++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:59:14 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vjz-2.5-parrot-noncs/1vjz-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vjz-2.5-parrot-noncs/1vjz-2.5-parrot-noncs.ins Phases from ./1vjz-2.5-parrot-noncs/1vjz-2.5-parrot-noncs.phi Native data from ./1vjz-2.5-parrot-noncs/1vjz-2.5-parrot-noncs.hkl Listing output to ./1vjz-2.5-parrot-noncs/1vjz-2.5-parrot-noncs.lst Phases output to ./1vjz-2.5-parrot-noncs/1vjz-2.5-parrot-noncs.phs Poly-Ala trace output to ./1vjz-2.5-parrot-noncs/1vjz-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 15421 Reflections read from file ./1vjz-2.5-parrot-noncs/1vjz-2.5-parrot-noncs.phi 15421 Reflections read from file ./1vjz-2.5-parrot-noncs/1vjz-2.5-parrot-noncs.hkl 15421 Unique data, highest resolution = 2.505 Angstroms Anisotropic scaling: intensities multiplied by 0.000441h^2 +0.000441k^2 -0.000065l^2 +0.000000kl +0.000000hl +0.000000hk 40 Reflections with d > 2.705 and 0 in range 2.705 > d > 2.505 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 31 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.771 = 0.299, Contrast = 0.147, Connect. = 0.557 for dens.mod. cycle 1 = 0.300, Contrast = 0.322, Connect. = 0.585 for dens.mod. cycle 2 = 0.300, Contrast = 0.500, Connect. = 0.682 for dens.mod. cycle 3 = 0.300, Contrast = 0.572, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.649, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1306 peaks > 0.5 sigma used to seed fragment search Space for about 465 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 22.748 1.698 0.976 0.910 1.000 0.765 CB 1.166 B: 19 25.135 1.680 0.927 0.886 0.944 0.833 CB 1.398 C: 9 6.329 1.644 0.044 0.824 1.000 0.875 CB 0.985 D: 11 15.801 1.662 0.894 0.888 1.000 0.800 CB 1.143 11 residues pruned to eliminate duplicates E: 18 22.226 1.767 0.890 0.926 1.000 0.647 CB 1.132 28 residues pruned to eliminate duplicates F: 10 11.490 1.591 0.736 0.846 0.889 0.778 CB 1.158 9 residues pruned to eliminate duplicates G: 8 8.364 1.648 0.645 0.532 0.857 0.571 CB 1.318 H: 11 9.774 1.626 0.669 0.519 0.900 0.700 CB 1.241 I: 15 16.296 1.639 0.696 0.872 1.000 0.857 CB 1.142 15 residues pruned to eliminate duplicates J: 8 4.271 1.586 0.221 0.329 1.000 0.714 CB 1.006 K: 10 9.939 1.560 0.629 0.833 1.000 0.556 CB 0.978 L: 14 14.165 1.625 0.678 0.763 0.923 0.692 CB 1.236 14 residues pruned to eliminate duplicates M: 19 13.410 1.533 0.483 0.864 0.944 0.667 CB 1.079 11 residues pruned to eliminate duplicates N: 11 15.819 1.706 0.670 0.867 1.000 0.800 CB 1.284 10 residues pruned to eliminate duplicates O: 20 6.888 1.711 0.353 0.256 0.789 0.421 CB 1.144 P: 11 2.658 1.336 0.602 0.174 0.800 0.300 CB 0.728 Q: 13 11.703 1.567 0.510 0.849 0.917 0.750 CB 1.155 13 residues pruned to eliminate duplicates R: 18 17.449 1.746 0.708 0.902 1.000 0.647 CB 1.012 18 residues pruned to eliminate duplicates S: 13 12.793 1.570 0.745 0.884 0.917 0.750 CB 1.062 13 residues pruned to eliminate duplicates T: 17 18.861 1.554 0.720 0.876 1.000 0.750 CB 1.282 18 residues pruned to eliminate duplicates U: 18 20.391 1.704 0.728 0.912 0.941 0.765 CB 1.264 18 residues pruned to eliminate duplicates V: 10 6.950 1.567 0.403 0.464 0.889 0.556 CB 1.230 W: 6 6.394 1.584 0.571 0.706 1.000 1.000 CB 0.953 5 residues pruned to eliminate duplicates X: 18 14.868 1.566 0.707 0.766 0.824 0.471 CB 1.294 16 residues pruned to eliminate duplicates Y: 20 17.015 1.681 0.524 0.891 0.947 0.842 CB 1.156 20 residues pruned to eliminate duplicates Z: 7 9.000 1.721 0.676 0.813 1.000 0.667 CB 0.970 Z: 7 5.968 1.571 0.544 0.801 0.833 0.667 CB 0.926 Z: 13 16.953 1.640 0.698 0.907 1.000 0.917 CB 1.250 13 residues pruned to eliminate duplicates Z: 6 5.234 1.631 0.294 0.493 1.000 0.800 CA 1.118 Z: 19 22.182 1.704 1.109 0.908 0.944 0.722 CB 1.095 18 residues pruned to eliminate duplicates 6 1.699 1.345 0.764 0.770 0.600 0.400 CB 0.420 ? Z: 11 7.807 1.394 0.980 0.772 0.800 0.400 CB 0.879 Z: 20 16.526 1.558 0.575 0.867 1.000 0.842 CB 1.130 20 residues pruned to eliminate duplicates Z: 8 4.574 1.459 -0.001 0.842 1.000 0.857 O 0.884 7 residues pruned to eliminate duplicates Z: 11 13.080 1.635 0.722 0.860 1.000 0.800 CB 1.080 11 residues pruned to eliminate duplicates Z: 19 19.345 1.673 0.772 0.883 0.944 0.833 CB 1.178 19 residues pruned to eliminate duplicates Z: 18 19.399 1.702 0.629 0.894 1.000 0.882 CB 1.217 18 residues pruned to eliminate duplicates Z: 6 10.008 1.583 1.109 0.731 1.000 1.000 N 1.088 Z: 14 10.764 1.767 0.580 0.361 1.000 0.462 CB 1.242 11 residues pruned to eliminate duplicates Z: 19 15.297 1.649 0.831 0.582 0.944 0.778 CB 1.169 10 residues pruned to eliminate duplicates Z: 11 10.482 1.585 0.590 0.852 1.000 0.700 CB 0.973 7 residues pruned to eliminate duplicates Z: 8 10.329 1.595 0.299 0.878 1.000 0.714 N 1.368 8 residues pruned to eliminate duplicates Z: 6 2.182 1.471 0.011 0.457 0.800 0.400 CB 0.857 Z: 15 13.682 1.498 0.473 0.877 1.000 1.000 CB 1.203 8 residues pruned to eliminate duplicates Z: 11 7.190 1.614 0.708 0.445 0.700 0.300 CB 1.246 10 residues pruned to eliminate duplicates Z: 19 19.854 1.686 0.727 0.902 1.000 0.833 CB 1.147 19 residues pruned to eliminate duplicates Z: 7 7.132 1.493 0.494 0.696 1.000 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 17 22.118 1.639 1.124 0.928 1.000 0.750 CB 1.113 11 residues pruned to eliminate duplicates Z: 11 11.017 1.534 0.676 0.916 1.000 1.000 CB 0.957 Z: 10 5.522 1.460 0.714 0.602 0.889 0.333 CB 0.751 Z: 8 5.437 1.658 0.240 0.508 0.857 0.571 CB 1.157 7 residues pruned to eliminate duplicates Z: 16 18.386 1.697 0.805 0.936 1.000 1.000 CB 1.079 16 residues pruned to eliminate duplicates Z: 8 9.371 1.649 0.454 0.850 1.000 0.857 CB 1.095 8 residues pruned to eliminate duplicates Z: 13 8.812 1.547 0.717 0.719 0.917 0.583 CB 0.857 13 residues pruned to eliminate duplicates 6 1.580 1.529 0.335 0.394 0.600 0.400 CB 0.645 ? Z: 25 22.155 1.685 0.795 0.751 1.000 0.750 CB 1.196 25 residues pruned to eliminate duplicates Z: 17 5.284 1.551 0.344 0.237 0.812 0.562 CB 1.058 11 residues pruned to eliminate duplicates Z: 9 8.310 1.474 0.551 0.824 0.875 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 13 3.626 1.367 0.465 0.211 0.750 0.333 CB 0.981 Z: 8 10.898 1.578 0.517 0.855 1.000 0.571 CB 1.270 9 residues pruned to eliminate duplicates Z: 6 2.708 1.308 0.388 0.595 0.800 0.400 CB 0.762 Z: 10 2.510 1.463 0.115 0.277 0.778 0.556 CB 0.849 Z: 14 16.851 1.614 0.599 0.876 0.923 0.769 O 1.426 14 residues pruned to eliminate duplicates Z: 7 9.994 1.530 0.617 0.876 1.000 0.833 CB 1.199 7 residues pruned to eliminate duplicates Z: 8 7.005 1.506 0.924 0.457 0.857 0.571 N 1.113 8 residues pruned to eliminate duplicates Z: 8 4.429 1.457 0.183 0.677 1.000 0.714 CB 0.825 Z: 15 9.402 1.701 0.713 0.337 0.857 0.286 CB 1.203 15 residues pruned to eliminate duplicates Z: 17 15.717 1.769 0.280 0.920 1.000 1.000 CB 1.222 17 residues pruned to eliminate duplicates Z: 17 12.878 1.601 0.516 0.817 0.812 0.750 CB 1.239 17 residues pruned to eliminate duplicates Z: 16 19.610 1.606 1.249 0.934 1.000 0.867 CB 0.977 15 residues pruned to eliminate duplicates Z: 6 3.467 1.481 0.587 0.598 1.000 0.400 CB 0.601 Z: 6 2.332 1.520 0.276 0.425 0.600 0.600 CB 0.969 Z: 11 7.823 1.539 0.748 0.463 0.900 0.600 CB 1.061 10 residues pruned to eliminate duplicates Z: 6 4.095 1.299 0.616 0.469 0.800 0.400 O 1.125 Z: 7 3.770 1.524 0.420 0.507 0.667 0.500 CB 1.060 Z: 14 6.748 1.630 0.239 0.298 0.923 0.462 CB 1.259 8 residues pruned to eliminate duplicates Z: 8 2.475 1.403 0.271 0.305 0.857 0.429 CB 0.760 Z: 14 6.606 1.650 0.429 0.328 0.769 0.615 CB 1.219 14 residues pruned to eliminate duplicates Z: 15 7.852 1.500 0.490 0.544 0.857 0.714 CB 1.049 6 residues pruned to eliminate duplicates Z: 35 22.802 1.653 0.941 0.645 0.912 0.588 CB 1.168 29 residues pruned to eliminate duplicates Z: 15 7.340 1.646 0.469 0.243 0.857 0.500 CB 1.274 14 residues pruned to eliminate duplicates Z: 6 2.714 1.281 0.304 0.520 0.800 0.400 C 0.891 Z: 11 4.007 1.544 0.207 0.281 0.900 0.700 CB 0.967 Z: 6 5.281 1.213 0.927 0.607 1.000 0.600 CB 0.912 Z: 20 10.795 1.611 0.758 0.451 0.789 0.421 CB 1.165 13 residues pruned to eliminate duplicates Z: 10 6.487 1.434 0.589 0.825 0.889 0.667 CB 0.805 10 residues pruned to eliminate duplicates Z: 19 23.430 1.692 0.846 0.885 1.000 0.611 CB 1.277 19 residues pruned to eliminate duplicates Z: 20 8.587 1.552 0.642 0.461 0.789 0.474 CB 1.018 20 residues pruned to eliminate duplicates Z: 7 2.178 1.353 0.278 0.291 0.667 0.333 O 0.975 6 1.833 1.651 0.394 0.628 0.800 0.600 CB 0.395 ? Z: 8 4.533 1.425 0.253 0.573 1.000 0.714 CB 0.894 8 residues pruned to eliminate duplicates Z: 8 7.870 1.623 0.377 0.891 1.000 0.857 CB 0.957 8 residues pruned to eliminate duplicates Z: 10 9.452 1.591 0.635 0.757 1.000 0.889 CB 0.963 10 residues pruned to eliminate duplicates Z: 11 9.900 1.708 0.400 0.867 0.900 0.800 CB 1.064 11 residues pruned to eliminate duplicates Z: 13 7.170 1.475 0.655 0.530 0.750 0.583 CB 1.098 13 residues pruned to eliminate duplicates Z: 10 5.372 1.490 0.686 0.298 0.889 0.444 CB 1.005 10 residues pruned to eliminate duplicates Z: 6 2.875 1.345 0.367 0.443 1.000 0.600 CB 0.741 6 1.454 1.330 0.212 0.115 0.600 0.400 N 1.093 ? Z: 20 16.683 1.613 0.839 0.877 0.947 0.474 CB 0.988 20 residues pruned to eliminate duplicates Z: 12 11.120 1.631 0.670 0.833 0.909 0.727 CB 1.016 12 residues pruned to eliminate duplicates Z: 6 2.864 1.227 0.663 0.373 0.800 0.400 CB 0.899 Z: 15 5.947 1.456 0.520 0.500 0.857 0.357 CB 0.837 15 residues pruned to eliminate duplicates Z: 12 11.015 1.706 0.534 0.689 1.000 0.818 CB 1.068 13 residues pruned to eliminate duplicates Z: 21 18.188 1.554 1.007 0.872 0.950 0.850 CB 1.001 19 residues pruned to eliminate duplicates 6 1.438 1.324 0.364 0.420 0.800 0.600 CB 0.484 ? Z: 7 3.921 1.375 0.487 0.376 0.833 0.333 O 1.073 Z: 8 4.320 1.495 0.578 0.281 0.857 0.429 N 1.034 7 residues pruned to eliminate duplicates Z: 7 4.244 1.527 0.396 0.380 0.833 0.500 N 1.108 Z: 15 15.788 1.609 0.600 0.841 0.929 0.857 CB 1.316 15 residues pruned to eliminate duplicates Z: 11 5.538 1.496 0.183 0.457 0.900 0.600 CB 1.149 Z: 9 3.118 1.124 0.760 0.482 0.750 0.375 N 0.757 Z: 6 4.470 1.447 0.869 0.694 0.800 0.600 CB 0.773 6 1.911 1.342 0.139 0.254 0.800 0.600 CA 0.927 ? Z: 6 3.997 1.125 0.388 0.843 1.000 1.000 O 0.852 Z: 10 10.933 1.490 0.744 0.785 0.889 0.778 CB 1.228 10 residues pruned to eliminate duplicates Z: 16 19.157 1.726 0.979 0.913 0.933 0.800 CB 1.099 16 residues pruned to eliminate duplicates Z: 20 11.827 1.475 0.685 0.827 0.842 0.474 CB 0.977 26 residues pruned to eliminate duplicates Z: 8 3.621 1.407 0.224 0.652 1.000 0.571 CB 0.690 Z: 8 4.218 1.416 0.158 0.585 0.857 0.714 CB 1.046 Z: 16 4.870 1.438 0.405 0.274 0.733 0.467 CB 1.096 9 residues pruned to eliminate duplicates Z: 18 13.386 1.542 0.527 0.895 0.941 0.647 CB 1.051 18 residues pruned to eliminate duplicates Z: 25 5.069 1.555 0.262 0.204 0.792 0.333 CB 0.946 18 residues pruned to eliminate duplicates 6 1.836 1.366 0.037 0.335 1.000 0.600 CB 0.694 ? 241 residues left after pruning, divided into chains as follows: A: 20 B: 28 C: 11 D: 23 E: 35 F: 9 G: 19 H: 13 I: 11 J: 32 K: 23 L: 17 CC for partial structure against native data = 30.05 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.384, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.470, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.595, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1304 peaks > 0.5 sigma used to seed fragment search Space for about 465 unique residues taking solvent into account 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 20.520 1.884 0.706 0.817 0.929 0.643 CB 1.395 B: 14 18.323 1.739 0.608 0.862 0.923 0.692 CB 1.445 C: 20 25.093 1.806 0.693 0.852 1.000 0.632 CB 1.392 14 residues pruned to eliminate duplicates D: 20 25.883 1.795 0.674 0.879 1.000 0.789 CB 1.433 20 residues pruned to eliminate duplicates E: 8 3.783 1.684 0.230 0.282 0.714 0.429 CB 1.235 F: 20 26.180 1.799 0.711 0.869 0.947 0.789 CB 1.504 20 residues pruned to eliminate duplicates G: 12 15.032 1.737 0.697 0.738 1.000 0.545 CB 1.241 12 residues pruned to eliminate duplicates H: 19 26.705 1.871 0.519 0.884 1.000 0.778 CA 1.600 13 residues pruned to eliminate duplicates I: 20 23.461 1.767 0.741 0.859 0.947 0.526 CB 1.358 20 residues pruned to eliminate duplicates J: 9 14.695 1.958 0.594 0.892 1.000 0.875 CB 1.196 K: 18 27.636 1.917 0.728 0.914 1.000 0.765 CB 1.430 18 residues pruned to eliminate duplicates L: 20 15.854 1.747 0.614 0.728 0.895 0.737 CB 1.174 M: 23 14.894 1.796 0.711 0.525 0.909 0.591 CB 1.108 20 residues pruned to eliminate duplicates N: 14 13.523 1.743 0.522 0.889 0.923 0.923 CB 1.103 10 residues pruned to eliminate duplicates O: 19 16.904 1.816 0.661 0.840 0.778 0.333 CB 1.268 19 residues pruned to eliminate duplicates P: 18 24.182 1.831 0.883 0.900 0.941 0.588 CB 1.291 18 residues pruned to eliminate duplicates Q: 15 12.841 1.728 0.328 0.881 0.929 0.643 CB 1.166 15 residues pruned to eliminate duplicates R: 9 16.350 1.976 0.636 0.894 1.000 0.875 CB 1.283 9 residues pruned to eliminate duplicates S: 19 28.969 1.839 0.937 0.882 1.000 0.611 CB 1.387 20 residues pruned to eliminate duplicates T: 12 3.884 1.659 0.189 0.179 0.909 0.364 CB 0.961 U: 15 8.429 1.715 0.407 0.425 0.786 0.500 CB 1.285 V: 21 23.275 1.823 0.476 0.871 1.000 0.900 CA 1.411 21 residues pruned to eliminate duplicates W: 20 6.113 1.651 0.489 0.376 0.684 0.421 CB 0.951 12 residues pruned to eliminate duplicates X: 16 9.711 1.697 0.463 0.548 0.800 0.467 CB 1.205 Y: 20 12.880 1.780 0.459 0.647 0.947 0.789 CB 1.047 20 residues pruned to eliminate duplicates Z: 20 24.984 1.806 0.748 0.875 0.947 0.632 CB 1.394 20 residues pruned to eliminate duplicates Z: 10 9.072 1.777 0.731 0.321 0.889 0.667 CB 1.348 10 residues pruned to eliminate duplicates Z: 19 25.299 1.891 0.423 0.921 1.000 0.944 CA 1.560 19 residues pruned to eliminate duplicates Z: 6 5.777 1.537 0.501 0.488 1.000 0.600 CB 1.134 Z: 14 17.282 1.725 0.561 0.898 1.000 0.769 CB 1.273 14 residues pruned to eliminate duplicates Z: 15 14.954 1.825 0.681 0.747 0.929 0.786 CB 1.125 15 residues pruned to eliminate duplicates Z: 7 4.508 1.818 0.281 0.310 0.833 0.500 CB 1.170 Z: 14 13.369 1.724 0.687 0.907 0.923 0.615 CB 0.982 14 residues pruned to eliminate duplicates Z: 10 11.703 1.824 0.521 0.809 0.889 0.889 CB 1.208 9 residues pruned to eliminate duplicates Z: 14 14.282 1.725 0.497 0.907 1.000 0.769 CB 1.090 14 residues pruned to eliminate duplicates Z: 12 17.884 1.805 0.535 0.817 1.000 0.727 CB 1.477 12 residues pruned to eliminate duplicates Z: 8 15.152 1.863 0.598 0.883 0.857 0.857 CB 1.623 7 residues pruned to eliminate duplicates Z: 21 25.594 1.834 0.727 0.864 0.950 0.600 CB 1.395 21 residues pruned to eliminate duplicates Z: 17 10.766 1.623 0.315 0.731 0.938 0.625 CB 1.093 Z: 11 12.332 1.814 0.407 0.851 0.900 0.900 CB 1.257 11 residues pruned to eliminate duplicates Z: 16 6.725 1.750 0.062 0.400 0.933 0.600 CB 1.112 Z: 9 8.227 1.598 0.527 0.527 0.875 0.500 CB 1.326 17 residues pruned to eliminate duplicates Z: 22 18.073 1.841 0.814 0.630 0.857 0.714 CB 1.220 22 residues pruned to eliminate duplicates Z: 6 3.023 1.600 0.388 0.573 0.600 0.600 CB 0.945 Z: 9 6.752 1.749 0.081 0.888 1.000 0.750 CB 0.910 9 residues pruned to eliminate duplicates Z: 10 2.094 1.569 0.045 0.264 0.667 0.556 CB 0.837 9 residues pruned to eliminate duplicates Z: 8 10.322 1.861 0.130 0.890 1.000 1.000 CB 1.335 8 residues pruned to eliminate duplicates Z: 10 13.302 1.792 0.458 0.829 0.889 0.778 CB 1.437 10 residues pruned to eliminate duplicates Z: 17 16.439 1.716 0.529 0.846 0.938 0.688 CB 1.242 17 residues pruned to eliminate duplicates Z: 20 31.312 1.866 0.856 0.919 1.000 0.789 CB 1.461 21 residues pruned to eliminate duplicates Z: 11 5.703 1.792 0.446 0.245 0.800 0.400 CB 1.167 11 residues pruned to eliminate duplicates Z: 20 22.084 1.746 0.852 0.899 0.895 0.474 CB 1.251 20 residues pruned to eliminate duplicates Z: 13 10.513 1.679 0.693 0.890 1.000 0.500 CB 0.768 Z: 6 2.267 1.655 0.182 0.586 0.800 0.600 CB 0.597 6 residues pruned to eliminate duplicates Z: 9 4.275 1.705 0.401 0.658 0.875 0.875 CB 0.624 Z: 13 8.247 1.823 0.507 0.277 1.000 0.417 CB 1.115 15 residues pruned to eliminate duplicates Z: 15 9.928 1.746 0.632 0.408 0.929 0.357 CB 1.104 Z: 9 6.624 1.568 0.248 0.518 1.000 0.500 CB 1.176 8 residues pruned to eliminate duplicates Z: 6 6.668 1.581 0.647 0.733 0.800 0.600 N 1.161 7 residues pruned to eliminate duplicates Z: 6 6.218 1.584 0.743 0.577 0.800 0.600 CB 1.169 Z: 7 7.411 1.599 0.308 0.759 1.000 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 2.644 1.516 0.246 0.298 0.800 0.800 CB 0.981 Z: 7 4.680 1.608 0.385 0.493 0.667 0.500 N 1.295 7 residues pruned to eliminate duplicates Z: 20 26.896 1.815 0.943 0.895 0.947 0.579 CB 1.323 20 residues pruned to eliminate duplicates Z: 12 5.253 1.621 0.628 0.501 0.909 0.727 CB 0.660 7 residues pruned to eliminate duplicates Z: 8 5.986 1.597 0.292 0.857 1.000 0.714 CB 0.808 Z: 12 17.003 1.731 0.491 0.854 1.000 0.909 CB 1.467 12 residues pruned to eliminate duplicates Z: 8 18.233 1.857 0.933 0.874 1.000 0.571 CB 1.397 8 residues pruned to eliminate duplicates Z: 21 26.942 1.709 1.040 0.883 1.000 0.900 CB 1.249 10 residues pruned to eliminate duplicates Z: 8 5.886 1.601 0.135 0.837 1.000 0.857 CB 0.915 7 residues pruned to eliminate duplicates Z: 7 4.353 1.575 0.872 0.814 0.833 0.667 CB 0.551 Z: 12 8.680 1.616 0.613 0.560 0.909 0.545 CB 1.042 6 residues pruned to eliminate duplicates Z: 9 5.268 1.614 0.198 0.843 1.000 0.500 CB 0.717 Z: 6 7.717 1.537 0.496 0.810 1.000 1.000 CA 1.146 6 residues pruned to eliminate duplicates Z: 6 4.415 1.544 0.536 0.363 1.000 0.400 CB 0.964 Z: 16 14.799 1.699 0.568 0.907 1.000 0.800 CB 1.019 16 residues pruned to eliminate duplicates Z: 18 17.670 1.772 0.502 0.887 0.941 0.824 CB 1.233 18 residues pruned to eliminate duplicates Z: 17 15.698 1.689 0.508 0.910 0.938 0.875 CB 1.166 17 residues pruned to eliminate duplicates Z: 9 17.325 1.947 0.779 0.902 1.000 0.875 CB 1.262 9 residues pruned to eliminate duplicates Z: 8 7.138 1.719 0.142 0.691 1.000 0.571 CB 1.154 8 residues pruned to eliminate duplicates Z: 8 11.083 1.689 0.971 0.839 0.714 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 4.896 1.332 0.525 0.429 0.857 0.714 N 1.144 Z: 14 6.168 1.606 0.576 0.331 0.692 0.308 CB 1.174 14 residues pruned to eliminate duplicates Z: 19 17.358 1.740 0.762 0.817 0.944 0.722 CB 1.073 19 residues pruned to eliminate duplicates Z: 11 9.679 1.638 0.623 0.874 1.000 0.800 CB 0.838 Z: 8 8.845 1.794 0.893 0.627 0.714 0.571 CB 1.223 8 residues pruned to eliminate duplicates Z: 12 11.921 1.703 0.601 0.550 0.909 0.636 CB 1.381 12 residues pruned to eliminate duplicates Z: 6 6.216 1.608 0.785 0.576 0.800 0.600 CB 1.125 6 residues pruned to eliminate duplicates 6 1.956 1.572 0.406 0.738 0.800 0.400 CB 0.399 ? Z: 14 7.897 1.622 0.440 0.417 0.769 0.615 CB 1.330 14 residues pruned to eliminate duplicates Z: 9 6.387 1.683 0.601 0.546 0.750 0.375 CB 1.068 9 residues pruned to eliminate duplicates Z: 22 22.251 1.690 0.805 0.866 1.000 0.810 CB 1.165 22 residues pruned to eliminate duplicates Z: 18 17.704 1.729 0.820 0.803 0.882 0.706 CB 1.187 18 residues pruned to eliminate duplicates Z: 11 6.700 1.701 0.536 0.379 0.800 0.500 CB 1.153 11 residues pruned to eliminate duplicates Z: 7 3.480 1.661 0.489 0.251 0.667 0.333 N 1.146 4 residues pruned to eliminate duplicates Z: 8 2.780 1.685 0.129 0.334 0.857 0.429 CB 0.773 8 residues pruned to eliminate duplicates Z: 8 6.128 1.697 0.272 0.515 0.857 0.571 CB 1.234 8 residues pruned to eliminate duplicates Z: 12 8.592 1.651 0.204 0.915 1.000 0.909 CB 0.921 12 residues pruned to eliminate duplicates Z: 6 4.827 1.631 0.530 0.294 1.000 0.600 CB 1.089 Z: 6 5.259 1.332 0.597 0.776 0.800 0.600 CA 1.083 Z: 9 5.386 1.542 0.580 0.587 0.750 0.500 CB 0.959 10 1.840 1.427 0.065 0.141 0.667 0.333 N 0.945 ? Z: 20 26.342 1.844 0.904 0.870 1.000 0.632 CB 1.256 20 residues pruned to eliminate duplicates Z: 9 3.471 1.391 0.166 0.847 1.000 0.875 CB 0.562 9 residues pruned to eliminate duplicates Z: 15 3.843 1.616 0.093 0.264 0.857 0.643 CB 0.888 Z: 12 12.532 1.600 0.613 0.896 0.909 0.818 CB 1.154 12 residues pruned to eliminate duplicates Z: 8 6.417 1.505 0.748 0.617 1.000 0.857 CB 0.825 8 residues pruned to eliminate duplicates Z: 12 3.522 1.293 0.511 0.316 0.727 0.364 CB 0.916 Z: 9 8.038 1.604 0.742 0.820 1.000 0.500 CB 0.771 Z: 10 7.648 1.572 0.538 0.865 0.889 0.778 CB 0.869 10 residues pruned to eliminate duplicates Z: 11 4.544 1.477 0.628 0.529 0.900 0.700 CB 0.645 11 residues pruned to eliminate duplicates Z: 10 11.384 1.785 0.812 0.895 1.000 0.889 CB 0.841 11 residues pruned to eliminate duplicates Z: 10 10.252 1.604 0.700 0.497 0.889 0.556 CB 1.414 10 residues pruned to eliminate duplicates Z: 13 15.048 1.721 0.530 0.907 0.917 0.833 CB 1.278 13 residues pruned to eliminate duplicates Z: 7 15.008 1.948 0.689 0.861 1.000 1.000 CB 1.368 7 residues pruned to eliminate duplicates Z: 17 7.875 1.508 0.572 0.384 0.875 0.500 CB 1.074 17 residues pruned to eliminate duplicates Z: 18 7.966 1.540 0.416 0.522 0.882 0.471 CB 0.983 18 residues pruned to eliminate duplicates Z: 27 8.868 1.698 0.399 0.496 0.923 0.577 CB 0.796 22 residues pruned to eliminate duplicates Z: 19 21.971 1.734 1.028 0.945 1.000 0.722 CB 1.020 19 residues pruned to eliminate duplicates Z: 7 11.254 1.685 0.564 0.698 1.000 0.833 N 1.454 7 residues pruned to eliminate duplicates Z: 23 10.151 1.867 0.422 0.309 0.818 0.364 CB 1.231 30 residues pruned to eliminate duplicates Z: 15 11.755 1.635 0.448 0.822 0.929 0.714 CB 1.081 15 residues pruned to eliminate duplicates Z: 6 2.372 1.288 0.567 0.545 0.600 0.200 CA 0.838 Z: 10 8.363 1.715 0.564 0.851 0.778 0.556 CB 0.989 10 residues pruned to eliminate duplicates Z: 7 3.447 1.415 0.214 0.766 0.833 0.833 CB 0.776 7 residues pruned to eliminate duplicates Z: 10 9.410 1.521 0.784 0.852 0.889 0.667 CB 0.962 10 residues pruned to eliminate duplicates Z: 10 4.758 1.677 0.517 0.477 0.778 0.667 CB 0.821 10 residues pruned to eliminate duplicates Z: 12 4.803 1.689 0.244 0.319 0.909 0.455 CB 0.926 12 residues pruned to eliminate duplicates Z: 12 3.982 1.577 0.418 0.130 0.818 0.455 CB 1.042 12 residues pruned to eliminate duplicates Z: 6 2.675 1.487 0.561 0.663 0.800 0.600 CB 0.554 Z: 22 18.395 1.623 0.648 0.844 0.952 0.762 CB 1.172 22 residues pruned to eliminate duplicates Z: 15 6.983 1.750 0.167 0.352 1.000 0.357 CB 1.073 17 residues pruned to eliminate duplicates Z: 6 2.670 1.316 0.536 0.644 0.600 0.600 CB 0.860 Z: 20 10.416 1.555 0.455 0.813 0.895 0.842 CB 0.899 20 residues pruned to eliminate duplicates Z: 7 3.077 1.696 0.130 0.352 1.000 0.500 CB 0.770 Z: 19 9.902 1.846 0.400 0.352 0.833 0.278 CB 1.271 20 residues pruned to eliminate duplicates Z: 7 8.142 1.804 0.441 0.557 1.000 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 25 7.155 1.560 0.352 0.441 0.792 0.458 CB 0.930 25 residues pruned to eliminate duplicates Z: 16 5.466 1.628 0.418 0.307 0.800 0.533 CB 0.947 9 residues pruned to eliminate duplicates Z: 6 2.950 1.347 0.830 0.495 0.600 0.600 N 0.897 Z: 7 5.497 1.716 0.342 0.648 0.833 0.833 CB 1.019 Z: 14 15.197 1.860 0.501 0.686 1.000 0.923 CB 1.273 17 residues pruned to eliminate duplicates Z: 24 17.582 1.751 0.879 0.543 0.913 0.609 CB 1.170 23 residues pruned to eliminate duplicates Z: 6 4.666 1.713 -0.092 0.806 1.000 1.000 CB 1.028 6 residues pruned to eliminate duplicates 7 1.195 1.452 0.319 0.131 0.500 0.333 CB 0.808 ? Using tripeptides from previous cycle as seeds Z: 8 11.133 1.862 0.706 0.586 0.857 0.429 N 1.423 8 residues pruned to eliminate duplicates Z: 10 8.711 1.766 0.509 0.520 0.778 0.444 N 1.373 10 residues pruned to eliminate duplicates Z: 13 6.017 1.610 0.558 0.358 0.750 0.500 N 1.076 13 residues pruned to eliminate duplicates Z: 20 15.370 1.733 0.720 0.556 0.895 0.842 CB 1.252 20 residues pruned to eliminate duplicates Z: 10 16.785 1.799 0.502 0.864 1.000 0.778 CB 1.518 10 residues pruned to eliminate duplicates Z: 12 14.189 1.786 0.451 0.763 0.909 0.727 N 1.438 12 residues pruned to eliminate duplicates Z: 13 12.940 1.607 0.629 0.802 0.833 0.667 N 1.315 13 residues pruned to eliminate duplicates Z: 13 9.830 1.622 0.717 0.604 0.750 0.667 CA 1.230 13 residues pruned to eliminate duplicates Z: 20 26.022 1.771 0.700 0.892 1.000 0.632 CB 1.424 20 residues pruned to eliminate duplicates Z: 16 15.286 1.752 0.522 0.758 1.000 0.867 CB 1.176 16 residues pruned to eliminate duplicates Z: 15 13.848 1.758 0.559 0.651 0.929 0.571 CB 1.263 15 residues pruned to eliminate duplicates Z: 12 11.160 1.798 0.502 0.753 0.818 0.545 CB 1.215 12 residues pruned to eliminate duplicates Z: 21 26.395 1.827 0.857 0.814 1.000 0.700 CB 1.324 21 residues pruned to eliminate duplicates Z: 14 11.689 1.705 0.655 0.670 0.846 0.692 CB 1.160 14 residues pruned to eliminate duplicates Z: 15 11.547 1.768 0.713 0.428 0.857 0.429 CB 1.281 15 residues pruned to eliminate duplicates Z: 10 8.812 1.830 0.198 0.580 1.000 1.000 CB 1.241 10 residues pruned to eliminate duplicates Z: 22 15.412 1.680 0.603 0.695 0.952 0.762 CB 1.097 14 residues pruned to eliminate duplicates Z: 20 23.767 1.808 0.667 0.836 0.947 0.632 CB 1.430 20 residues pruned to eliminate duplicates Z: 11 6.586 1.560 0.298 0.617 0.900 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 12 9.577 1.585 0.537 0.637 0.818 0.727 CB 1.274 12 residues pruned to eliminate duplicates Z: 9 5.382 1.628 0.292 0.673 0.875 0.500 CB 0.882 9 residues pruned to eliminate duplicates Z: 24 14.909 1.741 0.380 0.591 0.783 0.565 CA 1.516 23 residues pruned to eliminate duplicates Z: 14 16.692 1.785 0.591 0.906 1.000 0.923 CB 1.159 14 residues pruned to eliminate duplicates Z: 17 18.661 1.739 0.427 0.927 1.000 0.938 CB 1.317 17 residues pruned to eliminate duplicates Z: 13 15.151 1.761 0.521 0.835 0.833 0.750 CB 1.468 13 residues pruned to eliminate duplicates Z: 16 18.236 1.747 0.671 0.843 1.000 0.933 CB 1.202 16 residues pruned to eliminate duplicates Z: 15 12.603 1.599 0.527 0.744 0.929 0.643 N 1.194 15 residues pruned to eliminate duplicates Z: 9 10.266 1.638 0.857 0.556 0.875 0.500 CA 1.292 9 residues pruned to eliminate duplicates Z: 32 12.851 1.743 0.548 0.477 0.806 0.484 CB 1.085 32 residues pruned to eliminate duplicates Z: 11 11.975 1.787 0.701 0.772 0.900 0.600 CB 1.088 11 residues pruned to eliminate duplicates Z: 19 15.261 1.739 0.769 0.590 0.944 0.667 CB 1.136 19 residues pruned to eliminate duplicates Z: 22 14.392 1.714 0.743 0.521 0.905 0.714 CB 1.137 22 residues pruned to eliminate duplicates Z: 18 13.831 1.770 0.574 0.651 0.882 0.529 CB 1.185 18 residues pruned to eliminate duplicates Z: 24 13.221 1.780 0.774 0.521 0.870 0.609 CB 0.984 24 residues pruned to eliminate duplicates Z: 23 16.465 1.794 0.915 0.572 0.909 0.591 CB 1.048 23 residues pruned to eliminate duplicates Z: 22 16.136 1.796 0.908 0.567 0.857 0.571 CB 1.123 22 residues pruned to eliminate duplicates Z: 21 16.037 1.797 0.653 0.654 0.900 0.750 CB 1.163 21 residues pruned to eliminate duplicates Z: 14 11.273 1.879 0.531 0.391 0.923 0.615 CB 1.321 14 residues pruned to eliminate duplicates Z: 20 18.900 1.831 0.672 0.663 1.000 0.789 CB 1.218 20 residues pruned to eliminate duplicates Z: 23 17.086 1.801 0.640 0.604 0.955 0.773 CB 1.170 23 residues pruned to eliminate duplicates Z: 12 10.999 1.769 0.862 0.432 0.909 0.818 CB 1.188 12 residues pruned to eliminate duplicates Z: 19 18.257 1.832 1.015 0.651 0.889 0.556 CB 1.139 19 residues pruned to eliminate duplicates Z: 10 9.358 1.728 0.584 0.480 1.000 0.778 CB 1.162 10 residues pruned to eliminate duplicates Z: 9 11.238 1.875 0.645 0.522 1.000 0.875 CB 1.260 9 residues pruned to eliminate duplicates Z: 14 11.876 1.716 0.735 0.706 1.000 0.692 CB 0.918 14 residues pruned to eliminate duplicates Z: 14 10.280 1.667 0.696 0.585 1.000 0.615 CB 0.930 14 residues pruned to eliminate duplicates Z: 14 8.102 1.664 0.701 0.635 0.846 0.538 CB 0.827 14 residues pruned to eliminate duplicates Z: 15 14.283 1.687 0.983 0.651 0.929 0.500 CB 1.068 15 residues pruned to eliminate duplicates Z: 14 14.492 1.739 0.807 0.764 1.000 0.846 CB 1.012 14 residues pruned to eliminate duplicates Z: 14 15.344 1.750 0.899 0.703 1.000 0.462 CB 1.065 14 residues pruned to eliminate duplicates Z: 20 8.760 1.596 0.760 0.501 0.842 0.421 CB 0.849 20 residues pruned to eliminate duplicates Z: 16 11.779 1.637 0.854 0.695 1.000 0.733 CB 0.839 15 residues pruned to eliminate duplicates Z: 10 7.211 1.670 0.616 0.873 1.000 0.889 CB 0.649 10 residues pruned to eliminate duplicates Z: 10 6.314 1.554 0.520 0.482 0.778 0.444 N 1.167 8 residues pruned to eliminate duplicates Z: 6 12.002 1.746 0.629 0.840 1.000 0.800 N 1.408 7 residues pruned to eliminate duplicates Z: 6 7.385 1.709 0.515 0.658 0.800 0.600 N 1.377 6 residues pruned to eliminate duplicates Z: 8 9.092 1.888 0.595 0.446 0.857 0.429 CB 1.408 8 residues pruned to eliminate duplicates Z: 24 8.762 1.806 0.295 0.236 0.870 0.304 CB 1.220 24 residues pruned to eliminate duplicates Z: 25 10.283 1.803 0.279 0.296 0.917 0.333 CB 1.247 22 residues pruned to eliminate duplicates Z: 7 4.531 1.798 0.164 0.516 0.667 0.500 N 1.306 7 residues pruned to eliminate duplicates Z: 19 6.407 1.861 0.417 0.209 0.722 0.389 CB 1.119 19 residues pruned to eliminate duplicates Z: 16 5.210 1.796 0.157 0.213 0.800 0.333 CB 1.136 16 residues pruned to eliminate duplicates Z: 22 8.931 1.852 0.352 0.273 0.810 0.286 CB 1.244 22 residues pruned to eliminate duplicates Z: 21 7.484 1.733 0.252 0.262 0.850 0.350 CB 1.192 21 residues pruned to eliminate duplicates Z: 27 8.922 1.807 0.256 0.291 0.769 0.308 CB 1.267 25 residues pruned to eliminate duplicates Z: 7 5.220 1.599 0.074 0.540 1.000 0.333 CB 1.194 7 residues pruned to eliminate duplicates Z: 24 9.507 1.793 0.155 0.350 0.957 0.435 CB 1.178 24 residues pruned to eliminate duplicates Z: 26 10.739 1.798 0.323 0.362 0.840 0.360 CB 1.247 27 residues pruned to eliminate duplicates Z: 22 21.204 1.801 0.468 0.756 1.000 0.714 CA 1.394 21 residues pruned to eliminate duplicates Z: 23 23.005 1.817 0.637 0.731 0.955 0.818 CB 1.403 22 residues pruned to eliminate duplicates Z: 20 23.908 1.849 0.616 0.851 1.000 0.737 CB 1.359 20 residues pruned to eliminate duplicates Z: 30 21.493 1.789 0.636 0.650 0.931 0.690 CB 1.274 30 residues pruned to eliminate duplicates Z: 23 21.197 1.790 0.516 0.706 1.000 0.818 CB 1.382 23 residues pruned to eliminate duplicates Z: 11 9.553 1.631 0.768 0.570 1.000 0.400 N 0.979 11 residues pruned to eliminate duplicates Z: 23 19.736 1.811 0.670 0.704 0.909 0.455 CB 1.271 23 residues pruned to eliminate duplicates Z: 21 22.130 1.847 0.792 0.779 0.850 0.550 CB 1.376 21 residues pruned to eliminate duplicates Z: 21 19.461 1.778 0.871 0.576 0.850 0.650 N 1.430 22 residues pruned to eliminate duplicates Z: 17 22.630 1.852 0.871 0.883 0.875 0.438 N 1.349 17 residues pruned to eliminate duplicates Z: 22 24.828 1.814 0.978 0.756 0.905 0.476 CB 1.329 22 residues pruned to eliminate duplicates Z: 22 25.916 1.813 0.949 0.728 1.000 0.429 CB 1.304 22 residues pruned to eliminate duplicates Z: 22 30.198 1.849 0.978 0.749 1.000 0.571 N 1.443 22 residues pruned to eliminate duplicates Z: 19 30.616 1.842 0.941 0.925 1.000 0.500 N 1.416 19 residues pruned to eliminate duplicates Z: 23 24.813 1.792 0.874 0.710 0.955 0.318 CB 1.364 23 residues pruned to eliminate duplicates Z: 18 17.939 1.782 0.765 0.731 0.824 0.588 CB 1.364 18 residues pruned to eliminate duplicates Z: 22 21.633 1.815 0.774 0.688 0.905 0.524 N 1.364 22 residues pruned to eliminate duplicates Z: 22 20.463 1.844 0.841 0.717 0.857 0.333 CB 1.261 22 residues pruned to eliminate duplicates Z: 22 20.400 1.795 0.820 0.713 0.857 0.571 CB 1.310 22 residues pruned to eliminate duplicates Z: 11 16.878 1.867 1.004 0.778 1.000 0.800 CB 1.116 11 residues pruned to eliminate duplicates 6 1.428 1.440 0.553 0.273 0.800 0.600 CB 0.462 ? Z: 14 8.162 1.686 0.400 0.421 0.923 0.462 CB 1.128 14 residues pruned to eliminate duplicates Z: 8 5.337 1.402 0.708 0.506 0.714 0.571 CB 1.173 7 residues pruned to eliminate duplicates Z: 6 5.155 1.507 0.176 0.636 1.000 0.800 CA 1.145 6 residues pruned to eliminate duplicates Z: 12 12.470 1.746 0.453 0.513 1.000 0.636 CB 1.464 14 residues pruned to eliminate duplicates Z: 6 4.989 1.627 0.521 0.416 0.800 0.400 O 1.231 6 residues pruned to eliminate duplicates Z: 10 8.593 1.807 0.667 0.399 0.778 0.444 CB 1.361 8 residues pruned to eliminate duplicates Z: 6 3.521 1.374 0.541 0.457 1.000 1.000 N 0.777 6 residues pruned to eliminate duplicates Z: 36 20.558 1.778 0.646 0.545 0.886 0.629 CB 1.283 38 residues pruned to eliminate duplicates Z: 9 6.362 1.365 0.906 0.505 0.875 0.625 N 0.984 6 residues pruned to eliminate duplicates Z: 6 6.590 1.467 1.655 0.723 0.800 0.400 CB 0.773 5 residues pruned to eliminate duplicates Z: 7 9.102 1.728 0.954 0.518 0.833 0.333 CB 1.298 7 residues pruned to eliminate duplicates Z: 12 10.662 1.703 0.754 0.533 0.909 0.545 CB 1.146 12 residues pruned to eliminate duplicates Z: 10 8.470 1.737 0.737 0.573 0.778 0.333 CB 1.121 10 residues pruned to eliminate duplicates Z: 9 5.239 1.774 0.334 0.251 0.875 0.375 CB 1.191 9 residues pruned to eliminate duplicates Z: 11 4.808 1.762 0.306 0.185 0.800 0.400 CB 1.205 11 residues pruned to eliminate duplicates Z: 9 4.285 1.847 0.254 0.164 0.875 0.125 CB 1.126 9 residues pruned to eliminate duplicates Z: 12 4.848 1.730 0.385 0.182 0.818 0.364 CB 1.093 12 residues pruned to eliminate duplicates Z: 18 4.816 1.685 0.060 0.299 0.882 0.588 CB 0.928 22 residues pruned to eliminate duplicates Z: 10 6.758 1.522 0.344 0.785 0.889 0.778 CB 0.964 9 residues pruned to eliminate duplicates Z: 6 6.894 1.678 0.557 0.760 1.000 0.600 CB 0.937 6 residues pruned to eliminate duplicates Z: 7 3.387 1.479 0.208 0.556 0.833 0.167 CB 0.880 Z: 6 3.985 1.390 0.355 0.430 1.000 0.600 CA 1.018 Z: 13 12.822 1.852 0.548 0.687 1.000 0.667 CB 1.087 13 residues pruned to eliminate duplicates Z: 11 14.466 1.975 0.435 0.788 1.000 0.900 CB 1.254 11 residues pruned to eliminate duplicates Z: 22 12.259 1.865 0.445 0.502 0.857 0.524 CB 1.156 42 residues pruned to eliminate duplicates Z: 14 11.401 1.600 0.705 0.668 0.923 0.692 CB 1.075 14 residues pruned to eliminate duplicates Z: 13 15.851 1.871 1.001 0.717 0.917 0.667 CB 1.095 13 residues pruned to eliminate duplicates Z: 22 13.943 1.738 0.727 0.482 0.857 0.524 CB 1.204 22 residues pruned to eliminate duplicates Z: 15 11.218 1.888 0.374 0.651 0.857 0.714 CB 1.172 15 residues pruned to eliminate duplicates Z: 17 13.833 1.755 0.809 0.628 0.938 0.625 CB 1.030 17 residues pruned to eliminate duplicates Z: 23 14.189 1.751 0.695 0.486 0.909 0.636 CB 1.137 23 residues pruned to eliminate duplicates Z: 25 18.607 1.764 0.689 0.735 0.958 0.833 CB 1.077 25 residues pruned to eliminate duplicates Z: 30 16.721 1.730 0.769 0.616 0.966 0.724 CB 0.942 30 residues pruned to eliminate duplicates Z: 21 20.259 1.798 0.851 0.783 0.950 0.750 CB 1.117 21 residues pruned to eliminate duplicates Z: 20 22.566 1.843 0.927 0.829 1.000 0.895 CB 1.096 20 residues pruned to eliminate duplicates Z: 25 20.126 1.716 0.798 0.804 0.958 0.667 CB 1.066 25 residues pruned to eliminate duplicates Z: 22 24.013 1.804 1.015 0.791 1.000 0.667 CB 1.117 22 residues pruned to eliminate duplicates Z: 28 21.019 1.751 0.977 0.675 0.926 0.815 CB 1.074 27 residues pruned to eliminate duplicates Z: 21 21.450 1.688 0.939 0.880 0.950 0.800 CB 1.118 21 residues pruned to eliminate duplicates Z: 33 19.917 1.753 0.767 0.639 0.875 0.500 CB 1.141 33 residues pruned to eliminate duplicates Z: 24 23.393 1.776 0.968 0.820 0.957 0.652 CB 1.106 24 residues pruned to eliminate duplicates Z: 26 21.734 1.707 0.941 0.756 0.960 0.800 CB 1.088 26 residues pruned to eliminate duplicates Z: 10 5.794 1.612 0.408 0.437 0.889 0.556 CB 1.021 6 residues pruned to eliminate duplicates Z: 13 11.761 1.658 0.561 0.864 1.000 0.667 CB 0.961 13 residues pruned to eliminate duplicates Z: 10 4.737 1.613 0.223 0.533 1.000 0.111 CB 0.775 10 residues pruned to eliminate duplicates Z: 17 9.330 1.640 0.457 0.663 0.875 0.562 CB 0.959 17 residues pruned to eliminate duplicates Z: 17 9.215 1.634 0.430 0.693 0.875 0.438 CB 0.944 18 residues pruned to eliminate duplicates Z: 13 10.005 1.690 0.273 0.887 1.000 0.917 CB 0.968 13 residues pruned to eliminate duplicates Z: 9 3.543 1.472 0.310 0.528 0.875 0.500 CB 0.723 Z: 6 3.919 1.589 0.256 0.753 1.000 0.400 CB 0.701 6 residues pruned to eliminate duplicates Z: 11 9.921 1.603 0.625 0.879 0.900 0.700 CB 0.971 20 residues pruned to eliminate duplicates Z: 10 4.896 1.532 0.358 0.664 0.889 0.778 CB 0.759 10 residues pruned to eliminate duplicates Z: 12 9.290 1.608 0.538 0.820 0.909 0.818 CB 0.944 12 residues pruned to eliminate duplicates Z: 8 7.983 1.720 0.618 0.838 0.857 0.714 CB 0.945 8 residues pruned to eliminate duplicates Z: 17 9.368 1.658 0.536 0.597 0.875 0.562 CB 0.958 17 residues pruned to eliminate duplicates Z: 16 9.989 1.647 0.464 0.611 0.867 0.600 CB 1.111 16 residues pruned to eliminate duplicates Z: 24 9.220 1.532 0.458 0.457 0.826 0.478 CB 1.089 24 residues pruned to eliminate duplicates Z: 11 7.213 1.542 0.332 0.502 0.900 0.700 CB 1.231 11 residues pruned to eliminate duplicates Z: 11 5.944 1.597 0.323 0.383 0.700 0.400 N 1.439 11 residues pruned to eliminate duplicates Z: 10 5.709 1.611 0.309 0.474 0.778 0.667 CB 1.190 10 residues pruned to eliminate duplicates Z: 7 13.419 1.761 0.903 0.575 1.000 0.833 O 1.521 7 residues pruned to eliminate duplicates Z: 6 4.772 1.323 0.893 0.363 1.000 0.400 N 0.987 6 residues pruned to eliminate duplicates Z: 9 2.994 1.736 0.391 0.062 0.750 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 10 3.383 1.714 0.626 0.101 0.667 0.444 CB 1.009 10 residues pruned to eliminate duplicates Z: 13 5.879 1.806 0.496 0.183 0.917 0.500 CB 1.004 13 residues pruned to eliminate duplicates Z: 14 3.814 1.787 0.517 0.129 0.615 0.154 CB 1.008 14 residues pruned to eliminate duplicates Z: 12 4.491 1.794 0.383 0.262 0.727 0.273 CB 0.985 12 residues pruned to eliminate duplicates Z: 14 6.080 1.757 0.531 0.225 0.846 0.462 CB 1.022 14 residues pruned to eliminate duplicates Z: 13 6.321 1.825 0.495 0.188 0.917 0.500 CB 1.061 13 residues pruned to eliminate duplicates Z: 12 3.733 1.773 0.152 0.228 0.818 0.545 CB 0.924 12 residues pruned to eliminate duplicates Z: 13 5.394 1.777 0.427 0.146 1.000 0.250 CB 0.950 13 residues pruned to eliminate duplicates Z: 10 4.538 1.808 0.228 0.230 0.889 0.333 CB 1.050 10 residues pruned to eliminate duplicates Z: 11 5.273 1.796 0.432 0.209 1.000 0.300 CB 0.914 11 residues pruned to eliminate duplicates Z: 12 3.554 1.777 0.262 0.130 0.909 0.273 CB 0.835 12 residues pruned to eliminate duplicates Z: 15 7.505 1.620 0.793 0.672 0.929 0.571 CB 0.635 15 residues pruned to eliminate duplicates Z: 11 3.645 1.628 0.387 0.381 0.800 0.400 CB 0.724 11 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 10 D: 28 E: 28 F: 30 G: 36 H: 18 I: 26 J: 7 K: 32 L: 28 CC for partial structure against native data = 33.42 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.411, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1292 peaks > 0.5 sigma used to seed fragment search Space for about 465 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 27.693 1.837 0.878 0.855 0.947 0.421 CB 1.435 B: 18 31.966 1.941 0.963 0.895 0.941 0.588 CB 1.549 17 residues pruned to eliminate duplicates C: 19 35.681 1.953 0.857 0.920 1.000 0.556 CB 1.633 21 residues pruned to eliminate duplicates D: 23 24.255 1.848 0.392 0.875 1.000 0.955 CB 1.461 23 residues pruned to eliminate duplicates E: 19 17.907 1.743 0.607 0.885 0.944 0.833 CB 1.152 F: 20 34.471 1.930 0.785 0.874 1.000 0.737 CB 1.670 20 residues pruned to eliminate duplicates G: 20 21.165 1.694 0.766 0.893 1.000 0.895 CB 1.165 19 residues pruned to eliminate duplicates H: 10 13.491 2.034 0.786 0.834 0.778 0.667 CB 1.194 10 residues pruned to eliminate duplicates I: 22 27.079 1.861 0.640 0.888 1.000 0.857 CB 1.395 22 residues pruned to eliminate duplicates J: 19 25.297 1.811 0.680 0.886 1.000 0.833 CB 1.413 K: 20 25.879 1.855 0.646 0.895 0.947 0.947 CB 1.471 19 residues pruned to eliminate duplicates L: 18 30.278 1.926 0.839 0.915 0.941 0.471 CB 1.556 18 residues pruned to eliminate duplicates M: 19 34.018 1.911 0.847 0.930 1.000 0.611 CB 1.588 19 residues pruned to eliminate duplicates N: 23 26.993 1.825 0.609 0.835 1.000 0.727 CB 1.468 23 residues pruned to eliminate duplicates O: 18 26.498 1.939 0.748 0.877 0.941 0.471 CB 1.463 18 residues pruned to eliminate duplicates P: 12 18.295 1.908 0.431 0.807 1.000 0.818 CB 1.546 13 residues pruned to eliminate duplicates Q: 9 3.023 1.553 0.307 0.414 0.875 0.250 CB 0.658 R: 20 30.981 1.862 0.942 0.866 0.947 0.421 CB 1.519 20 residues pruned to eliminate duplicates S: 16 19.568 1.758 0.684 0.868 0.933 0.733 CB 1.336 T: 19 29.423 1.903 0.798 0.904 0.889 0.556 CB 1.625 19 residues pruned to eliminate duplicates U: 14 3.655 1.574 0.231 0.218 0.846 0.385 CB 0.861 V: 9 11.095 1.626 0.723 0.783 0.875 0.750 CB 1.247 9 residues pruned to eliminate duplicates W: 15 7.587 1.631 0.587 0.463 0.786 0.429 CB 1.035 X: 13 17.063 1.745 0.549 0.861 0.917 0.833 CB 1.461 13 residues pruned to eliminate duplicates Y: 13 17.709 1.837 0.268 0.900 1.000 0.750 CA 1.567 13 residues pruned to eliminate duplicates Z: 13 18.800 1.802 0.553 0.872 1.000 0.833 CB 1.414 13 residues pruned to eliminate duplicates Z: 29 14.513 1.693 0.547 0.603 0.893 0.607 CB 1.063 15 residues pruned to eliminate duplicates Z: 16 8.744 1.750 0.593 0.340 0.800 0.467 CB 1.204 Z: 20 19.282 1.831 0.449 0.884 0.947 0.947 CB 1.271 20 residues pruned to eliminate duplicates Z: 13 15.727 1.783 0.477 0.811 1.000 0.667 CB 1.314 13 residues pruned to eliminate duplicates Z: 11 4.548 1.634 0.115 0.330 0.700 0.600 CB 1.360 Z: 7 9.192 1.694 0.500 0.813 1.000 0.667 CB 1.125 Z: 12 22.548 1.913 0.708 0.833 1.000 0.818 CB 1.561 12 residues pruned to eliminate duplicates Z: 13 22.055 1.816 0.773 0.839 1.000 0.583 CB 1.477 13 residues pruned to eliminate duplicates Z: 10 10.837 1.704 0.481 0.553 1.000 0.778 N 1.360 Z: 36 24.405 1.837 0.700 0.595 0.914 0.486 CB 1.319 36 residues pruned to eliminate duplicates Z: 14 6.325 1.675 0.470 0.449 0.769 0.462 CB 0.977 14 residues pruned to eliminate duplicates Z: 20 24.246 1.832 0.479 0.919 1.000 0.947 CB 1.447 20 residues pruned to eliminate duplicates Z: 20 25.712 1.819 0.756 0.875 0.947 0.737 CB 1.418 20 residues pruned to eliminate duplicates Z: 20 20.367 1.821 0.507 0.903 1.000 0.947 CB 1.213 20 residues pruned to eliminate duplicates Z: 9 11.188 1.765 0.629 0.617 0.875 0.750 CB 1.407 9 residues pruned to eliminate duplicates Z: 21 26.455 1.823 0.628 0.891 1.000 0.850 CB 1.433 21 residues pruned to eliminate duplicates Z: 9 11.511 1.766 0.246 0.836 1.000 0.875 CB 1.385 9 residues pruned to eliminate duplicates Z: 7 3.313 1.560 0.355 0.463 0.833 0.500 CB 0.797 Z: 17 13.732 1.683 0.623 0.887 0.875 0.688 CB 1.036 17 residues pruned to eliminate duplicates Z: 20 22.789 1.815 0.684 0.896 0.895 0.842 CB 1.370 20 residues pruned to eliminate duplicates Z: 24 19.238 1.790 0.758 0.509 0.957 0.522 CB 1.321 11 residues pruned to eliminate duplicates Z: 16 17.296 1.777 0.444 0.920 1.000 0.867 CB 1.226 16 residues pruned to eliminate duplicates Z: 9 14.939 1.903 0.903 0.660 1.000 0.500 CB 1.257 8 residues pruned to eliminate duplicates Z: 8 2.818 1.435 0.371 0.336 0.571 0.429 CB 1.133 Z: 19 30.901 1.866 0.708 0.925 1.000 0.722 CB 1.604 19 residues pruned to eliminate duplicates Z: 14 7.496 1.814 0.333 0.353 0.769 0.538 CB 1.311 16 residues pruned to eliminate duplicates Z: 7 3.611 1.641 0.074 0.811 1.000 0.667 CB 0.638 Z: 20 14.781 1.747 0.853 0.558 0.842 0.684 CB 1.175 20 residues pruned to eliminate duplicates Z: 13 11.282 1.720 0.597 0.874 1.000 0.833 CB 0.863 13 residues pruned to eliminate duplicates Z: 11 7.346 1.395 0.312 0.699 1.000 0.900 N 1.058 Z: 10 3.141 1.383 0.606 0.347 0.667 0.222 CB 0.835 Z: 19 12.165 1.610 0.424 0.869 0.944 0.611 CB 0.967 19 residues pruned to eliminate duplicates Z: 7 3.958 1.430 0.384 0.510 0.833 0.833 CB 0.970 Z: 18 20.618 1.711 0.734 0.911 1.000 0.706 CB 1.194 18 residues pruned to eliminate duplicates Z: 6 6.407 1.656 0.575 0.691 0.800 0.400 CB 1.153 Z: 17 8.457 1.565 0.343 0.863 0.875 0.875 CB 0.844 17 residues pruned to eliminate duplicates Z: 9 6.671 1.750 0.410 0.537 1.000 0.750 CB 0.922 Z: 16 13.664 1.681 0.387 0.890 1.000 0.667 CB 1.088 16 residues pruned to eliminate duplicates Z: 19 30.231 1.864 0.912 0.939 1.000 0.944 CB 1.389 19 residues pruned to eliminate duplicates Z: 7 2.821 1.732 -0.104 0.471 1.000 0.667 CB 0.764 Z: 18 24.726 1.888 0.420 0.915 1.000 0.882 CB 1.581 18 residues pruned to eliminate duplicates Z: 17 13.325 1.752 0.519 0.646 0.938 0.688 CB 1.165 17 residues pruned to eliminate duplicates Z: 26 12.902 1.733 0.631 0.535 0.840 0.640 CB 1.050 26 residues pruned to eliminate duplicates Z: 16 10.157 1.578 0.357 0.847 0.867 0.733 CB 1.049 16 residues pruned to eliminate duplicates Z: 7 6.736 1.589 0.245 0.634 1.000 0.667 CB 1.226 5 residues pruned to eliminate duplicates Z: 8 3.278 1.615 0.249 0.474 0.857 0.714 CB 0.735 8 residues pruned to eliminate duplicates Z: 12 14.922 1.873 0.915 0.764 0.909 0.636 CB 1.092 12 residues pruned to eliminate duplicates Z: 6 8.320 1.712 0.096 0.847 1.000 0.800 CB 1.472 8 residues pruned to eliminate duplicates Z: 21 9.445 1.633 0.445 0.405 0.850 0.500 CB 1.164 15 residues pruned to eliminate duplicates Z: 11 9.728 1.653 0.292 0.896 1.000 0.800 CB 1.032 Z: 9 6.247 1.601 0.312 0.493 1.000 0.375 CB 1.058 9 residues pruned to eliminate duplicates Z: 6 4.101 1.575 0.006 0.672 0.800 0.600 N 1.235 6 residues pruned to eliminate duplicates Z: 13 10.851 1.900 0.612 0.288 1.000 0.667 CB 1.297 11 residues pruned to eliminate duplicates Z: 20 25.941 1.757 0.787 0.909 1.000 0.895 CB 1.345 20 residues pruned to eliminate duplicates Z: 20 12.005 1.770 0.431 0.597 0.947 0.526 CB 1.046 10 residues pruned to eliminate duplicates Z: 16 9.069 1.481 0.300 0.856 1.000 0.800 CB 0.896 16 residues pruned to eliminate duplicates Z: 8 2.553 1.481 0.498 0.712 0.714 0.571 CB 0.503 Z: 19 9.710 1.512 0.246 0.839 0.944 0.667 CB 0.960 19 residues pruned to eliminate duplicates Z: 22 16.872 1.807 0.818 0.559 0.905 0.714 CB 1.170 22 residues pruned to eliminate duplicates Z: 6 7.468 1.692 0.404 0.831 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 10 3.177 1.339 0.399 0.403 0.778 0.333 CB 0.805 Z: 22 9.084 1.581 0.376 0.541 0.810 0.571 CB 1.081 22 residues pruned to eliminate duplicates Z: 19 21.953 1.747 0.953 0.843 0.833 0.611 N 1.355 19 residues pruned to eliminate duplicates Z: 8 10.400 1.543 0.637 0.862 1.000 0.857 N 1.142 7 residues pruned to eliminate duplicates Z: 19 12.710 1.587 0.412 0.873 0.944 0.889 CB 1.031 23 residues pruned to eliminate duplicates Z: 15 9.321 1.609 0.604 0.838 0.929 0.500 CB 0.777 Z: 6 9.156 1.749 0.373 0.685 1.000 0.600 N 1.439 Z: 10 5.821 1.698 0.431 0.696 1.000 0.444 CB 0.667 9 residues pruned to eliminate duplicates Z: 9 4.669 1.654 0.344 0.425 0.750 0.375 CB 1.070 Z: 27 13.916 1.731 0.339 0.501 0.885 0.692 CB 1.331 27 residues pruned to eliminate duplicates Z: 6 2.320 1.420 0.132 0.336 1.000 0.400 CB 0.772 Z: 19 20.462 1.839 0.659 0.913 0.833 0.667 CB 1.342 19 residues pruned to eliminate duplicates Z: 11 5.381 1.690 0.408 0.373 0.700 0.500 CB 1.170 11 residues pruned to eliminate duplicates Z: 14 14.854 1.732 0.243 0.881 1.000 0.923 CB 1.386 14 residues pruned to eliminate duplicates Z: 6 2.755 1.235 0.490 0.388 0.800 0.600 C 0.943 Z: 11 21.548 1.869 0.669 0.902 1.000 0.900 CB 1.557 11 residues pruned to eliminate duplicates Z: 20 25.840 1.803 0.871 0.889 0.947 0.842 CB 1.336 20 residues pruned to eliminate duplicates Z: 6 7.241 1.683 0.305 0.618 1.000 0.600 CB 1.319 5 residues pruned to eliminate duplicates Z: 14 6.570 1.684 0.581 0.245 0.692 0.385 O 1.327 14 residues pruned to eliminate duplicates Z: 15 5.697 1.533 0.262 0.497 0.857 0.500 CB 0.921 15 residues pruned to eliminate duplicates Z: 20 21.050 1.826 0.456 0.936 1.000 0.947 CB 1.266 20 residues pruned to eliminate duplicates Z: 16 22.081 1.790 0.689 0.900 1.000 0.733 CB 1.347 16 residues pruned to eliminate duplicates Z: 7 5.979 1.598 0.246 0.745 0.833 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 6 2.536 1.130 0.184 0.777 1.000 0.800 CB 0.664 Z: 27 11.425 1.753 0.459 0.523 0.923 0.500 CB 0.928 21 residues pruned to eliminate duplicates Z: 20 32.709 1.901 0.920 0.862 1.000 0.526 CB 1.509 20 residues pruned to eliminate duplicates Z: 9 6.426 1.620 0.459 0.752 0.875 0.625 CB 0.877 9 residues pruned to eliminate duplicates Z: 10 3.247 1.664 0.320 0.165 0.778 0.444 CB 0.953 31 residues pruned to eliminate duplicates Z: 33 15.894 1.734 0.716 0.414 0.781 0.500 CB 1.323 33 residues pruned to eliminate duplicates Z: 6 2.373 1.386 0.664 0.378 0.800 0.800 CA 0.655 Z: 6 4.183 1.588 0.711 0.793 0.600 0.600 CB 0.888 6 residues pruned to eliminate duplicates Z: 8 4.943 1.463 0.596 0.640 0.714 0.571 CB 0.982 8 residues pruned to eliminate duplicates Z: 18 30.315 1.885 0.900 0.916 1.000 0.588 CB 1.450 18 residues pruned to eliminate duplicates Z: 9 5.827 1.546 0.333 0.538 0.750 0.250 CB 1.285 Z: 20 25.202 1.840 0.633 0.876 1.000 0.895 CB 1.399 20 residues pruned to eliminate duplicates Z: 6 3.620 1.478 0.345 0.613 1.000 0.600 CB 0.732 Z: 6 5.644 1.781 0.420 0.852 1.000 1.000 CB 0.738 6 residues pruned to eliminate duplicates Z: 20 26.693 1.841 0.651 0.879 1.000 0.737 CB 1.461 20 residues pruned to eliminate duplicates Z: 9 17.379 2.043 0.632 0.804 1.000 0.750 CB 1.414 9 residues pruned to eliminate duplicates Z: 6 8.537 1.625 0.492 0.847 1.000 0.600 CB 1.170 6 residues pruned to eliminate duplicates Z: 17 15.357 1.672 0.686 0.863 0.875 0.625 CB 1.141 17 residues pruned to eliminate duplicates Z: 15 18.159 1.802 0.410 0.834 1.000 0.714 CA 1.433 15 residues pruned to eliminate duplicates Z: 12 12.508 1.669 0.462 0.825 0.909 0.636 N 1.283 12 residues pruned to eliminate duplicates Z: 19 8.079 1.606 0.507 0.351 0.833 0.556 CB 1.110 19 residues pruned to eliminate duplicates Z: 18 8.691 1.580 0.828 0.812 1.000 0.706 CB 0.556 13 residues pruned to eliminate duplicates Z: 10 9.790 1.782 0.520 0.905 1.000 0.889 CB 0.857 10 residues pruned to eliminate duplicates Z: 15 9.234 1.671 0.669 0.587 0.714 0.643 CB 1.139 15 residues pruned to eliminate duplicates Z: 17 23.569 1.843 0.785 0.901 0.938 0.875 CB 1.363 17 residues pruned to eliminate duplicates Z: 15 7.502 1.580 0.360 0.433 0.929 0.500 CB 1.077 Z: 7 4.592 1.517 0.338 0.391 1.000 0.667 O 1.036 Z: 7 3.299 1.698 0.092 0.830 1.000 0.833 CB 0.546 Z: 8 7.230 1.774 0.738 0.585 0.857 0.857 CB 0.953 8 residues pruned to eliminate duplicates Z: 14 10.764 1.659 0.630 0.573 0.846 0.385 N 1.216 14 residues pruned to eliminate duplicates Z: 6 3.056 1.313 0.123 0.678 0.800 0.600 C 0.984 Z: 7 5.767 1.502 0.477 0.834 0.833 0.667 CB 0.955 5 residues pruned to eliminate duplicates Z: 9 6.087 1.640 0.749 0.874 1.000 0.875 CB 0.546 8 residues pruned to eliminate duplicates Z: 20 17.410 1.762 0.633 0.652 0.947 0.737 CB 1.272 20 residues pruned to eliminate duplicates Z: 17 5.486 1.609 0.163 0.508 0.812 0.375 CB 0.895 17 residues pruned to eliminate duplicates Z: 15 10.027 1.534 0.436 0.860 1.000 0.571 CB 0.895 13 residues pruned to eliminate duplicates Z: 7 6.751 1.656 0.373 0.796 1.000 0.667 CB 0.935 6 residues pruned to eliminate duplicates Z: 8 2.296 1.293 0.508 0.584 0.571 0.429 N 0.719 Z: 7 3.370 1.561 0.083 0.420 0.833 0.667 CB 1.062 Z: 9 7.513 1.570 0.599 0.821 0.875 0.750 CB 0.916 8 residues pruned to eliminate duplicates Z: 8 4.634 1.615 0.500 0.757 0.857 0.571 CB 0.671 8 residues pruned to eliminate duplicates Z: 6 3.628 1.515 -0.071 0.445 1.000 0.600 N 1.219 7 residues pruned to eliminate duplicates Z: 8 7.088 1.592 0.618 0.785 1.000 0.286 CB 0.810 8 residues pruned to eliminate duplicates Z: 8 5.980 1.683 0.139 0.563 1.000 0.429 CB 1.110 8 residues pruned to eliminate duplicates Z: 10 12.663 1.566 0.724 0.795 1.000 0.778 CB 1.207 7 residues pruned to eliminate duplicates 6 1.065 1.219 0.858 0.366 0.800 0.400 CB 0.303 ? Z: 10 3.179 1.479 0.195 0.321 0.778 0.333 CB 0.939 Z: 20 14.518 1.633 0.630 0.767 0.842 0.579 CB 1.173 20 residues pruned to eliminate duplicates Z: 7 4.464 1.456 0.336 0.403 1.000 0.667 CB 1.038 7 residues pruned to eliminate duplicates 8 1.314 1.367 0.057 0.345 0.714 0.429 CB 0.569 ? Z: 10 2.394 1.400 0.111 0.201 0.778 0.333 CB 0.942 Using tripeptides from previous cycle as seeds Z: 8 6.145 1.542 0.471 0.480 1.000 0.429 N 1.045 7 residues pruned to eliminate duplicates Z: 7 4.296 1.421 0.256 0.525 1.000 0.500 CA 0.959 7 residues pruned to eliminate duplicates Z: 10 4.183 1.589 0.512 0.262 0.667 0.222 N 1.141 Z: 7 3.491 1.249 0.406 0.398 0.833 0.667 N 1.085 Z: 6 5.423 1.519 0.457 0.484 1.000 1.000 CB 1.114 10 residues pruned to eliminate duplicates Z: 6 3.317 1.738 -0.123 0.394 1.000 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 7 3.669 1.812 0.174 0.463 0.833 0.833 CB 0.877 8 residues pruned to eliminate duplicates Z: 20 21.613 1.835 0.561 0.905 1.000 0.947 CB 1.232 20 residues pruned to eliminate duplicates Z: 14 13.517 1.709 0.654 0.693 0.846 0.692 N 1.314 14 residues pruned to eliminate duplicates Z: 12 4.521 1.550 0.692 0.402 0.636 0.364 CB 0.906 12 residues pruned to eliminate duplicates Z: 17 10.465 1.691 0.518 0.520 0.812 0.562 N 1.230 17 residues pruned to eliminate duplicates Z: 16 12.758 1.764 0.404 0.696 0.867 0.533 CB 1.283 16 residues pruned to eliminate duplicates Z: 15 12.522 1.760 0.675 0.611 0.857 0.571 CB 1.192 15 residues pruned to eliminate duplicates Z: 23 12.221 1.598 0.631 0.561 0.864 0.500 CB 1.091 23 residues pruned to eliminate duplicates Z: 13 14.511 1.772 0.536 0.775 0.917 0.583 CB 1.316 13 residues pruned to eliminate duplicates Z: 22 20.784 1.762 0.686 0.762 0.905 0.524 CB 1.337 22 residues pruned to eliminate duplicates Z: 24 18.069 1.780 0.484 0.685 0.913 0.565 CB 1.319 24 residues pruned to eliminate duplicates Z: 20 22.200 1.854 0.551 0.838 1.000 0.737 CB 1.324 20 residues pruned to eliminate duplicates Z: 26 18.950 1.765 0.557 0.641 0.960 0.600 CB 1.258 26 residues pruned to eliminate duplicates Z: 19 18.343 1.771 0.717 0.638 0.944 0.611 CB 1.322 19 residues pruned to eliminate duplicates Z: 24 17.886 1.801 0.489 0.623 0.957 0.609 CB 1.295 24 residues pruned to eliminate duplicates Z: 21 16.325 1.794 0.525 0.554 0.900 0.550 CB 1.407 21 residues pruned to eliminate duplicates Z: 23 17.594 1.789 0.532 0.528 0.955 0.591 CB 1.395 23 residues pruned to eliminate duplicates Z: 11 7.898 1.779 0.526 0.526 0.900 0.700 CB 0.996 11 residues pruned to eliminate duplicates Z: 19 10.106 1.760 0.585 0.577 0.833 0.611 CB 0.951 10 residues pruned to eliminate duplicates Z: 9 11.794 1.894 0.704 0.646 0.875 0.625 CB 1.288 9 residues pruned to eliminate duplicates Z: 28 24.356 1.837 0.642 0.746 0.963 0.704 CB 1.296 29 residues pruned to eliminate duplicates Z: 15 18.713 1.759 0.651 0.936 1.000 1.000 CB 1.199 15 residues pruned to eliminate duplicates Z: 17 19.861 1.724 0.506 0.908 1.000 0.875 CB 1.358 17 residues pruned to eliminate duplicates Z: 13 19.785 1.760 0.803 0.849 1.000 0.917 CB 1.334 13 residues pruned to eliminate duplicates Z: 12 12.715 1.652 0.617 0.634 0.909 0.727 O 1.392 12 residues pruned to eliminate duplicates Z: 8 10.358 1.764 0.621 0.737 1.000 0.857 CB 1.107 8 residues pruned to eliminate duplicates Z: 14 17.206 1.757 0.728 0.698 1.000 0.692 CB 1.311 14 residues pruned to eliminate duplicates Z: 24 18.213 1.754 0.676 0.724 0.913 0.522 CB 1.156 24 residues pruned to eliminate duplicates Z: 13 15.392 1.745 0.691 0.727 0.917 0.667 CB 1.339 13 residues pruned to eliminate duplicates Z: 29 20.632 1.731 0.654 0.658 0.929 0.643 CB 1.266 29 residues pruned to eliminate duplicates Z: 23 14.262 1.721 0.698 0.521 0.909 0.773 CB 1.121 23 residues pruned to eliminate duplicates Z: 16 14.181 1.770 0.649 0.595 0.933 0.600 CB 1.227 16 residues pruned to eliminate duplicates Z: 19 17.372 1.790 0.827 0.526 0.944 0.611 CB 1.292 19 residues pruned to eliminate duplicates Z: 26 16.426 1.793 0.630 0.461 0.920 0.600 CB 1.272 26 residues pruned to eliminate duplicates Z: 19 21.366 1.817 0.943 0.609 1.000 0.611 CB 1.286 19 residues pruned to eliminate duplicates Z: 18 11.882 1.697 0.655 0.474 0.941 0.647 CB 1.120 19 residues pruned to eliminate duplicates Z: 10 9.146 1.558 0.674 0.551 1.000 0.333 CB 1.112 10 residues pruned to eliminate duplicates Z: 22 17.672 1.812 0.762 0.571 0.905 0.667 CB 1.246 22 residues pruned to eliminate duplicates Z: 11 8.892 1.802 0.684 0.381 0.900 0.800 CB 1.169 11 residues pruned to eliminate duplicates Z: 24 16.714 1.795 0.642 0.506 0.913 0.652 CB 1.287 24 residues pruned to eliminate duplicates Z: 24 16.903 1.797 0.727 0.513 0.913 0.739 CB 1.227 23 residues pruned to eliminate duplicates Z: 8 3.561 1.419 0.639 0.560 1.000 0.571 CB 0.546 8 residues pruned to eliminate duplicates Z: 25 16.903 1.782 0.596 0.548 0.917 0.708 CB 1.263 25 residues pruned to eliminate duplicates Z: 24 15.351 1.801 0.587 0.495 0.913 0.565 CB 1.232 24 residues pruned to eliminate duplicates Z: 10 6.227 1.651 0.709 0.365 0.778 0.333 CB 1.094 10 residues pruned to eliminate duplicates Z: 28 11.419 1.657 0.630 0.324 0.815 0.556 CB 1.211 15 residues pruned to eliminate duplicates Z: 7 3.360 1.125 0.979 0.413 1.000 0.500 CB 0.675 7 residues pruned to eliminate duplicates Z: 20 5.870 1.658 0.557 0.264 0.737 0.579 CB 0.927 20 residues pruned to eliminate duplicates Z: 15 7.737 1.726 0.124 0.581 0.929 0.643 CB 1.062 15 residues pruned to eliminate duplicates Z: 13 10.155 1.764 0.233 0.673 1.000 0.667 CB 1.149 13 residues pruned to eliminate duplicates Z: 13 8.706 1.782 0.265 0.649 1.000 0.833 CB 0.971 13 residues pruned to eliminate duplicates Z: 13 12.026 1.772 0.681 0.657 1.000 0.833 CB 1.008 13 residues pruned to eliminate duplicates Z: 28 9.394 1.711 0.391 0.458 0.889 0.519 CB 0.892 28 residues pruned to eliminate duplicates Z: 15 10.904 1.642 0.636 0.680 1.000 0.857 CB 0.919 15 residues pruned to eliminate duplicates Z: 12 11.779 1.784 0.706 0.698 0.909 0.455 CB 1.071 12 residues pruned to eliminate duplicates Z: 30 10.677 1.715 0.492 0.450 0.828 0.586 CB 0.986 35 residues pruned to eliminate duplicates Z: 9 7.767 1.756 0.629 0.865 1.000 0.875 CB 0.703 11 residues pruned to eliminate duplicates Z: 9 8.230 1.761 0.778 0.849 1.000 1.000 CB 0.689 9 residues pruned to eliminate duplicates Z: 10 5.861 1.589 0.896 0.843 0.889 0.778 CB 0.543 10 residues pruned to eliminate duplicates Z: 6 4.837 1.577 0.835 0.244 0.800 0.600 CA 1.255 Z: 15 22.516 1.851 0.812 0.723 1.000 0.786 CA 1.466 18 residues pruned to eliminate duplicates Z: 22 29.406 1.905 0.716 0.785 1.000 0.857 CB 1.528 22 residues pruned to eliminate duplicates Z: 23 25.861 1.823 0.769 0.712 1.000 0.773 CB 1.410 23 residues pruned to eliminate duplicates Z: 22 26.915 1.914 0.729 0.738 0.952 0.619 CB 1.506 22 residues pruned to eliminate duplicates Z: 21 28.954 1.938 0.750 0.766 0.950 0.550 CB 1.587 21 residues pruned to eliminate duplicates Z: 21 26.924 1.906 0.723 0.745 0.950 0.550 CB 1.549 21 residues pruned to eliminate duplicates Z: 33 18.731 1.848 0.521 0.553 0.844 0.531 CB 1.325 33 residues pruned to eliminate duplicates Z: 21 28.824 1.911 0.745 0.783 0.950 0.600 CB 1.585 21 residues pruned to eliminate duplicates Z: 21 32.865 1.940 0.846 0.783 1.000 0.800 CB 1.599 21 residues pruned to eliminate duplicates Z: 23 28.467 1.928 0.786 0.723 0.909 0.455 CA 1.585 23 residues pruned to eliminate duplicates Z: 23 25.760 1.822 0.833 0.699 0.909 0.636 CB 1.508 23 residues pruned to eliminate duplicates Z: 21 28.662 1.947 0.938 0.763 0.900 0.500 CB 1.494 21 residues pruned to eliminate duplicates Z: 23 26.019 1.936 0.969 0.651 0.818 0.545 CB 1.546 23 residues pruned to eliminate duplicates Z: 24 26.785 1.867 0.915 0.664 0.957 0.522 CB 1.403 24 residues pruned to eliminate duplicates Z: 30 21.953 1.787 0.746 0.603 0.897 0.414 N 1.321 30 residues pruned to eliminate duplicates Z: 19 29.907 1.926 1.075 0.751 0.944 0.278 CB 1.494 19 residues pruned to eliminate duplicates Z: 24 23.567 1.840 0.890 0.619 0.913 0.435 CB 1.382 24 residues pruned to eliminate duplicates Z: 20 26.973 1.930 1.063 0.696 0.895 0.579 CB 1.452 20 residues pruned to eliminate duplicates Z: 23 23.432 1.895 0.779 0.690 0.955 0.500 CB 1.304 23 residues pruned to eliminate duplicates Z: 30 22.473 1.825 0.779 0.595 0.862 0.517 CB 1.362 30 residues pruned to eliminate duplicates Z: 10 5.609 1.662 0.226 0.374 0.889 0.444 CB 1.181 10 residues pruned to eliminate duplicates Z: 18 6.700 1.610 0.245 0.390 0.824 0.471 CB 1.107 18 residues pruned to eliminate duplicates Z: 9 3.727 1.688 0.289 0.340 0.625 0.250 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 7.008 1.599 0.310 0.497 1.000 0.375 CB 1.187 9 residues pruned to eliminate duplicates Z: 14 6.732 1.688 0.498 0.338 0.846 0.462 CB 1.041 14 residues pruned to eliminate duplicates Z: 16 7.429 1.715 0.283 0.394 0.867 0.467 CB 1.125 16 residues pruned to eliminate duplicates Z: 35 22.955 1.885 0.629 0.572 0.853 0.529 CB 1.402 35 residues pruned to eliminate duplicates Z: 17 6.850 1.674 0.367 0.336 0.812 0.375 CB 1.101 17 residues pruned to eliminate duplicates Z: 39 22.153 1.811 0.713 0.498 0.842 0.500 CB 1.379 39 residues pruned to eliminate duplicates Z: 31 11.644 1.742 0.527 0.363 0.800 0.467 CB 1.158 31 residues pruned to eliminate duplicates Z: 17 8.801 1.782 0.487 0.377 0.812 0.438 CB 1.165 17 residues pruned to eliminate duplicates Z: 35 18.868 1.845 0.801 0.537 0.735 0.441 CB 1.277 35 residues pruned to eliminate duplicates Z: 22 8.132 1.649 0.502 0.303 0.857 0.333 CB 1.041 20 residues pruned to eliminate duplicates Z: 6 2.375 1.231 1.277 0.420 0.800 0.400 N 0.515 Z: 7 7.912 1.456 1.021 0.556 0.833 0.667 CA 1.248 Z: 9 6.653 1.442 0.730 0.635 0.750 0.500 N 1.108 13 residues pruned to eliminate duplicates Z: 6 5.722 1.345 1.011 0.811 1.000 0.600 N 0.721 6 residues pruned to eliminate duplicates Z: 9 9.367 1.741 0.966 0.527 0.750 0.500 CB 1.257 9 residues pruned to eliminate duplicates Z: 25 12.551 1.694 0.576 0.467 0.875 0.417 CB 1.134 39 residues pruned to eliminate duplicates Z: 15 9.211 1.586 0.842 0.502 0.857 0.500 CB 0.982 Z: 8 7.488 1.352 1.059 0.782 0.857 0.571 N 0.925 8 residues pruned to eliminate duplicates Z: 7 4.542 1.565 0.173 0.533 1.000 0.667 CB 0.978 7 residues pruned to eliminate duplicates Z: 14 5.199 1.764 0.292 0.249 0.769 0.385 CB 1.099 14 residues pruned to eliminate duplicates Z: 9 3.680 1.368 0.316 0.305 0.875 0.125 N 1.026 9 residues pruned to eliminate duplicates Z: 12 7.102 1.919 0.422 0.292 0.818 0.364 CB 1.210 12 residues pruned to eliminate duplicates Z: 13 7.994 1.924 0.322 0.276 0.917 0.500 CB 1.276 13 residues pruned to eliminate duplicates Z: 13 6.676 1.898 0.510 0.184 0.917 0.417 CB 1.072 13 residues pruned to eliminate duplicates Z: 27 8.682 1.667 0.506 0.247 0.846 0.346 CB 1.072 16 residues pruned to eliminate duplicates Z: 11 7.756 1.603 0.284 0.754 0.900 0.700 CB 1.056 11 residues pruned to eliminate duplicates Z: 8 8.356 1.633 0.471 0.713 1.000 0.714 CB 1.085 8 residues pruned to eliminate duplicates Z: 8 8.504 1.667 0.560 0.461 1.000 0.714 N 1.286 8 residues pruned to eliminate duplicates Z: 25 9.162 1.730 0.469 0.326 0.875 0.625 CB 1.018 25 residues pruned to eliminate duplicates Z: 20 7.548 1.723 0.370 0.334 0.842 0.421 CB 1.045 20 residues pruned to eliminate duplicates Z: 27 11.010 1.740 0.342 0.401 0.885 0.654 CB 1.159 27 residues pruned to eliminate duplicates Z: 23 9.061 1.752 0.243 0.418 1.000 0.682 CB 0.967 23 residues pruned to eliminate duplicates Z: 20 10.076 1.733 0.591 0.444 0.842 0.474 CB 1.055 20 residues pruned to eliminate duplicates Z: 25 9.465 1.687 0.459 0.403 0.875 0.458 CB 0.993 25 residues pruned to eliminate duplicates Z: 9 3.308 1.487 0.203 0.325 0.875 0.500 CB 0.906 Z: 11 9.917 1.314 0.674 0.800 1.000 0.500 C 1.096 8 residues pruned to eliminate duplicates Z: 7 7.293 1.479 0.413 0.690 1.000 0.333 C 1.197 7 residues pruned to eliminate duplicates Z: 8 3.019 1.720 0.356 0.248 0.571 0.000 CB 1.144 Z: 6 6.526 1.449 0.787 0.604 1.000 0.200 CB 1.021 Z: 16 17.904 1.922 0.626 0.706 0.933 0.867 CB 1.313 16 residues pruned to eliminate duplicates Z: 12 15.886 2.015 0.310 0.725 1.000 0.818 CB 1.481 12 residues pruned to eliminate duplicates Z: 14 19.572 1.999 0.590 0.660 1.000 0.846 CB 1.472 14 residues pruned to eliminate duplicates Z: 15 19.538 2.029 0.580 0.693 0.929 0.857 CB 1.470 15 residues pruned to eliminate duplicates Z: 19 13.991 1.921 0.607 0.492 0.833 0.500 CB 1.292 27 residues pruned to eliminate duplicates Z: 20 23.323 1.876 0.733 0.794 1.000 0.947 CB 1.272 20 residues pruned to eliminate duplicates Z: 17 16.577 1.975 0.351 0.671 0.938 0.750 CB 1.414 17 residues pruned to eliminate duplicates Z: 20 24.695 1.787 0.668 0.880 1.000 0.842 CB 1.378 20 residues pruned to eliminate duplicates Z: 24 24.864 1.806 0.822 0.764 0.957 0.783 CB 1.303 24 residues pruned to eliminate duplicates Z: 21 30.033 1.916 0.919 0.823 1.000 0.850 CB 1.380 24 residues pruned to eliminate duplicates Z: 20 25.400 1.736 0.939 0.871 1.000 0.789 CB 1.263 19 residues pruned to eliminate duplicates Z: 21 25.056 1.745 1.066 0.831 0.950 0.800 CB 1.228 21 residues pruned to eliminate duplicates Z: 18 28.560 1.876 1.043 0.818 0.941 0.882 N 1.457 18 residues pruned to eliminate duplicates Z: 30 23.319 1.808 0.696 0.687 0.931 0.724 CB 1.277 30 residues pruned to eliminate duplicates Z: 25 25.336 1.850 0.891 0.772 0.917 0.750 CB 1.268 25 residues pruned to eliminate duplicates Z: 23 27.027 1.853 0.879 0.781 1.000 0.818 CB 1.291 23 residues pruned to eliminate duplicates Z: 23 19.049 1.842 0.555 0.620 0.955 0.773 CB 1.327 23 residues pruned to eliminate duplicates Z: 26 29.928 1.853 0.995 0.734 1.000 0.800 CB 1.312 26 residues pruned to eliminate duplicates Z: 20 23.363 1.833 1.031 0.877 0.895 0.684 CB 1.169 20 residues pruned to eliminate duplicates Z: 6 2.695 1.586 0.548 0.205 0.800 0.400 CB 0.871 Z: 22 29.222 1.791 1.037 0.811 1.000 0.619 CB 1.333 28 residues pruned to eliminate duplicates Z: 29 12.639 1.685 0.498 0.619 0.821 0.500 CB 1.029 29 residues pruned to eliminate duplicates Z: 22 9.468 1.661 0.281 0.720 0.857 0.619 CB 0.929 22 residues pruned to eliminate duplicates Z: 11 6.972 1.736 0.147 0.565 1.000 0.600 CB 1.039 11 residues pruned to eliminate duplicates Z: 19 10.723 1.636 0.329 0.775 0.944 0.722 CB 0.965 19 residues pruned to eliminate duplicates Z: 18 13.156 1.682 0.455 0.794 0.941 0.588 CB 1.071 17 residues pruned to eliminate duplicates Z: 16 9.935 1.570 0.344 0.840 0.867 0.667 CB 1.047 16 residues pruned to eliminate duplicates Z: 17 10.607 1.686 0.505 0.715 1.000 0.625 CB 0.860 17 residues pruned to eliminate duplicates Z: 13 10.356 1.715 0.618 0.650 0.917 0.583 CB 1.022 13 residues pruned to eliminate duplicates Z: 17 9.038 1.620 0.577 0.620 0.875 0.625 CB 0.902 16 residues pruned to eliminate duplicates Z: 20 12.105 1.544 0.444 0.815 0.947 0.632 CB 1.000 20 residues pruned to eliminate duplicates Z: 17 9.896 1.682 0.393 0.732 1.000 0.750 CB 0.857 17 residues pruned to eliminate duplicates Z: 17 10.360 1.557 0.279 0.779 0.938 0.750 CB 1.085 17 residues pruned to eliminate duplicates Z: 18 9.476 1.659 0.322 0.544 0.941 0.706 CB 1.066 18 residues pruned to eliminate duplicates Z: 18 9.856 1.545 0.551 0.803 0.882 0.529 CB 0.867 18 residues pruned to eliminate duplicates Z: 7 2.597 1.523 -0.061 0.793 1.000 0.667 CB 0.573 7 residues pruned to eliminate duplicates Z: 6 3.972 1.585 0.648 0.658 0.600 0.400 CB 0.979 6 residues pruned to eliminate duplicates Z: 14 9.417 1.657 0.470 0.540 0.769 0.385 CB 1.340 14 residues pruned to eliminate duplicates Z: 14 10.055 1.703 0.511 0.478 0.846 0.308 CB 1.311 14 residues pruned to eliminate duplicates Z: 26 11.862 1.684 0.502 0.559 0.760 0.440 CB 1.165 26 residues pruned to eliminate duplicates Z: 25 12.111 1.676 0.428 0.523 0.792 0.458 CB 1.275 25 residues pruned to eliminate duplicates Z: 7 5.609 1.799 0.508 0.458 0.667 0.667 CB 1.322 7 residues pruned to eliminate duplicates Z: 7 8.866 1.801 0.474 0.618 0.833 0.833 CA 1.464 7 residues pruned to eliminate duplicates Z: 7 7.618 1.805 0.451 0.633 0.833 0.833 CB 1.258 7 residues pruned to eliminate duplicates Z: 18 10.304 1.610 0.694 0.577 0.765 0.412 CB 1.112 18 residues pruned to eliminate duplicates Z: 11 10.084 1.656 0.761 0.590 0.800 0.500 CB 1.253 11 residues pruned to eliminate duplicates Z: 20 9.116 1.584 0.777 0.519 0.737 0.474 CB 0.990 20 residues pruned to eliminate duplicates 242 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 7 D: 15 E: 30 F: 30 G: 44 H: 30 I: 8 J: 7 K: 24 L: 28 CC for partial structure against native data = 31.53 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.416, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1290 peaks > 0.5 sigma used to seed fragment search Space for about 465 unique residues taking solvent into account 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 29.135 1.952 0.676 0.903 1.000 0.647 CB 1.540 B: 18 29.789 1.960 0.838 0.905 1.000 0.588 CB 1.428 18 residues pruned to eliminate duplicates C: 18 26.802 1.934 0.673 0.898 1.000 0.765 CB 1.437 18 residues pruned to eliminate duplicates D: 19 36.244 1.944 0.917 0.921 1.000 0.833 CB 1.614 18 residues pruned to eliminate duplicates E: 19 33.946 1.921 0.853 0.913 1.000 0.611 CB 1.591 19 residues pruned to eliminate duplicates F: 18 32.569 1.977 0.797 0.909 1.000 0.647 CB 1.578 18 residues pruned to eliminate duplicates G: 18 29.243 1.950 0.602 0.906 1.000 0.824 CA 1.615 18 residues pruned to eliminate duplicates H: 14 11.392 1.857 0.680 0.346 0.923 0.231 CB 1.296 I: 13 17.555 1.816 0.772 0.878 0.833 0.667 CB 1.371 J: 13 16.652 1.763 0.827 0.811 0.917 0.667 CB 1.242 11 residues pruned to eliminate duplicates K: 15 16.510 1.865 0.675 0.531 0.929 0.643 CB 1.475 L: 17 18.663 1.692 0.662 0.826 1.000 0.750 CB 1.251 15 residues pruned to eliminate duplicates M: 20 21.688 1.819 0.809 0.846 0.947 0.684 CB 1.186 20 residues pruned to eliminate duplicates N: 23 20.109 1.840 0.361 0.833 0.955 0.818 CB 1.345 23 residues pruned to eliminate duplicates O: 19 8.015 1.712 0.319 0.307 0.778 0.611 CB 1.333 P: 10 13.926 1.688 1.021 0.892 1.000 0.667 CB 0.977 Q: 18 28.984 1.919 0.717 0.920 1.000 0.588 CB 1.503 18 residues pruned to eliminate duplicates R: 13 15.207 1.700 0.466 0.867 0.917 0.833 N 1.406 5 residues pruned to eliminate duplicates S: 19 35.619 1.923 0.890 0.925 1.000 0.722 CB 1.621 19 residues pruned to eliminate duplicates T: 10 9.456 1.706 0.580 0.788 0.778 0.667 CB 1.167 10 residues pruned to eliminate duplicates U: 21 25.987 1.856 0.551 0.809 1.000 0.750 CA 1.541 21 residues pruned to eliminate duplicates V: 12 18.129 1.831 0.782 0.863 1.000 0.818 CB 1.229 11 residues pruned to eliminate duplicates W: 21 14.418 1.787 0.621 0.467 0.900 0.550 CB 1.278 22 residues pruned to eliminate duplicates X: 18 26.080 1.787 0.823 0.861 1.000 0.882 CB 1.426 18 residues pruned to eliminate duplicates Y: 12 11.074 1.756 0.566 0.628 0.909 0.545 CB 1.184 Z: 9 8.141 1.673 0.410 0.523 0.875 0.500 N 1.363 Z: 12 14.758 1.626 0.473 0.857 1.000 0.636 N 1.369 10 residues pruned to eliminate duplicates Z: 8 8.895 1.857 0.379 0.812 1.000 0.571 CB 1.000 8 residues pruned to eliminate duplicates Z: 10 6.585 1.783 0.153 0.462 0.889 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 6 3.007 1.676 0.091 0.323 0.600 0.400 C 1.489 Z: 6 2.420 1.659 0.156 0.291 0.600 0.400 CB 1.189 Z: 9 8.632 1.703 0.367 0.834 0.875 0.875 CB 1.123 Z: 9 3.355 1.647 0.119 0.302 0.875 0.750 CB 0.917 Z: 8 5.611 1.866 0.269 0.841 0.714 0.571 CB 0.936 Z: 6 5.244 1.672 0.373 0.589 0.800 0.600 CB 1.173 Z: 8 12.364 1.685 0.621 0.778 1.000 0.857 CB 1.338 8 residues pruned to eliminate duplicates Z: 10 8.054 1.763 0.484 0.402 0.778 0.444 CB 1.462 8 residues pruned to eliminate duplicates Z: 13 9.012 1.811 0.600 0.440 0.833 0.583 CB 1.147 13 residues pruned to eliminate duplicates Z: 7 8.731 1.601 1.033 0.567 0.833 0.667 O 1.231 Z: 12 15.639 1.841 1.032 0.836 0.909 0.818 CB 1.037 12 residues pruned to eliminate duplicates Z: 19 27.805 1.906 0.555 0.902 1.000 0.667 CB 1.578 19 residues pruned to eliminate duplicates Z: 6 8.196 1.682 0.235 0.842 1.000 1.000 CB 1.315 Z: 10 12.294 1.610 0.526 0.888 1.000 0.889 CB 1.202 Z: 18 22.502 1.943 0.257 0.911 1.000 0.941 CB 1.584 18 residues pruned to eliminate duplicates Z: 14 11.407 1.628 0.639 0.788 0.923 0.692 CB 0.998 14 residues pruned to eliminate duplicates Z: 13 9.658 1.700 0.321 0.693 0.917 0.500 CB 1.135 11 residues pruned to eliminate duplicates Z: 9 5.911 1.766 0.358 0.838 1.000 0.625 CB 0.651 8 residues pruned to eliminate duplicates Z: 12 14.332 1.701 0.476 0.864 0.909 0.727 N 1.389 12 residues pruned to eliminate duplicates Z: 23 16.134 1.807 0.562 0.600 0.909 0.773 CB 1.219 24 residues pruned to eliminate duplicates Z: 9 13.435 1.702 0.619 0.900 1.000 0.750 CB 1.231 9 residues pruned to eliminate duplicates Z: 6 4.531 1.642 0.416 0.849 1.000 0.800 CB 0.646 Z: 21 27.293 1.776 0.933 0.867 1.000 0.850 CB 1.301 18 residues pruned to eliminate duplicates Z: 7 8.507 1.646 0.476 0.793 1.000 0.833 CB 1.106 5 residues pruned to eliminate duplicates Z: 17 14.668 1.713 0.743 0.822 0.938 0.562 CB 0.991 18 residues pruned to eliminate duplicates Z: 12 4.901 1.452 0.485 0.757 0.818 0.636 CB 0.666 Z: 12 7.463 1.664 0.464 0.481 0.909 0.636 CB 1.036 16 residues pruned to eliminate duplicates Z: 12 3.813 1.341 0.024 0.514 0.727 0.364 O 1.135 12 residues pruned to eliminate duplicates Z: 7 3.302 1.741 -0.005 0.448 1.000 0.833 N 0.821 Z: 6 7.659 1.475 0.730 0.823 1.000 0.600 CB 1.015 6 residues pruned to eliminate duplicates Z: 7 3.264 1.568 0.556 0.364 0.500 0.500 O 1.263 3 residues pruned to eliminate duplicates Z: 7 2.802 1.546 0.034 0.302 0.833 0.500 CB 1.070 Z: 7 4.586 1.518 0.566 0.377 0.667 0.667 N 1.348 Z: 11 11.749 1.808 0.887 0.579 0.800 0.600 CB 1.262 7 residues pruned to eliminate duplicates Z: 13 11.450 1.683 0.466 0.881 0.917 0.667 CB 1.059 13 residues pruned to eliminate duplicates Z: 12 9.224 1.574 0.347 0.770 0.909 0.727 CB 1.137 11 residues pruned to eliminate duplicates Z: 12 13.725 1.674 0.376 0.879 1.000 0.727 N 1.302 12 residues pruned to eliminate duplicates Z: 6 2.145 1.649 0.270 0.472 0.600 0.400 CB 0.785 Z: 19 20.590 1.752 0.785 0.877 0.944 0.722 CB 1.193 19 residues pruned to eliminate duplicates Z: 12 17.185 1.759 0.857 0.825 1.000 0.727 N 1.197 12 residues pruned to eliminate duplicates Z: 11 5.471 1.521 0.200 0.569 0.700 0.300 CB 1.267 Z: 11 18.443 1.784 0.968 0.872 1.000 0.900 CB 1.211 11 residues pruned to eliminate duplicates 6 1.974 1.315 -0.132 0.492 0.800 0.600 CB 0.975 ? Z: 8 9.948 1.767 0.448 0.554 1.000 0.857 N 1.394 8 residues pruned to eliminate duplicates Z: 6 8.223 1.555 0.790 0.792 0.800 0.800 CB 1.277 6 residues pruned to eliminate duplicates Z: 9 13.252 1.715 0.567 0.846 1.000 0.875 CB 1.296 9 residues pruned to eliminate duplicates Z: 10 9.534 1.748 0.440 0.880 1.000 0.778 CB 0.915 10 residues pruned to eliminate duplicates Z: 9 10.356 1.524 0.475 0.859 1.000 0.875 CB 1.199 9 residues pruned to eliminate duplicates Z: 18 29.460 1.792 0.952 0.873 1.000 0.824 CB 1.488 19 residues pruned to eliminate duplicates Z: 7 2.569 1.423 0.523 0.435 0.667 0.333 N 0.776 Z: 14 6.990 1.519 0.303 0.816 0.923 0.615 CB 0.807 9 residues pruned to eliminate duplicates Z: 6 2.860 1.544 0.289 0.307 0.600 0.400 CA 1.327 Z: 19 22.532 1.701 0.858 0.868 1.000 0.722 CB 1.229 19 residues pruned to eliminate duplicates Z: 9 2.891 1.611 0.110 0.308 0.875 0.750 CB 0.808 Z: 15 8.463 1.477 0.350 0.845 0.929 0.714 CB 0.909 14 residues pruned to eliminate duplicates Z: 14 12.185 1.731 0.719 0.576 0.923 0.692 CB 1.144 14 residues pruned to eliminate duplicates Z: 6 3.002 1.565 0.710 0.281 0.800 0.400 CB 0.802 Z: 8 10.390 1.732 0.481 0.700 0.857 0.714 CB 1.490 8 residues pruned to eliminate duplicates Z: 14 5.374 1.443 0.267 0.385 0.846 0.615 CB 1.088 6 residues pruned to eliminate duplicates 6 1.513 1.440 0.089 0.293 0.600 0.600 CB 0.906 ? Z: 17 7.066 1.790 0.290 0.257 0.938 0.438 CB 1.078 13 residues pruned to eliminate duplicates Z: 11 5.483 1.827 0.337 0.378 0.800 0.500 CB 1.011 17 residues pruned to eliminate duplicates Z: 9 13.297 1.940 0.654 0.469 1.000 0.625 CB 1.512 9 residues pruned to eliminate duplicates Z: 12 9.678 1.669 0.378 0.712 1.000 0.727 CB 1.047 12 residues pruned to eliminate duplicates Z: 10 2.790 1.505 0.400 0.289 0.444 0.333 CB 1.259 10 residues pruned to eliminate duplicates Z: 14 15.730 1.719 0.524 0.848 0.923 0.692 N 1.338 14 residues pruned to eliminate duplicates Z: 10 10.168 1.645 0.673 0.731 0.778 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 8 2.399 1.589 0.067 0.460 0.714 0.429 CB 0.781 Z: 9 2.697 1.614 0.332 0.402 0.625 0.500 CB 0.787 8 residues pruned to eliminate duplicates Z: 11 3.254 1.478 0.394 0.391 0.700 0.300 CB 0.800 Z: 16 7.101 1.860 0.327 0.337 0.800 0.467 CB 1.109 16 residues pruned to eliminate duplicates Z: 7 6.422 1.576 0.634 0.534 0.833 0.667 CB 1.182 Z: 10 2.621 1.397 0.310 0.244 0.667 0.111 CB 0.962 Z: 18 25.834 1.782 0.931 0.828 1.000 0.824 CB 1.371 18 residues pruned to eliminate duplicates Z: 6 3.248 1.467 0.162 0.448 0.800 0.400 C 1.124 Z: 14 8.419 1.729 0.768 0.558 0.769 0.615 CB 0.938 14 residues pruned to eliminate duplicates Z: 11 8.032 1.578 0.486 0.479 0.900 0.600 CB 1.229 14 residues pruned to eliminate duplicates Z: 6 3.493 1.564 0.199 0.435 0.800 0.600 N 1.114 Z: 12 10.031 1.904 0.480 0.302 1.000 0.273 CB 1.338 12 residues pruned to eliminate duplicates Z: 8 3.907 1.331 0.469 0.267 0.857 0.571 CA 1.148 Z: 6 9.933 1.760 0.482 0.824 1.000 0.600 CB 1.286 6 residues pruned to eliminate duplicates Z: 6 2.063 1.178 0.403 0.432 0.800 0.800 N 0.748 Z: 15 11.194 1.813 0.516 0.355 0.929 0.500 CB 1.371 15 residues pruned to eliminate duplicates Z: 10 11.763 1.717 0.659 0.721 0.889 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 11 10.327 1.797 0.601 0.650 0.700 0.500 CA 1.411 11 residues pruned to eliminate duplicates Z: 7 3.013 1.776 0.339 0.806 0.667 0.667 CB 0.594 Z: 6 6.197 1.557 0.599 0.769 1.000 1.000 CA 0.877 Z: 6 2.939 1.386 0.545 0.298 0.800 0.600 CB 0.962 Z: 7 6.347 1.714 0.342 0.540 1.000 0.667 CB 1.083 5 residues pruned to eliminate duplicates Z: 10 3.324 1.443 0.378 0.248 0.778 0.222 N 0.958 Z: 11 12.544 1.666 0.441 0.846 0.900 0.800 CB 1.364 11 residues pruned to eliminate duplicates Z: 8 2.476 1.374 0.621 0.338 0.571 0.571 CB 0.877 6 1.111 1.685 -0.143 0.675 0.800 0.400 CB 0.366 ? Z: 13 13.456 1.736 0.386 0.672 1.000 0.583 CB 1.377 13 residues pruned to eliminate duplicates Z: 10 3.733 1.595 0.394 0.390 0.667 0.667 N 0.943 10 residues pruned to eliminate duplicates 6 1.666 1.258 0.340 0.371 0.600 0.600 CB 0.846 ? Z: 7 2.817 1.271 0.534 0.313 0.667 0.500 C 1.089 Z: 8 3.720 1.574 0.275 0.718 1.000 0.857 CB 0.575 7 residues pruned to eliminate duplicates Z: 13 3.798 1.666 0.139 0.360 0.667 0.583 CB 1.008 Z: 9 10.785 1.812 0.637 0.626 1.000 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 26 8.131 1.657 0.535 0.446 0.720 0.480 CB 0.939 34 residues pruned to eliminate duplicates Z: 13 6.666 1.586 0.558 0.495 0.917 0.500 N 0.854 Z: 10 4.390 1.700 0.211 0.281 0.778 0.444 N 1.170 10 residues pruned to eliminate duplicates Z: 6 4.116 1.495 0.107 0.460 1.000 0.400 N 1.158 Z: 10 11.790 1.723 0.891 0.885 1.000 0.889 CB 0.871 10 residues pruned to eliminate duplicates Z: 17 6.648 1.726 0.425 0.372 0.750 0.375 CB 1.032 20 residues pruned to eliminate duplicates Z: 11 12.485 1.719 0.558 0.848 0.900 0.800 CB 1.215 11 residues pruned to eliminate duplicates Z: 6 2.725 1.505 0.609 0.280 0.600 0.400 CB 1.076 Z: 7 3.596 1.513 0.191 0.316 0.833 0.500 CA 1.198 6 residues pruned to eliminate duplicates 6 1.740 1.287 0.555 0.464 0.600 0.600 CB 0.672 ? Z: 15 23.434 1.842 0.932 0.777 1.000 0.643 CB 1.379 15 residues pruned to eliminate duplicates Z: 7 2.865 1.454 0.092 0.381 1.000 0.667 CB 0.836 7 residues pruned to eliminate duplicates Z: 10 2.712 1.429 0.412 0.205 0.889 0.333 CB 0.715 7 0.816 1.425 0.170 0.184 0.500 0.333 N 0.584 ? Z: 6 3.728 1.332 0.344 0.456 0.800 0.400 CA 1.217 Z: 12 14.030 1.883 0.506 0.501 1.000 0.636 CB 1.489 12 residues pruned to eliminate duplicates Z: 7 8.268 1.908 0.490 0.857 0.833 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 6 8.106 1.483 0.583 0.813 1.000 1.000 N 1.176 Z: 6 7.456 1.635 0.803 0.553 0.800 0.800 CB 1.343 6 residues pruned to eliminate duplicates Z: 8 2.549 1.448 0.160 0.339 0.714 0.286 CB 0.957 Using tripeptides from previous cycle as seeds Z: 8 4.031 1.753 0.204 0.212 0.714 0.714 CB 1.418 Z: 8 4.368 1.421 0.505 0.574 0.857 0.571 N 0.838 7 residues pruned to eliminate duplicates 6 1.971 1.369 0.256 0.509 1.000 0.600 N 0.508 ? Z: 7 6.100 1.435 0.696 0.575 0.833 0.667 N 1.143 Z: 7 5.136 1.421 0.229 0.605 1.000 0.667 CA 1.087 7 residues pruned to eliminate duplicates Z: 6 2.241 1.418 0.082 0.483 0.800 0.800 CB 0.831 6 residues pruned to eliminate duplicates Z: 9 8.447 1.697 0.622 0.793 1.000 0.500 CB 0.839 9 residues pruned to eliminate duplicates Z: 8 10.837 1.906 0.635 0.730 1.000 0.571 CB 1.068 8 residues pruned to eliminate duplicates Z: 12 6.400 1.769 0.690 0.485 0.818 0.636 CB 0.801 12 residues pruned to eliminate duplicates Z: 10 8.519 1.841 0.375 0.583 1.000 0.556 CB 1.035 10 residues pruned to eliminate duplicates Z: 15 5.960 1.714 0.446 0.404 0.714 0.357 CB 0.996 15 residues pruned to eliminate duplicates Z: 14 8.625 1.832 0.405 0.473 0.846 0.615 CB 1.129 14 residues pruned to eliminate duplicates Z: 17 6.670 1.658 0.399 0.455 0.812 0.562 CB 0.927 17 residues pruned to eliminate duplicates Z: 18 6.889 1.764 0.300 0.401 0.882 0.529 CB 0.916 18 residues pruned to eliminate duplicates Z: 14 9.510 1.798 0.399 0.519 0.923 0.692 CB 1.115 14 residues pruned to eliminate duplicates Z: 19 10.809 1.747 0.505 0.582 0.889 0.667 CB 1.008 8 residues pruned to eliminate duplicates Z: 13 13.552 1.617 0.541 0.750 1.000 0.750 O 1.255 13 residues pruned to eliminate duplicates Z: 8 12.313 1.684 0.778 0.691 1.000 0.429 CA 1.304 8 residues pruned to eliminate duplicates Z: 7 12.027 1.812 0.545 0.719 1.000 1.000 CA 1.439 Z: 13 19.120 1.739 0.571 0.913 1.000 0.917 CB 1.431 20 residues pruned to eliminate duplicates Z: 10 8.501 1.750 0.489 0.610 0.778 0.778 CB 1.259 10 residues pruned to eliminate duplicates Z: 14 7.453 1.666 0.322 0.463 0.769 0.462 N 1.267 14 residues pruned to eliminate duplicates Z: 22 17.081 1.819 0.532 0.565 0.952 0.762 CB 1.319 22 residues pruned to eliminate duplicates Z: 22 11.705 1.741 0.477 0.426 0.905 0.667 CB 1.186 22 residues pruned to eliminate duplicates Z: 24 16.309 1.839 0.500 0.547 0.870 0.696 CB 1.355 24 residues pruned to eliminate duplicates Z: 20 13.244 1.809 0.563 0.444 0.842 0.684 CB 1.352 20 residues pruned to eliminate duplicates Z: 20 12.542 1.799 0.457 0.447 0.842 0.632 CB 1.378 20 residues pruned to eliminate duplicates Z: 15 10.434 1.826 0.518 0.361 0.857 0.643 CB 1.363 15 residues pruned to eliminate duplicates Z: 16 10.657 1.814 0.606 0.473 0.800 0.600 CB 1.213 16 residues pruned to eliminate duplicates Z: 21 9.421 1.745 0.606 0.395 0.850 0.600 CB 0.988 21 residues pruned to eliminate duplicates Z: 24 11.391 1.766 0.461 0.493 0.870 0.609 CB 1.067 24 residues pruned to eliminate duplicates Z: 25 11.380 1.751 0.428 0.460 0.792 0.500 CB 1.223 25 residues pruned to eliminate duplicates Z: 19 6.436 1.772 0.312 0.270 0.778 0.389 CB 1.089 19 residues pruned to eliminate duplicates Z: 25 10.015 1.716 0.488 0.411 0.750 0.375 CB 1.172 25 residues pruned to eliminate duplicates Z: 24 17.837 1.827 0.661 0.529 0.913 0.696 CB 1.305 24 residues pruned to eliminate duplicates Z: 7 6.684 1.493 0.704 0.483 1.000 0.500 N 1.091 7 residues pruned to eliminate duplicates Z: 17 9.620 1.775 0.411 0.392 0.812 0.688 CB 1.324 17 residues pruned to eliminate duplicates Z: 26 9.093 1.676 0.478 0.231 0.880 0.280 CB 1.141 26 residues pruned to eliminate duplicates Z: 17 11.413 1.808 0.396 0.427 0.938 0.625 CB 1.300 17 residues pruned to eliminate duplicates Z: 29 13.413 1.729 0.593 0.460 0.821 0.571 CB 1.168 29 residues pruned to eliminate duplicates 6 1.279 1.333 0.126 0.137 0.600 0.200 CB 0.997 ? 6 1.823 1.213 0.496 0.310 0.600 0.400 C 0.924 ? Z: 12 8.562 1.653 0.481 0.457 0.818 0.545 N 1.346 14 residues pruned to eliminate duplicates Z: 6 3.508 1.533 0.489 0.100 1.000 0.200 CB 1.145 Z: 13 12.323 1.680 0.631 0.736 1.000 0.833 CB 1.050 13 residues pruned to eliminate duplicates Z: 15 12.534 1.708 0.742 0.684 0.929 0.643 CB 1.023 15 residues pruned to eliminate duplicates Z: 14 14.141 1.774 0.738 0.725 0.923 0.923 CB 1.125 29 residues pruned to eliminate duplicates Z: 14 9.366 1.562 0.628 0.765 0.923 0.846 CB 0.875 14 residues pruned to eliminate duplicates Z: 19 12.382 1.723 0.623 0.578 0.944 0.667 CB 1.025 12 residues pruned to eliminate duplicates Z: 10 11.153 1.774 0.500 0.913 1.000 1.000 CB 0.989 10 residues pruned to eliminate duplicates Z: 8 8.168 1.617 0.587 0.765 0.857 0.857 CB 1.109 8 residues pruned to eliminate duplicates Z: 21 11.920 1.723 0.663 0.535 0.900 0.450 CB 0.999 21 residues pruned to eliminate duplicates Z: 28 11.101 1.726 0.645 0.463 0.815 0.556 CB 0.959 21 residues pruned to eliminate duplicates Z: 9 8.422 1.654 0.782 0.826 1.000 0.625 CB 0.762 9 residues pruned to eliminate duplicates Z: 33 25.332 1.878 0.599 0.592 0.938 0.625 CB 1.457 37 residues pruned to eliminate duplicates Z: 22 24.248 1.883 0.481 0.814 1.000 0.810 CB 1.444 22 residues pruned to eliminate duplicates Z: 21 21.043 1.895 0.401 0.715 0.950 0.700 CA 1.535 21 residues pruned to eliminate duplicates Z: 18 21.785 1.978 0.373 0.693 1.000 0.706 CB 1.631 18 residues pruned to eliminate duplicates Z: 33 21.023 1.866 0.604 0.564 0.812 0.500 CB 1.437 49 residues pruned to eliminate duplicates Z: 31 27.620 1.879 0.731 0.616 0.933 0.633 CB 1.488 33 residues pruned to eliminate duplicates Z: 19 28.217 1.932 0.528 0.893 1.000 0.889 CB 1.618 19 residues pruned to eliminate duplicates Z: 21 26.623 1.923 0.685 0.809 0.950 0.750 CB 1.478 21 residues pruned to eliminate duplicates Z: 20 29.966 1.922 0.824 0.757 1.000 0.684 N 1.559 20 residues pruned to eliminate duplicates Z: 20 24.688 1.943 0.800 0.718 0.895 0.421 N 1.485 20 residues pruned to eliminate duplicates Z: 22 30.727 1.919 0.895 0.749 0.952 0.524 CB 1.550 22 residues pruned to eliminate duplicates Z: 21 29.134 1.930 0.857 0.787 0.950 0.500 CB 1.487 21 residues pruned to eliminate duplicates Z: 23 28.888 1.915 0.863 0.726 0.955 0.500 CB 1.476 23 residues pruned to eliminate duplicates Z: 22 18.102 1.723 0.795 0.503 0.952 0.524 CB 1.337 22 residues pruned to eliminate duplicates Z: 36 20.689 1.796 0.728 0.577 0.886 0.400 CB 1.181 21 residues pruned to eliminate duplicates Z: 17 27.836 1.936 0.896 0.911 0.938 0.500 CB 1.433 17 residues pruned to eliminate duplicates Z: 21 28.488 1.940 0.936 0.780 0.950 0.550 CB 1.394 21 residues pruned to eliminate duplicates Z: 32 26.795 1.903 0.748 0.616 0.935 0.516 CB 1.386 35 residues pruned to eliminate duplicates Z: 20 26.557 1.893 0.852 0.812 1.000 0.526 CB 1.324 20 residues pruned to eliminate duplicates Z: 15 11.657 1.820 0.475 0.449 0.929 0.571 CB 1.316 13 residues pruned to eliminate duplicates Z: 8 10.276 1.789 0.679 0.553 1.000 0.714 CB 1.228 8 residues pruned to eliminate duplicates Z: 16 9.312 1.717 0.380 0.437 0.933 0.400 CB 1.161 16 residues pruned to eliminate duplicates Z: 18 8.929 1.763 0.547 0.291 0.824 0.529 CB 1.218 18 residues pruned to eliminate duplicates Z: 13 7.743 1.782 0.594 0.377 0.917 0.500 CB 0.979 13 residues pruned to eliminate duplicates Z: 13 8.684 1.788 0.729 0.383 0.917 0.500 CB 1.002 13 residues pruned to eliminate duplicates Z: 12 9.075 1.731 0.788 0.409 0.818 0.545 CB 1.189 12 residues pruned to eliminate duplicates Z: 13 11.473 1.773 0.563 0.532 0.917 0.500 CB 1.263 13 residues pruned to eliminate duplicates Z: 18 11.636 1.725 0.762 0.358 0.882 0.471 CB 1.226 18 residues pruned to eliminate duplicates Z: 14 16.672 1.866 0.864 0.434 1.000 0.538 CB 1.423 14 residues pruned to eliminate duplicates Z: 10 7.452 1.704 0.510 0.278 1.000 0.333 CB 1.241 10 residues pruned to eliminate duplicates Z: 13 8.885 1.921 0.504 0.271 0.917 0.250 CB 1.256 13 residues pruned to eliminate duplicates Z: 12 6.966 1.931 0.189 0.266 0.818 0.455 CB 1.461 12 residues pruned to eliminate duplicates Z: 13 6.673 1.919 0.195 0.313 0.750 0.417 CB 1.378 13 residues pruned to eliminate duplicates Z: 13 8.948 1.936 0.403 0.307 0.833 0.417 CB 1.414 13 residues pruned to eliminate duplicates Z: 12 8.396 1.963 0.507 0.330 0.818 0.455 CB 1.260 12 residues pruned to eliminate duplicates Z: 13 7.862 1.936 0.324 0.260 0.917 0.417 CB 1.271 13 residues pruned to eliminate duplicates Z: 22 8.232 1.720 0.578 0.276 0.762 0.381 CB 1.120 22 residues pruned to eliminate duplicates Z: 21 8.652 1.808 0.347 0.404 0.850 0.500 CB 1.034 21 residues pruned to eliminate duplicates Z: 8 5.800 1.839 0.734 0.198 0.714 0.429 CB 1.379 8 residues pruned to eliminate duplicates Z: 11 4.693 1.726 0.464 0.170 0.800 0.200 CB 1.097 11 residues pruned to eliminate duplicates Z: 19 8.350 1.750 0.551 0.246 0.889 0.389 CB 1.093 19 residues pruned to eliminate duplicates Z: 20 7.904 1.755 0.329 0.388 0.842 0.526 CB 1.040 20 residues pruned to eliminate duplicates Z: 11 5.099 1.599 0.312 0.547 0.900 0.600 CB 0.816 11 residues pruned to eliminate duplicates Z: 10 5.119 1.609 0.371 0.644 1.000 0.556 CB 0.676 10 residues pruned to eliminate duplicates Z: 22 9.667 1.800 0.451 0.326 0.905 0.571 CB 1.081 22 residues pruned to eliminate duplicates Z: 21 9.069 1.779 0.228 0.352 0.950 0.500 CB 1.147 21 residues pruned to eliminate duplicates Z: 8 10.740 1.767 0.654 0.790 1.000 0.714 CB 1.076 8 residues pruned to eliminate duplicates Z: 10 12.778 1.692 0.849 0.743 1.000 0.667 CB 1.096 9 residues pruned to eliminate duplicates Z: 11 8.956 1.537 0.875 0.716 0.800 0.800 CB 1.010 11 residues pruned to eliminate duplicates Z: 11 9.778 1.631 0.891 0.582 0.800 0.700 CB 1.159 11 residues pruned to eliminate duplicates Z: 11 11.648 1.686 0.794 0.652 0.900 0.800 CB 1.175 11 residues pruned to eliminate duplicates Z: 25 13.476 1.800 0.480 0.453 0.875 0.542 CB 1.239 25 residues pruned to eliminate duplicates Z: 11 11.180 1.673 0.581 0.677 0.900 0.800 CB 1.263 11 residues pruned to eliminate duplicates Z: 12 10.834 1.654 0.592 0.735 1.000 0.636 CB 1.004 12 residues pruned to eliminate duplicates Z: 10 2.122 1.386 0.557 0.221 0.667 0.222 CB 0.682 Z: 8 6.756 1.617 0.430 0.796 0.714 0.571 C 1.193 8 residues pruned to eliminate duplicates Z: 7 9.755 1.917 0.352 0.526 1.000 0.500 CB 1.497 7 residues pruned to eliminate duplicates Z: 7 11.721 1.982 0.626 0.490 1.000 0.667 CB 1.499 7 residues pruned to eliminate duplicates Z: 11 8.173 1.365 0.671 0.725 0.900 0.300 N 1.028 8 residues pruned to eliminate duplicates Z: 9 7.332 1.780 0.682 0.386 0.750 0.500 CB 1.303 9 residues pruned to eliminate duplicates Z: 15 18.172 1.994 0.776 0.685 1.000 0.786 CB 1.157 15 residues pruned to eliminate duplicates Z: 13 17.931 1.861 0.602 0.734 1.000 0.750 CB 1.407 13 residues pruned to eliminate duplicates Z: 18 14.122 1.924 0.593 0.605 0.882 0.529 CB 1.147 18 residues pruned to eliminate duplicates Z: 20 16.708 1.867 0.838 0.539 0.842 0.526 CB 1.277 20 residues pruned to eliminate duplicates Z: 14 17.261 2.022 0.793 0.668 0.846 0.692 CB 1.336 14 residues pruned to eliminate duplicates Z: 15 20.521 1.966 0.695 0.721 1.000 0.786 CB 1.348 15 residues pruned to eliminate duplicates Z: 21 25.728 1.881 0.796 0.707 0.950 0.550 CB 1.485 21 residues pruned to eliminate duplicates Z: 17 17.795 1.970 0.830 0.638 0.812 0.625 CB 1.335 17 residues pruned to eliminate duplicates Z: 21 28.729 1.901 0.844 0.796 1.000 0.800 CB 1.414 21 residues pruned to eliminate duplicates Z: 22 23.852 1.897 0.939 0.641 0.952 0.571 CB 1.303 23 residues pruned to eliminate duplicates Z: 20 25.014 1.740 1.019 0.866 0.947 0.842 CB 1.263 20 residues pruned to eliminate duplicates Z: 18 29.831 1.832 1.146 0.926 0.941 0.765 CB 1.371 19 residues pruned to eliminate duplicates Z: 12 18.001 1.649 1.380 0.828 0.909 0.727 N 1.146 12 residues pruned to eliminate duplicates Z: 17 15.289 1.855 0.951 0.454 0.812 0.500 CB 1.363 17 residues pruned to eliminate duplicates Z: 30 21.754 1.748 0.688 0.696 0.931 0.690 CB 1.229 30 residues pruned to eliminate duplicates Z: 28 24.784 1.803 0.758 0.708 0.963 0.704 CB 1.293 28 residues pruned to eliminate duplicates Z: 22 16.089 1.772 0.606 0.625 0.857 0.619 CB 1.280 22 residues pruned to eliminate duplicates Z: 24 24.502 1.837 0.729 0.781 0.957 0.739 CB 1.313 24 residues pruned to eliminate duplicates Z: 23 8.203 1.616 0.397 0.374 0.818 0.545 CB 1.083 17 residues pruned to eliminate duplicates Z: 16 9.377 1.513 0.536 0.702 1.000 0.667 CB 0.867 16 residues pruned to eliminate duplicates Z: 17 8.334 1.608 0.372 0.526 0.875 0.625 CB 1.052 17 residues pruned to eliminate duplicates Z: 18 12.359 1.644 0.517 0.627 0.941 0.647 CB 1.133 18 residues pruned to eliminate duplicates Z: 12 9.110 1.548 0.682 0.582 0.909 0.364 CB 1.073 12 residues pruned to eliminate duplicates Z: 13 5.826 1.581 0.428 0.738 0.750 0.417 CB 0.803 13 residues pruned to eliminate duplicates Z: 17 12.781 1.620 0.622 0.619 1.000 0.438 CB 1.086 17 residues pruned to eliminate duplicates Z: 20 11.286 1.561 0.730 0.600 0.947 0.421 CB 0.921 20 residues pruned to eliminate duplicates Z: 16 10.626 1.636 0.495 0.770 1.000 0.800 CB 0.884 16 residues pruned to eliminate duplicates Z: 17 10.395 1.632 0.488 0.494 1.000 0.812 CB 1.077 17 residues pruned to eliminate duplicates Z: 18 9.714 1.607 0.341 0.523 0.941 0.647 CB 1.136 18 residues pruned to eliminate duplicates Z: 10 6.112 1.527 0.685 0.648 1.000 0.778 CB 0.690 10 residues pruned to eliminate duplicates Z: 17 8.736 1.649 0.532 0.451 0.875 0.438 CB 1.039 17 residues pruned to eliminate duplicates Z: 11 7.281 1.540 0.221 0.776 0.900 0.500 CB 1.066 11 residues pruned to eliminate duplicates Z: 18 7.311 1.574 0.552 0.451 0.765 0.471 CB 0.999 18 residues pruned to eliminate duplicates Z: 17 8.998 1.654 0.377 0.515 0.875 0.625 CB 1.112 17 residues pruned to eliminate duplicates Z: 19 7.865 1.699 0.234 0.482 0.722 0.444 CB 1.248 19 residues pruned to eliminate duplicates Z: 9 8.651 1.792 0.418 0.495 0.875 0.625 CB 1.383 15 residues pruned to eliminate duplicates Z: 8 5.076 1.297 0.616 0.510 0.857 0.429 CA 1.057 8 residues pruned to eliminate duplicates Z: 32 12.352 1.613 0.462 0.371 0.935 0.548 CB 1.155 32 residues pruned to eliminate duplicates Z: 7 12.742 1.857 0.704 0.591 1.000 0.333 CB 1.507 8 residues pruned to eliminate duplicates 225 residues left after pruning, divided into chains as follows: A: 9 B: 31 C: 27 D: 6 E: 27 F: 34 G: 29 H: 23 I: 39 CC for partial structure against native data = 30.64 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.423, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.755 for dens.mod. cycle 6 TimeTaking 37