++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:06:31 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: ./2huh-1.5-parrot-hancs/2huh-1.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2huh-1.5-parrot-hancs/2huh-1.5-parrot-hancs.ins Phases from ./2huh-1.5-parrot-hancs/2huh-1.5-parrot-hancs.phi Native data from ./2huh-1.5-parrot-hancs/2huh-1.5-parrot-hancs.hkl Listing output to ./2huh-1.5-parrot-hancs/2huh-1.5-parrot-hancs.lst Phases output to ./2huh-1.5-parrot-hancs/2huh-1.5-parrot-hancs.phs Poly-Ala trace output to ./2huh-1.5-parrot-hancs/2huh-1.5-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 43 21 2 Allowed origin shift code: 9 23961 Reflections read from file ./2huh-1.5-parrot-hancs/2huh-1.5-parrot-hancs.phi 23961 Reflections read from file ./2huh-1.5-parrot-hancs/2huh-1.5-parrot-hancs.hkl 23961 Unique data, highest resolution = 1.540 Angstroms Anisotropic scaling: intensities multiplied by 0.000125h^2 +0.000125k^2 -0.000009l^2 +0.000000kl +0.000000hl +0.000000hk 117 Reflections with d > 1.740 and 0 in range 1.740 > d > 1.540 added Density sharpening factor set to 1.44 Fourier grid = 128 x 128 x 41 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.729 = 0.300, Contrast = 0.360, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.450, Connect. = 0.795 for dens.mod. cycle 2 = 0.300, Contrast = 0.542, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.565, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.825 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 0.588, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.829 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 878 peaks > 0.5 sigma used to seed fragment search Space for about 170 unique residues taking solvent into account 196 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 30.506 2.186 0.764 0.524 0.967 0.500 CB 1.459 B: 42 48.859 2.311 0.995 0.499 0.976 0.561 CB 1.699 C: 38 31.808 2.165 0.819 0.515 0.892 0.568 CB 1.466 38 residues pruned to eliminate duplicates D: 20 17.872 1.983 0.785 0.454 0.895 0.474 CB 1.357 E: 33 38.236 2.239 1.103 0.392 0.938 0.562 CB 1.716 33 residues pruned to eliminate duplicates F: 15 19.324 2.173 0.787 0.420 0.929 0.571 CB 1.556 14 residues pruned to eliminate duplicates G: 12 20.831 2.180 0.817 0.587 0.909 0.636 CB 1.604 12 residues pruned to eliminate duplicates H: 6 13.654 1.825 0.770 0.855 1.000 0.800 CA 1.395 I: 37 37.253 2.187 1.008 0.451 0.944 0.694 CB 1.574 6 residues pruned to eliminate duplicates J: 31 42.403 2.341 1.022 0.513 0.967 0.667 CB 1.671 31 residues pruned to eliminate duplicates K: 13 22.446 2.215 1.050 0.385 0.917 0.500 CB 1.758 13 residues pruned to eliminate duplicates L: 8 20.082 2.073 1.207 0.508 1.000 0.571 CA 1.647 M: 35 32.261 2.143 0.753 0.523 0.971 0.618 CB 1.484 34 residues pruned to eliminate duplicates N: 28 27.211 2.111 0.956 0.472 0.889 0.444 CB 1.467 27 residues pruned to eliminate duplicates O: 7 16.594 1.969 0.866 0.874 0.833 0.833 CA 1.611 7 residues pruned to eliminate duplicates P: 38 49.071 2.331 1.031 0.548 0.973 0.595 CB 1.671 38 residues pruned to eliminate duplicates Q: 23 40.550 2.190 1.067 0.600 1.000 0.591 CA 1.736 23 residues pruned to eliminate duplicates R: 22 27.022 2.252 0.906 0.436 0.905 0.619 CB 1.622 14 residues pruned to eliminate duplicates S: 27 31.055 2.120 0.874 0.602 0.923 0.500 CB 1.508 32 residues pruned to eliminate duplicates T: 18 16.842 1.837 0.743 0.475 0.882 0.588 CA 1.483 20 residues pruned to eliminate duplicates U: 8 17.240 1.927 0.760 0.887 1.000 0.714 CA 1.385 8 residues pruned to eliminate duplicates V: 27 23.201 2.184 1.018 0.409 0.808 0.462 CB 1.407 27 residues pruned to eliminate duplicates W: 33 37.981 2.277 0.904 0.513 0.906 0.656 CB 1.686 35 residues pruned to eliminate duplicates X: 32 41.217 2.299 1.060 0.480 0.903 0.645 CB 1.766 32 residues pruned to eliminate duplicates Y: 9 13.926 2.147 0.921 0.341 0.875 0.375 CB 1.622 4 residues pruned to eliminate duplicates Z: 6 5.259 1.814 0.092 0.780 0.600 0.400 CA 1.546 6 residues pruned to eliminate duplicates Z: 7 18.168 2.124 0.997 0.850 0.833 0.500 CA 1.555 7 residues pruned to eliminate duplicates Z: 44 41.811 2.171 1.032 0.481 0.884 0.581 CB 1.668 44 residues pruned to eliminate duplicates Z: 9 11.284 1.772 0.812 0.546 1.000 0.625 CB 1.188 Z: 9 23.356 2.222 1.341 0.578 1.000 0.750 CB 1.472 9 residues pruned to eliminate duplicates Z: 46 39.440 2.184 0.908 0.516 0.911 0.600 CB 1.523 46 residues pruned to eliminate duplicates Z: 18 22.941 2.064 1.018 0.446 0.882 0.529 CB 1.600 20 residues pruned to eliminate duplicates Z: 32 32.303 2.163 0.840 0.455 0.968 0.645 CB 1.576 32 residues pruned to eliminate duplicates Z: 19 23.532 2.089 0.840 0.502 0.889 0.667 CB 1.621 19 residues pruned to eliminate duplicates Z: 12 12.548 1.998 0.556 0.365 0.909 0.636 CA 1.547 12 residues pruned to eliminate duplicates Z: 32 37.392 2.267 0.888 0.476 0.968 0.613 CB 1.662 32 residues pruned to eliminate duplicates Z: 16 18.645 1.964 0.810 0.516 0.933 0.400 CB 1.428 16 residues pruned to eliminate duplicates Z: 17 13.186 1.995 0.773 0.425 0.875 0.625 CB 1.152 17 residues pruned to eliminate duplicates Z: 29 40.873 2.361 0.866 0.487 0.964 0.643 CB 1.843 29 residues pruned to eliminate duplicates Z: 15 17.452 2.092 0.920 0.546 0.786 0.643 CB 1.414 15 residues pruned to eliminate duplicates Z: 22 27.691 2.293 0.783 0.436 0.905 0.619 CB 1.747 22 residues pruned to eliminate duplicates Z: 29 33.560 2.170 0.802 0.484 0.964 0.571 CB 1.710 73 residues pruned to eliminate duplicates Z: 36 34.703 2.187 0.790 0.512 0.943 0.686 CB 1.571 36 residues pruned to eliminate duplicates Z: 25 32.943 2.200 0.991 0.459 0.917 0.625 CB 1.746 Z: 17 35.978 2.341 0.993 0.573 1.000 0.625 CB 1.796 12 residues pruned to eliminate duplicates Z: 32 44.315 2.336 1.098 0.446 0.968 0.645 CB 1.774 32 residues pruned to eliminate duplicates Z: 59 38.382 2.190 0.842 0.470 0.879 0.603 CB 1.465 59 residues pruned to eliminate duplicates Z: 43 42.109 2.209 1.092 0.499 0.881 0.548 CB 1.598 30 residues pruned to eliminate duplicates Z: 20 28.659 2.117 1.119 0.533 0.947 0.684 CB 1.498 20 residues pruned to eliminate duplicates Z: 6 21.632 2.327 0.934 0.723 1.000 1.000 CB 1.758 6 residues pruned to eliminate duplicates Z: 32 29.320 2.235 0.827 0.436 0.871 0.484 CB 1.583 32 residues pruned to eliminate duplicates Z: 16 8.138 1.840 0.513 0.433 0.933 0.667 CB 0.866 16 residues pruned to eliminate duplicates Z: 15 13.405 2.290 0.354 0.403 0.857 0.571 CB 1.493 15 residues pruned to eliminate duplicates Z: 31 30.933 2.220 0.795 0.541 0.867 0.567 CB 1.572 31 residues pruned to eliminate duplicates Z: 14 13.407 1.733 0.834 0.544 0.923 0.846 CA 1.214 14 residues pruned to eliminate duplicates Z: 6 7.512 1.526 0.387 0.714 1.000 1.000 CB 1.307 6 residues pruned to eliminate duplicates Z: 17 18.540 2.074 1.001 0.438 0.812 0.438 CB 1.465 17 residues pruned to eliminate duplicates Z: 28 29.214 2.127 0.722 0.457 0.963 0.667 CB 1.665 28 residues pruned to eliminate duplicates Z: 36 32.378 2.152 0.596 0.552 0.971 0.514 CB 1.559 36 residues pruned to eliminate duplicates Z: 22 31.396 2.309 0.713 0.511 1.000 0.571 CB 1.713 22 residues pruned to eliminate duplicates Z: 32 40.063 2.182 1.011 0.520 1.000 0.710 CB 1.608 32 residues pruned to eliminate duplicates Z: 15 19.837 2.116 0.888 0.488 0.929 0.643 CB 1.446 11 residues pruned to eliminate duplicates Z: 6 14.478 1.877 0.600 0.815 1.000 1.000 CA 1.640 6 residues pruned to eliminate duplicates Z: 35 29.938 2.125 0.777 0.519 0.941 0.529 CB 1.418 35 residues pruned to eliminate duplicates Z: 32 30.609 2.076 0.979 0.487 0.935 0.645 CB 1.449 32 residues pruned to eliminate duplicates Z: 26 14.482 1.772 0.771 0.427 0.840 0.560 CB 1.186 15 residues pruned to eliminate duplicates Z: 14 16.429 2.102 0.832 0.359 0.846 0.538 CA 1.628 14 residues pruned to eliminate duplicates Z: 9 16.787 1.978 1.155 0.535 0.875 0.875 CB 1.538 8 residues pruned to eliminate duplicates Z: 11 22.616 2.001 1.078 0.641 1.000 0.600 CA 1.507 8 residues pruned to eliminate duplicates Z: 79 50.515 2.177 0.846 0.503 0.949 0.628 CB 1.495 102 residues pruned to eliminate duplicates Z: 18 16.911 2.019 0.762 0.464 0.882 0.647 CB 1.355 Z: 8 13.449 2.014 0.893 0.656 0.857 0.714 CB 1.345 8 residues pruned to eliminate duplicates Z: 17 22.789 2.209 0.668 0.474 0.938 0.500 CB 1.694 17 residues pruned to eliminate duplicates Z: 11 14.798 2.068 0.866 0.501 0.800 0.500 CA 1.514 11 residues pruned to eliminate duplicates Z: 8 4.858 1.923 0.078 0.335 0.857 0.429 CB 1.236 8 residues pruned to eliminate duplicates Z: 11 6.577 1.736 -0.010 0.684 0.700 0.600 CB 1.461 11 residues pruned to eliminate duplicates Z: 22 11.247 1.837 0.528 0.386 0.762 0.524 CB 1.296 22 residues pruned to eliminate duplicates Z: 21 22.731 2.118 0.782 0.467 0.850 0.650 CB 1.639 21 residues pruned to eliminate duplicates Z: 17 11.115 2.053 0.554 0.327 0.812 0.500 CB 1.297 17 residues pruned to eliminate duplicates Z: 18 15.797 2.083 0.662 0.415 0.941 0.647 CB 1.286 36 residues pruned to eliminate duplicates Z: 33 32.573 2.170 0.765 0.548 0.938 0.562 CB 1.530 33 residues pruned to eliminate duplicates Z: 7 12.960 1.828 0.848 0.783 0.833 0.500 CB 1.465 7 residues pruned to eliminate duplicates Z: 16 9.934 1.987 0.190 0.470 0.733 0.533 CB 1.526 16 residues pruned to eliminate duplicates Z: 9 10.432 2.025 0.221 0.662 0.875 0.500 CB 1.468 9 residues pruned to eliminate duplicates Z: 21 30.771 2.331 0.805 0.511 0.950 0.550 CB 1.702 21 residues pruned to eliminate duplicates Z: 12 9.424 1.917 0.441 0.419 0.909 0.636 CB 1.231 Z: 9 11.025 1.786 0.367 0.816 1.000 0.500 CA 1.213 9 residues pruned to eliminate duplicates Z: 10 4.692 1.797 -0.046 0.450 0.778 0.667 CB 1.235 Z: 24 26.082 2.175 0.750 0.416 0.957 0.783 CB 1.632 24 residues pruned to eliminate duplicates Z: 6 6.449 1.912 -0.006 0.790 0.800 0.400 CA 1.471 6 residues pruned to eliminate duplicates Z: 6 7.211 1.859 -0.061 0.819 1.000 0.600 CA 1.401 6 residues pruned to eliminate duplicates Z: 10 8.173 1.750 0.340 0.741 0.778 0.667 CB 1.204 10 residues pruned to eliminate duplicates Z: 13 14.097 1.726 0.637 0.553 1.000 0.500 CB 1.368 13 residues pruned to eliminate duplicates Z: 14 20.567 2.091 0.857 0.558 0.846 0.615 CB 1.641 14 residues pruned to eliminate duplicates Z: 13 14.981 2.036 1.213 0.265 0.833 0.333 CB 1.505 13 residues pruned to eliminate duplicates Z: 16 15.225 1.979 0.770 0.525 0.867 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 8 15.801 1.950 0.900 0.722 1.000 0.857 CA 1.319 8 residues pruned to eliminate duplicates Z: 10 14.908 1.991 0.353 0.727 1.000 0.556 CB 1.504 10 residues pruned to eliminate duplicates Z: 22 29.496 2.262 0.903 0.463 0.905 0.667 CB 1.716 22 residues pruned to eliminate duplicates Z: 17 22.052 2.085 0.828 0.531 0.875 0.688 CB 1.604 17 residues pruned to eliminate duplicates Z: 6 15.345 1.768 1.101 0.871 1.000 0.800 CA 1.347 Z: 6 10.845 1.755 0.548 0.850 1.000 0.400 CA 1.322 6 residues pruned to eliminate duplicates Z: 7 3.801 1.579 0.068 0.672 0.667 0.167 CA 1.178 7 residues pruned to eliminate duplicates Z: 6 2.825 1.661 -0.027 0.511 0.800 0.600 CB 0.966 Z: 14 12.685 1.823 0.914 0.367 0.769 0.462 CB 1.511 14 residues pruned to eliminate duplicates Z: 53 36.846 2.170 0.856 0.510 0.885 0.615 CB 1.419 53 residues pruned to eliminate duplicates Z: 6 2.034 1.598 0.214 0.497 0.400 0.200 N 1.175 6 residues pruned to eliminate duplicates Z: 7 6.787 1.709 0.270 0.820 0.833 0.333 CA 1.161 7 residues pruned to eliminate duplicates Z: 7 20.733 2.321 0.795 0.609 1.000 0.500 CA 1.832 7 residues pruned to eliminate duplicates Z: 9 6.387 1.854 0.585 0.483 0.625 0.500 CA 1.250 9 residues pruned to eliminate duplicates Z: 11 13.480 2.362 0.326 0.386 0.900 0.300 CA 1.708 11 residues pruned to eliminate duplicates Z: 10 5.865 1.685 0.392 0.453 0.778 0.667 CB 1.125 8 residues pruned to eliminate duplicates Z: 8 13.123 1.877 0.442 0.663 1.000 0.714 CA 1.575 12 residues pruned to eliminate duplicates Z: 32 25.298 2.125 0.698 0.470 0.871 0.484 CB 1.490 32 residues pruned to eliminate duplicates Z: 11 16.929 2.161 0.924 0.380 0.900 0.800 CB 1.627 11 residues pruned to eliminate duplicates Z: 48 40.991 2.161 0.915 0.477 0.957 0.638 CB 1.546 48 residues pruned to eliminate duplicates Z: 7 13.232 1.998 0.998 0.755 0.667 0.333 C 1.617 7 residues pruned to eliminate duplicates Z: 6 7.415 1.849 0.705 0.494 0.800 0.800 CB 1.322 6 residues pruned to eliminate duplicates Z: 7 3.969 1.722 0.068 0.440 0.833 0.667 CB 1.125 7 residues pruned to eliminate duplicates Z: 44 38.058 2.222 0.771 0.461 0.977 0.558 CB 1.571 44 residues pruned to eliminate duplicates Z: 13 13.828 2.045 0.455 0.525 1.000 0.667 CB 1.308 13 residues pruned to eliminate duplicates Z: 6 16.842 2.060 1.192 0.699 1.000 0.800 CA 1.391 6 residues pruned to eliminate duplicates Z: 29 44.165 2.352 0.984 0.524 1.000 0.679 CB 1.747 29 residues pruned to eliminate duplicates Z: 12 20.429 2.241 0.820 0.601 0.909 0.545 CB 1.508 12 residues pruned to eliminate duplicates Z: 29 35.486 2.218 0.692 0.596 1.000 0.571 CB 1.631 29 residues pruned to eliminate duplicates Z: 11 6.503 1.671 0.597 0.403 0.700 0.400 CA 1.220 11 residues pruned to eliminate duplicates 6 1.703 1.565 0.046 0.267 0.600 0.200 CA 1.011 ? Z: 11 8.750 2.012 0.317 0.396 0.900 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 6 9.038 1.543 0.653 0.821 1.000 0.600 N 1.199 6 residues pruned to eliminate duplicates Z: 6 4.616 1.625 0.158 0.739 1.000 0.800 N 0.885 Z: 10 7.190 1.745 0.601 0.507 0.778 0.667 CB 1.095 10 residues pruned to eliminate duplicates Z: 25 37.384 2.296 1.000 0.511 1.000 0.708 CB 1.644 25 residues pruned to eliminate duplicates Z: 13 22.639 2.202 0.862 0.445 1.000 0.583 CB 1.687 13 residues pruned to eliminate duplicates Z: 11 7.226 1.741 0.142 0.785 0.800 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 48 34.164 2.123 0.676 0.512 0.915 0.574 CB 1.513 56 residues pruned to eliminate duplicates Z: 6 2.017 1.269 0.215 0.379 0.800 0.600 CB 0.832 Z: 11 9.934 1.950 0.544 0.312 0.900 0.400 CB 1.428 11 residues pruned to eliminate duplicates Z: 6 2.577 1.609 0.635 0.290 0.800 0.400 CB 0.693 6 residues pruned to eliminate duplicates 125 residues left after pruning, divided into chains as follows: A: 5 B: 27 C: 93 CC for partial structure against native data = 35.05 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.472, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.818 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.821 for dens.mod. cycle 5 = 0.300, Contrast = 0.578, Connect. = 0.823 for dens.mod. cycle 6 = 0.300, Contrast = 0.583, Connect. = 0.825 for dens.mod. cycle 7 = 0.300, Contrast = 0.587, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.828 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 961 peaks > 0.5 sigma used to seed fragment search Space for about 170 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 39.361 2.299 0.858 0.509 0.931 0.552 CB 1.821 B: 19 27.306 2.119 0.668 0.610 0.944 0.667 CA 1.736 C: 7 20.992 2.307 1.312 0.617 0.833 0.833 CA 1.726 D: 15 18.088 2.329 0.728 0.409 0.857 0.571 CB 1.543 E: 35 39.047 2.299 0.811 0.487 1.000 0.676 CB 1.629 F: 36 32.380 2.197 0.749 0.467 0.943 0.543 CB 1.561 35 residues pruned to eliminate duplicates G: 53 46.659 2.257 0.870 0.528 0.885 0.615 CB 1.687 47 residues pruned to eliminate duplicates H: 15 17.598 2.010 0.827 0.491 0.929 0.500 CB 1.392 10 residues pruned to eliminate duplicates I: 18 16.585 2.103 0.698 0.407 0.824 0.529 CB 1.509 18 residues pruned to eliminate duplicates J: 12 17.670 1.971 1.036 0.403 0.909 0.727 CB 1.617 12 residues pruned to eliminate duplicates K: 24 40.940 2.352 1.014 0.541 0.957 0.652 CB 1.809 23 residues pruned to eliminate duplicates L: 26 22.579 2.218 0.636 0.501 0.880 0.480 CB 1.413 27 residues pruned to eliminate duplicates M: 8 7.400 1.794 0.753 0.470 0.714 0.571 CA 1.284 8 residues pruned to eliminate duplicates N: 23 37.430 2.393 0.963 0.548 0.864 0.636 CB 1.877 23 residues pruned to eliminate duplicates O: 22 28.351 2.105 0.772 0.610 0.952 0.524 CB 1.569 22 residues pruned to eliminate duplicates P: 47 38.318 2.144 0.791 0.497 0.957 0.543 CB 1.543 47 residues pruned to eliminate duplicates Q: 23 33.020 2.296 0.854 0.443 0.955 0.591 CB 1.837 23 residues pruned to eliminate duplicates R: 9 17.248 2.077 1.158 0.387 1.000 0.750 CB 1.534 9 residues pruned to eliminate duplicates S: 35 37.051 2.217 0.834 0.513 0.971 0.588 CB 1.589 35 residues pruned to eliminate duplicates T: 20 29.777 2.085 1.288 0.452 0.895 0.737 CA 1.680 20 residues pruned to eliminate duplicates U: 22 28.108 2.027 1.063 0.520 0.905 0.381 CA 1.590 16 residues pruned to eliminate duplicates V: 43 42.010 2.267 0.832 0.446 1.000 0.548 CB 1.650 43 residues pruned to eliminate duplicates W: 43 48.771 2.307 0.937 0.551 0.952 0.619 CB 1.683 42 residues pruned to eliminate duplicates X: 10 13.801 2.055 1.179 0.532 0.667 0.667 CA 1.493 10 residues pruned to eliminate duplicates Y: 19 12.366 1.947 0.770 0.420 0.722 0.444 CB 1.273 19 residues pruned to eliminate duplicates Z: 43 38.097 2.238 0.809 0.459 0.905 0.548 CB 1.675 43 residues pruned to eliminate duplicates Z: 21 24.319 2.077 0.895 0.436 0.850 0.500 CA 1.736 21 residues pruned to eliminate duplicates Z: 12 20.503 2.296 0.743 0.448 0.909 0.545 CB 1.793 12 residues pruned to eliminate duplicates Z: 9 18.018 2.129 0.910 0.654 0.875 0.875 CA 1.552 9 residues pruned to eliminate duplicates Z: 32 36.279 2.240 0.783 0.552 0.935 0.581 CB 1.657 32 residues pruned to eliminate duplicates Z: 40 40.438 2.253 0.905 0.420 0.974 0.487 CB 1.683 33 residues pruned to eliminate duplicates Z: 34 36.249 2.253 0.881 0.451 0.970 0.485 CB 1.613 34 residues pruned to eliminate duplicates Z: 24 15.868 1.986 0.617 0.361 0.826 0.435 CB 1.448 24 residues pruned to eliminate duplicates Z: 9 10.104 1.984 0.893 0.511 0.750 0.625 CB 1.254 9 residues pruned to eliminate duplicates Z: 42 44.833 2.271 0.894 0.547 0.951 0.634 CB 1.634 42 residues pruned to eliminate duplicates Z: 43 46.411 2.290 0.827 0.537 1.000 0.690 CB 1.650 43 residues pruned to eliminate duplicates Z: 7 14.239 2.210 0.624 0.370 1.000 0.667 CA 1.860 7 residues pruned to eliminate duplicates Z: 22 37.919 2.288 0.925 0.623 0.952 0.571 CB 1.757 22 residues pruned to eliminate duplicates Z: 44 45.454 2.268 0.872 0.513 0.977 0.581 CB 1.650 44 residues pruned to eliminate duplicates Z: 33 34.044 2.253 0.903 0.464 0.906 0.594 CB 1.606 33 residues pruned to eliminate duplicates Z: 21 27.943 2.240 0.689 0.662 0.900 0.650 CB 1.579 21 residues pruned to eliminate duplicates Z: 37 37.451 2.261 0.835 0.474 0.944 0.667 CB 1.634 37 residues pruned to eliminate duplicates Z: 9 16.285 1.971 0.698 0.690 1.000 0.750 CB 1.446 Z: 13 11.125 1.805 0.804 0.600 0.833 0.500 CB 1.076 13 residues pruned to eliminate duplicates Z: 6 17.983 2.130 0.851 0.759 1.000 0.800 CA 1.620 6 residues pruned to eliminate duplicates Z: 31 29.642 2.127 0.724 0.522 0.900 0.667 CB 1.604 31 residues pruned to eliminate duplicates Z: 30 44.017 2.341 1.099 0.444 1.000 0.621 CB 1.761 30 residues pruned to eliminate duplicates Z: 10 5.884 1.590 0.532 0.466 0.667 0.444 C 1.250 10 residues pruned to eliminate duplicates Z: 23 16.824 1.837 0.559 0.517 0.909 0.591 CB 1.355 17 residues pruned to eliminate duplicates Z: 13 15.574 2.213 0.641 0.451 0.833 0.583 CB 1.563 13 residues pruned to eliminate duplicates Z: 7 8.162 1.988 0.574 0.507 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 38 30.509 2.130 0.747 0.414 0.946 0.541 CB 1.560 38 residues pruned to eliminate duplicates Z: 43 42.881 2.300 0.887 0.518 0.881 0.524 CB 1.700 43 residues pruned to eliminate duplicates Z: 6 21.126 2.263 0.915 0.842 1.000 0.600 CA 1.624 6 residues pruned to eliminate duplicates Z: 10 9.898 1.976 0.237 0.761 0.778 0.444 CB 1.377 10 residues pruned to eliminate duplicates Z: 7 6.914 2.098 0.616 0.763 0.500 0.500 CA 1.318 7 residues pruned to eliminate duplicates Z: 15 13.630 1.971 0.641 0.435 0.929 0.500 CB 1.298 8 residues pruned to eliminate duplicates Z: 15 16.111 2.039 0.632 0.575 0.857 0.786 CB 1.404 31 residues pruned to eliminate duplicates Z: 30 44.082 2.385 0.885 0.537 1.000 0.586 CB 1.757 30 residues pruned to eliminate duplicates Z: 11 10.510 1.797 0.077 0.832 0.900 0.600 CA 1.433 11 residues pruned to eliminate duplicates Z: 41 40.681 2.282 0.921 0.463 0.900 0.650 CB 1.693 41 residues pruned to eliminate duplicates Z: 34 32.012 2.193 0.663 0.519 0.970 0.667 CB 1.547 34 residues pruned to eliminate duplicates Z: 46 37.442 2.182 0.845 0.476 0.911 0.600 CB 1.560 46 residues pruned to eliminate duplicates Z: 9 8.418 1.898 0.485 0.557 0.875 0.500 CB 1.142 9 residues pruned to eliminate duplicates Z: 21 17.772 1.986 0.695 0.448 0.850 0.550 CB 1.464 22 residues pruned to eliminate duplicates Z: 6 5.645 1.371 0.673 0.572 1.000 0.600 CA 1.027 6 residues pruned to eliminate duplicates Z: 37 29.303 2.137 0.728 0.464 0.972 0.667 CB 1.411 37 residues pruned to eliminate duplicates Z: 17 14.202 2.081 0.764 0.427 0.812 0.500 CB 1.283 17 residues pruned to eliminate duplicates Z: 11 7.380 1.762 0.475 0.474 0.900 0.600 CB 1.025 Z: 8 10.138 1.659 0.664 0.794 0.857 0.571 CA 1.252 8 residues pruned to eliminate duplicates Z: 9 20.975 2.202 0.866 0.725 1.000 0.875 CB 1.473 9 residues pruned to eliminate duplicates Z: 8 12.231 2.111 0.946 0.618 0.857 0.857 CA 1.175 8 residues pruned to eliminate duplicates Z: 10 9.969 1.855 0.406 0.530 0.889 0.667 CA 1.391 10 residues pruned to eliminate duplicates Z: 52 34.777 2.172 0.776 0.480 0.882 0.569 CB 1.461 52 residues pruned to eliminate duplicates Z: 25 10.149 1.859 0.431 0.365 0.708 0.333 CB 1.271 25 residues pruned to eliminate duplicates Z: 11 14.671 1.900 0.300 0.724 1.000 0.600 CB 1.535 11 residues pruned to eliminate duplicates Z: 12 10.605 1.816 0.441 0.598 1.000 0.455 CB 1.113 12 residues pruned to eliminate duplicates Z: 9 12.927 1.968 0.343 0.698 1.000 0.625 CB 1.444 9 residues pruned to eliminate duplicates Z: 18 12.775 1.931 0.443 0.457 0.882 0.706 CB 1.318 29 residues pruned to eliminate duplicates Z: 6 11.445 1.935 0.434 0.834 1.000 0.400 CA 1.383 6 residues pruned to eliminate duplicates Z: 34 30.927 2.273 0.731 0.443 0.879 0.576 CB 1.651 34 residues pruned to eliminate duplicates Z: 31 41.037 2.326 0.917 0.526 0.967 0.600 CB 1.693 31 residues pruned to eliminate duplicates Z: 20 28.638 2.123 0.899 0.493 0.947 0.737 CB 1.732 20 residues pruned to eliminate duplicates Z: 18 23.910 2.198 0.828 0.364 0.882 0.529 CA 1.894 18 residues pruned to eliminate duplicates Z: 19 32.815 2.227 0.953 0.486 0.944 0.778 CA 1.910 19 residues pruned to eliminate duplicates Z: 31 32.767 2.182 0.850 0.500 0.933 0.567 CB 1.588 31 residues pruned to eliminate duplicates Z: 27 35.055 2.308 0.982 0.518 0.808 0.692 CB 1.827 27 residues pruned to eliminate duplicates Z: 11 14.729 2.065 0.966 0.383 0.900 0.800 CB 1.444 11 residues pruned to eliminate duplicates Z: 8 6.911 1.973 0.136 0.655 0.857 0.571 CB 1.178 8 residues pruned to eliminate duplicates Z: 7 8.758 1.855 0.069 0.801 0.833 0.167 CA 1.664 7 residues pruned to eliminate duplicates Z: 20 23.087 2.117 0.697 0.490 0.947 0.684 CA 1.572 20 residues pruned to eliminate duplicates Z: 7 10.554 1.699 0.961 0.620 1.000 0.833 CB 1.155 Z: 26 22.080 2.115 0.881 0.381 0.880 0.440 CB 1.432 26 residues pruned to eliminate duplicates Z: 24 37.345 2.329 0.727 0.565 0.957 0.696 CB 1.900 24 residues pruned to eliminate duplicates Z: 33 28.634 2.218 0.742 0.423 0.875 0.531 CB 1.621 33 residues pruned to eliminate duplicates Z: 10 14.699 1.724 0.984 0.605 0.889 0.667 C 1.459 10 residues pruned to eliminate duplicates Z: 6 5.126 1.737 0.208 0.697 0.800 0.400 CB 1.140 6 residues pruned to eliminate duplicates Z: 10 13.547 2.004 0.777 0.430 0.889 0.667 CA 1.534 10 residues pruned to eliminate duplicates Z: 11 5.608 1.765 0.668 0.360 0.600 0.400 CA 1.168 10 residues pruned to eliminate duplicates Z: 10 13.215 1.929 0.732 0.717 0.778 0.778 CA 1.392 10 residues pruned to eliminate duplicates Z: 14 16.476 1.965 0.709 0.511 0.846 0.692 CB 1.590 14 residues pruned to eliminate duplicates Z: 19 26.176 2.284 0.688 0.522 0.889 0.722 CB 1.762 19 residues pruned to eliminate duplicates Z: 39 26.456 2.056 0.729 0.478 0.868 0.632 CB 1.421 39 residues pruned to eliminate duplicates Z: 20 30.677 2.194 0.734 0.679 0.947 0.632 CB 1.657 20 residues pruned to eliminate duplicates Z: 17 11.325 1.943 0.642 0.413 0.750 0.438 CB 1.296 17 residues pruned to eliminate duplicates Z: 19 26.033 2.145 0.685 0.612 0.944 0.667 CB 1.617 19 residues pruned to eliminate duplicates Z: 11 12.137 1.909 0.235 0.717 0.900 0.500 CB 1.486 11 residues pruned to eliminate duplicates Z: 16 12.766 1.910 0.758 0.510 0.733 0.600 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 12.777 1.954 0.502 0.892 1.000 0.833 CA 1.276 7 residues pruned to eliminate duplicates Z: 31 38.958 2.290 1.003 0.476 0.933 0.600 CB 1.703 31 residues pruned to eliminate duplicates Z: 17 12.581 1.905 0.587 0.500 0.875 0.625 CB 1.188 8 residues pruned to eliminate duplicates Z: 23 28.678 2.126 0.710 0.623 0.955 0.636 CB 1.570 23 residues pruned to eliminate duplicates Z: 14 19.048 2.001 0.892 0.440 0.923 0.846 CA 1.607 15 residues pruned to eliminate duplicates Z: 15 6.796 1.755 0.582 0.357 0.857 0.429 CB 0.890 15 residues pruned to eliminate duplicates Z: 7 4.023 1.318 0.108 0.731 0.833 0.667 O 1.096 7 residues pruned to eliminate duplicates Z: 6 8.496 1.526 0.658 0.856 1.000 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 19 23.167 2.284 0.559 0.420 1.000 0.611 CB 1.667 19 residues pruned to eliminate duplicates Z: 17 15.246 1.887 0.668 0.516 0.875 0.500 CB 1.362 17 residues pruned to eliminate duplicates Z: 31 33.846 2.243 0.596 0.559 0.933 0.500 CB 1.746 31 residues pruned to eliminate duplicates Z: 12 6.275 1.849 0.634 0.349 0.727 0.455 CB 1.014 12 residues pruned to eliminate duplicates Z: 13 18.233 1.936 0.932 0.541 0.917 0.750 CB 1.474 13 residues pruned to eliminate duplicates Z: 9 10.951 1.994 0.495 0.523 1.000 0.750 CB 1.269 9 residues pruned to eliminate duplicates Z: 28 22.194 2.124 0.751 0.409 0.778 0.481 CB 1.624 28 residues pruned to eliminate duplicates Z: 9 10.395 1.991 0.053 0.769 0.875 0.375 CB 1.580 9 residues pruned to eliminate duplicates Z: 8 6.858 1.755 0.608 0.354 0.714 0.429 C 1.506 8 residues pruned to eliminate duplicates Z: 37 37.878 2.213 0.778 0.548 0.972 0.639 CB 1.574 37 residues pruned to eliminate duplicates Z: 11 5.167 1.548 0.577 0.398 0.700 0.400 CA 1.064 11 residues pruned to eliminate duplicates Z: 22 32.719 2.225 0.978 0.557 0.952 0.571 CB 1.611 22 residues pruned to eliminate duplicates Z: 30 27.430 2.170 0.559 0.437 1.000 0.724 CB 1.607 30 residues pruned to eliminate duplicates Z: 15 18.504 2.119 0.552 0.453 0.929 0.500 CB 1.699 15 residues pruned to eliminate duplicates Z: 8 8.278 1.883 0.252 0.877 0.714 0.714 CA 1.350 8 residues pruned to eliminate duplicates Z: 33 35.668 2.255 0.752 0.534 0.938 0.656 CB 1.647 33 residues pruned to eliminate duplicates Z: 16 25.675 2.151 0.692 0.627 1.000 0.600 CA 1.616 16 residues pruned to eliminate duplicates Z: 10 5.997 1.704 0.513 0.547 0.778 0.778 N 0.952 10 residues pruned to eliminate duplicates Z: 10 12.175 1.836 1.025 0.401 0.778 0.778 CA 1.559 7 residues pruned to eliminate duplicates Z: 7 6.506 1.742 0.273 0.730 0.833 0.667 CB 1.168 Z: 8 6.698 1.755 0.284 0.679 0.857 0.571 CA 1.112 8 residues pruned to eliminate duplicates Z: 24 30.909 2.077 0.683 0.618 1.000 0.652 CB 1.649 24 residues pruned to eliminate duplicates Z: 25 35.304 2.226 1.031 0.490 0.958 0.708 CB 1.680 25 residues pruned to eliminate duplicates Z: 20 26.955 2.127 0.875 0.602 0.895 0.684 CB 1.573 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.585 1.869 0.442 0.455 0.875 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 19 14.199 1.921 0.700 0.425 0.778 0.389 CB 1.424 19 residues pruned to eliminate duplicates Z: 20 12.409 1.953 0.788 0.345 0.737 0.474 CB 1.309 20 residues pruned to eliminate duplicates Z: 16 10.973 1.861 0.523 0.476 0.800 0.667 CB 1.280 16 residues pruned to eliminate duplicates Z: 17 21.441 2.308 0.578 0.419 0.938 0.562 CB 1.707 17 residues pruned to eliminate duplicates Z: 43 40.567 2.276 0.931 0.491 0.881 0.548 CB 1.631 43 residues pruned to eliminate duplicates Z: 27 27.569 2.220 0.713 0.500 0.962 0.615 CB 1.478 26 residues pruned to eliminate duplicates Z: 6 7.314 1.785 0.603 0.420 0.800 0.600 C 1.554 6 residues pruned to eliminate duplicates Z: 42 40.792 2.271 0.849 0.485 0.927 0.610 CB 1.662 42 residues pruned to eliminate duplicates Z: 44 41.618 2.265 0.880 0.493 0.953 0.535 CB 1.575 44 residues pruned to eliminate duplicates Z: 23 43.057 2.384 1.117 0.557 0.909 0.591 CB 1.892 23 residues pruned to eliminate duplicates Z: 28 32.425 2.314 0.794 0.469 0.963 0.519 CB 1.610 29 residues pruned to eliminate duplicates Z: 6 6.380 1.515 0.258 0.809 1.000 0.600 C 1.144 6 residues pruned to eliminate duplicates Z: 15 27.207 2.312 0.875 0.413 1.000 0.571 CA 1.836 15 residues pruned to eliminate duplicates Z: 12 10.915 2.108 0.451 0.275 0.818 0.364 C 1.698 12 residues pruned to eliminate duplicates Z: 23 33.059 2.283 0.999 0.491 0.955 0.636 CB 1.632 23 residues pruned to eliminate duplicates Z: 43 47.182 2.282 0.935 0.508 0.976 0.571 CB 1.674 43 residues pruned to eliminate duplicates Z: 30 49.158 2.400 1.038 0.538 1.000 0.586 CB 1.799 30 residues pruned to eliminate duplicates Z: 28 41.300 2.270 1.141 0.538 0.963 0.630 CB 1.636 29 residues pruned to eliminate duplicates Z: 6 4.376 1.908 0.366 0.315 0.800 0.600 CA 1.152 6 residues pruned to eliminate duplicates Z: 30 44.544 2.285 1.166 0.490 1.000 0.517 CB 1.688 30 residues pruned to eliminate duplicates Z: 31 39.793 2.344 0.940 0.459 0.967 0.500 CB 1.722 31 residues pruned to eliminate duplicates Z: 30 40.152 2.295 0.969 0.481 0.966 0.517 CB 1.742 30 residues pruned to eliminate duplicates Z: 31 42.317 2.323 0.965 0.501 0.933 0.567 CB 1.812 31 residues pruned to eliminate duplicates Z: 11 24.147 2.327 1.159 0.449 0.900 0.600 C 1.780 11 residues pruned to eliminate duplicates Z: 9 6.953 1.822 0.804 0.431 0.750 0.375 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 7.879 1.731 1.139 0.459 0.750 0.625 CA 1.046 9 residues pruned to eliminate duplicates Z: 8 8.801 1.948 0.941 0.381 0.857 0.571 CB 1.165 8 residues pruned to eliminate duplicates Z: 46 45.839 2.261 0.899 0.496 0.978 0.622 CB 1.635 46 residues pruned to eliminate duplicates Z: 38 41.951 2.334 0.920 0.470 0.919 0.649 CB 1.726 38 residues pruned to eliminate duplicates Z: 45 47.543 2.345 0.841 0.514 0.955 0.636 CB 1.715 45 residues pruned to eliminate duplicates Z: 19 22.548 2.004 0.919 0.440 0.889 0.667 CA 1.654 19 residues pruned to eliminate duplicates Z: 32 27.808 2.252 0.706 0.407 0.871 0.548 CB 1.645 32 residues pruned to eliminate duplicates Z: 10 16.494 2.083 0.998 0.507 0.778 0.556 CB 1.687 10 residues pruned to eliminate duplicates Z: 8 20.143 2.330 1.127 0.594 0.857 0.857 CB 1.639 8 residues pruned to eliminate duplicates Z: 9 14.570 2.196 0.891 0.483 0.875 0.500 CA 1.442 9 residues pruned to eliminate duplicates Z: 18 18.456 2.042 0.937 0.399 0.824 0.588 CA 1.528 18 residues pruned to eliminate duplicates Z: 18 19.402 2.053 1.045 0.373 0.765 0.471 CA 1.680 18 residues pruned to eliminate duplicates Z: 18 31.992 2.220 1.071 0.457 0.941 0.471 CB 1.874 18 residues pruned to eliminate duplicates Z: 30 32.446 2.231 0.841 0.462 0.897 0.483 CB 1.700 30 residues pruned to eliminate duplicates Z: 16 25.274 2.081 1.014 0.461 0.867 0.600 C 1.869 16 residues pruned to eliminate duplicates Z: 10 17.213 1.987 1.073 0.443 0.889 0.444 C 1.662 10 residues pruned to eliminate duplicates Z: 10 21.813 2.094 1.246 0.425 1.000 0.556 C 1.671 10 residues pruned to eliminate duplicates Z: 62 54.456 2.241 0.955 0.465 0.934 0.590 CB 1.766 62 residues pruned to eliminate duplicates Z: 18 30.618 2.186 1.115 0.462 0.941 0.706 CB 1.774 18 residues pruned to eliminate duplicates Z: 9 21.311 2.221 1.246 0.487 0.875 0.750 C 1.748 9 residues pruned to eliminate duplicates Z: 23 28.393 2.235 0.847 0.460 0.864 0.545 CA 1.768 23 residues pruned to eliminate duplicates Z: 31 35.243 2.263 0.948 0.467 0.900 0.600 CB 1.677 31 residues pruned to eliminate duplicates Z: 22 26.811 2.271 0.915 0.386 0.857 0.714 CB 1.772 22 residues pruned to eliminate duplicates Z: 16 19.991 2.143 0.545 0.428 1.000 0.600 CB 1.680 16 residues pruned to eliminate duplicates Z: 38 38.057 2.210 0.748 0.526 0.946 0.541 CB 1.670 38 residues pruned to eliminate duplicates Z: 22 30.283 2.340 0.767 0.482 0.952 0.619 CB 1.709 22 residues pruned to eliminate duplicates Z: 15 19.557 2.297 0.761 0.427 0.857 0.571 CB 1.627 15 residues pruned to eliminate duplicates Z: 24 24.988 2.245 0.735 0.372 0.913 0.522 CB 1.679 24 residues pruned to eliminate duplicates Z: 16 12.031 2.220 0.654 0.261 0.733 0.333 CB 1.515 16 residues pruned to eliminate duplicates Z: 17 16.970 2.213 0.767 0.359 0.812 0.375 CB 1.555 17 residues pruned to eliminate duplicates Z: 46 40.785 2.218 0.738 0.503 0.933 0.511 CB 1.685 46 residues pruned to eliminate duplicates Z: 40 39.094 2.295 0.732 0.513 0.897 0.487 CB 1.733 40 residues pruned to eliminate duplicates Z: 23 24.760 2.178 0.698 0.410 0.955 0.455 CB 1.644 23 residues pruned to eliminate duplicates Z: 41 34.598 2.152 0.754 0.489 0.925 0.550 CB 1.585 41 residues pruned to eliminate duplicates Z: 46 39.559 2.245 0.796 0.488 0.889 0.489 CB 1.666 46 residues pruned to eliminate duplicates Z: 43 48.094 2.267 0.897 0.532 0.952 0.548 CB 1.755 43 residues pruned to eliminate duplicates Z: 47 49.726 2.278 0.931 0.530 0.935 0.478 CB 1.730 47 residues pruned to eliminate duplicates Z: 19 32.860 2.183 0.822 0.657 1.000 0.556 CA 1.684 19 residues pruned to eliminate duplicates Z: 34 29.620 2.214 0.704 0.502 0.818 0.485 CB 1.667 34 residues pruned to eliminate duplicates Z: 31 36.808 2.239 0.772 0.539 0.933 0.467 CB 1.746 31 residues pruned to eliminate duplicates Z: 24 31.218 2.219 0.649 0.596 1.000 0.391 CB 1.622 24 residues pruned to eliminate duplicates Z: 20 35.857 2.297 0.802 0.661 1.000 0.632 CB 1.711 20 residues pruned to eliminate duplicates Z: 19 27.432 2.229 0.623 0.626 0.889 0.444 CB 1.785 19 residues pruned to eliminate duplicates Z: 20 33.368 2.198 0.776 0.660 1.000 0.579 CA 1.690 20 residues pruned to eliminate duplicates Z: 21 29.042 2.141 0.623 0.627 0.950 0.450 CA 1.746 21 residues pruned to eliminate duplicates Z: 31 34.640 2.186 0.713 0.572 1.000 0.600 CB 1.576 31 residues pruned to eliminate duplicates Z: 20 23.264 2.141 0.587 0.610 0.842 0.474 CB 1.679 20 residues pruned to eliminate duplicates Z: 52 37.362 2.154 0.742 0.450 0.902 0.529 CB 1.628 52 residues pruned to eliminate duplicates Z: 40 41.148 2.238 0.771 0.518 0.923 0.615 CA 1.769 40 residues pruned to eliminate duplicates Z: 28 27.460 2.119 0.694 0.540 0.926 0.556 CB 1.529 28 residues pruned to eliminate duplicates Z: 50 47.856 2.243 0.877 0.541 0.939 0.531 CB 1.662 50 residues pruned to eliminate duplicates Z: 7 17.533 2.035 0.949 0.764 1.000 0.833 CA 1.427 7 residues pruned to eliminate duplicates Z: 38 36.357 2.201 0.805 0.448 0.946 0.622 CB 1.679 38 residues pruned to eliminate duplicates Z: 29 37.965 2.341 0.965 0.516 0.929 0.643 CB 1.654 29 residues pruned to eliminate duplicates Z: 12 9.836 2.011 0.991 0.494 0.727 0.545 CB 1.025 12 residues pruned to eliminate duplicates Z: 32 34.011 2.236 0.800 0.491 0.935 0.613 CB 1.636 32 residues pruned to eliminate duplicates Z: 30 35.887 2.273 0.871 0.490 0.966 0.621 CB 1.639 30 residues pruned to eliminate duplicates Z: 35 39.108 2.269 0.801 0.469 1.000 0.588 CB 1.695 35 residues pruned to eliminate duplicates Z: 33 35.668 2.275 0.727 0.513 1.000 0.719 CB 1.585 33 residues pruned to eliminate duplicates Z: 35 32.297 2.189 0.692 0.497 0.971 0.588 CB 1.545 35 residues pruned to eliminate duplicates Z: 28 34.905 2.288 0.822 0.509 1.000 0.556 CB 1.597 28 residues pruned to eliminate duplicates Z: 35 30.925 2.193 0.646 0.458 0.971 0.588 CB 1.580 35 residues pruned to eliminate duplicates Z: 33 44.040 2.358 0.841 0.528 1.000 0.750 CB 1.744 33 residues pruned to eliminate duplicates Z: 41 30.939 2.146 0.710 0.397 0.900 0.550 CB 1.651 41 residues pruned to eliminate duplicates Z: 39 40.065 2.230 0.959 0.519 0.947 0.684 CB 1.541 39 residues pruned to eliminate duplicates Z: 31 43.281 2.289 0.934 0.555 1.000 0.667 CB 1.692 31 residues pruned to eliminate duplicates Z: 30 40.008 2.300 0.911 0.529 0.966 0.724 CB 1.701 30 residues pruned to eliminate duplicates Z: 54 38.206 2.155 0.763 0.459 0.906 0.566 CB 1.590 54 residues pruned to eliminate duplicates Z: 34 37.223 2.273 0.808 0.455 1.000 0.606 CB 1.651 34 residues pruned to eliminate duplicates Z: 35 33.666 2.249 0.688 0.454 0.971 0.706 CB 1.642 35 residues pruned to eliminate duplicates Z: 31 32.095 2.263 0.808 0.476 0.933 0.567 CB 1.571 31 residues pruned to eliminate duplicates Z: 36 37.543 2.257 0.829 0.430 0.971 0.600 CB 1.702 36 residues pruned to eliminate duplicates Z: 37 35.375 2.273 0.778 0.426 0.944 0.583 CB 1.669 37 residues pruned to eliminate duplicates Z: 35 42.149 2.331 0.845 0.474 1.000 0.618 CB 1.726 35 residues pruned to eliminate duplicates Z: 34 35.779 2.250 0.790 0.458 0.970 0.636 CB 1.664 34 residues pruned to eliminate duplicates Z: 33 35.577 2.336 0.637 0.464 0.969 0.625 CB 1.761 33 residues pruned to eliminate duplicates Z: 36 34.608 2.187 0.915 0.491 0.943 0.657 CB 1.495 36 residues pruned to eliminate duplicates Z: 31 37.409 2.290 0.846 0.454 1.000 0.633 CB 1.693 31 residues pruned to eliminate duplicates Z: 33 37.960 2.339 0.763 0.480 0.969 0.688 CB 1.713 33 residues pruned to eliminate duplicates Z: 36 40.230 2.324 0.792 0.490 0.943 0.714 CB 1.748 36 residues pruned to eliminate duplicates Z: 9 15.662 2.182 0.599 0.413 1.000 0.500 CB 1.739 9 residues pruned to eliminate duplicates Z: 37 36.998 2.269 0.803 0.470 0.944 0.694 CB 1.646 37 residues pruned to eliminate duplicates Z: 45 33.871 2.134 0.809 0.437 0.886 0.591 CB 1.593 45 residues pruned to eliminate duplicates Z: 14 18.675 2.064 1.058 0.374 0.923 0.692 CA 1.512 14 residues pruned to eliminate duplicates Z: 39 39.756 2.296 0.851 0.435 0.974 0.605 CB 1.667 39 residues pruned to eliminate duplicates Z: 42 34.499 2.199 0.846 0.432 0.902 0.683 CB 1.579 42 residues pruned to eliminate duplicates Z: 49 41.452 2.150 0.893 0.477 0.938 0.625 CB 1.605 49 residues pruned to eliminate duplicates Z: 14 15.941 2.000 0.882 0.356 0.923 0.615 CA 1.486 14 residues pruned to eliminate duplicates Z: 41 41.139 2.263 0.880 0.461 0.950 0.650 CB 1.674 41 residues pruned to eliminate duplicates Z: 41 40.539 2.273 0.860 0.461 0.925 0.625 CB 1.705 41 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 9 B: 85 C: 43 CC for partial structure against native data = 39.84 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.390, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.453, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.537, Connect. = 0.816 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.819 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.822 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.824 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.826 for dens.mod. cycle 7 = 0.300, Contrast = 0.576, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 0.582, Connect. = 0.827 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 975 peaks > 0.5 sigma used to seed fragment search Space for about 170 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 24.924 2.269 0.603 0.502 0.852 0.630 CB 1.544 B: 43 49.800 2.304 0.992 0.549 0.976 0.619 CB 1.636 28 residues pruned to eliminate duplicates C: 7 14.569 2.172 1.027 0.615 0.833 0.667 CA 1.455 D: 32 30.592 2.261 0.795 0.448 0.871 0.613 CB 1.640 8 residues pruned to eliminate duplicates E: 6 7.746 1.992 0.077 0.824 0.800 0.600 CA 1.524 F: 31 34.557 2.218 0.761 0.547 0.933 0.667 CB 1.653 16 residues pruned to eliminate duplicates G: 41 41.791 2.291 0.869 0.459 0.950 0.650 CA 1.694 6 residues pruned to eliminate duplicates H: 6 12.945 1.925 0.906 0.513 1.000 0.800 CA 1.557 5 residues pruned to eliminate duplicates I: 30 45.838 2.424 0.906 0.501 0.966 0.586 CB 1.907 30 residues pruned to eliminate duplicates J: 32 38.903 2.346 0.844 0.453 0.935 0.516 CB 1.812 32 residues pruned to eliminate duplicates K: 34 24.423 2.120 0.621 0.496 0.879 0.576 CB 1.413 20 residues pruned to eliminate duplicates L: 22 25.654 2.328 0.817 0.402 0.810 0.571 CB 1.811 22 residues pruned to eliminate duplicates M: 30 26.860 2.185 0.650 0.433 0.931 0.517 CB 1.593 29 residues pruned to eliminate duplicates N: 28 28.296 2.274 0.686 0.435 0.852 0.593 CB 1.783 28 residues pruned to eliminate duplicates O: 24 32.139 2.146 0.719 0.634 0.957 0.565 CB 1.675 34 residues pruned to eliminate duplicates P: 6 9.304 1.938 0.500 0.794 0.800 0.600 CA 1.383 6 residues pruned to eliminate duplicates Q: 27 29.895 2.302 0.683 0.508 0.923 0.538 CB 1.626 29 residues pruned to eliminate duplicates R: 35 35.985 2.338 0.718 0.456 0.941 0.588 CB 1.707 35 residues pruned to eliminate duplicates S: 15 16.332 2.205 0.694 0.335 0.857 0.571 CB 1.633 15 residues pruned to eliminate duplicates T: 25 30.942 2.293 0.850 0.457 0.875 0.625 CB 1.779 25 residues pruned to eliminate duplicates U: 31 21.831 2.115 0.644 0.372 0.867 0.500 CB 1.517 14 residues pruned to eliminate duplicates V: 19 24.831 2.098 1.028 0.452 0.889 0.611 CB 1.626 19 residues pruned to eliminate duplicates W: 17 16.684 2.005 0.767 0.461 0.812 0.500 CA 1.509 17 residues pruned to eliminate duplicates X: 44 49.334 2.304 0.879 0.513 0.953 0.628 CB 1.799 44 residues pruned to eliminate duplicates Y: 32 33.228 2.253 0.721 0.522 0.903 0.581 CA 1.668 32 residues pruned to eliminate duplicates Z: 17 13.831 1.916 0.727 0.430 0.812 0.688 CB 1.383 17 residues pruned to eliminate duplicates Z: 21 40.500 2.456 0.823 0.551 1.000 0.800 CB 1.924 21 residues pruned to eliminate duplicates Z: 11 17.916 1.982 0.742 0.692 0.900 0.700 CA 1.530 8 residues pruned to eliminate duplicates Z: 19 20.091 1.942 0.883 0.448 0.833 0.667 C 1.639 19 residues pruned to eliminate duplicates Z: 43 38.237 2.333 0.705 0.490 0.952 0.571 CB 1.573 43 residues pruned to eliminate duplicates Z: 30 25.111 2.187 0.540 0.445 0.966 0.655 CB 1.518 30 residues pruned to eliminate duplicates Z: 37 37.340 2.291 0.852 0.439 0.944 0.639 CB 1.654 37 residues pruned to eliminate duplicates Z: 11 5.264 1.942 0.229 0.417 0.800 0.700 CB 0.951 Z: 37 29.328 2.198 0.705 0.410 0.917 0.667 CB 1.563 37 residues pruned to eliminate duplicates Z: 17 15.221 2.050 0.644 0.439 0.875 0.562 CB 1.374 17 residues pruned to eliminate duplicates Z: 32 45.956 2.298 1.008 0.516 1.000 0.677 CB 1.760 32 residues pruned to eliminate duplicates Z: 7 9.412 1.782 0.670 0.514 1.000 0.833 CA 1.273 7 residues pruned to eliminate duplicates Z: 43 40.991 2.293 0.822 0.488 0.929 0.500 CB 1.649 43 residues pruned to eliminate duplicates Z: 14 14.574 2.231 0.447 0.420 0.923 0.538 CA 1.475 14 residues pruned to eliminate duplicates Z: 7 22.222 2.163 0.983 0.830 1.000 0.667 CA 1.591 7 residues pruned to eliminate duplicates Z: 18 16.768 1.963 0.749 0.475 0.824 0.529 CB 1.475 18 residues pruned to eliminate duplicates Z: 14 14.964 2.203 0.552 0.414 0.846 0.615 CA 1.569 14 residues pruned to eliminate duplicates Z: 46 38.245 2.206 0.761 0.420 0.978 0.622 CB 1.631 75 residues pruned to eliminate duplicates Z: 18 16.965 2.010 0.637 0.453 0.941 0.412 CB 1.394 20 residues pruned to eliminate duplicates Z: 71 47.695 2.190 0.824 0.455 0.871 0.529 CB 1.716 87 residues pruned to eliminate duplicates Z: 15 17.391 2.140 1.001 0.402 0.714 0.643 CB 1.684 15 residues pruned to eliminate duplicates Z: 21 19.813 2.057 0.902 0.464 0.850 0.650 CB 1.382 21 residues pruned to eliminate duplicates Z: 23 15.329 2.006 0.596 0.430 0.864 0.636 CB 1.270 23 residues pruned to eliminate duplicates Z: 9 8.501 2.079 0.415 0.366 0.750 0.375 CA 1.573 9 residues pruned to eliminate duplicates Z: 36 18.872 1.958 0.679 0.312 0.829 0.514 CB 1.442 17 residues pruned to eliminate duplicates Z: 33 36.006 2.326 0.750 0.509 0.938 0.562 CB 1.653 33 residues pruned to eliminate duplicates Z: 15 13.509 2.149 0.211 0.475 0.929 0.643 CB 1.532 15 residues pruned to eliminate duplicates Z: 37 49.483 2.389 1.028 0.496 0.972 0.583 CB 1.758 37 residues pruned to eliminate duplicates Z: 50 31.993 2.138 0.600 0.493 0.918 0.551 CB 1.464 50 residues pruned to eliminate duplicates Z: 30 29.990 2.321 0.553 0.536 0.897 0.586 CB 1.663 30 residues pruned to eliminate duplicates Z: 8 14.719 2.154 0.722 0.574 0.857 0.857 CA 1.630 8 residues pruned to eliminate duplicates Z: 11 7.047 1.852 0.037 0.665 0.700 0.500 CA 1.423 11 residues pruned to eliminate duplicates Z: 30 31.721 2.278 0.632 0.464 1.000 0.690 CB 1.643 30 residues pruned to eliminate duplicates Z: 7 8.834 1.969 0.669 0.575 0.667 0.667 CB 1.531 Z: 31 36.576 2.284 0.775 0.528 0.967 0.633 CB 1.658 31 residues pruned to eliminate duplicates Z: 24 37.009 2.263 0.968 0.490 0.957 0.609 CB 1.830 24 residues pruned to eliminate duplicates Z: 10 10.686 1.845 0.102 0.775 0.889 0.444 CA 1.546 10 residues pruned to eliminate duplicates Z: 7 7.315 1.782 0.127 0.815 0.833 0.667 CA 1.358 7 residues pruned to eliminate duplicates Z: 6 9.814 1.953 0.937 0.668 0.800 0.400 CA 1.242 6 residues pruned to eliminate duplicates Z: 30 32.910 2.267 0.706 0.462 1.000 0.552 CB 1.643 30 residues pruned to eliminate duplicates Z: 25 14.584 1.978 0.521 0.338 0.875 0.417 CB 1.350 29 residues pruned to eliminate duplicates Z: 10 13.026 2.077 1.075 0.297 0.778 0.444 CA 1.625 10 residues pruned to eliminate duplicates Z: 6 16.570 1.983 0.737 0.837 1.000 0.400 CA 1.608 6 residues pruned to eliminate duplicates Z: 30 30.212 2.070 0.824 0.521 0.966 0.690 CB 1.508 30 residues pruned to eliminate duplicates Z: 45 26.442 2.127 0.662 0.391 0.864 0.545 CB 1.465 45 residues pruned to eliminate duplicates Z: 6 2.243 1.544 0.298 0.538 0.600 0.400 CB 0.804 Z: 11 8.354 1.816 0.844 0.302 0.700 0.400 CA 1.404 11 residues pruned to eliminate duplicates Z: 31 47.277 2.380 0.986 0.524 0.967 0.600 CB 1.845 31 residues pruned to eliminate duplicates Z: 6 12.093 1.961 0.481 0.801 1.000 0.600 CA 1.432 6 residues pruned to eliminate duplicates Z: 11 7.152 1.729 0.145 0.659 0.700 0.600 CA 1.407 11 residues pruned to eliminate duplicates Z: 6 11.168 2.012 1.273 0.469 0.800 0.400 CB 1.409 6 residues pruned to eliminate duplicates Z: 6 9.613 1.967 0.345 0.783 0.800 0.800 CA 1.583 6 residues pruned to eliminate duplicates Z: 6 10.830 1.951 0.240 0.856 1.000 0.400 CA 1.478 6 residues pruned to eliminate duplicates Z: 16 26.755 2.072 1.126 0.481 0.933 0.733 CA 1.713 16 residues pruned to eliminate duplicates Z: 12 14.317 1.746 0.516 0.751 1.000 0.455 CA 1.303 12 residues pruned to eliminate duplicates Z: 13 7.134 1.738 0.488 0.519 0.667 0.417 CB 1.172 6 residues pruned to eliminate duplicates Z: 10 6.756 1.792 0.647 0.432 0.778 0.556 CB 1.052 10 residues pruned to eliminate duplicates Z: 44 49.539 2.323 0.943 0.559 0.930 0.651 CB 1.699 57 residues pruned to eliminate duplicates Z: 24 21.084 2.017 0.686 0.516 0.957 0.783 CB 1.330 24 residues pruned to eliminate duplicates Z: 11 13.144 1.894 0.307 0.710 0.900 0.700 CB 1.542 11 residues pruned to eliminate duplicates Z: 9 10.539 1.822 0.398 0.801 0.750 0.500 CA 1.498 9 residues pruned to eliminate duplicates Z: 18 12.611 1.951 0.642 0.397 0.765 0.529 CB 1.392 18 residues pruned to eliminate duplicates Z: 28 27.449 2.153 0.722 0.497 0.889 0.593 CA 1.609 28 residues pruned to eliminate duplicates Z: 17 16.878 2.075 0.730 0.446 0.938 0.500 CB 1.326 17 residues pruned to eliminate duplicates Z: 10 14.169 1.870 0.484 0.699 1.000 0.444 CB 1.419 10 residues pruned to eliminate duplicates Z: 26 14.173 1.932 0.481 0.428 0.760 0.600 CB 1.405 26 residues pruned to eliminate duplicates Z: 7 5.569 2.115 0.052 0.659 0.667 0.667 CB 1.323 7 residues pruned to eliminate duplicates Z: 28 36.391 2.321 0.838 0.494 0.963 0.630 CB 1.716 28 residues pruned to eliminate duplicates Z: 7 3.595 1.500 0.181 0.523 0.667 0.500 CB 1.215 Z: 9 11.647 1.784 0.730 0.454 0.875 0.625 CA 1.599 7 residues pruned to eliminate duplicates Z: 11 9.572 1.958 0.307 0.410 1.000 0.600 CA 1.299 11 residues pruned to eliminate duplicates Z: 17 13.772 2.065 0.402 0.433 0.875 0.438 CB 1.457 17 residues pruned to eliminate duplicates Z: 35 35.038 2.231 0.770 0.507 0.941 0.735 CB 1.606 35 residues pruned to eliminate duplicates Z: 34 31.699 2.202 0.490 0.569 0.970 0.576 CB 1.622 34 residues pruned to eliminate duplicates Z: 7 7.071 1.679 0.313 0.744 0.833 0.333 CB 1.263 7 residues pruned to eliminate duplicates Z: 8 7.612 1.650 0.186 0.826 0.857 0.571 CB 1.293 8 residues pruned to eliminate duplicates Z: 7 11.386 1.832 0.513 0.784 1.000 0.833 CA 1.306 7 residues pruned to eliminate duplicates Z: 6 7.643 1.836 0.252 0.728 1.000 0.400 CB 1.210 6 residues pruned to eliminate duplicates Z: 44 40.616 2.191 0.872 0.486 0.953 0.651 CB 1.607 44 residues pruned to eliminate duplicates Z: 9 6.989 1.780 -0.018 0.599 1.000 0.625 CB 1.287 9 residues pruned to eliminate duplicates Z: 15 17.321 2.157 0.562 0.502 0.929 0.643 CA 1.476 15 residues pruned to eliminate duplicates Z: 17 16.147 2.012 0.709 0.458 1.000 0.625 CB 1.225 17 residues pruned to eliminate duplicates Z: 9 14.225 1.976 0.626 0.607 0.875 0.500 CA 1.616 9 residues pruned to eliminate duplicates Z: 18 16.230 1.983 0.795 0.480 0.765 0.471 CB 1.476 25 residues pruned to eliminate duplicates Z: 22 21.567 2.076 0.499 0.479 1.000 0.571 CB 1.544 22 residues pruned to eliminate duplicates Z: 28 24.709 2.188 0.574 0.445 0.889 0.630 CB 1.644 28 residues pruned to eliminate duplicates Z: 13 7.440 1.735 0.369 0.361 1.000 0.583 CB 1.051 13 residues pruned to eliminate duplicates Z: 6 15.400 1.982 0.883 0.866 1.000 0.800 CA 1.351 6 residues pruned to eliminate duplicates Z: 35 42.324 2.352 0.927 0.475 1.000 0.618 CB 1.644 35 residues pruned to eliminate duplicates Z: 15 11.795 1.864 0.427 0.477 0.857 0.571 CB 1.416 15 residues pruned to eliminate duplicates Z: 9 10.889 1.637 0.697 0.782 1.000 0.125 CB 1.081 9 residues pruned to eliminate duplicates Z: 45 35.843 2.135 0.638 0.532 0.955 0.636 CB 1.570 45 residues pruned to eliminate duplicates Z: 10 18.113 2.081 0.852 0.454 1.000 0.778 CA 1.642 10 residues pruned to eliminate duplicates Z: 8 10.710 1.812 0.552 0.684 0.857 0.571 CB 1.418 8 residues pruned to eliminate duplicates Z: 25 36.397 2.271 0.837 0.546 0.958 0.708 CB 1.777 25 residues pruned to eliminate duplicates 6 1.658 1.308 -0.252 0.580 1.000 0.800 C 0.701 ? Z: 10 14.759 1.998 0.444 0.644 0.889 0.444 CB 1.677 10 residues pruned to eliminate duplicates Z: 9 9.856 1.942 0.716 0.493 0.750 0.500 CA 1.404 7 1.699 1.485 -0.107 0.361 0.667 0.333 C 0.910 ? Z: 49 39.267 2.203 0.695 0.526 0.917 0.583 CB 1.615 49 residues pruned to eliminate duplicates Z: 19 13.074 1.988 0.610 0.440 0.889 0.667 CB 1.152 19 residues pruned to eliminate duplicates Z: 19 21.353 2.094 0.681 0.577 0.833 0.444 CB 1.593 19 residues pruned to eliminate duplicates Z: 23 9.249 1.518 0.397 0.328 0.818 0.500 CB 1.372 23 residues pruned to eliminate duplicates Z: 7 10.243 1.945 0.314 0.669 1.000 0.500 CA 1.400 7 residues pruned to eliminate duplicates Z: 45 28.741 2.121 0.585 0.421 0.909 0.614 CB 1.539 45 residues pruned to eliminate duplicates Z: 8 20.389 1.922 1.296 0.901 1.000 0.714 CA 1.247 8 residues pruned to eliminate duplicates Z: 6 2.480 1.363 0.337 0.368 0.800 0.600 CB 0.877 6 residues pruned to eliminate duplicates Z: 6 4.137 1.520 0.185 0.596 0.800 0.800 C 1.171 Z: 32 30.303 2.182 0.838 0.454 0.935 0.645 CB 1.520 32 residues pruned to eliminate duplicates Z: 9 12.307 1.835 0.666 0.540 1.000 0.750 CA 1.369 9 residues pruned to eliminate duplicates Z: 19 14.638 1.871 0.639 0.529 0.944 0.556 CB 1.158 19 residues pruned to eliminate duplicates Z: 29 28.699 2.238 0.748 0.438 0.893 0.571 CB 1.656 29 residues pruned to eliminate duplicates Z: 7 3.000 1.388 0.383 0.310 0.833 0.500 CB 0.945 Z: 32 25.767 2.152 0.711 0.465 0.968 0.613 CB 1.346 32 residues pruned to eliminate duplicates Z: 22 15.254 1.927 0.593 0.486 0.810 0.381 CB 1.359 22 residues pruned to eliminate duplicates Z: 20 10.987 1.805 0.554 0.402 0.737 0.526 CB 1.353 20 residues pruned to eliminate duplicates Z: 32 32.460 2.244 0.713 0.478 0.903 0.613 CB 1.717 32 residues pruned to eliminate duplicates Z: 13 14.526 2.049 0.633 0.420 0.917 0.667 CA 1.487 13 residues pruned to eliminate duplicates Z: 12 17.069 2.108 0.777 0.348 0.909 0.545 CB 1.781 12 residues pruned to eliminate duplicates Z: 26 22.426 2.114 0.504 0.513 0.920 0.480 CB 1.513 26 residues pruned to eliminate duplicates Z: 43 38.809 2.200 0.669 0.529 0.952 0.548 CB 1.664 43 residues pruned to eliminate duplicates Z: 17 21.596 2.093 0.659 0.554 1.000 0.750 CB 1.476 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 14.794 2.032 0.564 0.541 0.867 0.667 CB 1.332 17 residues pruned to eliminate duplicates Z: 6 5.834 1.749 0.382 0.439 1.000 0.600 CA 1.150 6 residues pruned to eliminate duplicates Z: 17 16.330 1.968 0.730 0.462 0.875 0.625 CB 1.424 17 residues pruned to eliminate duplicates Z: 43 43.842 2.308 0.794 0.523 0.929 0.548 CB 1.719 43 residues pruned to eliminate duplicates Z: 17 13.980 2.114 0.446 0.480 0.875 0.375 CB 1.334 17 residues pruned to eliminate duplicates Z: 43 39.259 2.362 0.620 0.482 0.952 0.595 CB 1.693 43 residues pruned to eliminate duplicates Z: 16 16.621 2.131 0.456 0.535 0.933 0.467 CB 1.433 16 residues pruned to eliminate duplicates Z: 37 34.416 2.249 0.626 0.494 0.917 0.611 CB 1.720 37 residues pruned to eliminate duplicates Z: 19 13.952 1.899 0.596 0.423 0.778 0.389 CB 1.512 19 residues pruned to eliminate duplicates Z: 21 15.711 2.038 0.585 0.403 0.800 0.550 CB 1.505 21 residues pruned to eliminate duplicates Z: 35 38.896 2.255 0.765 0.547 0.941 0.676 CB 1.700 35 residues pruned to eliminate duplicates Z: 30 23.057 2.255 0.437 0.451 0.897 0.448 CB 1.550 30 residues pruned to eliminate duplicates Z: 28 23.879 2.253 0.542 0.455 0.889 0.593 CB 1.558 28 residues pruned to eliminate duplicates Z: 19 11.843 1.956 0.408 0.489 0.889 0.500 CB 1.153 19 residues pruned to eliminate duplicates Z: 44 46.066 2.328 0.845 0.546 0.930 0.605 CB 1.681 44 residues pruned to eliminate duplicates Z: 42 50.358 2.390 0.805 0.532 1.000 0.561 CB 1.767 42 residues pruned to eliminate duplicates Z: 43 49.731 2.368 0.910 0.531 0.929 0.571 CB 1.771 43 residues pruned to eliminate duplicates Z: 22 35.009 2.385 0.771 0.496 0.952 0.667 CB 1.907 22 residues pruned to eliminate duplicates Z: 24 30.102 2.266 0.851 0.514 0.913 0.696 CB 1.616 24 residues pruned to eliminate duplicates Z: 27 27.124 2.310 0.642 0.477 0.885 0.538 CB 1.623 27 residues pruned to eliminate duplicates Z: 31 40.277 2.347 0.991 0.431 0.900 0.467 CB 1.878 31 residues pruned to eliminate duplicates Z: 23 35.643 2.291 0.956 0.482 0.909 0.591 CA 1.899 23 residues pruned to eliminate duplicates Z: 43 50.890 2.337 0.920 0.561 0.929 0.595 CB 1.776 43 residues pruned to eliminate duplicates Z: 30 48.184 2.372 0.938 0.507 1.000 0.586 CB 1.932 30 residues pruned to eliminate duplicates Z: 13 24.428 2.203 0.836 0.627 0.917 0.583 CA 1.688 13 residues pruned to eliminate duplicates Z: 30 53.143 2.433 1.006 0.522 1.000 0.552 CB 1.979 30 residues pruned to eliminate duplicates Z: 8 13.180 2.037 0.781 0.532 1.000 0.571 CA 1.331 8 residues pruned to eliminate duplicates Z: 22 43.257 2.363 0.964 0.619 0.952 0.619 CB 1.909 22 residues pruned to eliminate duplicates Z: 24 29.850 2.283 0.789 0.472 0.870 0.609 CB 1.804 24 residues pruned to eliminate duplicates Z: 24 36.010 2.321 0.846 0.528 0.957 0.609 CB 1.783 24 residues pruned to eliminate duplicates Z: 23 40.421 2.418 0.953 0.492 0.955 0.636 CB 1.926 23 residues pruned to eliminate duplicates Z: 35 43.090 2.258 0.997 0.522 0.912 0.647 CB 1.759 35 residues pruned to eliminate duplicates Z: 43 50.240 2.344 0.947 0.531 0.952 0.571 CB 1.730 43 residues pruned to eliminate duplicates Z: 6 6.062 1.729 0.835 0.406 0.800 0.800 CB 1.178 6 residues pruned to eliminate duplicates Z: 34 22.919 2.122 0.525 0.445 0.879 0.485 CB 1.485 34 residues pruned to eliminate duplicates Z: 43 43.803 2.366 0.801 0.494 0.952 0.524 CB 1.676 43 residues pruned to eliminate duplicates Z: 44 45.496 2.338 0.842 0.513 0.977 0.535 CB 1.628 44 residues pruned to eliminate duplicates Z: 22 35.595 2.331 0.818 0.593 0.952 0.571 CB 1.761 21 residues pruned to eliminate duplicates Z: 7 11.788 1.945 1.247 0.378 0.833 0.500 CA 1.504 7 residues pruned to eliminate duplicates Z: 43 43.797 2.353 0.834 0.494 0.976 0.524 CB 1.615 43 residues pruned to eliminate duplicates Z: 44 43.726 2.339 0.807 0.489 0.930 0.535 CB 1.714 44 residues pruned to eliminate duplicates Z: 48 36.803 2.200 0.766 0.411 0.872 0.468 CB 1.739 48 residues pruned to eliminate duplicates Z: 47 44.280 2.283 1.003 0.449 0.913 0.609 CB 1.648 31 residues pruned to eliminate duplicates Z: 6 4.698 1.646 0.634 0.504 0.800 0.200 N 0.973 6 residues pruned to eliminate duplicates Z: 8 14.185 2.025 0.951 0.612 0.857 0.857 CB 1.424 8 residues pruned to eliminate duplicates Z: 6 7.180 1.943 0.612 0.470 0.800 0.600 CB 1.322 6 residues pruned to eliminate duplicates Z: 31 31.216 2.259 0.812 0.442 0.867 0.600 CB 1.705 31 residues pruned to eliminate duplicates Z: 17 25.435 2.224 0.952 0.472 0.875 0.625 CB 1.723 17 residues pruned to eliminate duplicates Z: 17 18.933 2.058 0.936 0.420 0.750 0.688 C 1.722 17 residues pruned to eliminate duplicates Z: 6 3.405 1.583 0.081 0.338 1.000 0.400 CA 1.062 6 residues pruned to eliminate duplicates Z: 29 32.180 2.264 0.809 0.454 0.893 0.571 CB 1.743 29 residues pruned to eliminate duplicates Z: 17 20.118 2.021 0.904 0.424 0.875 0.625 CA 1.617 17 residues pruned to eliminate duplicates Z: 32 34.250 2.276 0.941 0.463 0.871 0.710 CB 1.660 32 residues pruned to eliminate duplicates Z: 29 28.585 2.194 0.703 0.441 0.893 0.571 CA 1.720 29 residues pruned to eliminate duplicates Z: 47 38.707 2.238 0.722 0.525 0.870 0.609 CB 1.661 47 residues pruned to eliminate duplicates Z: 13 20.850 2.305 0.661 0.472 0.917 0.500 CA 1.766 13 residues pruned to eliminate duplicates Z: 54 37.608 2.207 0.641 0.478 0.925 0.566 CB 1.578 54 residues pruned to eliminate duplicates Z: 16 20.804 2.276 0.765 0.451 0.867 0.600 CB 1.622 16 residues pruned to eliminate duplicates Z: 21 15.566 2.159 0.647 0.375 0.800 0.450 CB 1.399 21 residues pruned to eliminate duplicates Z: 47 42.276 2.226 0.953 0.419 0.913 0.565 CB 1.708 47 residues pruned to eliminate duplicates Z: 6 4.194 1.955 0.713 0.313 0.800 0.400 CB 0.861 6 residues pruned to eliminate duplicates Z: 15 19.094 2.189 0.598 0.493 0.929 0.571 CB 1.582 15 residues pruned to eliminate duplicates Z: 31 33.554 2.270 0.680 0.549 0.933 0.500 CB 1.641 31 residues pruned to eliminate duplicates Z: 45 39.273 2.236 0.719 0.544 0.932 0.545 CB 1.584 45 residues pruned to eliminate duplicates Z: 39 35.898 2.216 0.668 0.529 0.947 0.553 CB 1.616 39 residues pruned to eliminate duplicates Z: 33 27.399 2.168 0.479 0.567 0.906 0.531 CB 1.563 33 residues pruned to eliminate duplicates Z: 48 32.552 2.215 0.628 0.516 0.830 0.574 CB 1.561 48 residues pruned to eliminate duplicates Z: 21 25.270 2.180 0.703 0.554 0.800 0.400 CB 1.805 21 residues pruned to eliminate duplicates Z: 37 30.246 2.085 0.747 0.500 0.889 0.500 CB 1.557 37 residues pruned to eliminate duplicates Z: 20 23.031 2.001 0.517 0.609 0.947 0.526 CA 1.658 20 residues pruned to eliminate duplicates Z: 19 21.143 2.087 0.410 0.554 0.889 0.556 CA 1.808 19 residues pruned to eliminate duplicates Z: 62 44.925 2.196 0.765 0.483 0.951 0.541 CB 1.588 62 residues pruned to eliminate duplicates Z: 57 34.059 2.121 0.577 0.483 0.875 0.536 CB 1.582 57 residues pruned to eliminate duplicates Z: 18 25.377 2.128 0.756 0.624 0.882 0.471 CB 1.661 18 residues pruned to eliminate duplicates Z: 48 39.164 2.203 0.631 0.510 0.936 0.596 CB 1.682 48 residues pruned to eliminate duplicates Z: 36 39.791 2.231 0.759 0.489 0.943 0.571 CB 1.838 36 residues pruned to eliminate duplicates Z: 24 31.630 2.174 0.803 0.645 0.913 0.565 CB 1.609 24 residues pruned to eliminate duplicates Z: 32 32.408 2.186 0.681 0.576 0.903 0.484 CB 1.630 32 residues pruned to eliminate duplicates Z: 27 35.037 2.113 0.807 0.596 0.962 0.692 CA 1.707 27 residues pruned to eliminate duplicates Z: 63 43.354 2.180 0.760 0.474 0.903 0.548 CB 1.632 63 residues pruned to eliminate duplicates Z: 47 37.777 2.198 0.671 0.496 0.978 0.652 CB 1.557 47 residues pruned to eliminate duplicates Z: 33 26.701 2.123 0.775 0.415 0.812 0.500 CA 1.685 33 residues pruned to eliminate duplicates Z: 36 41.277 2.310 0.848 0.494 0.943 0.657 CB 1.743 36 residues pruned to eliminate duplicates Z: 36 40.833 2.276 0.861 0.479 0.943 0.629 CB 1.765 36 residues pruned to eliminate duplicates Z: 31 30.677 2.321 0.696 0.434 0.900 0.500 CB 1.693 31 residues pruned to eliminate duplicates Z: 33 31.848 2.274 0.705 0.513 0.906 0.625 CB 1.581 33 residues pruned to eliminate duplicates Z: 41 35.576 2.213 0.760 0.418 0.975 0.575 CB 1.614 50 residues pruned to eliminate duplicates Z: 32 38.573 2.318 0.861 0.483 1.000 0.613 CB 1.634 32 residues pruned to eliminate duplicates Z: 35 39.298 2.309 0.790 0.491 0.971 0.676 CB 1.695 35 residues pruned to eliminate duplicates Z: 32 37.632 2.273 0.749 0.523 1.000 0.677 CB 1.662 32 residues pruned to eliminate duplicates Z: 38 33.465 2.253 0.697 0.394 0.973 0.676 CB 1.654 38 residues pruned to eliminate duplicates Z: 42 38.498 2.227 0.781 0.417 1.000 0.488 CA 1.653 42 residues pruned to eliminate duplicates Z: 36 40.652 2.311 0.889 0.441 0.943 0.600 CB 1.774 36 residues pruned to eliminate duplicates Z: 37 35.110 2.223 0.691 0.409 0.972 0.639 CB 1.762 37 residues pruned to eliminate duplicates Z: 31 44.086 2.383 0.965 0.504 1.000 0.667 CB 1.712 31 residues pruned to eliminate duplicates Z: 29 32.227 2.306 0.785 0.480 0.964 0.536 CB 1.565 29 residues pruned to eliminate duplicates Z: 33 38.593 2.272 0.881 0.463 1.000 0.562 CB 1.658 33 residues pruned to eliminate duplicates Z: 33 38.177 2.294 0.823 0.476 0.969 0.625 CB 1.706 33 residues pruned to eliminate duplicates Z: 30 34.636 2.297 0.757 0.457 0.966 0.655 CB 1.725 30 residues pruned to eliminate duplicates Z: 34 36.448 2.298 0.774 0.454 0.970 0.636 CA 1.682 34 residues pruned to eliminate duplicates Z: 29 40.558 2.370 0.860 0.491 1.000 0.679 CB 1.754 29 residues pruned to eliminate duplicates Z: 30 31.360 2.279 0.680 0.447 0.966 0.552 CA 1.664 30 residues pruned to eliminate duplicates Z: 36 41.030 2.260 0.781 0.490 1.000 0.600 CB 1.740 36 residues pruned to eliminate duplicates Z: 34 28.925 2.221 0.691 0.386 0.939 0.485 CB 1.611 34 residues pruned to eliminate duplicates Z: 35 42.033 2.251 0.864 0.552 1.000 0.588 CA 1.632 35 residues pruned to eliminate duplicates Z: 31 38.313 2.305 0.798 0.488 1.000 0.667 CA 1.708 31 residues pruned to eliminate duplicates Z: 32 37.237 2.310 0.758 0.506 0.968 0.710 CB 1.691 32 residues pruned to eliminate duplicates Z: 28 33.585 2.306 0.763 0.450 1.000 0.630 CB 1.673 28 residues pruned to eliminate duplicates Z: 38 28.339 2.152 0.680 0.393 0.892 0.568 CB 1.618 38 residues pruned to eliminate duplicates Z: 9 8.542 1.866 0.430 0.353 0.875 0.750 CA 1.517 9 residues pruned to eliminate duplicates Z: 9 7.435 1.897 0.552 0.320 0.750 0.500 C 1.452 9 residues pruned to eliminate duplicates Z: 40 41.534 2.280 0.899 0.455 0.949 0.641 CB 1.695 40 residues pruned to eliminate duplicates Z: 13 12.439 1.903 0.949 0.277 0.917 0.667 CA 1.360 13 residues pruned to eliminate duplicates Z: 14 14.873 1.983 0.860 0.361 0.923 0.538 CA 1.407 14 residues pruned to eliminate duplicates Z: 13 18.354 2.085 1.083 0.422 0.917 0.750 CA 1.443 13 residues pruned to eliminate duplicates Z: 40 42.827 2.309 0.888 0.484 0.974 0.692 CB 1.641 40 residues pruned to eliminate duplicates Z: 18 13.619 1.997 0.781 0.301 0.765 0.471 CA 1.516 18 residues pruned to eliminate duplicates Z: 27 18.020 2.018 0.683 0.365 0.885 0.500 CB 1.360 27 residues pruned to eliminate duplicates Z: 10 14.228 1.971 0.968 0.407 0.889 0.444 CA 1.516 10 residues pruned to eliminate duplicates Z: 7 6.524 1.661 0.684 0.369 0.833 0.667 CA 1.314 127 residues left after pruning, divided into chains as follows: A: 10 B: 117 CC for partial structure against native data = 36.80 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.405, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.469, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.823 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.586, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.826 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 994 peaks > 0.5 sigma used to seed fragment search Space for about 170 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 42 45.033 2.286 0.899 0.556 0.976 0.561 CB 1.573 B: 25 20.617 2.257 0.516 0.463 0.833 0.542 CB 1.533 25 residues pruned to eliminate duplicates C: 31 36.563 2.247 0.665 0.564 0.967 0.600 CB 1.735 D: 32 51.982 2.391 1.053 0.516 0.968 0.548 C 1.934 32 residues pruned to eliminate duplicates E: 9 21.719 2.157 1.298 0.614 0.875 0.750 CA 1.589 F: 38 33.009 2.250 0.577 0.506 0.892 0.541 CB 1.704 31 residues pruned to eliminate duplicates G: 11 7.604 1.974 0.295 0.388 0.900 0.300 CB 1.178 H: 13 28.687 2.259 0.946 0.644 0.917 0.750 CA 1.797 13 residues pruned to eliminate duplicates I: 35 37.426 2.315 0.727 0.458 0.971 0.618 CB 1.727 J: 52 40.883 2.234 0.706 0.513 0.922 0.569 CB 1.609 50 residues pruned to eliminate duplicates K: 6 11.186 2.267 0.403 0.633 1.000 0.800 CB 1.389 6 residues pruned to eliminate duplicates L: 6 9.207 2.015 0.049 0.834 1.000 0.600 CA 1.460 6 residues pruned to eliminate duplicates M: 6 15.298 2.094 0.619 0.825 1.000 0.800 CA 1.522 6 residues pruned to eliminate duplicates N: 23 29.218 2.283 0.816 0.510 0.909 0.545 CB 1.636 22 residues pruned to eliminate duplicates O: 41 44.924 2.336 0.873 0.535 0.925 0.600 CB 1.697 41 residues pruned to eliminate duplicates P: 39 41.839 2.299 0.927 0.466 0.921 0.658 CB 1.723 39 residues pruned to eliminate duplicates Q: 10 12.335 1.975 0.702 0.376 0.889 0.667 C 1.570 10 residues pruned to eliminate duplicates R: 32 31.161 2.202 0.744 0.492 0.871 0.516 CB 1.686 32 residues pruned to eliminate duplicates S: 26 24.093 2.206 0.619 0.470 0.920 0.480 CB 1.512 26 residues pruned to eliminate duplicates T: 6 26.696 2.380 1.215 0.651 1.000 1.000 CB 1.967 U: 34 36.908 2.320 0.639 0.486 0.970 0.667 CA 1.767 34 residues pruned to eliminate duplicates V: 7 6.481 2.009 -0.056 0.572 0.833 0.833 C 1.562 7 residues pruned to eliminate duplicates W: 69 53.316 2.300 0.786 0.499 0.912 0.544 CB 1.729 69 residues pruned to eliminate duplicates X: 41 38.995 2.272 0.774 0.479 0.950 0.550 CB 1.645 41 residues pruned to eliminate duplicates Y: 9 20.762 2.240 1.064 0.564 0.875 0.500 CB 1.705 9 residues pruned to eliminate duplicates Z: 41 37.138 2.272 0.809 0.480 0.950 0.525 CB 1.535 41 residues pruned to eliminate duplicates Z: 6 11.427 2.069 0.672 0.506 1.000 0.400 CB 1.468 Z: 43 38.553 2.250 0.786 0.507 0.952 0.643 CB 1.544 43 residues pruned to eliminate duplicates Z: 11 10.887 2.007 0.811 0.418 0.700 0.700 CA 1.475 11 residues pruned to eliminate duplicates Z: 35 31.704 2.153 0.810 0.500 0.941 0.676 CB 1.483 35 residues pruned to eliminate duplicates Z: 8 11.228 1.875 0.670 0.555 0.857 0.714 CA 1.499 8 residues pruned to eliminate duplicates Z: 35 36.046 2.289 0.897 0.436 0.912 0.588 CB 1.667 35 residues pruned to eliminate duplicates Z: 29 22.530 2.085 0.715 0.458 0.857 0.429 CB 1.450 27 residues pruned to eliminate duplicates Z: 12 9.214 2.016 0.483 0.346 0.818 0.364 CB 1.343 12 residues pruned to eliminate duplicates Z: 9 14.588 1.953 1.011 0.436 0.875 0.625 CB 1.603 9 residues pruned to eliminate duplicates Z: 32 35.716 2.292 0.868 0.431 0.903 0.581 CB 1.781 32 residues pruned to eliminate duplicates Z: 13 17.377 2.025 0.858 0.392 1.000 0.667 CA 1.494 8 residues pruned to eliminate duplicates Z: 16 20.604 2.050 0.963 0.443 0.867 0.667 CA 1.617 15 residues pruned to eliminate duplicates Z: 23 30.433 2.229 0.673 0.567 1.000 0.591 CB 1.630 23 residues pruned to eliminate duplicates Z: 7 5.081 1.688 0.211 0.676 0.833 0.167 CB 1.036 7 residues pruned to eliminate duplicates Z: 7 5.490 1.612 0.891 0.541 0.667 0.667 C 1.059 7 residues pruned to eliminate duplicates Z: 24 34.082 2.221 0.881 0.540 0.957 0.739 CB 1.710 24 residues pruned to eliminate duplicates Z: 32 26.239 2.118 0.669 0.427 0.871 0.581 CA 1.651 32 residues pruned to eliminate duplicates Z: 39 33.349 2.212 0.660 0.446 1.000 0.553 CB 1.557 39 residues pruned to eliminate duplicates Z: 16 27.576 2.197 1.018 0.495 0.867 0.600 CA 1.862 16 residues pruned to eliminate duplicates Z: 6 19.254 2.252 1.284 0.823 0.800 0.600 CA 1.582 6 residues pruned to eliminate duplicates Z: 13 22.170 2.325 0.872 0.440 1.000 0.667 CB 1.565 13 residues pruned to eliminate duplicates Z: 15 18.865 2.122 0.766 0.474 0.786 0.571 CA 1.758 15 residues pruned to eliminate duplicates Z: 49 41.401 2.274 0.784 0.488 0.917 0.542 CB 1.627 53 residues pruned to eliminate duplicates Z: 9 8.742 1.705 0.811 0.887 0.875 0.625 CA 0.825 9 residues pruned to eliminate duplicates Z: 21 25.566 2.167 0.397 0.629 1.000 0.650 CB 1.672 21 residues pruned to eliminate duplicates Z: 7 16.968 2.060 1.082 0.806 0.833 0.500 CA 1.484 7 residues pruned to eliminate duplicates Z: 17 13.204 2.072 0.593 0.487 0.938 0.500 CB 1.080 17 residues pruned to eliminate duplicates Z: 31 40.838 2.267 0.830 0.573 0.967 0.600 CB 1.733 31 residues pruned to eliminate duplicates Z: 14 10.563 2.018 0.522 0.467 0.692 0.615 CB 1.424 14 residues pruned to eliminate duplicates Z: 31 33.391 2.239 0.772 0.515 0.933 0.500 CB 1.622 31 residues pruned to eliminate duplicates Z: 6 6.298 1.954 -0.226 0.850 0.800 0.400 CA 1.725 6 residues pruned to eliminate duplicates Z: 6 6.106 1.936 0.272 0.816 0.600 0.400 CB 1.404 6 residues pruned to eliminate duplicates Z: 25 30.884 2.326 0.790 0.502 0.875 0.625 CB 1.728 25 residues pruned to eliminate duplicates Z: 35 26.738 2.149 0.555 0.443 0.941 0.559 CA 1.547 41 residues pruned to eliminate duplicates Z: 36 30.551 2.182 0.739 0.446 0.943 0.571 CB 1.525 36 residues pruned to eliminate duplicates Z: 34 33.676 2.170 0.902 0.521 0.909 0.545 CB 1.530 34 residues pruned to eliminate duplicates Z: 35 29.781 2.241 0.578 0.491 0.941 0.676 CB 1.549 35 residues pruned to eliminate duplicates Z: 8 20.666 2.111 0.763 0.848 1.000 0.857 CA 1.557 Z: 51 31.341 2.174 0.614 0.437 0.920 0.540 CB 1.464 51 residues pruned to eliminate duplicates Z: 14 13.508 2.115 0.464 0.444 1.000 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 11 14.317 1.916 0.421 0.701 1.000 0.600 CA 1.385 11 residues pruned to eliminate duplicates Z: 6 2.372 1.502 0.182 0.509 0.600 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 31 51.642 2.355 1.043 0.544 1.000 0.633 CB 1.877 31 residues pruned to eliminate duplicates Z: 12 8.421 1.830 0.156 0.662 0.727 0.545 CA 1.421 12 residues pruned to eliminate duplicates Z: 22 28.303 2.346 0.726 0.500 0.905 0.619 CB 1.686 22 residues pruned to eliminate duplicates Z: 10 8.930 1.620 0.502 0.589 1.000 0.444 CA 1.124 10 residues pruned to eliminate duplicates Z: 6 6.434 1.401 0.586 0.596 1.000 0.600 CA 1.182 6 residues pruned to eliminate duplicates Z: 12 8.942 2.016 0.121 0.461 1.000 0.636 CB 1.242 12 residues pruned to eliminate duplicates Z: 33 42.055 2.312 0.848 0.496 0.969 0.531 C 1.804 33 residues pruned to eliminate duplicates Z: 15 12.157 2.000 0.567 0.513 0.786 0.429 CB 1.302 15 residues pruned to eliminate duplicates Z: 40 43.720 2.313 0.805 0.520 0.949 0.641 CB 1.734 40 residues pruned to eliminate duplicates Z: 13 12.922 1.834 0.803 0.328 0.833 0.583 CB 1.636 13 residues pruned to eliminate duplicates Z: 23 15.111 1.885 0.622 0.424 0.818 0.591 CB 1.394 23 residues pruned to eliminate duplicates Z: 9 11.158 1.760 0.542 0.792 0.875 0.625 CA 1.286 9 residues pruned to eliminate duplicates Z: 6 7.177 1.855 0.060 0.686 1.000 0.600 CA 1.377 6 residues pruned to eliminate duplicates Z: 10 12.117 1.936 0.440 0.723 0.778 0.444 CB 1.523 10 residues pruned to eliminate duplicates Z: 8 6.565 1.589 0.365 0.678 0.857 0.429 CB 1.133 8 residues pruned to eliminate duplicates Z: 8 8.731 1.979 0.125 0.830 0.714 0.571 CB 1.560 8 residues pruned to eliminate duplicates Z: 44 39.017 2.299 0.849 0.490 0.907 0.558 CB 1.558 44 residues pruned to eliminate duplicates Z: 48 41.524 2.278 0.639 0.505 0.936 0.468 CB 1.725 48 residues pruned to eliminate duplicates Z: 13 15.338 1.929 0.857 0.340 0.917 0.750 C 1.606 13 residues pruned to eliminate duplicates Z: 38 30.670 2.178 0.732 0.491 0.838 0.595 CB 1.610 38 residues pruned to eliminate duplicates Z: 23 21.927 2.176 0.757 0.420 0.773 0.500 CB 1.719 23 residues pruned to eliminate duplicates Z: 10 12.494 1.730 0.524 0.667 0.889 0.444 CA 1.524 10 residues pruned to eliminate duplicates Z: 10 6.550 1.748 -0.013 0.550 0.889 0.778 CB 1.355 10 residues pruned to eliminate duplicates Z: 9 8.996 1.656 0.643 0.565 0.750 0.250 C 1.463 9 residues pruned to eliminate duplicates Z: 9 8.585 2.060 0.360 0.409 0.875 0.625 CA 1.362 9 residues pruned to eliminate duplicates Z: 7 6.521 1.590 0.235 0.613 1.000 0.667 N 1.217 Z: 18 20.675 2.016 0.758 0.592 0.882 0.647 CB 1.469 18 residues pruned to eliminate duplicates Z: 6 14.877 1.877 0.764 0.806 1.000 1.000 CA 1.538 6 residues pruned to eliminate duplicates Z: 12 10.078 1.812 0.720 0.449 0.727 0.545 CB 1.413 12 residues pruned to eliminate duplicates Z: 6 2.939 1.195 0.289 0.342 1.000 0.600 CA 1.013 6 residues pruned to eliminate duplicates Z: 36 33.589 2.204 0.782 0.542 0.943 0.657 CB 1.471 36 residues pruned to eliminate duplicates Z: 11 11.361 1.923 0.110 0.720 0.900 0.400 CB 1.533 11 residues pruned to eliminate duplicates Z: 6 2.230 1.554 0.655 0.299 0.600 0.400 CA 0.808 6 residues pruned to eliminate duplicates Z: 12 8.831 2.003 0.680 0.453 0.909 0.545 CB 0.914 12 residues pruned to eliminate duplicates Z: 14 12.930 2.099 0.301 0.453 0.923 0.538 CA 1.493 14 residues pruned to eliminate duplicates Z: 21 31.230 2.151 0.736 0.666 0.950 0.600 CA 1.687 21 residues pruned to eliminate duplicates Z: 6 7.761 1.888 -0.004 0.831 1.000 0.400 CA 1.387 6 residues pruned to eliminate duplicates Z: 7 5.036 1.607 0.240 0.656 0.667 0.500 CA 1.338 7 residues pruned to eliminate duplicates Z: 32 34.471 2.271 0.748 0.489 0.935 0.677 CB 1.686 32 residues pruned to eliminate duplicates Z: 33 34.093 2.264 0.620 0.503 0.969 0.625 CB 1.690 33 residues pruned to eliminate duplicates Z: 29 32.346 2.338 0.759 0.474 0.929 0.607 CB 1.643 29 residues pruned to eliminate duplicates Z: 18 8.777 1.960 0.575 0.256 0.765 0.412 CB 1.193 18 residues pruned to eliminate duplicates Z: 44 35.119 2.255 0.559 0.516 0.930 0.488 CB 1.612 44 residues pruned to eliminate duplicates Z: 12 9.615 2.050 0.603 0.425 0.818 0.636 CB 1.166 12 residues pruned to eliminate duplicates Z: 24 29.555 2.176 0.639 0.601 0.957 0.565 CB 1.641 24 residues pruned to eliminate duplicates Z: 10 4.587 1.614 0.381 0.418 0.667 0.333 CA 1.121 10 residues pruned to eliminate duplicates Z: 10 4.502 1.631 0.188 0.271 0.889 0.333 CB 1.130 Z: 17 13.508 2.047 0.528 0.465 0.875 0.625 CB 1.278 17 residues pruned to eliminate duplicates Z: 15 4.960 1.362 0.571 0.286 0.786 0.357 O 1.003 15 residues pruned to eliminate duplicates 6 0.708 1.395 0.283 0.317 0.400 0.400 CB 0.542 ? Z: 9 13.786 1.933 0.785 0.443 1.000 0.750 CA 1.498 9 residues pruned to eliminate duplicates Z: 16 20.015 2.128 0.809 0.661 0.867 0.800 CB 1.333 16 residues pruned to eliminate duplicates Z: 20 22.433 2.117 0.851 0.426 0.895 0.684 CB 1.585 20 residues pruned to eliminate duplicates Z: 8 3.757 1.795 0.527 0.389 0.714 0.143 CB 0.816 8 residues pruned to eliminate duplicates 7 1.193 1.431 0.329 0.249 0.500 0.333 N 0.684 ? Z: 14 14.273 2.115 0.723 0.614 0.923 0.615 CB 1.057 14 residues pruned to eliminate duplicates Z: 27 26.349 2.187 0.764 0.427 0.885 0.577 CB 1.634 27 residues pruned to eliminate duplicates Z: 36 41.560 2.306 0.941 0.476 0.943 0.657 CB 1.706 36 residues pruned to eliminate duplicates Z: 24 31.344 2.268 0.782 0.499 0.957 0.652 CB 1.692 24 residues pruned to eliminate duplicates Z: 16 14.043 1.866 0.518 0.529 0.933 0.533 CB 1.333 24 residues pruned to eliminate duplicates Z: 6 12.056 2.090 0.288 0.815 1.000 0.400 CA 1.523 6 residues pruned to eliminate duplicates Z: 11 5.376 1.699 0.170 0.268 0.800 0.500 CB 1.392 11 residues pruned to eliminate duplicates Z: 6 15.316 2.037 0.674 0.847 1.000 0.800 CA 1.491 6 residues pruned to eliminate duplicates Z: 30 32.602 2.235 0.806 0.512 0.897 0.586 CB 1.653 30 residues pruned to eliminate duplicates Z: 9 10.079 1.582 0.217 0.872 1.000 0.750 CA 1.349 9 residues pruned to eliminate duplicates Z: 6 3.142 1.358 0.418 0.602 0.600 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 7 6.713 1.607 0.472 0.738 0.833 0.500 CA 1.123 7 residues pruned to eliminate duplicates Z: 9 7.673 1.706 0.139 0.530 1.000 0.500 CB 1.356 Z: 39 33.575 2.137 0.796 0.437 0.947 0.684 CB 1.598 39 residues pruned to eliminate duplicates Z: 6 8.080 2.173 0.361 0.507 0.800 0.600 CB 1.517 6 residues pruned to eliminate duplicates Z: 30 37.908 2.357 0.765 0.503 1.000 0.621 CB 1.686 30 residues pruned to eliminate duplicates Z: 16 14.468 1.984 0.636 0.603 0.800 0.667 CB 1.304 16 residues pruned to eliminate duplicates Z: 7 4.410 1.530 0.162 0.294 1.000 0.333 C 1.275 Z: 8 2.285 1.519 0.327 0.310 0.714 0.429 CB 0.741 Z: 40 35.258 2.261 0.724 0.448 0.872 0.513 CA 1.752 40 residues pruned to eliminate duplicates Z: 36 28.525 2.172 0.735 0.522 0.886 0.571 CB 1.413 36 residues pruned to eliminate duplicates Z: 8 7.258 1.904 0.696 0.655 1.000 0.857 CB 0.736 Z: 14 14.192 2.074 0.601 0.379 0.846 0.462 CB 1.594 14 residues pruned to eliminate duplicates Z: 6 17.327 2.246 0.791 0.814 1.000 0.600 CA 1.467 6 residues pruned to eliminate duplicates Z: 7 12.202 2.247 0.542 0.405 1.000 0.667 CA 1.589 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 18.379 2.157 0.737 0.499 0.933 0.667 CB 1.359 16 residues pruned to eliminate duplicates Z: 10 10.487 1.965 0.839 0.513 1.000 0.667 CB 0.955 10 residues pruned to eliminate duplicates Z: 18 15.012 2.025 0.666 0.456 0.882 0.529 CB 1.279 18 residues pruned to eliminate duplicates Z: 17 20.063 2.100 0.638 0.504 0.938 0.500 CB 1.549 17 residues pruned to eliminate duplicates Z: 15 17.340 2.194 0.622 0.539 0.929 0.714 CB 1.350 15 residues pruned to eliminate duplicates Z: 19 10.426 2.032 0.431 0.413 0.833 0.556 CB 1.111 19 residues pruned to eliminate duplicates Z: 17 18.641 2.061 0.620 0.428 1.000 0.562 CB 1.504 17 residues pruned to eliminate duplicates Z: 20 9.909 1.963 0.371 0.365 0.895 0.526 CB 1.091 20 residues pruned to eliminate duplicates Z: 48 36.050 2.121 0.841 0.460 0.872 0.447 CB 1.608 48 residues pruned to eliminate duplicates Z: 12 11.295 2.056 0.760 0.456 0.909 0.545 CA 1.084 12 residues pruned to eliminate duplicates Z: 9 8.959 2.173 0.737 0.326 0.625 0.375 CA 1.626 9 residues pruned to eliminate duplicates Z: 11 9.108 2.003 0.844 0.350 0.600 0.500 CA 1.529 11 residues pruned to eliminate duplicates Z: 21 19.365 2.066 0.868 0.345 0.800 0.450 CB 1.660 21 residues pruned to eliminate duplicates Z: 45 38.461 2.190 0.677 0.508 0.909 0.477 CB 1.723 45 residues pruned to eliminate duplicates Z: 6 9.649 2.045 0.590 0.606 0.800 0.800 CA 1.501 6 residues pruned to eliminate duplicates Z: 33 24.592 2.151 0.668 0.390 0.844 0.438 CB 1.614 33 residues pruned to eliminate duplicates Z: 16 24.184 2.130 0.970 0.433 0.867 0.667 CA 1.840 16 residues pruned to eliminate duplicates Z: 15 22.966 2.150 0.874 0.471 0.857 0.643 CA 1.831 15 residues pruned to eliminate duplicates Z: 51 40.057 2.222 0.599 0.519 0.940 0.580 CB 1.665 51 residues pruned to eliminate duplicates Z: 22 31.927 2.341 0.944 0.437 0.905 0.571 CA 1.805 22 residues pruned to eliminate duplicates Z: 9 25.394 2.221 1.236 0.497 1.000 0.750 C 1.813 9 residues pruned to eliminate duplicates Z: 10 21.583 2.170 1.084 0.418 1.000 0.556 CB 1.732 10 residues pruned to eliminate duplicates Z: 20 19.620 2.006 0.765 0.379 0.895 0.526 CB 1.617 20 residues pruned to eliminate duplicates Z: 10 18.245 2.062 1.063 0.436 0.889 0.556 C 1.717 10 residues pruned to eliminate duplicates Z: 23 28.618 2.290 0.937 0.477 0.864 0.500 CB 1.631 23 residues pruned to eliminate duplicates Z: 37 44.388 2.339 0.740 0.570 0.944 0.500 CB 1.800 37 residues pruned to eliminate duplicates Z: 34 24.829 2.114 0.635 0.414 0.848 0.606 CB 1.614 34 residues pruned to eliminate duplicates Z: 31 33.089 2.237 0.585 0.559 0.967 0.567 CB 1.664 31 residues pruned to eliminate duplicates Z: 45 36.215 2.227 0.659 0.499 0.864 0.523 CB 1.713 45 residues pruned to eliminate duplicates Z: 35 40.972 2.273 0.807 0.567 0.971 0.618 CB 1.652 35 residues pruned to eliminate duplicates Z: 38 45.509 2.314 0.748 0.569 0.973 0.595 CB 1.778 38 residues pruned to eliminate duplicates Z: 41 39.005 2.267 0.642 0.513 0.950 0.525 CB 1.721 41 residues pruned to eliminate duplicates Z: 31 29.894 2.178 0.758 0.470 0.867 0.567 CA 1.695 31 residues pruned to eliminate duplicates Z: 14 21.423 2.221 0.692 0.513 1.000 0.692 CA 1.561 14 residues pruned to eliminate duplicates Z: 16 16.724 2.185 0.598 0.416 0.867 0.400 CA 1.558 16 residues pruned to eliminate duplicates Z: 46 37.426 2.170 0.722 0.528 0.867 0.578 CB 1.675 46 residues pruned to eliminate duplicates Z: 32 27.902 2.255 0.667 0.441 0.871 0.677 CB 1.628 32 residues pruned to eliminate duplicates Z: 44 40.037 2.280 0.639 0.540 0.907 0.628 CB 1.731 44 residues pruned to eliminate duplicates Z: 35 41.967 2.290 0.781 0.585 0.971 0.529 CB 1.675 35 residues pruned to eliminate duplicates Z: 41 33.300 2.187 0.698 0.465 0.900 0.525 CB 1.632 41 residues pruned to eliminate duplicates Z: 53 45.257 2.237 0.761 0.518 0.923 0.577 CB 1.696 53 residues pruned to eliminate duplicates Z: 38 42.438 2.309 0.733 0.552 0.946 0.459 CB 1.752 38 residues pruned to eliminate duplicates Z: 20 22.749 2.158 0.740 0.545 0.842 0.421 CB 1.581 20 residues pruned to eliminate duplicates Z: 32 26.929 2.222 0.707 0.490 0.839 0.452 CB 1.536 32 residues pruned to eliminate duplicates Z: 31 37.609 2.258 0.639 0.583 0.967 0.500 CB 1.773 31 residues pruned to eliminate duplicates Z: 45 37.640 2.240 0.721 0.505 0.886 0.568 CB 1.652 45 residues pruned to eliminate duplicates Z: 42 41.250 2.279 0.767 0.549 0.902 0.585 CB 1.690 42 residues pruned to eliminate duplicates Z: 36 40.587 2.263 0.752 0.554 0.971 0.514 CB 1.690 36 residues pruned to eliminate duplicates Z: 26 31.876 2.173 0.686 0.585 0.960 0.640 CB 1.670 26 residues pruned to eliminate duplicates Z: 31 38.448 2.313 0.829 0.545 0.933 0.533 CB 1.702 31 residues pruned to eliminate duplicates Z: 28 32.259 2.239 0.784 0.473 0.963 0.556 CB 1.659 28 residues pruned to eliminate duplicates Z: 49 43.946 2.219 0.777 0.528 0.896 0.646 CB 1.747 49 residues pruned to eliminate duplicates Z: 30 21.545 2.073 0.601 0.483 0.828 0.517 CB 1.482 30 residues pruned to eliminate duplicates Z: 38 41.260 2.335 0.777 0.522 0.919 0.541 CB 1.740 38 residues pruned to eliminate duplicates Z: 20 22.802 2.149 0.604 0.585 0.895 0.579 CB 1.563 20 residues pruned to eliminate duplicates Z: 29 33.433 2.080 0.899 0.545 0.893 0.571 CB 1.713 29 residues pruned to eliminate duplicates Z: 22 29.164 2.111 0.931 0.516 0.905 0.476 CA 1.699 22 residues pruned to eliminate duplicates Z: 95 56.970 2.220 0.731 0.485 0.979 0.585 CB 1.587 95 residues pruned to eliminate duplicates Z: 9 14.308 2.135 0.965 0.482 0.750 0.500 CA 1.637 9 residues pruned to eliminate duplicates Z: 30 32.200 2.217 0.757 0.503 0.897 0.655 CA 1.708 30 residues pruned to eliminate duplicates Z: 14 10.306 1.882 0.620 0.508 0.615 0.615 CB 1.511 14 residues pruned to eliminate duplicates Z: 31 28.547 2.291 0.615 0.491 0.900 0.533 CB 1.579 31 residues pruned to eliminate duplicates Z: 30 28.874 2.312 0.548 0.459 0.931 0.586 CB 1.678 30 residues pruned to eliminate duplicates Z: 36 33.047 2.231 0.688 0.472 0.886 0.629 CB 1.722 36 residues pruned to eliminate duplicates Z: 30 37.385 2.306 0.828 0.557 0.931 0.621 CB 1.673 30 residues pruned to eliminate duplicates Z: 30 24.674 2.245 0.539 0.451 0.897 0.655 CB 1.555 30 residues pruned to eliminate duplicates Z: 33 26.629 2.147 0.681 0.402 0.906 0.531 CB 1.597 33 residues pruned to eliminate duplicates Z: 36 36.759 2.289 0.748 0.456 0.971 0.629 CB 1.672 36 residues pruned to eliminate duplicates Z: 65 37.351 2.241 0.569 0.436 0.891 0.531 CB 1.594 65 residues pruned to eliminate duplicates Z: 28 32.729 2.227 0.936 0.473 0.889 0.667 CB 1.689 28 residues pruned to eliminate duplicates Z: 34 37.478 2.278 0.755 0.534 0.970 0.667 CB 1.627 34 residues pruned to eliminate duplicates Z: 39 39.114 2.170 0.807 0.501 0.947 0.605 CB 1.707 39 residues pruned to eliminate duplicates Z: 36 36.403 2.280 0.753 0.425 0.971 0.629 CB 1.712 36 residues pruned to eliminate duplicates Z: 30 34.543 2.354 0.626 0.501 1.000 0.690 CB 1.674 30 residues pruned to eliminate duplicates Z: 41 32.113 2.189 0.784 0.419 0.900 0.525 CA 1.571 41 residues pruned to eliminate duplicates Z: 32 30.449 2.240 0.669 0.485 0.935 0.742 CA 1.587 32 residues pruned to eliminate duplicates Z: 48 30.249 2.111 0.727 0.401 0.915 0.553 CB 1.467 48 residues pruned to eliminate duplicates Z: 31 33.247 2.265 0.746 0.462 0.967 0.667 CB 1.651 31 residues pruned to eliminate duplicates Z: 43 38.585 2.219 0.696 0.504 0.952 0.738 CB 1.654 43 residues pruned to eliminate duplicates Z: 36 37.451 2.270 0.728 0.473 0.971 0.657 CB 1.707 36 residues pruned to eliminate duplicates Z: 38 32.026 2.205 0.712 0.406 0.946 0.595 CB 1.627 38 residues pruned to eliminate duplicates Z: 34 41.574 2.340 0.805 0.481 1.000 0.727 CB 1.746 34 residues pruned to eliminate duplicates Z: 31 29.986 2.278 0.691 0.430 0.967 0.567 CB 1.581 31 residues pruned to eliminate duplicates Z: 34 39.698 2.316 0.854 0.466 0.970 0.667 CB 1.718 34 residues pruned to eliminate duplicates Z: 35 34.870 2.292 0.623 0.437 1.000 0.676 CB 1.716 35 residues pruned to eliminate duplicates Z: 33 39.406 2.360 0.835 0.484 0.938 0.656 CB 1.743 33 residues pruned to eliminate duplicates Z: 35 38.963 2.311 0.754 0.471 0.971 0.588 CB 1.750 35 residues pruned to eliminate duplicates Z: 37 33.239 2.291 0.709 0.412 0.944 0.556 CB 1.643 37 residues pruned to eliminate duplicates Z: 8 11.001 2.019 0.556 0.435 0.857 0.571 CB 1.652 8 residues pruned to eliminate duplicates Z: 36 39.069 2.299 0.815 0.502 0.914 0.714 CB 1.728 36 residues pruned to eliminate duplicates Z: 35 36.357 2.289 0.837 0.464 0.941 0.588 CB 1.635 35 residues pruned to eliminate duplicates Z: 36 43.376 2.312 0.887 0.492 1.000 0.714 CB 1.693 36 residues pruned to eliminate duplicates Z: 18 15.822 1.916 0.909 0.309 0.824 0.412 N 1.576 18 residues pruned to eliminate duplicates Z: 8 14.151 2.119 0.470 0.518 1.000 0.571 C 1.687 8 residues pruned to eliminate duplicates Z: 7 13.352 2.143 0.605 0.541 1.000 0.667 CB 1.522 7 residues pruned to eliminate duplicates Z: 27 22.405 2.075 0.905 0.453 0.846 0.423 CB 1.378 27 residues pruned to eliminate duplicates Z: 14 13.492 2.120 0.605 0.516 0.846 0.692 CB 1.279 14 residues pruned to eliminate duplicates Z: 15 16.866 2.039 0.679 0.583 1.000 0.643 CB 1.216 15 residues pruned to eliminate duplicates Z: 28 24.888 2.159 0.518 0.495 0.926 0.556 CB 1.585 28 residues pruned to eliminate duplicates Z: 33 44.978 2.338 0.892 0.554 0.938 0.562 CB 1.818 33 residues pruned to eliminate duplicates Z: 42 45.780 2.325 0.875 0.531 0.927 0.634 CB 1.716 44 residues pruned to eliminate duplicates Z: 7 7.887 1.646 0.679 0.520 1.000 0.667 C 1.142 7 residues pruned to eliminate duplicates Z: 17 28.893 2.360 0.732 0.429 1.000 0.625 CB 1.902 17 residues pruned to eliminate duplicates Z: 43 39.926 2.271 0.771 0.509 0.929 0.619 CB 1.635 43 residues pruned to eliminate duplicates Z: 27 28.358 2.233 0.669 0.500 0.923 0.538 CB 1.617 26 residues pruned to eliminate duplicates Z: 8 14.913 2.231 0.326 0.603 1.000 0.571 CA 1.727 8 residues pruned to eliminate duplicates Z: 23 33.747 2.294 0.857 0.494 0.955 0.682 CA 1.781 23 residues pruned to eliminate duplicates Z: 22 37.540 2.338 0.982 0.473 0.952 0.571 CB 1.909 22 residues pruned to eliminate duplicates Z: 50 45.321 2.227 0.865 0.530 0.939 0.592 CB 1.612 50 residues pruned to eliminate duplicates Z: 15 23.229 2.100 0.881 0.545 0.929 0.571 CA 1.621 15 residues pruned to eliminate duplicates Z: 23 32.171 2.341 0.844 0.459 0.909 0.545 CB 1.822 23 residues pruned to eliminate duplicates Z: 34 31.098 2.200 0.712 0.507 0.939 0.576 CB 1.520 34 residues pruned to eliminate duplicates Z: 23 36.691 2.305 0.900 0.525 1.000 0.727 CB 1.742 23 residues pruned to eliminate duplicates Z: 41 44.379 2.337 0.972 0.492 0.900 0.550 CB 1.707 41 residues pruned to eliminate duplicates Z: 42 46.765 2.298 0.881 0.519 0.976 0.634 CB 1.699 42 residues pruned to eliminate duplicates Z: 29 41.913 2.406 0.962 0.489 0.964 0.607 CB 1.760 29 residues pruned to eliminate duplicates Z: 30 51.769 2.416 1.014 0.543 1.000 0.552 CB 1.895 30 residues pruned to eliminate duplicates Z: 38 42.096 2.323 0.818 0.556 0.973 0.622 CB 1.595 38 residues pruned to eliminate duplicates Z: 21 34.671 2.254 0.903 0.615 0.950 0.600 CB 1.706 21 residues pruned to eliminate duplicates Z: 21 41.553 2.382 0.988 0.545 1.000 0.550 CB 1.877 21 residues pruned to eliminate duplicates Z: 22 34.166 2.300 0.794 0.571 1.000 0.619 CB 1.688 22 residues pruned to eliminate duplicates Z: 41 39.114 2.302 0.915 0.473 0.925 0.575 CB 1.559 41 residues pruned to eliminate duplicates 141 residues left after pruning, divided into chains as follows: A: 141 CC for partial structure against native data = 41.88 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.402, Connect. = 0.769 for dens.mod. cycle 1 = 0.301, Contrast = 0.462, Connect. = 0.792 for dens.mod. cycle 2 = 0.301, Contrast = 0.551, Connect. = 0.819 for dens.mod. cycle 3 = 0.301, Contrast = 0.558, Connect. = 0.821 for dens.mod. cycle 4 = 0.301, Contrast = 0.570, Connect. = 0.823 for dens.mod. cycle 5 = 0.301, Contrast = 0.575, Connect. = 0.825 for dens.mod. cycle 6 = 0.301, Contrast = 0.582, Connect. = 0.826 for dens.mod. cycle 7 = 0.301, Contrast = 0.585, Connect. = 0.827 for dens.mod. cycle 8 TimeTaking 62.38