null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:19:23 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: ./2p4o-1.9-parrot-noncs/2p4o-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2p4o-1.9-parrot-noncs/2p4o-1.9-parrot-noncs.ins Phases from ./2p4o-1.9-parrot-noncs/2p4o-1.9-parrot-noncs.phi Native data from ./2p4o-1.9-parrot-noncs/2p4o-1.9-parrot-noncs.hkl Listing output to ./2p4o-1.9-parrot-noncs/2p4o-1.9-parrot-noncs.lst Phases output to ./2p4o-1.9-parrot-noncs/2p4o-1.9-parrot-noncs.phs Poly-Ala trace output to ./2p4o-1.9-parrot-noncs/2p4o-1.9-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 42 21 2 Allowed origin shift code: 9 25671 Reflections read from file ./2p4o-1.9-parrot-noncs/2p4o-1.9-parrot-noncs.phi 25671 Reflections read from file ./2p4o-1.9-parrot-noncs/2p4o-1.9-parrot-noncs.hkl 25671 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000110h^2 +0.000110k^2 -0.000239l^2 +0.000000kl +0.000000hl +0.000000hk 11 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 256 x 256 x 30 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.721 = 0.233, Contrast = 0.066, Connect. = 0.617 for dens.mod. cycle 1 = 0.272, Contrast = 0.202, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.354, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.427, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.477, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.508, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.530, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1356 peaks > 0.5 sigma used to seed fragment search Space for about 344 unique residues taking solvent into account 348 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 12.849 1.857 0.682 0.474 0.786 0.429 CB 1.437 B: 10 15.253 2.005 1.040 0.567 0.778 0.556 CB 1.499 12 residues pruned to eliminate duplicates C: 14 19.338 1.864 1.146 0.649 0.923 0.615 CB 1.264 D: 10 10.303 2.052 0.617 0.400 1.000 0.556 CB 1.149 E: 24 17.395 1.999 1.135 0.438 0.870 0.609 CB 1.042 F: 13 13.654 1.852 0.791 0.433 0.833 0.667 CB 1.530 12 residues pruned to eliminate duplicates G: 13 21.964 1.886 1.028 0.592 0.917 0.667 CB 1.656 13 residues pruned to eliminate duplicates H: 8 13.922 2.048 0.769 0.588 1.000 0.714 CB 1.336 9 residues pruned to eliminate duplicates I: 15 13.679 1.774 0.750 0.426 0.929 0.500 CB 1.370 6 residues pruned to eliminate duplicates J: 18 13.257 1.959 0.620 0.388 0.882 0.412 CB 1.293 15 residues pruned to eliminate duplicates K: 14 18.811 1.844 1.094 0.564 0.923 0.538 CB 1.376 14 residues pruned to eliminate duplicates L: 15 14.183 1.951 1.100 0.430 0.929 0.714 CB 1.072 15 residues pruned to eliminate duplicates M: 35 20.200 1.999 0.926 0.419 0.765 0.529 CB 1.280 34 residues pruned to eliminate duplicates N: 18 11.823 1.852 0.451 0.505 0.941 0.706 CB 1.128 12 residues pruned to eliminate duplicates O: 7 4.449 1.513 0.854 0.651 0.667 0.333 CB 0.844 P: 11 10.433 1.731 0.739 0.481 0.900 0.500 CB 1.242 Q: 6 3.367 1.649 0.445 0.543 0.600 0.400 N 1.010 6 residues pruned to eliminate duplicates R: 34 14.578 1.842 0.853 0.313 0.909 0.515 CB 1.006 31 residues pruned to eliminate duplicates S: 8 7.356 1.754 0.344 0.508 1.000 0.286 CB 1.171 8 residues pruned to eliminate duplicates T: 26 17.132 2.131 0.721 0.358 0.800 0.440 CB 1.362 U: 6 6.998 1.673 0.248 0.733 1.000 0.400 CB 1.216 7 residues pruned to eliminate duplicates V: 19 10.653 1.789 0.684 0.423 0.889 0.556 CB 1.016 W: 6 10.468 1.808 0.807 0.795 1.000 0.800 CB 1.106 6 residues pruned to eliminate duplicates X: 10 7.326 1.684 0.601 0.515 0.889 0.444 CB 1.004 10 residues pruned to eliminate duplicates Y: 45 22.202 1.864 0.863 0.331 0.886 0.568 CB 1.310 11 residues pruned to eliminate duplicates Z: 8 6.177 2.018 0.924 0.428 0.571 0.429 CB 1.134 8 residues pruned to eliminate duplicates Z: 43 15.591 1.952 0.810 0.293 0.786 0.357 CB 1.093 26 residues pruned to eliminate duplicates Z: 10 4.900 1.581 0.349 0.370 0.889 0.667 CB 0.990 6 residues pruned to eliminate duplicates Z: 39 17.467 1.882 0.676 0.318 0.763 0.421 CB 1.438 39 residues pruned to eliminate duplicates Z: 9 8.581 1.692 0.524 0.462 0.875 0.625 O 1.398 Z: 26 13.848 1.953 0.674 0.325 0.800 0.560 CB 1.284 21 residues pruned to eliminate duplicates Z: 12 6.678 1.761 0.252 0.430 0.727 0.545 CB 1.351 12 residues pruned to eliminate duplicates Z: 29 18.046 2.051 0.676 0.355 0.893 0.500 CB 1.300 28 residues pruned to eliminate duplicates Z: 20 12.408 1.762 0.865 0.429 0.789 0.474 CB 1.181 19 residues pruned to eliminate duplicates Z: 16 11.577 1.777 0.637 0.442 0.933 0.467 CB 1.169 16 residues pruned to eliminate duplicates Z: 17 16.847 1.920 0.793 0.334 0.938 0.562 CB 1.564 17 residues pruned to eliminate duplicates Z: 17 6.534 1.710 0.408 0.312 0.750 0.562 CB 1.114 Z: 8 10.659 1.482 1.172 0.696 0.857 0.714 CB 1.221 Z: 9 4.236 1.646 0.282 0.311 0.875 0.625 CB 1.001 9 residues pruned to eliminate duplicates Z: 32 21.305 2.029 0.974 0.458 0.774 0.548 CB 1.288 32 residues pruned to eliminate duplicates Z: 33 18.176 1.899 0.420 0.469 0.969 0.531 CB 1.269 14 residues pruned to eliminate duplicates Z: 7 6.862 1.694 0.304 0.437 1.000 0.500 CB 1.352 7 residues pruned to eliminate duplicates Z: 12 10.321 1.815 0.585 0.510 0.909 0.545 CB 1.179 12 residues pruned to eliminate duplicates Z: 17 13.372 1.823 0.816 0.407 0.812 0.688 CB 1.371 Z: 23 18.675 1.882 0.783 0.407 0.909 0.591 CB 1.439 47 residues pruned to eliminate duplicates Z: 20 13.653 1.843 0.557 0.345 0.895 0.474 CB 1.443 20 residues pruned to eliminate duplicates Z: 13 10.313 1.774 0.375 0.488 0.917 0.500 CA 1.348 13 residues pruned to eliminate duplicates Z: 12 11.929 1.812 0.782 0.477 0.909 0.364 CA 1.254 12 residues pruned to eliminate duplicates Z: 13 9.501 1.730 0.721 0.510 0.917 0.750 CB 0.995 13 residues pruned to eliminate duplicates Z: 13 8.391 1.735 0.936 0.437 0.833 0.500 CB 0.924 13 residues pruned to eliminate duplicates Z: 8 6.007 1.641 0.471 0.420 0.714 0.429 O 1.430 8 residues pruned to eliminate duplicates Z: 27 17.492 1.916 0.511 0.486 0.923 0.500 CB 1.302 27 residues pruned to eliminate duplicates Z: 37 19.864 1.927 0.829 0.479 0.833 0.639 CB 1.151 37 residues pruned to eliminate duplicates Z: 15 16.850 1.897 0.972 0.332 1.000 0.571 CA 1.446 15 residues pruned to eliminate duplicates Z: 7 10.904 1.912 0.805 0.646 1.000 0.833 CB 1.126 7 residues pruned to eliminate duplicates Z: 8 13.199 1.851 0.999 0.573 1.000 0.714 CB 1.257 8 residues pruned to eliminate duplicates Z: 12 5.273 1.582 0.552 0.315 0.727 0.455 CB 1.092 9 residues pruned to eliminate duplicates Z: 28 17.881 2.113 0.615 0.359 0.852 0.407 CB 1.377 28 residues pruned to eliminate duplicates Z: 7 7.302 1.715 0.343 0.808 1.000 0.667 CB 0.990 7 residues pruned to eliminate duplicates Z: 13 11.160 1.935 0.694 0.501 0.917 0.583 CB 1.071 13 residues pruned to eliminate duplicates Z: 10 10.560 1.963 0.825 0.554 0.778 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 4.070 1.299 0.386 0.494 0.889 0.556 CB 0.853 9 residues pruned to eliminate duplicates Z: 12 12.072 1.829 0.994 0.336 0.818 0.364 CA 1.459 13 residues pruned to eliminate duplicates Z: 50 25.441 1.927 0.803 0.444 0.878 0.531 CB 1.262 50 residues pruned to eliminate duplicates Z: 31 13.202 1.998 0.479 0.317 0.833 0.367 CB 1.198 31 residues pruned to eliminate duplicates Z: 23 12.741 1.968 0.696 0.416 0.727 0.455 CB 1.222 23 residues pruned to eliminate duplicates Z: 29 11.893 1.782 0.614 0.340 0.786 0.393 CB 1.183 30 residues pruned to eliminate duplicates Z: 6 9.091 1.840 0.406 0.811 1.000 0.800 CB 1.199 6 residues pruned to eliminate duplicates Z: 6 3.661 1.723 0.109 0.582 0.600 0.600 N 1.320 6 residues pruned to eliminate duplicates Z: 64 32.972 1.980 0.852 0.425 0.921 0.508 CB 1.330 67 residues pruned to eliminate duplicates Z: 9 7.605 1.774 0.646 0.434 0.875 0.625 CB 1.127 9 residues pruned to eliminate duplicates Z: 28 18.766 2.015 0.870 0.391 0.852 0.481 CB 1.262 28 residues pruned to eliminate duplicates Z: 22 10.962 1.865 0.381 0.347 0.857 0.571 CB 1.279 22 residues pruned to eliminate duplicates Z: 23 13.550 2.029 0.693 0.275 0.864 0.455 CB 1.257 23 residues pruned to eliminate duplicates Z: 9 11.165 2.059 0.334 0.401 1.000 0.625 CB 1.595 9 residues pruned to eliminate duplicates Z: 14 5.897 1.706 0.419 0.291 0.692 0.462 CB 1.233 14 residues pruned to eliminate duplicates Z: 23 19.819 2.066 1.109 0.415 0.864 0.591 CB 1.227 21 residues pruned to eliminate duplicates Z: 7 7.493 1.572 0.726 0.740 0.833 0.667 CB 1.090 Z: 6 3.033 1.759 0.236 0.481 0.600 0.600 CB 1.060 Z: 9 5.874 1.867 0.624 0.587 0.750 0.625 CB 0.840 9 residues pruned to eliminate duplicates Z: 54 25.574 1.979 0.768 0.394 0.887 0.509 CB 1.267 53 residues pruned to eliminate duplicates Z: 6 8.277 1.693 0.445 0.818 1.000 0.600 CB 1.148 6 residues pruned to eliminate duplicates Z: 7 6.787 1.565 0.969 0.693 1.000 0.667 CB 0.753 7 residues pruned to eliminate duplicates Z: 19 9.880 1.767 0.576 0.400 0.833 0.389 CB 1.115 19 residues pruned to eliminate duplicates Z: 32 15.409 1.959 0.893 0.249 0.742 0.419 CB 1.343 32 residues pruned to eliminate duplicates Z: 6 3.145 1.437 0.883 0.748 0.800 0.600 CB 0.520 Z: 6 7.291 1.635 0.609 0.762 1.000 0.600 CA 0.982 6 residues pruned to eliminate duplicates Z: 9 8.062 1.604 0.657 0.640 0.875 0.750 CB 1.075 9 residues pruned to eliminate duplicates Z: 18 12.855 1.833 0.413 0.420 0.941 0.412 CB 1.390 18 residues pruned to eliminate duplicates Z: 18 14.278 1.781 0.760 0.374 0.941 0.412 CB 1.343 18 residues pruned to eliminate duplicates Z: 14 18.815 1.971 0.964 0.522 0.923 0.538 CB 1.429 14 residues pruned to eliminate duplicates Z: 6 3.639 1.588 0.294 0.400 0.800 0.400 CB 1.101 5 residues pruned to eliminate duplicates Z: 11 9.092 1.700 0.667 0.632 1.000 0.800 CB 0.896 8 residues pruned to eliminate duplicates Z: 39 20.492 2.009 0.768 0.339 0.868 0.474 CB 1.284 44 residues pruned to eliminate duplicates Z: 9 3.898 1.780 0.407 0.367 0.625 0.375 CB 1.015 9 residues pruned to eliminate duplicates Z: 10 13.856 2.028 0.929 0.400 1.000 0.778 CB 1.312 10 residues pruned to eliminate duplicates Z: 23 14.688 1.891 0.462 0.424 0.864 0.455 CA 1.419 23 residues pruned to eliminate duplicates Z: 6 3.139 1.518 0.173 0.431 1.000 0.600 CB 0.847 Z: 12 4.607 1.705 0.137 0.397 0.636 0.455 CB 1.254 6 residues pruned to eliminate duplicates Z: 8 7.924 1.593 0.640 0.605 1.000 0.571 CB 1.037 14 residues pruned to eliminate duplicates Z: 17 11.620 1.809 0.810 0.255 0.938 0.562 CB 1.252 17 residues pruned to eliminate duplicates Z: 7 2.905 1.660 0.367 0.220 0.667 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 15 9.042 1.881 0.864 0.282 0.643 0.286 CB 1.371 15 residues pruned to eliminate duplicates Z: 13 5.939 1.654 0.192 0.323 0.917 0.500 CB 1.153 13 residues pruned to eliminate duplicates Z: 9 2.488 1.496 0.228 0.327 0.875 0.500 CB 0.662 10 residues pruned to eliminate duplicates Z: 31 13.532 1.824 0.601 0.344 0.933 0.667 CB 1.074 31 residues pruned to eliminate duplicates Z: 16 13.493 1.895 0.740 0.364 0.933 0.467 CB 1.309 16 residues pruned to eliminate duplicates Z: 13 11.119 1.892 0.337 0.413 0.917 0.500 CA 1.518 13 residues pruned to eliminate duplicates Z: 23 12.612 1.632 0.689 0.468 0.955 0.545 CB 1.055 23 residues pruned to eliminate duplicates Z: 29 14.960 1.943 0.774 0.285 0.857 0.429 CB 1.218 24 residues pruned to eliminate duplicates Z: 17 12.547 1.912 0.562 0.488 0.812 0.562 CB 1.308 17 residues pruned to eliminate duplicates Z: 29 11.971 1.779 0.500 0.309 0.821 0.429 CB 1.277 29 residues pruned to eliminate duplicates Z: 12 8.715 1.743 0.370 0.384 1.000 0.636 CB 1.245 12 residues pruned to eliminate duplicates Z: 10 15.331 1.866 0.881 0.516 1.000 0.778 CB 1.433 10 residues pruned to eliminate duplicates Z: 12 3.769 1.569 0.501 0.260 0.636 0.545 CB 0.997 12 residues pruned to eliminate duplicates Z: 6 2.641 1.420 0.727 0.391 0.600 0.400 CA 0.901 Z: 53 18.812 1.966 0.612 0.280 0.788 0.481 CB 1.339 53 residues pruned to eliminate duplicates Z: 15 6.939 1.464 0.533 0.378 0.857 0.571 CB 1.098 15 residues pruned to eliminate duplicates Z: 9 9.521 1.806 0.469 0.565 0.875 0.875 CB 1.362 9 residues pruned to eliminate duplicates Z: 7 6.520 1.556 0.303 0.686 1.000 0.500 CB 1.107 7 residues pruned to eliminate duplicates Z: 7 4.992 1.699 0.337 0.330 0.833 0.333 N 1.298 Z: 7 5.655 1.416 0.603 0.475 0.833 0.667 N 1.251 Z: 16 9.242 1.689 0.747 0.465 0.933 0.533 CB 0.898 25 residues pruned to eliminate duplicates Z: 10 9.370 1.911 0.697 0.498 0.889 0.556 CB 1.086 10 residues pruned to eliminate duplicates Z: 10 7.622 1.805 0.221 0.607 0.778 0.667 CA 1.339 10 residues pruned to eliminate duplicates 6 1.316 1.095 0.255 0.478 1.000 0.600 N 0.438 ? Z: 30 11.123 1.817 0.709 0.251 0.862 0.483 CB 1.027 30 residues pruned to eliminate duplicates Z: 11 8.289 1.972 0.722 0.408 0.700 0.600 CB 1.214 Z: 7 8.020 1.699 0.267 0.690 1.000 0.667 CB 1.279 7 residues pruned to eliminate duplicates Z: 9 9.564 1.703 0.482 0.557 0.875 0.500 C 1.448 9 residues pruned to eliminate duplicates Z: 15 11.336 1.792 0.596 0.418 0.786 0.429 CB 1.468 15 residues pruned to eliminate duplicates Z: 8 3.535 1.501 0.451 0.334 0.857 0.571 CB 0.858 Z: 14 15.268 1.850 0.673 0.510 0.923 0.615 CB 1.469 13 residues pruned to eliminate duplicates Z: 12 6.423 1.902 0.572 0.469 0.818 0.455 CB 0.817 12 residues pruned to eliminate duplicates Z: 6 5.811 1.618 1.120 0.444 0.800 0.400 CB 1.003 Z: 6 2.240 1.598 0.034 0.368 0.600 0.400 CB 1.164 Z: 17 12.993 1.957 0.736 0.458 0.875 0.750 CB 1.140 17 residues pruned to eliminate duplicates Z: 14 7.996 1.829 0.481 0.334 0.769 0.462 CB 1.275 11 residues pruned to eliminate duplicates Z: 14 12.301 1.961 0.546 0.461 1.000 0.615 CB 1.172 14 residues pruned to eliminate duplicates Z: 6 3.697 1.267 0.372 0.629 1.000 0.600 O 0.843 Z: 65 31.433 2.005 0.814 0.421 0.891 0.609 CB 1.317 65 residues pruned to eliminate duplicates Z: 12 2.794 1.488 0.502 0.228 0.545 0.273 CB 0.949 Z: 35 16.699 1.875 0.427 0.483 0.853 0.471 CB 1.276 34 residues pruned to eliminate duplicates Z: 8 4.320 1.470 0.554 0.317 0.857 0.571 CB 1.021 8 residues pruned to eliminate duplicates Z: 22 12.875 2.134 0.445 0.279 0.762 0.381 CB 1.535 30 residues pruned to eliminate duplicates Z: 35 16.260 1.939 0.676 0.411 0.794 0.529 CB 1.185 35 residues pruned to eliminate duplicates Z: 22 11.296 1.836 0.689 0.301 0.810 0.429 CB 1.227 22 residues pruned to eliminate duplicates Z: 9 7.516 1.984 0.398 0.522 0.875 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 17 7.297 1.761 0.618 0.310 0.750 0.312 CB 1.054 17 residues pruned to eliminate duplicates Z: 29 22.983 1.972 0.949 0.524 0.857 0.607 CB 1.288 37 residues pruned to eliminate duplicates Z: 25 14.373 1.924 0.686 0.315 0.875 0.542 CB 1.267 26 residues pruned to eliminate duplicates Z: 39 20.943 1.906 0.822 0.329 0.842 0.526 CB 1.402 39 residues pruned to eliminate duplicates Z: 29 12.302 1.677 0.629 0.409 0.821 0.643 CB 1.140 29 residues pruned to eliminate duplicates Z: 18 10.294 1.788 0.832 0.330 0.824 0.529 CB 1.115 18 residues pruned to eliminate duplicates Z: 28 17.393 1.911 0.852 0.357 0.889 0.630 CB 1.241 28 residues pruned to eliminate duplicates Z: 28 19.210 1.879 0.832 0.378 0.889 0.481 CB 1.377 28 residues pruned to eliminate duplicates Z: 16 11.225 1.867 0.638 0.406 0.800 0.733 CB 1.307 20 residues pruned to eliminate duplicates Z: 9 5.390 1.690 0.115 0.396 1.000 0.500 CB 1.128 9 residues pruned to eliminate duplicates Z: 13 8.103 1.614 0.476 0.342 0.917 0.667 CA 1.273 13 residues pruned to eliminate duplicates Z: 18 11.895 1.926 0.368 0.417 0.824 0.471 CB 1.450 18 residues pruned to eliminate duplicates Z: 28 16.504 1.922 0.647 0.354 0.815 0.444 CB 1.443 28 residues pruned to eliminate duplicates Z: 10 10.204 1.874 0.675 0.652 1.000 0.778 CB 0.940 10 residues pruned to eliminate duplicates Z: 6 6.735 1.648 0.741 0.496 1.000 0.800 N 1.054 Z: 20 10.702 1.803 0.714 0.317 0.842 0.632 CB 1.154 20 residues pruned to eliminate duplicates Z: 18 12.337 1.800 0.913 0.537 0.824 0.588 CB 1.017 18 residues pruned to eliminate duplicates Z: 7 3.564 1.463 0.374 0.442 0.833 0.500 CB 0.922 7 residues pruned to eliminate duplicates Z: 15 12.244 1.881 0.732 0.519 0.929 0.786 CB 1.062 15 residues pruned to eliminate duplicates Z: 16 12.378 1.858 0.608 0.334 0.867 0.533 CA 1.481 16 residues pruned to eliminate duplicates Z: 7 3.138 1.581 0.704 0.164 0.667 0.333 CB 1.075 Z: 21 12.471 1.717 0.649 0.454 0.950 0.550 CB 1.087 21 residues pruned to eliminate duplicates Z: 6 4.071 1.470 0.350 0.461 1.000 0.600 CB 0.955 Z: 28 18.746 1.869 1.005 0.322 0.926 0.481 CB 1.265 28 residues pruned to eliminate duplicates Z: 11 4.514 1.566 0.349 0.510 0.800 0.800 CB 0.837 12 residues pruned to eliminate duplicates Z: 11 11.082 1.999 0.552 0.476 1.000 0.500 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 12.753 1.762 0.821 0.494 0.900 0.600 CA 1.404 11 residues pruned to eliminate duplicates Z: 18 5.731 1.712 0.289 0.245 0.765 0.294 CB 1.106 18 residues pruned to eliminate duplicates Z: 27 20.080 1.863 0.868 0.496 0.923 0.654 CB 1.230 27 residues pruned to eliminate duplicates Z: 33 17.104 1.849 0.461 0.427 0.938 0.531 CB 1.287 33 residues pruned to eliminate duplicates Z: 21 11.031 1.841 0.680 0.408 0.850 0.650 CB 1.033 15 residues pruned to eliminate duplicates Z: 23 9.829 1.953 0.785 0.290 0.727 0.591 CB 1.047 23 residues pruned to eliminate duplicates Z: 6 10.407 1.721 1.250 0.609 1.000 0.600 CA 1.084 6 residues pruned to eliminate duplicates Z: 14 6.720 1.720 0.413 0.348 0.923 0.462 CB 0.980 14 residues pruned to eliminate duplicates Z: 6 2.098 1.551 0.789 0.296 0.600 0.600 N 0.708 274 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 90 D: 24 E: 53 F: 62 G: 27 CC for partial structure against native data = 37.09 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.425, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.497, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.627, Connect. = 0.820 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1310 peaks > 0.5 sigma used to seed fragment search Space for about 344 unique residues taking solvent into account 339 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 10.613 1.996 0.487 0.363 0.833 0.667 CB 1.435 B: 14 14.052 2.106 0.567 0.471 0.846 0.538 CB 1.437 C: 6 8.986 1.831 0.712 0.733 0.800 0.600 N 1.300 D: 9 12.507 2.076 0.773 0.589 0.875 0.625 CB 1.261 9 residues pruned to eliminate duplicates E: 7 6.040 1.770 0.211 0.670 1.000 0.833 CB 0.984 F: 12 16.126 2.188 1.190 0.379 1.000 0.364 CB 1.155 7 residues pruned to eliminate duplicates G: 14 13.118 2.075 0.751 0.456 0.846 0.692 CB 1.237 14 residues pruned to eliminate duplicates H: 10 13.869 1.990 0.833 0.474 0.889 0.667 CB 1.465 12 residues pruned to eliminate duplicates I: 46 29.649 2.036 0.919 0.407 0.889 0.578 CB 1.403 12 residues pruned to eliminate duplicates J: 16 13.743 2.087 0.524 0.396 1.000 0.600 CB 1.245 13 residues pruned to eliminate duplicates K: 15 11.953 1.960 0.438 0.361 0.929 0.500 CB 1.418 16 residues pruned to eliminate duplicates L: 12 25.646 2.112 1.127 0.617 1.000 0.545 CB 1.540 M: 11 26.161 2.013 1.170 0.637 1.000 0.800 CA 1.665 12 residues pruned to eliminate duplicates N: 12 21.109 2.046 1.330 0.557 0.909 0.455 CB 1.389 12 residues pruned to eliminate duplicates O: 9 9.378 1.792 0.302 0.445 1.000 0.625 CB 1.504 P: 46 29.614 2.111 0.894 0.404 0.889 0.489 CB 1.373 45 residues pruned to eliminate duplicates Q: 51 23.273 2.029 0.556 0.375 0.880 0.480 CB 1.353 9 residues pruned to eliminate duplicates R: 51 26.018 1.995 0.784 0.391 0.900 0.480 CB 1.289 47 residues pruned to eliminate duplicates S: 27 20.668 2.133 0.687 0.351 0.885 0.577 CB 1.496 26 residues pruned to eliminate duplicates T: 31 17.205 2.055 0.435 0.336 0.900 0.533 CB 1.414 31 residues pruned to eliminate duplicates U: 24 22.548 1.961 0.864 0.477 0.913 0.696 CB 1.442 10 residues pruned to eliminate duplicates V: 30 18.687 2.052 0.518 0.395 0.897 0.724 CB 1.388 30 residues pruned to eliminate duplicates W: 11 10.915 2.042 0.756 0.414 0.800 0.600 CB 1.317 11 residues pruned to eliminate duplicates X: 21 15.005 2.055 0.446 0.461 0.950 0.700 CB 1.237 17 residues pruned to eliminate duplicates Y: 18 12.936 1.869 0.618 0.333 0.882 0.529 CB 1.412 18 residues pruned to eliminate duplicates Z: 25 19.186 2.158 0.716 0.351 0.833 0.667 CB 1.491 25 residues pruned to eliminate duplicates Z: 31 23.338 2.180 0.756 0.417 0.800 0.433 CB 1.518 6 residues pruned to eliminate duplicates Z: 98 39.100 2.105 0.778 0.384 0.866 0.474 CB 1.385 87 residues pruned to eliminate duplicates Z: 40 15.926 1.907 0.603 0.274 0.795 0.513 CB 1.356 40 residues pruned to eliminate duplicates Z: 31 21.386 2.052 0.947 0.418 0.867 0.533 CB 1.229 31 residues pruned to eliminate duplicates Z: 37 18.861 2.072 0.580 0.333 0.861 0.417 CB 1.339 37 residues pruned to eliminate duplicates Z: 12 13.219 1.960 0.582 0.534 0.909 0.727 CB 1.367 12 residues pruned to eliminate duplicates Z: 8 9.808 1.770 0.723 0.547 1.000 0.571 CB 1.161 9 residues pruned to eliminate duplicates Z: 16 11.247 1.948 0.650 0.504 0.867 0.667 CB 1.038 16 residues pruned to eliminate duplicates Z: 46 25.159 2.079 0.723 0.390 0.889 0.578 CB 1.323 46 residues pruned to eliminate duplicates Z: 33 24.201 2.153 0.629 0.378 0.875 0.281 CB 1.588 33 residues pruned to eliminate duplicates Z: 38 17.692 1.963 0.343 0.436 0.865 0.486 CB 1.364 Z: 14 5.457 1.710 0.370 0.287 0.692 0.385 CB 1.186 14 residues pruned to eliminate duplicates Z: 26 20.357 2.106 0.610 0.395 0.920 0.600 CB 1.458 26 residues pruned to eliminate duplicates Z: 66 31.288 2.095 0.818 0.410 0.846 0.523 CB 1.324 66 residues pruned to eliminate duplicates Z: 12 18.295 2.043 0.939 0.585 0.909 0.545 CB 1.412 12 residues pruned to eliminate duplicates Z: 48 26.258 2.075 0.775 0.312 0.809 0.489 CB 1.584 48 residues pruned to eliminate duplicates Z: 6 3.085 1.718 0.927 0.719 0.800 0.600 CB 0.427 6 residues pruned to eliminate duplicates Z: 8 8.312 1.873 0.492 0.444 0.857 0.571 CA 1.389 8 residues pruned to eliminate duplicates Z: 23 17.792 2.094 0.617 0.294 0.955 0.545 CB 1.478 23 residues pruned to eliminate duplicates Z: 17 11.146 1.778 0.477 0.409 0.750 0.500 N 1.557 13 residues pruned to eliminate duplicates Z: 55 23.443 2.007 0.612 0.357 0.852 0.574 CB 1.351 54 residues pruned to eliminate duplicates Z: 23 12.823 1.859 0.725 0.241 0.727 0.455 CB 1.581 23 residues pruned to eliminate duplicates Z: 93 40.852 2.125 0.734 0.370 0.924 0.467 CB 1.439 93 residues pruned to eliminate duplicates Z: 51 30.147 2.164 0.826 0.372 0.800 0.460 CB 1.546 51 residues pruned to eliminate duplicates Z: 33 21.913 2.048 0.554 0.453 0.906 0.438 CB 1.409 37 residues pruned to eliminate duplicates Z: 51 21.459 2.010 0.549 0.361 0.840 0.480 CB 1.347 51 residues pruned to eliminate duplicates Z: 31 14.597 1.869 0.494 0.400 0.900 0.600 CB 1.178 30 residues pruned to eliminate duplicates Z: 7 2.869 1.580 0.311 0.417 0.500 0.333 N 1.233 7 residues pruned to eliminate duplicates Z: 17 15.190 1.943 0.556 0.412 0.938 0.562 CB 1.469 17 residues pruned to eliminate duplicates Z: 6 3.844 1.722 0.591 0.340 0.600 0.400 CA 1.245 6 residues pruned to eliminate duplicates Z: 14 12.063 2.047 0.538 0.443 0.846 0.538 CB 1.331 14 residues pruned to eliminate duplicates Z: 9 4.600 1.754 0.244 0.471 0.875 0.750 CB 0.877 9 residues pruned to eliminate duplicates Z: 30 16.983 1.971 0.438 0.423 0.897 0.586 CB 1.345 30 residues pruned to eliminate duplicates Z: 26 17.848 2.166 0.499 0.350 0.880 0.640 CB 1.470 26 residues pruned to eliminate duplicates Z: 44 22.992 2.027 0.753 0.387 0.860 0.512 CB 1.293 44 residues pruned to eliminate duplicates Z: 7 6.893 1.733 0.731 0.388 0.833 0.667 CB 1.268 Z: 50 27.693 2.102 0.758 0.374 0.837 0.469 CB 1.464 50 residues pruned to eliminate duplicates Z: 48 29.123 2.092 0.849 0.380 0.872 0.553 CB 1.431 48 residues pruned to eliminate duplicates Z: 17 13.673 1.964 0.625 0.434 0.875 0.625 CB 1.311 17 residues pruned to eliminate duplicates Z: 6 10.052 2.204 0.524 0.584 0.800 0.800 CA 1.543 7 residues pruned to eliminate duplicates Z: 6 9.136 1.836 0.600 0.674 0.800 0.800 N 1.482 7 residues pruned to eliminate duplicates Z: 6 14.003 2.021 0.967 0.733 0.800 0.800 N 1.597 6 residues pruned to eliminate duplicates Z: 9 10.585 1.846 0.421 0.496 0.875 0.500 CB 1.637 9 residues pruned to eliminate duplicates Z: 16 10.502 1.928 0.421 0.485 0.800 0.533 CB 1.255 16 residues pruned to eliminate duplicates Z: 45 31.854 2.075 0.943 0.460 0.886 0.500 CB 1.399 44 residues pruned to eliminate duplicates Z: 16 14.403 1.977 0.848 0.393 0.800 0.533 CB 1.424 11 residues pruned to eliminate duplicates Z: 41 17.871 1.923 0.448 0.388 0.850 0.575 CB 1.345 80 residues pruned to eliminate duplicates Z: 18 13.029 2.074 1.088 0.427 0.765 0.529 CB 1.030 18 residues pruned to eliminate duplicates Z: 19 16.442 2.000 0.669 0.348 0.889 0.500 CB 1.540 19 residues pruned to eliminate duplicates Z: 27 16.175 1.991 0.521 0.415 0.846 0.538 CB 1.353 27 residues pruned to eliminate duplicates Z: 54 19.419 1.968 0.647 0.308 0.811 0.491 CB 1.255 54 residues pruned to eliminate duplicates Z: 9 11.373 1.981 0.450 0.477 1.000 0.750 CA 1.434 9 residues pruned to eliminate duplicates Z: 9 8.564 1.797 0.407 0.585 1.000 1.000 CB 1.103 Z: 50 25.168 2.084 0.720 0.407 0.796 0.490 CB 1.389 50 residues pruned to eliminate duplicates Z: 46 29.566 2.100 0.889 0.391 0.889 0.578 CB 1.403 46 residues pruned to eliminate duplicates Z: 21 11.839 1.822 0.752 0.344 0.900 0.400 CB 1.092 20 residues pruned to eliminate duplicates Z: 11 3.958 1.487 0.357 0.192 0.800 0.400 CB 1.120 Z: 35 22.407 2.036 0.476 0.477 0.912 0.441 CB 1.435 Z: 38 24.022 2.037 0.768 0.408 0.865 0.568 CB 1.396 38 residues pruned to eliminate duplicates Z: 34 22.671 2.091 0.597 0.366 0.939 0.545 CB 1.452 34 residues pruned to eliminate duplicates Z: 18 16.804 2.054 0.443 0.504 0.882 0.412 CB 1.552 18 residues pruned to eliminate duplicates Z: 24 17.729 2.016 0.366 0.468 0.957 0.478 CB 1.450 24 residues pruned to eliminate duplicates Z: 7 6.650 1.535 0.567 0.545 0.833 0.500 O 1.295 7 residues pruned to eliminate duplicates Z: 24 19.040 2.097 0.374 0.470 0.913 0.522 CB 1.556 24 residues pruned to eliminate duplicates Z: 13 9.480 1.847 0.545 0.472 0.833 0.583 CB 1.184 13 residues pruned to eliminate duplicates Z: 12 17.277 1.970 1.002 0.554 0.909 0.909 CA 1.378 11 residues pruned to eliminate duplicates Z: 11 18.474 1.929 0.871 0.708 0.900 0.800 C 1.490 11 residues pruned to eliminate duplicates Z: 27 22.175 2.088 0.783 0.372 0.923 0.538 CB 1.451 27 residues pruned to eliminate duplicates Z: 38 16.691 1.912 0.297 0.414 0.919 0.459 CB 1.317 38 residues pruned to eliminate duplicates Z: 20 13.238 2.009 0.426 0.482 0.947 0.684 CB 1.140 20 residues pruned to eliminate duplicates Z: 6 3.150 1.730 0.232 0.249 0.600 0.400 O 1.470 6 residues pruned to eliminate duplicates Z: 10 10.600 2.083 0.515 0.405 0.889 0.444 CB 1.391 10 residues pruned to eliminate duplicates Z: 35 19.572 1.975 0.490 0.424 0.941 0.529 CB 1.312 35 residues pruned to eliminate duplicates Z: 14 4.892 1.641 0.315 0.408 0.769 0.538 CB 0.901 14 residues pruned to eliminate duplicates Z: 54 24.793 1.998 0.646 0.383 0.868 0.566 CB 1.351 60 residues pruned to eliminate duplicates Z: 18 16.552 1.924 0.497 0.461 1.000 0.353 CA 1.451 18 residues pruned to eliminate duplicates Z: 7 5.444 1.715 0.397 0.701 1.000 0.667 CB 0.773 7 residues pruned to eliminate duplicates Z: 10 9.731 1.840 0.676 0.350 0.889 0.444 CB 1.392 10 residues pruned to eliminate duplicates Z: 12 10.294 1.975 0.375 0.502 0.818 0.636 CB 1.395 12 residues pruned to eliminate duplicates Z: 61 31.960 2.032 0.940 0.434 0.917 0.583 CB 1.222 61 residues pruned to eliminate duplicates Z: 16 18.232 2.129 0.717 0.318 0.933 0.533 CB 1.687 16 residues pruned to eliminate duplicates Z: 6 6.107 1.545 0.345 0.790 0.800 0.400 CB 1.273 6 residues pruned to eliminate duplicates Z: 34 20.514 2.058 0.464 0.464 0.879 0.485 CB 1.398 34 residues pruned to eliminate duplicates Z: 40 27.164 2.096 0.793 0.425 0.897 0.564 CB 1.395 40 residues pruned to eliminate duplicates Z: 6 3.528 1.419 0.735 0.426 0.800 0.400 CB 0.865 Z: 45 28.484 2.119 0.826 0.368 0.841 0.455 CB 1.521 46 residues pruned to eliminate duplicates Z: 6 6.254 1.803 0.577 0.525 0.800 0.800 CB 1.199 6 residues pruned to eliminate duplicates Z: 60 30.560 2.035 0.826 0.416 0.898 0.627 CB 1.300 60 residues pruned to eliminate duplicates Z: 61 34.256 2.108 0.933 0.453 0.883 0.583 CB 1.289 61 residues pruned to eliminate duplicates Z: 20 13.263 1.991 0.289 0.549 0.947 0.632 CB 1.193 20 residues pruned to eliminate duplicates Z: 6 4.857 1.329 1.106 0.487 0.800 0.400 O 0.983 Z: 24 18.997 2.176 0.946 0.408 0.870 0.565 CB 1.185 24 residues pruned to eliminate duplicates Z: 47 23.704 1.985 0.685 0.358 0.870 0.435 CB 1.401 47 residues pruned to eliminate duplicates Z: 52 26.570 2.133 0.647 0.306 0.882 0.353 CB 1.490 52 residues pruned to eliminate duplicates Z: 12 12.556 2.007 0.377 0.444 0.909 0.545 O 1.595 12 residues pruned to eliminate duplicates Z: 41 17.247 1.975 0.464 0.317 0.875 0.550 CB 1.320 41 residues pruned to eliminate duplicates Z: 13 16.879 2.006 0.783 0.536 1.000 0.500 CB 1.314 13 residues pruned to eliminate duplicates Z: 32 14.051 1.987 0.585 0.304 0.742 0.452 CB 1.344 32 residues pruned to eliminate duplicates Z: 19 17.359 2.099 0.658 0.452 1.000 0.611 CB 1.236 23 residues pruned to eliminate duplicates Z: 22 15.564 1.867 0.569 0.400 0.857 0.476 CB 1.503 22 residues pruned to eliminate duplicates Z: 9 9.746 1.802 0.731 0.478 0.750 0.625 CA 1.507 8 residues pruned to eliminate duplicates Z: 21 8.652 1.748 0.529 0.410 0.800 0.350 CB 0.994 21 residues pruned to eliminate duplicates 9 1.824 1.284 0.525 0.275 0.625 0.250 N 0.681 ? Z: 9 3.670 1.502 0.248 0.269 0.875 0.250 CB 1.028 Z: 8 4.799 1.632 0.141 0.372 0.857 0.429 CB 1.304 Z: 9 5.887 1.749 0.575 0.354 0.750 0.375 CA 1.179 9 residues pruned to eliminate duplicates Z: 6 2.003 1.412 0.309 0.409 0.600 0.400 CB 0.889 Z: 8 6.776 1.575 0.999 0.448 0.714 0.571 CB 1.201 8 residues pruned to eliminate duplicates 6 1.517 1.478 0.180 0.347 0.600 0.400 C 0.765 ? Z: 17 10.649 1.881 0.698 0.396 0.875 0.500 CB 1.064 17 residues pruned to eliminate duplicates Z: 43 23.789 1.969 0.549 0.461 0.905 0.571 CB 1.385 35 residues pruned to eliminate duplicates Z: 10 4.280 1.567 0.422 0.384 0.778 0.444 CB 0.931 4 residues pruned to eliminate duplicates Z: 6 4.750 1.447 0.414 0.563 1.000 0.800 CB 0.976 6 residues pruned to eliminate duplicates Z: 8 3.734 1.863 0.186 0.203 0.857 0.429 CB 1.059 Z: 26 17.719 2.083 0.551 0.400 0.920 0.680 CB 1.325 26 residues pruned to eliminate duplicates Z: 11 11.465 1.812 0.823 0.490 0.800 0.500 CB 1.386 11 residues pruned to eliminate duplicates Z: 22 14.052 1.785 0.683 0.400 0.905 0.429 CB 1.254 22 residues pruned to eliminate duplicates Z: 7 3.406 1.669 -0.124 0.450 0.833 0.667 CB 1.202 7 1.931 1.756 -0.254 0.470 0.667 0.500 CB 0.931 ? Z: 21 11.937 1.799 0.511 0.523 0.850 0.450 CB 1.129 21 residues pruned to eliminate duplicates Z: 14 7.210 1.736 0.327 0.346 0.846 0.538 CB 1.213 14 residues pruned to eliminate duplicates Z: 16 12.467 2.041 0.295 0.441 0.933 0.467 CB 1.387 16 residues pruned to eliminate duplicates Z: 12 8.875 1.858 0.496 0.359 0.818 0.545 CB 1.371 12 residues pruned to eliminate duplicates Z: 12 7.744 1.700 0.505 0.595 0.909 0.727 CB 0.917 12 residues pruned to eliminate duplicates Z: 8 2.898 1.493 0.588 0.339 0.571 0.429 N 0.964 Z: 7 6.104 1.561 0.657 0.607 1.000 0.667 CB 0.870 7 residues pruned to eliminate duplicates Z: 19 12.500 2.020 0.409 0.317 0.833 0.333 CB 1.520 19 residues pruned to eliminate duplicates Z: 64 32.140 2.118 0.702 0.346 0.873 0.429 CB 1.520 64 residues pruned to eliminate duplicates Z: 6 4.093 1.395 0.188 0.775 1.000 0.800 CB 0.866 6 residues pruned to eliminate duplicates Z: 6 3.350 1.681 0.632 0.532 0.600 0.400 CB 0.881 Z: 9 16.075 2.008 0.772 0.686 1.000 0.875 CB 1.347 9 residues pruned to eliminate duplicates Z: 15 9.944 1.760 0.721 0.467 0.786 0.571 CB 1.155 15 residues pruned to eliminate duplicates Z: 28 24.814 2.122 0.999 0.546 0.852 0.630 CB 1.263 28 residues pruned to eliminate duplicates Z: 6 3.510 1.878 0.064 0.213 0.800 0.200 CB 1.378 Z: 55 25.152 1.982 0.642 0.390 0.870 0.574 CB 1.358 56 residues pruned to eliminate duplicates Z: 35 22.244 2.031 0.432 0.499 0.912 0.441 CB 1.440 35 residues pruned to eliminate duplicates Z: 9 8.926 1.748 0.487 0.628 1.000 0.625 CB 1.077 8 residues pruned to eliminate duplicates Z: 20 14.803 1.949 0.325 0.511 0.895 0.526 CB 1.454 20 residues pruned to eliminate duplicates Z: 8 5.097 1.900 0.014 0.478 0.857 0.429 CB 1.193 8 residues pruned to eliminate duplicates Z: 12 4.018 1.524 0.209 0.319 0.818 0.545 CB 0.982 9 residues pruned to eliminate duplicates Z: 10 3.262 1.437 0.050 0.370 0.778 0.556 CB 1.065 Z: 21 11.946 1.924 0.349 0.345 0.850 0.300 CB 1.432 21 residues pruned to eliminate duplicates Z: 8 2.794 1.538 0.415 0.429 0.571 0.429 CB 0.915 Z: 6 4.035 1.571 -0.113 0.604 1.000 0.200 N 1.173 Z: 45 32.611 2.124 0.923 0.458 0.909 0.636 CB 1.382 45 residues pruned to eliminate duplicates Z: 10 3.118 1.607 -0.191 0.325 0.889 0.556 CB 1.089 10 residues pruned to eliminate duplicates Z: 12 5.384 1.616 0.043 0.467 0.909 0.636 CB 1.095 12 residues pruned to eliminate duplicates Z: 17 14.703 1.970 0.843 0.555 0.812 0.375 CB 1.181 17 residues pruned to eliminate duplicates Z: 6 5.674 1.596 0.425 0.573 0.800 0.600 N 1.300 Z: 31 21.220 2.127 0.553 0.374 0.867 0.433 CB 1.548 31 residues pruned to eliminate duplicates Z: 38 28.157 2.089 0.926 0.521 0.892 0.649 CB 1.263 38 residues pruned to eliminate duplicates Z: 10 3.492 1.620 0.087 0.387 0.778 0.667 CB 0.958 9 residues pruned to eliminate duplicates Z: 18 11.296 1.834 0.440 0.447 0.765 0.471 CB 1.432 18 residues pruned to eliminate duplicates Z: 6 2.362 1.435 0.349 0.511 0.800 0.400 CB 0.675 Z: 20 13.109 2.046 0.401 0.523 0.842 0.526 CB 1.219 20 residues pruned to eliminate duplicates Z: 6 2.722 1.779 -0.221 0.565 1.000 0.800 CB 0.825 Z: 6 4.198 1.647 0.906 0.280 0.600 0.400 CA 1.278 6 residues pruned to eliminate duplicates Z: 65 31.200 2.071 0.708 0.404 0.875 0.547 CB 1.394 65 residues pruned to eliminate duplicates Z: 17 17.398 2.100 0.418 0.489 0.938 0.500 CB 1.575 17 residues pruned to eliminate duplicates Z: 17 6.826 1.677 0.315 0.306 0.875 0.562 CB 1.097 27 residues pruned to eliminate duplicates Z: 8 10.538 1.745 0.916 0.793 1.000 0.714 CB 0.922 Z: 21 8.339 1.829 0.497 0.340 0.600 0.400 CA 1.352 21 residues pruned to eliminate duplicates Z: 11 9.310 1.835 0.844 0.340 0.700 0.400 CA 1.480 11 residues pruned to eliminate duplicates Z: 18 13.078 2.023 0.472 0.328 0.882 0.471 CB 1.459 18 residues pruned to eliminate duplicates Z: 6 8.132 1.962 0.321 0.654 0.800 0.400 CB 1.520 6 residues pruned to eliminate duplicates Z: 7 5.384 1.831 0.710 0.387 0.833 0.667 CB 0.950 3 residues pruned to eliminate duplicates Z: 6 4.393 1.598 0.229 0.470 1.000 0.800 CB 1.032 Z: 14 8.977 1.826 0.267 0.498 0.923 0.846 CB 1.169 14 residues pruned to eliminate duplicates Z: 24 19.205 2.104 1.223 0.391 0.783 0.522 CB 1.227 24 residues pruned to eliminate duplicates Z: 19 10.332 1.830 0.658 0.188 0.833 0.500 CB 1.399 19 residues pruned to eliminate duplicates Z: 7 2.992 1.503 0.621 0.333 0.500 0.500 CB 1.204 Z: 8 9.314 1.762 0.465 0.540 1.000 0.571 CA 1.312 8 residues pruned to eliminate duplicates Z: 11 12.771 1.932 0.601 0.585 0.900 0.700 CB 1.337 11 residues pruned to eliminate duplicates Z: 34 19.396 2.042 0.422 0.487 0.939 0.545 CB 1.255 34 residues pruned to eliminate duplicates Z: 6 6.361 1.902 0.608 0.644 0.800 0.800 CB 1.017 6 residues pruned to eliminate duplicates Z: 10 15.124 1.881 0.633 0.551 1.000 0.778 CB 1.561 10 residues pruned to eliminate duplicates Z: 18 6.830 1.556 0.703 0.320 0.765 0.529 CB 0.997 18 residues pruned to eliminate duplicates Z: 18 16.970 2.028 0.649 0.363 0.882 0.471 CB 1.616 18 residues pruned to eliminate duplicates Z: 31 16.627 1.961 0.783 0.326 0.767 0.467 CB 1.372 31 residues pruned to eliminate duplicates Z: 36 17.970 2.003 0.392 0.394 0.857 0.400 CB 1.422 36 residues pruned to eliminate duplicates Z: 6 10.774 2.214 1.112 0.492 0.800 0.600 CB 1.298 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 2.000 1.401 0.471 0.190 0.800 0.400 CB 0.786 ? Z: 19 5.702 1.628 0.379 0.212 0.778 0.389 CB 1.082 18 residues pruned to eliminate duplicates Z: 6 2.249 1.221 0.159 0.419 0.800 0.600 C 0.967 6 residues pruned to eliminate duplicates Z: 17 5.714 1.619 0.188 0.299 0.812 0.562 CB 1.144 19 residues pruned to eliminate duplicates Z: 6 4.414 1.605 0.247 0.335 1.000 0.800 CA 1.182 6 residues pruned to eliminate duplicates Z: 15 19.736 2.030 1.142 0.512 0.857 0.500 CB 1.398 15 residues pruned to eliminate duplicates Z: 12 23.619 2.116 1.183 0.616 0.909 0.545 CB 1.519 12 residues pruned to eliminate duplicates Z: 26 23.162 1.971 0.793 0.448 0.960 0.560 CB 1.440 28 residues pruned to eliminate duplicates Z: 7 6.369 1.450 1.046 0.515 0.833 0.500 CA 1.036 Z: 8 7.733 1.584 1.055 0.490 0.857 0.714 CA 1.057 13 residues pruned to eliminate duplicates Z: 6 3.816 1.921 0.658 0.303 0.600 0.400 CB 1.113 6 residues pruned to eliminate duplicates Z: 79 38.831 2.160 0.856 0.351 0.859 0.436 CB 1.500 79 residues pruned to eliminate duplicates Z: 34 20.587 2.088 0.811 0.372 0.879 0.606 CB 1.238 34 residues pruned to eliminate duplicates Z: 19 14.410 2.161 1.037 0.362 0.833 0.667 CB 1.074 19 residues pruned to eliminate duplicates Z: 17 22.371 2.253 1.214 0.486 0.875 0.562 CB 1.300 17 residues pruned to eliminate duplicates Z: 32 21.530 2.143 0.881 0.446 0.839 0.645 CB 1.210 32 residues pruned to eliminate duplicates Z: 45 23.223 2.098 0.846 0.358 0.773 0.523 CB 1.363 45 residues pruned to eliminate duplicates Z: 89 33.940 2.029 0.682 0.385 0.864 0.534 CB 1.386 106 residues pruned to eliminate duplicates Z: 8 6.646 1.603 0.938 0.316 0.857 0.571 CA 1.156 8 residues pruned to eliminate duplicates Z: 23 26.779 2.109 1.116 0.450 0.955 0.545 CB 1.410 23 residues pruned to eliminate duplicates Z: 24 24.783 2.191 1.118 0.490 0.913 0.565 CB 1.232 24 residues pruned to eliminate duplicates Z: 23 24.076 2.135 1.205 0.447 0.864 0.500 CB 1.333 23 residues pruned to eliminate duplicates Z: 48 24.673 2.064 0.655 0.399 0.872 0.511 CB 1.343 48 residues pruned to eliminate duplicates Z: 21 25.606 2.256 1.032 0.485 0.900 0.800 CB 1.409 21 residues pruned to eliminate duplicates Z: 12 10.236 2.109 0.803 0.289 0.909 0.545 CB 1.132 12 residues pruned to eliminate duplicates Z: 14 10.148 1.992 1.008 0.225 0.846 0.692 CB 1.146 14 residues pruned to eliminate duplicates Z: 10 13.812 2.076 0.944 0.686 0.889 0.444 CB 1.082 10 residues pruned to eliminate duplicates Z: 27 25.749 2.200 0.911 0.471 0.885 0.577 CB 1.398 27 residues pruned to eliminate duplicates Z: 66 31.305 2.066 0.709 0.416 0.862 0.569 CB 1.393 66 residues pruned to eliminate duplicates Z: 34 27.184 2.116 1.030 0.476 0.848 0.606 CB 1.331 34 residues pruned to eliminate duplicates Z: 51 28.202 2.056 0.782 0.403 0.880 0.500 CB 1.370 51 residues pruned to eliminate duplicates Z: 27 20.122 2.027 0.672 0.439 0.885 0.538 CB 1.402 27 residues pruned to eliminate duplicates Z: 60 29.740 2.089 0.785 0.438 0.831 0.559 CB 1.334 60 residues pruned to eliminate duplicates Z: 40 26.411 2.067 0.887 0.464 0.897 0.641 CB 1.254 40 residues pruned to eliminate duplicates Z: 94 40.011 2.099 0.776 0.381 0.882 0.495 CB 1.434 94 residues pruned to eliminate duplicates Z: 93 42.112 2.128 0.824 0.375 0.902 0.489 CB 1.433 93 residues pruned to eliminate duplicates Z: 66 28.341 2.074 0.595 0.323 0.862 0.385 CB 1.499 66 residues pruned to eliminate duplicates Z: 63 27.831 2.118 0.636 0.303 0.855 0.468 CB 1.486 71 residues pruned to eliminate duplicates Z: 17 18.830 2.073 0.716 0.336 1.000 0.438 CA 1.584 17 residues pruned to eliminate duplicates Z: 65 32.950 2.095 0.820 0.386 0.891 0.531 CB 1.368 65 residues pruned to eliminate duplicates Z: 90 36.622 2.117 0.798 0.356 0.854 0.404 CB 1.395 90 residues pruned to eliminate duplicates Z: 128 40.088 2.047 0.711 0.364 0.882 0.488 CB 1.332 181 residues pruned to eliminate duplicates Z: 63 29.337 2.148 0.656 0.330 0.823 0.468 CB 1.535 63 residues pruned to eliminate duplicates Z: 53 33.709 2.080 0.953 0.452 0.885 0.558 CB 1.366 53 residues pruned to eliminate duplicates Z: 51 26.885 2.042 0.839 0.361 0.880 0.500 CB 1.337 51 residues pruned to eliminate duplicates Z: 20 16.098 1.883 0.601 0.401 0.947 0.684 CB 1.435 20 residues pruned to eliminate duplicates Z: 45 28.295 2.112 0.878 0.437 0.864 0.545 CB 1.329 45 residues pruned to eliminate duplicates Z: 94 42.005 2.130 0.813 0.381 0.892 0.441 CB 1.434 94 residues pruned to eliminate duplicates Z: 26 14.149 1.916 0.474 0.351 0.760 0.520 CB 1.550 26 residues pruned to eliminate duplicates Z: 69 32.707 2.078 0.794 0.412 0.897 0.515 CB 1.301 69 residues pruned to eliminate duplicates Z: 35 23.493 2.037 0.741 0.367 0.853 0.471 CB 1.535 35 residues pruned to eliminate duplicates Z: 68 31.892 2.088 0.711 0.332 0.896 0.448 CB 1.463 68 residues pruned to eliminate duplicates Z: 66 36.861 2.104 0.941 0.410 0.908 0.538 CB 1.356 66 residues pruned to eliminate duplicates Z: 58 30.442 2.125 0.739 0.339 0.860 0.439 CB 1.513 58 residues pruned to eliminate duplicates Z: 54 30.672 2.080 0.879 0.424 0.906 0.585 CB 1.288 54 residues pruned to eliminate duplicates Z: 65 34.738 2.126 0.817 0.353 0.891 0.453 CB 1.480 65 residues pruned to eliminate duplicates Z: 69 31.084 2.098 0.774 0.317 0.882 0.500 CB 1.404 69 residues pruned to eliminate duplicates Z: 64 32.739 2.129 0.701 0.355 0.889 0.508 CB 1.499 64 residues pruned to eliminate duplicates Z: 49 29.440 2.146 0.748 0.345 0.896 0.438 CB 1.497 49 residues pruned to eliminate duplicates Z: 19 13.181 2.124 0.692 0.328 0.778 0.444 CB 1.343 19 residues pruned to eliminate duplicates Z: 55 29.146 2.137 0.677 0.342 0.889 0.407 CB 1.480 55 residues pruned to eliminate duplicates Z: 95 35.827 2.111 0.840 0.344 0.809 0.500 CB 1.394 95 residues pruned to eliminate duplicates Z: 42 24.115 2.005 0.711 0.415 0.902 0.512 CB 1.330 42 residues pruned to eliminate duplicates Z: 45 28.139 2.153 0.804 0.356 0.818 0.386 CB 1.560 45 residues pruned to eliminate duplicates Z: 91 38.243 2.123 0.789 0.374 0.833 0.500 CB 1.456 91 residues pruned to eliminate duplicates Z: 40 21.041 2.172 0.472 0.339 0.846 0.359 CB 1.484 40 residues pruned to eliminate duplicates Z: 41 22.977 2.148 0.675 0.362 0.775 0.450 CB 1.512 41 residues pruned to eliminate duplicates Z: 42 26.200 2.138 0.786 0.371 0.878 0.439 CB 1.401 42 residues pruned to eliminate duplicates Z: 35 23.010 2.059 0.618 0.346 0.882 0.382 CB 1.587 35 residues pruned to eliminate duplicates Z: 33 21.969 2.152 0.600 0.363 0.844 0.375 CB 1.550 33 residues pruned to eliminate duplicates Z: 31 20.528 2.157 0.609 0.325 0.867 0.367 CB 1.511 31 residues pruned to eliminate duplicates Z: 32 23.201 2.166 0.729 0.337 0.871 0.484 CB 1.526 32 residues pruned to eliminate duplicates Z: 90 44.025 2.156 0.863 0.370 0.921 0.461 CB 1.450 90 residues pruned to eliminate duplicates Z: 40 26.300 2.171 0.630 0.356 0.897 0.487 CB 1.550 40 residues pruned to eliminate duplicates Z: 33 24.500 2.139 0.682 0.368 0.906 0.531 CB 1.531 33 residues pruned to eliminate duplicates Z: 31 21.103 2.196 0.710 0.387 0.767 0.467 CB 1.508 31 residues pruned to eliminate duplicates Z: 55 26.632 2.078 0.708 0.369 0.833 0.463 CB 1.411 55 residues pruned to eliminate duplicates Z: 35 21.088 2.071 0.687 0.345 0.853 0.382 CB 1.437 35 residues pruned to eliminate duplicates Z: 29 21.057 2.156 0.665 0.331 0.893 0.286 CB 1.493 29 residues pruned to eliminate duplicates Z: 94 39.139 2.105 0.839 0.382 0.839 0.462 CB 1.417 94 residues pruned to eliminate duplicates Z: 30 24.717 2.223 0.692 0.346 0.897 0.379 CB 1.609 30 residues pruned to eliminate duplicates Z: 27 21.101 2.203 0.813 0.345 0.808 0.500 CB 1.518 27 residues pruned to eliminate duplicates Z: 92 37.264 2.115 0.814 0.378 0.846 0.462 CB 1.371 92 residues pruned to eliminate duplicates Z: 32 21.486 2.149 0.563 0.345 0.871 0.355 CB 1.561 32 residues pruned to eliminate duplicates Z: 47 29.725 2.163 0.804 0.371 0.848 0.435 CB 1.521 47 residues pruned to eliminate duplicates Z: 34 22.931 2.104 0.709 0.358 0.818 0.515 CB 1.580 34 residues pruned to eliminate duplicates Z: 55 27.114 2.075 0.727 0.331 0.889 0.389 CB 1.394 55 residues pruned to eliminate duplicates Z: 41 25.434 2.207 0.635 0.345 0.875 0.450 CB 1.508 41 residues pruned to eliminate duplicates Z: 37 27.119 2.249 0.748 0.326 0.861 0.417 CB 1.618 37 residues pruned to eliminate duplicates Z: 10 7.100 1.947 0.672 0.281 0.778 0.444 CB 1.197 10 residues pruned to eliminate duplicates Z: 42 28.071 2.190 0.695 0.332 0.927 0.415 CB 1.532 42 residues pruned to eliminate duplicates Z: 12 8.702 2.012 0.614 0.283 0.727 0.364 CB 1.418 12 residues pruned to eliminate duplicates Z: 92 37.609 2.105 0.781 0.394 0.857 0.484 CB 1.372 92 residues pruned to eliminate duplicates Z: 9 7.899 1.858 0.668 0.361 0.750 0.625 CA 1.396 9 residues pruned to eliminate duplicates Z: 96 39.533 2.081 0.799 0.387 0.884 0.453 CB 1.382 96 residues pruned to eliminate duplicates Z: 17 19.974 1.979 1.050 0.513 0.875 0.562 CB 1.388 17 residues pruned to eliminate duplicates Z: 10 16.181 2.082 0.647 0.485 1.000 0.667 CB 1.597 10 residues pruned to eliminate duplicates Z: 28 17.139 1.997 0.463 0.382 0.889 0.593 CB 1.440 28 residues pruned to eliminate duplicates Z: 13 14.141 2.006 0.552 0.414 1.000 0.583 CB 1.434 13 residues pruned to eliminate duplicates Z: 9 18.660 2.172 0.934 0.576 1.000 0.750 CB 1.460 9 residues pruned to eliminate duplicates Z: 10 12.259 2.159 0.516 0.427 0.889 0.667 CB 1.515 10 residues pruned to eliminate duplicates Z: 14 11.664 1.966 0.700 0.337 0.846 0.692 CB 1.367 14 residues pruned to eliminate duplicates Z: 12 10.966 2.021 0.515 0.379 0.818 0.636 CB 1.503 12 residues pruned to eliminate duplicates Z: 23 13.113 1.972 0.582 0.299 0.818 0.455 CB 1.371 23 residues pruned to eliminate duplicates Z: 30 15.267 1.956 0.500 0.322 0.897 0.586 CB 1.311 30 residues pruned to eliminate duplicates Z: 24 13.279 1.798 0.498 0.333 0.870 0.435 CB 1.420 24 residues pruned to eliminate duplicates Z: 27 15.982 1.945 0.451 0.401 0.885 0.500 CB 1.393 27 residues pruned to eliminate duplicates Z: 25 18.108 1.935 0.643 0.446 0.917 0.500 CB 1.341 25 residues pruned to eliminate duplicates Z: 43 21.721 2.000 0.684 0.309 0.857 0.524 CB 1.434 43 residues pruned to eliminate duplicates Z: 27 13.548 1.870 0.597 0.352 0.692 0.423 CB 1.509 27 residues pruned to eliminate duplicates Z: 31 15.447 1.832 0.556 0.354 0.833 0.533 CB 1.390 31 residues pruned to eliminate duplicates Z: 17 12.257 1.903 0.460 0.386 0.875 0.688 CB 1.423 17 residues pruned to eliminate duplicates Z: 16 13.559 1.902 0.535 0.403 0.867 0.667 CB 1.534 16 residues pruned to eliminate duplicates Z: 16 13.670 1.954 0.512 0.423 0.933 0.733 CB 1.387 16 residues pruned to eliminate duplicates Z: 17 12.044 1.893 0.459 0.399 0.875 0.750 CB 1.386 17 residues pruned to eliminate duplicates Z: 16 15.767 1.979 0.544 0.438 1.000 0.733 CB 1.421 16 residues pruned to eliminate duplicates Z: 17 14.738 1.907 0.612 0.392 0.938 0.625 CB 1.433 17 residues pruned to eliminate duplicates Z: 25 18.765 1.987 0.620 0.400 0.917 0.625 CB 1.443 25 residues pruned to eliminate duplicates Z: 36 22.159 1.997 0.601 0.480 0.886 0.486 CB 1.350 Z: 8 8.443 1.746 0.597 0.578 1.000 0.571 CB 1.061 8 residues pruned to eliminate duplicates Z: 19 14.832 1.848 0.643 0.454 0.889 0.389 CB 1.358 19 residues pruned to eliminate duplicates Z: 38 17.056 1.936 0.362 0.430 0.892 0.378 CB 1.282 38 residues pruned to eliminate duplicates Z: 36 19.258 2.041 0.384 0.429 0.886 0.486 CB 1.400 36 residues pruned to eliminate duplicates Z: 15 14.705 2.122 0.549 0.390 0.857 0.500 CB 1.567 15 residues pruned to eliminate duplicates Z: 36 20.011 2.027 0.510 0.436 0.857 0.457 CB 1.377 36 residues pruned to eliminate duplicates Z: 35 22.873 2.058 0.479 0.458 0.941 0.441 CB 1.429 34 residues pruned to eliminate duplicates Z: 6 4.595 1.742 0.225 0.423 0.800 0.400 CA 1.305 6 residues pruned to eliminate duplicates Z: 43 23.594 1.999 0.513 0.468 0.905 0.405 CB 1.374 35 residues pruned to eliminate duplicates 7 1.804 1.414 0.446 0.275 0.667 0.500 CA 0.697 ? Z: 6 4.815 1.655 0.354 0.350 1.000 0.200 CA 1.130 6 residues pruned to eliminate duplicates Z: 12 12.465 1.970 0.552 0.427 1.000 0.545 CB 1.326 12 residues pruned to eliminate duplicates Z: 35 21.371 2.023 0.416 0.431 0.971 0.441 CB 1.415 35 residues pruned to eliminate duplicates Z: 20 12.896 1.898 0.459 0.386 0.842 0.579 CB 1.432 20 residues pruned to eliminate duplicates Z: 11 10.238 1.989 0.500 0.412 1.000 0.600 CB 1.190 11 residues pruned to eliminate duplicates Z: 34 22.421 2.066 0.457 0.474 0.939 0.455 CB 1.418 34 residues pruned to eliminate duplicates Z: 20 13.406 1.864 0.618 0.502 0.895 0.526 CB 1.138 21 residues pruned to eliminate duplicates Z: 6 3.998 1.846 0.943 0.398 0.600 0.400 CA 0.925 5 residues pruned to eliminate duplicates Z: 6 4.882 1.761 0.387 0.464 1.000 0.600 CB 0.927 Z: 6 5.474 1.850 0.349 0.474 1.000 0.800 CB 1.008 6 residues pruned to eliminate duplicates Z: 6 2.696 1.452 0.682 0.432 0.600 0.600 CA 0.883 6 residues pruned to eliminate duplicates Z: 52 23.450 2.009 0.658 0.354 0.843 0.529 CB 1.369 78 residues pruned to eliminate duplicates Z: 15 9.589 1.907 0.660 0.334 0.714 0.643 CB 1.359 15 residues pruned to eliminate duplicates Z: 28 13.980 1.913 0.438 0.386 0.889 0.593 CB 1.243 28 residues pruned to eliminate duplicates Z: 15 11.357 1.789 0.696 0.391 0.857 0.500 CB 1.309 15 residues pruned to eliminate duplicates Z: 52 21.845 2.033 0.481 0.343 0.882 0.549 CB 1.367 60 residues pruned to eliminate duplicates Z: 29 13.757 1.825 0.568 0.389 0.821 0.571 CB 1.245 29 residues pruned to eliminate duplicates Z: 20 13.012 1.942 0.495 0.441 0.842 0.632 CB 1.297 20 residues pruned to eliminate duplicates Z: 51 22.099 2.023 0.584 0.371 0.840 0.500 CB 1.333 51 residues pruned to eliminate duplicates Z: 20 14.300 1.950 0.639 0.408 0.842 0.526 CB 1.343 20 residues pruned to eliminate duplicates Z: 12 10.502 1.972 0.385 0.499 0.818 0.636 CB 1.418 12 residues pruned to eliminate duplicates Z: 35 17.749 1.999 0.476 0.342 0.853 0.500 CB 1.438 35 residues pruned to eliminate duplicates Z: 12 9.264 1.974 0.279 0.449 0.818 0.455 CB 1.425 12 residues pruned to eliminate duplicates Z: 14 7.218 1.810 0.262 0.422 0.769 0.615 CB 1.236 14 residues pruned to eliminate duplicates Z: 48 18.942 2.003 0.517 0.368 0.787 0.511 CB 1.331 48 residues pruned to eliminate duplicates Z: 50 22.972 2.025 0.643 0.323 0.878 0.592 CB 1.366 50 residues pruned to eliminate duplicates Z: 45 21.298 2.040 0.575 0.371 0.841 0.523 CB 1.364 45 residues pruned to eliminate duplicates Z: 19 13.626 1.988 0.585 0.434 0.833 0.611 CB 1.310 19 residues pruned to eliminate duplicates Z: 50 22.269 2.047 0.584 0.329 0.857 0.551 CB 1.381 50 residues pruned to eliminate duplicates Z: 54 23.090 2.043 0.529 0.359 0.868 0.528 CB 1.361 54 residues pruned to eliminate duplicates Z: 31 17.268 2.072 0.618 0.323 0.833 0.500 CB 1.371 31 residues pruned to eliminate duplicates Z: 30 19.374 2.077 0.551 0.352 0.931 0.448 CB 1.407 30 residues pruned to eliminate duplicates Z: 42 21.300 2.079 0.449 0.355 0.902 0.585 CB 1.432 42 residues pruned to eliminate duplicates Z: 9 3.965 1.787 0.100 0.342 0.750 0.500 CB 1.129 9 residues pruned to eliminate duplicates Z: 44 20.762 2.064 0.519 0.318 0.860 0.535 CB 1.435 44 residues pruned to eliminate duplicates Z: 21 12.132 1.925 0.393 0.397 0.850 0.650 CB 1.326 21 residues pruned to eliminate duplicates Z: 45 19.288 2.051 0.542 0.335 0.818 0.477 CB 1.346 45 residues pruned to eliminate duplicates Z: 48 21.721 2.040 0.613 0.332 0.851 0.596 CB 1.361 48 residues pruned to eliminate duplicates Z: 43 21.197 2.031 0.596 0.368 0.929 0.524 CB 1.252 43 residues pruned to eliminate duplicates Z: 28 17.539 2.133 0.579 0.336 0.852 0.630 CB 1.408 28 residues pruned to eliminate duplicates Z: 27 19.710 2.103 0.602 0.344 0.923 0.577 CB 1.472 27 residues pruned to eliminate duplicates Z: 25 22.184 2.184 0.657 0.373 0.917 0.625 CB 1.563 25 residues pruned to eliminate duplicates Z: 41 25.740 2.073 0.691 0.410 0.925 0.725 CB 1.380 41 residues pruned to eliminate duplicates Z: 18 16.975 2.111 0.640 0.334 0.882 0.529 CB 1.617 18 residues pruned to eliminate duplicates Z: 18 15.702 2.110 0.808 0.264 0.882 0.353 CB 1.482 18 residues pruned to eliminate duplicates Z: 18 16.813 2.090 0.756 0.293 0.941 0.471 CB 1.488 18 residues pruned to eliminate duplicates Z: 25 21.418 2.178 0.684 0.348 0.917 0.583 CB 1.534 25 residues pruned to eliminate duplicates Z: 29 19.823 2.069 0.693 0.299 0.929 0.607 CB 1.443 29 residues pruned to eliminate duplicates Z: 25 20.560 2.182 0.661 0.361 0.875 0.583 CB 1.537 25 residues pruned to eliminate duplicates Z: 30 19.759 2.045 0.582 0.390 0.931 0.655 CB 1.369 30 residues pruned to eliminate duplicates Z: 26 19.912 2.164 0.634 0.341 0.920 0.520 CB 1.455 26 residues pruned to eliminate duplicates Z: 31 19.236 2.098 0.553 0.326 0.933 0.500 CB 1.398 31 residues pruned to eliminate duplicates Z: 32 22.025 2.068 0.630 0.368 0.935 0.677 CB 1.446 32 residues pruned to eliminate duplicates Z: 43 23.313 2.051 0.658 0.379 0.857 0.619 CB 1.403 43 residues pruned to eliminate duplicates Z: 47 21.482 2.024 0.534 0.351 0.891 0.522 CB 1.345 47 residues pruned to eliminate duplicates Z: 20 10.318 2.052 0.657 0.319 0.737 0.421 CB 1.153 20 residues pruned to eliminate duplicates Z: 27 17.960 2.149 0.623 0.347 0.808 0.462 CB 1.476 27 residues pruned to eliminate duplicates Z: 53 23.478 1.995 0.609 0.380 0.904 0.558 CB 1.275 53 residues pruned to eliminate duplicates Z: 35 21.375 2.072 0.676 0.360 0.941 0.647 CB 1.304 35 residues pruned to eliminate duplicates Z: 29 20.076 2.100 0.683 0.350 0.893 0.393 CB 1.414 29 residues pruned to eliminate duplicates Z: 26 14.841 2.015 0.639 0.294 0.800 0.480 CB 1.416 26 residues pruned to eliminate duplicates Z: 15 11.659 2.032 0.403 0.360 1.000 0.571 CB 1.272 15 residues pruned to eliminate duplicates Z: 14 9.572 1.914 0.280 0.303 0.923 0.462 CB 1.462 14 residues pruned to eliminate duplicates Z: 14 7.331 1.816 0.230 0.293 0.769 0.385 CB 1.493 14 residues pruned to eliminate duplicates Z: 12 8.200 1.883 0.276 0.380 0.818 0.455 CA 1.429 12 residues pruned to eliminate duplicates Z: 7 4.595 1.883 -0.091 0.324 0.833 0.500 CA 1.595 7 residues pruned to eliminate duplicates Z: 8 2.119 1.752 -0.042 0.282 0.429 0.286 CB 1.423 8 residues pruned to eliminate duplicates 8 1.810 1.619 -0.018 0.322 0.429 0.286 CB 1.222 ? Z: 28 19.072 1.899 0.538 0.434 0.926 0.593 CB 1.452 28 residues pruned to eliminate duplicates Z: 19 14.630 2.052 0.564 0.381 0.889 0.444 CB 1.372 19 residues pruned to eliminate duplicates Z: 16 12.937 2.054 0.465 0.469 0.867 0.600 CB 1.323 16 residues pruned to eliminate duplicates Z: 25 14.483 2.014 0.208 0.422 0.958 0.583 CB 1.376 25 residues pruned to eliminate duplicates Z: 32 17.082 1.998 0.486 0.500 0.871 0.581 CB 1.187 20 residues pruned to eliminate duplicates Z: 6 5.081 1.635 0.984 0.543 0.800 0.600 CB 0.840 6 residues pruned to eliminate duplicates Z: 20 13.696 1.993 0.442 0.493 0.895 0.526 CB 1.231 20 residues pruned to eliminate duplicates Z: 20 15.349 1.998 0.514 0.532 0.895 0.579 CB 1.260 20 residues pruned to eliminate duplicates Z: 22 14.707 2.039 0.404 0.421 0.952 0.810 CB 1.279 22 residues pruned to eliminate duplicates Z: 21 13.028 1.940 0.411 0.531 0.850 0.800 CB 1.214 21 residues pruned to eliminate duplicates Z: 15 12.978 1.924 0.528 0.558 0.929 0.786 CB 1.200 15 residues pruned to eliminate duplicates Z: 15 11.796 1.969 0.516 0.509 0.929 0.571 CB 1.127 15 residues pruned to eliminate duplicates Z: 15 12.816 1.991 0.367 0.495 1.000 0.643 CB 1.265 15 residues pruned to eliminate duplicates Z: 15 11.402 1.994 0.321 0.463 0.929 0.643 CB 1.294 15 residues pruned to eliminate duplicates Z: 16 11.378 1.931 0.320 0.432 0.933 0.600 CB 1.325 16 residues pruned to eliminate duplicates Z: 16 10.834 1.993 0.437 0.489 0.867 0.600 CB 1.140 16 residues pruned to eliminate duplicates Z: 19 15.550 2.112 0.604 0.480 0.889 0.611 CB 1.242 19 residues pruned to eliminate duplicates Z: 19 15.282 2.069 0.587 0.463 0.944 0.667 CB 1.206 19 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 45 B: 203 CC for partial structure against native data = 37.49 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.442, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.627, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.822 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1332 peaks > 0.5 sigma used to seed fragment search Space for about 344 unique residues taking solvent into account 334 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.675 1.907 0.427 0.848 1.000 0.600 CA 1.423 B: 6 5.713 1.703 0.010 0.809 0.800 0.600 CA 1.419 6 residues pruned to eliminate duplicates C: 65 33.968 2.138 0.713 0.389 0.875 0.531 CB 1.490 D: 13 11.619 1.986 0.497 0.432 0.917 0.667 CB 1.320 E: 23 14.574 2.008 0.419 0.484 0.909 0.500 CB 1.218 F: 28 15.341 2.031 0.341 0.440 0.889 0.519 CB 1.298 22 residues pruned to eliminate duplicates G: 6 7.868 1.801 0.281 0.844 0.800 0.600 CB 1.419 H: 14 9.642 1.965 0.184 0.371 0.846 0.615 CB 1.559 14 residues pruned to eliminate duplicates I: 14 8.615 1.979 0.015 0.378 0.923 0.385 CB 1.468 14 residues pruned to eliminate duplicates J: 28 16.124 2.048 0.323 0.435 0.926 0.704 CB 1.323 27 residues pruned to eliminate duplicates K: 16 19.599 1.997 1.067 0.504 0.867 0.667 CB 1.410 L: 13 17.885 1.934 0.913 0.499 0.917 0.500 CB 1.524 13 residues pruned to eliminate duplicates M: 50 30.029 2.169 0.721 0.365 0.878 0.531 CB 1.513 28 residues pruned to eliminate duplicates N: 18 16.701 1.935 0.779 0.536 0.824 0.588 CB 1.379 13 residues pruned to eliminate duplicates O: 93 44.346 2.193 0.797 0.396 0.870 0.533 CB 1.505 93 residues pruned to eliminate duplicates P: 31 15.752 1.935 0.569 0.389 0.767 0.600 CB 1.390 Q: 47 23.086 2.128 0.645 0.350 0.739 0.370 CB 1.546 41 residues pruned to eliminate duplicates R: 97 41.633 2.143 0.793 0.392 0.865 0.510 CB 1.434 97 residues pruned to eliminate duplicates S: 15 7.429 1.932 0.517 0.392 0.714 0.500 CB 1.063 15 residues pruned to eliminate duplicates T: 29 17.747 1.992 0.686 0.429 0.893 0.500 CB 1.204 17 residues pruned to eliminate duplicates U: 52 21.355 2.001 0.506 0.375 0.882 0.569 CB 1.286 59 residues pruned to eliminate duplicates V: 13 21.982 2.100 1.136 0.568 0.917 0.667 CB 1.445 14 residues pruned to eliminate duplicates W: 51 19.727 1.998 0.528 0.333 0.840 0.440 CB 1.306 51 residues pruned to eliminate duplicates X: 9 17.310 2.182 0.759 0.567 1.000 0.625 CB 1.495 7 residues pruned to eliminate duplicates Y: 14 20.080 2.103 1.182 0.490 0.846 0.462 CB 1.449 14 residues pruned to eliminate duplicates Z: 10 10.004 2.060 0.462 0.374 0.889 0.556 CB 1.426 10 residues pruned to eliminate duplicates Z: 66 32.220 2.169 0.747 0.338 0.815 0.492 CB 1.544 66 residues pruned to eliminate duplicates Z: 6 2.654 1.432 0.087 0.654 0.800 0.800 O 0.826 6 residues pruned to eliminate duplicates Z: 32 21.497 2.214 0.618 0.354 0.839 0.355 CB 1.504 38 residues pruned to eliminate duplicates Z: 61 24.284 2.044 0.726 0.332 0.783 0.433 CB 1.363 61 residues pruned to eliminate duplicates Z: 67 38.573 2.169 0.850 0.392 0.894 0.455 CB 1.484 67 residues pruned to eliminate duplicates Z: 29 24.116 2.145 1.025 0.491 0.821 0.571 CB 1.288 29 residues pruned to eliminate duplicates Z: 16 12.516 1.969 0.555 0.522 0.867 0.400 CB 1.192 Z: 11 14.294 2.072 0.574 0.446 0.900 0.500 CB 1.628 11 residues pruned to eliminate duplicates Z: 13 19.846 1.802 0.900 0.656 1.000 0.750 CB 1.448 13 residues pruned to eliminate duplicates Z: 36 18.155 2.036 0.309 0.402 0.886 0.457 CB 1.441 16 residues pruned to eliminate duplicates Z: 15 12.395 1.865 1.019 0.321 0.857 0.357 CB 1.250 15 residues pruned to eliminate duplicates Z: 13 8.904 1.920 0.186 0.408 0.833 0.500 CB 1.492 13 residues pruned to eliminate duplicates Z: 15 11.943 2.017 0.777 0.424 0.857 0.571 CB 1.124 15 residues pruned to eliminate duplicates Z: 31 27.653 2.073 0.826 0.485 0.933 0.633 CB 1.450 31 residues pruned to eliminate duplicates Z: 32 13.959 1.917 0.470 0.381 0.806 0.548 CB 1.252 32 residues pruned to eliminate duplicates Z: 16 7.155 1.868 0.575 0.286 0.600 0.400 CB 1.331 16 residues pruned to eliminate duplicates Z: 66 35.041 2.154 0.715 0.420 0.877 0.569 CB 1.459 66 residues pruned to eliminate duplicates Z: 6 4.727 1.336 0.354 0.681 1.000 0.400 CA 0.990 6 residues pruned to eliminate duplicates Z: 43 29.567 2.204 0.726 0.349 0.833 0.452 CB 1.696 42 residues pruned to eliminate duplicates Z: 20 19.309 2.043 0.935 0.444 0.842 0.526 CB 1.409 25 residues pruned to eliminate duplicates Z: 67 37.012 2.101 0.881 0.436 0.894 0.530 CB 1.378 67 residues pruned to eliminate duplicates Z: 119 44.403 2.149 0.706 0.377 0.856 0.508 CB 1.486 119 residues pruned to eliminate duplicates Z: 39 18.681 2.036 0.586 0.361 0.816 0.447 CB 1.336 39 residues pruned to eliminate duplicates Z: 61 32.080 2.106 0.805 0.409 0.867 0.600 CB 1.383 47 residues pruned to eliminate duplicates Z: 39 19.268 1.925 0.506 0.340 0.895 0.579 CB 1.435 38 residues pruned to eliminate duplicates Z: 8 17.271 1.937 1.306 0.623 0.857 0.571 CB 1.519 Z: 43 20.371 2.122 0.673 0.287 0.738 0.429 CB 1.524 43 residues pruned to eliminate duplicates Z: 27 18.777 2.007 0.411 0.445 0.885 0.423 CB 1.555 26 residues pruned to eliminate duplicates Z: 21 12.938 1.927 0.410 0.437 0.900 0.650 CB 1.263 21 residues pruned to eliminate duplicates Z: 17 13.485 2.030 0.435 0.428 0.812 0.562 CB 1.535 18 residues pruned to eliminate duplicates Z: 7 12.523 2.013 0.361 0.647 1.000 1.000 CA 1.627 7 residues pruned to eliminate duplicates Z: 41 25.498 2.045 0.699 0.422 0.850 0.550 CB 1.480 41 residues pruned to eliminate duplicates Z: 37 18.227 2.017 0.757 0.353 0.833 0.444 CB 1.205 37 residues pruned to eliminate duplicates Z: 27 20.260 2.166 0.520 0.382 0.885 0.577 CB 1.547 27 residues pruned to eliminate duplicates Z: 21 16.088 2.025 0.701 0.433 0.800 0.700 CB 1.400 21 residues pruned to eliminate duplicates Z: 16 12.657 2.067 0.519 0.270 0.867 0.400 CB 1.559 16 residues pruned to eliminate duplicates Z: 11 12.014 1.769 1.055 0.484 0.800 0.600 CB 1.327 10 residues pruned to eliminate duplicates Z: 12 6.640 1.787 0.495 0.360 0.818 0.364 CB 1.065 11 residues pruned to eliminate duplicates Z: 7 3.638 1.666 -0.052 0.514 1.000 0.500 CB 0.928 Z: 32 19.540 1.962 0.844 0.331 0.871 0.548 CB 1.340 32 residues pruned to eliminate duplicates Z: 90 41.014 2.084 0.832 0.426 0.888 0.562 CB 1.385 90 residues pruned to eliminate duplicates Z: 45 26.914 2.166 0.632 0.343 0.841 0.477 CB 1.620 45 residues pruned to eliminate duplicates Z: 17 16.148 1.908 0.726 0.388 0.938 0.500 CB 1.473 17 residues pruned to eliminate duplicates Z: 22 15.639 1.984 0.550 0.407 0.905 0.524 CB 1.351 22 residues pruned to eliminate duplicates Z: 26 17.286 2.008 0.387 0.466 0.840 0.440 CB 1.530 26 residues pruned to eliminate duplicates Z: 9 5.704 1.665 0.290 0.482 0.750 0.625 CB 1.275 Z: 31 15.497 1.932 0.469 0.413 0.867 0.633 CB 1.260 31 residues pruned to eliminate duplicates Z: 49 27.897 2.091 0.766 0.387 0.875 0.458 CB 1.405 49 residues pruned to eliminate duplicates Z: 24 21.434 2.211 0.974 0.361 0.870 0.435 CB 1.368 24 residues pruned to eliminate duplicates Z: 38 20.301 1.986 0.480 0.449 0.892 0.486 CB 1.342 37 residues pruned to eliminate duplicates Z: 23 16.902 2.050 0.879 0.394 0.682 0.500 CA 1.535 23 residues pruned to eliminate duplicates Z: 44 35.995 2.129 0.968 0.466 0.977 0.628 CB 1.388 44 residues pruned to eliminate duplicates Z: 49 31.523 2.095 0.804 0.377 0.938 0.479 CB 1.464 49 residues pruned to eliminate duplicates Z: 72 33.456 2.070 0.742 0.396 0.845 0.563 CB 1.454 72 residues pruned to eliminate duplicates Z: 156 42.419 2.088 0.611 0.343 0.832 0.452 CB 1.444 156 residues pruned to eliminate duplicates Z: 31 13.856 1.893 0.689 0.338 0.833 0.467 CB 1.132 40 residues pruned to eliminate duplicates Z: 8 8.760 1.725 0.705 0.589 0.857 0.429 CB 1.206 8 residues pruned to eliminate duplicates Z: 6 4.344 1.672 -0.026 0.452 1.000 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 10 10.221 1.928 0.446 0.387 0.889 0.667 CB 1.550 10 residues pruned to eliminate duplicates Z: 6 7.875 1.600 0.271 0.857 1.000 0.800 CA 1.275 6 residues pruned to eliminate duplicates Z: 29 20.752 2.048 0.808 0.375 0.821 0.536 CB 1.475 29 residues pruned to eliminate duplicates Z: 37 18.124 2.017 0.362 0.444 0.833 0.389 CB 1.399 37 residues pruned to eliminate duplicates Z: 15 12.608 1.995 0.602 0.518 0.857 0.571 CB 1.208 15 residues pruned to eliminate duplicates Z: 17 9.729 1.867 0.312 0.412 0.812 0.688 CB 1.340 17 residues pruned to eliminate duplicates Z: 15 6.724 1.747 0.272 0.328 0.857 0.429 CB 1.139 17 residues pruned to eliminate duplicates Z: 6 2.566 1.523 0.161 0.424 0.800 0.400 N 0.878 Z: 11 7.482 1.974 0.698 0.539 0.800 0.700 CB 0.850 11 residues pruned to eliminate duplicates Z: 28 25.859 2.160 1.122 0.463 0.852 0.630 CB 1.323 28 residues pruned to eliminate duplicates Z: 20 12.645 1.851 0.535 0.344 0.842 0.474 CB 1.436 20 residues pruned to eliminate duplicates Z: 25 19.295 2.100 0.648 0.402 0.917 0.667 CB 1.376 25 residues pruned to eliminate duplicates Z: 18 14.451 1.938 0.985 0.282 0.824 0.353 CB 1.415 18 residues pruned to eliminate duplicates Z: 6 5.631 1.682 -0.073 0.791 1.000 1.000 CB 1.251 Z: 35 17.154 1.975 0.545 0.359 0.853 0.559 CB 1.316 35 residues pruned to eliminate duplicates Z: 6 3.905 1.733 0.145 0.546 0.800 0.600 CA 1.052 6 residues pruned to eliminate duplicates Z: 57 32.630 2.074 0.959 0.429 0.839 0.518 CB 1.377 57 residues pruned to eliminate duplicates Z: 22 13.225 1.818 0.553 0.411 0.857 0.429 CB 1.309 24 residues pruned to eliminate duplicates Z: 29 13.089 1.847 0.440 0.392 0.821 0.393 CB 1.269 29 residues pruned to eliminate duplicates Z: 8 10.939 2.052 0.461 0.484 0.857 0.571 N 1.635 8 residues pruned to eliminate duplicates Z: 43 26.500 2.191 0.802 0.345 0.810 0.381 CB 1.515 86 residues pruned to eliminate duplicates Z: 12 19.674 1.810 1.064 0.652 1.000 0.818 CA 1.378 12 residues pruned to eliminate duplicates Z: 13 8.366 1.857 0.816 0.283 0.583 0.250 CA 1.568 13 residues pruned to eliminate duplicates Z: 33 20.372 2.054 0.464 0.515 0.844 0.438 CB 1.397 Z: 27 17.168 2.012 0.787 0.498 0.808 0.654 CB 1.162 17 residues pruned to eliminate duplicates Z: 27 15.115 1.997 0.480 0.426 0.846 0.538 CB 1.279 27 residues pruned to eliminate duplicates Z: 7 3.616 1.709 0.588 0.349 0.500 0.333 N 1.281 7 residues pruned to eliminate duplicates Z: 51 24.571 2.098 0.475 0.373 0.880 0.500 CB 1.461 51 residues pruned to eliminate duplicates Z: 36 21.392 2.010 0.407 0.494 0.886 0.371 CB 1.452 33 residues pruned to eliminate duplicates Z: 9 9.374 1.840 1.032 0.542 0.750 0.625 CB 1.134 Z: 11 8.424 1.625 0.530 0.338 0.900 0.500 O 1.420 11 residues pruned to eliminate duplicates Z: 20 14.593 1.989 0.428 0.438 0.895 0.526 CB 1.404 20 residues pruned to eliminate duplicates Z: 40 18.948 2.012 0.707 0.399 0.795 0.590 CB 1.237 40 residues pruned to eliminate duplicates Z: 6 3.221 1.379 0.504 0.723 0.600 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 9 6.085 1.737 0.542 0.226 0.875 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 66 34.970 2.114 0.863 0.383 0.862 0.538 CB 1.447 66 residues pruned to eliminate duplicates Z: 36 19.310 2.043 0.328 0.461 0.857 0.429 CB 1.460 36 residues pruned to eliminate duplicates Z: 40 17.125 1.998 0.487 0.360 0.821 0.462 CB 1.308 40 residues pruned to eliminate duplicates Z: 26 19.527 2.054 0.432 0.439 0.920 0.600 CB 1.537 26 residues pruned to eliminate duplicates Z: 36 29.375 2.093 0.786 0.501 0.943 0.600 CB 1.408 36 residues pruned to eliminate duplicates Z: 24 23.381 2.031 0.881 0.468 0.870 0.696 CB 1.515 24 residues pruned to eliminate duplicates Z: 7 3.156 1.416 0.564 0.321 0.833 0.167 CB 0.850 Z: 94 41.884 2.153 0.741 0.398 0.882 0.473 CB 1.464 94 residues pruned to eliminate duplicates Z: 23 21.304 2.122 0.450 0.469 0.955 0.500 CB 1.596 23 residues pruned to eliminate duplicates Z: 6 3.132 1.650 0.171 0.359 0.800 0.600 CB 1.055 Z: 8 9.405 1.789 0.450 0.547 1.000 0.714 CA 1.309 8 residues pruned to eliminate duplicates Z: 25 17.318 2.093 0.457 0.353 0.958 0.583 CB 1.419 26 residues pruned to eliminate duplicates Z: 22 11.331 1.881 0.538 0.431 0.762 0.476 CB 1.206 22 residues pruned to eliminate duplicates Z: 23 15.033 1.699 0.934 0.378 0.864 0.500 CB 1.285 23 residues pruned to eliminate duplicates Z: 18 8.663 1.659 0.714 0.425 0.765 0.588 CB 1.043 9 residues pruned to eliminate duplicates Z: 59 31.677 2.076 0.811 0.434 0.879 0.517 CB 1.347 59 residues pruned to eliminate duplicates Z: 20 14.052 2.010 0.360 0.313 0.947 0.421 CB 1.531 20 residues pruned to eliminate duplicates Z: 15 15.549 1.995 0.773 0.422 0.857 0.500 CB 1.486 15 residues pruned to eliminate duplicates Z: 10 5.021 1.465 0.540 0.572 0.889 0.889 CB 0.778 Z: 12 3.143 1.697 0.334 0.228 0.636 0.364 CB 0.903 9 residues pruned to eliminate duplicates Z: 6 2.139 1.310 -0.145 0.493 1.000 1.000 O 0.859 Z: 18 11.135 1.979 0.428 0.373 0.824 0.412 CB 1.329 18 residues pruned to eliminate duplicates Z: 10 7.080 1.747 0.457 0.412 0.778 0.667 CB 1.306 10 residues pruned to eliminate duplicates Z: 17 10.102 1.841 0.451 0.375 0.812 0.562 CB 1.329 17 residues pruned to eliminate duplicates Z: 14 10.749 1.993 0.343 0.514 0.846 0.538 CB 1.298 14 residues pruned to eliminate duplicates Z: 16 14.603 2.012 0.531 0.372 0.933 0.600 CB 1.504 16 residues pruned to eliminate duplicates Z: 15 15.882 1.974 0.584 0.471 0.929 0.714 CB 1.507 15 residues pruned to eliminate duplicates Z: 107 39.336 2.054 0.688 0.407 0.887 0.566 CB 1.370 107 residues pruned to eliminate duplicates Z: 16 14.303 1.960 0.547 0.487 0.867 0.600 CB 1.424 16 residues pruned to eliminate duplicates Z: 13 12.935 2.004 0.249 0.574 1.000 0.750 CB 1.389 13 residues pruned to eliminate duplicates Z: 47 25.244 2.102 0.681 0.356 0.804 0.457 CB 1.530 47 residues pruned to eliminate duplicates Z: 13 6.142 1.841 0.446 0.269 0.667 0.250 CB 1.300 13 residues pruned to eliminate duplicates Z: 9 6.343 1.718 0.369 0.541 0.875 0.625 CB 1.047 9 residues pruned to eliminate duplicates Z: 30 11.604 1.882 0.464 0.227 0.828 0.448 CB 1.300 30 residues pruned to eliminate duplicates Z: 7 7.089 1.753 0.284 0.671 0.833 0.500 CA 1.318 7 residues pruned to eliminate duplicates Z: 7 4.022 1.608 0.288 0.336 0.667 0.500 CA 1.423 Z: 18 15.569 2.169 0.462 0.361 0.882 0.353 CB 1.566 18 residues pruned to eliminate duplicates Z: 7 4.285 1.553 0.724 0.262 1.000 0.333 CB 0.857 7 residues pruned to eliminate duplicates Z: 20 15.183 1.994 0.397 0.515 0.895 0.421 CB 1.377 20 residues pruned to eliminate duplicates Z: 6 3.399 1.291 0.622 0.500 1.000 0.400 C 0.726 6 residues pruned to eliminate duplicates Z: 6 2.502 1.366 0.373 0.509 0.800 0.400 CB 0.739 Z: 17 12.769 2.100 0.569 0.334 0.812 0.500 CB 1.431 17 residues pruned to eliminate duplicates Z: 8 9.861 2.076 0.510 0.434 0.857 0.429 CA 1.485 8 residues pruned to eliminate duplicates Z: 10 3.559 1.535 0.409 0.318 0.667 0.111 CB 1.006 Z: 22 18.315 1.976 0.700 0.531 1.000 0.571 CB 1.153 22 residues pruned to eliminate duplicates Z: 6 2.467 1.727 0.172 0.291 0.600 0.400 CB 1.149 Z: 25 14.287 1.825 0.579 0.368 0.875 0.625 CB 1.332 25 residues pruned to eliminate duplicates Z: 11 11.707 1.778 0.740 0.383 0.900 0.200 N 1.506 11 residues pruned to eliminate duplicates 7 1.577 1.154 0.799 0.235 0.667 0.500 C 0.633 ? Z: 11 7.148 1.703 0.590 0.457 0.700 0.400 CA 1.246 11 residues pruned to eliminate duplicates Z: 13 8.806 1.968 0.042 0.402 0.917 0.417 CB 1.499 13 residues pruned to eliminate duplicates Z: 62 32.742 2.104 0.824 0.410 0.852 0.607 CB 1.408 62 residues pruned to eliminate duplicates Z: 11 7.899 1.831 0.986 0.395 0.700 0.600 CB 1.096 11 residues pruned to eliminate duplicates Z: 20 15.210 2.028 0.614 0.371 0.895 0.684 CB 1.368 20 residues pruned to eliminate duplicates Z: 115 40.353 2.078 0.748 0.365 0.833 0.491 CB 1.443 115 residues pruned to eliminate duplicates Z: 16 7.449 1.815 0.234 0.423 0.867 0.333 CB 1.073 12 residues pruned to eliminate duplicates Z: 16 14.307 2.124 0.497 0.320 0.933 0.533 CB 1.518 16 residues pruned to eliminate duplicates Z: 6 3.491 1.470 0.282 0.558 1.000 0.600 CB 0.783 5 residues pruned to eliminate duplicates Z: 6 6.510 2.047 0.090 0.517 0.800 0.200 CB 1.604 6 residues pruned to eliminate duplicates Z: 10 11.174 1.966 1.137 0.580 0.889 0.778 CB 0.923 10 residues pruned to eliminate duplicates Z: 30 19.707 2.043 0.411 0.470 0.897 0.517 CB 1.460 30 residues pruned to eliminate duplicates Z: 8 3.942 1.655 0.287 0.373 0.714 0.286 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 10.661 1.902 0.624 0.535 1.000 0.750 CB 1.179 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 10.274 1.648 0.644 0.592 1.000 0.375 CB 1.227 9 residues pruned to eliminate duplicates Z: 10 11.784 1.780 0.585 0.630 1.000 0.444 CB 1.232 9 residues pruned to eliminate duplicates Z: 8 11.542 1.604 0.776 0.720 1.000 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 15 8.645 2.079 0.226 0.311 0.786 0.429 CB 1.422 15 residues pruned to eliminate duplicates Z: 17 16.971 2.027 0.505 0.497 0.938 0.438 CB 1.488 18 residues pruned to eliminate duplicates Z: 6 4.481 1.805 0.427 0.354 1.000 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 37 18.751 2.044 0.326 0.425 0.861 0.361 CB 1.448 37 residues pruned to eliminate duplicates Z: 16 13.464 2.044 0.485 0.398 0.800 0.333 CB 1.594 16 residues pruned to eliminate duplicates Z: 17 15.369 2.018 0.353 0.453 1.000 0.312 CA 1.476 17 residues pruned to eliminate duplicates Z: 16 12.464 2.048 0.324 0.431 0.867 0.267 CB 1.471 16 residues pruned to eliminate duplicates Z: 16 15.546 2.052 0.344 0.526 0.933 0.467 CA 1.520 16 residues pruned to eliminate duplicates Z: 43 26.809 2.045 0.537 0.495 0.881 0.405 CB 1.502 48 residues pruned to eliminate duplicates Z: 6 5.709 1.568 0.595 0.373 1.000 0.400 CA 1.169 6 residues pruned to eliminate duplicates Z: 27 18.643 2.030 0.434 0.381 0.885 0.385 CB 1.612 27 residues pruned to eliminate duplicates Z: 36 18.518 2.011 0.279 0.435 0.914 0.429 CB 1.424 36 residues pruned to eliminate duplicates Z: 38 19.179 2.024 0.353 0.434 0.865 0.378 CB 1.426 38 residues pruned to eliminate duplicates Z: 38 19.878 2.017 0.444 0.435 0.892 0.432 CB 1.346 38 residues pruned to eliminate duplicates Z: 27 21.519 2.089 0.455 0.479 0.923 0.423 CB 1.536 27 residues pruned to eliminate duplicates Z: 37 20.053 2.033 0.499 0.435 0.833 0.333 CB 1.407 37 residues pruned to eliminate duplicates Z: 25 20.325 2.082 0.437 0.454 0.917 0.458 CB 1.586 25 residues pruned to eliminate duplicates Z: 36 21.998 2.064 0.426 0.444 0.914 0.400 CB 1.464 36 residues pruned to eliminate duplicates Z: 40 19.801 1.953 0.381 0.442 0.897 0.333 CB 1.390 40 residues pruned to eliminate duplicates Z: 37 21.786 2.033 0.423 0.440 0.917 0.361 CB 1.457 37 residues pruned to eliminate duplicates Z: 35 23.297 2.075 0.392 0.485 0.941 0.412 CB 1.493 35 residues pruned to eliminate duplicates Z: 28 20.235 2.111 0.388 0.472 0.889 0.556 CB 1.539 28 residues pruned to eliminate duplicates Z: 38 18.808 2.001 0.396 0.427 0.892 0.405 CB 1.339 38 residues pruned to eliminate duplicates Z: 39 15.980 1.979 0.243 0.369 0.868 0.368 CB 1.395 39 residues pruned to eliminate duplicates Z: 37 18.330 2.016 0.330 0.456 0.833 0.417 CB 1.430 37 residues pruned to eliminate duplicates Z: 34 22.155 2.065 0.432 0.480 0.939 0.394 CB 1.416 34 residues pruned to eliminate duplicates Z: 33 19.813 2.105 0.356 0.494 0.875 0.500 CB 1.411 33 residues pruned to eliminate duplicates Z: 12 3.853 1.616 0.472 0.319 0.727 0.364 CB 0.820 12 residues pruned to eliminate duplicates Z: 39 18.758 1.978 0.373 0.435 0.895 0.368 CB 1.340 39 residues pruned to eliminate duplicates Z: 38 18.187 1.997 0.349 0.389 0.892 0.432 CB 1.400 38 residues pruned to eliminate duplicates Z: 43 24.101 2.049 0.487 0.469 0.857 0.452 CB 1.469 43 residues pruned to eliminate duplicates Z: 43 24.561 2.054 0.472 0.480 0.881 0.429 CB 1.452 43 residues pruned to eliminate duplicates Z: 42 23.124 2.041 0.528 0.466 0.829 0.415 CB 1.445 42 residues pruned to eliminate duplicates Z: 10 7.900 1.751 1.035 0.447 0.667 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 9 11.004 1.775 1.048 0.525 0.875 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 10 10.385 2.002 0.870 0.398 0.778 0.444 CB 1.324 10 residues pruned to eliminate duplicates Z: 10 11.787 1.829 0.938 0.465 0.889 0.556 CB 1.292 10 residues pruned to eliminate duplicates Z: 8 14.276 1.925 1.112 0.632 0.857 0.714 CB 1.368 18 residues pruned to eliminate duplicates Z: 6 2.167 1.740 1.303 0.282 0.400 0.200 CB 0.774 6 residues pruned to eliminate duplicates Z: 41 16.544 1.967 0.486 0.351 0.800 0.450 CB 1.315 41 residues pruned to eliminate duplicates Z: 26 12.224 1.918 0.448 0.425 0.800 0.640 CB 1.189 26 residues pruned to eliminate duplicates Z: 39 18.712 2.031 0.489 0.327 0.868 0.474 CB 1.397 39 residues pruned to eliminate duplicates Z: 40 17.131 1.980 0.472 0.348 0.872 0.462 CB 1.274 40 residues pruned to eliminate duplicates Z: 23 10.589 1.887 0.427 0.334 0.818 0.455 CB 1.229 23 residues pruned to eliminate duplicates Z: 42 16.235 2.003 0.450 0.302 0.805 0.390 CB 1.353 42 residues pruned to eliminate duplicates Z: 51 21.800 2.019 0.563 0.369 0.860 0.540 CB 1.307 51 residues pruned to eliminate duplicates Z: 31 13.265 1.918 0.399 0.345 0.833 0.433 CB 1.282 31 residues pruned to eliminate duplicates Z: 30 14.110 1.957 0.407 0.364 0.828 0.586 CB 1.331 30 residues pruned to eliminate duplicates Z: 21 16.646 2.014 0.663 0.421 0.900 0.600 CB 1.340 21 residues pruned to eliminate duplicates Z: 42 19.790 2.030 0.545 0.318 0.878 0.439 CB 1.371 42 residues pruned to eliminate duplicates Z: 30 15.720 1.939 0.493 0.356 0.862 0.448 CB 1.368 30 residues pruned to eliminate duplicates Z: 41 14.725 1.907 0.499 0.292 0.800 0.525 CB 1.286 41 residues pruned to eliminate duplicates Z: 39 19.257 2.070 0.545 0.334 0.842 0.474 CB 1.391 39 residues pruned to eliminate duplicates Z: 29 10.857 1.932 0.347 0.306 0.786 0.464 CB 1.245 29 residues pruned to eliminate duplicates Z: 46 18.161 1.965 0.580 0.285 0.800 0.556 CB 1.389 46 residues pruned to eliminate duplicates Z: 53 19.100 1.983 0.501 0.345 0.846 0.615 CB 1.245 56 residues pruned to eliminate duplicates Z: 6 4.080 1.584 0.129 0.385 1.000 0.600 CB 1.153 6 residues pruned to eliminate duplicates Z: 10 5.650 1.740 0.319 0.313 0.778 0.667 CB 1.297 10 residues pruned to eliminate duplicates Z: 11 5.179 1.765 0.199 0.271 0.900 0.600 CB 1.115 11 residues pruned to eliminate duplicates Z: 52 23.859 2.027 0.611 0.398 0.882 0.529 CB 1.292 52 residues pruned to eliminate duplicates Z: 39 20.629 2.064 0.622 0.332 0.842 0.526 CB 1.428 39 residues pruned to eliminate duplicates Z: 52 23.793 2.032 0.620 0.352 0.863 0.510 CB 1.377 52 residues pruned to eliminate duplicates Z: 33 17.444 2.041 0.506 0.340 0.812 0.500 CB 1.469 33 residues pruned to eliminate duplicates Z: 22 18.644 2.049 0.899 0.320 0.857 0.476 CB 1.488 20 residues pruned to eliminate duplicates Z: 7 9.088 2.046 0.853 0.364 0.833 0.167 N 1.360 7 residues pruned to eliminate duplicates Z: 52 22.664 2.030 0.609 0.345 0.902 0.569 CB 1.275 52 residues pruned to eliminate duplicates Z: 11 13.065 2.274 0.561 0.269 0.800 0.500 CB 1.891 11 residues pruned to eliminate duplicates Z: 19 17.052 2.202 0.584 0.320 0.833 0.444 CB 1.686 19 residues pruned to eliminate duplicates Z: 21 19.040 2.175 0.622 0.327 0.850 0.500 CB 1.717 21 residues pruned to eliminate duplicates Z: 20 19.012 2.189 0.648 0.316 0.895 0.421 CB 1.657 20 residues pruned to eliminate duplicates Z: 15 10.999 1.918 0.570 0.306 0.857 0.429 CB 1.414 15 residues pruned to eliminate duplicates Z: 10 15.290 2.093 0.815 0.451 0.889 0.667 CB 1.588 10 residues pruned to eliminate duplicates Z: 10 14.855 2.072 0.760 0.469 1.000 0.778 CB 1.401 10 residues pruned to eliminate duplicates Z: 14 8.279 1.842 0.668 0.368 0.846 0.538 CB 1.018 14 residues pruned to eliminate duplicates Z: 28 10.894 1.864 0.382 0.256 0.778 0.407 CB 1.384 28 residues pruned to eliminate duplicates Z: 12 10.770 2.031 0.438 0.469 0.909 0.545 CB 1.262 12 residues pruned to eliminate duplicates Z: 10 13.593 2.146 0.527 0.495 0.889 0.667 CB 1.564 10 residues pruned to eliminate duplicates Z: 10 15.298 2.059 0.716 0.485 0.889 0.778 CB 1.648 10 residues pruned to eliminate duplicates Z: 13 8.243 1.852 0.395 0.389 0.750 0.583 CB 1.381 13 residues pruned to eliminate duplicates Z: 24 14.710 1.950 0.584 0.376 0.826 0.565 CB 1.373 24 residues pruned to eliminate duplicates Z: 20 13.117 1.931 0.731 0.386 0.789 0.526 CB 1.287 20 residues pruned to eliminate duplicates Z: 29 15.830 1.878 0.551 0.397 0.857 0.536 CB 1.336 29 residues pruned to eliminate duplicates Z: 16 12.850 1.898 0.414 0.421 1.000 0.733 CB 1.343 16 residues pruned to eliminate duplicates Z: 15 8.333 1.858 0.209 0.295 0.929 0.429 CB 1.344 15 residues pruned to eliminate duplicates Z: 15 8.029 1.786 0.567 0.228 0.786 0.286 CB 1.342 15 residues pruned to eliminate duplicates Z: 27 16.725 1.926 0.536 0.384 0.923 0.615 CB 1.359 27 residues pruned to eliminate duplicates Z: 17 12.952 1.879 0.535 0.386 0.938 0.562 CB 1.352 17 residues pruned to eliminate duplicates Z: 30 14.774 1.905 0.493 0.343 0.862 0.621 CB 1.328 30 residues pruned to eliminate duplicates Z: 27 14.772 1.944 0.461 0.368 0.846 0.615 CB 1.388 27 residues pruned to eliminate duplicates Z: 16 15.181 1.908 0.679 0.419 0.933 0.533 CB 1.426 16 residues pruned to eliminate duplicates Z: 21 20.014 2.010 0.784 0.468 0.900 0.750 CB 1.433 21 residues pruned to eliminate duplicates Z: 39 25.565 2.111 0.943 0.355 0.842 0.447 CB 1.405 39 residues pruned to eliminate duplicates Z: 16 12.433 1.910 0.594 0.348 0.867 0.533 CB 1.435 16 residues pruned to eliminate duplicates Z: 50 21.516 1.963 0.846 0.307 0.837 0.551 CB 1.257 50 residues pruned to eliminate duplicates Z: 47 29.383 2.141 0.783 0.373 0.891 0.500 CB 1.459 47 residues pruned to eliminate duplicates Z: 45 28.327 2.135 0.869 0.386 0.864 0.477 CB 1.398 45 residues pruned to eliminate duplicates Z: 53 30.307 2.107 0.757 0.381 0.904 0.500 CB 1.425 53 residues pruned to eliminate duplicates Z: 27 20.229 2.151 0.925 0.383 0.885 0.462 CB 1.227 27 residues pruned to eliminate duplicates Z: 29 23.247 2.122 1.032 0.427 0.893 0.536 CB 1.231 29 residues pruned to eliminate duplicates Z: 61 31.479 2.105 0.806 0.390 0.850 0.550 CB 1.413 61 residues pruned to eliminate duplicates Z: 45 27.337 2.140 0.764 0.356 0.886 0.455 CB 1.439 45 residues pruned to eliminate duplicates Z: 44 32.155 2.152 0.834 0.408 0.930 0.535 CB 1.470 44 residues pruned to eliminate duplicates Z: 28 24.606 2.163 0.940 0.457 0.852 0.593 CB 1.384 28 residues pruned to eliminate duplicates Z: 24 28.039 2.242 1.074 0.449 0.957 0.435 CB 1.386 24 residues pruned to eliminate duplicates Z: 109 41.206 2.135 0.664 0.342 0.880 0.472 CB 1.508 109 residues pruned to eliminate duplicates Z: 94 41.203 2.166 0.745 0.374 0.860 0.462 CB 1.504 94 residues pruned to eliminate duplicates Z: 27 24.041 2.205 1.099 0.455 0.846 0.654 CB 1.260 27 residues pruned to eliminate duplicates Z: 45 28.448 2.126 0.803 0.420 0.864 0.500 CB 1.408 45 residues pruned to eliminate duplicates Z: 46 31.361 2.150 0.879 0.412 0.867 0.467 CB 1.464 46 residues pruned to eliminate duplicates Z: 48 27.106 2.127 0.737 0.406 0.872 0.489 CB 1.353 48 residues pruned to eliminate duplicates Z: 56 27.782 2.103 0.661 0.405 0.836 0.473 CB 1.417 56 residues pruned to eliminate duplicates Z: 43 27.158 2.115 0.749 0.400 0.905 0.500 CB 1.391 43 residues pruned to eliminate duplicates Z: 142 44.084 2.100 0.631 0.380 0.844 0.468 CB 1.459 142 residues pruned to eliminate duplicates Z: 35 23.805 2.094 0.935 0.410 0.853 0.529 CB 1.299 35 residues pruned to eliminate duplicates Z: 52 31.936 2.123 0.794 0.416 0.902 0.490 CB 1.421 52 residues pruned to eliminate duplicates Z: 101 40.967 2.130 0.743 0.346 0.860 0.430 CB 1.517 101 residues pruned to eliminate duplicates Z: 52 27.765 2.043 0.819 0.356 0.882 0.451 CB 1.386 52 residues pruned to eliminate duplicates Z: 45 25.921 2.039 0.788 0.369 0.909 0.500 CB 1.356 45 residues pruned to eliminate duplicates Z: 46 30.504 2.136 0.790 0.429 0.911 0.533 CB 1.406 46 residues pruned to eliminate duplicates Z: 88 34.166 2.051 0.759 0.385 0.828 0.494 CB 1.386 88 residues pruned to eliminate duplicates Z: 30 21.978 2.043 0.610 0.424 0.931 0.655 CB 1.442 30 residues pruned to eliminate duplicates Z: 130 42.069 2.046 0.747 0.366 0.837 0.527 CB 1.429 130 residues pruned to eliminate duplicates Z: 80 41.184 2.179 0.823 0.403 0.848 0.506 CB 1.523 80 residues pruned to eliminate duplicates Z: 49 24.029 2.071 0.569 0.293 0.875 0.396 CB 1.539 49 residues pruned to eliminate duplicates Z: 47 31.263 2.105 0.839 0.450 0.913 0.522 CB 1.373 47 residues pruned to eliminate duplicates Z: 94 40.119 2.172 0.679 0.380 0.849 0.452 CB 1.526 94 residues pruned to eliminate duplicates Z: 68 32.069 2.124 0.719 0.383 0.836 0.493 CB 1.454 68 residues pruned to eliminate duplicates Z: 61 31.277 2.086 0.792 0.436 0.867 0.517 CB 1.331 61 residues pruned to eliminate duplicates Z: 93 45.613 2.166 0.816 0.421 0.913 0.522 CB 1.438 93 residues pruned to eliminate duplicates Z: 75 34.322 2.062 0.787 0.392 0.851 0.500 CB 1.426 75 residues pruned to eliminate duplicates Z: 48 30.027 2.109 0.806 0.412 0.936 0.574 CB 1.347 48 residues pruned to eliminate duplicates Z: 61 31.226 2.078 0.726 0.429 0.883 0.600 CB 1.370 61 residues pruned to eliminate duplicates Z: 122 46.723 2.116 0.758 0.387 0.876 0.512 CB 1.469 122 residues pruned to eliminate duplicates Z: 110 41.156 2.128 0.722 0.375 0.835 0.495 CB 1.473 110 residues pruned to eliminate duplicates Z: 56 31.931 2.080 0.869 0.419 0.891 0.509 CB 1.352 56 residues pruned to eliminate duplicates Z: 46 33.322 2.142 0.833 0.452 0.933 0.578 CB 1.424 46 residues pruned to eliminate duplicates Z: 68 35.499 2.119 0.859 0.418 0.851 0.567 CB 1.409 68 residues pruned to eliminate duplicates Z: 69 40.199 2.135 0.883 0.407 0.912 0.485 CB 1.466 69 residues pruned to eliminate duplicates Z: 95 43.132 2.153 0.758 0.402 0.883 0.489 CB 1.475 95 residues pruned to eliminate duplicates Z: 42 34.395 2.106 0.853 0.444 0.951 0.585 CB 1.533 42 residues pruned to eliminate duplicates Z: 108 48.329 2.168 0.836 0.390 0.860 0.495 CB 1.535 108 residues pruned to eliminate duplicates Z: 27 18.458 2.067 0.730 0.321 0.769 0.385 CB 1.602 27 residues pruned to eliminate duplicates Z: 105 44.752 2.165 0.792 0.380 0.865 0.452 CB 1.486 105 residues pruned to eliminate duplicates Z: 70 34.502 2.124 0.768 0.380 0.841 0.522 CB 1.496 70 residues pruned to eliminate duplicates Z: 98 42.570 2.140 0.765 0.385 0.866 0.515 CB 1.494 98 residues pruned to eliminate duplicates Z: 44 26.643 2.230 0.585 0.326 0.884 0.465 CB 1.574 44 residues pruned to eliminate duplicates Z: 91 42.388 2.166 0.827 0.363 0.878 0.422 CB 1.490 91 residues pruned to eliminate duplicates Z: 108 45.369 2.145 0.816 0.369 0.860 0.505 CB 1.507 108 residues pruned to eliminate duplicates Z: 25 18.105 2.081 0.706 0.372 0.792 0.500 CB 1.507 25 residues pruned to eliminate duplicates Z: 69 30.291 2.098 0.773 0.361 0.882 0.500 CB 1.299 69 residues pruned to eliminate duplicates Z: 49 30.981 2.200 0.694 0.365 0.875 0.479 CB 1.586 49 residues pruned to eliminate duplicates Z: 86 38.367 2.107 0.841 0.375 0.882 0.541 CB 1.390 86 residues pruned to eliminate duplicates Z: 44 24.924 2.154 0.600 0.316 0.837 0.395 CB 1.615 44 residues pruned to eliminate duplicates Z: 57 30.691 2.155 0.811 0.349 0.821 0.446 CB 1.508 57 residues pruned to eliminate duplicates Z: 84 40.469 2.166 0.797 0.418 0.867 0.614 CB 1.433 84 residues pruned to eliminate duplicates Z: 94 43.596 2.158 0.814 0.388 0.871 0.527 CB 1.493 94 residues pruned to eliminate duplicates Z: 43 29.896 2.209 0.768 0.358 0.833 0.476 CB 1.652 43 residues pruned to eliminate duplicates Z: 41 27.485 2.144 0.843 0.370 0.850 0.475 CB 1.487 41 residues pruned to eliminate duplicates Z: 42 30.830 2.225 0.832 0.347 0.829 0.439 CB 1.681 42 residues pruned to eliminate duplicates Z: 43 25.232 2.188 0.754 0.355 0.786 0.500 CB 1.510 43 residues pruned to eliminate duplicates Z: 101 46.905 2.151 0.844 0.382 0.880 0.560 CB 1.525 101 residues pruned to eliminate duplicates Z: 86 42.841 2.117 0.907 0.395 0.882 0.494 CB 1.457 86 residues pruned to eliminate duplicates Z: 32 24.749 2.216 0.768 0.386 0.839 0.452 CB 1.526 32 residues pruned to eliminate duplicates Z: 48 31.167 2.156 0.905 0.391 0.809 0.511 CB 1.537 48 residues pruned to eliminate duplicates Z: 51 33.952 2.167 0.914 0.375 0.860 0.460 CB 1.538 51 residues pruned to eliminate duplicates Z: 94 40.187 2.180 0.858 0.387 0.785 0.516 CB 1.478 94 residues pruned to eliminate duplicates Z: 58 30.660 2.143 0.642 0.361 0.860 0.509 CB 1.558 58 residues pruned to eliminate duplicates Z: 55 30.329 2.167 0.630 0.373 0.833 0.444 CB 1.606 55 residues pruned to eliminate duplicates Z: 89 43.463 2.168 0.914 0.401 0.841 0.523 CB 1.474 89 residues pruned to eliminate duplicates Z: 36 29.340 2.253 0.836 0.370 0.829 0.543 CB 1.662 36 residues pruned to eliminate duplicates Z: 32 22.791 2.218 0.720 0.358 0.774 0.419 CB 1.616 32 residues pruned to eliminate duplicates Z: 31 22.845 2.180 0.679 0.365 0.833 0.467 CB 1.580 31 residues pruned to eliminate duplicates Z: 92 45.942 2.203 0.839 0.399 0.879 0.516 CB 1.504 92 residues pruned to eliminate duplicates Z: 44 26.233 2.191 0.665 0.344 0.860 0.442 CB 1.510 44 residues pruned to eliminate duplicates Z: 47 30.517 2.175 0.812 0.348 0.848 0.391 CB 1.588 47 residues pruned to eliminate duplicates Z: 89 43.976 2.169 0.824 0.397 0.898 0.500 CB 1.471 89 residues pruned to eliminate duplicates Z: 33 25.665 2.211 0.715 0.342 0.906 0.438 CB 1.567 33 residues pruned to eliminate duplicates Z: 66 30.959 2.114 0.691 0.367 0.846 0.462 CB 1.464 66 residues pruned to eliminate duplicates Z: 31 26.892 2.250 0.714 0.357 0.900 0.500 CB 1.651 31 residues pruned to eliminate duplicates Z: 49 28.329 2.166 0.739 0.353 0.854 0.562 CB 1.490 49 residues pruned to eliminate duplicates Z: 51 27.096 2.173 0.661 0.351 0.800 0.440 CB 1.559 51 residues pruned to eliminate duplicates Z: 7 11.610 2.121 0.503 0.462 1.000 0.500 CB 1.546 7 residues pruned to eliminate duplicates Z: 23 16.472 2.050 0.931 0.394 0.773 0.500 CB 1.284 23 residues pruned to eliminate duplicates Z: 8 5.214 1.574 0.975 0.390 0.571 0.429 N 1.246 8 residues pruned to eliminate duplicates Z: 109 44.584 2.154 0.833 0.382 0.843 0.500 CB 1.463 109 residues pruned to eliminate duplicates Z: 23 16.784 2.065 0.838 0.378 0.773 0.318 CB 1.391 23 residues pruned to eliminate duplicates Z: 21 16.021 2.024 0.733 0.408 0.800 0.500 CB 1.406 21 residues pruned to eliminate duplicates Z: 32 21.350 2.075 0.525 0.419 0.871 0.452 CB 1.514 32 residues pruned to eliminate duplicates Z: 15 17.714 1.991 0.876 0.509 0.929 0.429 CB 1.353 15 residues pruned to eliminate duplicates Z: 15 17.743 2.031 0.871 0.499 0.929 0.500 CB 1.345 15 residues pruned to eliminate duplicates Z: 24 21.211 2.091 0.517 0.473 0.913 0.478 CB 1.570 24 residues pruned to eliminate duplicates Z: 29 18.048 1.940 0.438 0.442 0.929 0.393 CB 1.398 29 residues pruned to eliminate duplicates Z: 16 18.288 2.015 0.943 0.506 0.867 0.467 CB 1.384 16 residues pruned to eliminate duplicates Z: 26 21.006 2.047 0.523 0.465 0.920 0.600 CB 1.517 26 residues pruned to eliminate duplicates Z: 16 18.679 2.010 1.016 0.490 0.867 0.600 CB 1.387 16 residues pruned to eliminate duplicates Z: 15 21.387 2.029 1.033 0.485 0.929 0.500 CB 1.515 15 residues pruned to eliminate duplicates Z: 16 18.094 2.037 1.020 0.462 0.867 0.533 CB 1.362 16 residues pruned to eliminate duplicates Z: 24 20.485 2.031 0.615 0.422 0.913 0.522 CB 1.548 24 residues pruned to eliminate duplicates Z: 25 15.599 1.940 0.548 0.415 0.833 0.375 CB 1.390 25 residues pruned to eliminate duplicates Z: 26 23.187 2.074 0.690 0.445 0.920 0.520 CB 1.522 26 residues pruned to eliminate duplicates Z: 21 19.781 2.011 0.583 0.466 0.950 0.550 CB 1.513 21 residues pruned to eliminate duplicates Z: 27 16.506 2.021 0.371 0.361 0.846 0.500 CB 1.603 27 residues pruned to eliminate duplicates Z: 27 20.273 2.039 0.545 0.438 0.923 0.692 CB 1.457 27 residues pruned to eliminate duplicates Z: 21 13.760 2.114 0.427 0.341 0.850 0.550 CB 1.428 21 residues pruned to eliminate duplicates Z: 14 9.395 1.997 0.129 0.326 0.923 0.385 CB 1.515 14 residues pruned to eliminate duplicates Z: 9 8.259 2.069 0.302 0.286 0.875 0.625 CB 1.576 9 residues pruned to eliminate duplicates Z: 13 9.943 2.054 0.085 0.373 0.917 0.500 CB 1.609 13 residues pruned to eliminate duplicates Z: 8 6.732 1.961 0.427 0.421 0.714 0.286 CA 1.382 8 residues pruned to eliminate duplicates 7 1.788 1.739 0.344 0.339 0.833 0.333 CB 0.447 ? Z: 16 15.472 2.112 0.655 0.420 0.933 0.600 CB 1.330 16 residues pruned to eliminate duplicates Z: 25 15.037 1.996 0.485 0.411 0.917 0.667 CB 1.241 25 residues pruned to eliminate duplicates Z: 41 21.319 2.020 0.522 0.442 0.850 0.600 CB 1.369 41 residues pruned to eliminate duplicates Z: 22 14.975 2.010 0.541 0.477 0.905 0.619 CB 1.194 22 residues pruned to eliminate duplicates Z: 21 15.515 2.067 0.508 0.461 0.950 0.500 CB 1.219 21 residues pruned to eliminate duplicates Z: 21 16.794 2.051 0.583 0.501 0.950 0.600 CB 1.217 21 residues pruned to eliminate duplicates Z: 15 15.208 2.059 0.527 0.553 1.000 0.643 CB 1.228 15 residues pruned to eliminate duplicates Z: 10 12.704 2.188 0.748 0.460 0.778 0.556 CA 1.483 10 residues pruned to eliminate duplicates Z: 21 15.044 2.056 0.565 0.466 0.900 0.550 CB 1.204 21 residues pruned to eliminate duplicates Z: 21 14.678 2.085 0.434 0.462 0.950 0.600 CB 1.202 21 residues pruned to eliminate duplicates Z: 22 15.841 2.085 0.523 0.428 0.905 0.619 CB 1.297 22 residues pruned to eliminate duplicates Z: 27 17.406 2.059 0.383 0.436 0.962 0.615 CB 1.332 27 residues pruned to eliminate duplicates Z: 31 17.382 2.022 0.480 0.458 0.867 0.567 CB 1.277 31 residues pruned to eliminate duplicates Z: 15 14.231 2.059 0.555 0.536 0.929 0.571 CB 1.234 15 residues pruned to eliminate duplicates Z: 15 16.259 2.008 0.799 0.573 0.857 0.714 CB 1.308 15 residues pruned to eliminate duplicates Z: 32 16.789 2.009 0.532 0.448 0.839 0.516 CB 1.232 32 residues pruned to eliminate duplicates Z: 11 6.702 1.994 0.518 0.376 0.800 0.500 CB 0.999 11 residues pruned to eliminate duplicates Z: 11 5.505 1.983 0.389 0.323 0.800 0.600 CB 0.960 11 residues pruned to eliminate duplicates Z: 11 6.314 1.980 0.536 0.352 0.800 0.500 CB 0.964 11 residues pruned to eliminate duplicates Z: 26 7.861 1.852 0.388 0.320 0.760 0.480 CB 0.981 26 residues pruned to eliminate duplicates Z: 21 13.447 2.009 0.522 0.468 0.900 0.750 CB 1.128 21 residues pruned to eliminate duplicates Z: 10 7.030 2.031 0.467 0.497 0.889 0.778 CB 0.887 10 residues pruned to eliminate duplicates 258 residues left after pruning, divided into chains as follows: A: 7 B: 43 C: 208 CC for partial structure against native data = 39.66 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.452, Connect. = 0.772 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.816 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.821 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.822 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.822 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.823 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1367 peaks > 0.5 sigma used to seed fragment search Space for about 344 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.485 1.913 0.346 0.601 0.800 0.800 CA 1.279 B: 6 2.908 1.459 0.366 0.573 0.600 0.600 N 1.014 C: 39 25.423 2.041 0.552 0.463 0.947 0.553 CB 1.428 D: 62 32.304 2.083 0.736 0.399 0.902 0.557 CB 1.411 6 residues pruned to eliminate duplicates E: 6 9.704 1.666 0.346 0.860 1.000 1.000 CA 1.422 F: 20 16.224 1.997 0.595 0.442 0.947 0.526 CB 1.310 20 residues pruned to eliminate duplicates G: 23 11.932 1.942 0.488 0.387 0.773 0.500 CB 1.285 H: 11 14.700 2.090 0.696 0.464 0.900 0.700 CB 1.512 I: 27 14.637 1.999 0.368 0.424 0.846 0.538 CB 1.342 27 residues pruned to eliminate duplicates J: 10 13.397 2.059 0.667 0.499 0.889 0.667 CB 1.465 10 residues pruned to eliminate duplicates K: 28 22.147 2.204 0.888 0.458 0.852 0.519 CB 1.255 28 residues pruned to eliminate duplicates L: 52 21.475 2.031 0.545 0.360 0.843 0.529 CB 1.322 29 residues pruned to eliminate duplicates M: 14 21.698 2.088 1.012 0.539 1.000 0.462 CB 1.379 14 residues pruned to eliminate duplicates N: 26 22.824 2.040 0.609 0.456 0.960 0.640 CB 1.516 26 residues pruned to eliminate duplicates O: 14 10.221 1.945 0.399 0.420 0.769 0.462 CB 1.471 12 residues pruned to eliminate duplicates P: 15 19.780 2.086 1.049 0.485 0.857 0.571 CB 1.465 15 residues pruned to eliminate duplicates Q: 23 12.386 1.963 0.540 0.334 0.818 0.545 CB 1.280 23 residues pruned to eliminate duplicates R: 7 7.243 1.876 0.772 0.715 0.667 0.667 CA 1.098 7 residues pruned to eliminate duplicates S: 15 9.787 2.064 0.179 0.387 0.857 0.500 CB 1.414 15 residues pruned to eliminate duplicates T: 25 21.517 2.084 0.573 0.464 0.917 0.458 CB 1.517 25 residues pruned to eliminate duplicates U: 32 15.413 1.989 0.591 0.264 0.839 0.548 CB 1.365 32 residues pruned to eliminate duplicates V: 26 16.981 2.095 0.648 0.347 0.800 0.440 CB 1.452 W: 44 18.676 2.007 0.478 0.318 0.884 0.581 CB 1.329 43 residues pruned to eliminate duplicates X: 31 14.539 1.930 0.474 0.398 0.800 0.600 CB 1.300 31 residues pruned to eliminate duplicates Y: 34 24.409 2.148 0.595 0.346 0.939 0.424 CB 1.560 32 residues pruned to eliminate duplicates Z: 80 33.363 2.116 0.662 0.374 0.835 0.506 CB 1.462 91 residues pruned to eliminate duplicates Z: 30 14.591 1.942 0.469 0.361 0.862 0.621 CB 1.279 30 residues pruned to eliminate duplicates Z: 32 19.201 2.190 0.635 0.381 0.742 0.419 CB 1.474 32 residues pruned to eliminate duplicates Z: 43 19.414 2.005 0.685 0.368 0.786 0.524 CB 1.300 43 residues pruned to eliminate duplicates Z: 16 14.437 2.072 0.411 0.497 0.867 0.333 CB 1.475 Z: 24 19.152 2.086 0.470 0.462 0.870 0.565 CB 1.556 16 residues pruned to eliminate duplicates Z: 14 8.432 1.959 0.211 0.351 0.846 0.538 CB 1.370 14 residues pruned to eliminate duplicates Z: 6 6.205 1.714 0.032 0.838 1.000 0.600 CA 1.173 6 residues pruned to eliminate duplicates Z: 28 21.840 2.176 0.882 0.454 0.815 0.481 CB 1.319 28 residues pruned to eliminate duplicates Z: 20 23.978 2.078 0.867 0.521 0.947 0.632 CB 1.466 20 residues pruned to eliminate duplicates Z: 27 22.621 2.084 0.753 0.421 0.962 0.654 CB 1.370 26 residues pruned to eliminate duplicates Z: 15 20.363 2.088 1.039 0.508 0.857 0.500 CB 1.480 15 residues pruned to eliminate duplicates Z: 25 28.388 2.208 1.082 0.538 0.958 0.625 CB 1.268 25 residues pruned to eliminate duplicates Z: 48 25.309 2.090 0.735 0.354 0.830 0.532 CB 1.436 48 residues pruned to eliminate duplicates Z: 25 20.627 2.206 0.913 0.398 0.875 0.583 CB 1.271 25 residues pruned to eliminate duplicates Z: 38 21.619 2.034 0.915 0.380 0.757 0.541 CB 1.370 38 residues pruned to eliminate duplicates Z: 60 24.391 1.969 0.738 0.334 0.831 0.424 CB 1.339 60 residues pruned to eliminate duplicates Z: 25 12.281 1.924 0.551 0.322 0.792 0.500 CB 1.291 25 residues pruned to eliminate duplicates Z: 26 17.370 2.113 0.763 0.332 0.840 0.640 CB 1.334 26 residues pruned to eliminate duplicates Z: 16 20.581 2.194 0.951 0.542 0.867 0.733 CB 1.374 16 residues pruned to eliminate duplicates Z: 9 14.495 2.148 0.820 0.542 0.875 0.750 CB 1.438 13 residues pruned to eliminate duplicates Z: 50 28.484 2.185 0.538 0.350 0.898 0.429 CB 1.586 50 residues pruned to eliminate duplicates Z: 16 13.520 2.031 0.449 0.447 0.867 0.533 CB 1.444 16 residues pruned to eliminate duplicates Z: 14 6.959 1.659 0.545 0.292 0.769 0.538 CB 1.235 14 residues pruned to eliminate duplicates Z: 30 13.157 1.934 0.419 0.372 0.793 0.586 CB 1.287 30 residues pruned to eliminate duplicates Z: 15 15.718 2.201 0.621 0.330 0.929 0.571 CB 1.527 15 residues pruned to eliminate duplicates Z: 25 12.754 1.906 0.354 0.380 0.917 0.458 CB 1.251 25 residues pruned to eliminate duplicates Z: 8 7.689 1.867 0.096 0.508 1.000 0.429 O 1.409 8 residues pruned to eliminate duplicates Z: 36 20.175 2.001 0.426 0.460 0.914 0.486 CB 1.362 25 residues pruned to eliminate duplicates Z: 42 20.035 2.002 0.511 0.398 0.878 0.585 CB 1.311 42 residues pruned to eliminate duplicates Z: 16 16.685 2.085 0.550 0.410 0.933 0.533 CB 1.570 16 residues pruned to eliminate duplicates Z: 97 42.288 2.151 0.786 0.392 0.885 0.469 CB 1.422 123 residues pruned to eliminate duplicates Z: 19 19.336 2.150 0.776 0.415 0.833 0.611 CB 1.566 19 residues pruned to eliminate duplicates Z: 15 15.777 2.215 0.756 0.325 0.929 0.571 CB 1.416 15 residues pruned to eliminate duplicates Z: 15 12.363 2.185 0.552 0.280 0.857 0.500 CB 1.458 15 residues pruned to eliminate duplicates Z: 9 4.415 1.993 0.508 0.231 0.750 0.375 CB 0.947 9 residues pruned to eliminate duplicates Z: 64 29.018 2.085 0.648 0.358 0.841 0.524 CB 1.475 65 residues pruned to eliminate duplicates Z: 44 25.178 2.076 0.735 0.359 0.860 0.465 CB 1.442 44 residues pruned to eliminate duplicates Z: 36 22.487 2.032 0.390 0.498 0.914 0.400 CB 1.475 Z: 43 31.924 2.224 0.821 0.385 0.833 0.500 CB 1.650 43 residues pruned to eliminate duplicates Z: 15 7.808 1.833 0.491 0.242 0.786 0.500 CB 1.309 15 residues pruned to eliminate duplicates Z: 27 18.527 2.065 0.591 0.394 0.923 0.538 CB 1.340 27 residues pruned to eliminate duplicates Z: 16 16.165 2.089 0.454 0.445 0.933 0.533 CA 1.558 16 residues pruned to eliminate duplicates Z: 36 20.017 2.016 0.643 0.346 0.886 0.457 CB 1.363 36 residues pruned to eliminate duplicates Z: 32 17.062 1.976 0.541 0.390 0.871 0.581 CB 1.298 32 residues pruned to eliminate duplicates Z: 7 6.239 1.852 0.679 0.513 0.833 0.833 CB 0.970 Z: 6 3.164 1.585 0.392 0.487 0.600 0.600 CA 1.082 6 residues pruned to eliminate duplicates Z: 21 14.878 1.997 0.549 0.447 0.850 0.600 CB 1.337 21 residues pruned to eliminate duplicates Z: 33 15.308 1.909 0.387 0.361 0.906 0.469 CB 1.310 33 residues pruned to eliminate duplicates Z: 108 44.967 2.147 0.734 0.377 0.888 0.467 CB 1.500 108 residues pruned to eliminate duplicates Z: 10 4.244 1.546 0.757 0.270 0.556 0.444 N 1.217 10 residues pruned to eliminate duplicates Z: 8 11.539 1.835 1.076 0.572 0.714 0.714 CA 1.496 Z: 104 41.440 2.058 0.761 0.415 0.883 0.553 CB 1.394 104 residues pruned to eliminate duplicates Z: 10 15.084 2.007 0.787 0.593 0.889 0.778 CB 1.444 10 residues pruned to eliminate duplicates Z: 18 10.206 1.983 0.386 0.331 0.941 0.647 CB 1.152 18 residues pruned to eliminate duplicates Z: 47 30.401 2.147 0.748 0.408 0.913 0.587 CB 1.440 47 residues pruned to eliminate duplicates Z: 42 18.662 2.029 0.498 0.351 0.829 0.488 CB 1.358 42 residues pruned to eliminate duplicates Z: 29 20.156 1.900 0.681 0.499 0.893 0.536 CB 1.338 29 residues pruned to eliminate duplicates Z: 88 39.530 2.174 0.731 0.366 0.862 0.494 CB 1.508 88 residues pruned to eliminate duplicates Z: 15 13.929 1.970 0.581 0.524 1.000 0.643 CB 1.168 15 residues pruned to eliminate duplicates Z: 35 24.244 2.091 0.443 0.506 0.941 0.500 CB 1.455 35 residues pruned to eliminate duplicates Z: 11 5.549 1.803 0.508 0.348 0.700 0.300 CB 1.087 11 residues pruned to eliminate duplicates Z: 13 9.286 1.754 0.531 0.380 0.833 0.417 CB 1.361 13 residues pruned to eliminate duplicates Z: 6 3.454 1.796 -0.174 0.740 1.000 0.600 CB 0.840 Z: 34 22.118 2.076 0.440 0.482 0.879 0.424 CB 1.492 34 residues pruned to eliminate duplicates Z: 11 13.591 1.936 0.750 0.631 0.900 0.800 CB 1.247 Z: 8 11.017 1.867 0.884 0.626 0.857 0.429 CA 1.226 8 residues pruned to eliminate duplicates Z: 22 14.449 1.919 0.653 0.382 0.810 0.381 CB 1.392 22 residues pruned to eliminate duplicates Z: 23 9.372 1.719 0.630 0.285 0.682 0.545 CB 1.332 34 residues pruned to eliminate duplicates Z: 14 6.810 1.874 0.175 0.280 0.769 0.385 CB 1.429 14 residues pruned to eliminate duplicates Z: 7 9.293 1.828 0.288 0.765 0.833 0.833 CA 1.529 7 residues pruned to eliminate duplicates Z: 19 15.130 2.048 0.392 0.492 0.944 0.611 CB 1.335 19 residues pruned to eliminate duplicates Z: 48 29.613 2.093 0.773 0.418 0.894 0.638 CB 1.419 48 residues pruned to eliminate duplicates Z: 27 16.785 2.009 0.556 0.341 0.962 0.500 CB 1.302 27 residues pruned to eliminate duplicates Z: 19 15.053 1.989 0.440 0.579 0.889 0.556 CB 1.291 19 residues pruned to eliminate duplicates Z: 20 11.534 1.838 0.387 0.336 0.842 0.421 CA 1.474 20 residues pruned to eliminate duplicates Z: 49 29.197 2.063 0.759 0.416 0.938 0.500 CB 1.352 49 residues pruned to eliminate duplicates Z: 8 10.238 1.680 0.688 0.614 0.857 0.429 CA 1.429 8 residues pruned to eliminate duplicates 6 1.283 1.218 0.164 0.421 0.600 0.400 C 0.733 ? Z: 13 4.818 1.814 -0.037 0.256 0.750 0.333 CB 1.404 13 residues pruned to eliminate duplicates Z: 26 17.088 2.053 0.477 0.438 0.880 0.560 CB 1.365 27 residues pruned to eliminate duplicates Z: 8 5.261 1.867 0.126 0.520 0.857 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 19 9.712 1.825 0.216 0.422 0.778 0.333 CB 1.437 19 residues pruned to eliminate duplicates Z: 7 4.643 1.794 -0.029 0.409 0.833 0.500 CB 1.436 7 residues pruned to eliminate duplicates Z: 25 16.771 2.025 0.432 0.445 0.917 0.417 CB 1.362 25 residues pruned to eliminate duplicates Z: 28 20.322 2.057 0.703 0.368 0.926 0.593 CB 1.389 28 residues pruned to eliminate duplicates Z: 10 11.774 1.970 0.643 0.375 0.889 0.556 CB 1.560 10 residues pruned to eliminate duplicates Z: 10 10.595 2.003 0.735 0.576 1.000 0.889 CB 0.945 Z: 10 5.805 1.788 0.484 0.415 0.667 0.444 CB 1.196 10 residues pruned to eliminate duplicates Z: 10 4.164 1.612 0.495 0.326 0.556 0.444 CA 1.256 5 residues pruned to eliminate duplicates Z: 15 11.769 1.949 0.378 0.454 0.857 0.429 CB 1.433 15 residues pruned to eliminate duplicates Z: 42 20.318 2.021 0.535 0.386 0.878 0.561 CB 1.315 42 residues pruned to eliminate duplicates Z: 19 11.524 2.052 0.636 0.320 0.722 0.278 CB 1.366 19 residues pruned to eliminate duplicates Z: 34 22.174 2.079 0.426 0.505 0.909 0.424 CB 1.425 34 residues pruned to eliminate duplicates Z: 7 6.726 1.571 0.467 0.674 1.000 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 34 16.294 1.881 0.314 0.406 0.909 0.455 CB 1.393 34 residues pruned to eliminate duplicates 6 1.955 1.489 0.169 0.299 0.600 0.400 CB 1.047 ? Z: 15 11.717 1.990 0.661 0.462 0.857 0.500 CB 1.149 15 residues pruned to eliminate duplicates Z: 52 19.720 2.035 0.488 0.331 0.843 0.471 CB 1.301 52 residues pruned to eliminate duplicates Z: 42 25.130 2.192 0.603 0.364 0.805 0.439 CB 1.606 42 residues pruned to eliminate duplicates Z: 63 31.861 2.163 0.693 0.333 0.839 0.419 CB 1.582 63 residues pruned to eliminate duplicates Z: 6 2.485 1.489 0.095 0.446 0.800 0.400 CA 0.900 5 residues pruned to eliminate duplicates Z: 34 20.474 2.077 0.351 0.464 0.879 0.455 CB 1.499 34 residues pruned to eliminate duplicates Z: 45 28.722 2.144 0.768 0.405 0.886 0.523 CB 1.424 45 residues pruned to eliminate duplicates Z: 16 5.340 1.744 0.261 0.321 0.733 0.533 CB 1.041 16 residues pruned to eliminate duplicates Z: 9 11.473 1.977 0.429 0.493 1.000 0.625 CB 1.446 10 residues pruned to eliminate duplicates Z: 23 18.055 2.019 0.322 0.430 0.955 0.591 CB 1.625 23 residues pruned to eliminate duplicates Z: 6 4.848 1.638 0.071 0.649 0.800 0.600 N 1.344 Z: 6 7.564 1.702 0.185 0.849 1.000 1.000 CB 1.243 6 residues pruned to eliminate duplicates Z: 36 21.042 2.029 0.748 0.400 0.800 0.543 CB 1.393 36 residues pruned to eliminate duplicates Z: 12 4.594 1.549 0.515 0.296 0.727 0.455 CB 1.019 4 residues pruned to eliminate duplicates Z: 11 11.884 2.114 0.464 0.389 0.900 0.700 CB 1.518 11 residues pruned to eliminate duplicates Z: 18 18.028 1.978 0.866 0.392 0.882 0.529 CB 1.505 18 residues pruned to eliminate duplicates Z: 16 9.258 1.935 0.481 0.375 0.733 0.400 CB 1.300 16 residues pruned to eliminate duplicates Z: 7 4.731 1.656 0.632 0.650 0.667 0.667 N 0.932 7 residues pruned to eliminate duplicates Z: 27 14.779 1.913 0.482 0.455 0.885 0.731 CB 1.210 27 residues pruned to eliminate duplicates Z: 23 10.620 1.993 0.341 0.298 0.818 0.409 CB 1.297 23 residues pruned to eliminate duplicates Z: 27 18.606 2.031 0.744 0.336 0.846 0.500 CB 1.457 27 residues pruned to eliminate duplicates Z: 94 37.955 2.103 0.663 0.393 0.882 0.538 CB 1.429 94 residues pruned to eliminate duplicates Z: 70 30.986 1.993 0.800 0.428 0.870 0.464 CB 1.289 70 residues pruned to eliminate duplicates Z: 8 6.764 1.806 0.714 0.380 0.714 0.429 CA 1.313 8 residues pruned to eliminate duplicates Z: 60 26.964 2.060 0.654 0.430 0.864 0.542 CB 1.282 60 residues pruned to eliminate duplicates Z: 10 10.123 1.891 0.694 0.357 0.889 0.444 CA 1.383 10 residues pruned to eliminate duplicates Z: 52 29.962 2.129 0.788 0.417 0.863 0.627 CB 1.394 52 residues pruned to eliminate duplicates Z: 6 6.007 1.785 0.179 0.842 0.800 0.400 CB 1.190 6 residues pruned to eliminate duplicates Z: 7 7.528 1.691 0.661 0.513 0.833 0.500 CA 1.296 Z: 8 3.906 1.449 0.092 0.459 0.857 0.429 CB 1.135 Z: 27 17.251 2.090 0.685 0.378 0.846 0.538 CB 1.293 27 residues pruned to eliminate duplicates Z: 22 12.632 1.957 0.586 0.423 0.810 0.524 CB 1.188 22 residues pruned to eliminate duplicates Z: 35 16.951 2.036 0.240 0.406 0.882 0.471 CB 1.440 35 residues pruned to eliminate duplicates Z: 7 3.297 1.770 0.486 0.350 0.833 0.667 CB 0.723 Z: 11 5.135 1.870 0.551 0.132 0.700 0.500 CB 1.266 11 residues pruned to eliminate duplicates Z: 6 2.388 1.334 0.225 0.323 0.800 0.600 CA 0.993 Z: 7 2.525 1.465 0.018 0.424 0.833 0.500 CB 0.897 Z: 50 23.012 2.033 0.679 0.370 0.837 0.510 CB 1.323 50 residues pruned to eliminate duplicates Z: 25 16.708 1.959 0.472 0.408 0.833 0.542 CB 1.563 25 residues pruned to eliminate duplicates Z: 23 7.865 1.748 0.278 0.296 0.727 0.455 CB 1.296 23 residues pruned to eliminate duplicates Z: 19 16.466 1.927 0.593 0.439 0.944 0.722 CB 1.426 19 residues pruned to eliminate duplicates Z: 14 16.257 2.029 0.643 0.584 1.000 0.692 CB 1.248 14 residues pruned to eliminate duplicates Z: 6 4.956 1.668 -0.059 0.695 1.000 0.400 N 1.181 Z: 9 3.296 1.202 0.208 0.527 0.875 0.250 C 0.893 9 residues pruned to eliminate duplicates Z: 10 6.864 1.769 0.353 0.403 0.889 0.556 CB 1.191 Z: 94 43.473 2.139 0.791 0.399 0.871 0.505 CB 1.503 94 residues pruned to eliminate duplicates Z: 42 19.012 1.998 0.569 0.385 0.878 0.585 CB 1.219 42 residues pruned to eliminate duplicates Z: 6 3.234 1.298 0.281 0.472 1.000 0.600 CB 0.895 Z: 57 35.589 2.128 0.881 0.442 0.893 0.536 CB 1.412 57 residues pruned to eliminate duplicates Z: 62 31.814 2.050 0.860 0.401 0.852 0.492 CB 1.391 62 residues pruned to eliminate duplicates Z: 24 22.554 2.047 0.471 0.543 0.913 0.565 CB 1.641 24 residues pruned to eliminate duplicates Z: 27 25.074 2.171 0.897 0.487 0.885 0.500 CB 1.368 27 residues pruned to eliminate duplicates Z: 15 13.373 1.980 0.653 0.543 0.857 0.786 CB 1.221 15 residues pruned to eliminate duplicates Z: 7 3.958 1.592 -0.002 0.460 0.833 0.333 N 1.272 7 residues pruned to eliminate duplicates Z: 8 2.370 1.501 0.493 0.305 0.571 0.429 CB 0.869 8 residues pruned to eliminate duplicates Z: 24 19.285 2.103 0.614 0.362 0.826 0.435 CB 1.664 24 residues pruned to eliminate duplicates Z: 9 4.732 1.733 0.105 0.360 0.750 0.375 CB 1.355 7 residues pruned to eliminate duplicates Z: 6 5.838 1.918 -0.271 0.646 1.000 0.800 O 1.629 Z: 20 16.491 2.005 0.782 0.400 0.895 0.316 CB 1.315 20 residues pruned to eliminate duplicates Z: 11 11.661 2.126 0.375 0.507 1.000 0.400 CB 1.252 12 residues pruned to eliminate duplicates Z: 7 7.877 1.677 0.990 0.718 0.833 0.833 N 0.949 Z: 16 14.459 2.028 0.572 0.391 0.933 0.667 CB 1.408 16 residues pruned to eliminate duplicates Z: 36 20.188 2.080 0.564 0.392 0.857 0.629 CB 1.372 36 residues pruned to eliminate duplicates Z: 35 19.566 1.814 0.679 0.400 0.941 0.618 CB 1.300 35 residues pruned to eliminate duplicates Z: 24 12.073 1.930 0.409 0.272 0.957 0.391 CB 1.252 24 residues pruned to eliminate duplicates Z: 15 18.724 2.174 0.776 0.352 0.929 0.500 CB 1.639 15 residues pruned to eliminate duplicates Z: 87 39.789 2.104 0.808 0.424 0.872 0.512 CB 1.400 87 residues pruned to eliminate duplicates Z: 16 10.663 1.686 0.538 0.495 0.933 0.533 CB 1.142 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.736 1.527 0.191 0.589 1.000 1.000 CB 0.618 Z: 7 5.951 1.665 0.436 0.526 1.000 1.000 CB 0.990 6 residues pruned to eliminate duplicates Z: 7 5.426 1.859 0.480 0.541 0.667 0.333 CB 1.160 7 residues pruned to eliminate duplicates Z: 7 6.266 1.958 0.358 0.352 0.833 0.167 CB 1.355 7 residues pruned to eliminate duplicates Z: 16 12.102 2.028 0.415 0.413 0.800 0.533 CB 1.490 16 residues pruned to eliminate duplicates Z: 35 21.372 2.060 0.436 0.449 0.882 0.324 CB 1.480 35 residues pruned to eliminate duplicates Z: 18 14.874 2.004 0.436 0.440 0.941 0.588 CB 1.417 18 residues pruned to eliminate duplicates Z: 36 23.246 2.053 0.466 0.488 0.886 0.486 CB 1.492 36 residues pruned to eliminate duplicates Z: 27 16.874 2.059 0.425 0.424 0.808 0.462 CB 1.512 27 residues pruned to eliminate duplicates Z: 36 22.799 2.042 0.473 0.458 0.886 0.486 CB 1.511 36 residues pruned to eliminate duplicates Z: 16 14.571 2.084 0.448 0.451 0.867 0.533 CB 1.512 16 residues pruned to eliminate duplicates Z: 19 15.278 1.921 0.573 0.466 0.889 0.500 CB 1.389 19 residues pruned to eliminate duplicates Z: 26 17.768 2.017 0.494 0.429 0.800 0.440 CB 1.587 26 residues pruned to eliminate duplicates Z: 16 16.757 2.059 0.446 0.469 1.000 0.533 CA 1.500 16 residues pruned to eliminate duplicates Z: 25 19.667 2.084 0.399 0.430 0.917 0.500 CB 1.615 25 residues pruned to eliminate duplicates Z: 17 14.242 2.099 0.394 0.428 0.812 0.312 CB 1.614 17 residues pruned to eliminate duplicates Z: 35 22.976 2.079 0.415 0.461 0.941 0.500 CB 1.481 34 residues pruned to eliminate duplicates Z: 6 3.291 1.494 0.555 0.314 1.000 0.600 CB 0.778 6 residues pruned to eliminate duplicates Z: 35 22.020 2.074 0.356 0.495 0.912 0.382 CB 1.481 35 residues pruned to eliminate duplicates Z: 7 7.254 1.437 0.750 0.486 1.000 0.500 C 1.195 7 residues pruned to eliminate duplicates Z: 24 19.344 2.096 0.380 0.519 0.913 0.435 CB 1.498 24 residues pruned to eliminate duplicates Z: 18 15.357 2.056 0.340 0.546 0.882 0.412 CB 1.464 18 residues pruned to eliminate duplicates Z: 6 6.288 1.806 0.622 0.417 0.800 0.200 N 1.309 6 residues pruned to eliminate duplicates Z: 19 10.846 1.941 0.479 0.528 0.722 0.556 CB 1.199 19 residues pruned to eliminate duplicates Z: 12 12.178 2.085 0.455 0.488 0.909 0.455 CB 1.347 12 residues pruned to eliminate duplicates Z: 11 6.587 1.836 0.314 0.391 0.900 0.500 CB 1.077 11 residues pruned to eliminate duplicates Z: 6 3.349 1.653 0.996 0.311 0.400 0.200 C 1.399 6 residues pruned to eliminate duplicates Z: 43 17.650 2.012 0.609 0.278 0.810 0.405 CB 1.335 43 residues pruned to eliminate duplicates Z: 41 19.909 2.038 0.525 0.359 0.900 0.550 CB 1.310 41 residues pruned to eliminate duplicates Z: 37 14.711 2.020 0.370 0.312 0.833 0.472 CB 1.309 37 residues pruned to eliminate duplicates Z: 29 14.136 1.959 0.454 0.341 0.857 0.500 CB 1.301 29 residues pruned to eliminate duplicates Z: 53 23.639 2.016 0.618 0.344 0.904 0.558 CB 1.317 53 residues pruned to eliminate duplicates Z: 8 3.207 1.615 0.142 0.258 0.714 0.143 CB 1.214 8 residues pruned to eliminate duplicates Z: 21 15.234 2.028 0.502 0.377 0.900 0.600 CB 1.417 21 residues pruned to eliminate duplicates Z: 32 14.293 1.871 0.577 0.369 0.871 0.581 CB 1.150 32 residues pruned to eliminate duplicates Z: 20 13.702 2.020 0.506 0.370 0.842 0.526 CB 1.411 20 residues pruned to eliminate duplicates Z: 30 12.972 1.963 0.405 0.403 0.793 0.552 CB 1.219 30 residues pruned to eliminate duplicates Z: 20 13.396 2.035 0.491 0.426 0.842 0.526 CB 1.299 20 residues pruned to eliminate duplicates Z: 43 20.603 2.031 0.511 0.356 0.881 0.476 CB 1.375 43 residues pruned to eliminate duplicates Z: 20 14.605 2.027 0.554 0.379 0.842 0.526 CB 1.436 20 residues pruned to eliminate duplicates Z: 55 21.399 2.016 0.545 0.340 0.852 0.481 CB 1.306 55 residues pruned to eliminate duplicates Z: 44 19.100 2.014 0.516 0.369 0.837 0.488 CB 1.311 53 residues pruned to eliminate duplicates Z: 30 14.923 1.964 0.397 0.366 0.862 0.483 CB 1.353 30 residues pruned to eliminate duplicates Z: 29 13.120 1.949 0.348 0.381 0.857 0.500 CB 1.250 29 residues pruned to eliminate duplicates Z: 52 21.732 2.040 0.501 0.354 0.882 0.529 CB 1.319 52 residues pruned to eliminate duplicates Z: 53 24.713 2.037 0.612 0.369 0.885 0.596 CB 1.358 53 residues pruned to eliminate duplicates Z: 29 15.628 1.968 0.422 0.410 0.893 0.643 CB 1.299 29 residues pruned to eliminate duplicates Z: 52 23.338 2.044 0.547 0.371 0.902 0.588 CB 1.316 52 residues pruned to eliminate duplicates Z: 23 13.476 1.982 0.575 0.288 0.864 0.409 CB 1.353 23 residues pruned to eliminate duplicates Z: 34 14.572 2.000 0.619 0.280 0.879 0.455 CB 1.142 44 residues pruned to eliminate duplicates Z: 30 20.219 2.080 0.604 0.384 0.931 0.586 CB 1.366 30 residues pruned to eliminate duplicates Z: 41 21.768 2.052 0.601 0.362 0.900 0.550 CB 1.350 41 residues pruned to eliminate duplicates Z: 20 18.659 2.106 0.721 0.384 0.947 0.526 CB 1.411 20 residues pruned to eliminate duplicates Z: 30 17.935 2.061 0.789 0.354 0.897 0.586 CB 1.180 30 residues pruned to eliminate duplicates Z: 26 21.299 2.119 0.811 0.395 0.920 0.640 CB 1.348 26 residues pruned to eliminate duplicates Z: 18 14.616 2.066 0.675 0.276 0.882 0.529 CB 1.496 18 residues pruned to eliminate duplicates Z: 27 18.566 2.107 0.554 0.360 0.885 0.615 CB 1.461 27 residues pruned to eliminate duplicates Z: 36 23.667 2.122 0.727 0.368 0.857 0.543 CB 1.467 36 residues pruned to eliminate duplicates Z: 8 2.766 1.757 0.157 0.470 0.571 0.429 CB 0.928 Z: 6 2.571 1.385 0.515 0.382 0.800 0.400 CA 0.777 6 residues pruned to eliminate duplicates Z: 24 15.033 1.986 0.550 0.324 0.913 0.435 CB 1.354 24 residues pruned to eliminate duplicates Z: 28 19.546 2.101 0.649 0.377 0.852 0.519 CB 1.454 28 residues pruned to eliminate duplicates Z: 27 16.316 2.149 0.607 0.343 0.846 0.654 CB 1.298 27 residues pruned to eliminate duplicates Z: 26 19.266 2.169 0.757 0.363 0.880 0.600 CB 1.332 26 residues pruned to eliminate duplicates Z: 27 17.081 2.115 0.665 0.312 0.846 0.538 CB 1.383 27 residues pruned to eliminate duplicates Z: 35 19.638 2.108 0.566 0.360 0.853 0.559 CB 1.391 35 residues pruned to eliminate duplicates Z: 12 9.165 1.980 0.545 0.458 0.818 0.636 CB 1.153 Z: 7 2.989 1.429 0.205 0.304 0.833 0.167 CA 1.058 Z: 7 6.089 1.655 0.383 0.409 0.833 0.333 N 1.434 14 residues pruned to eliminate duplicates Z: 17 12.042 1.833 0.535 0.390 0.812 0.438 CB 1.480 17 residues pruned to eliminate duplicates Z: 21 13.906 2.011 0.592 0.433 0.850 0.550 CB 1.224 33 residues pruned to eliminate duplicates Z: 11 16.324 2.088 0.824 0.468 0.900 0.700 CB 1.556 11 residues pruned to eliminate duplicates Z: 9 15.340 2.065 0.911 0.557 0.875 0.625 CB 1.487 9 residues pruned to eliminate duplicates Z: 38 21.632 2.067 0.666 0.341 0.892 0.486 CB 1.376 38 residues pruned to eliminate duplicates Z: 8 13.944 2.151 0.827 0.590 0.857 0.857 CB 1.436 8 residues pruned to eliminate duplicates Z: 27 16.007 1.977 0.358 0.419 0.885 0.654 CB 1.439 27 residues pruned to eliminate duplicates Z: 26 17.709 2.018 0.492 0.433 0.880 0.520 CB 1.432 26 residues pruned to eliminate duplicates Z: 23 13.123 2.061 0.175 0.409 0.909 0.636 CB 1.398 23 residues pruned to eliminate duplicates Z: 17 12.615 1.864 0.524 0.373 0.875 0.562 CB 1.453 17 residues pruned to eliminate duplicates Z: 20 14.519 2.022 0.659 0.346 0.789 0.579 CB 1.488 20 residues pruned to eliminate duplicates Z: 15 13.640 2.003 0.379 0.461 0.929 0.714 CB 1.480 15 residues pruned to eliminate duplicates Z: 16 10.538 1.760 0.565 0.336 0.800 0.400 CB 1.477 16 residues pruned to eliminate duplicates Z: 38 20.921 2.032 0.587 0.341 0.865 0.541 CB 1.466 38 residues pruned to eliminate duplicates Z: 17 14.560 1.831 0.640 0.394 0.938 0.750 CB 1.447 17 residues pruned to eliminate duplicates Z: 24 14.626 1.986 0.506 0.361 0.870 0.609 CB 1.362 24 residues pruned to eliminate duplicates Z: 34 22.919 2.064 0.661 0.441 0.879 0.667 CB 1.406 34 residues pruned to eliminate duplicates Z: 27 17.355 1.876 0.651 0.418 0.846 0.577 CB 1.415 27 residues pruned to eliminate duplicates Z: 28 14.352 1.888 0.606 0.327 0.852 0.444 CB 1.293 28 residues pruned to eliminate duplicates Z: 37 23.509 2.095 0.859 0.365 0.833 0.472 CB 1.395 37 residues pruned to eliminate duplicates Z: 83 37.208 2.095 0.771 0.368 0.878 0.463 CB 1.454 83 residues pruned to eliminate duplicates Z: 91 36.819 2.086 0.729 0.363 0.844 0.511 CB 1.476 91 residues pruned to eliminate duplicates Z: 28 22.089 2.227 0.898 0.381 0.852 0.407 CB 1.340 28 residues pruned to eliminate duplicates Z: 120 43.630 2.121 0.752 0.368 0.849 0.445 CB 1.461 153 residues pruned to eliminate duplicates Z: 7 5.781 1.458 1.091 0.495 0.833 0.667 CA 0.933 7 residues pruned to eliminate duplicates Z: 48 26.803 2.105 0.755 0.349 0.872 0.489 CB 1.430 48 residues pruned to eliminate duplicates Z: 27 25.667 2.179 0.903 0.430 0.923 0.577 CB 1.414 27 residues pruned to eliminate duplicates Z: 28 22.252 2.179 0.903 0.392 0.852 0.444 CB 1.359 28 residues pruned to eliminate duplicates Z: 58 30.053 2.120 0.714 0.327 0.877 0.544 CB 1.509 58 residues pruned to eliminate duplicates Z: 124 38.342 2.087 0.619 0.354 0.837 0.463 CB 1.431 124 residues pruned to eliminate duplicates Z: 28 21.312 2.142 0.998 0.417 0.852 0.593 CB 1.227 28 residues pruned to eliminate duplicates Z: 27 25.419 2.205 0.935 0.442 0.885 0.538 CB 1.402 27 residues pruned to eliminate duplicates Z: 48 26.756 2.105 0.729 0.395 0.872 0.574 CB 1.373 48 residues pruned to eliminate duplicates Z: 13 10.032 2.002 0.702 0.284 0.917 0.167 CB 1.183 13 residues pruned to eliminate duplicates Z: 132 44.031 2.097 0.719 0.357 0.863 0.473 CB 1.443 135 residues pruned to eliminate duplicates Z: 6 10.215 1.892 0.682 0.456 1.000 0.800 CA 1.501 6 residues pruned to eliminate duplicates Z: 29 21.221 2.177 0.772 0.397 0.893 0.357 CB 1.299 29 residues pruned to eliminate duplicates Z: 89 36.511 2.158 0.661 0.350 0.852 0.455 CB 1.498 89 residues pruned to eliminate duplicates Z: 117 47.391 2.150 0.692 0.400 0.888 0.491 CB 1.513 117 residues pruned to eliminate duplicates Z: 49 28.958 2.075 0.839 0.425 0.854 0.604 CB 1.386 49 residues pruned to eliminate duplicates Z: 107 41.998 2.152 0.776 0.364 0.821 0.491 CB 1.506 107 residues pruned to eliminate duplicates Z: 55 30.455 2.078 0.777 0.395 0.870 0.444 CB 1.440 55 residues pruned to eliminate duplicates Z: 27 24.105 2.243 1.075 0.461 0.769 0.577 CB 1.374 27 residues pruned to eliminate duplicates Z: 53 26.108 2.097 0.692 0.412 0.827 0.558 CB 1.352 53 residues pruned to eliminate duplicates Z: 52 30.044 2.112 0.816 0.440 0.843 0.647 CB 1.383 52 residues pruned to eliminate duplicates Z: 119 43.022 2.134 0.656 0.377 0.856 0.475 CB 1.494 119 residues pruned to eliminate duplicates Z: 120 41.703 2.131 0.613 0.375 0.866 0.471 CB 1.469 120 residues pruned to eliminate duplicates Z: 80 32.618 2.029 0.724 0.399 0.861 0.532 CB 1.355 80 residues pruned to eliminate duplicates Z: 67 39.711 2.134 0.833 0.408 0.924 0.515 CB 1.490 67 residues pruned to eliminate duplicates Z: 61 31.917 2.086 0.774 0.404 0.883 0.550 CB 1.394 61 residues pruned to eliminate duplicates Z: 106 49.883 2.175 0.867 0.421 0.876 0.552 CB 1.485 106 residues pruned to eliminate duplicates Z: 97 39.537 2.153 0.790 0.380 0.823 0.500 CB 1.446 97 residues pruned to eliminate duplicates Z: 24 13.082 1.907 0.691 0.371 0.826 0.522 CB 1.176 24 residues pruned to eliminate duplicates Z: 53 32.098 2.116 0.790 0.422 0.923 0.481 CB 1.381 53 residues pruned to eliminate duplicates Z: 74 32.705 2.044 0.781 0.373 0.877 0.534 CB 1.373 74 residues pruned to eliminate duplicates Z: 64 26.984 2.038 0.699 0.355 0.841 0.540 CB 1.365 64 residues pruned to eliminate duplicates Z: 101 38.467 2.138 0.604 0.346 0.890 0.480 CB 1.489 109 residues pruned to eliminate duplicates Z: 72 36.319 2.086 0.784 0.422 0.901 0.493 CB 1.394 72 residues pruned to eliminate duplicates Z: 64 37.139 2.150 0.808 0.399 0.905 0.492 CB 1.480 64 residues pruned to eliminate duplicates Z: 48 32.034 2.071 0.917 0.447 0.894 0.574 CB 1.391 48 residues pruned to eliminate duplicates Z: 53 33.150 2.122 0.810 0.422 0.923 0.519 CB 1.406 53 residues pruned to eliminate duplicates Z: 52 31.138 2.119 0.726 0.454 0.882 0.569 CB 1.416 52 residues pruned to eliminate duplicates Z: 106 45.738 2.157 0.756 0.387 0.905 0.495 CB 1.469 106 residues pruned to eliminate duplicates Z: 23 19.827 2.075 0.624 0.409 0.909 0.500 CB 1.518 23 residues pruned to eliminate duplicates Z: 55 28.794 2.092 0.734 0.391 0.870 0.519 CB 1.392 55 residues pruned to eliminate duplicates Z: 128 40.094 2.066 0.718 0.366 0.874 0.567 CB 1.324 115 residues pruned to eliminate duplicates Z: 6 5.603 1.717 0.501 0.527 1.000 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 50 30.703 2.189 0.761 0.367 0.837 0.510 CB 1.568 50 residues pruned to eliminate duplicates Z: 117 46.436 2.119 0.806 0.412 0.862 0.560 CB 1.433 117 residues pruned to eliminate duplicates Z: 68 33.801 2.064 0.895 0.404 0.881 0.478 CB 1.326 68 residues pruned to eliminate duplicates Z: 80 36.749 2.088 0.814 0.380 0.861 0.544 CB 1.441 80 residues pruned to eliminate duplicates Z: 71 33.473 2.106 0.769 0.397 0.843 0.500 CB 1.421 71 residues pruned to eliminate duplicates Z: 66 34.723 2.134 0.757 0.413 0.846 0.554 CB 1.487 66 residues pruned to eliminate duplicates Z: 128 44.704 2.123 0.728 0.397 0.850 0.559 CB 1.417 128 residues pruned to eliminate duplicates Z: 44 22.069 2.077 0.643 0.318 0.837 0.326 CB 1.441 44 residues pruned to eliminate duplicates Z: 45 26.021 2.148 0.705 0.302 0.909 0.364 CB 1.468 45 residues pruned to eliminate duplicates Z: 53 26.976 2.117 0.711 0.348 0.827 0.577 CB 1.472 53 residues pruned to eliminate duplicates Z: 56 29.225 2.146 0.688 0.318 0.855 0.455 CB 1.558 56 residues pruned to eliminate duplicates Z: 117 43.550 2.132 0.708 0.374 0.879 0.483 CB 1.445 117 residues pruned to eliminate duplicates Z: 50 31.929 2.210 0.769 0.359 0.837 0.449 CB 1.623 50 residues pruned to eliminate duplicates Z: 42 26.156 2.201 0.631 0.351 0.854 0.390 CB 1.567 42 residues pruned to eliminate duplicates Z: 107 45.855 2.146 0.838 0.403 0.877 0.538 CB 1.425 107 residues pruned to eliminate duplicates Z: 98 37.545 2.125 0.712 0.366 0.825 0.505 CB 1.467 98 residues pruned to eliminate duplicates Z: 113 43.908 2.129 0.787 0.391 0.839 0.554 CB 1.458 113 residues pruned to eliminate duplicates Z: 26 18.884 2.176 0.624 0.374 0.880 0.400 CB 1.389 26 residues pruned to eliminate duplicates Z: 115 46.014 2.114 0.754 0.398 0.886 0.491 CB 1.461 115 residues pruned to eliminate duplicates Z: 35 27.993 2.234 0.696 0.375 0.882 0.529 CB 1.640 35 residues pruned to eliminate duplicates Z: 27 18.462 2.173 0.564 0.337 0.808 0.500 CB 1.575 27 residues pruned to eliminate duplicates Z: 45 26.996 2.193 0.716 0.341 0.818 0.500 CB 1.572 45 residues pruned to eliminate duplicates Z: 129 47.621 2.115 0.796 0.378 0.875 0.469 CB 1.443 129 residues pruned to eliminate duplicates Z: 73 39.225 2.121 0.820 0.447 0.889 0.625 CB 1.422 73 residues pruned to eliminate duplicates Z: 53 25.312 2.125 0.630 0.368 0.788 0.519 CB 1.480 53 residues pruned to eliminate duplicates Z: 38 23.415 2.155 0.640 0.342 0.865 0.351 CB 1.496 38 residues pruned to eliminate duplicates Z: 53 26.503 2.157 0.587 0.389 0.808 0.538 CB 1.497 53 residues pruned to eliminate duplicates Z: 58 28.787 2.087 0.572 0.365 0.842 0.404 CB 1.596 58 residues pruned to eliminate duplicates Z: 61 30.536 2.093 0.773 0.374 0.800 0.500 CB 1.519 61 residues pruned to eliminate duplicates Z: 88 37.488 2.117 0.833 0.375 0.851 0.529 CB 1.392 88 residues pruned to eliminate duplicates Z: 93 44.741 2.173 0.823 0.409 0.880 0.533 CB 1.471 93 residues pruned to eliminate duplicates Z: 96 40.995 2.142 0.793 0.387 0.863 0.442 CB 1.430 96 residues pruned to eliminate duplicates Z: 31 22.976 2.174 0.612 0.372 0.900 0.533 CB 1.527 31 residues pruned to eliminate duplicates Z: 100 38.923 2.120 0.729 0.368 0.859 0.455 CB 1.432 100 residues pruned to eliminate duplicates Z: 119 46.273 2.147 0.768 0.382 0.856 0.475 CB 1.486 119 residues pruned to eliminate duplicates Z: 46 27.547 2.156 0.719 0.359 0.822 0.400 CB 1.569 46 residues pruned to eliminate duplicates Z: 65 37.035 2.172 0.837 0.368 0.844 0.469 CB 1.584 65 residues pruned to eliminate duplicates Z: 68 33.697 2.157 0.764 0.365 0.791 0.463 CB 1.580 68 residues pruned to eliminate duplicates Z: 55 28.784 2.152 0.583 0.388 0.833 0.481 CB 1.554 55 residues pruned to eliminate duplicates Z: 54 30.875 2.134 0.674 0.399 0.868 0.396 CB 1.521 54 residues pruned to eliminate duplicates Z: 8 9.834 2.102 0.792 0.338 0.857 0.286 CA 1.374 8 residues pruned to eliminate duplicates Z: 42 28.985 2.223 0.775 0.366 0.805 0.512 CB 1.645 42 residues pruned to eliminate duplicates Z: 67 33.588 2.142 0.677 0.378 0.848 0.500 CB 1.544 67 residues pruned to eliminate duplicates Z: 36 17.884 2.023 0.458 0.360 0.857 0.371 CB 1.390 36 residues pruned to eliminate duplicates Z: 131 45.580 2.118 0.699 0.382 0.869 0.485 CB 1.449 131 residues pruned to eliminate duplicates Z: 14 21.993 2.116 1.131 0.486 0.923 0.385 CB 1.487 14 residues pruned to eliminate duplicates Z: 13 22.445 2.156 0.950 0.553 1.000 0.417 CB 1.464 13 residues pruned to eliminate duplicates Z: 25 22.492 2.093 0.668 0.444 0.917 0.375 CB 1.520 25 residues pruned to eliminate duplicates Z: 14 19.660 2.111 1.039 0.499 0.923 0.462 CB 1.373 14 residues pruned to eliminate duplicates Z: 11 22.332 2.205 0.945 0.579 0.900 0.800 CB 1.696 11 residues pruned to eliminate duplicates Z: 13 22.644 2.120 1.090 0.556 0.917 0.750 CB 1.523 13 residues pruned to eliminate duplicates Z: 19 19.918 2.121 0.606 0.517 0.889 0.667 CB 1.524 19 residues pruned to eliminate duplicates Z: 16 17.076 2.032 0.824 0.442 0.867 0.400 CB 1.457 16 residues pruned to eliminate duplicates Z: 16 16.822 1.996 0.694 0.452 0.933 0.600 CB 1.446 16 residues pruned to eliminate duplicates Z: 19 20.747 2.124 0.475 0.484 1.000 0.611 CB 1.586 19 residues pruned to eliminate duplicates Z: 24 17.003 2.098 0.326 0.387 0.913 0.478 CB 1.573 24 residues pruned to eliminate duplicates Z: 20 17.091 2.077 0.540 0.454 0.842 0.632 CB 1.527 20 residues pruned to eliminate duplicates Z: 37 21.944 2.124 0.433 0.429 0.861 0.556 CB 1.502 37 residues pruned to eliminate duplicates Z: 14 9.860 1.978 0.181 0.323 0.923 0.538 CB 1.541 14 residues pruned to eliminate duplicates Z: 7 7.041 2.030 0.019 0.343 1.000 0.333 CB 1.648 7 residues pruned to eliminate duplicates Z: 13 10.761 2.042 0.225 0.348 0.917 0.583 CB 1.597 13 residues pruned to eliminate duplicates Z: 27 19.820 2.016 0.527 0.462 0.923 0.538 CB 1.422 27 residues pruned to eliminate duplicates Z: 39 21.843 2.063 0.453 0.447 0.895 0.579 CB 1.395 39 residues pruned to eliminate duplicates Z: 39 23.284 2.053 0.533 0.433 0.895 0.579 CB 1.437 39 residues pruned to eliminate duplicates Z: 29 18.052 2.002 0.423 0.458 0.964 0.536 CB 1.297 29 residues pruned to eliminate duplicates Z: 19 8.268 1.929 0.186 0.307 0.778 0.556 CB 1.357 19 residues pruned to eliminate duplicates Z: 19 15.977 2.114 0.446 0.442 0.944 0.611 CB 1.386 19 residues pruned to eliminate duplicates Z: 20 14.871 2.043 0.372 0.503 0.947 0.737 CB 1.281 20 residues pruned to eliminate duplicates Z: 21 13.526 1.989 0.421 0.458 0.850 0.650 CB 1.314 21 residues pruned to eliminate duplicates Z: 20 15.872 2.052 0.504 0.479 0.895 0.526 CB 1.347 20 residues pruned to eliminate duplicates Z: 38 22.113 2.085 0.503 0.459 0.892 0.622 CB 1.357 38 residues pruned to eliminate duplicates Z: 15 13.112 2.113 0.500 0.445 0.857 0.571 CB 1.364 15 residues pruned to eliminate duplicates Z: 26 13.192 1.979 0.343 0.446 0.840 0.640 CB 1.249 26 residues pruned to eliminate duplicates Z: 37 24.031 2.129 0.561 0.442 0.861 0.583 CB 1.487 37 residues pruned to eliminate duplicates Z: 24 17.028 1.986 0.517 0.414 0.957 0.478 CB 1.349 20 residues pruned to eliminate duplicates Z: 7 4.486 1.874 -0.016 0.354 1.000 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 21 13.830 1.996 0.396 0.507 0.950 0.550 CB 1.161 21 residues pruned to eliminate duplicates Z: 39 24.379 2.073 0.564 0.442 0.921 0.605 CB 1.406 39 residues pruned to eliminate duplicates Z: 20 17.829 2.138 0.552 0.437 0.947 0.684 CB 1.388 20 residues pruned to eliminate duplicates Z: 39 23.972 2.086 0.507 0.442 0.947 0.526 CB 1.386 39 residues pruned to eliminate duplicates Z: 22 15.465 1.975 0.478 0.501 0.952 0.571 CB 1.213 22 residues pruned to eliminate duplicates 227 residues left after pruning, divided into chains as follows: A: 6 B: 13 C: 208 CC for partial structure against native data = 34.92 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.459, Connect. = 0.766 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.815 for dens.mod. cycle 3 = 0.300, Contrast = 0.634, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.643, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.644, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.646, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.821 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.20 - 3.30 - 2.87 - 2.60 - 2.41 - 2.27 - 2.15 - 2.06 - 1.97 - 1.90 0.711 0.725 0.667 0.660 0.655 0.621 0.635 0.637 0.600 0.558 0.860 0.883 0.822 0.820 0.816 0.781 0.792 0.804 0.735 0.690 N 2567 2605 2594 2602 2595 2474 2681 2428 2883 2242 Estimated mean FOM = 0.648 Pseudo-free CC = 67.43 % Best trace (cycle 3 with CC 39.66%) was saved as ./2p4o-1.9-parrot-noncs/2p4o-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.1 - Setup, data input and phasing 5.9 - FFTs and peak-searches 17.4 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 597.4 - Tripeptide search 6265.2 - Chain tracing 0.0 - NCS analysis 17.0 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:15:01 Total time: 6904.61 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 115.64 Used memory is bytes: 18422888