duplicates Z: 59 41.018 2.148 0.672 0.463 0.948 0.621 CB 1.643 59 residues pruned to eliminate duplicates Z: 23 16.935 1.955 0.601 0.281 0.955 0.591 CB 1.546 24 residues pruned to eliminate duplicates Z: 11 14.436 1.979 0.867 0.462 0.900 0.600 CB 1.427 11 residues pruned to eliminate duplicates Z: 8 15.216 2.206 0.842 0.590 0.857 0.571 CA 1.515 8 residues pruned to eliminate duplicates Z: 44 37.431 2.243 0.856 0.425 0.907 0.535 CB 1.634 45 residues pruned to eliminate duplicates Z: 8 6.635 1.557 0.883 0.692 0.714 0.429 CB 1.004 8 residues pruned to eliminate duplicates Z: 11 20.648 1.989 0.636 0.701 1.000 0.500 CB 1.672 Z: 8 4.925 1.678 0.068 0.536 0.857 0.571 CB 1.170 Z: 26 16.942 2.015 0.529 0.326 0.880 0.640 CB 1.514 27 residues pruned to eliminate duplicates Z: 8 9.329 1.675 0.663 0.756 0.857 0.714 CA 1.175 8 residues pruned to eliminate duplicates Z: 41 21.349 2.032 0.642 0.372 0.850 0.575 CB 1.364 41 residues pruned to eliminate duplicates Z: 78 44.478 2.181 0.724 0.427 0.883 0.532 CA 1.647 78 residues pruned to eliminate duplicates Z: 10 13.521 1.782 0.510 0.912 0.889 0.889 CB 1.334 10 residues pruned to eliminate duplicates Z: 10 18.944 2.048 0.667 0.820 1.000 0.667 CA 1.401 10 residues pruned to eliminate duplicates Z: 6 4.585 1.898 0.053 0.327 0.800 0.600 N 1.550 6 residues pruned to eliminate duplicates 8 1.342 1.560 0.463 0.330 0.714 0.429 CB 0.375 ? Z: 66 31.752 2.085 0.823 0.332 0.831 0.523 CA 1.499 66 residues pruned to eliminate duplicates Z: 21 18.341 1.944 0.545 0.521 0.900 0.650 CA 1.487 21 residues pruned to eliminate duplicates Z: 13 12.922 1.820 0.603 0.605 0.917 0.750 CB 1.262 12 residues pruned to eliminate duplicates Z: 8 6.349 1.570 0.621 0.504 0.857 0.571 CA 1.095 Z: 10 20.336 2.028 0.866 0.759 1.000 0.889 CA 1.422 10 residues pruned to eliminate duplicates Z: 104 54.801 2.213 0.799 0.446 0.874 0.583 CB 1.641 104 residues pruned to eliminate duplicates Z: 18 26.453 2.165 0.847 0.504 1.000 0.765 CB 1.597 18 residues pruned to eliminate duplicates Z: 105 52.566 2.243 0.720 0.412 0.865 0.490 CB 1.694 105 residues pruned to eliminate duplicates Z: 7 7.515 1.549 0.465 0.704 0.833 0.500 O 1.347 7 residues pruned to eliminate duplicates Z: 9 16.194 1.876 0.460 0.894 1.000 0.875 CB 1.499 9 residues pruned to eliminate duplicates Z: 13 16.633 1.893 0.649 0.652 1.000 0.833 CB 1.335 12 residues pruned to eliminate duplicates Z: 86 48.285 2.254 0.683 0.403 0.906 0.541 CA 1.688 86 residues pruned to eliminate duplicates Z: 106 55.218 2.239 0.734 0.428 0.886 0.590 CA 1.689 106 residues pruned to eliminate duplicates Z: 10 13.331 2.077 0.981 0.400 0.889 0.333 CA 1.350 10 residues pruned to eliminate duplicates Z: 132 57.282 2.153 0.792 0.432 0.908 0.550 CB 1.532 132 residues pruned to eliminate duplicates Z: 19 26.702 2.188 1.178 0.458 0.833 0.444 CB 1.654 19 residues pruned to eliminate duplicates Z: 6 2.748 1.305 0.561 0.460 0.800 0.400 CB 0.786 7 residues pruned to eliminate duplicates Z: 103 55.475 2.193 0.750 0.473 0.922 0.588 CB 1.596 103 residues pruned to eliminate duplicates Z: 13 6.006 1.958 0.347 0.430 0.667 0.583 CB 1.061 Z: 14 5.350 1.485 0.550 0.322 0.846 0.308 CB 0.927 14 residues pruned to eliminate duplicates Z: 132 59.595 2.192 0.725 0.451 0.885 0.534 CB 1.635 145 residues pruned to eliminate duplicates Z: 13 3.749 1.482 0.787 0.274 0.667 0.417 CB 0.791 Z: 8 4.571 1.932 -0.209 0.644 1.000 0.714 CB 0.988 6 residues pruned to eliminate duplicates Z: 23 22.745 2.249 0.603 0.428 0.909 0.727 CA 1.594 23 residues pruned to eliminate duplicates Z: 12 18.249 2.291 0.528 0.508 0.909 0.727 CA 1.716 12 residues pruned to eliminate duplicates Z: 21 16.678 2.117 0.680 0.338 0.800 0.600 CA 1.564 21 residues pruned to eliminate duplicates Z: 65 37.550 2.203 0.612 0.403 0.891 0.547 CA 1.644 65 residues pruned to eliminate duplicates Z: 18 19.169 2.234 0.933 0.365 0.765 0.588 CA 1.628 18 residues pruned to eliminate duplicates Z: 14 16.163 2.059 0.581 0.410 1.000 0.692 CB 1.513 13 residues pruned to eliminate duplicates Z: 29 26.145 2.081 0.785 0.496 0.786 0.643 CA 1.699 29 residues pruned to eliminate duplicates Z: 32 27.500 2.183 0.787 0.488 0.839 0.613 CB 1.528 32 residues pruned to eliminate duplicates Z: 57 45.547 2.242 0.777 0.448 0.964 0.500 CB 1.672 57 residues pruned to eliminate duplicates Z: 14 5.621 1.696 0.488 0.247 0.692 0.308 CB 1.195 Z: 7 3.385 1.769 0.276 0.394 0.833 0.667 CB 0.822 Z: 6 2.630 1.603 0.450 0.172 0.800 0.400 CB 0.941 Z: 13 17.945 2.054 0.855 0.444 0.917 0.750 CB 1.571 15 residues pruned to eliminate duplicates Z: 20 16.544 2.002 0.414 0.572 0.895 0.579 CA 1.397 20 residues pruned to eliminate duplicates Z: 78 47.644 2.227 0.765 0.429 0.870 0.597 CB 1.709 78 residues pruned to eliminate duplicates Z: 44 26.389 2.137 0.702 0.369 0.837 0.512 CB 1.522 44 residues pruned to eliminate duplicates Z: 102 49.285 2.228 0.633 0.400 0.881 0.545 CB 1.700 102 residues pruned to eliminate duplicates Z: 7 4.951 1.758 0.037 0.526 0.833 0.667 C 1.296 Z: 6 6.573 1.578 0.414 0.837 1.000 1.000 N 0.986 6 residues pruned to eliminate duplicates Z: 11 4.155 1.647 1.017 0.191 0.600 0.200 CB 0.953 11 residues pruned to eliminate duplicates Z: 47 40.268 2.139 0.963 0.477 0.891 0.674 CB 1.624 47 residues pruned to eliminate duplicates Z: 119 61.279 2.231 0.807 0.432 0.924 0.500 CB 1.625 119 residues pruned to eliminate duplicates Z: 9 5.160 1.745 0.176 0.392 0.875 0.625 CB 1.139 Z: 75 43.392 2.133 0.688 0.423 0.919 0.541 CB 1.653 75 residues pruned to eliminate duplicates Z: 77 49.998 2.229 0.810 0.447 0.921 0.632 CB 1.630 77 residues pruned to eliminate duplicates Z: 14 5.550 1.601 0.937 0.234 0.769 0.385 CB 0.879 Z: 77 45.813 2.173 0.782 0.443 0.882 0.579 CB 1.633 77 residues pruned to eliminate duplicates Z: 32 22.168 2.104 0.615 0.440 0.839 0.516 CB 1.486 32 residues pruned to eliminate duplicates Z: 58 25.780 2.077 0.459 0.334 0.825 0.439 CB 1.639 58 residues pruned to eliminate duplicates Z: 19 13.995 2.003 0.469 0.527 0.833 0.611 CA 1.311 19 residues pruned to eliminate duplicates Z: 105 55.470 2.165 0.824 0.449 0.904 0.663 CB 1.606 105 residues pruned to eliminate duplicates Z: 72 39.378 2.218 0.820 0.377 0.831 0.549 CA 1.589 72 residues pruned to eliminate duplicates Z: 10 6.140 1.782 0.394 0.205 0.778 0.556 CA 1.503 10 residues pruned to eliminate duplicates Z: 7 4.836 1.573 0.648 0.356 0.833 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 29 30.565 2.233 0.766 0.507 0.929 0.643 CB 1.566 29 residues pruned to eliminate duplicates Z: 9 7.428 1.897 0.305 0.345 0.875 0.250 CB 1.435 9 residues pruned to eliminate duplicates Z: 43 29.425 2.180 0.777 0.387 0.833 0.595 CB 1.585 43 residues pruned to eliminate duplicates Z: 10 9.502 1.926 0.451 0.457 0.889 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 20 22.036 2.027 0.615 0.423 0.947 0.737 CB 1.767 17 residues pruned to eliminate duplicates Z: 6 7.498 1.715 0.597 0.625 1.000 0.400 CA 1.088 6 residues pruned to eliminate duplicates Z: 11 14.615 1.758 0.773 0.803 1.000 0.600 CA 1.138 11 residues pruned to eliminate duplicates Z: 13 21.527 1.965 0.750 0.741 1.000 0.833 CA 1.456 12 residues pruned to eliminate duplicates Z: 26 21.196 2.092 0.554 0.405 0.960 0.400 CB 1.501 26 residues pruned to eliminate duplicates Z: 28 25.440 2.093 0.720 0.513 0.926 0.704 CB 1.450 28 residues pruned to eliminate duplicates Z: 8 2.652 1.633 0.101 0.244 0.714 0.429 CB 1.050 Z: 14 9.057 1.716 0.646 0.240 0.846 0.308 CB 1.420 Z: 67 41.983 2.214 0.774 0.438 0.879 0.576 CA 1.596 67 residues pruned to eliminate duplicates Z: 15 6.747 1.733 0.527 0.311 0.714 0.500 CA 1.177 15 residues pruned to eliminate duplicates Z: 50 46.877 2.316 0.854 0.460 0.939 0.592 CA 1.730 50 residues pruned to eliminate duplicates Z: 17 13.836 1.979 0.447 0.324 1.000 0.625 N 1.465 17 residues pruned to eliminate duplicates Z: 46 35.435 2.156 0.845 0.399 0.911 0.489 CA 1.621 46 residues pruned to eliminate duplicates Z: 10 8.298 1.613 0.535 0.495 0.889 0.556 CB 1.263 Z: 10 9.357 1.964 1.028 0.486 0.778 0.667 CB 1.021 10 residues pruned to eliminate duplicates Z: 7 7.184 1.566 0.537 0.638 1.000 1.000 CB 1.071 6 residues pruned to eliminate duplicates Z: 79 46.877 2.246 0.774 0.421 0.897 0.615 CA 1.611 79 residues pruned to eliminate duplicates Z: 61 39.806 2.161 0.703 0.405 0.917 0.533 CA 1.684 61 residues pruned to eliminate duplicates Z: 37 25.047 1.958 0.636 0.439 0.889 0.444 CB 1.561 37 residues pruned to eliminate duplicates 7 1.781 1.316 0.428 0.696 0.833 0.833 CB 0.389 ? Z: 15 19.290 1.987 0.855 0.545 0.786 0.643 CA 1.703 15 residues pruned to eliminate duplicates Z: 10 3.033 1.832 0.509 0.155 0.556 0.444 CB 1.005 10 residues pruned to eliminate duplicates Z: 6 3.215 1.839 -0.093 0.618 1.000 1.000 CB 0.771 Z: 11 14.758 1.988 0.609 0.585 1.000 0.700 CA 1.345 11 residues pruned to eliminate duplicates Z: 35 38.338 2.120 0.834 0.540 0.971 0.676 CB 1.675 35 residues pruned to eliminate duplicates Z: 16 8.560 1.876 0.544 0.215 0.733 0.400 CB 1.456 9 residues pruned to eliminate duplicates Z: 21 6.232 1.724 0.427 0.329 0.700 0.450 CB 0.976 21 residues pruned to eliminate duplicates Z: 73 45.962 2.189 0.706 0.425 0.917 0.597 CB 1.711 73 residues pruned to eliminate duplicates Z: 103 53.564 2.209 0.762 0.441 0.902 0.637 CA 1.606 103 residues pruned to eliminate duplicates Z: 103 49.934 2.180 0.683 0.412 0.882 0.549 CA 1.674 103 residues pruned to eliminate duplicates Z: 7 3.929 1.390 0.316 0.842 1.000 0.833 CB 0.654 7 residues pruned to eliminate duplicates Z: 20 11.684 1.886 0.487 0.321 0.842 0.526 CB 1.382 14 residues pruned to eliminate duplicates Z: 54 36.454 2.207 0.565 0.445 0.943 0.509 CB 1.626 54 residues pruned to eliminate duplicates Z: 8 6.799 1.437 0.561 0.702 0.857 0.429 CA 1.112 8 residues pruned to eliminate duplicates Z: 56 36.140 2.124 0.714 0.433 0.909 0.527 CB 1.578 56 residues pruned to eliminate duplicates Z: 24 19.784 2.037 0.817 0.385 0.913 0.609 CB 1.380 24 residues pruned to eliminate duplicates Z: 10 18.055 2.082 0.756 0.607 1.000 0.778 CB 1.487 10 residues pruned to eliminate duplicates Z: 8 9.947 2.079 0.641 0.369 0.857 0.714 CA 1.479 8 residues pruned to eliminate duplicates Z: 20 20.769 2.116 0.733 0.477 0.895 0.579 CB 1.486 20 residues pruned to eliminate duplicates Z: 106 47.694 2.158 0.600 0.414 0.905 0.581 CA 1.629 106 residues pruned to eliminate duplicates Z: 8 14.431 1.986 0.198 0.828 1.000 0.714 CB 1.726 8 residues pruned to eliminate duplicates Z: 6 4.005 1.672 0.016 0.570 0.800 0.400 CA 1.232 Z: 12 3.278 1.452 0.415 0.347 0.909 0.545 CB 0.624 Z: 132 56.554 2.179 0.743 0.437 0.863 0.557 CB 1.609 132 residues pruned to eliminate duplicates Z: 40 26.253 2.179 0.874 0.284 0.846 0.436 CB 1.551 40 residues pruned to eliminate duplicates Z: 9 12.793 1.997 0.550 0.593 0.875 0.625 CA 1.529 9 residues pruned to eliminate duplicates Z: 17 15.696 2.032 0.783 0.439 0.750 0.625 CB 1.538 17 residues pruned to eliminate duplicates Z: 14 9.001 1.924 0.649 0.304 0.769 0.538 CB 1.272 14 residues pruned to eliminate duplicates Z: 69 43.270 2.154 0.787 0.428 0.926 0.559 CB 1.585 69 residues pruned to eliminate duplicates Z: 7 3.187 1.748 0.856 0.262 0.500 0.167 CB 1.052 Z: 104 51.591 2.206 0.728 0.414 0.903 0.592 CB 1.616 104 residues pruned to eliminate duplicates Z: 19 11.083 1.786 0.454 0.380 0.889 0.500 N 1.286 19 residues pruned to eliminate duplicates Z: 9 7.726 1.694 0.419 0.577 0.875 0.750 CB 1.206 9 residues pruned to eliminate duplicates Z: 76 46.708 2.143 0.945 0.471 0.867 0.600 CB 1.538 76 residues pruned to eliminate duplicates Z: 66 39.391 2.228 0.614 0.401 0.908 0.600 CA 1.661 66 residues pruned to eliminate duplicates Z: 9 10.766 1.847 0.932 0.645 0.875 0.625 CA 1.065 9 residues pruned to eliminate duplicates Z: 6 4.290 1.399 0.708 0.295 1.000 0.600 CB 1.011 Z: 33 28.612 2.231 0.622 0.481 0.906 0.594 CA 1.573 33 residues pruned to eliminate duplicates Z: 9 3.093 1.542 0.264 0.364 0.625 0.500 CB 1.038 Z: 96 54.257 2.206 0.858 0.413 0.874 0.600 CA 1.703 96 residues pruned to eliminate duplicates Z: 86 43.417 2.197 0.689 0.371 0.882 0.506 CB 1.651 86 residues pruned to eliminate duplicates Z: 7 6.241 1.733 0.256 0.705 0.833 0.833 N 1.165 Z: 107 54.293 2.208 0.751 0.421 0.868 0.547 CA 1.706 107 residues pruned to eliminate duplicates Z: 103 52.349 2.209 0.684 0.411 0.912 0.578 CB 1.677 103 residues pruned to eliminate duplicates Z: 6 4.692 1.479 0.265 0.514 1.000 0.600 CA 1.106 Z: 93 54.384 2.196 0.798 0.442 0.924 0.609 CA 1.649 101 residues pruned to eliminate duplicates Z: 7 3.326 1.505 0.321 0.397 0.833 0.500 CA 0.914 6 residues pruned to eliminate duplicates Z: 37 34.900 2.136 0.821 0.526 0.917 0.639 CA 1.590 37 residues pruned to eliminate duplicates Z: 8 7.137 1.616 0.897 0.530 0.857 0.714 CB 0.997 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 9.868 1.937 0.604 0.315 0.750 0.562 CB 1.299 17 residues pruned to eliminate duplicates Z: 14 14.901 2.093 0.632 0.358 0.923 0.538 CB 1.528 21 residues pruned to eliminate duplicates Z: 7 5.241 1.754 0.708 0.126 0.833 0.500 CA 1.369 7 residues pruned to eliminate duplicates Z: 24 22.475 2.080 0.830 0.402 0.870 0.565 CB 1.570 36 residues pruned to eliminate duplicates Z: 15 10.989 2.001 0.692 0.324 0.714 0.571 CB 1.474 Z: 8 5.795 1.840 0.673 0.477 0.714 0.571 CA 1.020 8 residues pruned to eliminate duplicates Z: 16 7.669 1.859 0.329 0.335 0.867 0.333 CB 1.107 16 residues pruned to eliminate duplicates Z: 20 10.752 1.799 0.529 0.240 0.895 0.474 CB 1.355 12 residues pruned to eliminate duplicates Z: 7 8.714 1.856 0.729 0.415 1.000 0.833 CA 1.212 7 residues pruned to eliminate duplicates Z: 16 12.251 2.004 0.692 0.306 0.800 0.600 CB 1.447 15 residues pruned to eliminate duplicates Z: 6 3.745 1.730 0.158 0.359 0.800 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 24 26.071 2.149 0.576 0.544 0.957 0.522 CA 1.607 24 residues pruned to eliminate duplicates Z: 103 51.782 2.206 0.716 0.390 0.912 0.578 CB 1.669 103 residues pruned to eliminate duplicates Z: 55 34.969 2.237 0.812 0.361 0.833 0.500 CA 1.637 55 residues pruned to eliminate duplicates Z: 102 54.354 2.223 0.694 0.415 0.941 0.574 CB 1.670 102 residues pruned to eliminate duplicates Z: 106 50.473 2.197 0.693 0.421 0.857 0.552 CB 1.677 106 residues pruned to eliminate duplicates Z: 32 22.853 2.133 0.726 0.388 0.839 0.548 CB 1.496 32 residues pruned to eliminate duplicates Z: 104 53.945 2.236 0.698 0.394 0.922 0.534 CB 1.699 104 residues pruned to eliminate duplicates Z: 42 29.922 2.196 0.698 0.390 0.854 0.537 CB 1.649 42 residues pruned to eliminate duplicates Z: 36 21.086 2.102 0.617 0.386 0.829 0.543 CB 1.428 36 residues pruned to eliminate duplicates Z: 30 25.422 2.145 0.737 0.434 0.897 0.621 CB 1.513 30 residues pruned to eliminate duplicates Z: 102 50.204 2.201 0.729 0.400 0.881 0.554 CB 1.655 102 residues pruned to eliminate duplicates Z: 102 56.264 2.230 0.761 0.408 0.941 0.545 CB 1.669 102 residues pruned to eliminate duplicates Z: 43 34.024 2.196 0.863 0.421 0.857 0.524 CA 1.627 43 residues pruned to eliminate duplicates Z: 34 27.993 2.212 0.869 0.368 0.879 0.545 CB 1.545 34 residues pruned to eliminate duplicates Z: 87 40.782 2.150 0.625 0.411 0.860 0.535 CB 1.605 87 residues pruned to eliminate duplicates Z: 46 32.526 2.150 0.774 0.430 0.867 0.511 CA 1.576 46 residues pruned to eliminate duplicates Z: 106 52.352 2.189 0.743 0.401 0.895 0.581 CA 1.660 106 residues pruned to eliminate duplicates Z: 48 31.140 2.172 0.708 0.412 0.872 0.574 CB 1.540 48 residues pruned to eliminate duplicates Z: 36 21.233 2.080 0.718 0.350 0.771 0.429 CB 1.532 36 residues pruned to eliminate duplicates Z: 22 17.673 2.155 0.838 0.332 0.810 0.429 CB 1.445 22 residues pruned to eliminate duplicates Z: 43 35.218 2.225 0.804 0.402 0.905 0.548 CB 1.658 43 residues pruned to eliminate duplicates Z: 7 3.001 1.850 0.334 0.246 0.667 0.333 CB 0.999 7 residues pruned to eliminate duplicates Z: 106 49.524 2.189 0.731 0.390 0.867 0.524 CB 1.654 106 residues pruned to eliminate duplicates Z: 46 27.776 2.104 0.748 0.397 0.822 0.578 CA 1.527 46 residues pruned to eliminate duplicates Z: 77 47.027 2.233 0.719 0.408 0.934 0.579 CB 1.658 77 residues pruned to eliminate duplicates Z: 42 29.296 2.171 0.758 0.396 0.854 0.659 CA 1.567 42 residues pruned to eliminate duplicates Z: 103 55.305 2.210 0.794 0.435 0.922 0.520 CB 1.603 103 residues pruned to eliminate duplicates Z: 103 50.468 2.212 0.705 0.397 0.882 0.559 CB 1.675 103 residues pruned to eliminate duplicates Z: 101 48.280 2.223 0.667 0.414 0.860 0.530 CB 1.657 101 residues pruned to eliminate duplicates Z: 100 50.887 2.222 0.706 0.394 0.919 0.465 CB 1.642 100 residues pruned to eliminate duplicates Z: 42 30.047 2.197 0.778 0.388 0.878 0.488 CB 1.541 42 residues pruned to eliminate duplicates Z: 102 55.836 2.242 0.710 0.418 0.931 0.554 CB 1.697 102 residues pruned to eliminate duplicates Z: 103 53.520 2.213 0.714 0.409 0.922 0.588 CB 1.667 103 residues pruned to eliminate duplicates Z: 26 24.244 2.219 0.864 0.361 0.880 0.520 CB 1.547 26 residues pruned to eliminate duplicates Z: 103 53.576 2.207 0.747 0.408 0.912 0.588 CB 1.661 103 residues pruned to eliminate duplicates Z: 16 21.199 2.171 1.134 0.412 0.867 0.600 CA 1.495 16 residues pruned to eliminate duplicates Z: 103 53.550 2.190 0.737 0.416 0.931 0.559 CA 1.634 103 residues pruned to eliminate duplicates Z: 42 33.961 2.212 0.945 0.416 0.854 0.585 CB 1.577 42 residues pruned to eliminate duplicates Z: 104 49.701 2.203 0.707 0.396 0.893 0.495 CB 1.627 104 residues pruned to eliminate duplicates Z: 59 50.453 2.261 0.750 0.479 0.966 0.603 CB 1.771 59 residues pruned to eliminate duplicates Z: 62 46.190 2.199 0.837 0.426 0.918 0.541 CB 1.722 62 residues pruned to eliminate duplicates Z: 103 49.830 2.180 0.732 0.410 0.922 0.539 CB 1.559 103 residues pruned to eliminate duplicates Z: 68 45.169 2.237 0.770 0.410 0.910 0.537 CB 1.681 68 residues pruned to eliminate duplicates Z: 76 48.769 2.245 0.710 0.400 0.960 0.467 CB 1.698 76 residues pruned to eliminate duplicates Z: 73 42.551 2.254 0.778 0.395 0.861 0.597 CB 1.624 73 residues pruned to eliminate duplicates Z: 85 51.601 2.250 0.798 0.438 0.905 0.536 CB 1.640 85 residues pruned to eliminate duplicates Z: 88 47.727 2.224 0.734 0.421 0.897 0.529 CB 1.607 88 residues pruned to eliminate duplicates Z: 77 45.563 2.246 0.687 0.396 0.921 0.500 CB 1.672 77 residues pruned to eliminate duplicates Z: 103 53.814 2.203 0.767 0.406 0.931 0.510 CB 1.623 103 residues pruned to eliminate duplicates Z: 109 49.255 2.196 0.709 0.385 0.870 0.500 CB 1.641 109 residues pruned to eliminate duplicates Z: 103 54.627 2.205 0.756 0.420 0.931 0.549 CB 1.630 103 residues pruned to eliminate duplicates Z: 6 8.742 1.751 0.415 0.713 1.000 0.400 CA 1.300 6 residues pruned to eliminate duplicates Z: 59 42.890 2.223 0.742 0.470 0.879 0.603 CB 1.705 59 residues pruned to eliminate duplicates Z: 102 55.743 2.231 0.721 0.429 0.931 0.614 CB 1.671 102 residues pruned to eliminate duplicates Z: 37 41.400 2.361 0.692 0.502 0.972 0.583 CA 1.774 37 residues pruned to eliminate duplicates Z: 103 52.996 2.214 0.675 0.426 0.922 0.500 CB 1.657 103 residues pruned to eliminate duplicates Z: 10 10.980 2.017 0.458 0.497 0.889 0.444 CB 1.404 10 residues pruned to eliminate duplicates Z: 103 52.654 2.223 0.726 0.411 0.902 0.549 CB 1.655 103 residues pruned to eliminate duplicates Z: 56 43.286 2.275 0.777 0.406 0.964 0.600 CB 1.654 56 residues pruned to eliminate duplicates Z: 104 57.698 2.215 0.818 0.419 0.932 0.563 CB 1.648 104 residues pruned to eliminate duplicates Z: 88 51.741 2.194 0.900 0.415 0.908 0.483 CB 1.601 88 residues pruned to eliminate duplicates Z: 60 46.535 2.223 0.787 0.448 0.932 0.542 CB 1.726 60 residues pruned to eliminate duplicates Z: 103 50.161 2.199 0.709 0.386 0.922 0.559 CB 1.619 103 residues pruned to eliminate duplicates Z: 89 54.529 2.236 0.850 0.417 0.920 0.557 CB 1.665 89 residues pruned to eliminate duplicates Z: 6 9.059 1.795 0.931 0.362 1.000 0.600 CA 1.357 6 residues pruned to eliminate duplicates Z: 77 46.384 2.226 0.746 0.398 0.921 0.526 CB 1.656 77 residues pruned to eliminate duplicates Z: 103 49.967 2.204 0.675 0.414 0.902 0.520 CB 1.625 103 residues pruned to eliminate duplicates Z: 60 40.836 2.223 0.605 0.422 0.949 0.593 CA 1.704 60 residues pruned to eliminate duplicates Z: 103 56.873 2.217 0.788 0.422 0.922 0.618 CB 1.673 103 residues pruned to eliminate duplicates Z: 56 43.895 2.214 0.747 0.440 0.945 0.545 CB 1.721 56 residues pruned to eliminate duplicates Z: 79 48.009 2.181 0.809 0.417 0.910 0.538 CB 1.650 79 residues pruned to eliminate duplicates Z: 61 45.309 2.225 0.738 0.435 0.950 0.517 CB 1.702 61 residues pruned to eliminate duplicates Z: 58 46.784 2.218 0.751 0.455 0.965 0.614 CA 1.732 58 residues pruned to eliminate duplicates Z: 103 53.303 2.211 0.735 0.425 0.912 0.559 CB 1.631 103 residues pruned to eliminate duplicates Z: 106 58.440 2.224 0.799 0.424 0.924 0.619 CB 1.670 107 residues pruned to eliminate duplicates Z: 10 17.987 1.854 0.745 0.797 1.000 0.667 CA 1.429 10 residues pruned to eliminate duplicates Z: 61 46.741 2.237 0.663 0.454 0.967 0.583 CB 1.758 61 residues pruned to eliminate duplicates Z: 103 54.950 2.217 0.768 0.422 0.902 0.549 CB 1.668 103 residues pruned to eliminate duplicates Z: 85 51.282 2.238 0.760 0.421 0.940 0.560 CB 1.641 85 residues pruned to eliminate duplicates Z: 103 55.187 2.211 0.793 0.415 0.902 0.578 CB 1.671 103 residues pruned to eliminate duplicates Z: 101 52.082 2.201 0.783 0.413 0.900 0.460 CB 1.616 101 residues pruned to eliminate duplicates Z: 21 15.451 2.004 0.553 0.332 0.900 0.400 CB 1.483 21 residues pruned to eliminate duplicates Z: 20 11.669 1.929 0.548 0.268 0.842 0.263 CB 1.386 20 residues pruned to eliminate duplicates Z: 103 56.096 2.221 0.781 0.420 0.912 0.588 CA 1.674 103 residues pruned to eliminate duplicates Z: 131 59.139 2.175 0.792 0.419 0.908 0.546 CB 1.596 131 residues pruned to eliminate duplicates Z: 59 51.211 2.254 0.869 0.465 0.948 0.603 CA 1.744 59 residues pruned to eliminate duplicates Z: 60 45.841 2.227 0.718 0.463 0.932 0.593 CB 1.737 60 residues pruned to eliminate duplicates Z: 60 48.321 2.220 0.757 0.458 0.983 0.525 CB 1.712 60 residues pruned to eliminate duplicates Z: 57 43.846 2.163 0.796 0.484 0.946 0.607 CA 1.620 57 residues pruned to eliminate duplicates Z: 55 44.003 2.212 0.772 0.462 0.944 0.685 CB 1.681 55 residues pruned to eliminate duplicates Z: 106 53.397 2.174 0.706 0.451 0.905 0.581 CA 1.633 106 residues pruned to eliminate duplicates Z: 91 56.204 2.222 0.770 0.461 0.944 0.600 CB 1.659 91 residues pruned to eliminate duplicates Z: 56 50.857 2.223 0.913 0.513 0.927 0.636 CA 1.718 56 residues pruned to eliminate duplicates Z: 85 57.414 2.251 0.876 0.458 0.940 0.583 CB 1.646 85 residues pruned to eliminate duplicates Z: 109 55.413 2.164 0.826 0.413 0.917 0.639 CB 1.612 109 residues pruned to eliminate duplicates Z: 81 53.586 2.195 0.780 0.483 0.950 0.613 CB 1.642 81 residues pruned to eliminate duplicates Z: 91 46.639 2.149 0.739 0.438 0.878 0.567 CB 1.597 91 residues pruned to eliminate duplicates Z: 53 30.909 2.068 0.742 0.424 0.904 0.538 CB 1.424 53 residues pruned to eliminate duplicates Z: 25 22.511 2.218 0.616 0.455 0.875 0.458 CB 1.534 25 residues pruned to eliminate duplicates Z: 30 17.966 2.115 0.541 0.396 0.862 0.414 CB 1.325 30 residues pruned to eliminate duplicates Z: 18 27.298 2.207 0.837 0.507 0.941 0.529 CB 1.724 18 residues pruned to eliminate duplicates Z: 29 23.555 2.153 0.830 0.444 0.857 0.536 CB 1.397 29 residues pruned to eliminate duplicates Z: 28 27.271 2.211 0.784 0.447 0.926 0.444 CB 1.518 28 residues pruned to eliminate duplicates Z: 29 24.667 2.191 0.823 0.437 0.857 0.429 CB 1.453 29 residues pruned to eliminate duplicates Z: 18 26.296 2.231 0.876 0.506 0.941 0.588 CB 1.610 18 residues pruned to eliminate duplicates Z: 16 31.106 2.294 1.010 0.559 0.933 0.733 CB 1.762 16 residues pruned to eliminate duplicates Z: 29 22.916 2.168 0.791 0.461 0.821 0.536 CB 1.413 29 residues pruned to eliminate duplicates Z: 18 27.119 2.242 0.931 0.514 0.941 0.588 CB 1.591 18 residues pruned to eliminate duplicates Z: 18 26.140 2.253 1.000 0.499 0.882 0.706 CB 1.597 18 residues pruned to eliminate duplicates Z: 29 27.893 2.190 0.885 0.461 0.893 0.536 CB 1.488 29 residues pruned to eliminate duplicates Z: 31 24.940 2.145 0.768 0.418 0.867 0.533 CB 1.508 31 residues pruned to eliminate duplicates Z: 33 23.402 2.086 0.657 0.416 0.938 0.531 CB 1.394 33 residues pruned to eliminate duplicates Z: 27 26.224 2.216 0.804 0.462 0.885 0.462 CB 1.512 27 residues pruned to eliminate duplicates Z: 29 24.872 2.187 0.661 0.440 0.964 0.536 CB 1.427 29 residues pruned to eliminate duplicates Z: 28 26.254 2.170 0.803 0.435 0.963 0.556 CB 1.435 28 residues pruned to eliminate duplicates Z: 29 22.702 2.187 0.630 0.404 0.929 0.536 CB 1.434 29 residues pruned to eliminate duplicates Z: 28 25.201 2.218 0.677 0.452 0.926 0.630 CB 1.479 28 residues pruned to eliminate duplicates Z: 10 5.990 1.979 0.437 0.358 0.778 0.444 CB 1.052 10 residues pruned to eliminate duplicates Z: 31 22.270 1.999 0.747 0.463 0.900 0.533 CB 1.343 31 residues pruned to eliminate duplicates Z: 26 22.238 2.047 0.771 0.379 0.920 0.640 CB 1.516 26 residues pruned to eliminate duplicates Z: 26 22.153 2.024 0.827 0.336 0.920 0.720 CB 1.559 29 residues pruned to eliminate duplicates Z: 6 3.782 1.345 0.714 0.650 0.800 0.600 CA 0.798 6 residues pruned to eliminate duplicates Z: 26 18.931 2.050 0.686 0.296 0.880 0.520 CB 1.565 26 residues pruned to eliminate duplicates Z: 28 19.584 1.995 0.703 0.331 0.852 0.593 CB 1.568 24 residues pruned to eliminate duplicates Z: 6 3.790 1.407 0.552 0.358 0.800 0.600 CA 1.131 6 residues pruned to eliminate duplicates Z: 22 17.393 1.999 0.566 0.325 0.857 0.571 CB 1.714 22 residues pruned to eliminate duplicates Z: 67 37.926 2.091 0.626 0.448 0.909 0.591 CB 1.594 51 residues pruned to eliminate duplicates Z: 7 8.461 1.777 1.126 0.386 0.833 0.333 CA 1.239 7 residues pruned to eliminate duplicates Z: 36 27.807 2.052 0.867 0.371 0.886 0.514 CA 1.591 36 residues pruned to eliminate duplicates Z: 49 31.200 2.108 0.632 0.377 0.958 0.562 CB 1.558 49 residues pruned to eliminate duplicates Z: 46 31.045 2.126 0.697 0.377 0.933 0.622 CB 1.568 46 residues pruned to eliminate duplicates Z: 19 19.129 2.059 0.661 0.322 1.000 0.722 CA 1.604 19 residues pruned to eliminate duplicates Z: 29 18.419 1.987 0.629 0.366 0.893 0.750 CB 1.390 29 residues pruned to eliminate duplicates Z: 31 20.288 2.058 0.670 0.331 0.867 0.533 CB 1.497 31 residues pruned to eliminate duplicates Z: 21 20.516 1.977 0.759 0.315 1.000 0.650 CB 1.618 21 residues pruned to eliminate duplicates Z: 20 19.083 2.054 0.689 0.350 0.947 0.632 CB 1.567 20 residues pruned to eliminate duplicates Z: 26 20.624 1.981 0.716 0.369 0.920 0.560 CB 1.517 26 residues pruned to eliminate duplicates Z: 51 32.230 2.072 0.748 0.411 0.920 0.640 CB 1.502 51 residues pruned to eliminate duplicates Z: 25 20.272 2.073 0.742 0.333 0.917 0.708 CB 1.500 25 residues pruned to eliminate duplicates Z: 46 31.500 2.071 0.823 0.396 0.911 0.578 CB 1.524 46 residues pruned to eliminate duplicates Z: 91 50.549 2.253 0.679 0.444 0.911 0.578 CA 1.637 91 residues pruned to eliminate duplicates Z: 131 59.905 2.188 0.786 0.421 0.877 0.562 CB 1.665 131 residues pruned to eliminate duplicates Z: 91 47.419 2.237 0.637 0.446 0.856 0.589 CA 1.688 91 residues pruned to eliminate duplicates Z: 34 30.475 2.225 0.712 0.490 0.879 0.606 CB 1.601 34 residues pruned to eliminate duplicates Z: 6 3.742 1.522 0.746 0.409 1.000 0.800 CA 0.693 6 residues pruned to eliminate duplicates Z: 35 26.205 2.213 0.739 0.405 0.824 0.618 CB 1.567 35 residues pruned to eliminate duplicates Z: 31 28.117 2.196 0.745 0.476 0.900 0.633 CB 1.525 31 residues pruned to eliminate duplicates Z: 105 56.517 2.237 0.763 0.443 0.885 0.558 CA 1.685 105 residues pruned to eliminate duplicates Z: 91 48.270 2.246 0.713 0.420 0.856 0.533 CA 1.679 91 residues pruned to eliminate duplicates Z: 34 26.495 2.227 0.720 0.409 0.848 0.606 CB 1.561 34 residues pruned to eliminate duplicates Z: 75 45.243 2.264 0.733 0.383 0.905 0.581 CA 1.676 75 residues pruned to eliminate duplicates Z: 107 51.381 2.239 0.653 0.421 0.868 0.604 CB 1.687 107 residues pruned to eliminate duplicates Z: 90 48.041 2.249 0.668 0.427 0.888 0.562 CA 1.649 90 residues pruned to eliminate duplicates Z: 9 14.547 1.930 0.900 0.540 0.875 0.625 CA 1.541 9 residues pruned to eliminate duplicates Z: 105 55.418 2.224 0.769 0.409 0.894 0.519 CB 1.699 105 residues pruned to eliminate duplicates Z: 105 50.554 2.233 0.679 0.389 0.875 0.452 CA 1.699 105 residues pruned to eliminate duplicates Z: 58 37.922 2.259 0.821 0.404 0.842 0.614 CA 1.605 57 residues pruned to eliminate duplicates Z: 7 10.642 1.981 1.113 0.362 1.000 0.333 CA 1.204 7 residues pruned to eliminate duplicates Z: 103 52.614 2.244 0.750 0.425 0.863 0.608 CA 1.664 103 residues pruned to eliminate duplicates Z: 116 56.908 2.236 0.778 0.404 0.870 0.496 CA 1.697 118 residues pruned to eliminate duplicates Z: 7 10.711 1.841 0.764 0.508 1.000 1.000 CA 1.336 7 residues pruned to eliminate duplicates Z: 37 25.010 2.160 0.729 0.417 0.778 0.528 CB 1.565 37 residues pruned to eliminate duplicates Z: 104 49.951 2.238 0.664 0.420 0.864 0.573 CB 1.663 104 residues pruned to eliminate duplicates Z: 29 30.845 2.216 0.851 0.480 0.893 0.643 CA 1.624 29 residues pruned to eliminate duplicates Z: 16 27.386 2.292 0.971 0.489 0.933 0.667 CB 1.696 16 residues pruned to eliminate duplicates Z: 65 43.002 2.242 0.684 0.436 0.891 0.531 CA 1.708 65 residues pruned to eliminate duplicates Z: 74 44.660 2.265 0.666 0.418 0.863 0.589 CA 1.747 74 residues pruned to eliminate duplicates Z: 119 56.409 2.256 0.727 0.418 0.864 0.559 CB 1.680 119 residues pruned to eliminate duplicates Z: 78 43.859 2.228 0.648 0.415 0.857 0.519 CB 1.737 78 residues pruned to eliminate duplicates Z: 84 36.743 2.113 0.662 0.338 0.819 0.482 CB 1.672 84 residues pruned to eliminate duplicates Z: 99 49.782 2.204 0.779 0.424 0.847 0.592 CB 1.639 99 residues pruned to eliminate duplicates Z: 91 47.223 2.226 0.754 0.399 0.867 0.600 CA 1.636 91 residues pruned to eliminate duplicates Z: 102 57.238 2.276 0.729 0.436 0.921 0.604 CA 1.680 102 residues pruned to eliminate duplicates Z: 91 45.110 2.157 0.761 0.381 0.889 0.533 CA 1.599 91 residues pruned to eliminate duplicates Z: 103 55.078 2.250 0.679 0.427 0.912 0.569 CA 1.709 103 residues pruned to eliminate duplicates Z: 43 26.213 2.182 0.584 0.324 0.857 0.500 CA 1.657 43 residues pruned to eliminate duplicates Z: 104 51.476 2.237 0.684 0.407 0.883 0.505 CA 1.680 104 residues pruned to eliminate duplicates Z: 95 44.382 2.251 0.648 0.379 0.840 0.500 CA 1.671 95 residues pruned to eliminate duplicates Z: 81 42.078 2.216 0.627 0.374 0.875 0.488 CA 1.705 81 residues pruned to eliminate duplicates Z: 106 54.813 2.246 0.780 0.410 0.886 0.552 CA 1.660 106 residues pruned to eliminate duplicates Z: 66 38.941 2.237 0.731 0.394 0.877 0.569 CA 1.591 66 residues pruned to eliminate duplicates Z: 59 41.202 2.273 0.722 0.446 0.897 0.483 CA 1.631 59 residues pruned to eliminate duplicates Z: 77 42.550 2.215 0.685 0.423 0.868 0.474 CA 1.631 77 residues pruned to eliminate duplicates Z: 61 39.215 2.240 0.657 0.411 0.867 0.533 CA 1.727 61 residues pruned to eliminate duplicates Z: 47 36.883 2.250 0.657 0.460 0.913 0.478 CA 1.664 47 residues pruned to eliminate duplicates Z: 93 46.689 2.234 0.659 0.416 0.848 0.522 CA 1.691 93 residues pruned to eliminate duplicates Z: 87 49.241 2.253 0.676 0.432 0.930 0.616 CA 1.622 87 residues pruned to eliminate duplicates Z: 80 43.842 2.176 0.695 0.390 0.873 0.494 CB 1.721 80 residues pruned to eliminate duplicates Z: 62 41.874 2.248 0.738 0.373 0.885 0.459 CA 1.775 62 residues pruned to eliminate duplicates Z: 66 42.174 2.201 0.779 0.400 0.877 0.523 CA 1.694 66 residues pruned to eliminate duplicates Z: 60 43.072 2.249 0.662 0.421 0.949 0.508 CA 1.717 60 residues pruned to eliminate duplicates Z: 103 52.374 2.227 0.706 0.400 0.922 0.578 CA 1.646 103 residues pruned to eliminate duplicates Z: 92 49.485 2.247 0.712 0.419 0.890 0.527 CA 1.649 92 residues pruned to eliminate duplicates Z: 62 31.695 2.155 0.671 0.350 0.820 0.426 CA 1.617 62 residues pruned to eliminate duplicates Z: 74 44.230 2.260 0.640 0.408 0.918 0.479 CA 1.675 74 residues pruned to eliminate duplicates Z: 60 38.756 2.270 0.724 0.393 0.881 0.407 CA 1.639 60 residues pruned to eliminate duplicates Z: 103 53.772 2.281 0.784 0.397 0.863 0.569 CA 1.691 103 residues pruned to eliminate duplicates Z: 92 48.282 2.255 0.687 0.389 0.879 0.495 CA 1.702 92 residues pruned to eliminate duplicates Z: 103 52.965 2.153 0.782 0.425 0.902 0.539 CB 1.637 103 residues pruned to eliminate duplicates Z: 73 45.951 2.243 0.725 0.395 0.917 0.500 CA 1.705 73 residues pruned to eliminate duplicates Z: 42 30.719 2.293 0.731 0.377 0.854 0.390 CA 1.613 42 residues pruned to eliminate duplicates Z: 59 41.728 2.284 0.647 0.436 0.914 0.552 CA 1.703 59 residues pruned to eliminate duplicates Z: 89 52.297 2.267 0.753 0.446 0.932 0.580 CA 1.592 89 residues pruned to eliminate duplicates Z: 105 53.796 2.226 0.684 0.434 0.894 0.548 CB 1.685 105 residues pruned to eliminate duplicates Z: 71 46.577 2.217 0.750 0.443 0.886 0.514 CB 1.719 71 residues pruned to eliminate duplicates Z: 80 48.282 2.215 0.734 0.404 0.911 0.494 CA 1.717 80 residues pruned to eliminate duplicates Z: 38 31.486 2.182 0.656 0.451 0.919 0.486 CA 1.639 38 residues pruned to eliminate duplicates Z: 61 40.690 2.217 0.708 0.393 0.883 0.467 CA 1.759 61 residues pruned to eliminate duplicates Z: 76 42.670 2.247 0.841 0.365 0.867 0.587 CA 1.589 76 residues pruned to eliminate duplicates Z: 45 35.088 2.306 0.767 0.388 0.909 0.523 CA 1.609 45 residues pruned to eliminate duplicates Z: 62 41.411 2.163 0.718 0.467 0.918 0.541 CA 1.607 62 residues pruned to eliminate duplicates Z: 72 44.315 2.227 0.723 0.441 0.887 0.563 CA 1.642 72 residues pruned to eliminate duplicates Z: 103 54.595 2.248 0.794 0.425 0.902 0.529 CA 1.606 103 residues pruned to eliminate duplicates Z: 48 30.773 2.054 0.749 0.422 0.894 0.553 CB 1.516 48 residues pruned to eliminate duplicates Z: 47 36.402 2.165 0.797 0.457 0.848 0.565 CA 1.700 47 residues pruned to eliminate duplicates Z: 77 43.835 2.245 0.646 0.419 0.882 0.579 CA 1.680 77 residues pruned to eliminate duplicates Z: 26 23.329 2.143 0.640 0.467 0.880 0.520 CA 1.561 26 residues pruned to eliminate duplicates Z: 37 35.204 2.179 0.899 0.504 0.861 0.583 CA 1.641 37 residues pruned to eliminate duplicates Z: 68 37.453 2.118 0.703 0.428 0.851 0.552 CB 1.607 68 residues pruned to eliminate duplicates Z: 71 35.725 2.181 0.663 0.381 0.857 0.529 CA 1.559 71 residues pruned to eliminate duplicates Z: 67 41.220 2.175 0.699 0.451 0.894 0.485 CB 1.615 67 residues pruned to eliminate duplicates Z: 90 53.430 2.246 0.797 0.471 0.899 0.584 CA 1.608 89 residues pruned to eliminate duplicates Z: 11 18.886 2.111 0.926 0.603 1.000 0.500 CA 1.331 11 residues pruned to eliminate duplicates Z: 40 35.443 2.284 0.692 0.506 0.872 0.538 CA 1.675 40 residues pruned to eliminate duplicates Z: 108 51.717 2.211 0.752 0.409 0.869 0.551 CA 1.633 108 residues pruned to eliminate duplicates Z: 124 55.498 2.158 0.821 0.399 0.894 0.512 CB 1.583 124 residues pruned to eliminate duplicates Z: 54 42.816 2.202 0.893 0.486 0.868 0.585 CB 1.649 54 residues pruned to eliminate duplicates Z: 60 38.084 2.128 0.787 0.480 0.847 0.610 CB 1.570 60 residues pruned to eliminate duplicates Z: 90 54.772 2.260 0.736 0.466 0.899 0.573 CA 1.704 108 residues pruned to eliminate duplicates Z: 6 6.265 1.728 0.577 0.483 0.800 0.800 N 1.308 6 residues pruned to eliminate duplicates Z: 15 19.725 2.077 0.754 0.479 0.857 0.429 CB 1.725 15 residues pruned to eliminate duplicates Z: 103 56.452 2.253 0.767 0.437 0.892 0.559 CA 1.679 103 residues pruned to eliminate duplicates Z: 104 54.211 2.243 0.758 0.432 0.883 0.534 CA 1.644 104 residues pruned to eliminate duplicates Z: 104 58.855 2.253 0.815 0.451 0.893 0.563 CA 1.669 104 residues pruned to eliminate duplicates Z: 6 3.169 1.478 0.754 0.354 0.600 0.200 CA 1.067 6 residues pruned to eliminate duplicates Z: 12 23.127 2.315 0.846 0.531 0.818 0.545 CA 1.935 12 residues pruned to eliminate duplicates Z: 94 54.250 2.227 0.784 0.452 0.871 0.570 CA 1.707 94 residues pruned to eliminate duplicates Z: 133 55.964 2.174 0.718 0.429 0.879 0.545 CB 1.597 121 residues pruned to eliminate duplicates Z: 8 7.895 1.874 0.555 0.521 0.857 0.571 N 1.170 8 residues pruned to eliminate duplicates Z: 29 38.179 2.285 0.880 0.511 0.929 0.714 CB 1.789 29 residues pruned to eliminate duplicates Z: 91 50.059 2.242 0.775 0.425 0.844 0.600 CA 1.697 91 residues pruned to eliminate duplicates Z: 18 27.809 2.264 0.819 0.512 1.000 0.529 CB 1.618 18 residues pruned to eliminate duplicates Z: 33 22.532 1.911 0.746 0.468 0.906 0.406 CB 1.362 33 residues pruned to eliminate duplicates Z: 19 21.074 2.139 0.925 0.488 0.778 0.611 CA 1.570 19 residues pruned to eliminate duplicates Z: 31 35.080 2.220 0.837 0.500 0.900 0.567 CB 1.746 31 residues pruned to eliminate duplicates Z: 31 25.001 1.981 0.925 0.504 0.933 0.567 CB 1.278 31 residues pruned to eliminate duplicates Z: 19 23.917 2.229 0.855 0.474 0.889 0.667 CB 1.575 19 residues pruned to eliminate duplicates Z: 44 30.787 2.058 0.668 0.438 0.907 0.512 CB 1.608 44 residues pruned to eliminate duplicates Z: 19 30.756 2.227 1.059 0.539 0.944 0.611 CB 1.611 19 residues pruned to eliminate duplicates Z: 18 27.409 2.278 0.931 0.537 0.941 0.706 CB 1.548 18 residues pruned to eliminate duplicates Z: 17 29.775 2.294 0.857 0.537 0.938 0.812 CA 1.798 17 residues pruned to eliminate duplicates Z: 17 34.418 2.326 1.015 0.548 1.000 0.750 CB 1.752 17 residues pruned to eliminate duplicates Z: 43 28.336 2.015 0.938 0.365 0.929 0.476 CB 1.394 47 residues pruned to eliminate duplicates 293 residues left after pruning, divided into chains as follows: A: 148 B: 145 CC for partial structure against native data = 41.60 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.760, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.926, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.951, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.972, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.977, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.983, Connect. = 0.814 for dens.mod. cycle 7 = 0.300, Contrast = 0.983, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.983, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.981, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1812 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 410 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.147 1.995 0.366 0.723 0.857 0.571 N 1.607 B: 104 55.277 2.202 0.766 0.424 0.913 0.563 CB 1.661 8 residues pruned to eliminate duplicates C: 7 11.480 2.165 0.271 0.765 0.833 0.667 CA 1.615 7 residues pruned to eliminate duplicates D: 8 9.802 1.746 0.826 0.459 0.857 0.714 O 1.415 E: 64 37.581 2.200 0.714 0.445 0.825 0.492 CB 1.610 F: 102 42.967 2.122 0.651 0.404 0.861 0.525 CB 1.566 64 residues pruned to eliminate duplicates G: 25 19.874 2.325 0.416 0.421 0.792 0.500 CA 1.689 25 residues pruned to eliminate duplicates H: 118 57.520 2.220 0.805 0.444 0.863 0.487 CB 1.629 74 residues pruned to eliminate duplicates I: 7 6.979 1.490 0.880 0.665 0.833 0.500 CA 1.047 7 residues pruned to eliminate duplicates J: 87 41.443 2.177 0.669 0.395 0.837 0.547 CB 1.642 87 residues pruned to eliminate duplicates K: 6 5.989 1.897 0.566 0.647 0.600 0.400 CB 1.310 L: 37 27.012 2.049 0.642 0.481 0.917 0.722 CB 1.488 37 residues pruned to eliminate duplicates M: 85 52.367 2.239 0.814 0.484 0.869 0.619 CB 1.646 107 residues pruned to eliminate duplicates N: 6 3.665 1.577 0.334 0.557 0.600 0.600 O 1.228 6 residues pruned to eliminate duplicates O: 21 16.401 1.909 0.620 0.411 0.900 0.650 CB 1.446 P: 56 39.406 2.185 0.702 0.434 0.873 0.545 CB 1.754 56 residues pruned to eliminate duplicates Q: 104 53.683 2.183 0.757 0.416 0.922 0.621 CB 1.632 104 residues pruned to eliminate duplicates R: 105 50.893 2.204 0.749 0.431 0.865 0.548 CB 1.608 106 residues pruned to eliminate duplicates S: 18 16.390 2.085 0.781 0.380 0.824 0.471 CB 1.477 18 residues pruned to eliminate duplicates T: 121 53.952 2.212 0.719 0.410 0.875 0.542 CA 1.626 121 residues pruned to eliminate duplicates U: 19 26.498 2.135 1.110 0.488 0.944 0.667 CB 1.485 V: 46 28.421 2.182 0.711 0.409 0.822 0.444 CB 1.519 46 residues pruned to eliminate duplicates W: 105 49.336 2.170 0.746 0.441 0.904 0.606 CB 1.501 96 residues pruned to eliminate duplicates X: 70 45.160 2.235 0.661 0.399 0.942 0.609 CB 1.728 70 residues pruned to eliminate duplicates Y: 6 7.804 1.560 0.641 0.801 1.000 0.800 N 1.048 6 residues pruned to eliminate duplicates Z: 12 21.614 2.234 0.700 0.570 0.909 0.545 CB 1.764 12 residues pruned to eliminate duplicates Z: 18 24.187 2.192 1.030 0.476 0.824 0.588 CA 1.639 18 residues pruned to eliminate duplicates Z: 7 11.057 1.753 1.328 0.745 0.833 0.833 CA 1.066 7 residues pruned to eliminate duplicates Z: 6 10.102 1.983 0.892 0.762 0.800 0.800 CA 1.194 6 residues pruned to eliminate duplicates Z: 148 65.165 2.208 0.787 0.438 0.884 0.599 CB 1.642 130 residues pruned to eliminate duplicates Z: 17 26.637 2.225 1.018 0.555 0.875 0.750 CB 1.606 17 residues pruned to eliminate duplicates Z: 31 31.203 2.217 0.875 0.446 0.900 0.667 CB 1.609 31 residues pruned to eliminate duplicates Z: 36 35.605 2.237 0.665 0.571 0.943 0.686 CA 1.600 36 residues pruned to eliminate duplicates Z: 10 19.238 2.017 0.844 0.710 1.000 0.667 CB 1.425 10 residues pruned to eliminate duplicates Z: 66 40.167 2.197 0.771 0.401 0.892 0.615 CA 1.592 65 residues pruned to eliminate duplicates Z: 9 3.735 1.822 0.746 0.208 0.750 0.375 CB 0.782 Z: 60 41.227 2.227 0.660 0.448 0.915 0.593 CB 1.673 60 residues pruned to eliminate duplicates Z: 13 20.131 1.909 0.756 0.690 0.917 0.750 CB 1.589 Z: 6 4.006 1.270 0.470 0.754 0.800 0.600 N 0.956 6 residues pruned to eliminate duplicates Z: 80 44.391 2.270 0.682 0.414 0.861 0.570 CA 1.663 80 residues pruned to eliminate duplicates Z: 101 54.567 2.207 0.752 0.455 0.890 0.610 CB 1.661 104 residues pruned to eliminate duplicates Z: 6 7.482 1.349 0.954 0.842 1.000 0.800 C 0.946 6 residues pruned to eliminate duplicates Z: 103 53.684 2.183 0.781 0.439 0.902 0.549 CB 1.613 103 residues pruned to eliminate duplicates Z: 31 17.237 1.922 0.681 0.428 0.933 0.467 CB 1.125 24 residues pruned to eliminate duplicates Z: 44 28.666 2.098 0.728 0.388 0.907 0.535 CB 1.497 44 residues pruned to eliminate duplicates Z: 9 13.581 1.893 0.422 0.825 1.000 0.875 CA 1.346 9 residues pruned to eliminate duplicates Z: 35 20.296 1.987 0.555 0.440 0.824 0.647 CB 1.456 35 residues pruned to eliminate duplicates Z: 75 48.033 2.159 0.771 0.490 0.919 0.608 CB 1.605 75 residues pruned to eliminate duplicates Z: 90 48.306 2.199 0.671 0.416 0.910 0.551 CB 1.670 90 residues pruned to eliminate duplicates Z: 46 26.814 2.160 0.629 0.379 0.867 0.511 CB 1.491 46 residues pruned to eliminate duplicates Z: 7 11.256 2.178 0.173 0.760 0.833 0.667 CA 1.713 7 residues pruned to eliminate duplicates Z: 9 11.054 2.138 0.740 0.456 0.875 0.750 CA 1.255 9 residues pruned to eliminate duplicates Z: 60 42.808 2.244 0.681 0.439 0.915 0.576 CB 1.719 60 residues pruned to eliminate duplicates Z: 108 49.835 2.208 0.716 0.438 0.841 0.533 CB 1.612 106 residues pruned to eliminate duplicates Z: 20 14.366 1.879 1.035 0.405 0.684 0.526 CB 1.391 20 residues pruned to eliminate duplicates Z: 61 46.584 2.203 0.750 0.491 0.950 0.633 CB 1.658 61 residues pruned to eliminate duplicates Z: 31 20.510 1.933 0.638 0.326 0.967 0.500 CB 1.482 38 residues pruned to eliminate duplicates Z: 8 11.218 1.717 1.124 0.734 1.000 0.286 CA 0.942 8 residues pruned to eliminate duplicates Z: 95 52.341 2.180 0.746 0.446 0.883 0.670 CB 1.698 95 residues pruned to eliminate duplicates Z: 6 9.681 2.030 0.576 0.800 1.000 0.400 CA 1.041 6 residues pruned to eliminate duplicates Z: 113 58.125 2.211 0.823 0.432 0.911 0.616 CB 1.605 113 residues pruned to eliminate duplicates Z: 29 26.043 2.161 0.698 0.445 0.893 0.643 CA 1.590 29 residues pruned to eliminate duplicates Z: 23 14.215 1.881 0.706 0.293 0.864 0.500 CB 1.379 25 residues pruned to eliminate duplicates Z: 35 22.917 1.969 0.655 0.365 0.912 0.588 CB 1.529 35 residues pruned to eliminate duplicates Z: 107 54.267 2.210 0.776 0.444 0.877 0.557 CB 1.621 107 residues pruned to eliminate duplicates Z: 61 47.651 2.216 0.738 0.454 1.000 0.617 CA 1.673 61 residues pruned to eliminate duplicates Z: 44 35.603 2.263 0.734 0.430 0.907 0.651 CB 1.639 46 residues pruned to eliminate duplicates Z: 14 15.176 2.149 0.960 0.361 0.769 0.462 CA 1.509 14 residues pruned to eliminate duplicates Z: 118 57.173 2.241 0.740 0.420 0.880 0.530 CB 1.673 118 residues pruned to eliminate duplicates Z: 6 7.777 1.937 0.270 0.832 0.800 0.800 CA 1.327 6 residues pruned to eliminate duplicates Z: 53 47.515 2.172 0.913 0.491 0.962 0.596 CB 1.664 53 residues pruned to eliminate duplicates Z: 6 5.431 1.987 0.459 0.335 0.800 0.400 N 1.256 6 residues pruned to eliminate duplicates Z: 7 10.943 2.011 -0.015 0.905 1.000 0.833 CA 1.604 7 residues pruned to eliminate duplicates Z: 56 39.044 2.252 0.792 0.418 0.891 0.655 CA 1.594 56 residues pruned to eliminate duplicates Z: 7 4.973 1.983 1.017 0.399 0.667 0.667 CB 0.847 Z: 29 27.313 2.146 0.887 0.468 0.929 0.464 CB 1.417 29 residues pruned to eliminate duplicates Z: 6 14.756 1.945 1.014 0.619 1.000 0.800 CA 1.507 Z: 43 31.311 2.169 0.764 0.406 0.881 0.690 CA 1.582 43 residues pruned to eliminate duplicates Z: 44 31.926 2.103 0.927 0.403 0.907 0.558 CB 1.466 44 residues pruned to eliminate duplicates Z: 79 45.217 2.200 0.692 0.429 0.923 0.577 CB 1.604 79 residues pruned to eliminate duplicates Z: 6 5.637 1.869 0.330 0.336 0.800 0.600 CB 1.517 Z: 47 23.154 1.958 0.641 0.407 0.891 0.522 CB 1.314 47 residues pruned to eliminate duplicates Z: 48 38.899 2.232 0.764 0.477 0.872 0.553 CB 1.691 48 residues pruned to eliminate duplicates Z: 46 35.899 2.139 0.820 0.435 0.956 0.511 CB 1.538 55 residues pruned to eliminate duplicates Z: 18 30.401 2.189 1.224 0.501 0.941 0.588 CB 1.607 18 residues pruned to eliminate duplicates Z: 15 12.854 2.009 0.816 0.417 0.714 0.429 CB 1.438 15 residues pruned to eliminate duplicates Z: 16 15.852 1.924 0.924 0.461 0.867 0.600 CB 1.328 7 residues pruned to eliminate duplicates Z: 6 2.566 1.693 0.535 0.100 0.600 0.200 C 1.227 Z: 104 50.802 2.187 0.707 0.400 0.893 0.553 CB 1.669 104 residues pruned to eliminate duplicates Z: 7 12.878 2.120 0.330 0.729 0.833 0.500 N 1.821 7 residues pruned to eliminate duplicates Z: 8 22.128 2.150 0.967 0.849 1.000 0.571 CB 1.466 8 residues pruned to eliminate duplicates Z: 26 24.250 2.241 0.612 0.380 0.920 0.520 CB 1.659 26 residues pruned to eliminate duplicates Z: 68 44.524 2.277 0.696 0.428 0.881 0.552 CA 1.722 68 residues pruned to eliminate duplicates Z: 9 11.446 1.838 0.653 0.628 0.875 0.750 CB 1.350 8 residues pruned to eliminate duplicates Z: 7 3.222 1.195 0.644 0.803 0.667 0.667 N 0.770 7 residues pruned to eliminate duplicates Z: 9 8.833 1.778 0.550 0.517 0.875 0.750 CB 1.273 Z: 6 10.613 1.479 1.069 0.844 1.000 0.800 CA 1.154 Z: 10 15.941 1.833 0.437 0.856 1.000 0.889 CA 1.488 10 residues pruned to eliminate duplicates Z: 6 4.959 1.908 -0.225 0.673 1.000 0.800 CB 1.279 Z: 6 6.611 1.820 0.656 0.473 1.000 0.800 CB 1.008 Z: 117 57.379 2.253 0.758 0.416 0.879 0.586 CA 1.670 117 residues pruned to eliminate duplicates Z: 7 4.023 1.780 0.217 0.461 0.667 0.667 CB 1.184 Z: 104 50.621 2.235 0.681 0.434 0.845 0.563 CA 1.682 104 residues pruned to eliminate duplicates Z: 11 10.807 1.691 0.593 0.814 0.900 0.800 CA 1.072 11 residues pruned to eliminate duplicates Z: 58 29.414 2.113 0.780 0.362 0.842 0.561 CB 1.427 58 residues pruned to eliminate duplicates Z: 6 11.544 1.888 1.092 0.717 0.800 0.600 CA 1.342 5 residues pruned to eliminate duplicates Z: 9 17.817 2.061 1.062 0.735 1.000 0.625 CB 1.200 9 residues pruned to eliminate duplicates Z: 38 23.271 2.076 0.792 0.396 0.811 0.595 CB 1.415 38 residues pruned to eliminate duplicates Z: 19 14.287 1.957 0.950 0.332 0.778 0.389 CA 1.363 19 residues pruned to eliminate duplicates Z: 49 34.354 2.106 0.792 0.386 0.958 0.562 CB 1.548 47 residues pruned to eliminate duplicates Z: 103 55.218 2.206 0.758 0.433 0.902 0.618 CB 1.676 103 residues pruned to eliminate duplicates Z: 104 48.630 2.173 0.678 0.406 0.893 0.524 CB 1.623 103 residues pruned to eliminate duplicates Z: 102 47.426 2.164 0.663 0.414 0.891 0.574 CB 1.609 102 residues pruned to eliminate duplicates Z: 92 51.179 2.229 0.782 0.445 0.890 0.560 CB 1.606 92 residues pruned to eliminate duplicates Z: 8 10.533 1.932 0.357 0.818 1.000 0.857 CA 1.151 8 residues pruned to eliminate duplicates Z: 9 13.394 2.071 0.484 0.838 1.000 0.875 CA 1.152 9 residues pruned to eliminate duplicates Z: 7 9.188 1.589 1.142 0.735 0.833 0.500 CA 1.071 7 residues pruned to eliminate duplicates Z: 12 11.421 1.935 0.583 0.516 0.818 0.545 CB 1.352 12 residues pruned to eliminate duplicates Z: 10 4.236 1.628 0.480 0.377 0.667 0.444 O 1.002 Z: 32 20.016 2.049 0.758 0.422 0.839 0.645 CB 1.291 32 residues pruned to eliminate duplicates Z: 81 46.368 2.228 0.711 0.416 0.887 0.562 CB 1.673 81 residues pruned to eliminate duplicates Z: 33 23.845 2.081 0.615 0.389 0.906 0.688 CB 1.557 33 residues pruned to eliminate duplicates Z: 97 42.268 2.127 0.770 0.369 0.844 0.490 CB 1.562 97 residues pruned to eliminate duplicates Z: 18 23.985 2.181 0.773 0.512 0.882 0.647 CB 1.685 18 residues pruned to eliminate duplicates Z: 6 4.938 1.986 -0.038 0.613 0.800 0.600 CB 1.298 Z: 19 20.475 2.142 0.480 0.581 0.944 0.667 CA 1.492 19 residues pruned to eliminate duplicates Z: 7 8.411 1.998 0.579 0.719 0.833 0.833 CB 1.072 8 residues pruned to eliminate duplicates Z: 133 61.413 2.181 0.786 0.433 0.924 0.538 CB 1.592 133 residues pruned to eliminate duplicates Z: 51 33.355 2.217 0.681 0.408 0.920 0.600 CB 1.516 51 residues pruned to eliminate duplicates Z: 119 52.451 2.240 0.700 0.420 0.839 0.542 CB 1.644 119 residues pruned to eliminate duplicates Z: 101 57.356 2.225 0.764 0.430 0.940 0.660 CB 1.671 101 residues pruned to eliminate duplicates Z: 9 5.194 1.678 0.303 0.521 0.875 0.750 CB 0.940 Z: 49 31.557 2.107 0.702 0.402 0.938 0.521 CB 1.502 49 residues pruned to eliminate duplicates Z: 50 29.707 2.151 0.661 0.398 0.816 0.490 CA 1.621 50 residues pruned to eliminate duplicates Z: 30 21.554 2.038 0.762 0.373 0.862 0.448 CB 1.481 30 residues pruned to eliminate duplicates Z: 34 30.863 2.161 0.921 0.434 0.879 0.545 CB 1.576 34 residues pruned to eliminate duplicates Z: 6 2.234 1.725 -0.234 0.583 0.600 0.600 CB 1.163 Z: 7 6.459 1.428 0.407 0.823 1.000 0.833 CB 0.992 7 residues pruned to eliminate duplicates Z: 89 44.300 2.145 0.732 0.377 0.886 0.580 CB 1.636 89 residues pruned to eliminate duplicates Z: 8 4.578 1.774 0.294 0.434 0.571 0.571 CB 1.412 Z: 50 27.251 2.198 0.637 0.342 0.796 0.469 CB 1.614 50 residues pruned to eliminate duplicates Z: 7 9.845 1.606 1.140 0.690 0.833 0.833 CA 1.179 7 residues pruned to eliminate duplicates Z: 31 31.010 2.200 0.929 0.464 0.833 0.567 CB 1.661 31 residues pruned to eliminate duplicates Z: 101 61.140 2.220 0.857 0.454 0.940 0.620 CB 1.653 102 residues pruned to eliminate duplicates Z: 106 53.387 2.172 0.711 0.428 0.924 0.543 CB 1.634 106 residues pruned to eliminate duplicates Z: 13 6.132 1.702 0.398 0.496 0.833 0.333 CB 0.896 13 residues pruned to eliminate duplicates Z: 25 14.977 1.896 0.673 0.397 0.792 0.500 CB 1.358 25 residues pruned to eliminate duplicates Z: 27 23.621 2.105 0.720 0.373 0.962 0.692 CB 1.525 27 residues pruned to eliminate duplicates Z: 12 6.785 1.847 0.623 0.364 0.636 0.455 CB 1.242 Z: 32 25.078 2.080 0.706 0.427 0.839 0.581 CB 1.632 33 residues pruned to eliminate duplicates Z: 11 22.991 1.924 0.762 0.767 1.000 0.800 O 1.692 13 residues pruned to eliminate duplicates Z: 12 13.566 2.157 0.591 0.397 0.909 0.636 CA 1.461 12 residues pruned to eliminate duplicates Z: 74 51.583 2.246 0.774 0.482 0.918 0.616 CB 1.681 74 residues pruned to eliminate duplicates Z: 61 38.247 2.198 0.675 0.421 0.883 0.517 CA 1.648 61 residues pruned to eliminate duplicates Z: 56 47.064 2.180 0.748 0.519 0.982 0.655 CA 1.664 56 residues pruned to eliminate duplicates Z: 6 5.097 1.614 0.131 0.560 1.000 1.000 CB 1.178 6 residues pruned to eliminate duplicates Z: 125 50.000 2.130 0.671 0.438 0.863 0.532 CB 1.558 125 residues pruned to eliminate duplicates Z: 82 43.112 2.236 0.678 0.433 0.877 0.593 CA 1.561 82 residues pruned to eliminate duplicates Z: 7 8.369 1.645 0.980 0.560 1.000 0.667 CB 0.989 7 residues pruned to eliminate duplicates Z: 59 44.178 2.110 0.810 0.492 0.948 0.569 CA 1.616 59 residues pruned to eliminate duplicates Z: 31 19.450 2.069 0.710 0.314 0.833 0.633 CB 1.480 31 residues pruned to eliminate duplicates Z: 50 29.184 2.053 0.838 0.379 0.898 0.551 CB 1.399 50 residues pruned to eliminate duplicates Z: 38 30.430 2.181 0.594 0.461 0.892 0.541 CB 1.678 38 residues pruned to eliminate duplicates Z: 8 7.749 1.791 0.704 0.487 0.857 0.429 CB 1.135 8 residues pruned to eliminate duplicates Z: 80 43.010 2.224 0.652 0.418 0.848 0.620 CA 1.692 80 residues pruned to eliminate duplicates Z: 77 50.941 2.242 0.784 0.451 0.947 0.579 CB 1.623 77 residues pruned to eliminate duplicates Z: 74 47.115 2.274 0.721 0.451 0.863 0.534 CA 1.716 74 residues pruned to eliminate duplicates Z: 30 22.173 2.144 0.549 0.438 0.862 0.552 CB 1.532 31 residues pruned to eliminate duplicates Z: 45 30.973 2.098 0.866 0.379 0.932 0.500 CB 1.455 45 residues pruned to eliminate duplicates Z: 10 3.673 1.633 0.554 0.248 0.778 0.333 CB 0.830 Z: 103 53.295 2.244 0.738 0.450 0.873 0.588 CA 1.632 103 residues pruned to eliminate duplicates Z: 118 55.084 2.184 0.720 0.422 0.889 0.547 CA 1.654 118 residues pruned to eliminate duplicates Z: 31 17.845 1.954 0.692 0.405 0.833 0.467 CB 1.306 31 residues pruned to eliminate duplicates Z: 35 31.172 2.131 0.734 0.476 0.882 0.647 CB 1.681 35 residues pruned to eliminate duplicates Z: 14 14.013 2.112 0.524 0.359 0.923 0.462 CB 1.523 11 residues pruned to eliminate duplicates Z: 91 49.664 2.240 0.678 0.425 0.900 0.556 CA 1.673 91 residues pruned to eliminate duplicates Z: 99 51.715 2.189 0.714 0.458 0.898 0.561 CB 1.618 99 residues pruned to eliminate duplicates Z: 46 28.295 2.139 0.803 0.345 0.867 0.644 CA 1.493 46 residues pruned to eliminate duplicates Z: 19 22.819 2.209 0.837 0.459 0.889 0.611 CB 1.555 19 residues pruned to eliminate duplicates Z: 9 6.128 1.580 0.727 0.594 0.750 0.625 CB 0.967 Z: 50 27.840 2.152 0.637 0.411 0.857 0.449 CB 1.447 49 residues pruned to eliminate duplicates Z: 16 12.749 1.985 0.406 0.371 0.933 0.533 CB 1.450 15 residues pruned to eliminate duplicates Z: 64 45.803 2.253 0.817 0.398 0.952 0.571 CA 1.649 64 residues pruned to eliminate duplicates Z: 8 8.221 1.881 0.368 0.609 1.000 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 43 30.138 2.116 0.752 0.413 0.905 0.524 CB 1.519 43 residues pruned to eliminate duplicates Z: 22 12.701 1.886 0.523 0.319 0.905 0.524 CA 1.301 22 residues pruned to eliminate duplicates Z: 8 10.441 1.977 0.774 0.486 1.000 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 20 9.222 1.805 0.404 0.348 0.947 0.421 CB 1.039 20 residues pruned to eliminate duplicates Z: 104 52.308 2.226 0.746 0.420 0.893 0.563 CA 1.614 104 residues pruned to eliminate duplicates Z: 6 3.905 1.547 1.161 0.297 0.600 0.400 CA 1.092 6 residues pruned to eliminate duplicates Z: 56 41.673 2.132 0.747 0.528 0.927 0.564 CA 1.583 56 residues pruned to eliminate duplicates Z: 74 43.613 2.249 0.715 0.398 0.849 0.521 CB 1.736 74 residues pruned to eliminate duplicates Z: 34 16.431 2.083 0.449 0.407 0.667 0.545 CA 1.568 34 residues pruned to eliminate duplicates Z: 11 6.389 1.857 0.479 0.354 0.700 0.400 CB 1.231 17 residues pruned to eliminate duplicates Z: 19 28.253 2.102 0.855 0.644 0.944 0.611 CB 1.580 19 residues pruned to eliminate duplicates Z: 11 15.284 1.720 0.679 0.863 1.000 1.000 CA 1.228 11 residues pruned to eliminate duplicates Z: 66 35.413 2.079 0.646 0.422 0.892 0.508 CB 1.561 66 residues pruned to eliminate duplicates Z: 101 46.463 2.191 0.717 0.405 0.870 0.590 CB 1.568 101 residues pruned to eliminate duplicates Z: 6 11.484 1.709 0.584 0.870 1.000 0.800 CB 1.386 6 residues pruned to eliminate duplicates Z: 6 6.225 1.820 0.586 0.739 0.800 0.800 CA 0.973 6 residues pruned to eliminate duplicates Z: 14 16.095 2.052 0.668 0.494 0.846 0.615 CB 1.550 14 residues pruned to eliminate duplicates Z: 10 4.122 1.643 0.158 0.393 0.778 0.556 CB 1.040 Z: 75 42.857 2.174 0.732 0.453 0.878 0.568 CB 1.580 75 residues pruned to eliminate duplicates Z: 6 3.157 1.392 0.260 0.725 0.800 0.800 CB 0.822 Z: 7 3.337 1.666 -0.149 0.709 1.000 0.667 CB 0.795 Z: 32 28.122 2.086 0.757 0.484 0.871 0.645 CB 1.608 32 residues pruned to eliminate duplicates Z: 104 56.995 2.238 0.792 0.439 0.893 0.573 CB 1.669 104 residues pruned to eliminate duplicates Z: 58 33.572 2.113 0.827 0.429 0.825 0.561 CB 1.503 58 residues pruned to eliminate duplicates Z: 7 3.680 1.848 -0.114 0.518 0.833 0.333 CB 1.083 Z: 33 18.637 2.049 0.577 0.419 0.750 0.500 CA 1.480 33 residues pruned to eliminate duplicates Z: 13 12.014 1.967 0.731 0.386 0.833 0.500 CB 1.380 13 residues pruned to eliminate duplicates Z: 102 54.308 2.198 0.778 0.436 0.891 0.614 CB 1.659 102 residues pruned to eliminate duplicates Z: 18 18.369 2.031 0.639 0.398 0.941 0.706 CA 1.583 18 residues pruned to eliminate duplicates Z: 14 16.992 1.953 0.358 0.686 0.923 0.462 CA 1.622 14 residues pruned to eliminate duplicates Z: 12 10.838 2.202 0.650 0.243 0.818 0.636 CA 1.480 12 residues pruned to eliminate duplicates Z: 8 6.684 1.587 0.458 0.590 0.857 0.571 CB 1.169 Z: 33 30.411 2.201 0.705 0.465 0.938 0.625 CB 1.583 33 residues pruned to eliminate duplicates Z: 18 21.048 2.064 1.076 0.510 0.824 0.647 CB 1.433 18 residues pruned to eliminate duplicates Z: 12 9.689 1.840 0.872 0.429 0.818 0.364 CB 1.115 Z: 34 23.032 2.008 0.586 0.426 0.879 0.606 CB 1.548 34 residues pruned to eliminate duplicates Z: 26 14.495 1.925 0.501 0.369 0.920 0.560 CB 1.255 26 residues pruned to eliminate duplicates Z: 7 2.230 1.751 -0.088 0.497 0.667 0.500 CB 0.858 Z: 9 3.453 1.648 0.167 0.259 1.000 0.375 CB 0.835 9 residues pruned to eliminate duplicates Z: 19 25.275 2.125 0.949 0.500 0.889 0.556 CB 1.618 19 residues pruned to eliminate duplicates Z: 10 15.285 1.782 0.873 0.753 0.889 0.556 CB 1.370 10 residues pruned to eliminate duplicates Z: 13 5.744 1.831 0.227 0.330 0.750 0.500 CB 1.186 13 residues pruned to eliminate duplicates Z: 24 18.413 2.166 0.418 0.343 0.957 0.391 CB 1.551 24 residues pruned to eliminate duplicates Z: 40 30.954 2.248 0.640 0.358 0.897 0.538 CA 1.746 40 residues pruned to eliminate duplicates Z: 10 5.357 1.654 0.387 0.453 0.778 0.778 CB 1.051 10 residues pruned to eliminate duplicates Z: 7 11.259 2.007 0.109 0.864 1.000 0.667 N 1.514 7 residues pruned to eliminate duplicates Z: 6 10.360 1.637 0.564 0.847 1.000 0.800 CA 1.344 6 residues pruned to eliminate duplicates Z: 10 5.537 1.677 0.211 0.276 0.778 0.667 C 1.504 Z: 13 9.170 1.760 0.881 0.308 0.667 0.583 CA 1.485 14 residues pruned to eliminate duplicates Z: 7 3.069 1.682 -0.058 0.456 0.833 0.500 CB 0.991 Z: 83 45.141 2.211 0.664 0.441 0.902 0.683 CB 1.595 83 residues pruned to eliminate duplicates Z: 20 15.343 2.064 0.516 0.429 0.842 0.526 CA 1.438 20 residues pruned to eliminate duplicates Z: 25 22.973 2.024 0.485 0.540 0.958 0.708 CB 1.565 25 residues pruned to eliminate duplicates Z: 44 28.530 2.122 0.743 0.384 0.930 0.465 CB 1.431 44 residues pruned to eliminate duplicates Z: 8 4.316 1.744 0.416 0.348 0.714 0.571 CB 1.091 8 residues pruned to eliminate duplicates Z: 9 16.795 2.057 0.699 0.789 1.000 0.750 CA 1.318 9 residues pruned to eliminate duplicates Z: 11 10.136 1.673 0.513 0.810 0.900 0.700 CA 1.074 11 residues pruned to eliminate duplicates Z: 32 24.457 2.124 0.675 0.414 0.839 0.484 CB 1.611 32 residues pruned to eliminate duplicates Z: 8 2.320 1.679 0.102 0.219 0.571 0.571 CB 1.154 5 residues pruned to eliminate duplicates Z: 9 3.928 1.504 0.127 0.279 0.875 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 6 3.615 1.731 -0.003 0.603 0.800 0.400 CB 1.062 Z: 55 31.337 2.054 0.814 0.334 0.907 0.519 CB 1.511 55 residues pruned to eliminate duplicates Z: 11 5.602 1.708 0.352 0.336 0.700 0.400 CB 1.310 Z: 8 4.587 1.790 0.245 0.497 0.857 0.571 CB 0.911 Z: 24 17.808 2.132 0.715 0.308 0.870 0.522 CA 1.444 24 residues pruned to eliminate duplicates Z: 116 54.522 2.185 0.730 0.422 0.896 0.557 CB 1.628 116 residues pruned to eliminate duplicates Z: 33 19.783 1.900 0.837 0.399 0.750 0.438 CB 1.487 33 residues pruned to eliminate duplicates Z: 29 27.981 2.092 0.951 0.428 0.929 0.607 CB 1.504 29 residues pruned to eliminate duplicates Z: 6 2.570 1.252 0.503 0.286 1.000 0.600 CB 0.777 Z: 12 17.838 1.872 0.836 0.604 0.909 0.727 N 1.559 12 residues pruned to eliminate duplicates Z: 11 9.117 1.651 0.723 0.432 0.800 0.600 O 1.359 11 residues pruned to eliminate duplicates Z: 10 3.694 1.562 0.188 0.399 0.778 0.444 CB 0.949 Z: 16 6.153 1.717 0.455 0.406 0.733 0.533 CB 0.958 16 residues pruned to eliminate duplicates Z: 7 3.032 1.513 0.440 0.243 0.833 0.500 CB 0.918 Z: 32 29.102 2.199 0.791 0.427 0.903 0.710 CA 1.584 32 residues pruned to eliminate duplicates Z: 29 18.738 2.043 0.761 0.417 0.786 0.536 CB 1.367 29 residues pruned to eliminate duplicates Z: 54 37.160 2.184 0.592 0.487 0.906 0.585 CA 1.642 54 residues pruned to eliminate duplicates Z: 80 45.246 2.227 0.726 0.416 0.886 0.582 CA 1.631 80 residues pruned to eliminate duplicates Z: 17 8.885 1.798 0.628 0.407 0.812 0.562 CB 1.029 Z: 103 52.963 2.231 0.732 0.421 0.892 0.598 CB 1.652 103 residues pruned to eliminate duplicates Z: 10 8.023 1.649 0.575 0.518 0.889 0.889 CB 1.138 10 residues pruned to eliminate duplicates Z: 10 13.388 1.995 0.705 0.583 0.889 0.556 CA 1.363 10 residues pruned to eliminate duplicates Z: 44 27.887 2.221 0.655 0.362 0.837 0.512 CA 1.603 44 residues pruned to eliminate duplicates Z: 92 53.120 2.232 0.764 0.458 0.934 0.615 CA 1.581 91 residues pruned to eliminate duplicates Z: 10 14.629 1.843 0.860 0.753 1.000 0.667 CA 1.135 10 residues pruned to eliminate duplicates Z: 6 10.100 1.648 0.646 0.700 1.000 0.400 CB 1.388 6 residues pruned to eliminate duplicates Z: 51 29.199 2.121 0.793 0.374 0.860 0.480 CA 1.445 51 residues pruned to eliminate duplicates Z: 13 4.925 1.806 0.556 0.424 0.750 0.417 CB 0.730 Z: 68 40.318 2.280 0.774 0.378 0.851 0.567 CA 1.630 69 residues pruned to eliminate duplicates Z: 15 7.121 1.739 0.521 0.345 0.714 0.571 CB 1.192 15 residues pruned to eliminate duplicates Z: 14 9.437 1.892 0.238 0.538 0.923 0.615 CB 1.166 14 residues pruned to eliminate duplicates Z: 6 9.351 1.650 0.580 0.825 1.000 0.600 CA 1.211 6 residues pruned to eliminate duplicates Z: 105 49.206 2.218 0.765 0.398 0.865 0.519 CB 1.587 105 residues pruned to eliminate duplicates Z: 32 22.582 1.987 0.613 0.377 1.000 0.452 CB 1.442 47 residues pruned to eliminate duplicates Z: 6 6.947 1.543 0.782 0.557 1.000 1.000 CB 1.069 Z: 56 40.477 2.138 0.876 0.414 0.927 0.509 CB 1.605 56 residues pruned to eliminate duplicates Z: 51 33.107 2.094 0.741 0.432 0.900 0.520 CB 1.531 51 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.503 1.732 0.346 0.370 0.800 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 30 22.987 2.115 0.629 0.412 0.897 0.552 CA 1.516 30 residues pruned to eliminate duplicates Z: 30 24.162 2.127 0.535 0.429 0.931 0.448 CB 1.590 30 residues pruned to eliminate duplicates Z: 30 23.911 2.117 0.633 0.438 0.862 0.552 CA 1.589 30 residues pruned to eliminate duplicates Z: 6 5.712 1.776 -0.134 0.767 1.000 0.800 CA 1.311 6 residues pruned to eliminate duplicates Z: 117 53.893 2.178 0.671 0.413 0.897 0.534 CB 1.680 117 residues pruned to eliminate duplicates Z: 29 23.731 2.154 0.657 0.418 0.857 0.571 CB 1.596 29 residues pruned to eliminate duplicates Z: 24 22.910 2.135 0.605 0.468 0.870 0.652 CB 1.657 24 residues pruned to eliminate duplicates Z: 37 22.760 2.092 0.635 0.374 0.861 0.556 CB 1.474 37 residues pruned to eliminate duplicates Z: 31 21.774 2.120 0.618 0.391 0.833 0.700 CB 1.562 31 residues pruned to eliminate duplicates Z: 84 46.601 2.222 0.700 0.418 0.867 0.590 CA 1.700 84 residues pruned to eliminate duplicates Z: 84 46.970 2.213 0.670 0.434 0.904 0.627 CA 1.653 84 residues pruned to eliminate duplicates Z: 105 48.516 2.159 0.658 0.394 0.904 0.519 CB 1.645 105 residues pruned to eliminate duplicates Z: 20 21.023 2.118 0.989 0.398 0.842 0.579 CB 1.513 20 residues pruned to eliminate duplicates Z: 102 52.833 2.237 0.705 0.419 0.891 0.554 CB 1.684 102 residues pruned to eliminate duplicates Z: 85 50.964 2.240 0.690 0.454 0.905 0.607 CA 1.703 85 residues pruned to eliminate duplicates Z: 29 24.509 2.168 0.752 0.425 0.857 0.536 CB 1.538 29 residues pruned to eliminate duplicates Z: 30 22.192 2.150 0.669 0.428 0.793 0.552 CB 1.561 30 residues pruned to eliminate duplicates Z: 44 33.271 2.139 0.861 0.439 0.860 0.581 CB 1.577 44 residues pruned to eliminate duplicates Z: 105 51.717 2.177 0.712 0.420 0.904 0.596 CB 1.636 105 residues pruned to eliminate duplicates Z: 14 6.260 1.953 0.663 0.097 0.692 0.231 CB 1.293 14 residues pruned to eliminate duplicates Z: 31 24.035 2.139 0.685 0.402 0.867 0.567 CB 1.558 31 residues pruned to eliminate duplicates Z: 40 20.989 2.022 0.612 0.354 0.846 0.564 CB 1.427 40 residues pruned to eliminate duplicates Z: 37 24.756 2.136 0.648 0.365 0.861 0.528 CB 1.575 37 residues pruned to eliminate duplicates Z: 106 48.601 2.137 0.745 0.405 0.905 0.600 CB 1.553 106 residues pruned to eliminate duplicates Z: 84 48.215 2.217 0.709 0.431 0.904 0.602 CB 1.660 84 residues pruned to eliminate duplicates Z: 80 48.489 2.211 0.756 0.411 0.911 0.646 CB 1.692 80 residues pruned to eliminate duplicates Z: 75 48.964 2.237 0.746 0.451 0.905 0.635 CB 1.692 75 residues pruned to eliminate duplicates Z: 102 52.246 2.228 0.661 0.418 0.911 0.564 CB 1.681 102 residues pruned to eliminate duplicates Z: 103 51.682 2.168 0.700 0.428 0.912 0.618 CB 1.640 103 residues pruned to eliminate duplicates Z: 7 4.519 1.212 0.733 0.492 1.000 0.833 CB 0.886 7 residues pruned to eliminate duplicates Z: 103 50.882 2.203 0.703 0.428 0.892 0.608 CB 1.624 103 residues pruned to eliminate duplicates Z: 92 50.287 2.229 0.735 0.403 0.901 0.571 CB 1.676 92 residues pruned to eliminate duplicates Z: 102 54.898 2.220 0.717 0.440 0.921 0.574 CB 1.656 102 residues pruned to eliminate duplicates Z: 57 39.732 2.276 0.659 0.430 0.929 0.589 CB 1.628 57 residues pruned to eliminate duplicates Z: 104 51.896 2.191 0.740 0.411 0.913 0.602 CB 1.614 104 residues pruned to eliminate duplicates Z: 83 48.047 2.239 0.650 0.440 0.927 0.634 CB 1.647 83 residues pruned to eliminate duplicates Z: 103 46.656 2.180 0.618 0.406 0.902 0.559 CB 1.603 103 residues pruned to eliminate duplicates Z: 104 47.959 2.169 0.681 0.410 0.903 0.583 CB 1.577 104 residues pruned to eliminate duplicates Z: 103 54.586 2.199 0.773 0.421 0.931 0.559 CB 1.615 103 residues pruned to eliminate duplicates Z: 84 48.354 2.199 0.739 0.434 0.916 0.627 CB 1.624 84 residues pruned to eliminate duplicates Z: 38 38.048 2.332 0.778 0.437 0.919 0.595 CA 1.753 38 residues pruned to eliminate duplicates Z: 86 47.917 2.217 0.717 0.434 0.894 0.482 CA 1.634 86 residues pruned to eliminate duplicates Z: 64 43.209 2.261 0.755 0.412 0.905 0.540 CA 1.662 64 residues pruned to eliminate duplicates Z: 59 42.929 2.227 0.749 0.448 0.914 0.534 CB 1.672 59 residues pruned to eliminate duplicates Z: 103 53.427 2.214 0.671 0.447 0.922 0.559 CB 1.639 103 residues pruned to eliminate duplicates Z: 102 48.138 2.199 0.676 0.405 0.871 0.604 CB 1.649 102 residues pruned to eliminate duplicates Z: 92 54.946 2.231 0.758 0.435 0.945 0.626 CB 1.662 92 residues pruned to eliminate duplicates Z: 61 43.608 2.232 0.605 0.452 0.950 0.500 CA 1.739 61 residues pruned to eliminate duplicates Z: 60 43.603 2.208 0.658 0.467 0.949 0.508 CB 1.689 60 residues pruned to eliminate duplicates Z: 123 48.828 2.182 0.697 0.368 0.877 0.566 CB 1.568 123 residues pruned to eliminate duplicates Z: 101 57.560 2.214 0.822 0.444 0.920 0.590 CB 1.644 101 residues pruned to eliminate duplicates Z: 64 38.426 2.278 0.689 0.358 0.873 0.540 CA 1.680 64 residues pruned to eliminate duplicates Z: 104 51.581 2.192 0.713 0.429 0.903 0.621 CB 1.613 104 residues pruned to eliminate duplicates Z: 83 45.356 2.241 0.658 0.426 0.878 0.585 CB 1.657 83 residues pruned to eliminate duplicates Z: 103 53.739 2.206 0.758 0.421 0.912 0.569 CB 1.633 103 residues pruned to eliminate duplicates Z: 75 48.458 2.228 0.709 0.457 0.878 0.527 CB 1.761 75 residues pruned to eliminate duplicates Z: 62 45.205 2.238 0.732 0.451 0.918 0.623 CB 1.709 62 residues pruned to eliminate duplicates Z: 94 48.760 2.182 0.781 0.417 0.882 0.591 CB 1.609 94 residues pruned to eliminate duplicates Z: 83 47.288 2.250 0.646 0.428 0.902 0.573 CA 1.685 83 residues pruned to eliminate duplicates Z: 55 39.588 2.200 0.629 0.446 0.926 0.537 CA 1.717 55 residues pruned to eliminate duplicates Z: 84 51.017 2.222 0.722 0.445 0.940 0.554 CB 1.648 84 residues pruned to eliminate duplicates Z: 59 48.160 2.251 0.769 0.456 0.948 0.586 CB 1.753 59 residues pruned to eliminate duplicates Z: 64 41.791 2.166 0.772 0.446 0.921 0.524 CB 1.574 64 residues pruned to eliminate duplicates Z: 19 24.683 2.022 0.725 0.636 0.889 0.667 CB 1.652 19 residues pruned to eliminate duplicates Z: 63 41.988 2.187 0.742 0.443 0.903 0.565 CB 1.643 63 residues pruned to eliminate duplicates Z: 52 38.571 2.112 0.785 0.474 0.902 0.627 CB 1.630 52 residues pruned to eliminate duplicates Z: 103 50.059 2.178 0.747 0.417 0.902 0.569 CB 1.574 103 residues pruned to eliminate duplicates Z: 48 39.008 2.246 0.671 0.450 0.915 0.574 CB 1.745 48 residues pruned to eliminate duplicates Z: 15 18.421 2.071 0.589 0.522 0.929 0.714 CA 1.577 15 residues pruned to eliminate duplicates Z: 52 41.875 2.188 0.730 0.492 0.961 0.686 CA 1.625 52 residues pruned to eliminate duplicates Z: 58 43.067 2.177 0.702 0.467 0.965 0.596 CB 1.651 58 residues pruned to eliminate duplicates Z: 55 45.989 2.191 0.805 0.489 0.944 0.537 CB 1.696 55 residues pruned to eliminate duplicates Z: 67 39.931 2.188 0.676 0.342 0.939 0.530 CA 1.694 67 residues pruned to eliminate duplicates Z: 36 28.489 2.052 0.696 0.441 0.914 0.514 CB 1.608 36 residues pruned to eliminate duplicates Z: 90 49.425 2.218 0.725 0.429 0.899 0.528 CB 1.640 90 residues pruned to eliminate duplicates Z: 105 50.253 2.154 0.776 0.420 0.913 0.519 CB 1.533 105 residues pruned to eliminate duplicates Z: 60 42.155 2.225 0.684 0.436 0.932 0.525 CB 1.678 60 residues pruned to eliminate duplicates Z: 101 55.954 2.235 0.787 0.430 0.920 0.560 CB 1.637 101 residues pruned to eliminate duplicates Z: 77 51.697 2.221 0.810 0.452 0.921 0.605 CB 1.681 77 residues pruned to eliminate duplicates Z: 103 55.899 2.200 0.751 0.442 0.912 0.569 CB 1.672 103 residues pruned to eliminate duplicates Z: 65 39.956 2.147 0.715 0.409 0.906 0.547 CB 1.647 65 residues pruned to eliminate duplicates Z: 103 58.880 2.203 0.759 0.469 0.931 0.637 CB 1.667 103 residues pruned to eliminate duplicates Z: 104 49.848 2.171 0.747 0.415 0.893 0.505 CB 1.584 104 residues pruned to eliminate duplicates Z: 102 52.035 2.196 0.750 0.438 0.871 0.604 CB 1.649 102 residues pruned to eliminate duplicates Z: 101 57.562 2.218 0.795 0.450 0.940 0.490 CB 1.620 101 residues pruned to eliminate duplicates Z: 56 47.151 2.199 0.790 0.487 0.964 0.636 CA 1.699 56 residues pruned to eliminate duplicates Z: 90 50.435 2.173 0.737 0.433 0.921 0.596 CB 1.648 90 residues pruned to eliminate duplicates Z: 75 56.210 2.231 0.879 0.462 0.946 0.568 CA 1.713 75 residues pruned to eliminate duplicates Z: 56 48.364 2.184 0.846 0.509 0.945 0.636 CA 1.695 56 residues pruned to eliminate duplicates Z: 36 31.192 2.068 0.677 0.509 0.971 0.600 CB 1.552 36 residues pruned to eliminate duplicates Z: 101 51.218 2.187 0.715 0.442 0.890 0.560 CB 1.629 101 residues pruned to eliminate duplicates Z: 102 52.338 2.202 0.710 0.440 0.911 0.584 CB 1.616 102 residues pruned to eliminate duplicates Z: 104 58.924 2.196 0.845 0.447 0.942 0.592 CB 1.606 104 residues pruned to eliminate duplicates Z: 103 56.134 2.210 0.713 0.449 0.922 0.618 CA 1.679 103 residues pruned to eliminate duplicates Z: 60 51.797 2.247 0.792 0.499 0.966 0.610 CA 1.735 60 residues pruned to eliminate duplicates Z: 60 44.492 2.210 0.771 0.463 0.898 0.576 CB 1.711 60 residues pruned to eliminate duplicates Z: 55 43.591 2.191 0.706 0.527 0.907 0.556 CA 1.703 55 residues pruned to eliminate duplicates Z: 102 53.862 2.201 0.739 0.429 0.911 0.554 CB 1.654 102 residues pruned to eliminate duplicates Z: 83 58.425 2.200 0.862 0.513 0.963 0.585 CB 1.614 83 residues pruned to eliminate duplicates Z: 17 30.284 2.255 0.869 0.564 0.938 0.750 CA 1.802 17 residues pruned to eliminate duplicates Z: 18 24.280 2.227 0.794 0.447 0.941 0.647 CB 1.654 18 residues pruned to eliminate duplicates Z: 19 27.039 2.155 1.037 0.477 0.889 0.556 CB 1.672 19 residues pruned to eliminate duplicates Z: 19 24.843 2.156 1.035 0.468 0.889 0.611 CB 1.551 19 residues pruned to eliminate duplicates Z: 86 57.542 2.203 0.780 0.500 0.976 0.565 CB 1.629 86 residues pruned to eliminate duplicates Z: 28 27.212 2.153 0.954 0.444 0.926 0.370 CB 1.424 28 residues pruned to eliminate duplicates Z: 29 21.144 2.063 0.805 0.447 0.821 0.500 CB 1.379 29 residues pruned to eliminate duplicates Z: 104 43.382 2.115 0.748 0.381 0.845 0.515 CB 1.553 51 residues pruned to eliminate duplicates Z: 7 6.987 1.826 0.508 0.386 1.000 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 131 60.468 2.201 0.777 0.450 0.908 0.646 CB 1.573 131 residues pruned to eliminate duplicates Z: 28 27.288 2.197 0.821 0.439 0.963 0.444 CB 1.451 28 residues pruned to eliminate duplicates Z: 29 23.766 2.160 0.827 0.402 0.893 0.500 CB 1.412 29 residues pruned to eliminate duplicates Z: 18 26.393 2.228 0.843 0.508 0.882 0.647 CB 1.753 18 residues pruned to eliminate duplicates Z: 17 29.842 2.270 0.929 0.518 1.000 0.750 CA 1.673 17 residues pruned to eliminate duplicates Z: 22 25.517 2.193 0.715 0.444 0.952 0.524 CB 1.647 22 residues pruned to eliminate duplicates Z: 31 25.331 2.119 0.804 0.407 0.933 0.467 CB 1.431 31 residues pruned to eliminate duplicates Z: 28 24.719 2.177 0.793 0.462 0.889 0.407 CB 1.426 28 residues pruned to eliminate duplicates Z: 49 27.714 2.128 0.611 0.349 0.896 0.521 CB 1.534 49 residues pruned to eliminate duplicates Z: 49 30.377 2.134 0.652 0.397 0.917 0.604 CB 1.513 49 residues pruned to eliminate duplicates Z: 31 23.880 2.112 0.726 0.400 0.933 0.600 CB 1.423 31 residues pruned to eliminate duplicates Z: 47 33.753 2.134 0.781 0.426 0.935 0.652 CB 1.512 47 residues pruned to eliminate duplicates Z: 29 27.327 2.180 0.732 0.477 0.964 0.536 CB 1.452 29 residues pruned to eliminate duplicates Z: 28 25.595 2.184 0.802 0.453 0.889 0.407 CB 1.477 28 residues pruned to eliminate duplicates Z: 33 20.746 2.078 0.683 0.354 0.938 0.469 CB 1.310 33 residues pruned to eliminate duplicates Z: 48 33.983 2.142 0.743 0.390 0.957 0.596 CB 1.558 48 residues pruned to eliminate duplicates Z: 27 24.132 2.140 0.671 0.363 1.000 0.654 CB 1.533 Z: 6 4.281 1.845 0.039 0.347 1.000 0.600 CA 1.179 6 residues pruned to eliminate duplicates Z: 47 33.307 2.146 0.708 0.390 0.957 0.565 CB 1.573 74 residues pruned to eliminate duplicates Z: 20 11.380 1.893 0.494 0.298 0.842 0.474 CA 1.373 Z: 7 5.661 1.691 0.522 0.499 1.000 0.500 CA 0.899 7 residues pruned to eliminate duplicates Z: 47 35.913 2.154 0.779 0.398 0.978 0.609 CB 1.573 67 residues pruned to eliminate duplicates Z: 48 32.564 2.065 0.842 0.407 0.936 0.617 CB 1.472 48 residues pruned to eliminate duplicates Z: 18 21.142 2.125 0.733 0.347 1.000 0.824 CA 1.642 Z: 6 2.890 1.568 0.499 0.145 0.800 0.800 CA 1.066 6 residues pruned to eliminate duplicates Z: 47 32.931 2.146 0.728 0.381 0.957 0.565 CB 1.553 65 residues pruned to eliminate duplicates Z: 49 32.906 2.118 0.754 0.426 0.938 0.562 CB 1.474 49 residues pruned to eliminate duplicates Z: 50 32.546 2.118 0.732 0.387 0.918 0.571 CB 1.556 50 residues pruned to eliminate duplicates Z: 48 32.123 2.123 0.843 0.390 0.894 0.596 CB 1.506 48 residues pruned to eliminate duplicates Z: 27 25.137 2.118 0.779 0.383 0.962 0.538 CB 1.540 Z: 7 3.979 1.197 0.889 0.410 1.000 0.667 CA 0.789 7 residues pruned to eliminate duplicates Z: 105 54.670 2.220 0.792 0.411 0.875 0.567 CB 1.691 104 residues pruned to eliminate duplicates Z: 7 12.352 1.915 0.645 0.487 1.000 0.500 CB 1.622 7 residues pruned to eliminate duplicates Z: 28 32.893 2.262 0.875 0.514 0.926 0.556 CB 1.589 29 residues pruned to eliminate duplicates Z: 6 5.506 2.040 0.026 0.656 0.800 0.400 CA 1.271 6 residues pruned to eliminate duplicates Z: 52 30.128 2.191 0.814 0.335 0.804 0.549 CA 1.581 52 residues pruned to eliminate duplicates Z: 35 30.438 2.140 0.837 0.438 0.912 0.500 CB 1.551 35 residues pruned to eliminate duplicates Z: 103 55.119 2.269 0.756 0.412 0.892 0.549 CB 1.683 103 residues pruned to eliminate duplicates Z: 9 17.076 1.926 0.888 0.574 1.000 0.750 N 1.545 9 residues pruned to eliminate duplicates Z: 105 49.408 2.233 0.728 0.416 0.837 0.510 CB 1.637 105 residues pruned to eliminate duplicates Z: 47 32.820 2.190 0.736 0.435 0.891 0.674 CB 1.527 47 residues pruned to eliminate duplicates Z: 90 50.482 2.234 0.753 0.406 0.910 0.640 CB 1.658 90 residues pruned to eliminate duplicates Z: 105 56.410 2.243 0.714 0.436 0.923 0.577 CB 1.666 105 residues pruned to eliminate duplicates Z: 118 46.633 2.146 0.665 0.372 0.880 0.530 CB 1.572 118 residues pruned to eliminate duplicates Z: 119 59.225 2.249 0.736 0.429 0.890 0.568 CB 1.689 119 residues pruned to eliminate duplicates Z: 47 30.300 2.203 0.747 0.375 0.870 0.609 CA 1.525 47 residues pruned to eliminate duplicates Z: 91 52.093 2.269 0.775 0.424 0.889 0.567 CA 1.660 91 residues pruned to eliminate duplicates Z: 37 27.195 2.182 0.694 0.395 0.861 0.583 CA 1.592 37 residues pruned to eliminate duplicates Z: 35 28.354 2.149 0.830 0.415 0.882 0.500 CB 1.531 35 residues pruned to eliminate duplicates Z: 44 37.424 2.194 0.896 0.439 0.907 0.605 CA 1.610 44 residues pruned to eliminate duplicates Z: 6 3.272 1.540 -0.165 0.675 1.000 0.400 CB 0.969 6 residues pruned to eliminate duplicates Z: 57 34.503 2.232 0.698 0.396 0.857 0.571 CA 1.584 57 residues pruned to eliminate duplicates Z: 63 42.577 2.274 0.731 0.413 0.919 0.613 CA 1.636 63 residues pruned to eliminate duplicates Z: 79 49.133 2.269 0.823 0.407 0.910 0.538 CA 1.630 79 residues pruned to eliminate duplicates Z: 77 41.970 2.240 0.709 0.379 0.882 0.566 CA 1.624 77 residues pruned to eliminate duplicates Z: 119 57.947 2.235 0.779 0.421 0.881 0.568 CB 1.653 119 residues pruned to eliminate duplicates Z: 45 34.529 2.204 0.762 0.436 0.909 0.682 CA 1.575 45 residues pruned to eliminate duplicates Z: 103 57.821 2.251 0.811 0.432 0.902 0.569 CB 1.671 103 residues pruned to eliminate duplicates Z: 120 55.301 2.188 0.735 0.410 0.891 0.588 CB 1.648 120 residues pruned to eliminate duplicates Z: 78 44.923 2.257 0.710 0.393 0.857 0.481 CA 1.733 78 residues pruned to eliminate duplicates Z: 123 56.571 2.216 0.685 0.436 0.902 0.566 CB 1.626 123 residues pruned to eliminate duplicates Z: 28 21.625 2.194 0.683 0.344 0.889 0.556 CA 1.503 28 residues pruned to eliminate duplicates Z: 45 32.776 2.223 0.808 0.410 0.886 0.591 CA 1.525 45 residues pruned to eliminate duplicates Z: 103 56.210 2.260 0.695 0.441 0.912 0.549 CA 1.693 103 residues pruned to eliminate duplicates Z: 71 45.199 2.250 0.774 0.418 0.857 0.571 CA 1.719 71 residues pruned to eliminate duplicates Z: 56 35.154 2.233 0.822 0.406 0.855 0.673 CA 1.504 56 residues pruned to eliminate duplicates Z: 90 44.391 2.150 0.735 0.439 0.854 0.539 CA 1.572 90 residues pruned to eliminate duplicates Z: 147 60.532 2.203 0.740 0.429 0.877 0.589 CB 1.605 147 residues pruned to eliminate duplicates Z: 79 46.733 2.226 0.729 0.423 0.897 0.513 CA 1.660 79 residues pruned to eliminate duplicates Z: 94 47.316 2.237 0.643 0.397 0.914 0.559 CA 1.629 94 residues pruned to eliminate duplicates Z: 6 3.421 1.754 0.620 0.362 0.800 0.400 CA 0.781 6 residues pruned to eliminate duplicates Z: 90 50.088 2.261 0.690 0.432 0.921 0.584 CA 1.618 90 residues pruned to eliminate duplicates Z: 67 38.740 2.187 0.670 0.404 0.894 0.439 CA 1.616 67 residues pruned to eliminate duplicates Z: 103 51.997 2.250 0.751 0.401 0.873 0.510 CA 1.662 103 residues pruned to eliminate duplicates Z: 65 42.064 2.247 0.807 0.437 0.859 0.609 CA 1.608 65 residues pruned to eliminate duplicates Z: 60 40.950 2.271 0.622 0.424 0.898 0.525 CB 1.744 60 residues pruned to eliminate duplicates Z: 30 23.614 2.260 0.571 0.357 0.897 0.448 CA 1.608 30 residues pruned to eliminate duplicates Z: 75 43.533 2.253 0.694 0.410 0.865 0.500 CB 1.685 75 residues pruned to eliminate duplicates Z: 103 47.210 2.184 0.648 0.410 0.902 0.539 CB 1.583 103 residues pruned to eliminate duplicates Z: 76 46.346 2.247 0.729 0.425 0.880 0.493 CB 1.692 76 residues pruned to eliminate duplicates Z: 65 39.782 2.240 0.752 0.408 0.859 0.594 CA 1.623 65 residues pruned to eliminate duplicates Z: 103 50.724 2.245 0.643 0.439 0.873 0.569 CA 1.662 103 residues pruned to eliminate duplicates Z: 82 45.101 2.189 0.665 0.453 0.877 0.543 CB 1.646 82 residues pruned to eliminate duplicates Z: 144 62.571 2.201 0.744 0.437 0.902 0.552 CB 1.613 144 residues pruned to eliminate duplicates Z: 62 42.997 2.230 0.758 0.475 0.852 0.607 CB 1.689 62 residues pruned to eliminate duplicates Z: 103 49.309 2.142 0.734 0.436 0.892 0.539 CB 1.575 103 residues pruned to eliminate duplicates Z: 88 53.079 2.261 0.766 0.441 0.931 0.563 CB 1.627 88 residues pruned to eliminate duplicates Z: 79 48.919 2.254 0.806 0.432 0.923 0.538 CA 1.582 79 residues pruned to eliminate duplicates Z: 47 37.707 2.254 0.801 0.462 0.870 0.652 CA 1.637 47 residues pruned to eliminate duplicates Z: 104 58.004 2.234 0.778 0.464 0.922 0.592 CA 1.619 104 residues pruned to eliminate duplicates Z: 65 44.939 2.239 0.785 0.459 0.891 0.578 CA 1.646 65 residues pruned to eliminate duplicates Z: 93 53.599 2.237 0.842 0.442 0.891 0.620 CB 1.615 93 residues pruned to eliminate duplicates Z: 47 38.586 2.259 0.757 0.481 0.891 0.609 CA 1.639 47 residues pruned to eliminate duplicates Z: 104 54.174 2.255 0.779 0.421 0.874 0.602 CA 1.654 104 residues pruned to eliminate duplicates Z: 36 26.267 2.077 0.694 0.444 0.857 0.543 CB 1.559 36 residues pruned to eliminate duplicates Z: 70 40.156 2.166 0.651 0.437 0.913 0.551 CB 1.581 70 residues pruned to eliminate duplicates Z: 92 52.039 2.242 0.795 0.438 0.890 0.527 CB 1.622 92 residues pruned to eliminate duplicates Z: 104 54.453 2.226 0.681 0.452 0.922 0.592 CA 1.633 104 residues pruned to eliminate duplicates Z: 79 46.697 2.242 0.750 0.438 0.923 0.526 CA 1.555 79 residues pruned to eliminate duplicates Z: 104 51.287 2.231 0.718 0.434 0.864 0.612 CB 1.635 104 residues pruned to eliminate duplicates Z: 110 46.817 2.189 0.725 0.385 0.835 0.495 CB 1.607 110 residues pruned to eliminate duplicates Z: 36 34.343 2.232 0.769 0.510 0.886 0.571 CA 1.644 36 residues pruned to eliminate duplicates Z: 71 44.251 2.238 0.775 0.393 0.886 0.543 CA 1.684 71 residues pruned to eliminate duplicates Z: 103 56.835 2.270 0.818 0.434 0.882 0.500 CA 1.656 103 residues pruned to eliminate duplicates Z: 60 42.032 2.261 0.711 0.446 0.864 0.576 CA 1.729 60 residues pruned to eliminate duplicates Z: 91 44.245 2.234 0.667 0.431 0.844 0.567 CA 1.592 91 residues pruned to eliminate duplicates Z: 21 20.100 2.142 0.551 0.472 0.900 0.500 CB 1.546 21 residues pruned to eliminate duplicates Z: 62 41.753 2.244 0.784 0.432 0.852 0.443 CB 1.681 62 residues pruned to eliminate duplicates Z: 85 55.013 2.273 0.866 0.427 0.893 0.512 CA 1.710 85 residues pruned to eliminate duplicates Z: 79 43.349 2.210 0.749 0.400 0.859 0.474 CA 1.643 79 residues pruned to eliminate duplicates Z: 103 47.530 2.225 0.651 0.415 0.882 0.520 CB 1.587 103 residues pruned to eliminate duplicates Z: 146 61.059 2.220 0.758 0.432 0.869 0.566 CB 1.604 146 residues pruned to eliminate duplicates Z: 106 55.063 2.244 0.804 0.424 0.867 0.524 CB 1.659 106 residues pruned to eliminate duplicates Z: 53 29.712 2.072 0.717 0.426 0.827 0.538 CB 1.512 53 residues pruned to eliminate duplicates Z: 50 34.277 2.191 0.803 0.450 0.816 0.612 CB 1.598 50 residues pruned to eliminate duplicates Z: 36 27.592 2.099 0.817 0.479 0.829 0.543 CB 1.508 36 residues pruned to eliminate duplicates Z: 85 53.091 2.248 0.787 0.469 0.893 0.560 CB 1.667 85 residues pruned to eliminate duplicates Z: 13 22.058 2.222 0.697 0.563 0.917 0.667 CB 1.733 13 residues pruned to eliminate duplicates Z: 16 18.229 2.127 0.708 0.420 0.867 0.400 CB 1.625 16 residues pruned to eliminate duplicates Z: 13 16.589 2.176 0.709 0.468 0.833 0.500 CB 1.597 13 residues pruned to eliminate duplicates Z: 32 27.469 2.164 0.829 0.443 0.839 0.548 CB 1.576 32 residues pruned to eliminate duplicates Z: 131 58.875 2.193 0.748 0.433 0.892 0.554 CB 1.617 131 residues pruned to eliminate duplicates Z: 56 35.624 2.158 0.708 0.417 0.891 0.564 CB 1.595 56 residues pruned to eliminate duplicates Z: 58 32.751 2.122 0.707 0.420 0.860 0.544 CB 1.513 59 residues pruned to eliminate duplicates Z: 7 6.464 1.796 0.586 0.566 0.667 0.667 CB 1.304 7 residues pruned to eliminate duplicates Z: 121 62.918 2.249 0.802 0.470 0.892 0.658 CB 1.639 121 residues pruned to eliminate duplicates Z: 77 49.172 2.265 0.824 0.459 0.829 0.579 CB 1.717 77 residues pruned to eliminate duplicates Z: 19 25.728 2.255 0.891 0.474 0.889 0.611 CB 1.643 19 residues pruned to eliminate duplicates Z: 101 55.542 2.219 0.741 0.439 0.920 0.580 CB 1.664 101 residues pruned to eliminate duplicates Z: 148 61.998 2.189 0.784 0.412 0.898 0.551 CB 1.599 148 residues pruned to eliminate duplicates Z: 132 64.191 2.220 0.813 0.433 0.908 0.565 CB 1.643 132 residues pruned to eliminate duplicates Z: 44 30.923 2.100 0.836 0.383 0.884 0.512 CB 1.567 44 residues pruned to eliminate duplicates Z: 30 32.795 2.281 0.799 0.481 0.897 0.690 CB 1.687 30 residues pruned to eliminate duplicates Z: 61 44.698 2.171 0.854 0.470 0.900 0.550 CB 1.643 61 residues pruned to eliminate duplicates Z: 56 42.802 2.157 0.912 0.427 0.964 0.545 CB 1.566 56 residues pruned to eliminate duplicates Z: 61 45.806 2.177 0.956 0.461 0.900 0.583 CB 1.605 61 residues pruned to eliminate duplicates Z: 19 27.820 2.140 1.136 0.482 0.889 0.611 CB 1.643 19 residues pruned to eliminate duplicates Z: 45 28.211 2.080 0.888 0.377 0.818 0.432 CB 1.509 43 residues pruned to eliminate duplicates Z: 6 3.943 1.341 1.213 0.420 0.800 0.400 O 0.807 6 residues pruned to eliminate duplicates Z: 46 35.567 2.061 1.005 0.490 0.889 0.533 CB 1.458 46 residues pruned to eliminate duplicates Z: 103 53.516 2.202 0.792 0.418 0.902 0.529 CB 1.623 103 residues pruned to eliminate duplicates Z: 31 20.266 1.966 0.624 0.354 0.967 0.433 CB 1.405 31 residues pruned to eliminate duplicates Z: 48 29.678 2.052 0.750 0.404 0.894 0.574 CB 1.492 48 residues pruned to eliminate duplicates Z: 104 53.192 2.201 0.766 0.439 0.903 0.534 CB 1.591 104 residues pruned to eliminate duplicates Z: 58 40.039 2.102 0.876 0.431 0.947 0.509 CB 1.525 58 residues pruned to eliminate duplicates Z: 46 33.759 2.106 0.814 0.410 0.956 0.489 CB 1.515 46 residues pruned to eliminate duplicates Z: 104 56.525 2.201 0.802 0.470 0.903 0.573 CB 1.604 104 residues pruned to eliminate duplicates Z: 23 16.532 1.933 0.755 0.315 0.864 0.455 CB 1.476 23 residues pruned to eliminate duplicates Z: 60 35.851 2.091 0.799 0.414 0.932 0.508 CB 1.455 60 residues pruned to eliminate duplicates Z: 103 55.714 2.216 0.819 0.430 0.912 0.500 CB 1.614 103 residues pruned to eliminate duplicates Z: 46 30.555 2.119 0.842 0.371 0.889 0.511 CB 1.507 46 residues pruned to eliminate duplicates Z: 12 7.331 2.030 0.385 0.269 0.818 0.364 CB 1.249 12 residues pruned to eliminate duplicates Z: 25 13.634 1.944 0.668 0.322 0.792 0.458 CB 1.319 25 residues pruned to eliminate duplicates Z: 45 31.991 2.123 0.818 0.369 0.932 0.545 CB 1.542 45 residues pruned to eliminate duplicates Z: 13 7.676 1.766 0.610 0.182 0.917 0.417 CA 1.248 10 residues pruned to eliminate duplicates Z: 6 7.430 1.985 0.622 0.342 1.000 0.200 CA 1.226 6 residues pruned to eliminate duplicates Z: 23 14.469 1.939 0.649 0.290 0.864 0.364 CB 1.414 23 residues pruned to eliminate duplicates Z: 31 19.713 2.018 0.718 0.341 0.900 0.567 CB 1.372 31 residues pruned to eliminate duplicates Z: 14 13.290 2.206 0.626 0.297 0.846 0.615 CB 1.524 14 residues pruned to eliminate duplicates Z: 13 9.823 2.034 0.622 0.263 0.750 0.333 CB 1.502 13 residues pruned to eliminate duplicates 293 residues left after pruning, divided into chains as follows: A: 19 B: 101 C: 26 D: 147 CC for partial structure against native data = 41.91 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.675, Connect. = 0.772 for dens.mod. cycle 1 = 0.300, Contrast = 0.771, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.935, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.959, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.977, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.982, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.987, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.987, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.987, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.985, Connect. = 0.814 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.87 - 3.86 - 3.36 - 3.05 - 2.83 - 2.66 - 2.53 - 2.42 - 2.33 - 2.25 0.794 0.818 0.771 0.757 0.743 0.672 0.643 0.627 0.618 0.582 0.898 0.938 0.877 0.876 0.871 0.791 0.757 0.733 0.715 0.674 N 2703 2679 2747 2713 2715 2765 2621 2701 2580 2676 Estimated mean FOM = 0.703 Pseudo-free CC = 72.70 % Best trace (cycle 4 with CC 41.91%) was saved as ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.4 - Setup, data input and phasing 8.8 - FFTs and peak-searches 23.0 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 599.6 - Tripeptide search 9271.7 - Chain tracing 0.0 - NCS analysis 17.4 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:35:28 Total time: 9922.47 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 166.24 Used memory is bytes: 27094368