null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:51:28 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: ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.ins Phases from ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.phi Native data from ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.hkl Listing output to ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.lst Phases output to ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.phs Poly-Ala trace output to ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 15017 Reflections read from file ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.phi 15017 Reflections read from file ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.hkl 15017 Unique data, highest resolution = 1.920 Angstroms Anisotropic scaling: intensities multiplied by 0.000675h^2 -0.000058k^2 -0.000164l^2 +0.000000kl +0.000000hl +0.000000hk 674 Reflections with d > 2.120 and 0 in range 2.120 > d > 1.920 added Density sharpening factor set to 0.87 Fourier grid = 128 x 128 x 27 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|> = 0.767 = 0.300, Contrast = 0.203, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.231, Connect. = 0.634 for dens.mod. cycle 2 = 0.300, Contrast = 0.279, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.302, Connect. = 0.683 for dens.mod. cycle 4 = 0.300, Contrast = 0.323, Connect. = 0.695 for dens.mod. cycle 5 = 0.300, Contrast = 0.340, Connect. = 0.703 for dens.mod. cycle 6 = 0.300, Contrast = 0.354, Connect. = 0.710 for dens.mod. cycle 7 = 0.300, Contrast = 0.364, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.373, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.378, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1534 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 264 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 11.902 1.765 0.775 0.408 0.875 0.562 CB 1.196 B: 6 9.824 1.779 0.554 0.806 1.000 1.000 CB 1.217 4 residues pruned to eliminate duplicates C: 11 14.176 1.695 0.711 0.888 1.000 0.800 CA 1.114 D: 16 8.813 1.609 0.781 0.449 0.933 0.600 CA 0.897 E: 16 8.684 1.806 0.353 0.429 0.867 0.333 CB 1.140 16 residues pruned to eliminate duplicates F: 15 11.235 1.723 0.356 0.848 0.929 0.714 CA 1.027 G: 6 8.321 1.772 0.558 0.650 1.000 0.600 CA 1.172 H: 10 7.259 1.770 0.409 0.873 0.889 0.556 CB 0.795 7 residues pruned to eliminate duplicates I: 6 7.262 1.702 0.464 0.852 1.000 1.000 N 0.964 J: 11 10.527 1.631 0.456 0.852 1.000 0.500 CA 1.037 11 residues pruned to eliminate duplicates K: 7 10.853 1.602 0.974 0.807 1.000 0.500 CB 1.072 L: 7 6.444 1.619 0.497 0.518 1.000 0.833 CA 1.067 M: 19 5.767 1.614 0.416 0.401 0.833 0.333 CB 0.792 19 residues pruned to eliminate duplicates N: 13 10.334 1.671 0.917 0.907 0.833 0.583 CB 0.794 13 residues pruned to eliminate duplicates O: 9 4.900 1.625 0.339 0.479 0.875 0.375 CB 0.930 P: 8 11.391 1.742 0.975 0.673 1.000 0.714 CB 1.067 9 residues pruned to eliminate duplicates Q: 6 3.770 1.635 0.006 0.674 1.000 1.000 CB 0.874 R: 10 10.891 1.640 0.787 0.875 0.889 0.667 CB 1.014 7 residues pruned to eliminate duplicates S: 16 11.392 1.726 0.705 0.794 0.800 0.467 CA 0.966 15 residues pruned to eliminate duplicates T: 8 9.512 1.815 0.468 0.893 1.000 0.857 CB 0.969 8 residues pruned to eliminate duplicates U: 10 5.135 1.376 0.551 0.618 0.778 0.556 CB 0.923 8 residues pruned to eliminate duplicates V: 11 9.796 1.638 0.932 0.836 0.900 0.500 CB 0.814 10 residues pruned to eliminate duplicates W: 7 7.622 1.660 1.268 0.839 0.833 0.667 CB 0.741 7 residues pruned to eliminate duplicates X: 9 5.446 1.585 0.249 0.575 0.875 0.625 CB 1.034 7 residues pruned to eliminate duplicates 6 1.812 1.475 0.418 0.486 1.000 0.800 CB 0.393 ? Y: 11 11.257 1.809 0.298 0.897 1.000 0.700 CB 1.085 11 residues pruned to eliminate duplicates Z: 17 14.759 1.660 0.713 0.883 1.000 0.500 CA 0.938 11 residues pruned to eliminate duplicates Z: 15 6.418 1.588 0.290 0.564 1.000 0.643 CB 0.787 15 residues pruned to eliminate duplicates Z: 14 9.131 1.614 0.415 0.868 1.000 0.615 CB 0.811 13 residues pruned to eliminate duplicates Z: 18 14.317 1.707 0.444 0.920 1.000 0.647 CB 0.993 19 residues pruned to eliminate duplicates Z: 12 7.580 1.613 0.797 0.414 0.818 0.636 CB 1.055 12 residues pruned to eliminate duplicates Z: 17 14.678 1.711 0.639 0.887 0.938 0.750 CA 1.006 18 residues pruned to eliminate duplicates Z: 8 8.020 1.608 0.775 0.701 0.857 0.857 CB 1.032 7 residues pruned to eliminate duplicates Z: 11 4.481 1.619 0.472 0.331 0.800 0.500 CB 0.895 6 residues pruned to eliminate duplicates Z: 9 10.478 1.626 0.418 0.881 1.000 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 17 21.023 1.751 0.916 0.910 1.000 0.562 CA 1.110 17 residues pruned to eliminate duplicates Z: 11 7.459 1.603 0.571 0.877 0.900 0.400 CB 0.756 11 residues pruned to eliminate duplicates Z: 7 5.694 1.759 -0.038 0.854 1.000 0.833 CB 1.014 6 residues pruned to eliminate duplicates Z: 14 11.018 1.619 0.464 0.942 1.000 0.846 CB 0.895 14 residues pruned to eliminate duplicates Z: 9 2.779 1.582 0.516 0.411 0.625 0.375 CB 0.720 Z: 6 2.813 1.343 0.140 0.520 0.800 0.600 C 1.007 Z: 6 4.167 1.559 0.067 0.528 1.000 0.600 CB 1.090 Z: 8 6.501 1.573 0.798 0.475 0.714 0.429 CB 1.247 Z: 7 8.969 1.612 0.683 0.552 1.000 0.833 CA 1.283 Z: 6 2.338 1.387 0.454 0.356 0.600 0.400 CA 1.010 Z: 16 7.803 1.738 0.204 0.435 0.867 0.733 CB 1.189 16 residues pruned to eliminate duplicates Z: 7 4.561 1.513 0.459 0.542 0.833 0.833 N 0.971 7 residues pruned to eliminate duplicates Z: 14 7.310 1.540 0.417 0.778 0.846 0.615 CB 0.859 4 residues pruned to eliminate duplicates Z: 10 3.234 1.284 0.249 0.355 1.000 0.556 CB 0.785 5 residues pruned to eliminate duplicates Z: 12 6.659 1.556 0.360 0.797 0.909 0.727 CB 0.805 12 residues pruned to eliminate duplicates Z: 15 12.457 1.704 0.616 0.918 0.929 0.500 CA 0.918 15 residues pruned to eliminate duplicates Z: 9 7.737 1.503 0.578 0.645 0.875 0.875 CB 1.151 9 residues pruned to eliminate duplicates Z: 10 5.361 1.671 0.339 0.387 0.778 0.444 CB 1.158 7 residues pruned to eliminate duplicates Z: 15 6.684 1.607 0.427 0.354 0.786 0.429 CB 1.160 15 residues pruned to eliminate duplicates Z: 6 5.064 1.773 0.235 0.676 1.000 0.600 CB 0.879 6 residues pruned to eliminate duplicates Z: 12 6.877 1.810 0.314 0.386 0.818 0.455 CB 1.202 12 residues pruned to eliminate duplicates Z: 9 4.292 1.450 0.464 0.473 0.875 0.500 CB 0.839 9 residues pruned to eliminate duplicates Z: 20 10.876 1.718 0.450 0.509 0.842 0.368 CB 1.179 10 residues pruned to eliminate duplicates 6 1.403 1.470 0.253 0.100 0.600 0.200 CB 0.946 ? Z: 6 2.048 1.430 0.144 0.207 0.800 0.400 CA 0.990 Z: 16 10.942 1.654 0.111 0.932 1.000 0.733 CA 1.074 16 residues pruned to eliminate duplicates Z: 15 4.707 1.483 0.267 0.242 0.857 0.357 CB 1.052 5 residues pruned to eliminate duplicates Z: 6 4.504 1.623 1.144 0.733 0.800 0.600 CB 0.587 6 residues pruned to eliminate duplicates Z: 9 15.735 1.602 0.919 0.876 1.000 0.875 CB 1.315 16 residues pruned to eliminate duplicates Z: 6 3.081 1.154 0.134 0.819 1.000 0.800 CB 0.798 Z: 16 8.388 1.775 0.520 0.380 0.800 0.467 CB 1.141 16 residues pruned to eliminate duplicates Z: 6 2.540 1.329 0.090 0.290 1.000 0.600 CA 0.993 Z: 8 5.365 1.489 0.464 0.472 1.000 0.429 CA 0.957 21 residues pruned to eliminate duplicates Z: 6 4.594 1.442 0.387 0.630 0.800 0.600 CB 1.136 Z: 6 3.808 1.402 0.103 0.817 1.000 0.800 CB 0.836 Z: 6 3.085 1.580 0.287 0.723 1.000 0.800 CB 0.555 6 residues pruned to eliminate duplicates Z: 7 4.548 1.378 0.667 0.692 0.833 0.667 CB 0.813 6 residues pruned to eliminate duplicates Z: 7 2.798 1.244 0.302 0.518 1.000 0.667 N 0.693 6 1.880 1.264 0.547 0.286 0.600 0.400 CA 0.911 ? Z: 9 4.806 1.490 0.249 0.458 1.000 0.500 CA 0.953 Z: 10 4.974 1.515 0.020 0.512 1.000 0.889 CA 1.060 10 residues pruned to eliminate duplicates Z: 6 2.828 1.307 0.030 0.670 0.800 0.800 CA 1.004 6 1.986 1.140 0.106 0.573 1.000 0.800 CB 0.656 ? Z: 10 8.632 1.490 0.904 0.650 1.000 0.778 CB 0.882 7 residues pruned to eliminate duplicates Z: 9 3.510 1.288 0.271 0.533 1.000 0.625 CB 0.734 Z: 8 6.648 1.441 0.659 0.566 1.000 0.714 CB 0.986 Z: 8 9.724 1.650 0.711 0.673 0.857 0.714 CA 1.294 8 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 15 B: 8 C: 25 D: 28 E: 10 F: 7 G: 27 CC for partial structure against native data = 22.28 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.294, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.346, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.396, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.400, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.406, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.409, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.414, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.417, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.420, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.421, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1498 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 269 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.407 1.777 0.635 0.478 0.714 0.429 N 1.381 B: 25 16.026 1.966 0.508 0.594 0.792 0.583 CB 1.274 C: 7 8.273 1.905 0.716 0.550 0.667 0.500 CB 1.476 D: 18 32.777 2.081 0.891 0.946 1.000 0.529 CA 1.397 E: 14 12.986 2.033 0.382 0.456 0.846 0.615 CB 1.584 16 residues pruned to eliminate duplicates F: 11 13.781 2.003 0.605 0.636 1.000 0.700 CB 1.192 8 residues pruned to eliminate duplicates G: 18 32.219 2.077 1.033 0.938 0.941 0.588 CA 1.368 18 residues pruned to eliminate duplicates H: 18 11.354 1.871 0.572 0.367 0.706 0.353 CA 1.529 18 residues pruned to eliminate duplicates I: 35 23.034 2.029 0.546 0.558 0.824 0.588 CA 1.446 7 residues pruned to eliminate duplicates J: 19 24.791 1.994 0.811 0.898 0.833 0.722 CA 1.389 19 residues pruned to eliminate duplicates K: 13 17.194 2.127 0.501 0.483 0.917 0.583 CB 1.725 13 residues pruned to eliminate duplicates L: 16 24.242 2.146 0.516 0.935 1.000 0.667 CA 1.341 16 residues pruned to eliminate duplicates M: 17 27.910 2.141 0.742 0.924 1.000 0.625 CA 1.314 17 residues pruned to eliminate duplicates N: 19 26.674 2.013 0.885 0.852 0.889 0.500 CA 1.378 19 residues pruned to eliminate duplicates O: 19 24.823 1.927 0.759 0.888 1.000 0.722 CA 1.244 19 residues pruned to eliminate duplicates P: 20 21.836 1.982 0.456 0.856 1.000 0.737 CA 1.280 20 residues pruned to eliminate duplicates Q: 16 24.798 2.167 0.648 0.884 0.933 0.667 CA 1.388 16 residues pruned to eliminate duplicates R: 17 30.016 2.131 0.906 0.898 0.938 0.562 CA 1.410 18 residues pruned to eliminate duplicates S: 6 2.618 1.797 -0.050 0.540 1.000 0.600 CB 0.660 6 residues pruned to eliminate duplicates T: 19 24.560 1.960 0.717 0.916 1.000 0.611 CA 1.215 17 residues pruned to eliminate duplicates U: 17 20.184 2.072 0.635 0.901 0.875 0.750 CA 1.215 17 residues pruned to eliminate duplicates V: 16 28.420 2.149 0.764 0.949 1.000 0.667 CA 1.337 16 residues pruned to eliminate duplicates W: 19 18.883 1.929 0.340 0.909 1.000 0.889 CA 1.222 19 residues pruned to eliminate duplicates X: 19 23.591 2.033 0.689 0.873 0.944 0.611 CA 1.249 19 residues pruned to eliminate duplicates Y: 13 12.319 1.792 0.557 0.796 0.917 0.500 CA 1.073 11 residues pruned to eliminate duplicates Z: 17 29.360 2.137 0.768 0.929 0.938 0.625 CA 1.450 17 residues pruned to eliminate duplicates Z: 11 6.591 1.663 0.316 0.357 0.800 0.300 CB 1.390 8 residues pruned to eliminate duplicates Z: 16 24.066 2.130 0.606 0.906 1.000 0.800 CA 1.292 16 residues pruned to eliminate duplicates Z: 17 19.500 2.024 0.369 0.917 0.938 0.812 CA 1.324 17 residues pruned to eliminate duplicates Z: 14 9.782 1.513 0.690 0.815 0.923 0.769 CA 0.874 Z: 19 22.581 1.998 0.624 0.880 0.889 0.667 CA 1.337 19 residues pruned to eliminate duplicates 7 1.985 1.666 0.105 0.314 0.667 0.333 CB 0.811 ? Z: 16 23.801 2.113 0.729 0.868 0.933 0.667 CA 1.317 16 residues pruned to eliminate duplicates Z: 8 5.330 1.740 0.328 0.863 0.857 0.571 CA 0.746 8 residues pruned to eliminate duplicates Z: 18 24.974 2.060 0.549 0.906 0.941 0.765 CA 1.434 18 residues pruned to eliminate duplicates Z: 19 25.156 1.984 0.823 0.907 0.889 0.500 CB 1.310 19 residues pruned to eliminate duplicates Z: 15 16.718 1.894 0.796 0.824 0.857 0.714 CB 1.158 13 residues pruned to eliminate duplicates Z: 6 3.940 1.700 0.454 0.464 0.800 0.600 N 0.924 Z: 7 14.492 2.039 0.743 0.692 1.000 0.833 CA 1.397 4 residues pruned to eliminate duplicates Z: 6 4.457 1.808 0.092 0.547 1.000 0.800 CB 0.964 7 residues pruned to eliminate duplicates Z: 11 11.648 2.102 0.507 0.548 0.800 0.600 CB 1.386 10 residues pruned to eliminate duplicates Z: 21 9.324 1.826 0.550 0.320 0.850 0.450 CB 1.056 21 residues pruned to eliminate duplicates Z: 13 11.506 1.838 0.581 0.823 0.833 0.500 CB 1.036 13 residues pruned to eliminate duplicates Z: 14 25.263 2.249 0.528 0.928 1.000 1.000 CA 1.428 14 residues pruned to eliminate duplicates Z: 19 19.327 1.901 0.429 0.898 0.944 0.833 CA 1.270 19 residues pruned to eliminate duplicates Z: 19 30.552 1.988 0.908 0.897 1.000 0.556 CA 1.359 38 residues pruned to eliminate duplicates Z: 18 10.078 1.884 0.253 0.308 0.824 0.412 CB 1.555 14 residues pruned to eliminate duplicates Z: 10 10.263 2.017 0.395 0.523 0.889 0.667 CB 1.337 10 residues pruned to eliminate duplicates Z: 15 10.883 1.833 0.395 0.817 0.929 0.786 CB 0.930 15 residues pruned to eliminate duplicates Z: 7 9.508 1.846 0.384 0.890 1.000 1.000 CA 1.093 7 residues pruned to eliminate duplicates Z: 16 21.954 2.044 0.749 0.913 0.867 0.467 CA 1.295 16 residues pruned to eliminate duplicates Z: 8 2.433 1.423 0.417 0.259 0.857 0.429 CB 0.701 8 residues pruned to eliminate duplicates Z: 18 12.521 1.671 0.662 0.634 0.941 0.706 CB 1.024 Z: 8 4.466 1.852 0.250 0.407 0.857 0.714 CB 0.938 10 residues pruned to eliminate duplicates Z: 15 12.474 1.787 0.433 0.840 0.929 0.571 CB 1.046 16 residues pruned to eliminate duplicates Z: 9 15.509 1.985 1.143 0.581 0.875 0.625 CA 1.363 9 residues pruned to eliminate duplicates Z: 15 14.269 1.746 0.536 0.810 0.929 0.571 CB 1.170 15 residues pruned to eliminate duplicates Z: 8 11.025 1.885 0.543 0.707 1.000 0.571 N 1.187 Z: 16 8.478 1.945 0.228 0.357 0.800 0.467 CB 1.336 Z: 23 19.523 1.969 0.649 0.571 0.909 0.500 CB 1.316 23 residues pruned to eliminate duplicates Z: 9 10.572 1.765 0.547 0.902 1.000 0.750 CA 0.977 11 residues pruned to eliminate duplicates Z: 20 25.513 1.959 0.961 0.901 0.842 0.579 CB 1.292 20 residues pruned to eliminate duplicates Z: 7 5.391 1.470 0.232 0.733 1.000 1.000 CB 0.985 5 residues pruned to eliminate duplicates Z: 8 10.577 1.620 0.822 0.793 1.000 1.000 CB 1.047 Z: 17 30.579 2.039 1.118 0.887 0.875 0.562 CA 1.458 17 residues pruned to eliminate duplicates Z: 13 20.868 1.986 0.735 0.919 0.917 0.750 CB 1.344 13 residues pruned to eliminate duplicates Z: 16 21.679 2.094 0.699 0.925 0.800 0.600 CA 1.380 16 residues pruned to eliminate duplicates Z: 7 8.562 2.102 0.118 0.853 1.000 0.667 CA 1.099 7 residues pruned to eliminate duplicates Z: 15 29.045 2.066 1.128 0.887 0.929 0.429 CA 1.371 16 residues pruned to eliminate duplicates Z: 6 7.659 1.677 0.342 0.852 1.000 0.800 CA 1.125 8 residues pruned to eliminate duplicates Z: 8 6.875 1.630 0.058 0.878 1.000 1.000 CB 1.094 Z: 10 9.745 1.884 0.500 0.860 1.000 0.556 CB 0.846 10 residues pruned to eliminate duplicates Z: 7 8.513 1.814 0.454 0.851 0.833 0.500 CA 1.171 7 residues pruned to eliminate duplicates Z: 9 9.061 1.686 0.849 0.668 0.875 0.750 CA 1.006 9 residues pruned to eliminate duplicates Z: 9 9.910 1.802 0.657 0.734 1.000 0.875 CA 0.951 9 residues pruned to eliminate duplicates Z: 10 11.100 2.028 0.460 0.819 0.889 0.556 CA 1.066 10 residues pruned to eliminate duplicates Z: 8 5.387 1.425 0.280 0.781 1.000 1.000 CA 0.871 8 residues pruned to eliminate duplicates Z: 18 24.537 1.992 0.782 0.918 1.000 0.941 CA 1.183 18 residues pruned to eliminate duplicates Z: 7 5.296 1.519 -0.074 0.861 1.000 1.000 CB 1.129 Z: 8 8.537 1.572 0.834 0.664 0.857 0.714 CB 1.122 8 residues pruned to eliminate duplicates Z: 31 19.746 2.004 0.549 0.600 0.833 0.500 CB 1.266 21 residues pruned to eliminate duplicates Z: 17 31.284 2.130 0.957 0.926 0.875 0.312 CB 1.504 17 residues pruned to eliminate duplicates Z: 7 7.281 1.741 0.364 0.595 1.000 0.500 CB 1.143 Z: 9 11.421 1.620 0.625 0.840 1.000 0.750 CB 1.145 9 residues pruned to eliminate duplicates Z: 15 26.689 2.067 0.882 0.909 0.929 0.786 CA 1.401 15 residues pruned to eliminate duplicates Z: 17 9.645 1.876 0.250 0.429 0.875 0.625 CB 1.265 13 residues pruned to eliminate duplicates Z: 7 12.106 1.903 0.667 0.721 0.833 0.833 CB 1.532 8 residues pruned to eliminate duplicates Z: 8 3.054 1.677 0.299 0.211 0.714 0.571 CA 1.044 8 residues pruned to eliminate duplicates Z: 7 5.792 1.400 0.392 0.730 1.000 0.833 CB 0.986 7 residues pruned to eliminate duplicates Z: 6 2.954 1.516 0.336 0.295 0.800 0.400 CA 1.025 6 residues pruned to eliminate duplicates Z: 10 13.987 1.652 0.712 0.877 1.000 0.889 CB 1.197 10 residues pruned to eliminate duplicates Z: 6 7.286 1.619 0.395 0.751 1.000 1.000 CB 1.153 Z: 7 4.689 1.326 0.199 0.762 1.000 0.667 CB 0.955 Z: 7 10.202 1.877 0.564 0.733 0.833 0.833 CB 1.381 7 residues pruned to eliminate duplicates Z: 6 7.057 1.675 0.529 0.593 1.000 0.600 CB 1.128 Z: 21 21.763 2.016 0.570 0.834 0.950 0.800 CA 1.213 21 residues pruned to eliminate duplicates Z: 6 2.043 1.408 0.308 0.297 0.600 0.400 C 1.037 Z: 7 2.372 1.347 0.417 0.294 0.667 0.500 N 0.959 Z: 19 23.231 1.945 0.827 0.906 0.833 0.556 CA 1.315 19 residues pruned to eliminate duplicates Z: 8 5.303 1.636 0.627 0.689 1.000 0.857 CB 0.634 Z: 16 21.046 2.103 0.560 0.890 0.933 0.600 CA 1.277 16 residues pruned to eliminate duplicates Z: 12 9.227 1.881 0.566 0.360 0.818 0.455 CB 1.342 12 residues pruned to eliminate duplicates Z: 10 7.704 1.943 0.436 0.596 0.778 0.667 CB 1.079 11 residues pruned to eliminate duplicates Z: 12 5.012 1.486 0.346 0.364 0.727 0.455 CB 1.202 Z: 15 10.115 1.777 0.536 0.343 0.786 0.429 CA 1.494 15 residues pruned to eliminate duplicates Z: 11 13.984 1.964 0.802 0.640 0.900 0.700 CB 1.218 10 residues pruned to eliminate duplicates Z: 8 3.944 1.487 0.269 0.401 0.857 0.571 CB 1.023 Z: 7 4.775 1.554 0.625 0.438 0.667 0.667 CB 1.234 Z: 19 12.860 1.726 0.434 0.703 0.889 0.722 CB 1.145 19 residues pruned to eliminate duplicates Z: 8 7.508 1.712 0.287 0.738 1.000 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 11 12.628 1.736 0.756 0.931 1.000 0.800 CB 0.916 10 residues pruned to eliminate duplicates Z: 10 8.614 1.563 0.676 0.889 0.889 0.778 CB 0.887 10 residues pruned to eliminate duplicates Z: 6 2.376 1.730 0.204 0.300 0.600 0.400 CA 1.063 6 residues pruned to eliminate duplicates Z: 13 5.260 1.773 0.048 0.260 0.917 0.500 CB 1.173 12 residues pruned to eliminate duplicates Z: 17 11.849 1.938 0.417 0.364 0.875 0.562 CB 1.426 17 residues pruned to eliminate duplicates Z: 10 12.227 1.631 0.817 0.874 1.000 0.667 CB 1.001 10 residues pruned to eliminate duplicates Z: 18 27.696 2.055 0.874 0.864 0.882 0.294 CA 1.449 18 residues pruned to eliminate duplicates Z: 14 18.333 2.004 0.659 0.905 0.846 0.385 CB 1.287 14 residues pruned to eliminate duplicates Z: 7 4.017 1.463 0.521 0.466 1.000 0.500 CB 0.763 Z: 9 7.019 1.831 0.646 0.498 0.750 0.625 CB 1.100 8 residues pruned to eliminate duplicates Z: 6 3.083 1.596 0.479 0.627 0.800 0.400 N 0.648 5 residues pruned to eliminate duplicates Z: 8 3.467 1.509 0.000 0.301 1.000 0.286 CA 1.084 Z: 18 23.336 1.987 0.716 0.893 0.941 0.647 CA 1.266 18 residues pruned to eliminate duplicates Z: 19 27.703 2.013 0.813 0.851 0.944 0.389 CA 1.402 19 residues pruned to eliminate duplicates Z: 6 3.850 1.275 0.079 0.753 1.000 0.600 N 0.999 Z: 15 20.188 2.139 0.571 0.869 1.000 1.000 CA 1.172 15 residues pruned to eliminate duplicates Z: 18 28.165 1.995 1.075 0.925 0.882 0.412 CA 1.312 18 residues pruned to eliminate duplicates Z: 8 6.980 1.532 0.592 0.676 1.000 1.000 CB 0.920 15 residues pruned to eliminate duplicates Z: 8 13.766 1.935 0.858 0.633 0.857 0.714 CA 1.491 8 residues pruned to eliminate duplicates 6 0.618 1.342 0.041 0.512 1.000 0.400 CB 0.196 ? Z: 21 9.944 1.792 0.367 0.533 0.900 0.350 CA 0.977 13 residues pruned to eliminate duplicates 6 1.749 1.424 -0.055 0.420 0.800 0.400 CB 0.789 ? Z: 7 10.870 1.680 1.055 0.807 1.000 1.000 CB 0.984 8 residues pruned to eliminate duplicates Z: 25 20.483 1.948 0.541 0.593 0.917 0.583 CB 1.390 25 residues pruned to eliminate duplicates 8 1.534 1.553 -0.273 0.394 0.714 0.429 CB 0.804 ? Z: 9 10.457 1.892 1.043 0.534 0.750 0.375 CA 1.232 9 residues pruned to eliminate duplicates Z: 14 7.313 1.611 0.347 0.348 0.923 0.615 CB 1.194 12 residues pruned to eliminate duplicates Z: 6 3.303 1.724 0.030 0.430 1.000 0.600 CB 0.894 Z: 7 2.119 1.066 0.376 0.328 1.000 0.500 CB 0.712 Z: 15 9.014 1.584 0.486 0.506 0.929 0.500 CB 1.096 15 residues pruned to eliminate duplicates Z: 12 8.931 1.579 0.415 0.825 0.818 0.636 CA 1.112 12 residues pruned to eliminate duplicates Z: 6 4.741 1.584 0.756 0.701 0.800 0.800 CB 0.793 Z: 6 2.635 1.434 0.037 0.802 1.000 0.800 CB 0.609 Z: 7 2.609 1.431 0.315 0.371 0.833 0.333 CA 0.780 7 residues pruned to eliminate duplicates Z: 10 14.244 1.826 0.709 0.622 1.000 0.889 CA 1.356 10 residues pruned to eliminate duplicates Z: 14 20.778 2.158 0.553 0.933 1.000 0.923 CA 1.200 14 residues pruned to eliminate duplicates Z: 14 21.899 2.004 0.690 0.866 1.000 0.231 CB 1.313 14 residues pruned to eliminate duplicates 7 1.469 1.445 0.070 0.267 0.833 0.667 CB 0.607 ? Z: 15 5.308 1.601 0.371 0.257 0.643 0.500 CB 1.327 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.914 1.677 0.601 0.802 0.889 0.778 CA 0.957 10 residues pruned to eliminate duplicates Z: 13 8.410 1.647 0.312 0.736 0.917 0.583 CB 0.992 13 residues pruned to eliminate duplicates Z: 12 7.068 1.695 0.430 0.540 1.000 0.636 CA 0.845 12 residues pruned to eliminate duplicates Z: 21 15.211 1.694 0.588 0.573 1.000 0.500 CB 1.179 23 residues pruned to eliminate duplicates Z: 6 3.110 1.421 0.761 0.466 1.000 0.600 C 0.575 6 residues pruned to eliminate duplicates Z: 9 15.492 1.891 0.793 0.612 1.000 0.875 C 1.453 9 residues pruned to eliminate duplicates Z: 10 11.008 1.789 0.655 0.562 0.889 0.667 CA 1.314 10 residues pruned to eliminate duplicates Z: 9 3.976 1.664 0.196 0.350 0.625 0.375 CA 1.330 9 residues pruned to eliminate duplicates Z: 16 8.997 1.918 0.431 0.355 0.800 0.467 CB 1.238 16 residues pruned to eliminate duplicates Z: 17 7.721 1.927 0.233 0.382 0.750 0.375 CB 1.228 17 residues pruned to eliminate duplicates Z: 13 12.774 2.042 0.475 0.531 0.833 0.583 CB 1.425 13 residues pruned to eliminate duplicates Z: 16 9.044 1.885 0.356 0.353 0.867 0.400 CB 1.235 16 residues pruned to eliminate duplicates Z: 13 8.732 2.083 0.291 0.438 0.667 0.500 CB 1.499 13 residues pruned to eliminate duplicates Z: 15 14.150 2.077 0.364 0.459 0.857 0.571 CB 1.624 22 residues pruned to eliminate duplicates Z: 24 21.630 2.036 0.760 0.571 0.826 0.565 CB 1.422 10 residues pruned to eliminate duplicates Z: 7 5.165 1.523 0.544 0.445 0.833 0.667 C 1.139 Z: 6 5.198 1.851 0.351 0.375 0.800 0.600 CB 1.328 13 residues pruned to eliminate duplicates Z: 26 21.846 1.988 0.724 0.585 0.840 0.600 CB 1.399 23 residues pruned to eliminate duplicates Z: 16 18.320 1.915 0.720 0.724 0.867 0.600 CB 1.354 17 residues pruned to eliminate duplicates Z: 13 13.118 1.918 0.739 0.783 0.833 0.750 CB 1.062 13 residues pruned to eliminate duplicates Z: 23 9.542 1.758 0.481 0.473 0.818 0.455 CB 0.982 29 residues pruned to eliminate duplicates Z: 13 11.431 1.899 0.527 0.643 0.833 0.667 CB 1.195 13 residues pruned to eliminate duplicates Z: 24 16.093 1.860 0.747 0.432 0.870 0.565 CB 1.274 24 residues pruned to eliminate duplicates Z: 19 13.933 1.863 0.804 0.545 0.778 0.500 CA 1.202 19 residues pruned to eliminate duplicates Z: 15 11.784 1.959 0.818 0.558 0.714 0.500 CB 1.170 15 residues pruned to eliminate duplicates Z: 16 14.750 1.934 0.862 0.766 0.867 0.667 CB 0.964 16 residues pruned to eliminate duplicates Z: 26 22.209 1.994 0.713 0.550 0.920 0.440 CB 1.346 28 residues pruned to eliminate duplicates Z: 13 10.715 1.779 0.877 0.758 0.750 0.167 CB 0.982 10 residues pruned to eliminate duplicates Z: 9 16.042 2.044 0.887 0.807 0.750 0.250 CA 1.500 9 residues pruned to eliminate duplicates Z: 21 15.509 1.811 0.836 0.609 0.800 0.350 CB 1.176 21 residues pruned to eliminate duplicates Z: 22 14.508 1.853 0.885 0.555 0.762 0.333 CB 1.127 20 residues pruned to eliminate duplicates Z: 15 16.014 1.855 0.944 0.855 0.786 0.429 CB 1.115 15 residues pruned to eliminate duplicates Z: 26 21.962 2.016 0.582 0.589 0.840 0.680 CB 1.506 26 residues pruned to eliminate duplicates Z: 22 16.622 1.963 0.629 0.550 0.762 0.381 CA 1.419 24 residues pruned to eliminate duplicates Z: 6 3.637 1.662 0.394 0.368 0.800 0.200 CB 1.012 6 residues pruned to eliminate duplicates Z: 7 2.141 1.887 -0.003 0.236 0.667 0.167 CB 0.947 Z: 19 22.466 2.058 0.607 0.808 0.944 0.722 CA 1.297 19 residues pruned to eliminate duplicates Z: 29 20.621 1.989 0.404 0.582 0.964 0.679 CA 1.338 37 residues pruned to eliminate duplicates Z: 14 19.629 1.927 0.675 0.821 0.923 0.692 CB 1.384 14 residues pruned to eliminate duplicates Z: 37 25.193 1.988 0.653 0.591 0.861 0.583 CA 1.360 37 residues pruned to eliminate duplicates Z: 18 31.039 2.101 0.839 0.813 1.000 0.706 CA 1.484 18 residues pruned to eliminate duplicates Z: 21 22.770 1.979 0.706 0.774 0.900 0.550 CA 1.315 21 residues pruned to eliminate duplicates Z: 19 25.363 2.042 0.809 0.790 0.944 0.500 CA 1.328 19 residues pruned to eliminate duplicates Z: 37 24.567 1.982 0.635 0.587 0.833 0.500 CB 1.395 37 residues pruned to eliminate duplicates Z: 19 30.064 2.023 1.004 0.833 0.944 0.500 CA 1.389 19 residues pruned to eliminate duplicates Z: 37 26.114 2.005 0.633 0.579 0.861 0.556 CB 1.432 37 residues pruned to eliminate duplicates Z: 18 29.561 2.075 0.984 0.828 0.941 0.647 CA 1.393 18 residues pruned to eliminate duplicates Z: 20 25.363 1.990 0.980 0.721 0.895 0.474 CB 1.352 20 residues pruned to eliminate duplicates Z: 19 28.931 2.047 0.996 0.769 0.944 0.556 CA 1.393 19 residues pruned to eliminate duplicates Z: 19 29.713 2.034 1.010 0.800 0.889 0.556 CB 1.482 19 residues pruned to eliminate duplicates Z: 20 27.366 2.040 0.918 0.773 0.895 0.579 CB 1.408 20 residues pruned to eliminate duplicates Z: 18 29.187 2.093 0.959 0.869 0.941 0.588 CA 1.340 18 residues pruned to eliminate duplicates Z: 19 30.802 2.058 1.020 0.830 0.944 0.389 CA 1.390 19 residues pruned to eliminate duplicates Z: 7 6.673 2.030 0.319 0.468 0.833 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 10 7.622 2.031 0.141 0.474 0.889 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 6 6.425 2.078 0.385 0.509 0.800 0.600 CB 1.237 6 residues pruned to eliminate duplicates Z: 8 8.642 1.767 0.321 0.649 1.000 0.571 CB 1.217 8 residues pruned to eliminate duplicates Z: 7 6.928 1.592 0.305 0.875 1.000 1.000 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 6.597 1.550 0.517 0.730 1.000 0.600 N 1.020 6 residues pruned to eliminate duplicates Z: 8 7.889 1.452 0.572 0.794 1.000 0.714 N 1.010 8 residues pruned to eliminate duplicates Z: 8 6.911 1.505 0.592 0.628 1.000 0.571 CB 0.966 8 residues pruned to eliminate duplicates Z: 8 3.161 1.637 0.053 0.412 0.857 0.429 CB 0.886 8 residues pruned to eliminate duplicates Z: 8 4.394 1.740 0.203 0.332 1.000 0.286 CA 0.954 14 residues pruned to eliminate duplicates Z: 14 10.746 1.604 0.494 0.709 1.000 0.692 CA 1.029 14 residues pruned to eliminate duplicates Z: 11 4.156 1.603 0.207 0.331 0.900 0.300 CA 0.909 11 residues pruned to eliminate duplicates Z: 9 2.845 1.515 0.095 0.295 0.875 0.250 CB 0.871 9 residues pruned to eliminate duplicates Z: 7 2.882 1.598 0.162 0.387 1.000 0.500 CA 0.715 7 residues pruned to eliminate duplicates Z: 23 19.144 2.051 0.593 0.639 0.864 0.682 CA 1.270 23 residues pruned to eliminate duplicates Z: 35 15.909 1.784 0.600 0.517 0.912 0.618 CA 1.031 35 residues pruned to eliminate duplicates Z: 28 18.207 1.926 0.580 0.559 0.889 0.556 CA 1.222 28 residues pruned to eliminate duplicates Z: 18 23.265 2.059 0.636 0.873 1.000 0.706 CA 1.220 18 residues pruned to eliminate duplicates Z: 31 22.093 1.889 0.705 0.702 0.967 0.700 CA 1.078 31 residues pruned to eliminate duplicates Z: 30 20.026 1.900 0.595 0.600 0.966 0.690 CA 1.155 30 residues pruned to eliminate duplicates Z: 23 26.242 1.985 0.811 0.793 1.000 0.545 CA 1.204 23 residues pruned to eliminate duplicates Z: 16 22.301 2.163 0.570 0.782 0.933 0.533 CA 1.417 16 residues pruned to eliminate duplicates Z: 19 25.699 2.152 0.817 0.754 0.944 0.556 CA 1.307 19 residues pruned to eliminate duplicates Z: 25 21.678 1.987 0.754 0.625 1.000 0.333 CA 1.128 25 residues pruned to eliminate duplicates Z: 26 17.982 1.987 0.690 0.587 0.920 0.400 CA 1.071 26 residues pruned to eliminate duplicates Z: 25 24.996 2.019 0.790 0.693 0.958 0.458 CA 1.235 25 residues pruned to eliminate duplicates Z: 29 27.395 1.944 0.758 0.674 1.000 0.571 CA 1.291 29 residues pruned to eliminate duplicates Z: 19 25.683 1.997 0.812 0.930 0.889 0.500 CA 1.316 19 residues pruned to eliminate duplicates Z: 23 24.702 1.956 0.786 0.770 1.000 0.409 CA 1.187 23 residues pruned to eliminate duplicates Z: 27 27.381 1.969 0.947 0.732 0.923 0.654 CA 1.232 27 residues pruned to eliminate duplicates Z: 29 20.054 1.899 0.854 0.595 0.786 0.286 CA 1.251 29 residues pruned to eliminate duplicates Z: 24 24.180 1.982 0.767 0.707 0.913 0.435 CA 1.306 24 residues pruned to eliminate duplicates 144 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 15 D: 25 E: 39 F: 12 G: 9 H: 28 CC for partial structure against native data = 29.46 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.303, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.350, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.406, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.408, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.413, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.416, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.420, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.422, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.424, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.425, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1475 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.896 2.027 0.372 0.542 0.900 0.700 CB 1.442 B: 19 24.838 2.072 0.471 0.938 1.000 0.611 CA 1.336 C: 18 24.034 2.129 0.497 0.912 1.000 0.824 CA 1.295 18 residues pruned to eliminate duplicates D: 18 33.081 2.171 0.903 0.921 0.882 0.471 CA 1.548 18 residues pruned to eliminate duplicates E: 18 26.829 2.137 0.567 0.916 1.000 0.882 CA 1.371 18 residues pruned to eliminate duplicates F: 19 10.023 2.096 0.297 0.347 0.722 0.389 CB 1.422 G: 17 31.901 2.154 0.861 0.917 0.938 0.438 CA 1.498 17 residues pruned to eliminate duplicates H: 17 22.133 2.009 0.537 0.861 0.938 0.625 CA 1.404 I: 11 13.640 2.032 0.454 0.712 0.900 0.900 CB 1.339 11 residues pruned to eliminate duplicates J: 35 29.338 2.051 0.676 0.585 0.912 0.588 CA 1.480 36 residues pruned to eliminate duplicates K: 18 28.303 2.051 0.749 0.894 0.941 0.647 CA 1.458 18 residues pruned to eliminate duplicates L: 33 18.604 1.842 0.554 0.545 0.812 0.500 CB 1.353 M: 20 21.098 1.907 0.673 0.550 1.000 0.737 CA 1.445 N: 20 34.137 1.989 1.082 0.859 0.947 0.632 CA 1.469 20 residues pruned to eliminate duplicates O: 12 15.366 2.181 0.093 0.901 0.909 0.455 CA 1.525 12 residues pruned to eliminate duplicates P: 18 22.181 2.035 0.672 0.893 0.882 0.647 CA 1.287 18 residues pruned to eliminate duplicates Q: 17 29.601 2.020 0.781 0.889 1.000 0.500 CA 1.481 17 residues pruned to eliminate duplicates R: 12 15.754 1.842 0.775 0.838 0.909 0.636 CB 1.194 12 residues pruned to eliminate duplicates S: 11 9.126 2.089 0.242 0.524 0.700 0.500 CB 1.552 11 residues pruned to eliminate duplicates T: 16 25.676 2.079 0.575 0.910 1.000 0.800 CA 1.436 16 residues pruned to eliminate duplicates U: 10 9.233 1.662 1.003 0.761 0.889 0.333 CB 0.825 10 residues pruned to eliminate duplicates V: 19 26.718 2.116 0.632 0.930 0.944 0.667 CA 1.350 19 residues pruned to eliminate duplicates W: 14 8.535 1.853 0.511 0.424 0.769 0.615 CB 1.189 14 residues pruned to eliminate duplicates X: 19 27.660 2.084 0.570 0.935 0.944 0.556 CB 1.471 19 residues pruned to eliminate duplicates Y: 28 20.384 1.885 0.578 0.619 0.889 0.444 CA 1.325 11 residues pruned to eliminate duplicates Z: 20 32.605 1.958 0.993 0.830 1.000 0.421 CB 1.441 20 residues pruned to eliminate duplicates Z: 20 21.673 1.826 0.672 0.912 1.000 0.842 CA 1.153 19 residues pruned to eliminate duplicates Z: 18 27.348 2.111 0.569 0.931 1.000 0.529 CA 1.399 18 residues pruned to eliminate duplicates Z: 10 9.585 1.593 0.613 0.776 0.889 0.667 CB 1.096 10 residues pruned to eliminate duplicates Z: 13 14.194 1.788 0.514 0.916 1.000 0.667 CA 1.069 Z: 13 8.582 1.755 0.509 0.472 0.917 0.500 CB 1.050 13 residues pruned to eliminate duplicates Z: 19 27.767 2.021 0.736 0.880 0.944 0.778 CA 1.431 19 residues pruned to eliminate duplicates Z: 7 5.919 1.805 0.348 0.499 0.667 0.500 O 1.491 6 residues pruned to eliminate duplicates Z: 6 6.488 1.673 0.507 0.830 0.800 0.800 CB 1.081 Z: 19 29.881 2.093 0.837 0.929 0.889 0.611 CA 1.442 19 residues pruned to eliminate duplicates Z: 13 21.657 1.973 0.888 0.922 1.000 0.583 CB 1.180 23 residues pruned to eliminate duplicates Z: 10 10.426 1.727 1.005 0.609 0.778 0.778 CA 1.164 Z: 14 12.542 1.876 0.366 0.887 0.923 0.769 CB 1.060 14 residues pruned to eliminate duplicates Z: 14 12.230 2.092 0.262 0.491 0.923 0.615 CB 1.403 14 residues pruned to eliminate duplicates Z: 11 11.368 2.058 0.459 0.471 0.900 0.600 CB 1.370 11 residues pruned to eliminate duplicates Z: 24 18.342 1.998 0.544 0.580 0.870 0.478 CB 1.320 11 residues pruned to eliminate duplicates Z: 12 9.790 1.784 0.303 0.876 1.000 0.455 CB 0.923 12 residues pruned to eliminate duplicates Z: 12 19.954 1.968 0.915 0.886 1.000 0.545 CB 1.152 12 residues pruned to eliminate duplicates Z: 11 10.782 1.692 0.457 0.793 1.000 0.700 CB 1.070 Z: 6 6.074 1.641 0.694 0.398 1.000 0.800 C 1.088 Z: 11 6.717 1.595 0.616 0.375 0.800 0.500 CA 1.177 11 residues pruned to eliminate duplicates Z: 13 9.992 1.860 0.362 0.446 0.917 0.417 CB 1.314 11 residues pruned to eliminate duplicates Z: 14 16.798 1.864 0.620 0.898 1.000 0.538 CB 1.104 14 residues pruned to eliminate duplicates Z: 12 18.530 1.974 0.661 0.908 1.000 0.455 CB 1.210 12 residues pruned to eliminate duplicates Z: 13 8.284 1.834 -0.064 0.908 1.000 0.833 CB 0.989 13 residues pruned to eliminate duplicates Z: 16 10.285 1.828 0.265 0.772 0.933 0.800 CB 0.968 16 residues pruned to eliminate duplicates Z: 17 33.304 2.060 1.082 0.922 0.938 0.812 CA 1.457 17 residues pruned to eliminate duplicates Z: 18 27.646 2.049 0.749 0.891 1.000 0.882 CA 1.345 18 residues pruned to eliminate duplicates Z: 22 14.005 1.678 0.679 0.528 0.810 0.571 CB 1.303 22 residues pruned to eliminate duplicates Z: 13 10.548 1.669 0.894 0.745 0.750 0.417 CB 1.032 13 residues pruned to eliminate duplicates Z: 9 12.730 1.776 0.876 0.728 1.000 0.875 CB 1.101 11 residues pruned to eliminate duplicates Z: 13 23.588 1.979 1.100 0.922 0.917 0.750 CA 1.257 12 residues pruned to eliminate duplicates Z: 12 4.427 1.503 0.356 0.360 0.818 0.636 CB 0.930 Z: 6 6.192 1.676 0.542 0.695 1.000 0.600 CB 0.897 Z: 8 11.855 1.961 0.228 0.839 1.000 0.571 CB 1.389 9 residues pruned to eliminate duplicates Z: 14 8.069 2.075 0.289 0.380 0.692 0.385 CB 1.373 14 residues pruned to eliminate duplicates Z: 6 4.537 1.654 0.349 0.737 0.600 0.400 CB 1.226 5 residues pruned to eliminate duplicates Z: 14 11.640 2.051 0.276 0.420 0.846 0.615 CB 1.584 14 residues pruned to eliminate duplicates Z: 6 2.727 1.543 0.164 0.428 0.800 0.400 CB 0.915 Z: 19 23.856 1.928 0.885 0.879 1.000 0.667 CA 1.122 19 residues pruned to eliminate duplicates Z: 17 6.183 1.625 0.198 0.472 0.750 0.312 CB 1.090 17 residues pruned to eliminate duplicates Z: 11 23.237 1.951 1.102 0.883 1.000 0.500 CB 1.295 11 residues pruned to eliminate duplicates Z: 24 10.275 1.895 0.230 0.332 0.870 0.435 CB 1.270 38 residues pruned to eliminate duplicates Z: 12 17.778 1.800 0.578 0.905 1.000 0.727 CB 1.343 20 residues pruned to eliminate duplicates Z: 10 9.610 1.706 0.761 0.455 0.889 0.667 C 1.256 3 residues pruned to eliminate duplicates Z: 16 33.380 2.093 0.948 0.928 0.933 0.533 CB 1.586 16 residues pruned to eliminate duplicates Z: 10 9.129 1.759 0.385 0.797 0.889 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 16 30.248 2.135 0.973 0.897 0.933 0.467 CA 1.423 16 residues pruned to eliminate duplicates Z: 18 20.389 1.821 0.912 0.827 1.000 0.471 CB 1.070 18 residues pruned to eliminate duplicates Z: 9 12.386 1.752 0.758 0.693 1.000 0.875 CB 1.192 9 residues pruned to eliminate duplicates Z: 20 23.575 1.867 0.716 0.870 0.947 0.526 CA 1.300 20 residues pruned to eliminate duplicates Z: 11 9.460 1.671 0.268 0.892 1.000 0.500 CB 1.015 11 residues pruned to eliminate duplicates Z: 17 20.960 1.914 0.729 0.868 0.938 0.562 CB 1.235 17 residues pruned to eliminate duplicates Z: 19 29.857 1.944 1.079 0.863 0.889 0.611 CA 1.438 19 residues pruned to eliminate duplicates Z: 10 7.728 1.626 0.537 0.497 1.000 0.778 CB 1.034 10 residues pruned to eliminate duplicates Z: 10 4.738 1.702 0.101 0.365 0.889 0.444 CB 1.097 Z: 13 11.196 1.852 0.663 0.427 0.750 0.500 CB 1.509 19 residues pruned to eliminate duplicates Z: 19 24.832 2.032 0.543 0.939 1.000 0.889 CA 1.298 19 residues pruned to eliminate duplicates Z: 11 13.858 1.740 1.022 0.627 0.900 0.700 CA 1.228 11 residues pruned to eliminate duplicates Z: 13 10.803 1.776 0.210 0.904 1.000 0.917 CB 1.033 12 residues pruned to eliminate duplicates Z: 12 12.268 1.989 0.472 0.600 0.909 0.455 CB 1.263 10 residues pruned to eliminate duplicates Z: 6 4.878 1.436 -0.080 0.843 1.000 1.000 O 1.230 Z: 13 11.458 2.029 0.333 0.486 0.917 0.667 CB 1.353 13 residues pruned to eliminate duplicates Z: 12 16.706 1.939 0.494 0.901 1.000 0.636 CB 1.241 12 residues pruned to eliminate duplicates Z: 12 16.542 1.726 0.732 0.833 1.000 0.545 CB 1.251 12 residues pruned to eliminate duplicates Z: 7 6.232 1.694 0.130 0.472 1.000 0.500 CB 1.368 Z: 12 9.545 1.705 0.512 0.821 1.000 0.727 CB 0.845 11 residues pruned to eliminate duplicates Z: 18 37.079 2.062 1.036 0.887 1.000 0.412 CB 1.545 19 residues pruned to eliminate duplicates Z: 11 10.893 1.958 0.525 0.516 0.900 0.500 CB 1.261 12 residues pruned to eliminate duplicates Z: 12 9.189 1.922 0.434 0.490 0.909 0.727 CB 1.117 10 residues pruned to eliminate duplicates Z: 23 14.911 1.801 0.598 0.518 0.909 0.591 CB 1.194 24 residues pruned to eliminate duplicates Z: 18 15.289 1.873 0.308 0.876 0.824 0.706 CA 1.335 18 residues pruned to eliminate duplicates Z: 17 11.201 1.735 0.339 0.514 0.938 0.500 CB 1.268 17 residues pruned to eliminate duplicates Z: 10 9.168 1.953 0.118 0.684 0.889 0.778 CB 1.330 10 residues pruned to eliminate duplicates Z: 34 24.339 1.930 0.661 0.624 0.909 0.515 CA 1.293 32 residues pruned to eliminate duplicates Z: 7 13.798 1.867 1.030 0.730 1.000 0.667 CB 1.209 7 residues pruned to eliminate duplicates Z: 23 15.550 1.726 0.848 0.461 0.909 0.545 CB 1.190 23 residues pruned to eliminate duplicates Z: 19 21.921 1.994 0.641 0.817 0.944 0.722 CA 1.270 19 residues pruned to eliminate duplicates Z: 10 12.764 2.041 0.615 0.525 0.889 0.667 CB 1.416 10 residues pruned to eliminate duplicates Z: 6 2.145 1.662 -0.070 0.473 0.600 0.400 CA 1.063 6 residues pruned to eliminate duplicates Z: 20 33.875 2.006 0.984 0.885 0.947 0.368 CB 1.488 20 residues pruned to eliminate duplicates Z: 8 8.160 1.868 0.654 0.583 0.857 0.714 CA 1.075 8 residues pruned to eliminate duplicates Z: 9 8.412 1.604 0.715 0.520 0.875 0.625 CB 1.212 9 residues pruned to eliminate duplicates Z: 9 10.382 2.104 0.214 0.682 0.875 0.750 CB 1.390 9 residues pruned to eliminate duplicates Z: 9 12.314 1.818 0.784 0.624 0.875 0.750 CA 1.365 9 residues pruned to eliminate duplicates Z: 13 16.133 1.851 0.701 0.934 1.000 0.583 CB 1.032 13 residues pruned to eliminate duplicates Z: 11 7.859 1.664 0.432 0.825 1.000 0.700 CB 0.788 11 residues pruned to eliminate duplicates Z: 12 13.018 2.003 0.303 0.509 0.909 0.545 CA 1.640 12 residues pruned to eliminate duplicates Z: 17 34.033 2.155 0.873 0.909 0.938 0.438 CB 1.596 17 residues pruned to eliminate duplicates Z: 14 14.374 1.844 0.561 0.844 1.000 0.615 CB 1.030 14 residues pruned to eliminate duplicates Z: 22 18.614 1.857 0.651 0.542 0.952 0.667 CB 1.336 25 residues pruned to eliminate duplicates Z: 6 2.021 1.240 0.137 0.405 0.800 0.400 C 0.886 Z: 18 13.056 2.109 0.276 0.397 0.941 0.471 CB 1.394 18 residues pruned to eliminate duplicates Z: 13 9.236 1.801 0.109 0.857 1.000 0.667 CB 0.984 13 residues pruned to eliminate duplicates Z: 10 11.145 1.806 0.493 0.562 1.000 0.556 CB 1.298 10 residues pruned to eliminate duplicates Z: 12 10.464 1.760 0.308 0.841 0.909 0.545 CA 1.124 12 residues pruned to eliminate duplicates Z: 9 8.356 1.790 0.345 0.514 0.875 0.625 CB 1.383 Z: 11 11.067 1.681 0.613 0.897 0.900 0.700 CB 1.026 11 residues pruned to eliminate duplicates Z: 6 5.327 1.457 0.247 0.748 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 14 30.813 2.089 1.036 0.920 1.000 0.538 CB 1.415 14 residues pruned to eliminate duplicates Z: 13 12.883 1.836 0.389 0.905 1.000 0.583 CB 1.038 13 residues pruned to eliminate duplicates Z: 14 22.467 2.065 0.826 0.842 1.000 0.846 CA 1.231 14 residues pruned to eliminate duplicates Z: 15 10.990 1.999 0.141 0.494 0.857 0.571 CB 1.513 15 residues pruned to eliminate duplicates Z: 8 10.758 1.992 0.272 0.842 0.857 0.714 CB 1.395 8 residues pruned to eliminate duplicates Z: 11 19.531 1.769 0.908 0.887 1.000 0.800 CB 1.319 11 residues pruned to eliminate duplicates Z: 6 2.400 1.206 0.830 0.815 1.000 0.800 CB 0.370 Z: 14 13.760 1.882 0.743 0.554 0.923 0.692 CA 1.196 14 residues pruned to eliminate duplicates Z: 11 10.885 1.633 0.573 0.622 0.900 0.700 CA 1.327 11 residues pruned to eliminate duplicates Z: 8 4.882 1.582 0.333 0.599 1.000 0.857 CB 0.796 6 residues pruned to eliminate duplicates Z: 6 5.143 1.804 -0.267 0.707 1.000 0.800 CB 1.440 Z: 8 3.984 1.530 0.117 0.553 0.714 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 7.388 1.637 0.624 0.681 0.875 0.875 N 0.950 Z: 24 14.796 1.768 0.570 0.492 0.913 0.696 CB 1.228 24 residues pruned to eliminate duplicates Z: 9 5.317 1.432 0.708 0.577 0.875 0.625 CB 0.816 9 residues pruned to eliminate duplicates Z: 13 11.036 1.837 0.384 0.461 0.833 0.500 CB 1.565 12 residues pruned to eliminate duplicates Z: 12 7.680 1.848 0.019 0.874 0.909 0.909 CA 0.984 12 residues pruned to eliminate duplicates Z: 11 3.112 1.386 0.132 0.521 0.800 0.400 CB 0.768 6 1.194 1.432 -0.336 0.434 0.800 0.600 CB 0.752 ? Z: 9 7.793 1.777 0.248 0.883 1.000 0.875 CA 0.899 9 residues pruned to eliminate duplicates Z: 20 23.265 1.854 0.631 0.903 0.947 0.895 CA 1.328 20 residues pruned to eliminate duplicates Z: 18 28.714 2.025 0.815 0.882 0.941 0.647 CA 1.457 18 residues pruned to eliminate duplicates Z: 14 9.099 1.736 0.303 0.457 0.846 0.538 CB 1.377 14 residues pruned to eliminate duplicates Z: 12 12.429 1.731 0.477 0.852 1.000 0.636 CA 1.085 12 residues pruned to eliminate duplicates Z: 24 13.803 1.874 0.493 0.458 0.870 0.522 CA 1.235 22 residues pruned to eliminate duplicates Z: 17 19.979 1.904 0.679 0.859 1.000 0.750 CA 1.150 17 residues pruned to eliminate duplicates Z: 13 12.675 1.875 0.233 0.914 1.000 0.833 CB 1.118 13 residues pruned to eliminate duplicates Z: 18 7.427 1.437 0.471 0.395 0.941 0.588 CB 1.012 9 residues pruned to eliminate duplicates Z: 20 32.724 1.954 1.074 0.867 0.895 0.474 CA 1.514 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.188 1.993 0.718 0.321 0.800 0.800 CA 1.429 6 residues pruned to eliminate duplicates Z: 22 21.810 1.818 0.825 0.532 0.952 0.524 CB 1.460 22 residues pruned to eliminate duplicates Z: 17 25.291 1.931 0.903 0.639 1.000 0.562 CB 1.510 17 residues pruned to eliminate duplicates Z: 29 14.831 1.859 0.569 0.428 0.821 0.500 CB 1.261 47 residues pruned to eliminate duplicates Z: 12 13.618 1.755 0.624 0.742 1.000 0.818 CB 1.160 12 residues pruned to eliminate duplicates Z: 9 11.535 1.793 0.819 0.618 1.000 0.750 CA 1.118 9 residues pruned to eliminate duplicates Z: 11 8.067 1.668 0.894 0.520 0.900 0.700 CA 0.880 11 residues pruned to eliminate duplicates Z: 9 9.907 1.809 0.854 0.621 1.000 0.750 CB 0.932 9 residues pruned to eliminate duplicates Z: 8 11.089 1.910 0.764 0.669 0.857 0.714 CA 1.242 8 residues pruned to eliminate duplicates Z: 7 9.973 1.892 0.937 0.719 0.833 0.833 CA 1.093 7 residues pruned to eliminate duplicates Z: 15 10.901 1.768 0.416 0.825 0.929 0.786 CB 0.946 15 residues pruned to eliminate duplicates Z: 13 14.690 1.881 0.617 0.896 0.917 0.667 CB 1.090 13 residues pruned to eliminate duplicates Z: 15 13.009 1.788 0.686 0.841 0.929 0.714 CB 0.926 15 residues pruned to eliminate duplicates Z: 13 15.724 1.878 0.554 0.928 1.000 0.750 CB 1.090 13 residues pruned to eliminate duplicates Z: 13 15.733 1.897 0.489 0.914 1.000 0.583 CA 1.137 13 residues pruned to eliminate duplicates Z: 13 14.095 1.886 0.482 0.917 1.000 0.583 CB 1.027 13 residues pruned to eliminate duplicates Z: 15 13.555 1.812 0.504 0.838 1.000 0.571 CB 0.994 14 residues pruned to eliminate duplicates Z: 12 11.419 1.814 0.478 0.732 1.000 0.636 CB 1.042 12 residues pruned to eliminate duplicates Z: 23 17.144 1.788 0.742 0.561 0.955 0.409 CB 1.159 14 residues pruned to eliminate duplicates Z: 11 11.400 1.877 0.452 0.879 1.000 0.900 CB 0.960 11 residues pruned to eliminate duplicates Z: 60 31.798 1.970 0.588 0.576 0.932 0.559 CB 1.320 90 residues pruned to eliminate duplicates Z: 11 10.977 1.760 0.319 0.903 1.000 0.900 CB 1.066 11 residues pruned to eliminate duplicates Z: 30 14.873 1.821 0.441 0.570 0.828 0.655 CB 1.189 30 residues pruned to eliminate duplicates Z: 37 16.997 1.881 0.626 0.548 0.833 0.556 CB 1.060 79 residues pruned to eliminate duplicates Z: 14 16.999 1.942 0.827 0.857 0.923 0.462 CB 1.060 14 residues pruned to eliminate duplicates Z: 20 15.333 1.885 0.639 0.722 0.789 0.632 CB 1.180 20 residues pruned to eliminate duplicates Z: 20 14.196 1.852 0.661 0.690 0.842 0.474 CB 1.057 20 residues pruned to eliminate duplicates Z: 31 18.943 1.985 0.598 0.590 0.800 0.533 CB 1.250 31 residues pruned to eliminate duplicates Z: 25 20.669 2.014 0.531 0.602 0.875 0.458 CB 1.419 25 residues pruned to eliminate duplicates Z: 30 19.161 1.989 0.511 0.613 0.862 0.655 CB 1.235 30 residues pruned to eliminate duplicates Z: 12 11.491 2.176 0.228 0.425 0.818 0.455 CA 1.713 12 residues pruned to eliminate duplicates Z: 23 18.897 1.977 0.613 0.551 0.864 0.500 CA 1.392 23 residues pruned to eliminate duplicates Z: 26 23.248 1.964 0.720 0.528 0.920 0.520 CA 1.456 26 residues pruned to eliminate duplicates Z: 22 16.383 1.943 0.510 0.455 0.905 0.476 CB 1.411 22 residues pruned to eliminate duplicates Z: 25 17.792 1.952 0.436 0.613 0.875 0.625 CB 1.330 33 residues pruned to eliminate duplicates Z: 8 8.318 1.705 0.316 0.613 1.000 0.857 CA 1.259 8 residues pruned to eliminate duplicates Z: 10 13.702 2.099 0.676 0.538 0.778 0.667 CB 1.609 10 residues pruned to eliminate duplicates Z: 9 11.344 2.102 0.659 0.488 0.875 0.500 CA 1.330 9 residues pruned to eliminate duplicates Z: 12 13.402 2.015 0.411 0.457 0.909 0.545 CB 1.634 12 residues pruned to eliminate duplicates Z: 32 19.564 1.844 0.682 0.514 0.903 0.548 CB 1.237 22 residues pruned to eliminate duplicates Z: 17 16.231 1.788 0.603 0.718 0.938 0.625 CB 1.240 12 residues pruned to eliminate duplicates Z: 6 4.879 1.487 0.582 0.383 1.000 0.600 CA 1.050 Z: 6 6.892 1.627 0.830 0.394 1.000 0.600 CA 1.158 6 residues pruned to eliminate duplicates Z: 36 31.055 2.106 0.696 0.584 0.886 0.429 CB 1.531 42 residues pruned to eliminate duplicates Z: 35 28.082 2.074 0.607 0.568 0.912 0.706 CB 1.483 35 residues pruned to eliminate duplicates Z: 13 12.164 2.140 0.433 0.492 0.750 0.500 CB 1.539 13 residues pruned to eliminate duplicates Z: 13 13.106 2.178 0.346 0.484 0.833 0.583 CB 1.573 13 residues pruned to eliminate duplicates Z: 35 20.902 1.995 0.550 0.397 0.882 0.500 CA 1.465 35 residues pruned to eliminate duplicates Z: 28 25.291 2.057 0.755 0.572 0.815 0.481 CA 1.544 28 residues pruned to eliminate duplicates Z: 35 22.558 1.994 0.632 0.455 0.853 0.647 CB 1.461 35 residues pruned to eliminate duplicates Z: 38 24.475 2.044 0.573 0.572 0.838 0.541 CB 1.393 38 residues pruned to eliminate duplicates Z: 23 9.190 1.901 0.231 0.308 0.727 0.409 CB 1.425 23 residues pruned to eliminate duplicates Z: 22 10.274 1.984 0.243 0.365 0.857 0.429 CB 1.226 22 residues pruned to eliminate duplicates Z: 36 28.437 2.056 0.575 0.577 0.914 0.600 CA 1.507 36 residues pruned to eliminate duplicates Z: 40 27.866 1.995 0.662 0.521 0.897 0.513 CA 1.468 40 residues pruned to eliminate duplicates Z: 35 30.472 2.116 0.579 0.587 0.941 0.647 CA 1.529 35 residues pruned to eliminate duplicates Z: 47 27.422 1.995 0.577 0.510 0.870 0.457 CB 1.463 59 residues pruned to eliminate duplicates Z: 26 19.297 1.859 0.584 0.583 0.920 0.520 CB 1.316 26 residues pruned to eliminate duplicates Z: 35 34.799 2.089 0.730 0.608 0.971 0.618 CA 1.536 35 residues pruned to eliminate duplicates Z: 19 29.687 2.066 0.989 0.801 0.944 0.611 CA 1.386 19 residues pruned to eliminate duplicates Z: 36 25.795 1.980 0.601 0.617 0.886 0.686 CB 1.391 36 residues pruned to eliminate duplicates Z: 22 25.237 1.972 0.896 0.731 0.905 0.524 CB 1.322 22 residues pruned to eliminate duplicates Z: 17 31.417 2.109 1.001 0.845 0.938 0.688 CA 1.477 17 residues pruned to eliminate duplicates Z: 37 30.182 2.074 0.660 0.565 0.917 0.583 CB 1.496 37 residues pruned to eliminate duplicates Z: 18 28.113 2.017 0.985 0.813 0.882 0.471 CA 1.470 18 residues pruned to eliminate duplicates Z: 39 25.089 1.965 0.654 0.498 0.895 0.447 CB 1.403 39 residues pruned to eliminate duplicates Z: 20 30.361 2.042 1.088 0.784 0.895 0.368 CB 1.423 20 residues pruned to eliminate duplicates Z: 19 29.816 2.080 1.056 0.758 0.889 0.333 CA 1.470 19 residues pruned to eliminate duplicates Z: 35 27.316 2.093 0.629 0.567 0.853 0.412 CB 1.509 35 residues pruned to eliminate duplicates Z: 35 31.640 2.079 0.689 0.585 0.941 0.559 CB 1.514 35 residues pruned to eliminate duplicates Z: 19 30.526 2.021 1.075 0.766 0.944 0.722 CB 1.435 19 residues pruned to eliminate duplicates Z: 37 27.761 2.037 0.679 0.586 0.833 0.528 CB 1.496 37 residues pruned to eliminate duplicates Z: 21 23.757 1.973 0.910 0.780 0.800 0.450 CB 1.377 21 residues pruned to eliminate duplicates Z: 12 13.471 2.005 0.430 0.478 1.000 0.545 CB 1.449 Z: 6 2.203 1.484 0.574 0.238 1.000 0.600 CB 0.571 6 residues pruned to eliminate duplicates Z: 11 12.903 2.097 0.515 0.560 0.900 0.500 CB 1.347 12 residues pruned to eliminate duplicates Z: 9 9.390 1.884 0.274 0.760 1.000 0.625 CB 1.098 Z: 11 7.961 1.694 0.154 0.802 1.000 0.600 CB 0.989 11 residues pruned to eliminate duplicates Z: 9 10.121 1.875 0.178 0.850 1.000 0.500 CB 1.200 10 residues pruned to eliminate duplicates Z: 10 11.701 1.772 0.375 0.897 1.000 0.778 CB 1.146 8 residues pruned to eliminate duplicates Z: 11 9.851 1.715 0.377 0.845 1.000 0.700 CB 0.980 11 residues pruned to eliminate duplicates Z: 8 12.288 1.959 0.470 0.845 1.000 0.571 CB 1.199 10 residues pruned to eliminate duplicates Z: 8 6.273 1.751 0.314 0.405 1.000 0.286 CA 1.139 Z: 9 4.976 1.605 0.479 0.405 0.750 0.250 CA 1.092 9 residues pruned to eliminate duplicates Z: 25 28.209 2.114 0.739 0.695 0.958 0.667 CA 1.368 8 residues pruned to eliminate duplicates Z: 6 6.819 1.645 0.773 0.588 0.800 0.400 N 1.201 6 residues pruned to eliminate duplicates Z: 36 26.662 1.921 0.774 0.621 0.943 0.571 CA 1.251 27 residues pruned to eliminate duplicates Z: 21 26.718 2.109 0.649 0.846 1.000 0.600 CA 1.276 21 residues pruned to eliminate duplicates Z: 29 30.138 2.032 0.817 0.671 1.000 0.643 CB 1.318 28 residues pruned to eliminate duplicates Z: 18 25.417 2.112 0.644 0.901 1.000 0.941 CA 1.267 18 residues pruned to eliminate duplicates Z: 31 26.192 1.964 0.667 0.630 1.000 0.600 CB 1.292 31 residues pruned to eliminate duplicates Z: 30 25.358 2.001 0.634 0.611 0.966 0.586 CA 1.343 27 residues pruned to eliminate duplicates Z: 18 24.579 2.125 0.516 0.922 1.000 0.706 CA 1.302 18 residues pruned to eliminate duplicates Z: 33 24.072 1.901 0.639 0.646 0.938 0.500 CB 1.272 33 residues pruned to eliminate duplicates Z: 33 27.867 1.966 0.812 0.613 0.938 0.500 CB 1.325 33 residues pruned to eliminate duplicates Z: 29 27.195 1.989 0.791 0.681 0.964 0.679 CB 1.267 35 residues pruned to eliminate duplicates Z: 14 28.814 2.279 0.931 0.921 0.846 0.538 CA 1.510 14 residues pruned to eliminate duplicates Z: 35 24.415 1.942 0.662 0.505 0.971 0.441 CB 1.331 26 residues pruned to eliminate duplicates Z: 16 33.241 2.236 0.786 0.939 0.933 0.667 CB 1.600 16 residues pruned to eliminate duplicates Z: 35 21.170 1.877 0.760 0.618 0.853 0.500 CB 1.153 35 residues pruned to eliminate duplicates Z: 33 22.187 1.956 0.761 0.613 0.781 0.438 CB 1.310 33 residues pruned to eliminate duplicates Z: 16 31.432 2.157 0.977 0.830 0.933 0.400 CA 1.533 16 residues pruned to eliminate duplicates Z: 34 27.974 1.927 0.876 0.589 0.909 0.455 CA 1.361 34 residues pruned to eliminate duplicates Z: 27 32.071 2.045 1.002 0.717 0.923 0.462 CB 1.367 37 residues pruned to eliminate duplicates Z: 17 37.206 2.204 0.917 0.910 1.000 0.438 CB 1.561 17 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 24 D: 62 E: 11 F: 8 G: 31 CC for partial structure against native data = 30.00 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.306, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.355, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.412, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.412, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.416, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.420, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.423, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.425, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.428, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.430, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1485 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 282 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 25.861 2.085 0.517 0.933 0.941 0.824 CA 1.470 B: 18 33.766 2.084 0.929 0.921 1.000 0.765 CA 1.433 18 residues pruned to eliminate duplicates C: 18 36.171 2.103 1.043 0.880 1.000 0.588 CA 1.479 18 residues pruned to eliminate duplicates D: 17 38.500 2.126 1.039 0.923 0.938 0.438 CB 1.665 17 residues pruned to eliminate duplicates E: 12 12.214 1.967 0.485 0.487 0.909 0.545 CB 1.405 F: 17 13.937 1.981 0.447 0.398 0.938 0.375 CA 1.445 G: 9 8.110 1.953 0.269 0.524 0.875 0.625 CB 1.291 H: 18 29.042 2.094 0.723 0.930 0.941 0.588 CA 1.450 I: 18 37.226 2.185 0.948 0.944 1.000 0.647 CA 1.468 18 residues pruned to eliminate duplicates J: 19 25.891 2.095 0.607 0.912 1.000 0.778 CA 1.284 19 residues pruned to eliminate duplicates K: 18 22.560 2.106 0.474 0.912 1.000 0.824 CA 1.248 18 residues pruned to eliminate duplicates L: 18 24.733 2.139 0.373 0.915 1.000 0.647 CA 1.443 18 residues pruned to eliminate duplicates M: 17 28.977 2.104 0.735 0.853 0.938 0.625 CB 1.564 17 residues pruned to eliminate duplicates N: 19 26.556 2.037 0.764 0.875 0.889 0.778 CA 1.426 19 residues pruned to eliminate duplicates O: 18 31.941 2.105 0.936 0.908 0.941 0.353 CA 1.435 18 residues pruned to eliminate duplicates P: 7 6.179 1.928 0.203 0.879 1.000 1.000 CB 0.789 Q: 37 27.228 2.029 0.552 0.541 0.972 0.528 CB 1.424 34 residues pruned to eliminate duplicates R: 19 36.397 2.046 0.926 0.914 1.000 0.500 CA 1.540 19 residues pruned to eliminate duplicates S: 10 15.197 2.008 0.493 0.641 1.000 0.556 CB 1.481 10 residues pruned to eliminate duplicates T: 12 8.662 1.561 0.253 0.876 1.000 0.727 CB 0.971 U: 10 10.215 1.812 0.707 0.434 0.889 0.778 CA 1.325 V: 6 3.177 1.965 -0.159 0.298 0.800 0.400 CB 1.347 6 residues pruned to eliminate duplicates W: 13 14.636 1.919 0.480 0.856 0.833 0.583 CA 1.317 X: 8 6.989 1.786 0.220 0.414 1.000 0.571 CA 1.327 8 residues pruned to eliminate duplicates Y: 11 12.579 1.939 0.619 0.566 0.900 0.600 CB 1.320 9 residues pruned to eliminate duplicates Z: 17 22.527 2.082 0.483 0.908 1.000 0.875 CA 1.295 17 residues pruned to eliminate duplicates Z: 14 17.487 1.972 0.823 0.879 0.923 0.538 CB 1.059 7 residues pruned to eliminate duplicates Z: 16 30.979 2.160 0.824 0.928 0.933 0.467 CA 1.523 16 residues pruned to eliminate duplicates Z: 19 40.194 2.086 1.196 0.952 1.000 0.444 CA 1.424 18 residues pruned to eliminate duplicates Z: 7 7.087 1.994 0.056 0.490 1.000 0.500 CA 1.388 9 residues pruned to eliminate duplicates Z: 14 14.363 1.923 0.402 0.847 1.000 0.615 CA 1.098 14 residues pruned to eliminate duplicates Z: 18 27.904 2.130 0.593 0.918 1.000 0.588 CA 1.407 18 residues pruned to eliminate duplicates Z: 12 21.142 2.028 1.011 0.896 1.000 0.455 CA 1.120 12 residues pruned to eliminate duplicates Z: 18 30.854 2.166 0.650 0.940 1.000 0.647 CA 1.454 18 residues pruned to eliminate duplicates Z: 18 36.061 2.112 0.926 0.895 1.000 0.706 CA 1.541 18 residues pruned to eliminate duplicates Z: 15 33.447 1.992 1.221 0.908 1.000 0.500 CA 1.436 15 residues pruned to eliminate duplicates Z: 9 14.633 1.885 0.582 0.904 1.000 0.625 CB 1.235 Z: 19 26.982 2.002 0.778 0.900 0.944 0.833 CA 1.352 19 residues pruned to eliminate duplicates Z: 10 12.258 1.667 0.638 0.893 1.000 1.000 CB 1.074 12 residues pruned to eliminate duplicates Z: 18 28.348 2.152 0.637 0.922 0.941 0.529 CA 1.458 18 residues pruned to eliminate duplicates Z: 9 14.109 1.954 0.635 0.821 0.875 0.500 CA 1.351 9 residues pruned to eliminate duplicates Z: 13 15.995 1.916 0.437 0.911 1.000 0.917 CA 1.188 13 residues pruned to eliminate duplicates Z: 11 11.339 1.670 0.484 0.878 1.000 0.700 CA 1.050 10 residues pruned to eliminate duplicates Z: 18 34.608 2.168 0.958 0.926 0.882 0.529 CA 1.572 18 residues pruned to eliminate duplicates Z: 10 8.534 1.973 0.370 0.803 0.778 0.556 CA 1.038 10 residues pruned to eliminate duplicates Z: 11 10.877 1.693 0.327 0.915 1.000 0.800 CA 1.082 10 residues pruned to eliminate duplicates Z: 17 25.743 2.104 0.713 0.876 0.875 0.562 CA 1.483 17 residues pruned to eliminate duplicates Z: 10 14.174 1.701 0.840 0.891 1.000 0.889 CB 1.085 9 residues pruned to eliminate duplicates Z: 18 15.515 1.910 0.715 0.817 0.882 0.647 CB 0.989 14 residues pruned to eliminate duplicates Z: 14 10.024 1.877 0.377 0.505 0.846 0.538 CB 1.265 14 residues pruned to eliminate duplicates Z: 6 6.463 1.643 0.089 0.774 1.000 0.800 N 1.268 Z: 11 11.408 1.552 0.580 0.836 0.900 0.700 C 1.224 11 residues pruned to eliminate duplicates Z: 17 41.006 2.169 1.001 0.906 1.000 0.625 CB 1.681 17 residues pruned to eliminate duplicates Z: 10 9.106 1.625 0.715 0.561 0.889 0.778 CB 1.156 Z: 17 17.708 1.745 0.801 0.642 1.000 0.750 CB 1.233 10 residues pruned to eliminate duplicates Z: 12 8.169 1.902 -0.186 0.877 1.000 0.909 CA 1.156 12 residues pruned to eliminate duplicates Z: 13 16.467 1.912 0.452 0.901 1.000 0.750 CA 1.223 13 residues pruned to eliminate duplicates Z: 12 19.092 2.128 0.446 0.898 1.000 1.000 CA 1.339 12 residues pruned to eliminate duplicates Z: 15 18.689 1.871 0.791 0.840 1.000 0.571 CA 1.113 15 residues pruned to eliminate duplicates Z: 10 11.737 1.631 0.786 0.865 1.000 0.778 CB 0.984 10 residues pruned to eliminate duplicates Z: 10 12.688 1.737 0.511 0.921 1.000 0.778 CB 1.134 10 residues pruned to eliminate duplicates Z: 10 4.789 1.502 0.601 0.261 0.778 0.444 N 1.122 7 residues pruned to eliminate duplicates Z: 13 11.388 1.857 0.188 0.867 1.000 0.750 CA 1.090 12 residues pruned to eliminate duplicates Z: 8 7.449 1.655 0.364 0.563 0.857 0.714 N 1.369 Z: 19 22.860 1.963 0.577 0.927 1.000 1.000 CA 1.220 19 residues pruned to eliminate duplicates Z: 14 17.683 1.882 0.489 0.910 1.000 0.538 CB 1.241 14 residues pruned to eliminate duplicates Z: 19 28.350 2.118 0.610 0.904 1.000 0.722 CA 1.395 19 residues pruned to eliminate duplicates Z: 6 5.132 1.728 0.020 0.470 1.000 0.600 CB 1.342 Z: 13 14.083 1.942 0.204 0.912 1.000 0.917 CA 1.231 13 residues pruned to eliminate duplicates Z: 11 16.275 2.017 0.654 0.565 1.000 0.800 CB 1.448 12 residues pruned to eliminate duplicates Z: 7 11.004 1.693 0.700 0.853 1.000 1.000 CA 1.153 9 residues pruned to eliminate duplicates Z: 14 17.065 1.884 0.498 0.913 0.923 0.769 CA 1.286 14 residues pruned to eliminate duplicates Z: 10 15.245 2.115 0.597 0.546 1.000 0.667 CB 1.438 10 residues pruned to eliminate duplicates Z: 13 16.834 2.073 0.457 0.910 1.000 0.667 CA 1.141 13 residues pruned to eliminate duplicates Z: 8 15.778 2.017 0.723 0.812 0.857 0.429 CA 1.525 8 residues pruned to eliminate duplicates Z: 27 17.059 1.850 0.561 0.498 0.923 0.538 CB 1.258 25 residues pruned to eliminate duplicates Z: 9 12.169 1.947 0.455 0.549 0.875 0.625 CA 1.654 10 residues pruned to eliminate duplicates Z: 14 9.624 1.803 0.518 0.468 0.923 0.538 CB 1.091 14 residues pruned to eliminate duplicates Z: 11 8.589 1.724 0.333 0.634 0.900 0.600 CA 1.158 11 residues pruned to eliminate duplicates Z: 12 10.108 1.669 0.460 0.893 0.909 0.727 CA 0.988 12 residues pruned to eliminate duplicates Z: 6 5.435 1.541 0.456 0.539 1.000 0.400 CB 1.043 Z: 6 2.705 1.731 -0.119 0.476 0.800 0.600 CB 1.016 Z: 18 8.646 1.589 0.392 0.539 0.824 0.647 CA 1.108 18 residues pruned to eliminate duplicates Z: 12 7.943 1.602 0.660 0.472 0.818 0.455 CA 1.133 12 residues pruned to eliminate duplicates Z: 7 4.730 1.765 0.566 0.486 0.667 0.500 CA 1.063 Z: 17 12.397 1.888 0.413 0.791 0.875 0.500 CB 1.029 17 residues pruned to eliminate duplicates Z: 12 3.807 1.428 0.574 0.305 0.727 0.455 CB 0.872 Z: 10 7.915 1.597 0.629 0.849 0.889 0.778 CB 0.846 10 residues pruned to eliminate duplicates Z: 8 10.820 1.692 0.870 0.615 1.000 0.429 CB 1.159 19 residues pruned to eliminate duplicates Z: 10 7.466 2.007 0.059 0.489 0.889 0.556 CB 1.332 10 residues pruned to eliminate duplicates Z: 9 9.945 1.586 0.586 0.843 1.000 0.750 CB 1.041 9 residues pruned to eliminate duplicates Z: 12 10.765 1.847 0.611 0.506 0.818 0.545 CA 1.326 12 residues pruned to eliminate duplicates Z: 12 15.067 1.924 0.429 0.914 1.000 0.727 CA 1.169 12 residues pruned to eliminate duplicates Z: 6 3.737 1.528 0.485 0.595 0.600 0.400 CA 1.120 6 residues pruned to eliminate duplicates Z: 17 29.386 2.054 0.688 0.909 0.938 0.500 CA 1.603 17 residues pruned to eliminate duplicates Z: 14 14.818 1.849 0.426 0.918 1.000 0.692 CA 1.099 14 residues pruned to eliminate duplicates Z: 13 14.037 1.874 0.419 0.873 1.000 0.500 CA 1.110 13 residues pruned to eliminate duplicates Z: 19 31.956 2.071 0.897 0.837 0.889 0.444 CA 1.613 19 residues pruned to eliminate duplicates Z: 21 7.181 1.537 0.533 0.405 0.850 0.500 CB 0.886 12 residues pruned to eliminate duplicates Z: 8 8.923 1.891 0.664 0.535 0.857 0.571 CA 1.208 7 residues pruned to eliminate duplicates Z: 13 9.890 1.995 0.350 0.453 0.750 0.417 CB 1.483 13 residues pruned to eliminate duplicates Z: 17 8.509 1.609 0.497 0.489 0.875 0.562 CB 1.020 16 residues pruned to eliminate duplicates Z: 6 3.937 1.511 -0.041 0.741 0.800 0.800 CA 1.224 6 residues pruned to eliminate duplicates Z: 17 23.347 2.071 0.485 0.906 1.000 0.500 CA 1.350 17 residues pruned to eliminate duplicates Z: 8 12.672 1.985 0.322 0.862 1.000 0.857 CA 1.339 8 residues pruned to eliminate duplicates Z: 7 2.411 1.487 0.698 0.242 0.500 0.500 CA 1.051 Z: 12 12.296 1.676 0.428 0.911 1.000 0.909 CA 1.098 11 residues pruned to eliminate duplicates Z: 14 11.820 2.118 0.455 0.485 0.692 0.538 CB 1.559 14 residues pruned to eliminate duplicates Z: 52 35.375 1.946 0.762 0.665 0.863 0.471 CA 1.437 53 residues pruned to eliminate duplicates 6 1.931 1.186 0.260 0.331 0.800 0.600 O 0.869 ? Z: 24 14.611 1.832 0.456 0.535 0.913 0.435 CB 1.208 24 residues pruned to eliminate duplicates Z: 35 18.362 1.863 0.630 0.573 0.882 0.735 CB 1.095 29 residues pruned to eliminate duplicates Z: 23 20.823 2.025 0.552 0.624 1.000 0.636 CB 1.256 23 residues pruned to eliminate duplicates Z: 17 14.518 1.947 0.693 0.787 0.688 0.438 CB 1.245 17 residues pruned to eliminate duplicates Z: 11 12.736 1.680 0.687 0.880 1.000 0.900 CB 1.029 11 residues pruned to eliminate duplicates Z: 8 5.431 1.486 0.726 0.619 0.857 0.714 CB 0.834 8 residues pruned to eliminate duplicates Z: 7 3.939 1.529 0.011 0.614 1.000 1.000 CB 0.933 Z: 21 15.250 1.866 0.567 0.511 0.950 0.600 CB 1.215 19 residues pruned to eliminate duplicates Z: 6 5.752 1.642 -0.103 0.863 1.000 1.000 CB 1.283 6 residues pruned to eliminate duplicates Z: 13 8.864 1.911 -0.170 0.936 1.000 0.917 CA 1.122 13 residues pruned to eliminate duplicates Z: 19 28.099 2.041 0.716 0.909 1.000 0.722 CA 1.343 19 residues pruned to eliminate duplicates Z: 13 13.044 1.922 0.133 0.920 1.000 0.917 CA 1.217 13 residues pruned to eliminate duplicates Z: 8 6.741 1.535 0.566 0.545 0.857 0.714 CB 1.184 8 residues pruned to eliminate duplicates Z: 10 7.215 1.385 0.640 0.618 0.889 0.444 N 1.066 Z: 7 3.859 1.366 0.855 0.457 0.833 0.500 CB 0.780 7 residues pruned to eliminate duplicates Z: 13 15.298 1.879 0.545 0.822 1.000 0.667 CA 1.151 13 residues pruned to eliminate duplicates Z: 13 9.651 1.828 0.492 0.563 0.833 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 19 11.043 1.806 0.464 0.420 0.889 0.556 CB 1.204 19 residues pruned to eliminate duplicates Z: 8 10.321 1.763 0.823 0.890 0.857 0.714 CB 1.018 8 residues pruned to eliminate duplicates 7 1.083 1.129 -0.188 0.305 1.000 0.500 CB 0.600 ? Z: 10 11.352 1.948 0.308 0.626 1.000 0.778 CB 1.318 10 residues pruned to eliminate duplicates Z: 7 9.579 1.627 0.575 0.816 1.000 0.833 CB 1.160 6 residues pruned to eliminate duplicates Z: 10 2.083 1.405 -0.005 0.195 0.667 0.667 CB 1.072 10 residues pruned to eliminate duplicates Z: 18 13.002 2.026 0.395 0.340 0.882 0.588 CA 1.506 18 residues pruned to eliminate duplicates Z: 15 10.104 1.880 0.272 0.458 0.929 0.571 CB 1.270 15 residues pruned to eliminate duplicates Z: 9 4.166 1.390 0.168 0.566 0.875 0.625 CA 0.972 8 residues pruned to eliminate duplicates Z: 13 8.119 1.693 0.796 0.330 0.833 0.500 CB 1.115 13 residues pruned to eliminate duplicates Z: 18 34.107 2.098 0.774 0.920 1.000 0.529 CA 1.565 18 residues pruned to eliminate duplicates Z: 6 2.213 1.355 0.264 0.450 1.000 0.800 CB 0.608 Z: 9 4.792 1.507 0.489 0.624 0.875 0.625 CB 0.767 9 residues pruned to eliminate duplicates Z: 8 2.644 1.516 0.407 0.114 1.000 0.429 CB 0.763 Z: 8 6.554 1.463 0.745 0.734 1.000 0.714 CA 0.787 8 residues pruned to eliminate duplicates Z: 13 19.204 1.956 0.540 0.924 1.000 0.833 CA 1.293 13 residues pruned to eliminate duplicates Z: 8 4.032 1.496 0.258 0.513 0.857 0.714 C 0.933 8 residues pruned to eliminate duplicates Z: 11 2.495 1.555 0.321 0.215 0.600 0.300 CB 0.896 Z: 12 8.744 1.846 0.672 0.818 0.636 0.273 CB 1.018 12 residues pruned to eliminate duplicates Z: 12 2.353 1.439 -0.029 0.222 0.727 0.273 CB 0.967 Z: 9 11.450 1.783 0.474 0.735 1.000 0.750 CB 1.248 9 residues pruned to eliminate duplicates Z: 9 4.865 1.659 0.583 0.338 0.750 0.500 CB 1.041 Z: 13 10.700 1.895 0.490 0.489 0.917 0.667 CB 1.207 14 residues pruned to eliminate duplicates Z: 26 27.128 2.081 0.529 0.730 0.960 0.840 CB 1.443 26 residues pruned to eliminate duplicates Z: 30 27.034 1.916 0.770 0.702 1.000 0.483 CA 1.232 34 residues pruned to eliminate duplicates Z: 12 7.053 1.824 0.379 0.542 0.818 0.545 CB 0.992 12 residues pruned to eliminate duplicates Z: 8 5.264 1.474 0.452 0.372 0.857 0.429 C 1.244 11 residues pruned to eliminate duplicates Z: 6 2.138 1.259 0.413 0.298 1.000 0.600 CB 0.673 Z: 9 9.713 1.656 0.372 0.781 1.000 1.000 CB 1.180 9 residues pruned to eliminate duplicates Z: 8 5.038 1.570 0.645 0.487 0.714 0.571 CB 1.046 9 residues pruned to eliminate duplicates Z: 10 10.733 1.933 0.419 0.857 0.889 0.778 CA 1.081 10 residues pruned to eliminate duplicates Z: 7 2.394 1.311 0.285 0.328 0.833 0.500 CB 0.841 5 residues pruned to eliminate duplicates Z: 12 11.911 1.929 0.151 0.891 1.000 0.727 CA 1.163 12 residues pruned to eliminate duplicates Z: 7 7.870 1.568 0.465 0.687 1.000 0.833 C 1.179 Using tripeptides from previous cycle as seeds Z: 6 14.769 1.804 0.710 0.847 1.000 0.800 CA 1.590 7 residues pruned to eliminate duplicates Z: 6 9.368 1.823 0.159 0.838 1.000 1.000 CB 1.482 6 residues pruned to eliminate duplicates Z: 6 12.795 1.834 0.550 0.814 1.000 0.800 O 1.532 6 residues pruned to eliminate duplicates Z: 14 6.595 1.705 0.296 0.347 0.769 0.538 CB 1.271 14 residues pruned to eliminate duplicates Z: 6 4.425 1.510 0.381 0.465 0.800 0.600 C 1.229 Z: 6 2.237 1.364 1.080 0.862 1.000 0.800 CB 0.259 6 residues pruned to eliminate duplicates Z: 16 15.344 1.788 0.407 0.846 1.000 0.733 CA 1.170 15 residues pruned to eliminate duplicates Z: 12 14.768 1.969 0.506 0.865 1.000 0.818 CA 1.100 12 residues pruned to eliminate duplicates Z: 14 19.098 1.892 0.731 0.891 0.923 0.538 CA 1.260 14 residues pruned to eliminate duplicates Z: 16 14.974 1.841 0.651 0.764 0.933 0.533 CB 1.078 16 residues pruned to eliminate duplicates Z: 15 23.288 1.829 0.940 0.887 1.000 0.500 CA 1.265 15 residues pruned to eliminate duplicates Z: 13 19.453 1.944 0.596 0.884 1.000 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 15 18.508 1.835 0.624 0.889 1.000 0.643 CB 1.195 15 residues pruned to eliminate duplicates Z: 15 21.291 1.859 0.891 0.895 0.929 0.571 CA 1.250 15 residues pruned to eliminate duplicates Z: 14 19.833 1.887 0.669 0.899 1.000 0.615 CA 1.248 14 residues pruned to eliminate duplicates Z: 13 15.689 1.910 0.586 0.673 1.000 0.583 CB 1.275 13 residues pruned to eliminate duplicates Z: 13 11.925 1.875 0.389 0.691 0.917 0.583 CA 1.210 13 residues pruned to eliminate duplicates Z: 14 16.409 1.822 0.663 0.740 1.000 0.615 CA 1.211 14 residues pruned to eliminate duplicates Z: 14 11.404 1.832 0.685 0.472 0.923 0.385 CB 1.142 14 residues pruned to eliminate duplicates Z: 11 11.972 1.924 0.789 0.546 1.000 0.500 CB 1.052 10 residues pruned to eliminate duplicates Z: 6 5.854 1.745 0.875 0.292 1.000 0.200 CA 1.010 6 residues pruned to eliminate duplicates Z: 9 11.396 1.833 0.781 0.564 1.000 0.750 CA 1.160 9 residues pruned to eliminate duplicates Z: 24 16.997 1.885 0.590 0.479 0.913 0.565 CB 1.323 24 residues pruned to eliminate duplicates Z: 11 13.938 1.912 0.812 0.537 0.900 0.600 CB 1.363 11 residues pruned to eliminate duplicates Z: 10 15.370 2.034 0.938 0.551 0.889 0.444 CB 1.392 10 residues pruned to eliminate duplicates Z: 12 12.095 1.888 0.749 0.501 0.818 0.455 CB 1.348 12 residues pruned to eliminate duplicates Z: 10 12.283 1.917 0.610 0.483 0.889 0.444 CA 1.518 10 residues pruned to eliminate duplicates Z: 10 11.961 1.919 0.566 0.551 0.889 0.667 CB 1.421 16 residues pruned to eliminate duplicates Z: 16 12.383 1.778 0.366 0.763 0.867 0.733 CA 1.202 16 residues pruned to eliminate duplicates Z: 21 13.842 1.827 0.442 0.616 0.950 0.600 CB 1.108 21 residues pruned to eliminate duplicates Z: 19 15.271 1.973 0.472 0.644 0.944 0.500 CB 1.147 19 residues pruned to eliminate duplicates Z: 7 6.447 1.810 1.273 0.551 0.833 0.500 CB 0.730 7 residues pruned to eliminate duplicates Z: 16 15.861 2.031 0.334 0.640 1.000 0.733 CB 1.325 16 residues pruned to eliminate duplicates Z: 9 6.337 1.952 0.195 0.660 0.875 0.875 CA 0.946 9 residues pruned to eliminate duplicates Z: 24 16.301 1.934 0.600 0.613 0.957 0.739 CB 1.031 24 residues pruned to eliminate duplicates Z: 30 15.610 1.881 0.562 0.548 0.897 0.724 CB 1.050 53 residues pruned to eliminate duplicates Z: 23 15.918 1.912 0.616 0.604 0.864 0.682 CB 1.152 23 residues pruned to eliminate duplicates Z: 27 15.887 1.923 0.616 0.591 0.923 0.654 CB 0.995 27 residues pruned to eliminate duplicates Z: 39 18.127 1.912 0.496 0.486 0.816 0.579 CB 1.278 28 residues pruned to eliminate duplicates Z: 13 20.913 1.944 0.944 0.820 0.917 0.750 CA 1.320 13 residues pruned to eliminate duplicates Z: 44 20.561 1.904 0.520 0.493 0.884 0.488 CB 1.234 42 residues pruned to eliminate duplicates Z: 17 22.563 1.999 0.818 0.800 0.938 0.688 CA 1.273 17 residues pruned to eliminate duplicates Z: 23 20.624 1.948 0.829 0.635 0.909 0.545 CB 1.196 23 residues pruned to eliminate duplicates Z: 29 15.580 1.933 0.534 0.549 0.893 0.536 CB 1.060 29 residues pruned to eliminate duplicates Z: 40 22.025 1.972 0.596 0.504 0.923 0.487 CB 1.209 40 residues pruned to eliminate duplicates Z: 24 14.569 1.928 0.671 0.605 0.783 0.652 CB 1.090 35 residues pruned to eliminate duplicates Z: 39 19.939 1.969 0.588 0.503 0.842 0.553 CB 1.225 39 residues pruned to eliminate duplicates Z: 29 17.663 1.886 0.680 0.566 0.893 0.464 CB 1.107 29 residues pruned to eliminate duplicates Z: 41 18.219 1.972 0.572 0.460 0.825 0.550 CB 1.173 41 residues pruned to eliminate duplicates Z: 23 14.712 1.957 0.558 0.543 0.864 0.636 CB 1.142 23 residues pruned to eliminate duplicates Z: 35 28.501 2.105 0.598 0.597 0.912 0.559 CA 1.453 19 residues pruned to eliminate duplicates Z: 6 3.455 1.514 0.242 0.319 1.000 0.600 CA 1.004 Z: 6 7.177 1.703 1.039 0.337 1.000 0.600 CB 1.105 Z: 8 4.692 1.679 0.387 0.488 0.714 0.571 CA 1.079 8 residues pruned to eliminate duplicates Z: 13 13.314 2.230 0.290 0.427 0.917 0.417 CB 1.573 25 residues pruned to eliminate duplicates Z: 37 29.657 2.079 0.682 0.596 0.861 0.583 CB 1.498 37 residues pruned to eliminate duplicates Z: 22 11.265 1.927 0.477 0.319 0.762 0.333 CB 1.384 22 residues pruned to eliminate duplicates Z: 17 11.961 2.108 0.325 0.304 0.875 0.438 CB 1.522 17 residues pruned to eliminate duplicates Z: 36 29.488 2.083 0.647 0.538 0.914 0.457 CA 1.531 36 residues pruned to eliminate duplicates Z: 35 26.146 2.042 0.527 0.517 0.941 0.529 CA 1.502 35 residues pruned to eliminate duplicates Z: 19 8.755 1.958 0.169 0.293 0.833 0.389 CB 1.364 19 residues pruned to eliminate duplicates Z: 36 24.347 2.064 0.562 0.544 0.857 0.657 CB 1.426 36 residues pruned to eliminate duplicates Z: 35 34.464 2.143 0.737 0.586 0.941 0.559 CA 1.553 35 residues pruned to eliminate duplicates Z: 20 32.430 2.083 0.952 0.817 0.947 0.684 CA 1.467 19 residues pruned to eliminate duplicates Z: 19 31.054 2.091 0.924 0.842 0.944 0.611 CA 1.436 19 residues pruned to eliminate duplicates Z: 22 27.317 1.998 0.937 0.708 0.905 0.667 CA 1.409 22 residues pruned to eliminate duplicates Z: 19 34.516 2.069 1.030 0.779 1.000 0.722 CA 1.515 19 residues pruned to eliminate duplicates Z: 19 28.740 2.074 0.853 0.814 1.000 0.444 CA 1.341 19 residues pruned to eliminate duplicates Z: 38 29.774 2.035 0.685 0.539 0.919 0.514 CB 1.495 38 residues pruned to eliminate duplicates Z: 20 29.014 2.009 0.992 0.729 0.947 0.632 CB 1.428 20 residues pruned to eliminate duplicates Z: 37 33.977 2.084 0.777 0.584 0.917 0.556 CB 1.539 37 residues pruned to eliminate duplicates Z: 21 31.246 2.059 0.982 0.749 0.950 0.500 CA 1.444 21 residues pruned to eliminate duplicates Z: 21 29.193 2.030 0.955 0.757 0.900 0.550 CA 1.454 21 residues pruned to eliminate duplicates Z: 20 34.031 2.059 0.925 0.837 0.947 0.579 CA 1.555 20 residues pruned to eliminate duplicates Z: 36 29.501 2.079 0.680 0.581 0.914 0.457 CB 1.445 36 residues pruned to eliminate duplicates Z: 21 29.354 2.023 1.057 0.771 0.850 0.500 CA 1.459 21 residues pruned to eliminate duplicates Z: 26 21.192 1.954 0.731 0.602 0.800 0.360 CB 1.421 26 residues pruned to eliminate duplicates Z: 18 35.674 2.163 0.978 0.874 0.941 0.412 CA 1.564 18 residues pruned to eliminate duplicates Z: 19 36.148 2.074 1.065 0.767 1.000 0.500 CA 1.570 19 residues pruned to eliminate duplicates Z: 20 36.294 2.054 1.031 0.783 1.000 0.421 CA 1.556 20 residues pruned to eliminate duplicates Z: 19 39.629 2.117 1.064 0.868 1.000 0.500 CA 1.562 19 residues pruned to eliminate duplicates Z: 11 13.694 2.032 0.617 0.498 1.000 0.600 CB 1.320 Z: 6 4.808 1.649 0.354 0.297 1.000 0.600 CA 1.208 6 residues pruned to eliminate duplicates Z: 12 14.225 1.990 0.532 0.594 0.909 0.727 CB 1.415 12 residues pruned to eliminate duplicates Z: 9 8.583 1.674 0.353 0.869 1.000 0.875 CA 0.979 9 residues pruned to eliminate duplicates Z: 27 14.584 1.886 0.357 0.493 0.885 0.462 CB 1.272 27 residues pruned to eliminate duplicates Z: 11 12.929 1.672 0.815 0.890 1.000 0.500 CB 0.969 11 residues pruned to eliminate duplicates Z: 10 14.224 1.774 0.733 0.875 1.000 0.556 CB 1.122 10 residues pruned to eliminate duplicates Z: 10 10.581 1.762 0.419 0.787 0.889 0.444 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 9.920 1.683 0.423 0.799 0.900 0.600 CB 1.120 11 residues pruned to eliminate duplicates Z: 31 22.877 2.007 0.570 0.606 0.900 0.633 CA 1.332 31 residues pruned to eliminate duplicates Z: 35 23.794 1.950 0.624 0.569 0.941 0.618 CA 1.280 35 residues pruned to eliminate duplicates Z: 31 27.379 2.032 0.711 0.648 0.900 0.600 CA 1.392 31 residues pruned to eliminate duplicates Z: 28 27.356 2.087 0.698 0.694 0.889 0.667 CA 1.400 28 residues pruned to eliminate duplicates Z: 29 29.192 2.069 0.571 0.729 1.000 0.607 CA 1.380 29 residues pruned to eliminate duplicates Z: 30 26.376 2.045 0.685 0.644 0.862 0.621 CB 1.441 30 residues pruned to eliminate duplicates Z: 33 24.892 1.986 0.616 0.587 0.938 0.562 CA 1.344 33 residues pruned to eliminate duplicates Z: 32 23.705 1.998 0.652 0.612 0.903 0.484 CA 1.285 30 residues pruned to eliminate duplicates Z: 17 27.415 2.175 0.582 0.926 0.938 0.562 CA 1.490 17 residues pruned to eliminate duplicates Z: 35 27.323 1.971 0.817 0.592 0.882 0.471 CB 1.359 35 residues pruned to eliminate duplicates Z: 35 25.660 1.985 0.671 0.584 0.882 0.529 CB 1.387 35 residues pruned to eliminate duplicates Z: 36 23.844 1.932 0.612 0.604 0.857 0.514 CB 1.368 35 residues pruned to eliminate duplicates Z: 19 33.746 2.144 0.874 0.885 1.000 0.389 CA 1.430 19 residues pruned to eliminate duplicates Z: 49 28.278 1.917 0.569 0.578 0.917 0.562 CB 1.373 54 residues pruned to eliminate duplicates Z: 19 38.935 2.127 1.071 0.927 1.000 0.389 CA 1.460 19 residues pruned to eliminate duplicates Z: 35 24.375 1.901 0.751 0.600 0.882 0.441 CA 1.294 35 residues pruned to eliminate duplicates Z: 34 28.941 1.973 0.795 0.637 0.909 0.485 CA 1.377 34 residues pruned to eliminate duplicates Z: 33 29.407 1.987 0.842 0.672 0.875 0.375 CB 1.385 33 residues pruned to eliminate duplicates Z: 54 25.336 1.864 0.636 0.488 0.849 0.491 CB 1.360 54 residues pruned to eliminate duplicates Z: 33 25.511 1.972 0.711 0.639 0.875 0.438 CA 1.341 33 residues pruned to eliminate duplicates Z: 32 28.332 2.031 0.704 0.619 0.903 0.355 CA 1.456 32 residues pruned to eliminate duplicates Z: 30 22.269 2.002 0.645 0.654 0.793 0.414 CA 1.372 30 residues pruned to eliminate duplicates Z: 33 30.121 1.987 0.879 0.619 0.906 0.406 CB 1.406 33 residues pruned to eliminate duplicates Z: 28 29.589 2.062 0.757 0.713 0.963 0.519 CA 1.345 28 residues pruned to eliminate duplicates Z: 33 26.931 2.011 0.796 0.598 0.906 0.531 CA 1.325 33 residues pruned to eliminate duplicates Z: 34 29.204 1.979 0.809 0.617 0.939 0.545 CA 1.353 33 residues pruned to eliminate duplicates Z: 7 5.299 1.837 0.171 0.375 1.000 0.333 CA 1.149 7 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 6 E: 11 F: 11 G: 13 H: 50 I: 12 J: 51 CC for partial structure against native data = 36.60 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.302, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.350, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.413, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.414, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.421, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.423, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.427, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.429, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.432, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.433, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1440 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 273 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 22.749 2.074 0.489 0.862 0.875 0.375 CB 1.545 B: 18 24.689 2.031 0.605 0.868 0.941 0.824 CA 1.426 17 residues pruned to eliminate duplicates C: 11 11.901 1.738 0.495 0.797 0.900 0.700 CB 1.240 D: 16 33.962 2.169 0.830 0.904 1.000 0.667 CA 1.575 18 residues pruned to eliminate duplicates E: 26 17.928 1.918 0.645 0.586 0.840 0.480 CB 1.246 F: 19 23.107 1.965 0.531 0.900 1.000 0.778 CA 1.293 17 residues pruned to eliminate duplicates G: 17 35.722 2.080 1.016 0.933 0.938 0.562 CA 1.586 18 residues pruned to eliminate duplicates H: 9 7.715 1.782 0.373 0.763 0.875 0.500 CB 1.009 9 residues pruned to eliminate duplicates I: 12 11.375 1.792 0.786 0.473 0.909 0.636 CB 1.211 12 residues pruned to eliminate duplicates J: 24 17.915 1.895 0.411 0.570 0.913 0.565 CB 1.431 10 residues pruned to eliminate duplicates K: 38 28.712 2.032 0.656 0.529 0.865 0.486 CB 1.575 18 residues pruned to eliminate duplicates L: 6 12.644 1.898 0.450 0.815 1.000 1.000 CB 1.563 M: 18 28.694 2.044 0.689 0.878 1.000 0.647 CA 1.463 18 residues pruned to eliminate duplicates N: 19 33.247 2.065 0.918 0.901 0.944 0.444 CA 1.495 19 residues pruned to eliminate duplicates O: 20 28.932 2.017 0.782 0.833 0.947 0.474 CB 1.463 P: 18 25.781 2.059 0.585 0.877 0.941 0.765 CA 1.478 18 residues pruned to eliminate duplicates Q: 17 12.744 1.825 0.299 0.821 0.938 0.750 CB 1.086 17 residues pruned to eliminate duplicates R: 19 27.358 2.080 0.634 0.919 1.000 0.667 CA 1.338 19 residues pruned to eliminate duplicates S: 9 14.299 1.788 0.677 0.859 1.000 0.750 CB 1.241 11 residues pruned to eliminate duplicates T: 19 29.382 2.057 0.749 0.936 0.944 0.444 CA 1.420 21 residues pruned to eliminate duplicates U: 18 27.390 2.030 0.675 0.878 1.000 0.824 CA 1.417 18 residues pruned to eliminate duplicates V: 18 35.435 2.053 0.949 0.904 0.941 0.529 CA 1.626 18 residues pruned to eliminate duplicates W: 23 21.839 1.973 0.604 0.606 1.000 0.500 CB 1.331 21 residues pruned to eliminate duplicates X: 6 8.337 1.633 0.439 0.782 1.000 0.800 N 1.238 Y: 8 12.822 1.881 0.879 0.586 1.000 0.714 CB 1.263 Z: 13 25.937 2.198 0.621 0.938 1.000 0.667 CA 1.461 13 residues pruned to eliminate duplicates Z: 15 13.374 1.824 0.577 0.746 0.929 0.714 CB 1.074 15 residues pruned to eliminate duplicates Z: 6 6.134 1.831 0.137 0.802 1.000 1.000 CB 1.012 6 residues pruned to eliminate duplicates Z: 13 15.324 1.893 0.678 0.812 0.917 0.750 CB 1.158 13 residues pruned to eliminate duplicates Z: 18 27.992 2.152 0.591 0.916 1.000 0.882 CA 1.401 18 residues pruned to eliminate duplicates Z: 12 16.176 1.942 0.348 0.903 1.000 0.545 CA 1.328 Z: 19 25.851 2.042 0.663 0.936 0.944 0.833 CA 1.323 19 residues pruned to eliminate duplicates Z: 18 36.849 2.045 0.976 0.934 1.000 0.412 CA 1.543 18 residues pruned to eliminate duplicates Z: 14 12.732 2.147 0.433 0.429 0.846 0.385 CB 1.461 14 residues pruned to eliminate duplicates Z: 10 9.856 1.808 0.667 0.542 0.778 0.667 CB 1.345 Z: 11 12.458 1.822 0.328 0.882 1.000 0.700 CA 1.177 Z: 55 34.362 1.919 0.655 0.608 0.944 0.648 CB 1.407 27 residues pruned to eliminate duplicates Z: 11 9.461 1.707 0.727 0.493 0.800 0.600 CA 1.277 10 residues pruned to eliminate duplicates Z: 10 11.260 1.751 0.798 0.632 1.000 0.667 CA 1.054 11 residues pruned to eliminate duplicates Z: 12 15.712 1.926 0.359 0.923 1.000 0.727 CB 1.273 12 residues pruned to eliminate duplicates Z: 14 22.778 2.038 0.930 0.902 0.923 0.692 CA 1.242 14 residues pruned to eliminate duplicates Z: 16 9.576 1.866 0.398 0.389 0.733 0.533 CB 1.454 Z: 10 14.781 1.945 0.660 0.560 0.889 0.556 CB 1.620 10 residues pruned to eliminate duplicates Z: 15 15.142 1.733 0.401 0.876 1.000 0.643 CB 1.212 14 residues pruned to eliminate duplicates Z: 18 38.995 2.124 1.094 0.950 1.000 0.471 CA 1.466 30 residues pruned to eliminate duplicates Z: 19 9.758 1.976 0.220 0.398 0.778 0.389 CB 1.367 19 residues pruned to eliminate duplicates Z: 12 5.537 1.636 0.216 0.569 0.909 0.545 CB 0.864 12 residues pruned to eliminate duplicates Z: 12 14.534 2.108 0.207 0.896 1.000 0.909 CA 1.234 12 residues pruned to eliminate duplicates Z: 19 36.395 2.074 0.958 0.915 1.000 0.611 CA 1.494 19 residues pruned to eliminate duplicates Z: 6 3.117 1.834 0.125 0.410 0.600 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 9 13.137 1.815 0.603 0.700 1.000 1.000 CA 1.330 10 residues pruned to eliminate duplicates Z: 7 9.001 1.740 0.769 0.634 0.833 0.667 CB 1.264 Z: 19 37.518 1.939 1.081 0.916 1.000 0.556 C 1.548 19 residues pruned to eliminate duplicates Z: 6 9.829 1.911 0.516 0.538 1.000 0.800 N 1.462 6 residues pruned to eliminate duplicates Z: 16 26.281 2.150 0.661 0.890 0.867 0.600 CA 1.577 16 residues pruned to eliminate duplicates Z: 8 7.865 1.847 0.194 0.550 1.000 0.714 CB 1.284 8 residues pruned to eliminate duplicates Z: 12 19.514 1.901 0.851 0.921 1.000 0.636 CB 1.177 12 residues pruned to eliminate duplicates Z: 15 17.950 1.752 0.607 0.907 1.000 0.786 CA 1.211 15 residues pruned to eliminate duplicates Z: 24 17.703 1.817 0.577 0.579 0.870 0.652 CA 1.373 25 residues pruned to eliminate duplicates Z: 11 14.537 2.018 0.581 0.613 1.000 0.800 CB 1.294 17 residues pruned to eliminate duplicates Z: 16 37.319 2.126 0.962 0.920 1.000 0.533 CA 1.626 16 residues pruned to eliminate duplicates Z: 7 6.083 1.492 0.418 0.797 0.833 0.500 CB 1.086 Z: 33 33.509 2.021 0.945 0.630 0.875 0.344 CB 1.523 24 residues pruned to eliminate duplicates Z: 11 4.967 1.669 0.319 0.332 0.800 0.500 CB 1.073 11 residues pruned to eliminate duplicates Z: 17 31.359 2.131 0.761 0.920 0.938 0.562 CA 1.569 17 residues pruned to eliminate duplicates Z: 9 8.334 1.753 0.253 0.388 1.000 0.250 CB 1.511 Z: 13 11.391 1.705 0.410 0.841 0.917 0.750 CA 1.113 13 residues pruned to eliminate duplicates Z: 12 12.679 1.851 0.325 0.898 0.909 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 9 11.211 1.701 0.954 0.605 0.750 0.750 CB 1.439 9 residues pruned to eliminate duplicates Z: 8 8.852 1.575 0.614 0.697 1.000 0.714 N 1.100 Z: 9 8.460 1.818 0.476 0.651 0.875 0.875 CB 1.107 9 residues pruned to eliminate duplicates Z: 9 13.324 1.944 0.523 0.616 1.000 0.625 CB 1.426 8 residues pruned to eliminate duplicates Z: 6 7.658 1.864 0.012 0.822 1.000 0.600 CB 1.374 6 residues pruned to eliminate duplicates Z: 13 35.849 2.127 1.201 0.917 1.000 0.750 CA 1.560 13 residues pruned to eliminate duplicates Z: 11 14.603 1.843 0.485 0.884 1.000 0.900 CB 1.219 11 residues pruned to eliminate duplicates Z: 19 12.028 1.954 0.432 0.348 0.833 0.611 CA 1.433 19 residues pruned to eliminate duplicates Z: 17 20.441 1.936 0.896 0.815 0.875 0.625 CB 1.210 30 residues pruned to eliminate duplicates Z: 17 8.549 1.717 0.349 0.432 0.812 0.562 CA 1.218 17 residues pruned to eliminate duplicates Z: 14 10.463 1.634 0.114 0.886 1.000 0.923 CA 1.149 12 residues pruned to eliminate duplicates Z: 10 12.103 1.748 1.035 0.792 0.778 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 13 12.659 2.037 0.197 0.928 1.000 1.000 CA 1.049 13 residues pruned to eliminate duplicates Z: 8 12.842 1.707 0.667 0.813 1.000 0.857 CB 1.299 8 residues pruned to eliminate duplicates Z: 11 11.984 1.824 0.332 0.863 1.000 0.500 CB 1.145 11 residues pruned to eliminate duplicates Z: 13 9.218 1.675 0.325 0.818 0.917 0.417 CB 0.992 13 residues pruned to eliminate duplicates Z: 11 9.598 1.709 0.465 0.588 0.900 0.700 CB 1.237 10 residues pruned to eliminate duplicates Z: 6 8.353 1.861 -0.011 0.801 1.000 0.800 N 1.560 6 residues pruned to eliminate duplicates Z: 18 22.925 2.082 0.576 0.905 1.000 0.824 CA 1.206 18 residues pruned to eliminate duplicates Z: 6 5.275 1.748 -0.138 0.761 1.000 0.800 CA 1.242 6 residues pruned to eliminate duplicates Z: 13 12.135 1.887 0.149 0.914 0.917 0.833 CA 1.246 13 residues pruned to eliminate duplicates Z: 13 15.558 1.888 0.334 0.946 1.000 1.000 CB 1.234 13 residues pruned to eliminate duplicates Z: 13 12.553 1.669 0.767 0.827 0.917 0.667 CB 1.010 13 residues pruned to eliminate duplicates Z: 7 6.325 1.449 0.599 0.694 0.833 0.667 C 1.120 7 residues pruned to eliminate duplicates Z: 11 14.440 1.805 0.727 0.911 0.900 0.700 CA 1.153 11 residues pruned to eliminate duplicates Z: 15 17.920 1.753 0.589 0.864 1.000 0.571 CB 1.261 15 residues pruned to eliminate duplicates Z: 9 6.202 1.674 0.747 0.406 0.625 0.375 N 1.324 10 residues pruned to eliminate duplicates Z: 8 3.756 1.363 0.400 0.562 0.714 0.571 CA 0.980 8 residues pruned to eliminate duplicates Z: 10 14.260 1.835 0.585 0.907 1.000 0.778 CA 1.161 10 residues pruned to eliminate duplicates Z: 6 5.080 1.612 0.599 0.681 0.800 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 22 28.834 2.063 0.690 0.660 1.000 0.619 CB 1.556 22 residues pruned to eliminate duplicates Z: 6 2.770 1.565 -0.099 0.569 0.800 0.600 N 1.027 6 residues pruned to eliminate duplicates Z: 11 8.651 2.086 0.257 0.486 0.800 0.500 CB 1.323 11 residues pruned to eliminate duplicates Z: 13 14.764 1.870 0.291 0.908 1.000 0.583 CA 1.253 13 residues pruned to eliminate duplicates Z: 6 13.407 2.163 0.236 0.755 1.000 0.800 CA 1.787 6 residues pruned to eliminate duplicates Z: 11 14.200 1.963 0.748 0.533 0.900 0.700 CB 1.407 11 residues pruned to eliminate duplicates Z: 8 11.980 1.859 0.796 0.666 0.857 0.857 C 1.357 10 residues pruned to eliminate duplicates Z: 7 6.325 1.556 0.358 0.533 1.000 0.833 CB 1.183 7 residues pruned to eliminate duplicates Z: 19 13.436 1.979 0.490 0.308 0.889 0.389 CB 1.496 19 residues pruned to eliminate duplicates Z: 10 10.378 1.745 0.249 0.692 0.889 0.778 N 1.498 10 residues pruned to eliminate duplicates Z: 6 5.492 1.409 0.310 0.771 1.000 1.000 O 1.047 6 residues pruned to eliminate duplicates Z: 9 7.179 1.887 0.153 0.355 1.000 0.375 CB 1.364 9 residues pruned to eliminate duplicates Z: 14 12.962 1.838 0.693 0.801 0.846 0.692 CB 1.049 14 residues pruned to eliminate duplicates Z: 8 9.523 1.618 0.727 0.768 1.000 0.857 N 1.016 Z: 24 23.523 1.766 0.950 0.585 1.000 0.696 CB 1.313 24 residues pruned to eliminate duplicates Z: 14 13.294 1.799 0.581 0.773 0.923 0.615 CB 1.104 14 residues pruned to eliminate duplicates Z: 6 10.437 1.904 0.598 0.546 1.000 0.800 N 1.467 6 residues pruned to eliminate duplicates Z: 12 12.410 1.807 0.214 0.889 1.000 0.909 CB 1.228 11 residues pruned to eliminate duplicates Z: 24 18.994 1.860 0.544 0.570 0.913 0.652 CB 1.411 24 residues pruned to eliminate duplicates Z: 9 11.767 1.893 0.399 0.650 0.875 0.625 CA 1.561 9 residues pruned to eliminate duplicates Z: 7 2.783 1.449 0.147 0.368 0.667 0.500 CB 1.182 5 residues pruned to eliminate duplicates Z: 9 3.549 1.660 0.316 0.263 0.875 0.250 CB 0.860 Z: 7 4.468 1.569 0.380 0.405 1.000 0.667 CB 0.931 Z: 8 4.624 1.776 0.376 0.252 0.714 0.571 CB 1.331 8 residues pruned to eliminate duplicates Z: 9 11.517 1.881 0.551 0.506 0.875 0.625 CA 1.586 9 residues pruned to eliminate duplicates Z: 9 10.192 1.790 0.398 0.597 1.000 0.750 CB 1.312 9 residues pruned to eliminate duplicates Z: 14 22.709 1.868 0.820 0.912 1.000 0.462 CB 1.312 15 residues pruned to eliminate duplicates Z: 36 26.618 2.031 0.589 0.611 0.886 0.486 CA 1.416 36 residues pruned to eliminate duplicates Z: 6 2.117 1.494 0.674 0.210 0.600 0.400 CA 0.888 Z: 16 16.495 1.856 0.456 0.637 1.000 0.733 CB 1.387 19 residues pruned to eliminate duplicates Z: 10 10.943 1.983 0.382 0.414 1.000 0.889 CB 1.456 10 residues pruned to eliminate duplicates Z: 21 12.230 1.692 0.919 0.576 0.900 0.800 CB 0.870 21 residues pruned to eliminate duplicates Z: 15 13.529 1.723 0.346 0.887 1.000 0.929 CA 1.124 15 residues pruned to eliminate duplicates Z: 8 4.342 1.558 0.390 0.538 0.714 0.571 N 1.022 Z: 7 8.887 1.826 0.212 0.602 1.000 0.500 CA 1.488 Z: 16 17.455 1.669 0.653 0.896 1.000 0.600 CB 1.170 16 residues pruned to eliminate duplicates Z: 7 4.687 1.494 0.388 0.666 1.000 0.667 CA 0.791 7 residues pruned to eliminate duplicates Z: 20 27.055 2.041 0.695 0.917 1.000 0.737 CA 1.265 20 residues pruned to eliminate duplicates Z: 6 3.572 1.590 0.483 0.746 0.800 0.800 CB 0.680 6 residues pruned to eliminate duplicates Z: 7 4.520 1.279 0.204 0.812 1.000 0.833 O 0.913 Z: 16 27.865 2.104 0.690 0.863 1.000 0.867 CA 1.485 16 residues pruned to eliminate duplicates Z: 13 14.000 1.826 0.985 0.804 0.833 0.500 CB 1.026 13 residues pruned to eliminate duplicates Z: 12 11.491 1.594 0.537 0.872 0.909 0.727 CB 1.134 12 residues pruned to eliminate duplicates Z: 6 2.375 1.429 -0.179 0.498 1.000 0.600 CB 0.907 Z: 8 7.378 1.691 0.579 0.501 0.857 0.714 C 1.218 8 residues pruned to eliminate duplicates Z: 14 10.248 1.735 0.401 0.717 0.846 0.615 CB 1.135 14 residues pruned to eliminate duplicates Z: 9 13.297 1.938 0.286 0.917 1.000 0.750 CB 1.332 12 residues pruned to eliminate duplicates Z: 19 9.919 1.728 0.785 0.454 0.889 0.667 CB 0.894 14 residues pruned to eliminate duplicates Z: 43 29.345 1.864 0.779 0.585 0.929 0.476 CB 1.355 43 residues pruned to eliminate duplicates Z: 6 4.500 1.700 0.149 0.463 1.000 0.600 CA 1.070 6 residues pruned to eliminate duplicates Z: 6 5.296 1.743 1.058 0.475 0.800 0.600 CB 0.846 6 residues pruned to eliminate duplicates Z: 12 8.156 1.847 0.513 0.355 0.909 0.455 CA 1.133 12 residues pruned to eliminate duplicates Z: 32 13.764 1.610 0.730 0.442 0.774 0.581 CB 1.217 32 residues pruned to eliminate duplicates Z: 6 5.746 1.621 0.346 0.527 0.800 0.600 O 1.433 Z: 17 30.196 2.001 1.037 0.837 0.938 0.562 CA 1.478 17 residues pruned to eliminate duplicates Z: 6 3.657 1.253 0.302 0.643 1.000 0.800 N 0.877 Z: 7 3.087 1.558 0.114 0.349 0.667 0.500 CB 1.283 Z: 10 15.064 1.856 0.575 0.916 1.000 0.556 CB 1.213 11 residues pruned to eliminate duplicates Z: 11 7.455 1.757 0.402 0.372 0.800 0.600 CB 1.371 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 5.971 1.463 0.456 0.570 0.900 0.500 N 0.921 6 residues pruned to eliminate duplicates Z: 7 8.993 1.785 0.381 0.825 0.833 0.833 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 11.234 1.915 0.362 0.830 1.000 1.000 CB 1.448 6 residues pruned to eliminate duplicates Z: 6 10.914 1.883 0.511 0.754 1.000 0.400 CB 1.367 6 residues pruned to eliminate duplicates Z: 7 10.023 1.740 0.544 0.823 0.833 0.667 CB 1.382 7 residues pruned to eliminate duplicates Z: 13 15.784 1.917 0.380 0.900 1.000 0.750 CB 1.231 13 residues pruned to eliminate duplicates Z: 14 17.962 1.874 0.525 0.891 1.000 0.538 CB 1.253 14 residues pruned to eliminate duplicates Z: 14 20.127 1.862 0.591 0.917 1.000 0.615 CB 1.329 14 residues pruned to eliminate duplicates Z: 17 16.369 1.787 0.678 0.800 0.938 0.688 CB 1.120 17 residues pruned to eliminate duplicates Z: 15 14.155 1.794 0.517 0.792 0.857 0.429 CB 1.256 15 residues pruned to eliminate duplicates Z: 45 26.978 1.830 0.683 0.643 0.932 0.523 CB 1.240 45 residues pruned to eliminate duplicates Z: 18 11.140 1.643 0.651 0.699 0.765 0.412 CB 1.086 18 residues pruned to eliminate duplicates Z: 15 20.558 1.804 0.662 0.924 1.000 0.714 CB 1.288 15 residues pruned to eliminate duplicates Z: 63 30.992 1.926 0.599 0.599 0.887 0.500 CA 1.311 63 residues pruned to eliminate duplicates Z: 13 12.366 1.849 0.785 0.489 0.917 0.667 CB 1.193 13 residues pruned to eliminate duplicates Z: 11 16.576 2.043 0.914 0.646 0.900 0.700 CB 1.299 18 residues pruned to eliminate duplicates Z: 6 6.534 1.594 0.733 0.484 1.000 0.800 CA 1.076 Z: 12 11.980 1.739 0.558 0.811 0.909 0.455 CA 1.118 11 residues pruned to eliminate duplicates Z: 12 10.866 1.754 0.189 0.889 1.000 0.636 CA 1.130 12 residues pruned to eliminate duplicates Z: 27 14.165 1.854 0.216 0.533 0.923 0.538 CA 1.292 25 residues pruned to eliminate duplicates Z: 11 13.268 1.823 0.453 0.909 1.000 0.700 CB 1.124 11 residues pruned to eliminate duplicates Z: 11 12.538 1.740 0.625 0.811 0.900 0.400 CA 1.188 11 residues pruned to eliminate duplicates Z: 31 16.355 1.853 0.484 0.476 0.800 0.533 CB 1.390 31 residues pruned to eliminate duplicates Z: 32 19.726 1.927 0.575 0.513 0.871 0.516 CB 1.323 32 residues pruned to eliminate duplicates Z: 26 16.950 1.841 0.605 0.517 0.840 0.440 CA 1.342 26 residues pruned to eliminate duplicates Z: 31 18.218 1.884 0.533 0.539 0.867 0.533 CB 1.280 31 residues pruned to eliminate duplicates Z: 23 15.609 1.839 0.504 0.605 0.864 0.682 CB 1.261 23 residues pruned to eliminate duplicates Z: 33 16.783 1.886 0.356 0.478 0.969 0.531 CB 1.225 33 residues pruned to eliminate duplicates Z: 37 26.959 2.050 0.618 0.553 0.889 0.444 CB 1.448 37 residues pruned to eliminate duplicates Z: 19 11.377 1.994 0.403 0.319 0.833 0.444 CA 1.404 19 residues pruned to eliminate duplicates Z: 36 25.803 2.057 0.581 0.589 0.829 0.514 CA 1.487 36 residues pruned to eliminate duplicates Z: 37 28.290 2.063 0.537 0.557 0.917 0.556 CA 1.534 37 residues pruned to eliminate duplicates Z: 36 27.649 2.056 0.535 0.568 0.914 0.686 CA 1.517 36 residues pruned to eliminate duplicates Z: 36 28.297 2.072 0.572 0.591 0.914 0.600 CA 1.472 36 residues pruned to eliminate duplicates Z: 36 30.207 2.055 0.676 0.596 0.886 0.629 CB 1.528 36 residues pruned to eliminate duplicates Z: 20 29.141 2.025 0.992 0.787 0.895 0.579 CA 1.440 20 residues pruned to eliminate duplicates Z: 17 37.011 2.174 0.995 0.885 1.000 0.688 CA 1.541 17 residues pruned to eliminate duplicates Z: 28 25.113 1.963 0.785 0.639 0.815 0.519 CA 1.486 28 residues pruned to eliminate duplicates Z: 25 23.673 1.911 0.794 0.638 0.958 0.458 CA 1.293 25 residues pruned to eliminate duplicates Z: 20 28.619 2.027 0.838 0.781 0.947 0.684 CA 1.451 20 residues pruned to eliminate duplicates Z: 19 27.404 2.038 0.798 0.821 1.000 0.611 CA 1.334 19 residues pruned to eliminate duplicates Z: 36 30.312 2.036 0.702 0.557 0.886 0.514 CB 1.579 36 residues pruned to eliminate duplicates Z: 19 34.409 2.082 1.107 0.815 0.944 0.556 CA 1.489 19 residues pruned to eliminate duplicates Z: 20 28.381 1.996 0.922 0.743 0.895 0.579 CB 1.526 20 residues pruned to eliminate duplicates Z: 48 32.973 1.996 0.628 0.618 0.894 0.511 CB 1.482 48 residues pruned to eliminate duplicates Z: 36 28.980 2.060 0.647 0.596 0.857 0.343 CB 1.537 36 residues pruned to eliminate duplicates Z: 19 33.017 2.048 1.000 0.789 0.944 0.444 CB 1.562 19 residues pruned to eliminate duplicates Z: 17 27.166 2.033 0.983 0.863 0.875 0.500 CA 1.413 17 residues pruned to eliminate duplicates Z: 28 23.827 1.983 0.843 0.538 0.815 0.370 CA 1.483 28 residues pruned to eliminate duplicates Z: 20 34.653 2.032 1.134 0.728 0.947 0.526 CA 1.576 20 residues pruned to eliminate duplicates Z: 39 25.534 1.894 0.732 0.519 0.842 0.368 CB 1.472 39 residues pruned to eliminate duplicates Z: 44 31.776 2.054 0.614 0.583 0.860 0.488 CB 1.569 66 residues pruned to eliminate duplicates Z: 6 3.220 1.602 0.251 0.346 1.000 0.400 CA 0.849 6 residues pruned to eliminate duplicates Z: 31 22.228 1.875 0.770 0.513 0.900 0.567 CB 1.341 43 residues pruned to eliminate duplicates Z: 10 10.618 1.776 0.663 0.554 0.778 0.556 CA 1.462 10 residues pruned to eliminate duplicates Z: 12 11.499 1.875 0.523 0.500 0.909 0.636 CA 1.336 12 residues pruned to eliminate duplicates Z: 12 11.891 1.760 0.431 0.530 0.909 0.545 C 1.521 12 residues pruned to eliminate duplicates Z: 25 21.835 2.010 0.616 0.668 0.917 0.625 CB 1.282 25 residues pruned to eliminate duplicates Z: 12 9.812 1.861 0.617 0.442 0.727 0.545 CA 1.434 12 residues pruned to eliminate duplicates Z: 26 24.926 1.954 0.687 0.703 0.880 0.600 CB 1.428 26 residues pruned to eliminate duplicates Z: 26 17.694 1.933 0.729 0.564 0.760 0.560 CB 1.310 26 residues pruned to eliminate duplicates Z: 15 17.812 1.994 0.587 0.786 0.929 0.643 CB 1.260 15 residues pruned to eliminate duplicates Z: 18 10.366 1.859 0.516 0.578 0.824 0.471 CB 1.005 18 residues pruned to eliminate duplicates Z: 9 11.990 2.059 0.409 0.670 1.000 0.750 CB 1.248 9 residues pruned to eliminate duplicates Z: 12 17.165 2.092 0.405 0.784 0.909 0.727 CA 1.508 12 residues pruned to eliminate duplicates Z: 18 11.194 1.813 0.754 0.582 0.824 0.647 CB 0.958 18 residues pruned to eliminate duplicates Z: 17 14.860 1.865 0.904 0.625 0.875 0.688 CB 1.063 17 residues pruned to eliminate duplicates Z: 21 17.205 1.960 0.662 0.664 0.900 0.550 CB 1.127 21 residues pruned to eliminate duplicates Z: 15 17.485 1.903 0.846 0.801 0.857 0.643 CB 1.193 15 residues pruned to eliminate duplicates Z: 17 17.688 2.024 0.769 0.744 0.875 0.750 CB 1.135 17 residues pruned to eliminate duplicates Z: 24 20.568 1.920 0.635 0.649 0.957 0.522 CB 1.243 24 residues pruned to eliminate duplicates Z: 22 20.031 1.946 0.890 0.681 0.952 0.571 CB 1.057 22 residues pruned to eliminate duplicates Z: 21 19.222 1.914 0.786 0.728 0.950 0.550 CB 1.078 21 residues pruned to eliminate duplicates Z: 17 18.112 1.927 0.724 0.741 1.000 0.375 CB 1.098 17 residues pruned to eliminate duplicates Z: 18 9.659 1.913 0.246 0.396 0.824 0.471 CB 1.333 18 residues pruned to eliminate duplicates Z: 38 25.928 2.012 0.736 0.557 0.811 0.568 CB 1.424 38 residues pruned to eliminate duplicates Z: 18 12.026 2.062 0.352 0.340 0.882 0.529 CB 1.412 18 residues pruned to eliminate duplicates Z: 37 29.861 2.061 0.619 0.560 0.917 0.528 CA 1.535 37 residues pruned to eliminate duplicates Z: 38 27.271 2.027 0.692 0.560 0.892 0.541 CA 1.383 38 residues pruned to eliminate duplicates Z: 38 28.025 2.036 0.607 0.546 0.892 0.459 CB 1.509 38 residues pruned to eliminate duplicates Z: 21 10.426 1.891 0.362 0.358 0.800 0.400 CA 1.319 21 residues pruned to eliminate duplicates Z: 33 29.325 2.123 0.632 0.609 0.875 0.500 CB 1.541 33 residues pruned to eliminate duplicates Z: 19 10.551 2.031 0.240 0.384 0.833 0.500 CB 1.341 19 residues pruned to eliminate duplicates Z: 36 29.155 2.080 0.610 0.572 0.886 0.514 CA 1.550 36 residues pruned to eliminate duplicates Z: 32 22.445 1.781 0.595 0.611 0.968 0.548 CB 1.320 32 residues pruned to eliminate duplicates Z: 21 10.961 1.718 0.505 0.407 0.850 0.550 CA 1.229 21 residues pruned to eliminate duplicates Z: 24 20.772 1.743 0.691 0.591 0.957 0.652 CA 1.408 24 residues pruned to eliminate duplicates Z: 20 21.679 1.853 0.618 0.686 1.000 0.368 CB 1.398 20 residues pruned to eliminate duplicates Z: 22 22.318 1.832 0.750 0.665 0.952 0.667 CB 1.369 22 residues pruned to eliminate duplicates Z: 29 22.337 1.888 0.677 0.589 0.857 0.357 CB 1.428 29 residues pruned to eliminate duplicates Z: 16 20.877 1.901 0.856 0.667 0.933 0.667 CB 1.402 16 residues pruned to eliminate duplicates Z: 9 7.403 1.883 0.361 0.290 0.875 0.375 N 1.477 9 residues pruned to eliminate duplicates Z: 22 18.980 1.783 0.646 0.529 0.952 0.619 CA 1.440 22 residues pruned to eliminate duplicates Z: 21 20.143 1.862 0.726 0.551 0.950 0.650 CB 1.404 21 residues pruned to eliminate duplicates Z: 18 20.160 1.858 0.877 0.570 0.882 0.647 CB 1.485 18 residues pruned to eliminate duplicates Z: 49 31.364 1.927 0.603 0.668 0.896 0.688 CA 1.400 49 residues pruned to eliminate duplicates Z: 17 24.227 1.901 0.985 0.611 1.000 0.625 CB 1.444 17 residues pruned to eliminate duplicates Z: 20 24.391 1.886 0.945 0.613 0.947 0.474 CB 1.446 20 residues pruned to eliminate duplicates Z: 21 16.064 1.913 0.661 0.467 0.800 0.450 CB 1.461 21 residues pruned to eliminate duplicates Z: 47 27.658 1.885 0.705 0.555 0.848 0.565 CB 1.419 47 residues pruned to eliminate duplicates Z: 47 31.686 1.999 0.587 0.589 0.935 0.587 CA 1.447 47 residues pruned to eliminate duplicates Z: 45 32.715 2.044 0.647 0.618 0.909 0.705 CB 1.442 45 residues pruned to eliminate duplicates Z: 9 7.086 1.913 0.537 0.376 0.875 0.125 CB 1.110 9 residues pruned to eliminate duplicates Z: 36 26.178 2.005 0.532 0.628 0.886 0.714 CB 1.442 36 residues pruned to eliminate duplicates Z: 9 6.570 1.789 0.610 0.329 0.875 0.375 CA 1.112 9 residues pruned to eliminate duplicates Z: 11 4.306 1.697 0.354 0.350 0.800 0.300 CB 0.872 11 residues pruned to eliminate duplicates Z: 34 27.289 2.000 0.523 0.637 1.000 0.576 CA 1.372 34 residues pruned to eliminate duplicates Z: 32 25.687 2.040 0.561 0.618 0.903 0.548 CA 1.436 32 residues pruned to eliminate duplicates Z: 30 24.933 2.058 0.525 0.657 0.862 0.552 CA 1.479 30 residues pruned to eliminate duplicates Z: 30 27.348 2.073 0.451 0.711 0.966 0.586 CB 1.444 30 residues pruned to eliminate duplicates Z: 31 26.977 2.056 0.671 0.638 0.933 0.500 CA 1.350 31 residues pruned to eliminate duplicates Z: 31 27.513 2.019 0.629 0.670 0.900 0.500 CB 1.451 31 residues pruned to eliminate duplicates Z: 35 28.691 2.021 0.690 0.640 0.912 0.471 CB 1.385 35 residues pruned to eliminate duplicates Z: 27 25.223 2.060 0.566 0.734 0.846 0.538 CB 1.468 27 residues pruned to eliminate duplicates Z: 29 28.320 2.015 0.702 0.669 1.000 0.464 CA 1.334 29 residues pruned to eliminate duplicates Z: 28 27.748 2.052 0.725 0.680 0.852 0.481 CA 1.501 28 residues pruned to eliminate duplicates Z: 30 31.663 2.087 0.679 0.666 0.966 0.483 CA 1.490 30 residues pruned to eliminate duplicates Z: 34 32.662 1.991 0.803 0.646 0.939 0.455 CB 1.472 34 residues pruned to eliminate duplicates Z: 32 26.986 2.042 0.733 0.645 0.806 0.355 CB 1.483 32 residues pruned to eliminate duplicates Z: 43 36.601 1.918 0.859 0.649 0.976 0.452 CB 1.412 43 residues pruned to eliminate duplicates Z: 31 29.016 1.988 0.744 0.665 0.900 0.367 CB 1.458 31 residues pruned to eliminate duplicates Z: 28 33.051 2.083 0.982 0.707 0.889 0.370 CB 1.436 28 residues pruned to eliminate duplicates Z: 23 33.900 2.074 1.012 0.743 0.955 0.227 CA 1.460 23 residues pruned to eliminate duplicates Z: 17 21.560 2.078 0.826 0.687 0.812 0.500 CB 1.473 17 residues pruned to eliminate duplicates Z: 30 28.405 2.047 0.685 0.687 0.897 0.414 CA 1.437 30 residues pruned to eliminate duplicates Z: 39 22.644 1.915 0.598 0.535 0.842 0.289 CB 1.377 39 residues pruned to eliminate duplicates Z: 24 25.531 2.086 0.760 0.755 0.826 0.391 CB 1.399 24 residues pruned to eliminate duplicates Z: 21 25.757 2.057 0.772 0.754 0.850 0.600 CA 1.482 21 residues pruned to eliminate duplicates Z: 49 29.359 1.930 0.642 0.558 0.917 0.458 CB 1.379 49 residues pruned to eliminate duplicates Z: 9 5.832 1.847 0.293 0.407 0.750 0.375 CA 1.270 9 residues pruned to eliminate duplicates Z: 33 28.641 2.002 0.797 0.614 0.938 0.531 CA 1.348 33 residues pruned to eliminate duplicates Z: 35 31.353 2.001 0.689 0.618 1.000 0.500 CB 1.423 35 residues pruned to eliminate duplicates 176 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 65 D: 6 E: 16 F: 73 CC for partial structure against native data = 37.61 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.299, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.346, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.408, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.410, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.415, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.418, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.422, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.424, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.427, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.428, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1472 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 287 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 34.943 1.983 1.065 0.908 1.000 0.647 CA 1.470 B: 14 10.481 1.741 0.625 0.459 0.769 0.538 CA 1.392 C: 17 29.045 2.059 0.655 0.894 1.000 0.750 CA 1.529 17 residues pruned to eliminate duplicates D: 18 36.844 2.029 1.040 0.886 1.000 0.471 CA 1.558 18 residues pruned to eliminate duplicates E: 14 13.822 1.926 0.568 0.912 0.923 0.769 CB 0.974 F: 12 16.033 1.889 0.545 0.857 0.909 0.455 CA 1.342 G: 30 20.091 1.901 0.731 0.610 0.862 0.621 CB 1.185 25 residues pruned to eliminate duplicates H: 13 15.314 1.850 0.763 0.817 0.833 0.583 CB 1.235 13 residues pruned to eliminate duplicates I: 17 24.399 2.064 0.584 0.936 1.000 0.938 CA 1.299 J: 14 14.089 1.857 0.453 0.774 0.846 0.462 CB 1.344 12 residues pruned to eliminate duplicates K: 12 14.416 1.917 0.599 0.906 1.000 0.818 CB 1.008 12 residues pruned to eliminate duplicates L: 18 29.767 1.986 0.687 0.896 1.000 0.529 CA 1.543 18 residues pruned to eliminate duplicates M: 19 22.899 1.956 0.618 0.863 0.944 0.722 CA 1.324 19 residues pruned to eliminate duplicates N: 10 10.537 1.868 0.642 0.444 0.889 0.667 CB 1.365 O: 18 27.866 2.000 0.737 0.831 1.000 0.765 CA 1.462 18 residues pruned to eliminate duplicates P: 12 16.845 1.904 0.596 0.847 0.909 0.545 CB 1.364 14 residues pruned to eliminate duplicates Q: 10 10.721 1.786 0.574 0.574 0.889 0.889 CA 1.332 R: 13 14.247 1.844 0.281 0.870 1.000 0.667 CA 1.271 S: 19 33.475 2.081 0.935 0.892 0.944 0.667 CB 1.490 17 residues pruned to eliminate duplicates T: 19 34.914 2.076 0.931 0.927 1.000 0.722 CA 1.438 19 residues pruned to eliminate duplicates U: 18 32.230 2.052 0.850 0.916 1.000 1.000 CA 1.454 17 residues pruned to eliminate duplicates V: 13 29.050 2.183 0.819 0.945 1.000 0.917 CA 1.461 13 residues pruned to eliminate duplicates W: 16 13.654 1.856 0.458 0.746 0.867 0.600 CB 1.206 16 residues pruned to eliminate duplicates X: 7 9.305 1.822 0.264 0.789 1.000 0.667 CB 1.280 Y: 20 23.158 1.968 0.623 0.568 0.947 0.737 CA 1.643 14 residues pruned to eliminate duplicates Z: 19 33.602 2.067 0.956 0.904 1.000 0.722 CB 1.395 19 residues pruned to eliminate duplicates Z: 18 24.770 1.951 0.712 0.881 0.941 0.765 CA 1.385 18 residues pruned to eliminate duplicates Z: 8 4.475 1.802 0.506 0.389 0.571 0.429 CA 1.227 Z: 6 6.294 1.742 0.085 0.762 0.800 0.600 CB 1.474 Z: 15 18.900 1.763 0.675 0.869 1.000 0.786 CA 1.249 13 residues pruned to eliminate duplicates Z: 19 12.195 1.897 0.332 0.384 0.889 0.389 CB 1.447 Z: 19 34.705 1.993 1.061 0.892 0.944 0.611 CB 1.515 19 residues pruned to eliminate duplicates Z: 20 13.864 1.861 0.262 0.516 0.947 0.632 CB 1.407 6 residues pruned to eliminate duplicates Z: 36 27.227 2.052 0.502 0.558 0.914 0.571 CB 1.544 34 residues pruned to eliminate duplicates Z: 13 20.496 2.173 0.433 0.924 1.000 1.000 CA 1.334 13 residues pruned to eliminate duplicates Z: 17 14.462 1.843 0.216 0.627 1.000 0.750 CB 1.431 10 residues pruned to eliminate duplicates Z: 14 23.876 2.137 0.660 0.914 0.923 0.538 CA 1.430 14 residues pruned to eliminate duplicates Z: 10 10.783 1.706 0.782 0.626 1.000 1.000 CB 1.050 11 residues pruned to eliminate duplicates Z: 10 15.660 1.844 0.840 0.561 0.889 0.667 N 1.631 10 residues pruned to eliminate duplicates Z: 27 21.350 1.894 0.654 0.632 0.808 0.500 CB 1.462 24 residues pruned to eliminate duplicates Z: 11 13.154 1.849 0.718 0.607 0.900 0.500 CA 1.315 9 residues pruned to eliminate duplicates Z: 16 33.450 2.100 0.870 0.924 1.000 0.600 CA 1.544 16 residues pruned to eliminate duplicates Z: 15 17.621 1.766 0.528 0.866 1.000 0.571 CA 1.278 15 residues pruned to eliminate duplicates Z: 10 17.233 1.908 0.828 0.756 1.000 0.778 CB 1.312 10 residues pruned to eliminate duplicates Z: 16 28.022 2.120 0.638 0.914 1.000 0.733 CB 1.473 16 residues pruned to eliminate duplicates Z: 6 5.205 1.535 0.421 0.834 0.800 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 11 15.429 1.786 0.770 0.646 0.900 0.900 C 1.496 11 residues pruned to eliminate duplicates Z: 16 37.968 2.142 1.039 0.944 0.933 0.600 CA 1.665 16 residues pruned to eliminate duplicates Z: 7 5.610 1.798 0.685 0.541 0.667 0.333 CB 1.089 7 residues pruned to eliminate duplicates Z: 8 6.921 1.649 0.470 0.420 0.857 0.857 CA 1.368 8 residues pruned to eliminate duplicates Z: 12 10.935 1.731 0.694 0.594 0.909 0.455 CA 1.131 12 residues pruned to eliminate duplicates Z: 13 17.941 1.920 0.451 0.908 1.000 0.833 CB 1.321 13 residues pruned to eliminate duplicates Z: 11 8.387 1.766 0.300 0.498 1.000 0.500 CB 1.157 11 residues pruned to eliminate duplicates Z: 17 22.476 2.004 0.753 0.888 0.875 0.562 CA 1.316 17 residues pruned to eliminate duplicates Z: 16 25.722 2.028 0.735 0.886 0.933 0.667 CA 1.460 16 residues pruned to eliminate duplicates Z: 37 25.252 2.063 0.522 0.552 0.833 0.444 CA 1.529 37 residues pruned to eliminate duplicates Z: 14 16.807 1.827 0.642 0.547 1.000 0.692 CB 1.485 17 residues pruned to eliminate duplicates Z: 7 6.787 1.776 0.331 0.690 0.833 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 8 7.298 1.886 0.114 0.406 1.000 0.571 CA 1.450 8 residues pruned to eliminate duplicates Z: 16 18.553 1.730 0.684 0.863 1.000 0.533 CB 1.206 16 residues pruned to eliminate duplicates Z: 16 39.133 2.096 1.056 0.913 1.000 0.467 CB 1.659 16 residues pruned to eliminate duplicates Z: 8 4.723 1.711 0.178 0.406 0.714 0.429 CB 1.369 8 residues pruned to eliminate duplicates Z: 13 22.155 1.894 0.864 0.817 1.000 0.500 CB 1.375 13 residues pruned to eliminate duplicates Z: 6 9.589 1.939 0.374 0.721 1.000 0.400 CB 1.319 6 residues pruned to eliminate duplicates Z: 12 21.010 1.929 0.771 0.864 1.000 0.636 CB 1.360 12 residues pruned to eliminate duplicates Z: 11 12.840 1.790 0.455 0.895 1.000 0.900 CA 1.118 Z: 11 9.440 1.788 0.343 0.866 0.900 0.800 CA 1.011 11 residues pruned to eliminate duplicates Z: 10 3.438 1.694 0.206 0.228 0.667 0.556 CB 1.156 10 residues pruned to eliminate duplicates Z: 34 30.194 2.110 0.576 0.625 0.909 0.606 CB 1.544 34 residues pruned to eliminate duplicates Z: 9 12.528 1.856 0.551 0.621 1.000 0.500 CA 1.372 10 residues pruned to eliminate duplicates Z: 9 11.884 1.814 0.776 0.555 0.875 0.875 CA 1.413 9 residues pruned to eliminate duplicates Z: 6 8.160 1.824 0.291 0.627 1.000 1.000 N 1.375 6 residues pruned to eliminate duplicates Z: 14 21.779 1.907 0.684 0.887 1.000 0.615 CB 1.357 14 residues pruned to eliminate duplicates Z: 31 32.681 2.047 0.871 0.647 0.933 0.567 CB 1.456 27 residues pruned to eliminate duplicates Z: 9 15.267 1.891 0.623 0.873 1.000 0.625 CB 1.281 9 residues pruned to eliminate duplicates Z: 13 12.918 1.887 0.107 0.927 1.000 0.833 CA 1.250 13 residues pruned to eliminate duplicates Z: 8 14.221 1.988 0.653 0.569 1.000 0.857 CB 1.530 8 residues pruned to eliminate duplicates Z: 14 20.450 1.866 0.604 0.921 1.000 0.846 CB 1.334 15 residues pruned to eliminate duplicates Z: 11 9.035 1.842 0.308 0.527 0.900 0.600 CA 1.282 11 residues pruned to eliminate duplicates Z: 17 23.171 1.993 0.801 0.914 0.938 0.938 CA 1.217 17 residues pruned to eliminate duplicates Z: 13 12.754 1.842 0.166 0.896 1.000 0.750 CB 1.228 13 residues pruned to eliminate duplicates Z: 22 23.840 1.919 0.784 0.688 0.857 0.571 CB 1.493 23 residues pruned to eliminate duplicates Z: 14 17.139 1.819 0.635 0.888 1.000 0.385 CB 1.152 14 residues pruned to eliminate duplicates Z: 9 9.573 1.764 0.610 0.552 1.000 0.625 CA 1.133 9 residues pruned to eliminate duplicates Z: 6 7.164 1.620 0.368 0.638 1.000 0.400 CB 1.271 Z: 25 19.718 1.941 0.593 0.588 0.833 0.542 CB 1.436 25 residues pruned to eliminate duplicates Z: 14 14.364 1.701 0.673 0.856 0.846 0.462 CA 1.220 14 residues pruned to eliminate duplicates Z: 13 19.573 1.845 1.013 0.758 0.833 0.417 CB 1.451 13 residues pruned to eliminate duplicates Z: 11 13.025 1.924 0.519 0.676 0.900 0.800 CB 1.332 11 residues pruned to eliminate duplicates Z: 13 16.849 1.975 0.732 0.906 0.917 0.667 CB 1.103 13 residues pruned to eliminate duplicates Z: 13 14.823 1.880 0.263 0.928 1.000 0.917 CA 1.262 13 residues pruned to eliminate duplicates Z: 10 7.068 1.782 0.077 0.916 1.000 0.667 CB 0.867 9 residues pruned to eliminate duplicates Z: 13 18.331 1.736 0.823 0.781 1.000 0.333 CA 1.305 13 residues pruned to eliminate duplicates Z: 9 11.492 1.908 0.298 0.894 1.000 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 13 13.499 1.857 0.887 0.847 0.917 0.750 CB 0.901 13 residues pruned to eliminate duplicates Z: 12 19.459 1.971 0.448 0.882 1.000 0.727 CA 1.487 12 residues pruned to eliminate duplicates Z: 30 29.936 2.055 0.825 0.671 0.862 0.586 CB 1.468 30 residues pruned to eliminate duplicates Z: 17 35.231 2.077 1.005 0.909 1.000 0.625 CA 1.501 17 residues pruned to eliminate duplicates Z: 17 24.841 1.999 0.610 0.911 0.938 0.750 CA 1.459 17 residues pruned to eliminate duplicates Z: 11 14.495 1.915 0.654 0.921 0.900 0.400 CB 1.131 11 residues pruned to eliminate duplicates Z: 16 11.851 1.715 0.645 0.420 0.867 0.400 CB 1.361 11 residues pruned to eliminate duplicates Z: 15 22.051 1.818 0.901 0.905 0.929 0.714 CB 1.307 14 residues pruned to eliminate duplicates Z: 19 34.953 2.000 1.146 0.933 0.944 0.389 CB 1.418 19 residues pruned to eliminate duplicates Z: 14 16.393 1.789 0.547 0.918 1.000 0.615 CB 1.159 14 residues pruned to eliminate duplicates Z: 6 4.012 1.748 0.259 0.433 0.800 0.400 CA 1.092 6 residues pruned to eliminate duplicates Z: 8 5.458 1.697 0.125 0.520 0.714 0.714 C 1.483 8 residues pruned to eliminate duplicates Z: 10 4.308 1.559 0.389 0.304 0.778 0.444 CB 1.061 10 residues pruned to eliminate duplicates Z: 8 5.014 1.460 0.512 0.556 0.714 0.571 N 1.138 Z: 19 32.711 1.990 0.896 0.932 1.000 0.500 CB 1.427 19 residues pruned to eliminate duplicates Z: 8 6.879 1.713 0.085 0.882 1.000 0.857 CB 1.011 8 residues pruned to eliminate duplicates Z: 14 9.802 1.682 0.500 0.374 0.846 0.308 CB 1.457 14 residues pruned to eliminate duplicates 8 1.584 1.424 -0.265 0.533 0.714 0.714 CB 0.775 ? Z: 9 11.835 1.893 0.402 0.642 1.000 0.500 CB 1.381 11 residues pruned to eliminate duplicates Z: 38 26.266 1.981 0.609 0.563 0.838 0.541 CB 1.520 38 residues pruned to eliminate duplicates Z: 13 14.246 1.829 0.758 0.847 0.750 0.500 CB 1.266 13 residues pruned to eliminate duplicates Z: 13 14.600 1.895 0.324 0.919 0.917 0.750 CB 1.291 13 residues pruned to eliminate duplicates Z: 8 4.588 1.528 0.524 0.594 0.714 0.429 CB 0.953 8 residues pruned to eliminate duplicates Z: 8 4.044 1.553 0.000 0.473 0.714 0.571 CA 1.416 Z: 10 6.399 1.728 0.274 0.408 0.778 0.667 CA 1.371 10 residues pruned to eliminate duplicates Z: 8 6.030 1.441 0.352 0.768 1.000 0.429 CB 0.922 8 residues pruned to eliminate duplicates Z: 36 29.840 2.039 0.674 0.606 0.914 0.543 CA 1.461 36 residues pruned to eliminate duplicates Z: 6 2.268 1.610 0.257 0.100 0.800 0.600 CB 1.044 Z: 9 5.534 1.498 0.252 0.449 0.875 0.500 CB 1.256 Z: 9 9.351 1.841 0.315 0.846 0.875 0.750 CB 1.160 9 residues pruned to eliminate duplicates Z: 11 6.814 1.859 0.295 0.378 0.800 0.500 CB 1.274 11 residues pruned to eliminate duplicates Z: 8 10.739 1.767 0.748 0.596 1.000 0.857 CB 1.199 8 residues pruned to eliminate duplicates Z: 7 7.269 1.740 0.296 0.655 1.000 0.667 CB 1.140 Z: 9 9.863 1.801 0.569 0.606 0.875 0.750 CB 1.275 9 residues pruned to eliminate duplicates Z: 13 17.397 1.837 0.507 0.874 1.000 0.583 CB 1.321 13 residues pruned to eliminate duplicates Z: 10 10.862 1.753 0.770 0.621 0.889 0.778 CA 1.172 10 residues pruned to eliminate duplicates Z: 16 18.128 1.909 0.470 0.626 1.000 0.733 CB 1.481 14 residues pruned to eliminate duplicates Z: 33 28.645 1.982 0.789 0.667 0.875 0.625 CB 1.399 36 residues pruned to eliminate duplicates Z: 13 8.593 1.632 0.468 0.475 0.750 0.500 N 1.416 13 residues pruned to eliminate duplicates Z: 17 30.037 2.015 0.794 0.893 0.938 0.438 CA 1.592 17 residues pruned to eliminate duplicates Z: 11 14.507 1.909 0.522 0.624 1.000 0.700 CB 1.405 11 residues pruned to eliminate duplicates Z: 11 11.809 1.849 0.280 0.909 1.000 0.500 CB 1.120 11 residues pruned to eliminate duplicates Z: 12 10.190 1.898 0.124 0.864 0.909 0.909 CA 1.161 12 residues pruned to eliminate duplicates Z: 6 6.323 2.066 0.281 0.888 1.000 1.000 CA 0.770 6 residues pruned to eliminate duplicates Z: 6 2.061 1.489 -0.155 0.492 1.000 0.400 N 0.739 6 residues pruned to eliminate duplicates 7 1.911 1.578 -0.024 0.385 0.500 0.333 CB 1.145 ? Z: 6 2.417 1.444 0.568 0.410 0.600 0.600 CB 0.874 Z: 14 5.862 1.873 0.082 0.259 0.769 0.538 CB 1.373 14 residues pruned to eliminate duplicates Z: 17 23.659 2.073 0.488 0.882 1.000 0.875 CA 1.388 17 residues pruned to eliminate duplicates Z: 16 17.183 1.907 0.696 0.731 1.000 0.600 CB 1.114 16 residues pruned to eliminate duplicates Z: 12 18.933 1.851 0.773 0.912 1.000 0.273 CB 1.232 12 residues pruned to eliminate duplicates Z: 8 6.502 1.621 0.663 0.673 1.000 0.571 N 0.777 Z: 15 26.391 2.001 0.813 0.877 1.000 0.500 CA 1.412 15 residues pruned to eliminate duplicates 8 1.952 1.188 0.017 0.344 0.857 0.429 CA 0.844 ? Z: 6 5.603 1.383 0.803 0.678 1.000 0.800 CB 0.853 Z: 7 5.740 1.377 0.840 0.661 0.833 0.500 CB 0.955 7 residues pruned to eliminate duplicates Z: 16 35.281 2.146 0.953 0.918 0.933 0.600 CA 1.642 16 residues pruned to eliminate duplicates Z: 6 2.318 1.185 0.735 0.292 0.800 0.600 CB 0.796 Z: 14 16.232 1.951 0.773 0.763 1.000 0.538 CB 1.031 14 residues pruned to eliminate duplicates Z: 6 3.000 1.563 0.328 0.463 1.000 0.800 CB 0.671 Z: 10 11.870 1.854 0.404 0.920 1.000 0.556 CB 1.070 10 residues pruned to eliminate duplicates Z: 6 4.708 1.570 0.085 0.725 0.800 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 14 13.345 1.810 0.864 0.765 0.769 0.538 CB 1.127 14 residues pruned to eliminate duplicates Z: 13 11.341 1.822 0.104 0.902 1.000 1.000 CA 1.161 13 residues pruned to eliminate duplicates Z: 7 3.722 1.264 0.773 0.414 0.833 0.667 CB 0.890 Z: 7 2.549 1.611 0.088 0.326 1.000 0.500 CB 0.719 4 residues pruned to eliminate duplicates Z: 13 15.632 1.947 0.735 0.914 0.917 0.667 CB 1.030 13 residues pruned to eliminate duplicates Z: 9 6.810 1.724 0.387 0.526 0.875 0.750 CB 1.122 9 residues pruned to eliminate duplicates Z: 35 27.276 2.053 0.584 0.630 0.882 0.618 CB 1.443 35 residues pruned to eliminate duplicates Z: 10 10.572 1.739 0.613 0.624 1.000 0.667 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 9.592 1.706 0.953 0.542 0.778 0.667 CB 1.184 10 residues pruned to eliminate duplicates Z: 17 11.269 1.835 0.500 0.421 0.938 0.562 CB 1.185 17 residues pruned to eliminate duplicates Z: 25 25.228 1.910 0.804 0.613 0.917 0.708 CB 1.465 25 residues pruned to eliminate duplicates Z: 17 20.050 1.932 0.860 0.819 0.812 0.438 CB 1.302 17 residues pruned to eliminate duplicates Z: 24 21.446 1.890 0.627 0.601 0.957 0.609 CB 1.382 22 residues pruned to eliminate duplicates Z: 8 12.037 1.937 0.511 0.887 1.000 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 11 11.289 1.813 0.379 0.905 1.000 0.800 CB 1.016 11 residues pruned to eliminate duplicates Z: 6 5.139 1.684 0.353 0.698 1.000 0.600 CB 0.842 Z: 11 11.459 1.782 0.708 0.528 0.900 0.800 CB 1.287 11 residues pruned to eliminate duplicates Z: 9 8.457 1.750 0.415 0.839 0.875 0.625 CA 1.031 9 residues pruned to eliminate duplicates Z: 6 3.587 1.191 0.227 0.774 1.000 0.400 C 0.861 Z: 35 27.230 2.041 0.643 0.588 0.824 0.529 CB 1.555 35 residues pruned to eliminate duplicates Z: 12 11.462 1.655 0.744 0.568 0.909 0.636 CA 1.233 13 residues pruned to eliminate duplicates Z: 12 9.076 1.866 0.474 0.396 1.000 0.545 CB 1.110 8 residues pruned to eliminate duplicates Z: 36 27.323 1.915 0.548 0.648 0.943 0.686 CB 1.440 36 residues pruned to eliminate duplicates Z: 6 3.890 1.588 -0.285 0.774 1.000 0.800 CB 1.201 6 residues pruned to eliminate duplicates Z: 18 33.725 2.097 1.033 0.921 0.941 0.412 CB 1.435 18 residues pruned to eliminate duplicates Z: 10 8.811 1.705 0.291 0.525 1.000 0.889 CA 1.302 8 residues pruned to eliminate duplicates Z: 11 10.842 1.737 0.531 0.594 0.900 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 17 8.541 1.844 0.233 0.424 0.750 0.438 CA 1.354 17 residues pruned to eliminate duplicates Z: 24 10.931 1.760 0.474 0.377 0.826 0.522 CB 1.213 24 residues pruned to eliminate duplicates Z: 20 23.114 1.929 0.603 0.557 1.000 0.737 CB 1.622 20 residues pruned to eliminate duplicates Z: 10 9.349 1.784 0.457 0.578 1.000 0.556 CB 1.112 10 residues pruned to eliminate duplicates 6 1.631 1.343 0.055 0.372 0.600 0.600 CB 0.984 ? Z: 25 14.422 1.852 0.254 0.593 0.917 0.583 CB 1.265 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.486 1.412 0.852 0.368 0.833 0.333 CA 0.968 7 residues pruned to eliminate duplicates Z: 11 13.516 1.855 0.739 0.587 0.900 0.600 CB 1.354 11 residues pruned to eliminate duplicates Z: 9 9.232 1.863 0.685 0.528 0.750 0.750 CA 1.349 9 residues pruned to eliminate duplicates Z: 10 8.942 1.866 0.447 0.413 0.889 0.778 CA 1.360 10 residues pruned to eliminate duplicates Z: 10 12.668 1.735 0.828 0.645 1.000 0.778 CA 1.162 10 residues pruned to eliminate duplicates Z: 17 9.319 1.568 0.844 0.345 0.875 0.750 CB 1.090 16 residues pruned to eliminate duplicates Z: 7 4.635 1.355 0.748 0.430 0.833 0.500 CA 1.031 7 residues pruned to eliminate duplicates Z: 9 13.929 1.933 0.929 0.631 0.875 0.875 CB 1.334 9 residues pruned to eliminate duplicates Z: 6 3.521 1.275 0.547 0.395 1.000 1.000 C 0.892 5 residues pruned to eliminate duplicates Z: 14 16.846 1.864 0.518 0.841 0.923 0.615 CA 1.334 14 residues pruned to eliminate duplicates Z: 16 16.640 1.729 0.506 0.876 1.000 0.733 CA 1.199 16 residues pruned to eliminate duplicates Z: 16 19.619 1.795 0.885 0.852 0.933 0.600 CB 1.187 16 residues pruned to eliminate duplicates Z: 16 18.463 1.792 0.769 0.806 1.000 0.467 CB 1.152 16 residues pruned to eliminate duplicates Z: 13 19.580 1.861 0.834 0.908 1.000 0.417 CB 1.176 13 residues pruned to eliminate duplicates Z: 15 17.590 1.801 0.763 0.800 0.929 0.429 CB 1.226 15 residues pruned to eliminate duplicates Z: 15 15.426 1.751 0.812 0.833 0.857 0.286 CB 1.138 15 residues pruned to eliminate duplicates Z: 13 19.125 1.890 0.775 0.925 0.917 0.250 CB 1.260 13 residues pruned to eliminate duplicates Z: 14 19.408 1.820 0.859 0.910 0.846 0.538 CB 1.333 14 residues pruned to eliminate duplicates Z: 35 26.927 1.940 0.667 0.652 0.912 0.529 CB 1.360 35 residues pruned to eliminate duplicates Z: 17 13.269 1.823 0.481 0.599 0.875 0.562 CB 1.278 17 residues pruned to eliminate duplicates Z: 34 29.445 1.984 0.638 0.645 0.970 0.545 CB 1.421 34 residues pruned to eliminate duplicates Z: 63 35.343 1.995 0.556 0.653 0.919 0.629 CB 1.363 66 residues pruned to eliminate duplicates Z: 6 4.714 1.742 0.234 0.321 0.800 0.800 C 1.494 6 residues pruned to eliminate duplicates Z: 19 20.523 1.972 0.414 0.622 0.944 0.778 CB 1.637 19 residues pruned to eliminate duplicates Z: 49 38.794 2.023 0.632 0.661 0.958 0.708 CB 1.525 49 residues pruned to eliminate duplicates Z: 48 41.280 2.051 0.783 0.639 0.957 0.638 CA 1.509 48 residues pruned to eliminate duplicates Z: 20 20.433 1.974 0.697 0.560 0.895 0.684 CA 1.475 20 residues pruned to eliminate duplicates Z: 50 34.548 1.996 0.660 0.653 0.939 0.612 CB 1.377 50 residues pruned to eliminate duplicates Z: 21 20.328 1.944 0.520 0.567 0.950 0.500 CA 1.518 21 residues pruned to eliminate duplicates Z: 20 20.363 1.967 0.662 0.542 0.895 0.632 CB 1.532 20 residues pruned to eliminate duplicates Z: 20 21.832 1.987 0.718 0.574 1.000 0.684 CB 1.365 20 residues pruned to eliminate duplicates Z: 19 20.807 1.892 0.589 0.596 0.944 0.500 CA 1.576 19 residues pruned to eliminate duplicates Z: 32 25.770 1.953 0.535 0.713 0.871 0.677 CA 1.461 32 residues pruned to eliminate duplicates Z: 29 24.802 1.944 0.589 0.708 0.929 0.750 CB 1.352 29 residues pruned to eliminate duplicates Z: 50 34.535 2.015 0.580 0.627 0.959 0.612 CB 1.433 50 residues pruned to eliminate duplicates Z: 21 19.098 1.956 0.569 0.535 0.900 0.450 CB 1.493 21 residues pruned to eliminate duplicates Z: 34 22.766 1.917 0.587 0.629 0.818 0.455 CA 1.411 34 residues pruned to eliminate duplicates Z: 47 35.209 2.018 0.526 0.680 0.957 0.652 CB 1.494 47 residues pruned to eliminate duplicates Z: 38 25.546 1.996 0.640 0.603 0.865 0.649 CB 1.345 47 residues pruned to eliminate duplicates Z: 29 26.802 2.043 0.499 0.733 0.929 0.714 CB 1.444 29 residues pruned to eliminate duplicates Z: 36 27.363 1.968 0.522 0.575 1.000 0.514 CA 1.436 36 residues pruned to eliminate duplicates Z: 28 26.146 2.066 0.574 0.689 0.926 0.667 CB 1.405 28 residues pruned to eliminate duplicates Z: 33 29.113 2.030 0.649 0.596 0.969 0.594 CB 1.447 33 residues pruned to eliminate duplicates Z: 32 25.421 1.998 0.470 0.613 0.935 0.516 CB 1.494 32 residues pruned to eliminate duplicates Z: 47 30.557 1.961 0.624 0.490 1.000 0.587 CB 1.430 47 residues pruned to eliminate duplicates Z: 30 23.347 1.956 0.730 0.511 0.897 0.621 CB 1.413 30 residues pruned to eliminate duplicates Z: 32 26.261 2.054 0.608 0.635 0.871 0.581 CB 1.444 32 residues pruned to eliminate duplicates Z: 50 33.605 1.980 0.750 0.577 0.878 0.510 CB 1.465 50 residues pruned to eliminate duplicates Z: 33 31.904 2.041 0.742 0.654 0.938 0.500 CB 1.466 33 residues pruned to eliminate duplicates Z: 31 32.783 2.031 0.768 0.688 1.000 0.533 CB 1.404 31 residues pruned to eliminate duplicates Z: 33 32.081 1.998 0.786 0.635 0.969 0.531 CB 1.445 33 residues pruned to eliminate duplicates Z: 26 25.649 1.987 0.693 0.640 0.880 0.480 CA 1.520 26 residues pruned to eliminate duplicates Z: 33 29.379 1.989 0.674 0.638 0.938 0.344 CB 1.462 33 residues pruned to eliminate duplicates Z: 18 22.308 2.051 0.744 0.669 0.882 0.471 CB 1.467 18 residues pruned to eliminate duplicates Z: 32 27.122 1.976 0.862 0.603 0.871 0.355 CB 1.379 32 residues pruned to eliminate duplicates Z: 25 27.344 1.997 0.843 0.666 0.917 0.417 CB 1.419 25 residues pruned to eliminate duplicates Z: 50 32.029 1.938 0.813 0.576 0.857 0.388 CB 1.413 50 residues pruned to eliminate duplicates Z: 33 25.242 1.989 0.779 0.592 0.844 0.250 CB 1.368 33 residues pruned to eliminate duplicates Z: 24 24.715 2.022 0.833 0.673 0.783 0.348 CB 1.515 24 residues pruned to eliminate duplicates Z: 24 29.125 2.073 0.847 0.653 0.913 0.522 CB 1.508 24 residues pruned to eliminate duplicates Z: 34 32.258 2.009 0.944 0.595 0.939 0.455 CB 1.399 34 residues pruned to eliminate duplicates Z: 36 30.303 1.950 0.867 0.570 0.914 0.343 CB 1.438 36 residues pruned to eliminate duplicates Z: 36 29.897 1.967 0.802 0.602 0.943 0.571 CB 1.373 36 residues pruned to eliminate duplicates Z: 37 29.751 1.885 0.892 0.613 0.861 0.472 CA 1.451 37 residues pruned to eliminate duplicates Z: 10 8.932 1.923 0.402 0.388 0.889 0.556 CB 1.400 10 residues pruned to eliminate duplicates Z: 11 10.617 1.794 0.816 0.400 0.900 0.400 CB 1.272 11 residues pruned to eliminate duplicates Z: 35 33.494 2.000 0.899 0.627 0.941 0.559 CB 1.425 34 residues pruned to eliminate duplicates Z: 10 5.259 1.237 0.475 0.601 1.000 0.667 N 0.872 6 residues pruned to eliminate duplicates Z: 7 7.623 1.837 0.301 0.717 0.833 0.333 CB 1.284 7 residues pruned to eliminate duplicates Z: 8 7.014 1.589 0.498 0.629 1.000 0.429 CB 0.986 8 residues pruned to eliminate duplicates Z: 9 5.683 1.594 0.443 0.547 0.875 0.375 CB 0.954 9 residues pruned to eliminate duplicates Z: 9 6.455 1.748 0.258 0.570 0.750 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 12 13.089 1.850 0.519 0.664 1.000 0.727 CB 1.206 12 residues pruned to eliminate duplicates Z: 11 14.003 1.879 0.598 0.614 1.000 0.700 CB 1.324 11 residues pruned to eliminate duplicates Z: 11 13.832 1.867 0.540 0.600 1.000 0.800 CB 1.383 11 residues pruned to eliminate duplicates Z: 9 11.654 2.018 0.468 0.498 1.000 0.625 CB 1.394 9 residues pruned to eliminate duplicates Z: 9 9.813 1.902 0.281 0.636 0.875 0.750 CB 1.434 9 residues pruned to eliminate duplicates Z: 18 15.767 1.881 0.429 0.489 0.941 0.647 CB 1.529 18 residues pruned to eliminate duplicates Z: 16 16.887 2.003 0.398 0.540 0.933 0.667 CA 1.603 10 residues pruned to eliminate duplicates Z: 8 4.119 1.468 0.588 0.345 0.857 0.286 CA 0.922 8 residues pruned to eliminate duplicates Z: 17 13.718 1.832 0.496 0.449 0.875 0.562 CB 1.506 17 residues pruned to eliminate duplicates Z: 11 12.960 1.783 0.421 0.887 1.000 0.600 CA 1.166 11 residues pruned to eliminate duplicates Z: 10 9.099 1.835 0.215 0.894 1.000 0.778 CB 0.976 10 residues pruned to eliminate duplicates Z: 25 17.993 1.959 0.481 0.548 0.917 0.542 CB 1.318 25 residues pruned to eliminate duplicates Z: 12 12.155 1.719 0.601 0.890 1.000 0.455 CB 0.958 11 residues pruned to eliminate duplicates Z: 12 11.677 1.818 0.474 0.862 1.000 0.364 CB 0.964 13 residues pruned to eliminate duplicates Z: 11 12.867 1.850 0.655 0.910 0.900 0.600 CB 1.048 11 residues pruned to eliminate duplicates Z: 48 31.953 2.009 0.595 0.623 0.915 0.489 CB 1.416 48 residues pruned to eliminate duplicates Z: 13 10.368 1.737 0.446 0.735 1.000 0.667 CB 0.965 13 residues pruned to eliminate duplicates Z: 10 11.748 1.845 0.285 0.907 1.000 0.778 CB 1.174 10 residues pruned to eliminate duplicates Z: 30 17.506 1.892 0.321 0.573 0.966 0.621 CB 1.255 30 residues pruned to eliminate duplicates Z: 49 32.500 1.999 0.532 0.625 0.938 0.500 CB 1.453 49 residues pruned to eliminate duplicates Z: 31 16.286 1.906 0.440 0.469 0.900 0.500 CB 1.242 31 residues pruned to eliminate duplicates Z: 50 32.065 1.972 0.588 0.642 0.918 0.633 CB 1.395 55 residues pruned to eliminate duplicates Z: 8 5.393 1.414 0.610 0.578 0.857 0.714 CA 0.969 8 residues pruned to eliminate duplicates Z: 35 28.266 2.095 0.606 0.612 0.853 0.559 CB 1.519 35 residues pruned to eliminate duplicates Z: 34 28.486 2.079 0.521 0.608 0.879 0.576 CB 1.610 34 residues pruned to eliminate duplicates Z: 44 22.620 1.954 0.510 0.503 0.791 0.419 CB 1.474 44 residues pruned to eliminate duplicates Z: 8 5.580 1.966 0.083 0.295 0.857 0.571 CB 1.455 8 residues pruned to eliminate duplicates Z: 35 24.479 2.089 0.516 0.529 0.824 0.647 CB 1.565 35 residues pruned to eliminate duplicates Z: 40 28.244 1.987 0.580 0.560 0.897 0.538 CA 1.515 40 residues pruned to eliminate duplicates Z: 36 26.355 2.043 0.546 0.570 0.857 0.486 CB 1.538 36 residues pruned to eliminate duplicates Z: 47 29.529 1.970 0.597 0.505 0.870 0.478 CB 1.584 125 residues pruned to eliminate duplicates Z: 6 2.747 1.423 0.653 0.362 0.600 0.400 CA 1.010 Z: 6 5.456 1.553 0.316 0.570 1.000 0.800 N 1.116 6 residues pruned to eliminate duplicates Z: 20 28.705 2.024 0.844 0.780 0.947 0.684 CB 1.455 2 residues pruned to eliminate duplicates Z: 18 27.245 2.060 0.819 0.852 0.882 0.529 CA 1.477 18 residues pruned to eliminate duplicates Z: 34 34.907 2.122 0.750 0.616 0.909 0.667 CB 1.612 24 residues pruned to eliminate duplicates Z: 17 31.631 2.080 0.917 0.906 0.938 0.625 CA 1.505 17 residues pruned to eliminate duplicates Z: 37 28.659 2.043 0.620 0.570 0.889 0.500 CA 1.517 37 residues pruned to eliminate duplicates Z: 36 25.093 2.001 0.565 0.511 0.886 0.486 CB 1.513 36 residues pruned to eliminate duplicates Z: 36 27.508 2.056 0.592 0.557 0.886 0.429 CB 1.519 35 residues pruned to eliminate duplicates Z: 18 34.561 2.038 0.984 0.911 1.000 0.588 CA 1.469 18 residues pruned to eliminate duplicates Z: 18 29.230 2.010 0.860 0.887 0.941 0.588 CA 1.452 18 residues pruned to eliminate duplicates Z: 39 25.349 1.985 0.520 0.556 0.868 0.447 CA 1.487 36 residues pruned to eliminate duplicates Z: 16 28.615 2.138 0.727 0.886 0.933 0.467 CB 1.547 16 residues pruned to eliminate duplicates Z: 37 29.117 2.058 0.540 0.585 0.917 0.472 CB 1.539 37 residues pruned to eliminate duplicates Z: 19 29.498 1.997 0.868 0.765 0.944 0.611 CA 1.560 19 residues pruned to eliminate duplicates Z: 50 28.797 1.965 0.547 0.598 0.857 0.571 CB 1.438 40 residues pruned to eliminate duplicates Z: 15 33.412 2.193 0.961 0.898 0.857 0.500 CA 1.733 15 residues pruned to eliminate duplicates Z: 44 23.646 1.941 0.508 0.475 0.837 0.395 CB 1.509 44 residues pruned to eliminate duplicates Z: 22 28.060 1.982 0.775 0.709 0.952 0.476 CA 1.512 22 residues pruned to eliminate duplicates Z: 42 27.260 1.946 0.653 0.489 0.902 0.463 CB 1.483 42 residues pruned to eliminate duplicates Z: 27 33.545 2.037 0.902 0.723 0.885 0.500 CB 1.570 75 residues pruned to eliminate duplicates Z: 28 13.182 1.628 0.679 0.456 0.741 0.370 CB 1.311 28 residues pruned to eliminate duplicates Z: 11 9.585 1.729 0.396 0.480 0.900 0.500 CB 1.424 11 residues pruned to eliminate duplicates Z: 27 14.622 1.723 0.676 0.458 0.808 0.462 CB 1.283 27 residues pruned to eliminate duplicates Z: 16 10.254 1.672 0.702 0.529 0.733 0.667 N 1.232 24 residues pruned to eliminate duplicates Z: 9 16.908 2.051 0.652 0.526 1.000 0.875 CB 1.720 17 residues pruned to eliminate duplicates Z: 10 13.689 2.025 0.256 0.787 1.000 1.000 CB 1.394 Z: 11 11.174 1.835 0.275 0.785 0.900 0.700 CA 1.306 11 residues pruned to eliminate duplicates Z: 12 18.499 2.067 0.525 0.752 1.000 0.727 CB 1.413 8 residues pruned to eliminate duplicates Z: 9 11.894 1.875 0.569 0.842 0.875 0.625 CA 1.217 10 residues pruned to eliminate duplicates Z: 14 12.488 1.867 0.350 0.842 0.923 0.923 CB 1.109 14 residues pruned to eliminate duplicates Z: 10 10.518 2.000 0.481 0.692 0.889 0.667 CB 1.118 10 residues pruned to eliminate duplicates Z: 20 21.180 1.953 0.921 0.730 0.947 0.684 CB 1.112 13 residues pruned to eliminate duplicates Z: 13 14.453 1.933 1.003 0.868 1.000 0.750 CB 0.788 13 residues pruned to eliminate duplicates Z: 26 17.473 1.857 0.860 0.603 0.880 0.440 CB 1.042 21 residues pruned to eliminate duplicates Z: 15 15.819 1.902 0.752 0.819 0.857 0.429 CB 1.122 15 residues pruned to eliminate duplicates Z: 20 16.831 1.924 0.771 0.722 0.895 0.474 CB 1.036 20 residues pruned to eliminate duplicates Z: 16 17.826 2.002 0.702 0.821 0.933 0.533 CB 1.096 16 residues pruned to eliminate duplicates Z: 26 19.269 1.878 0.921 0.643 0.880 0.600 CB 1.063 20 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 17 D: 74 E: 26 CC for partial structure against native data = 28.63 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.323, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.373, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.427, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.425, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.428, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.430, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.432, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.434, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.435, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.436, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1473 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 278 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 22.639 1.979 0.587 0.564 0.914 0.543 CB 1.253 B: 11 23.168 2.082 0.800 0.840 1.000 0.300 CB 1.459 C: 13 18.680 1.948 0.576 0.855 1.000 0.833 CB 1.296 13 residues pruned to eliminate duplicates D: 39 23.212 1.903 0.847 0.512 0.868 0.526 CB 1.219 37 residues pruned to eliminate duplicates E: 11 14.276 1.906 0.729 0.795 0.800 0.600 CA 1.322 F: 14 21.943 1.926 0.989 0.863 0.923 0.692 CA 1.263 14 residues pruned to eliminate duplicates G: 13 27.594 2.236 0.608 0.938 1.000 0.750 CA 1.541 11 residues pruned to eliminate duplicates H: 15 23.600 2.157 0.452 0.936 1.000 1.000 CA 1.403 13 residues pruned to eliminate duplicates I: 16 28.986 2.134 0.940 0.878 1.000 0.867 CA 1.312 15 residues pruned to eliminate duplicates J: 6 5.495 1.618 -0.030 0.853 1.000 0.800 N 1.157 6 residues pruned to eliminate duplicates K: 12 27.605 2.203 0.735 0.924 1.000 0.909 CA 1.528 12 residues pruned to eliminate duplicates L: 20 13.851 1.829 0.580 0.487 0.842 0.632 CB 1.323 M: 11 13.358 1.965 0.344 0.824 0.900 0.900 CB 1.343 11 residues pruned to eliminate duplicates N: 13 19.772 1.875 0.929 0.882 0.833 0.500 CA 1.370 11 residues pruned to eliminate duplicates O: 18 33.003 2.201 0.674 0.940 1.000 0.647 CB 1.508 16 residues pruned to eliminate duplicates P: 6 3.942 1.571 0.063 0.764 0.800 0.800 N 1.044 6 residues pruned to eliminate duplicates Q: 18 33.654 2.197 0.855 0.934 0.941 0.882 CA 1.483 18 residues pruned to eliminate duplicates R: 10 10.596 1.934 0.495 0.536 0.889 0.778 CB 1.327 S: 11 11.898 1.867 0.839 0.556 0.800 0.800 CB 1.298 11 residues pruned to eliminate duplicates T: 17 30.801 2.133 0.875 0.920 0.938 0.562 CB 1.446 16 residues pruned to eliminate duplicates U: 34 26.138 1.957 0.844 0.543 0.848 0.576 CB 1.425 32 residues pruned to eliminate duplicates V: 7 3.834 1.967 -0.185 0.580 0.667 0.500 CA 1.355 W: 19 14.019 1.906 0.429 0.550 0.833 0.611 CB 1.385 10 residues pruned to eliminate duplicates X: 17 23.484 1.873 0.675 0.911 0.938 0.562 CB 1.414 Y: 21 24.320 2.031 0.700 0.541 0.950 0.650 CB 1.593 15 residues pruned to eliminate duplicates Z: 7 7.710 1.813 0.125 0.766 1.000 0.667 CB 1.219 7 residues pruned to eliminate duplicates Z: 12 12.328 1.870 0.380 0.610 1.000 0.818 CB 1.298 14 residues pruned to eliminate duplicates Z: 21 17.529 1.907 0.392 0.586 0.950 0.800 CB 1.431 9 residues pruned to eliminate duplicates Z: 7 9.026 1.846 0.303 0.768 1.000 0.833 CB 1.208 7 residues pruned to eliminate duplicates Z: 14 19.246 1.937 0.725 0.881 0.846 0.692 CB 1.367 Z: 19 31.688 2.147 0.809 0.914 1.000 0.778 CB 1.360 19 residues pruned to eliminate duplicates Z: 15 27.502 2.176 0.836 0.917 0.929 0.500 CA 1.399 17 residues pruned to eliminate duplicates Z: 33 27.958 2.020 0.644 0.662 0.812 0.594 CB 1.576 34 residues pruned to eliminate duplicates Z: 25 16.973 1.834 0.511 0.576 0.917 0.583 CB 1.268 23 residues pruned to eliminate duplicates Z: 10 10.515 1.790 0.624 0.603 0.889 0.667 CA 1.230 10 residues pruned to eliminate duplicates Z: 6 4.482 1.569 0.197 0.769 0.800 0.600 CB 1.052 6 residues pruned to eliminate duplicates Z: 16 26.815 2.156 0.455 0.944 1.000 0.533 CA 1.529 16 residues pruned to eliminate duplicates Z: 14 19.222 1.937 0.464 0.924 1.000 0.923 CA 1.321 14 residues pruned to eliminate duplicates Z: 14 15.779 1.894 0.282 0.882 1.000 0.923 CA 1.305 14 residues pruned to eliminate duplicates Z: 7 6.127 1.613 0.789 0.320 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 4.458 1.742 0.558 0.495 1.000 0.800 CB 0.739 6 residues pruned to eliminate duplicates Z: 7 10.939 1.893 0.323 0.701 1.000 0.833 N 1.485 7 residues pruned to eliminate duplicates Z: 14 14.704 1.890 0.459 0.811 0.923 0.692 CB 1.222 14 residues pruned to eliminate duplicates Z: 12 17.949 1.920 0.887 0.811 0.818 0.545 CB 1.393 12 residues pruned to eliminate duplicates Z: 17 22.475 1.792 0.850 0.903 1.000 0.688 CB 1.208 16 residues pruned to eliminate duplicates Z: 19 21.316 1.757 0.665 0.911 0.944 0.778 CA 1.288 19 residues pruned to eliminate duplicates Z: 19 35.474 2.121 1.006 0.933 1.000 0.556 CB 1.371 17 residues pruned to eliminate duplicates Z: 9 9.009 1.882 0.233 0.474 1.000 0.625 CA 1.409 9 residues pruned to eliminate duplicates Z: 7 13.112 2.141 0.213 0.648 1.000 0.500 CA 1.796 6 residues pruned to eliminate duplicates Z: 17 23.058 1.849 0.713 0.928 0.938 0.750 CA 1.360 17 residues pruned to eliminate duplicates Z: 12 16.628 1.995 0.617 0.903 1.000 0.909 CB 1.108 12 residues pruned to eliminate duplicates Z: 14 20.224 1.935 0.610 0.933 0.923 0.692 CA 1.361 16 residues pruned to eliminate duplicates Z: 21 25.886 2.030 0.813 0.628 0.950 0.550 CB 1.468 21 residues pruned to eliminate duplicates Z: 14 19.125 1.996 0.744 0.853 0.923 0.538 CB 1.219 14 residues pruned to eliminate duplicates Z: 11 12.156 1.820 0.655 0.520 0.900 0.700 CA 1.390 11 residues pruned to eliminate duplicates Z: 13 20.244 1.935 0.655 0.919 1.000 0.583 CA 1.286 13 residues pruned to eliminate duplicates Z: 11 10.903 1.799 0.347 0.620 0.900 0.800 CB 1.411 11 residues pruned to eliminate duplicates Z: 11 12.899 1.888 0.383 0.553 1.000 0.700 CB 1.483 11 residues pruned to eliminate duplicates Z: 13 22.756 2.214 0.430 0.923 1.000 1.000 CA 1.458 13 residues pruned to eliminate duplicates Z: 28 18.730 1.944 0.671 0.569 0.852 0.593 CB 1.219 28 residues pruned to eliminate duplicates Z: 7 5.992 1.591 0.220 0.821 1.000 0.667 CB 0.954 6 residues pruned to eliminate duplicates Z: 18 17.228 1.784 0.293 0.911 1.000 0.882 CA 1.285 18 residues pruned to eliminate duplicates Z: 15 19.053 1.868 0.498 0.919 1.000 0.786 CA 1.282 14 residues pruned to eliminate duplicates Z: 18 22.686 1.808 0.762 0.867 0.941 0.706 CB 1.342 18 residues pruned to eliminate duplicates Z: 7 6.374 1.982 0.076 0.671 0.833 0.333 CB 1.250 7 residues pruned to eliminate duplicates Z: 31 35.192 2.057 0.955 0.730 0.967 0.533 CB 1.343 27 residues pruned to eliminate duplicates Z: 13 15.336 1.908 0.662 0.873 0.917 0.583 CB 1.109 13 residues pruned to eliminate duplicates Z: 7 10.089 1.954 0.361 0.687 1.000 0.333 CB 1.305 7 residues pruned to eliminate duplicates Z: 64 48.365 2.041 0.922 0.685 0.905 0.460 CB 1.449 63 residues pruned to eliminate duplicates Z: 18 18.533 1.918 0.520 0.552 0.941 0.882 CB 1.557 12 residues pruned to eliminate duplicates Z: 16 13.815 1.848 0.630 0.770 0.867 0.667 CB 1.075 16 residues pruned to eliminate duplicates Z: 17 17.711 1.777 0.496 0.930 0.938 0.938 CA 1.243 17 residues pruned to eliminate duplicates Z: 11 20.123 2.046 1.253 0.917 0.900 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 6 3.725 1.656 0.168 0.462 0.800 0.400 CB 1.119 Z: 9 10.243 1.933 0.807 0.491 0.875 0.625 CB 1.196 11 residues pruned to eliminate duplicates Z: 7 10.167 1.683 0.649 0.765 1.000 0.500 CA 1.182 7 residues pruned to eliminate duplicates Z: 15 18.516 1.899 0.515 0.911 0.929 0.714 CA 1.313 15 residues pruned to eliminate duplicates Z: 11 13.851 1.755 0.643 0.639 1.000 0.800 CB 1.333 12 residues pruned to eliminate duplicates Z: 9 9.066 1.877 0.511 0.505 0.875 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 21 17.168 1.892 0.374 0.579 0.950 0.800 CB 1.440 21 residues pruned to eliminate duplicates 6 1.465 1.465 0.138 0.293 0.600 0.400 N 0.827 ? Z: 12 7.512 1.808 0.088 0.476 0.909 0.545 CB 1.297 Z: 17 23.331 1.863 0.618 0.927 1.000 0.750 CA 1.356 18 residues pruned to eliminate duplicates Z: 10 6.938 1.747 0.168 0.550 1.000 0.667 CB 1.080 9 residues pruned to eliminate duplicates Z: 12 18.021 1.969 0.603 0.842 0.818 0.364 CA 1.568 12 residues pruned to eliminate duplicates Z: 19 28.777 2.097 0.662 0.902 1.000 0.833 CB 1.388 19 residues pruned to eliminate duplicates Z: 14 15.767 1.918 0.371 0.898 0.923 0.615 CB 1.288 14 residues pruned to eliminate duplicates Z: 20 33.259 2.068 1.090 0.884 0.947 0.526 CB 1.347 20 residues pruned to eliminate duplicates Z: 12 18.122 1.933 0.804 0.881 1.000 0.636 CB 1.134 12 residues pruned to eliminate duplicates Z: 9 12.372 1.996 0.561 0.720 0.875 0.875 CB 1.316 10 residues pruned to eliminate duplicates Z: 9 11.358 1.902 0.623 0.601 0.875 0.625 CA 1.350 10 residues pruned to eliminate duplicates Z: 7 5.913 1.788 0.261 0.507 0.833 0.667 CA 1.277 7 residues pruned to eliminate duplicates Z: 18 22.833 1.818 0.795 0.806 1.000 0.647 CB 1.300 18 residues pruned to eliminate duplicates Z: 18 19.432 1.806 0.421 0.916 1.000 0.882 CA 1.297 18 residues pruned to eliminate duplicates Z: 7 3.991 1.787 0.328 0.515 0.833 0.500 CB 0.811 Z: 7 8.818 2.033 0.038 0.649 1.000 0.500 CA 1.485 7 residues pruned to eliminate duplicates Z: 7 11.254 1.965 0.569 0.671 1.000 0.667 CB 1.272 Z: 14 22.789 1.958 0.797 0.916 0.923 0.462 CB 1.374 14 residues pruned to eliminate duplicates Z: 17 23.113 1.863 0.661 0.937 0.938 0.562 CA 1.386 17 residues pruned to eliminate duplicates Z: 18 6.864 1.718 0.271 0.339 0.765 0.294 CB 1.188 13 residues pruned to eliminate duplicates Z: 36 26.773 1.965 0.635 0.584 0.857 0.543 CB 1.516 36 residues pruned to eliminate duplicates Z: 18 25.112 1.798 0.934 0.852 1.000 0.647 CA 1.295 18 residues pruned to eliminate duplicates Z: 8 7.098 1.852 0.250 0.445 1.000 0.571 CB 1.226 7 residues pruned to eliminate duplicates Z: 13 6.312 1.721 0.238 0.355 0.833 0.417 CB 1.202 15 residues pruned to eliminate duplicates Z: 10 19.704 1.906 1.111 0.907 1.000 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 9 6.584 1.776 0.227 0.526 0.875 0.625 CB 1.189 16 residues pruned to eliminate duplicates Z: 19 14.136 1.876 0.442 0.547 0.889 0.611 CB 1.324 19 residues pruned to eliminate duplicates Z: 7 6.278 1.436 0.437 0.730 1.000 0.667 N 1.009 7 residues pruned to eliminate duplicates Z: 9 4.083 1.449 0.901 0.320 0.875 0.375 CA 0.731 Z: 14 8.184 1.714 0.339 0.413 0.846 0.615 CA 1.280 14 residues pruned to eliminate duplicates Z: 9 9.471 1.831 0.574 0.510 0.875 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 23 7.943 1.658 0.218 0.277 0.864 0.455 CB 1.250 23 residues pruned to eliminate duplicates Z: 18 41.470 2.166 1.175 0.949 1.000 0.706 CB 1.474 18 residues pruned to eliminate duplicates Z: 9 3.928 1.547 0.236 0.365 0.750 0.625 N 1.119 Z: 13 15.519 1.942 0.413 0.810 0.917 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 14 22.143 1.852 0.831 0.793 0.923 0.462 CB 1.518 14 residues pruned to eliminate duplicates Z: 11 14.305 1.927 0.736 0.900 0.900 0.800 CB 1.073 11 residues pruned to eliminate duplicates Z: 17 15.968 1.996 0.335 0.519 0.938 0.562 CB 1.569 17 residues pruned to eliminate duplicates Z: 17 6.574 1.789 -0.006 0.374 0.812 0.625 CB 1.302 17 residues pruned to eliminate duplicates Z: 36 30.242 1.961 0.740 0.632 0.914 0.571 CA 1.447 36 residues pruned to eliminate duplicates Z: 8 4.673 1.622 -0.085 0.517 0.857 0.429 N 1.364 Z: 15 16.966 1.873 0.463 0.914 0.929 0.786 CA 1.260 15 residues pruned to eliminate duplicates Z: 26 20.849 1.953 0.471 0.632 0.960 0.640 CB 1.336 26 residues pruned to eliminate duplicates Z: 6 2.798 1.354 0.355 0.431 0.800 0.400 CB 0.916 6 residues pruned to eliminate duplicates Z: 7 6.896 1.929 -0.114 0.501 1.000 0.667 CA 1.646 7 residues pruned to eliminate duplicates Z: 10 11.166 1.699 0.531 0.863 0.889 0.667 CA 1.181 10 residues pruned to eliminate duplicates Z: 6 15.532 1.925 1.143 0.867 1.000 0.800 N 1.232 Z: 12 10.448 1.664 0.617 0.556 0.818 0.636 CB 1.355 10 residues pruned to eliminate duplicates Z: 13 3.491 1.588 0.183 0.304 0.750 0.583 CB 0.889 10 residues pruned to eliminate duplicates Z: 6 4.623 1.573 0.684 0.769 0.800 0.800 CB 0.769 Z: 11 9.074 1.708 0.344 0.533 0.900 0.700 CA 1.344 8 residues pruned to eliminate duplicates Z: 7 6.257 1.537 0.508 0.526 0.833 0.667 C 1.289 Z: 9 10.226 1.816 0.681 0.590 0.875 0.750 CA 1.242 10 residues pruned to eliminate duplicates Z: 6 3.916 1.695 -0.116 0.728 1.000 0.800 CB 0.953 Z: 7 9.175 1.832 0.466 0.769 0.833 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 14 22.600 1.888 0.845 0.828 0.923 0.538 CB 1.469 14 residues pruned to eliminate duplicates Z: 14 10.201 1.924 0.475 0.370 0.846 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 8 3.152 1.690 0.217 0.143 0.857 0.286 CB 1.051 8 residues pruned to eliminate duplicates Z: 34 31.056 2.032 0.731 0.632 0.909 0.515 CB 1.494 34 residues pruned to eliminate duplicates Z: 19 21.335 1.745 0.719 0.883 0.944 0.389 CB 1.283 19 residues pruned to eliminate duplicates Z: 8 7.492 1.834 0.328 0.570 0.857 0.571 CA 1.268 Z: 9 6.776 1.817 0.097 0.511 0.875 0.500 CB 1.359 14 residues pruned to eliminate duplicates Z: 19 14.212 1.838 0.498 0.514 0.889 0.667 CB 1.350 19 residues pruned to eliminate duplicates Z: 9 3.426 1.560 0.069 0.329 0.875 0.625 CB 1.001 9 residues pruned to eliminate duplicates Z: 7 10.160 1.805 0.359 0.724 1.000 0.667 CB 1.382 7 residues pruned to eliminate duplicates Z: 14 11.723 1.938 0.500 0.800 0.769 0.692 CB 1.119 14 residues pruned to eliminate duplicates Z: 7 3.073 1.566 0.207 0.568 0.833 0.667 CA 0.746 7 residues pruned to eliminate duplicates Z: 10 5.401 1.524 0.437 0.906 0.889 0.778 CB 0.658 Z: 10 4.953 1.604 0.191 0.441 0.889 0.444 CB 1.034 10 residues pruned to eliminate duplicates Z: 13 8.258 1.707 0.433 0.498 0.833 0.583 CB 1.172 13 residues pruned to eliminate duplicates Z: 15 14.425 1.845 0.354 0.896 0.929 0.714 CA 1.190 15 residues pruned to eliminate duplicates Z: 22 17.267 1.869 0.818 0.621 0.857 0.381 CB 1.154 22 residues pruned to eliminate duplicates Z: 6 3.827 1.008 0.848 0.679 1.000 0.400 CA 0.779 Z: 9 12.609 1.848 0.523 0.632 1.000 0.625 CB 1.399 8 residues pruned to eliminate duplicates Z: 23 11.890 1.866 0.529 0.485 0.773 0.500 CB 1.167 23 residues pruned to eliminate duplicates Z: 23 20.512 1.975 0.936 0.666 0.773 0.500 CB 1.269 23 residues pruned to eliminate duplicates Z: 15 4.667 1.603 0.158 0.359 0.857 0.357 CB 0.913 15 residues pruned to eliminate duplicates Z: 18 11.723 1.915 0.296 0.451 0.824 0.529 CB 1.463 11 residues pruned to eliminate duplicates Z: 22 19.428 2.031 0.586 0.606 0.810 0.667 CB 1.471 22 residues pruned to eliminate duplicates Z: 31 36.812 2.085 0.968 0.713 0.933 0.400 CB 1.447 31 residues pruned to eliminate duplicates Z: 17 17.003 1.811 0.370 0.925 1.000 0.938 CA 1.202 17 residues pruned to eliminate duplicates Z: 7 7.124 1.583 0.390 0.876 1.000 1.000 CA 0.961 6 residues pruned to eliminate duplicates Z: 10 7.247 1.480 0.516 0.867 1.000 0.889 CB 0.787 10 residues pruned to eliminate duplicates Z: 12 23.317 1.910 1.123 0.868 0.909 0.636 CA 1.394 12 residues pruned to eliminate duplicates Z: 15 23.916 1.816 0.860 0.916 1.000 0.714 CA 1.336 15 residues pruned to eliminate duplicates Z: 18 15.824 1.877 0.451 0.635 0.941 0.706 CB 1.319 18 residues pruned to eliminate duplicates Z: 11 5.638 1.584 0.502 0.355 0.800 0.600 CB 1.096 11 residues pruned to eliminate duplicates Z: 14 10.220 1.769 0.717 0.567 0.769 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 30 16.652 1.773 0.523 0.617 0.862 0.517 CB 1.190 32 residues pruned to eliminate duplicates Z: 16 11.058 1.790 0.284 0.404 1.000 0.600 CB 1.373 16 residues pruned to eliminate duplicates Z: 8 2.945 1.485 0.133 0.337 0.857 0.571 CB 0.922 Z: 8 2.488 1.719 0.377 0.210 0.571 0.429 CB 0.980 Z: 14 17.396 1.900 0.502 0.918 1.000 0.846 CA 1.192 14 residues pruned to eliminate duplicates Z: 11 10.562 1.848 0.334 0.417 1.000 0.600 CB 1.477 17 residues pruned to eliminate duplicates 7 1.271 1.513 -0.144 0.083 0.833 0.667 CA 0.824 ? Z: 7 4.228 1.300 0.378 0.887 1.000 0.833 CB 0.695 6 residues pruned to eliminate duplicates Z: 20 13.052 1.876 0.353 0.483 0.895 0.684 CB 1.341 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 10.103 1.823 0.463 0.792 1.000 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 19 14.382 1.870 0.595 0.526 0.944 0.778 CB 1.173 17 residues pruned to eliminate duplicates Z: 7 10.785 1.882 0.267 0.796 1.000 0.667 CB 1.426 7 residues pruned to eliminate duplicates Z: 13 6.471 1.609 0.594 0.380 0.917 0.333 CB 0.903 13 residues pruned to eliminate duplicates Z: 12 4.554 1.571 0.327 0.441 0.818 0.545 CB 0.855 12 residues pruned to eliminate duplicates Z: 11 11.790 1.876 0.602 0.606 0.900 0.800 CA 1.246 11 residues pruned to eliminate duplicates Z: 10 14.848 1.854 0.725 0.653 1.000 0.778 CB 1.342 10 residues pruned to eliminate duplicates Z: 6 5.947 1.713 0.332 0.368 1.000 1.000 CA 1.343 7 residues pruned to eliminate duplicates Z: 15 19.341 1.896 0.550 0.898 1.000 0.857 CA 1.259 15 residues pruned to eliminate duplicates Z: 21 18.920 1.823 0.593 0.789 0.900 0.600 CB 1.256 21 residues pruned to eliminate duplicates Z: 16 17.623 1.889 0.906 0.778 0.867 0.667 CB 1.141 16 residues pruned to eliminate duplicates Z: 18 17.584 1.788 0.747 0.740 0.941 0.529 CB 1.170 18 residues pruned to eliminate duplicates Z: 15 16.340 1.895 0.670 0.789 0.786 0.357 CB 1.362 15 residues pruned to eliminate duplicates Z: 39 32.958 1.970 0.835 0.650 0.921 0.632 CB 1.397 39 residues pruned to eliminate duplicates Z: 40 33.644 1.960 0.867 0.671 0.923 0.590 CB 1.363 40 residues pruned to eliminate duplicates Z: 38 32.343 1.962 0.671 0.705 0.946 0.541 CB 1.423 38 residues pruned to eliminate duplicates Z: 19 17.588 1.823 0.835 0.722 0.889 0.500 CB 1.142 19 residues pruned to eliminate duplicates Z: 45 27.589 1.938 0.610 0.569 0.886 0.455 CB 1.407 45 residues pruned to eliminate duplicates Z: 34 28.060 2.045 0.623 0.629 0.879 0.485 CB 1.483 34 residues pruned to eliminate duplicates Z: 36 19.906 1.860 0.708 0.549 0.829 0.400 CB 1.219 36 residues pruned to eliminate duplicates Z: 34 29.749 2.019 0.611 0.642 0.909 0.636 CB 1.534 34 residues pruned to eliminate duplicates Z: 24 28.629 2.096 0.780 0.580 0.913 0.652 CA 1.622 24 residues pruned to eliminate duplicates Z: 49 38.745 2.090 0.672 0.670 0.938 0.729 CA 1.459 49 residues pruned to eliminate duplicates Z: 36 25.847 1.957 0.572 0.642 0.914 0.714 CA 1.360 36 residues pruned to eliminate duplicates Z: 33 34.156 2.068 0.795 0.653 0.906 0.562 CB 1.557 33 residues pruned to eliminate duplicates Z: 34 28.372 1.997 0.709 0.646 0.848 0.455 CA 1.487 34 residues pruned to eliminate duplicates Z: 34 32.218 2.051 0.733 0.640 0.909 0.606 CA 1.523 34 residues pruned to eliminate duplicates Z: 20 20.687 2.049 0.465 0.595 0.895 0.684 CA 1.613 20 residues pruned to eliminate duplicates Z: 19 25.192 1.993 0.818 0.600 0.944 0.556 CA 1.578 19 residues pruned to eliminate duplicates Z: 33 32.387 2.069 0.734 0.636 0.906 0.719 CB 1.549 33 residues pruned to eliminate duplicates Z: 25 21.782 1.997 0.723 0.499 0.875 0.500 CA 1.478 25 residues pruned to eliminate duplicates Z: 19 24.581 2.055 0.703 0.590 0.944 0.611 CA 1.608 19 residues pruned to eliminate duplicates Z: 32 31.695 2.064 0.770 0.627 0.903 0.645 CA 1.531 32 residues pruned to eliminate duplicates Z: 33 33.671 2.063 0.746 0.651 0.938 0.688 CA 1.531 33 residues pruned to eliminate duplicates Z: 21 21.921 2.018 0.849 0.527 0.900 0.550 CB 1.421 21 residues pruned to eliminate duplicates Z: 21 21.503 1.992 0.848 0.516 0.900 0.600 CA 1.429 21 residues pruned to eliminate duplicates Z: 35 31.765 2.035 0.766 0.626 0.912 0.500 CB 1.477 35 residues pruned to eliminate duplicates Z: 22 23.452 1.979 0.748 0.520 0.952 0.524 CB 1.522 22 residues pruned to eliminate duplicates Z: 38 36.903 2.092 0.880 0.618 0.919 0.514 CB 1.501 38 residues pruned to eliminate duplicates Z: 19 20.320 2.004 0.780 0.543 0.944 0.500 CA 1.363 19 residues pruned to eliminate duplicates Z: 25 23.546 1.986 0.759 0.524 0.917 0.500 CA 1.465 25 residues pruned to eliminate duplicates Z: 33 33.493 2.088 0.748 0.645 0.938 0.656 CB 1.511 33 residues pruned to eliminate duplicates Z: 11 2.990 1.607 0.258 0.249 0.900 0.100 CB 0.694 11 residues pruned to eliminate duplicates Z: 51 34.860 2.021 0.730 0.596 0.900 0.640 CB 1.430 51 residues pruned to eliminate duplicates Z: 34 28.617 1.994 0.711 0.644 0.970 0.636 CB 1.316 34 residues pruned to eliminate duplicates Z: 48 37.250 2.055 0.666 0.647 0.936 0.617 CB 1.478 48 residues pruned to eliminate duplicates Z: 30 28.301 2.090 0.571 0.668 0.966 0.724 CB 1.420 30 residues pruned to eliminate duplicates Z: 16 24.998 2.104 0.753 0.754 0.933 0.600 CA 1.495 16 residues pruned to eliminate duplicates Z: 33 28.992 2.055 0.622 0.612 0.969 0.781 CB 1.427 33 residues pruned to eliminate duplicates Z: 18 16.681 2.062 0.555 0.640 0.824 0.529 CA 1.343 18 residues pruned to eliminate duplicates Z: 47 42.989 2.097 0.836 0.676 0.935 0.630 CA 1.497 47 residues pruned to eliminate duplicates Z: 50 40.019 2.035 0.697 0.638 0.939 0.673 CA 1.550 50 residues pruned to eliminate duplicates Z: 20 17.355 1.987 0.543 0.647 0.789 0.474 CB 1.435 20 residues pruned to eliminate duplicates Z: 57 39.179 2.071 0.689 0.588 0.929 0.571 CB 1.481 57 residues pruned to eliminate duplicates Z: 33 27.901 2.001 0.606 0.730 0.969 0.438 CB 1.288 33 residues pruned to eliminate duplicates Z: 32 32.821 2.028 0.857 0.654 0.968 0.419 CB 1.402 32 residues pruned to eliminate duplicates Z: 30 32.710 2.098 0.859 0.670 0.931 0.448 CB 1.430 30 residues pruned to eliminate duplicates Z: 30 32.040 2.062 0.829 0.679 0.931 0.448 CB 1.437 30 residues pruned to eliminate duplicates Z: 32 35.786 2.039 0.884 0.682 1.000 0.516 CB 1.415 32 residues pruned to eliminate duplicates Z: 28 29.107 2.068 0.827 0.706 0.926 0.407 CB 1.328 28 residues pruned to eliminate duplicates Z: 34 30.686 2.052 0.716 0.609 1.000 0.394 CB 1.368 34 residues pruned to eliminate duplicates Z: 58 33.499 1.974 0.722 0.527 0.895 0.544 CB 1.421 58 residues pruned to eliminate duplicates Z: 33 31.914 1.987 0.890 0.651 0.938 0.469 CB 1.392 33 residues pruned to eliminate duplicates Z: 32 33.394 2.064 0.841 0.690 0.903 0.323 CB 1.468 32 residues pruned to eliminate duplicates Z: 23 20.580 2.013 0.749 0.655 0.773 0.318 CB 1.396 23 residues pruned to eliminate duplicates Z: 50 47.975 2.048 0.963 0.660 0.939 0.531 CB 1.566 50 residues pruned to eliminate duplicates Z: 31 32.832 2.032 0.975 0.672 0.933 0.467 CB 1.365 31 residues pruned to eliminate duplicates Z: 7 8.202 1.944 0.484 0.467 0.833 0.500 CB 1.441 7 residues pruned to eliminate duplicates Z: 6 8.159 1.959 0.398 0.483 1.000 0.800 CA 1.355 7 residues pruned to eliminate duplicates Z: 8 5.060 1.527 0.295 0.512 0.857 0.286 CB 1.115 5 residues pruned to eliminate duplicates Z: 52 43.250 2.013 0.862 0.654 0.941 0.510 CB 1.487 52 residues pruned to eliminate duplicates Z: 35 31.847 2.005 0.892 0.677 0.941 0.441 CB 1.300 35 residues pruned to eliminate duplicates Z: 10 14.831 1.975 0.387 0.584 1.000 0.778 CA 1.664 38 residues pruned to eliminate duplicates Z: 7 5.107 1.717 0.538 0.412 1.000 0.500 CA 0.866 8 residues pruned to eliminate duplicates Z: 6 4.438 1.382 0.582 0.490 1.000 1.000 CB 0.917 Z: 20 16.281 1.836 0.525 0.660 0.895 0.579 CB 1.286 5 residues pruned to eliminate duplicates Z: 17 17.049 1.852 0.647 0.719 0.938 0.688 CB 1.223 19 residues pruned to eliminate duplicates Z: 12 11.280 1.891 0.547 0.812 0.909 0.727 CA 0.974 12 residues pruned to eliminate duplicates Z: 29 19.400 1.957 0.676 0.557 0.857 0.500 CB 1.234 29 residues pruned to eliminate duplicates Z: 14 14.849 1.899 0.603 0.798 0.846 0.769 CA 1.231 14 residues pruned to eliminate duplicates Z: 23 20.555 2.000 0.632 0.655 0.909 0.636 CB 1.278 24 residues pruned to eliminate duplicates Z: 16 14.542 1.989 0.418 0.769 0.867 0.667 CB 1.210 16 residues pruned to eliminate duplicates Z: 11 13.309 2.044 0.690 0.700 0.900 0.700 CB 1.128 11 residues pruned to eliminate duplicates Z: 25 20.433 1.968 0.592 0.589 0.875 0.625 CB 1.396 25 residues pruned to eliminate duplicates Z: 18 14.258 1.987 0.903 0.598 0.824 0.588 CB 1.012 18 residues pruned to eliminate duplicates Z: 25 21.822 1.995 0.740 0.601 0.917 0.542 CB 1.271 24 residues pruned to eliminate duplicates Z: 14 17.222 2.012 0.801 0.791 0.923 0.538 CB 1.106 14 residues pruned to eliminate duplicates Z: 24 23.505 1.900 0.818 0.659 0.957 0.652 CB 1.279 25 residues pruned to eliminate duplicates Z: 19 25.252 1.948 0.866 0.784 1.000 0.667 CB 1.275 18 residues pruned to eliminate duplicates Z: 19 19.209 1.927 0.616 0.812 0.944 0.556 CB 1.174 19 residues pruned to eliminate duplicates Z: 29 19.702 1.980 0.665 0.567 0.893 0.571 CB 1.185 29 residues pruned to eliminate duplicates 180 residues left after pruning, divided into chains as follows: A: 17 B: 34 C: 11 D: 20 E: 77 F: 8 G: 13 CC for partial structure against native data = 37.29 % ------------------------------------------------------------------------------ Global autotracing cycle 8 Phases from autotracing cycle 5 used as input for final density modification = 0.300, Contrast = 0.304, Connect. = 0.678 for dens.mod. cycle 1 = 0.305, Contrast = 0.351, Connect. = 0.702 for dens.mod. cycle 2 = 0.308, Contrast = 0.451, Connect. = 0.752 for dens.mod. cycle 3 = 0.306, Contrast = 0.436, Connect. = 0.745 for dens.mod. cycle 4 = 0.307, Contrast = 0.454, Connect. = 0.751 for dens.mod. cycle 5 = 0.307, Contrast = 0.450, Connect. = 0.750 for dens.mod. cycle 6 = 0.307, Contrast = 0.458, Connect. = 0.752 for dens.mod. cycle 7 = 0.307, Contrast = 0.458, Connect. = 0.753 for dens.mod. cycle 8 = 0.307, Contrast = 0.462, Connect. = 0.754 for dens.mod. cycle 9 = 0.307, Contrast = 0.462, Connect. = 0.755 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.32 - 3.34 - 2.93 - 2.66 - 2.47 - 2.33 - 2.18 - 2.09 - 2.00 - 1.92 0.708 0.745 0.616 0.555 0.604 0.646 0.634 0.597 0.526 0.479 0.880 0.921 0.803 0.737 0.771 0.842 0.870 0.790 0.722 0.674 N 1505 1508 1511 1536 1526 1450 1559 1459 1675 1288 Estimated mean FOM = 0.612 Pseudo-free CC = 62.76 % Best trace (cycle 5 with CC 37.61%) was saved as ./2o2g-1.9-parrot-hancs/2o2g-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.3 - FFTs and peak-searches 10.8 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 1250.2 - Tripeptide search 3309.4 - Chain tracing 0.0 - NCS analysis 7.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:08:10 Total time: 4580.86 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 76.71 Used memory is bytes: 15674936