null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:46:10 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.ins Phases from ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.phi Native data from ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.hkl Listing output to ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.lst Phases output to ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.phs Poly-Ala trace output to ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 15017 Reflections read from file ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.phi 15017 Reflections read from file ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.hkl 15017 Unique data, highest resolution = 1.920 Angstroms Anisotropic scaling: intensities multiplied by 0.000675h^2 -0.000058k^2 -0.000164l^2 +0.000000kl +0.000000hl +0.000000hk 674 Reflections with d > 2.120 and 0 in range 2.120 > d > 1.920 added Density sharpening factor set to 0.87 Fourier grid = 128 x 128 x 27 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.767 = 0.227, Contrast = 0.041, Connect. = 0.551 for dens.mod. cycle 1 = 0.234, Contrast = 0.103, Connect. = 0.543 for dens.mod. cycle 2 = 0.243, Contrast = 0.164, Connect. = 0.598 for dens.mod. cycle 3 = 0.250, Contrast = 0.210, Connect. = 0.632 for dens.mod. cycle 4 = 0.259, Contrast = 0.249, Connect. = 0.657 for dens.mod. cycle 5 = 0.267, Contrast = 0.277, Connect. = 0.671 for dens.mod. cycle 6 = 0.274, Contrast = 0.296, Connect. = 0.677 for dens.mod. cycle 7 = 0.280, Contrast = 0.312, Connect. = 0.684 for dens.mod. cycle 8 = 0.286, Contrast = 0.322, Connect. = 0.685 for dens.mod. cycle 9 = 0.291, Contrast = 0.329, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1765 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.099 1.653 1.136 0.848 1.000 0.429 CB 1.198 B: 14 8.646 1.523 0.528 0.915 0.923 0.692 CA 0.788 C: 18 15.613 1.638 0.887 0.926 0.941 0.706 CB 0.913 D: 6 2.302 1.345 0.565 0.290 0.600 0.400 C 1.032 E: 9 14.167 1.548 0.900 0.842 1.000 0.625 CB 1.269 8 residues pruned to eliminate duplicates F: 6 3.617 1.589 0.543 0.849 1.000 0.800 CB 0.489 G: 9 4.087 1.577 0.211 0.446 0.750 0.500 CB 1.067 H: 8 4.734 1.571 0.142 0.502 1.000 0.571 CB 0.995 I: 18 13.542 1.485 0.774 0.894 0.941 0.353 CA 0.950 14 residues pruned to eliminate duplicates J: 16 13.919 1.634 0.855 0.908 1.000 0.733 CA 0.842 16 residues pruned to eliminate duplicates K: 7 5.484 1.716 0.221 0.547 1.000 0.667 CB 1.020 L: 13 10.085 1.573 0.761 0.835 0.833 0.500 CA 0.944 14 residues pruned to eliminate duplicates M: 14 14.422 1.632 0.935 0.892 1.000 0.692 CB 0.910 13 residues pruned to eliminate duplicates N: 17 12.386 1.634 0.818 0.807 0.938 0.375 CA 0.851 17 residues pruned to eliminate duplicates O: 7 3.316 1.242 0.212 0.497 1.000 0.667 N 0.902 P: 11 4.558 1.472 0.420 0.822 0.900 0.700 CA 0.580 Q: 6 6.613 1.397 0.509 0.813 1.000 0.800 CB 1.069 R: 7 5.418 1.516 0.398 0.728 1.000 0.667 CA 0.850 S: 7 4.529 1.457 0.333 0.588 1.000 0.667 CB 0.875 T: 12 8.938 1.654 0.552 0.901 1.000 0.636 CA 0.749 13 residues pruned to eliminate duplicates U: 11 3.103 1.453 0.337 0.317 0.700 0.600 CB 0.884 V: 7 7.759 1.675 0.809 0.645 1.000 0.833 CB 0.913 W: 7 4.515 1.412 0.255 0.798 0.833 0.667 CB 0.962 7 residues pruned to eliminate duplicates X: 10 10.665 1.567 0.746 0.810 1.000 0.778 CA 0.992 9 residues pruned to eliminate duplicates Y: 13 4.092 1.489 0.717 0.397 0.667 0.500 CB 0.773 6 residues pruned to eliminate duplicates Z: 9 7.050 1.638 0.540 0.572 1.000 0.375 CB 0.921 9 residues pruned to eliminate duplicates Z: 6 2.166 1.097 0.637 0.358 0.800 0.400 N 0.786 Z: 6 2.885 1.393 0.362 0.614 0.800 0.600 CB 0.763 6 residues pruned to eliminate duplicates Z: 16 13.302 1.557 0.955 0.904 1.000 0.667 CB 0.804 16 residues pruned to eliminate duplicates Z: 16 15.893 1.657 0.752 0.902 1.000 0.800 CB 1.008 16 residues pruned to eliminate duplicates Z: 7 3.840 1.244 0.049 0.854 1.000 0.833 CB 0.887 Z: 10 4.023 1.409 0.753 0.680 1.000 0.778 CB 0.460 10 residues pruned to eliminate duplicates Z: 6 2.305 1.471 0.286 0.299 0.600 0.400 CA 1.136 7 1.322 1.215 0.050 0.247 0.667 0.333 CB 0.849 ? Z: 17 15.865 1.658 0.766 0.904 1.000 0.625 CA 0.965 17 residues pruned to eliminate duplicates Z: 18 14.294 1.576 0.687 0.895 1.000 0.765 CA 0.935 18 residues pruned to eliminate duplicates Z: 9 2.876 1.402 0.490 0.360 0.625 0.500 CA 0.906 Z: 7 3.058 1.441 0.467 0.249 0.833 0.500 CB 0.947 6 residues pruned to eliminate duplicates Z: 16 7.944 1.490 0.607 0.828 0.867 0.533 CB 0.744 16 residues pruned to eliminate duplicates Z: 9 8.935 1.686 0.535 0.563 0.875 0.625 CA 1.312 9 residues pruned to eliminate duplicates Z: 8 3.099 1.384 0.283 0.346 0.714 0.571 CB 1.091 6 1.901 1.091 0.063 0.568 1.000 0.400 CA 0.687 ? Z: 11 6.835 1.628 0.422 0.852 1.000 0.600 CB 0.691 13 residues pruned to eliminate duplicates Z: 6 3.241 1.151 0.025 0.757 1.000 0.600 C 0.978 Z: 9 2.560 1.445 0.805 0.262 0.500 0.500 CB 0.910 Z: 10 6.071 1.525 0.417 0.921 1.000 1.000 CB 0.659 Z: 8 2.203 1.425 0.420 0.634 0.714 0.571 CB 0.508 8 residues pruned to eliminate duplicates 6 1.687 1.360 0.292 0.298 0.800 0.600 CB 0.673 ? Z: 17 12.167 1.669 0.539 0.860 1.000 0.812 CA 0.871 17 residues pruned to eliminate duplicates Z: 7 6.780 1.615 0.379 0.558 1.000 0.667 CA 1.174 8 residues pruned to eliminate duplicates Z: 6 9.573 1.492 0.919 0.751 1.000 0.600 CB 1.196 Z: 12 5.732 1.086 0.731 0.669 1.000 0.545 O 0.786 6 1.107 1.027 0.176 0.293 1.000 0.600 N 0.517 ? Z: 11 7.308 1.726 0.241 0.380 1.000 0.600 CA 1.226 6 residues pruned to eliminate duplicates Z: 6 2.105 1.384 -0.375 0.785 1.000 1.000 CB 0.846 5 residues pruned to eliminate duplicates Z: 14 3.368 1.505 0.765 0.285 0.538 0.385 CB 0.832 14 residues pruned to eliminate duplicates Z: 7 3.793 1.376 0.464 0.440 0.833 0.333 CA 0.982 Z: 10 6.202 1.411 0.311 0.908 1.000 1.000 CB 0.794 9 residues pruned to eliminate duplicates Z: 18 8.683 1.446 0.459 0.868 0.941 0.824 CA 0.775 18 residues pruned to eliminate duplicates 6 0.667 1.078 -0.037 0.350 0.800 0.400 CB 0.423 ? Z: 7 3.341 1.217 0.776 0.478 0.667 0.500 C 0.968 Z: 7 2.659 1.242 0.184 0.366 0.833 0.500 N 1.023 Z: 15 15.054 1.579 0.729 0.891 1.000 0.429 CB 1.060 17 residues pruned to eliminate duplicates 7 1.409 1.276 -0.301 0.466 0.833 0.667 CB 0.802 ? Z: 18 6.876 1.552 0.569 0.531 0.824 0.412 CB 0.807 24 residues pruned to eliminate duplicates Z: 6 3.302 1.575 0.532 0.590 1.000 0.600 CB 0.562 6 residues pruned to eliminate duplicates Z: 6 3.053 1.377 0.006 0.742 0.800 0.600 CB 0.992 Z: 11 6.422 1.365 0.951 0.434 0.900 0.500 CB 0.908 8 residues pruned to eliminate duplicates Z: 11 5.495 1.600 0.381 0.563 0.900 0.600 CB 0.822 10 residues pruned to eliminate duplicates Z: 12 9.934 1.658 0.651 0.897 1.000 0.909 CA 0.783 12 residues pruned to eliminate duplicates Z: 18 10.403 1.429 0.646 0.886 0.941 0.588 CA 0.822 17 residues pruned to eliminate duplicates Z: 6 2.604 1.387 0.374 0.675 1.000 0.800 CB 0.520 7 residues pruned to eliminate duplicates Z: 7 3.373 1.410 1.015 0.801 0.833 0.500 CB 0.447 6 residues pruned to eliminate duplicates Z: 10 2.453 1.496 0.114 0.266 0.667 0.444 CB 0.961 9 residues pruned to eliminate duplicates 7 1.305 1.514 -0.049 0.249 0.833 0.667 CB 0.593 ? Z: 8 5.677 1.464 0.773 0.869 0.857 0.571 CA 0.705 6 residues pruned to eliminate duplicates Z: 7 2.412 1.441 0.042 0.521 0.833 0.667 CB 0.771 7 residues pruned to eliminate duplicates Z: 10 2.992 1.357 0.272 0.344 0.667 0.444 N 1.027 Z: 6 3.003 1.351 0.326 0.574 1.000 0.400 CB 0.698 Z: 7 3.669 1.363 0.331 0.502 0.833 0.667 N 0.989 6 residues pruned to eliminate duplicates Z: 7 2.698 1.334 0.207 0.337 1.000 0.833 N 0.817 143 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 7 D: 6 E: 6 F: 31 G: 21 H: 16 I: 6 J: 12 K: 13 L: 9 CC for partial structure against native data = 26.99 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.276, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.318, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.376, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.381, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.387, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.391, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.395, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.399, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.402, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.403, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1481 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 13.243 1.949 0.500 0.395 1.000 0.643 CA 1.353 B: 9 9.169 2.008 0.229 0.412 0.875 0.625 CA 1.646 C: 12 12.483 1.838 0.627 0.914 0.909 0.909 CB 0.979 D: 11 17.762 2.089 0.473 0.842 0.900 0.800 CB 1.511 E: 11 18.828 2.219 0.270 0.923 1.000 0.700 CB 1.484 F: 16 25.284 2.136 0.543 0.900 1.000 0.800 CB 1.415 10 residues pruned to eliminate duplicates G: 14 27.049 2.250 0.512 0.943 1.000 0.769 CA 1.528 15 residues pruned to eliminate duplicates H: 17 32.659 2.180 0.779 0.930 1.000 0.625 CB 1.473 16 residues pruned to eliminate duplicates I: 7 9.073 1.772 0.192 0.787 1.000 0.667 CB 1.363 J: 20 22.192 1.886 0.649 0.801 0.947 0.684 CA 1.328 K: 13 10.980 2.022 0.487 0.431 0.750 0.500 CB 1.510 13 residues pruned to eliminate duplicates L: 16 27.007 1.980 0.845 0.922 0.933 0.733 CA 1.438 19 residues pruned to eliminate duplicates M: 8 9.904 2.060 0.075 0.541 1.000 0.714 CB 1.624 10 residues pruned to eliminate duplicates N: 12 19.453 2.042 0.856 0.815 0.818 0.636 CB 1.439 11 residues pruned to eliminate duplicates O: 13 24.678 1.973 0.748 0.937 1.000 0.833 CB 1.437 P: 16 26.174 2.156 0.580 0.888 0.933 0.533 CB 1.532 16 residues pruned to eliminate duplicates Q: 17 30.287 2.179 0.764 0.905 1.000 0.562 CB 1.403 17 residues pruned to eliminate duplicates R: 18 23.743 2.104 0.403 0.942 1.000 0.882 CB 1.352 18 residues pruned to eliminate duplicates S: 17 11.219 1.720 0.406 0.755 0.938 0.688 CB 0.986 5 residues pruned to eliminate duplicates T: 15 21.739 1.815 1.078 0.832 0.929 0.500 CA 1.245 13 residues pruned to eliminate duplicates U: 17 30.043 1.976 0.897 0.918 1.000 0.812 CA 1.413 19 residues pruned to eliminate duplicates V: 18 31.952 1.948 1.070 0.847 1.000 0.765 CA 1.427 18 residues pruned to eliminate duplicates W: 10 20.776 2.141 0.492 0.871 1.000 0.444 CB 1.581 12 residues pruned to eliminate duplicates X: 7 13.401 1.782 0.560 0.821 1.000 0.667 CB 1.490 7 residues pruned to eliminate duplicates Y: 9 6.292 1.655 0.359 0.443 0.875 0.500 CB 1.199 8 residues pruned to eliminate duplicates Z: 17 35.360 1.988 1.071 0.918 1.000 0.625 CA 1.514 17 residues pruned to eliminate duplicates Z: 13 25.226 2.237 0.518 0.928 1.000 0.667 CB 1.501 13 residues pruned to eliminate duplicates Z: 18 29.742 1.938 0.940 0.894 1.000 0.647 CA 1.376 18 residues pruned to eliminate duplicates Z: 11 14.587 1.994 0.688 0.816 0.900 0.300 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 5.992 1.717 0.206 0.323 0.900 0.600 CB 1.235 11 residues pruned to eliminate duplicates Z: 9 15.069 2.076 0.629 0.676 1.000 0.750 CB 1.340 Z: 13 15.391 1.929 0.383 0.769 0.917 0.667 CB 1.432 11 residues pruned to eliminate duplicates Z: 11 20.374 2.203 0.410 0.924 1.000 0.900 CB 1.456 11 residues pruned to eliminate duplicates Z: 7 9.670 1.800 0.552 0.852 1.000 1.000 CA 1.044 7 residues pruned to eliminate duplicates Z: 17 32.675 1.978 1.017 0.910 1.000 0.688 CA 1.453 17 residues pruned to eliminate duplicates Z: 15 21.161 1.846 0.616 0.921 1.000 0.714 CA 1.333 13 residues pruned to eliminate duplicates Z: 16 21.678 1.993 0.548 0.883 1.000 0.667 CA 1.311 16 residues pruned to eliminate duplicates Z: 6 5.772 1.693 0.209 0.718 0.800 0.400 N 1.295 6 residues pruned to eliminate duplicates Z: 9 8.282 1.725 0.326 0.490 1.000 0.625 CA 1.293 9 residues pruned to eliminate duplicates Z: 21 10.839 1.712 0.384 0.375 0.900 0.650 CB 1.298 15 residues pruned to eliminate duplicates Z: 15 11.298 1.771 0.595 0.852 0.857 0.786 CB 0.922 15 residues pruned to eliminate duplicates Z: 14 17.459 1.883 0.529 0.863 1.000 0.923 CA 1.234 14 residues pruned to eliminate duplicates Z: 6 12.761 1.908 0.460 0.853 1.000 0.600 CB 1.514 6 residues pruned to eliminate duplicates Z: 16 22.015 2.150 0.390 0.930 1.000 0.733 CB 1.330 16 residues pruned to eliminate duplicates Z: 13 11.751 1.762 0.217 0.933 1.000 1.000 CB 1.104 12 residues pruned to eliminate duplicates Z: 13 22.961 1.968 0.769 0.931 1.000 0.500 CB 1.330 15 residues pruned to eliminate duplicates Z: 11 9.026 1.771 0.411 0.486 1.000 0.500 CB 1.159 11 residues pruned to eliminate duplicates Z: 14 16.042 1.878 0.372 0.886 1.000 0.769 CA 1.245 14 residues pruned to eliminate duplicates Z: 7 4.649 1.412 0.335 0.628 0.833 0.667 CA 1.071 7 residues pruned to eliminate duplicates Z: 9 15.307 2.060 0.569 0.872 0.875 0.875 CA 1.395 9 residues pruned to eliminate duplicates Z: 14 17.860 1.945 0.378 0.901 1.000 0.769 CA 1.319 14 residues pruned to eliminate duplicates Z: 15 17.579 1.882 0.406 0.914 1.000 0.929 CA 1.256 15 residues pruned to eliminate duplicates Z: 7 9.109 1.680 0.600 0.837 1.000 0.833 CA 1.035 Z: 12 9.631 1.749 0.127 0.928 1.000 1.000 CB 1.031 12 residues pruned to eliminate duplicates Z: 15 20.024 1.884 0.478 0.909 1.000 0.714 CA 1.364 15 residues pruned to eliminate duplicates Z: 9 14.300 1.976 0.614 0.694 1.000 0.750 CA 1.328 9 residues pruned to eliminate duplicates Z: 6 7.758 1.720 0.409 0.684 1.000 0.800 CA 1.209 6 residues pruned to eliminate duplicates Z: 14 14.690 1.892 0.188 0.910 1.000 0.923 CA 1.286 14 residues pruned to eliminate duplicates Z: 10 14.404 2.042 0.382 0.872 0.889 0.556 CB 1.395 10 residues pruned to eliminate duplicates Z: 10 6.865 1.842 0.488 0.502 0.667 0.444 CB 1.250 Z: 23 15.275 1.807 0.675 0.624 0.909 0.545 CB 1.052 21 residues pruned to eliminate duplicates Z: 12 11.758 1.855 0.616 0.827 0.818 0.273 CB 1.090 12 residues pruned to eliminate duplicates Z: 8 9.982 1.667 0.533 0.825 0.857 0.714 CB 1.300 7 residues pruned to eliminate duplicates Z: 14 19.929 2.128 0.266 0.898 1.000 0.692 CB 1.468 13 residues pruned to eliminate duplicates Z: 10 3.418 1.637 -0.061 0.518 0.778 0.556 CB 0.936 Z: 18 29.157 1.970 1.021 0.871 0.882 0.412 CA 1.468 18 residues pruned to eliminate duplicates Z: 11 13.842 1.790 0.686 0.884 1.000 0.500 CB 1.048 11 residues pruned to eliminate duplicates Z: 14 16.205 2.134 0.139 0.935 1.000 1.000 CA 1.289 14 residues pruned to eliminate duplicates Z: 14 25.071 2.107 0.696 0.887 0.923 0.385 CA 1.520 14 residues pruned to eliminate duplicates Z: 17 12.694 1.815 0.322 0.762 0.938 0.688 CB 1.119 17 residues pruned to eliminate duplicates Z: 11 13.062 1.965 0.296 0.810 0.900 0.400 CB 1.376 11 residues pruned to eliminate duplicates Z: 10 12.219 1.911 0.590 0.596 1.000 0.667 CA 1.223 10 residues pruned to eliminate duplicates Z: 11 11.209 1.653 0.694 0.863 0.900 0.700 CB 1.032 11 residues pruned to eliminate duplicates Z: 7 2.857 1.505 0.527 0.515 0.500 0.500 CB 1.000 Z: 7 9.533 1.788 0.345 0.857 1.000 0.667 CB 1.193 8 residues pruned to eliminate duplicates Z: 20 20.134 1.792 0.699 0.868 1.000 0.895 CA 1.108 20 residues pruned to eliminate duplicates Z: 15 17.735 1.888 0.486 0.915 1.000 0.714 CA 1.194 14 residues pruned to eliminate duplicates Z: 11 21.775 2.227 0.532 0.905 1.000 0.300 CB 1.436 11 residues pruned to eliminate duplicates Z: 17 11.425 1.815 0.416 0.351 1.000 0.438 CB 1.307 17 residues pruned to eliminate duplicates Z: 17 27.977 1.938 0.958 0.922 0.875 0.125 CA 1.481 17 residues pruned to eliminate duplicates Z: 11 7.217 1.737 0.140 0.492 1.000 0.700 CB 1.161 11 residues pruned to eliminate duplicates Z: 6 6.360 1.531 0.912 0.516 0.800 0.400 CB 1.195 Z: 12 15.803 1.816 0.609 0.859 0.818 0.545 CB 1.467 12 residues pruned to eliminate duplicates Z: 11 3.616 1.284 0.357 0.411 0.800 0.500 CB 0.900 Z: 11 13.048 2.028 0.514 0.838 0.900 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 11 14.398 2.018 0.263 0.876 0.900 0.700 CB 1.442 11 residues pruned to eliminate duplicates Z: 9 6.038 1.844 0.383 0.499 0.875 0.625 CA 0.957 6 residues pruned to eliminate duplicates Z: 14 17.689 1.958 0.387 0.899 1.000 0.769 CA 1.292 14 residues pruned to eliminate duplicates Z: 9 7.967 1.696 0.125 0.689 1.000 0.500 C 1.242 9 residues pruned to eliminate duplicates Z: 11 13.293 1.943 0.560 0.581 1.000 0.600 CB 1.284 9 residues pruned to eliminate duplicates Z: 15 14.323 1.800 0.554 0.870 1.000 0.786 CB 0.999 15 residues pruned to eliminate duplicates Z: 11 15.575 1.849 0.721 0.887 1.000 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 18 16.380 1.878 0.648 0.575 0.882 0.706 CA 1.353 14 residues pruned to eliminate duplicates Z: 14 15.818 1.951 0.569 0.881 1.000 0.538 CB 1.038 14 residues pruned to eliminate duplicates Z: 6 3.654 1.664 0.525 0.543 0.800 0.400 CA 0.772 7 residues pruned to eliminate duplicates 6 1.843 1.450 0.065 0.296 0.600 0.400 CA 1.118 ? Z: 8 5.034 1.535 0.295 0.345 0.857 0.429 CA 1.321 8 residues pruned to eliminate duplicates Z: 8 6.634 1.636 0.959 0.469 0.714 0.571 CA 1.130 7 residues pruned to eliminate duplicates Z: 9 10.934 1.884 0.819 0.881 1.000 0.750 CA 0.817 9 residues pruned to eliminate duplicates Z: 6 6.194 1.757 0.919 0.495 0.600 0.600 CA 1.377 Z: 11 13.611 1.764 0.705 0.564 1.000 0.600 CA 1.346 9 residues pruned to eliminate duplicates Z: 12 10.146 1.907 0.567 0.838 0.727 0.455 CB 1.052 12 residues pruned to eliminate duplicates Z: 15 11.323 1.754 0.478 0.849 0.714 0.286 CB 1.211 15 residues pruned to eliminate duplicates Z: 13 15.892 1.981 0.224 0.903 1.000 1.000 CB 1.349 13 residues pruned to eliminate duplicates Z: 8 8.418 1.523 0.660 0.635 1.000 0.857 CA 1.109 Z: 10 13.784 1.906 0.526 0.912 1.000 0.889 CB 1.118 10 residues pruned to eliminate duplicates Z: 14 8.990 1.746 0.476 0.469 0.923 0.615 CB 1.082 10 residues pruned to eliminate duplicates Z: 6 4.031 1.539 0.290 0.614 0.800 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 7 2.984 1.532 -0.074 0.418 0.833 0.667 CB 1.123 Z: 12 15.574 1.807 0.682 0.868 0.909 0.545 CB 1.242 12 residues pruned to eliminate duplicates Z: 13 7.218 1.718 0.096 0.494 0.917 0.583 CB 1.214 10 residues pruned to eliminate duplicates Z: 6 7.054 1.834 0.667 0.654 0.800 0.800 CB 1.118 6 residues pruned to eliminate duplicates Z: 6 8.920 1.900 0.146 0.767 1.000 0.600 CB 1.446 7 residues pruned to eliminate duplicates Z: 11 11.549 1.962 0.342 0.424 1.000 0.600 CA 1.502 11 residues pruned to eliminate duplicates Z: 9 2.467 1.415 0.311 0.275 0.625 0.625 CA 0.970 10 residues pruned to eliminate duplicates Z: 10 21.629 2.136 0.722 0.867 0.889 0.444 CA 1.613 10 residues pruned to eliminate duplicates Z: 7 6.321 1.724 0.389 0.636 0.833 0.667 N 1.138 5 residues pruned to eliminate duplicates Z: 18 14.094 1.955 0.886 0.523 0.824 0.471 CB 1.100 15 residues pruned to eliminate duplicates Z: 16 27.943 2.006 0.848 0.878 0.933 0.467 CA 1.513 16 residues pruned to eliminate duplicates Z: 10 8.189 1.766 0.400 0.453 0.889 0.667 CA 1.304 10 residues pruned to eliminate duplicates Z: 13 15.374 1.935 0.544 0.852 0.833 0.500 CB 1.318 13 residues pruned to eliminate duplicates Z: 6 8.327 1.973 -0.035 0.826 1.000 0.800 CB 1.475 6 residues pruned to eliminate duplicates Z: 12 5.521 1.424 0.770 0.525 0.818 0.636 CB 0.787 8 residues pruned to eliminate duplicates Z: 10 19.909 2.234 0.592 0.907 0.889 0.444 CB 1.491 10 residues pruned to eliminate duplicates Z: 9 6.716 1.529 0.819 0.650 1.000 0.750 CB 0.742 9 residues pruned to eliminate duplicates Z: 7 2.724 1.641 -0.169 0.517 0.833 0.500 CB 0.962 Z: 9 11.628 1.883 0.411 0.622 1.000 0.875 CA 1.379 9 residues pruned to eliminate duplicates Z: 11 7.991 1.562 0.784 0.523 0.900 0.700 CA 0.986 11 residues pruned to eliminate duplicates Z: 15 9.364 1.853 0.433 0.315 0.857 0.643 CB 1.349 23 residues pruned to eliminate duplicates Z: 6 2.325 1.734 0.264 0.462 0.800 0.400 CB 0.617 Z: 11 4.402 1.457 0.547 0.245 0.800 0.600 CA 1.036 9 residues pruned to eliminate duplicates Z: 11 11.728 1.881 0.564 0.896 0.900 0.400 CB 1.003 11 residues pruned to eliminate duplicates Z: 6 2.691 1.352 0.227 0.300 0.800 0.400 O 1.133 Z: 19 27.757 1.980 0.808 0.872 0.944 0.389 CB 1.410 19 residues pruned to eliminate duplicates 6 1.858 1.501 0.425 0.284 0.600 0.600 N 0.826 ? Z: 7 4.840 1.434 0.569 0.756 0.833 0.667 CB 0.839 6 residues pruned to eliminate duplicates Z: 11 2.989 1.239 0.281 0.335 0.800 0.600 CB 0.892 Z: 6 3.816 1.634 0.100 0.491 0.800 0.400 N 1.199 5 residues pruned to eliminate duplicates Z: 15 17.865 1.899 0.717 0.642 0.929 0.571 CA 1.381 15 residues pruned to eliminate duplicates Z: 7 10.934 1.867 0.549 0.784 1.000 0.833 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 6.476 1.461 0.586 0.433 1.000 0.500 C 1.222 Z: 6 8.393 1.838 0.452 0.604 1.000 0.800 CA 1.274 6 residues pruned to eliminate duplicates Z: 24 10.383 1.711 0.625 0.524 0.826 0.348 CB 0.921 24 residues pruned to eliminate duplicates 7 1.654 1.127 0.567 0.518 0.833 0.500 CB 0.451 ? 6 1.214 1.227 0.344 0.289 0.800 0.400 CA 0.521 ? Z: 13 16.820 1.990 0.432 0.905 1.000 0.917 CA 1.213 13 residues pruned to eliminate duplicates Z: 33 10.908 1.665 0.424 0.470 0.812 0.250 CB 1.032 33 residues pruned to eliminate duplicates Z: 9 7.763 1.841 0.328 0.538 0.875 0.625 CB 1.237 9 residues pruned to eliminate duplicates 6 0.922 1.556 0.242 0.100 0.400 0.400 CA 0.888 ? Z: 6 4.857 1.574 0.612 0.510 0.800 0.600 CB 1.059 8 residues pruned to eliminate duplicates Z: 11 3.741 1.552 0.283 0.323 0.800 0.500 CB 0.903 Z: 6 3.349 1.588 -0.133 0.702 1.000 0.600 C 0.904 Z: 9 3.997 1.591 -0.180 0.528 1.000 0.625 CB 1.053 10 residues pruned to eliminate duplicates Z: 8 11.451 1.942 0.428 0.708 1.000 0.714 CB 1.293 8 residues pruned to eliminate duplicates Z: 10 8.665 1.561 0.561 0.640 1.000 0.667 CB 1.039 9 residues pruned to eliminate duplicates Z: 19 27.090 1.903 0.757 0.880 1.000 0.556 CA 1.385 19 residues pruned to eliminate duplicates Z: 6 3.260 1.411 0.604 0.654 0.800 0.600 CB 0.698 Z: 7 4.345 1.535 0.435 0.555 0.667 0.667 CB 1.145 Z: 14 13.184 1.870 0.578 0.881 0.923 0.692 CB 0.972 14 residues pruned to eliminate duplicates Z: 15 14.254 1.910 0.709 0.596 0.857 0.643 CB 1.242 15 residues pruned to eliminate duplicates Z: 13 7.488 1.723 0.386 0.472 0.833 0.500 CA 1.118 13 residues pruned to eliminate duplicates Z: 8 9.200 1.690 0.325 0.708 1.000 0.714 CB 1.285 8 residues pruned to eliminate duplicates Z: 18 22.613 1.928 0.753 0.866 0.941 0.882 CA 1.262 18 residues pruned to eliminate duplicates Z: 35 19.601 1.920 0.627 0.555 0.882 0.559 CB 1.155 35 residues pruned to eliminate duplicates Z: 12 10.755 1.820 0.372 0.901 1.000 0.818 CB 0.927 12 residues pruned to eliminate duplicates 6 1.448 1.127 0.794 0.314 0.600 0.400 C 0.656 ? Z: 17 8.047 1.598 0.563 0.434 0.875 0.562 CB 0.985 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 10.897 1.929 0.283 0.756 1.000 0.600 CB 1.567 6 residues pruned to eliminate duplicates Z: 7 6.255 1.624 0.721 0.490 0.667 0.500 C 1.384 7 residues pruned to eliminate duplicates Z: 7 5.456 1.705 0.020 0.506 1.000 0.667 CB 1.274 7 residues pruned to eliminate duplicates Z: 8 3.794 1.596 0.280 0.451 0.714 0.429 CB 1.034 8 residues pruned to eliminate duplicates Z: 39 15.502 1.729 0.602 0.439 0.895 0.526 CB 1.081 54 residues pruned to eliminate duplicates Z: 18 19.687 1.871 0.794 0.556 1.000 0.647 CB 1.347 Z: 11 20.676 2.090 0.742 0.863 0.900 0.600 CA 1.464 13 residues pruned to eliminate duplicates Z: 13 19.642 1.935 0.678 0.871 0.917 0.500 CA 1.389 13 residues pruned to eliminate duplicates Z: 16 16.753 1.937 0.641 0.639 0.867 0.533 CB 1.379 16 residues pruned to eliminate duplicates Z: 19 20.743 1.933 0.748 0.575 0.944 0.611 CB 1.425 20 residues pruned to eliminate duplicates Z: 14 18.816 1.887 0.677 0.778 0.923 0.692 CB 1.398 14 residues pruned to eliminate duplicates Z: 17 11.642 1.755 0.504 0.533 0.812 0.438 CA 1.314 17 residues pruned to eliminate duplicates Z: 11 7.996 1.772 0.378 0.363 0.900 0.300 N 1.332 Z: 6 4.313 1.529 0.722 0.261 0.800 0.400 CA 1.203 6 residues pruned to eliminate duplicates Z: 9 13.517 2.044 0.368 0.569 1.000 0.875 CA 1.599 11 residues pruned to eliminate duplicates Z: 9 4.760 1.348 0.492 0.529 0.875 0.625 C 0.930 Z: 15 12.026 1.936 0.321 0.751 0.929 0.786 CB 1.082 15 residues pruned to eliminate duplicates Z: 15 15.224 1.993 0.727 0.677 0.857 0.786 CB 1.172 24 residues pruned to eliminate duplicates Z: 21 12.002 1.938 0.372 0.676 0.850 0.550 CB 1.010 21 residues pruned to eliminate duplicates Z: 18 10.560 1.923 0.366 0.580 0.824 0.471 CB 1.096 18 residues pruned to eliminate duplicates Z: 18 10.604 1.896 0.622 0.594 0.765 0.647 CB 1.000 18 residues pruned to eliminate duplicates Z: 20 13.477 1.927 0.556 0.747 0.947 0.737 CB 0.873 20 residues pruned to eliminate duplicates Z: 22 15.050 1.923 0.788 0.656 0.810 0.619 CB 1.020 22 residues pruned to eliminate duplicates Z: 20 14.021 1.926 0.729 0.559 0.895 0.526 CB 1.020 27 residues pruned to eliminate duplicates Z: 16 13.201 1.944 0.531 0.628 0.867 0.467 CB 1.172 16 residues pruned to eliminate duplicates Z: 26 13.854 1.946 0.444 0.591 0.840 0.480 CB 1.076 26 residues pruned to eliminate duplicates Z: 31 21.180 1.973 0.589 0.598 0.900 0.567 CB 1.249 31 residues pruned to eliminate duplicates Z: 21 14.154 1.897 0.762 0.739 0.850 0.550 CB 0.899 21 residues pruned to eliminate duplicates Z: 16 15.137 1.999 0.740 0.762 0.867 0.600 CB 1.027 16 residues pruned to eliminate duplicates Z: 14 13.906 2.020 0.441 0.454 0.923 0.538 CB 1.505 14 residues pruned to eliminate duplicates Z: 9 4.565 1.801 0.110 0.382 0.875 0.625 CB 1.047 9 residues pruned to eliminate duplicates Z: 13 7.036 1.859 0.262 0.357 0.833 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 10 5.003 1.813 0.182 0.381 0.667 0.222 CA 1.325 10 residues pruned to eliminate duplicates Z: 8 4.194 1.873 0.083 0.194 0.857 0.429 CB 1.314 8 residues pruned to eliminate duplicates Z: 13 10.829 2.020 0.447 0.458 0.833 0.583 CB 1.339 13 residues pruned to eliminate duplicates Z: 14 12.743 1.992 0.622 0.434 0.923 0.692 CB 1.268 14 residues pruned to eliminate duplicates Z: 13 11.095 2.051 0.167 0.462 0.917 0.500 CB 1.517 13 residues pruned to eliminate duplicates Z: 16 11.816 1.883 0.431 0.399 0.933 0.467 CB 1.349 16 residues pruned to eliminate duplicates Z: 14 13.756 1.999 0.494 0.372 1.000 0.692 CB 1.465 14 residues pruned to eliminate duplicates Z: 14 14.313 1.993 0.554 0.425 1.000 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 14 15.452 1.978 0.689 0.412 1.000 0.615 CA 1.406 14 residues pruned to eliminate duplicates Z: 14 15.153 2.013 0.594 0.434 0.923 0.615 CA 1.519 14 residues pruned to eliminate duplicates Z: 31 22.180 1.960 0.503 0.577 0.933 0.600 CB 1.367 31 residues pruned to eliminate duplicates Z: 28 20.156 2.016 0.306 0.696 0.963 0.630 CB 1.279 28 residues pruned to eliminate duplicates Z: 37 23.660 1.975 0.571 0.578 0.889 0.583 CB 1.326 38 residues pruned to eliminate duplicates Z: 19 28.376 2.153 0.584 0.898 1.000 0.667 CB 1.403 19 residues pruned to eliminate duplicates Z: 24 23.242 2.016 0.607 0.626 0.913 0.391 CB 1.456 24 residues pruned to eliminate duplicates Z: 30 20.732 1.944 0.459 0.649 0.966 0.483 CB 1.224 30 residues pruned to eliminate duplicates Z: 26 25.302 2.032 0.715 0.670 0.920 0.520 CB 1.350 26 residues pruned to eliminate duplicates Z: 31 22.197 1.924 0.587 0.646 0.933 0.433 CB 1.241 31 residues pruned to eliminate duplicates Z: 24 27.092 2.075 0.722 0.737 0.913 0.565 CB 1.400 24 residues pruned to eliminate duplicates Z: 23 28.471 2.009 0.788 0.766 0.955 0.500 CA 1.398 23 residues pruned to eliminate duplicates Z: 19 23.038 2.063 0.783 0.758 0.833 0.611 CB 1.408 19 residues pruned to eliminate duplicates Z: 22 26.330 2.046 0.854 0.808 0.857 0.381 CB 1.351 22 residues pruned to eliminate duplicates Z: 33 24.124 1.937 0.728 0.587 0.938 0.344 CB 1.250 33 residues pruned to eliminate duplicates Z: 16 27.389 2.163 0.683 0.883 0.933 0.400 CA 1.505 16 residues pruned to eliminate duplicates Z: 22 24.964 2.050 0.699 0.743 0.952 0.524 CB 1.322 22 residues pruned to eliminate duplicates Z: 26 26.865 2.039 0.675 0.714 0.960 0.400 CB 1.350 26 residues pruned to eliminate duplicates Z: 28 26.695 1.959 0.869 0.605 0.926 0.407 CB 1.371 28 residues pruned to eliminate duplicates Z: 19 25.700 2.064 0.949 0.786 0.833 0.556 CB 1.405 23 residues pruned to eliminate duplicates Z: 18 25.388 1.912 0.717 0.857 1.000 0.706 CA 1.382 18 residues pruned to eliminate duplicates Z: 16 36.113 2.064 1.112 0.896 1.000 0.533 CA 1.532 16 residues pruned to eliminate duplicates Z: 16 30.494 2.001 0.971 0.914 1.000 0.600 CA 1.411 16 residues pruned to eliminate duplicates Z: 17 34.273 2.007 1.103 0.867 1.000 0.688 CA 1.485 17 residues pruned to eliminate duplicates Z: 18 28.065 1.992 0.883 0.862 0.941 0.765 CA 1.415 18 residues pruned to eliminate duplicates Z: 19 27.139 1.893 0.954 0.823 0.944 0.667 CA 1.384 19 residues pruned to eliminate duplicates Z: 15 35.645 2.109 1.270 0.891 0.929 0.643 CA 1.541 15 residues pruned to eliminate duplicates Z: 17 32.095 2.022 0.985 0.856 1.000 0.625 CA 1.475 17 residues pruned to eliminate duplicates Z: 18 28.777 1.980 0.847 0.873 1.000 0.529 CA 1.390 18 residues pruned to eliminate duplicates Z: 19 20.249 1.917 0.845 0.800 0.778 0.444 CA 1.335 19 residues pruned to eliminate duplicates Z: 16 29.615 2.030 1.075 0.862 0.933 0.600 CA 1.428 16 residues pruned to eliminate duplicates Z: 17 25.046 2.006 0.755 0.831 0.938 0.625 CA 1.425 16 residues pruned to eliminate duplicates Z: 16 29.239 2.043 0.947 0.897 0.933 0.400 CA 1.456 16 residues pruned to eliminate duplicates Z: 14 32.257 2.131 1.037 0.941 1.000 0.538 CA 1.430 15 residues pruned to eliminate duplicates Z: 7 9.312 1.636 0.856 0.817 1.000 1.000 CB 0.950 7 residues pruned to eliminate duplicates Z: 13 8.858 1.711 0.491 0.672 0.833 0.750 CB 1.026 13 residues pruned to eliminate duplicates Z: 12 10.405 1.792 0.250 0.869 1.000 0.818 CB 1.023 12 residues pruned to eliminate duplicates Z: 14 7.904 1.686 0.123 0.755 1.000 0.615 CB 0.923 14 residues pruned to eliminate duplicates Z: 10 14.909 1.882 0.739 0.822 1.000 0.889 CB 1.149 10 residues pruned to eliminate duplicates Z: 9 13.534 1.931 0.965 0.775 0.875 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 32 11.884 1.693 0.592 0.490 0.806 0.484 CB 0.992 32 residues pruned to eliminate duplicates Z: 22 11.935 1.787 0.511 0.625 0.857 0.381 CB 1.000 22 residues pruned to eliminate duplicates Z: 22 12.899 1.818 0.565 0.583 0.857 0.476 CB 1.066 22 residues pruned to eliminate duplicates Z: 25 11.880 1.694 0.467 0.566 0.917 0.417 CB 0.999 25 residues pruned to eliminate duplicates Z: 17 12.973 1.826 0.356 0.764 0.875 0.688 CA 1.184 17 residues pruned to eliminate duplicates Z: 11 9.218 1.722 0.532 0.605 0.800 0.400 CA 1.250 11 residues pruned to eliminate duplicates Z: 21 12.186 1.792 0.403 0.634 0.850 0.550 CA 1.125 21 residues pruned to eliminate duplicates Z: 33 15.278 1.811 0.435 0.528 0.812 0.656 CB 1.245 34 residues pruned to eliminate duplicates Z: 13 14.839 1.969 0.340 0.869 0.917 0.833 CA 1.295 13 residues pruned to eliminate duplicates Z: 17 14.861 1.784 0.510 0.665 1.000 0.562 CA 1.183 17 residues pruned to eliminate duplicates Z: 14 17.539 1.960 0.402 0.815 1.000 0.692 CA 1.347 13 residues pruned to eliminate duplicates Z: 15 19.758 1.913 0.445 0.920 1.000 0.786 CA 1.346 15 residues pruned to eliminate duplicates Z: 13 22.306 1.998 0.585 0.923 1.000 0.667 CA 1.428 13 residues pruned to eliminate duplicates Z: 14 19.736 1.900 0.525 0.935 1.000 0.846 CB 1.317 14 residues pruned to eliminate duplicates Z: 14 23.611 1.939 0.763 0.933 1.000 0.692 CA 1.337 14 residues pruned to eliminate duplicates Z: 6 2.536 1.643 0.245 0.374 1.000 0.000 CA 0.634 6 residues pruned to eliminate duplicates Z: 11 11.033 1.924 0.737 0.471 0.900 0.500 CA 1.195 11 residues pruned to eliminate duplicates Z: 7 11.917 2.087 0.814 0.658 1.000 0.833 CB 1.110 7 residues pruned to eliminate duplicates Z: 7 13.330 2.112 0.813 0.646 1.000 0.667 CB 1.241 7 residues pruned to eliminate duplicates Z: 10 9.794 1.871 0.540 0.547 1.000 0.667 CA 1.082 10 residues pruned to eliminate duplicates 181 residues left after pruning, divided into chains as follows: A: 29 B: 33 C: 17 D: 9 E: 37 F: 17 G: 14 H: 25 CC for partial structure against native data = 38.56 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.296, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.339, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.403, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.403, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.407, Connect. = 0.732 for dens.mod. cycle 5 = 0.300, Contrast = 0.409, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.411, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.413, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.414, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.415, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1440 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 22.646 1.962 0.508 0.548 0.938 0.500 CB 1.377 B: 18 33.824 2.072 0.987 0.895 1.000 0.824 CA 1.428 C: 19 33.007 1.996 0.970 0.869 0.944 0.333 CA 1.530 18 residues pruned to eliminate duplicates D: 17 25.628 2.023 0.771 0.884 0.875 0.750 CB 1.477 17 residues pruned to eliminate duplicates E: 18 30.739 2.019 0.879 0.911 1.000 0.471 CB 1.392 18 residues pruned to eliminate duplicates F: 32 20.599 1.938 0.596 0.534 0.935 0.484 CB 1.237 32 residues pruned to eliminate duplicates G: 12 12.383 1.886 0.440 0.563 0.909 0.636 CA 1.422 H: 17 40.128 2.150 1.052 0.931 1.000 0.625 CA 1.589 19 residues pruned to eliminate duplicates I: 19 30.909 2.088 0.740 0.898 1.000 0.722 CB 1.434 J: 14 23.415 1.989 0.742 0.902 0.923 0.615 CA 1.448 K: 7 6.864 1.731 0.114 0.789 1.000 0.833 CB 1.128 L: 16 9.276 1.824 0.290 0.401 0.933 0.600 CA 1.210 M: 12 13.239 1.751 0.517 0.808 1.000 0.636 CB 1.149 N: 15 24.462 1.942 0.785 0.919 1.000 0.714 CA 1.329 14 residues pruned to eliminate duplicates O: 11 14.094 1.800 0.672 0.671 1.000 0.700 CB 1.265 P: 13 12.402 1.737 0.454 0.788 1.000 0.500 CB 1.101 11 residues pruned to eliminate duplicates Q: 13 11.326 1.853 0.322 0.893 0.917 0.750 CB 1.045 R: 19 34.404 1.966 1.138 0.943 1.000 0.778 CA 1.336 19 residues pruned to eliminate duplicates S: 18 32.381 2.019 0.985 0.910 1.000 0.765 CA 1.389 18 residues pruned to eliminate duplicates T: 6 10.205 1.976 0.209 0.796 1.000 0.800 CB 1.475 7 residues pruned to eliminate duplicates U: 17 35.748 2.082 1.125 0.931 0.875 0.750 CA 1.613 17 residues pruned to eliminate duplicates V: 12 9.064 1.708 0.489 0.542 0.909 0.545 CB 1.134 13 residues pruned to eliminate duplicates W: 18 13.814 1.811 0.622 0.423 0.941 0.647 CB 1.312 16 residues pruned to eliminate duplicates X: 11 11.510 1.900 0.140 0.924 1.000 0.900 CB 1.181 12 residues pruned to eliminate duplicates Y: 16 25.524 2.120 0.722 0.906 0.933 0.800 CA 1.375 16 residues pruned to eliminate duplicates Z: 13 17.339 2.005 0.589 0.864 0.917 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 20 27.700 2.061 0.696 0.920 1.000 0.526 CA 1.280 20 residues pruned to eliminate duplicates Z: 12 10.388 1.903 0.040 0.915 1.000 0.636 CB 1.119 11 residues pruned to eliminate duplicates Z: 16 13.491 1.838 0.438 0.742 0.933 0.800 CA 1.137 16 residues pruned to eliminate duplicates Z: 19 20.751 1.998 0.400 0.870 1.000 0.556 CA 1.276 19 residues pruned to eliminate duplicates Z: 18 26.745 2.045 0.620 0.903 1.000 0.882 CA 1.396 18 residues pruned to eliminate duplicates Z: 12 12.467 1.884 0.415 0.893 1.000 0.636 CB 1.012 13 residues pruned to eliminate duplicates Z: 7 6.756 1.944 0.673 0.363 0.667 0.500 N 1.475 7 residues pruned to eliminate duplicates Z: 12 12.152 1.892 0.219 0.929 1.000 1.000 CB 1.112 12 residues pruned to eliminate duplicates Z: 22 10.678 1.660 0.695 0.332 0.810 0.524 CB 1.230 Z: 9 10.073 1.893 0.533 0.546 0.875 0.500 N 1.341 9 residues pruned to eliminate duplicates Z: 17 12.495 1.826 0.741 0.553 0.750 0.500 CB 1.244 13 residues pruned to eliminate duplicates Z: 6 5.987 1.511 0.345 0.681 1.000 0.800 CB 1.115 5 residues pruned to eliminate duplicates Z: 18 34.444 2.058 0.894 0.890 1.000 0.588 CA 1.543 18 residues pruned to eliminate duplicates Z: 13 12.814 1.772 0.725 0.438 0.917 0.833 CB 1.409 13 residues pruned to eliminate duplicates Z: 13 7.065 1.741 0.178 0.345 0.833 0.417 CB 1.411 13 residues pruned to eliminate duplicates Z: 14 22.762 1.987 0.802 0.929 0.923 0.615 CB 1.337 14 residues pruned to eliminate duplicates Z: 15 16.396 1.932 0.362 0.900 1.000 0.714 CA 1.189 15 residues pruned to eliminate duplicates Z: 6 4.350 1.681 -0.118 0.792 0.800 0.600 N 1.269 6 residues pruned to eliminate duplicates Z: 18 30.284 2.062 0.815 0.912 0.882 0.471 CA 1.576 18 residues pruned to eliminate duplicates Z: 10 13.211 1.861 0.639 0.837 1.000 0.667 CB 1.080 10 residues pruned to eliminate duplicates Z: 18 31.374 2.037 0.770 0.890 1.000 0.706 CA 1.519 18 residues pruned to eliminate duplicates Z: 10 6.141 1.677 0.168 0.442 0.889 0.778 CA 1.248 9 residues pruned to eliminate duplicates Z: 15 24.572 2.093 0.933 0.913 0.857 0.429 CA 1.340 17 residues pruned to eliminate duplicates Z: 11 11.871 1.960 0.324 0.416 1.000 0.500 CB 1.579 12 residues pruned to eliminate duplicates Z: 9 13.091 2.101 0.387 0.897 1.000 0.750 CA 1.137 9 residues pruned to eliminate duplicates Z: 28 19.819 1.917 0.596 0.595 0.889 0.593 CB 1.280 16 residues pruned to eliminate duplicates Z: 19 27.174 2.096 0.601 0.941 0.944 0.722 CB 1.402 19 residues pruned to eliminate duplicates Z: 18 28.465 2.003 0.778 0.881 1.000 0.588 CA 1.403 18 residues pruned to eliminate duplicates Z: 30 15.880 1.832 0.542 0.559 0.793 0.586 CB 1.243 30 residues pruned to eliminate duplicates Z: 14 8.150 1.902 0.099 0.419 0.846 0.846 CA 1.390 14 residues pruned to eliminate duplicates Z: 17 26.226 2.066 0.520 0.934 1.000 0.875 CA 1.455 17 residues pruned to eliminate duplicates Z: 20 19.481 2.001 0.420 0.863 0.895 0.684 CA 1.290 20 residues pruned to eliminate duplicates Z: 14 17.560 1.938 0.537 0.918 0.923 0.615 CB 1.249 14 residues pruned to eliminate duplicates Z: 19 23.971 2.006 0.690 0.909 1.000 0.778 CA 1.183 18 residues pruned to eliminate duplicates Z: 19 29.512 2.049 0.977 0.895 0.889 0.444 CB 1.385 19 residues pruned to eliminate duplicates Z: 13 15.486 1.874 0.472 0.908 1.000 0.833 CB 1.151 19 residues pruned to eliminate duplicates Z: 15 17.421 1.891 0.432 0.896 1.000 0.786 CA 1.232 15 residues pruned to eliminate duplicates Z: 13 7.132 1.643 0.413 0.375 0.833 0.583 CB 1.216 13 residues pruned to eliminate duplicates Z: 6 6.069 1.768 0.644 0.461 0.800 0.400 CB 1.215 5 residues pruned to eliminate duplicates Z: 14 19.967 1.968 0.450 0.934 1.000 0.769 CA 1.353 14 residues pruned to eliminate duplicates Z: 12 10.955 1.752 0.464 0.597 1.000 0.636 CB 1.174 12 residues pruned to eliminate duplicates Z: 9 8.963 1.917 0.185 0.438 1.000 0.750 CA 1.488 9 residues pruned to eliminate duplicates Z: 13 18.484 2.023 0.380 0.933 1.000 0.917 CA 1.334 13 residues pruned to eliminate duplicates Z: 12 7.271 1.607 0.464 0.453 0.909 0.545 CA 1.076 12 residues pruned to eliminate duplicates Z: 17 32.994 2.058 0.897 0.908 0.938 0.562 CB 1.601 17 residues pruned to eliminate duplicates Z: 20 17.463 1.952 0.205 0.878 1.000 0.789 CA 1.236 20 residues pruned to eliminate duplicates Z: 16 11.849 1.774 0.679 0.496 0.867 0.667 CB 1.190 16 residues pruned to eliminate duplicates Z: 6 9.814 1.865 0.626 0.693 0.800 0.600 CB 1.516 6 residues pruned to eliminate duplicates Z: 14 20.045 1.941 0.571 0.888 1.000 0.769 CB 1.313 14 residues pruned to eliminate duplicates Z: 15 13.912 1.801 0.608 0.850 0.929 0.857 CB 1.023 15 residues pruned to eliminate duplicates Z: 18 26.873 2.126 0.559 0.911 0.941 0.588 CA 1.480 18 residues pruned to eliminate duplicates Z: 13 14.006 1.941 0.201 0.893 1.000 0.833 CA 1.245 13 residues pruned to eliminate duplicates Z: 11 11.897 1.941 0.669 0.865 0.600 0.600 CB 1.419 11 residues pruned to eliminate duplicates Z: 15 10.029 1.842 0.526 0.461 0.786 0.500 CB 1.263 15 residues pruned to eliminate duplicates Z: 12 11.362 1.904 0.279 0.909 1.000 0.455 CB 0.999 12 residues pruned to eliminate duplicates Z: 11 11.357 1.815 0.509 0.620 0.900 0.800 CB 1.301 11 residues pruned to eliminate duplicates Z: 13 16.817 2.018 0.410 0.917 0.917 0.750 CA 1.314 13 residues pruned to eliminate duplicates Z: 9 8.867 1.788 0.330 0.576 1.000 0.750 CA 1.225 9 residues pruned to eliminate duplicates Z: 16 15.971 1.834 0.450 0.819 0.933 0.533 CB 1.260 16 residues pruned to eliminate duplicates Z: 12 7.930 1.808 0.330 0.537 0.818 0.545 CB 1.172 7 residues pruned to eliminate duplicates Z: 12 12.173 1.776 0.631 0.589 1.000 0.818 CB 1.164 12 residues pruned to eliminate duplicates Z: 17 10.947 1.641 0.618 0.498 0.812 0.625 CB 1.271 17 residues pruned to eliminate duplicates Z: 10 10.943 1.860 0.779 0.603 0.889 0.667 CA 1.125 10 residues pruned to eliminate duplicates Z: 8 8.640 1.712 0.394 0.674 1.000 0.857 CB 1.165 Z: 6 3.650 1.557 0.071 0.523 0.800 0.600 CA 1.196 Z: 15 16.992 1.902 0.563 0.906 1.000 0.857 CA 1.087 15 residues pruned to eliminate duplicates Z: 14 11.765 1.608 0.429 0.825 1.000 0.538 CB 1.072 14 residues pruned to eliminate duplicates Z: 12 9.974 1.927 0.640 0.572 0.818 0.545 CB 1.085 12 residues pruned to eliminate duplicates Z: 14 16.102 1.948 0.750 0.897 0.923 0.769 CB 1.015 14 residues pruned to eliminate duplicates Z: 18 19.694 2.091 0.261 0.904 0.941 0.588 CA 1.370 18 residues pruned to eliminate duplicates Z: 12 16.834 1.938 0.424 0.907 1.000 0.909 CB 1.307 12 residues pruned to eliminate duplicates Z: 15 13.397 1.778 0.557 0.490 0.929 0.571 CB 1.407 14 residues pruned to eliminate duplicates Z: 17 16.552 1.925 0.690 0.817 0.875 0.625 CB 1.104 17 residues pruned to eliminate duplicates Z: 8 7.779 1.700 0.361 0.554 1.000 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 2.914 1.644 -0.115 0.413 1.000 0.833 CB 0.896 Z: 9 16.305 1.842 1.050 0.722 0.875 0.875 CA 1.428 9 residues pruned to eliminate duplicates Z: 18 16.950 1.960 0.500 0.761 0.882 0.471 CA 1.257 18 residues pruned to eliminate duplicates Z: 18 17.270 1.835 0.577 0.661 0.941 0.647 CA 1.325 19 residues pruned to eliminate duplicates Z: 15 10.163 1.677 0.665 0.473 0.929 0.429 CB 1.076 15 residues pruned to eliminate duplicates Z: 17 38.135 2.155 0.970 0.938 1.000 0.562 CA 1.562 17 residues pruned to eliminate duplicates Z: 8 5.447 1.608 0.459 0.213 1.000 0.571 CA 1.230 8 residues pruned to eliminate duplicates Z: 17 12.873 1.852 0.658 0.430 0.812 0.625 CB 1.386 21 residues pruned to eliminate duplicates Z: 11 10.081 1.965 0.839 0.525 0.900 0.400 CB 0.956 11 residues pruned to eliminate duplicates Z: 17 18.605 2.014 0.650 0.857 0.812 0.438 CA 1.270 15 residues pruned to eliminate duplicates Z: 17 16.840 1.953 0.586 0.788 0.875 0.438 CB 1.206 17 residues pruned to eliminate duplicates Z: 29 19.338 1.922 0.463 0.614 0.893 0.607 CB 1.306 29 residues pruned to eliminate duplicates Z: 11 19.082 1.865 0.914 0.849 1.000 0.500 CB 1.253 12 residues pruned to eliminate duplicates Z: 17 13.891 1.789 0.315 0.817 0.938 0.562 CB 1.195 17 residues pruned to eliminate duplicates Z: 14 19.944 2.009 0.439 0.936 1.000 0.923 CA 1.333 14 residues pruned to eliminate duplicates Z: 9 7.678 1.785 0.593 0.596 0.750 0.625 CA 1.161 9 residues pruned to eliminate duplicates Z: 15 16.999 1.851 0.614 0.868 1.000 0.643 CA 1.111 15 residues pruned to eliminate duplicates Z: 12 12.432 1.906 0.690 0.541 0.909 0.364 CB 1.230 12 residues pruned to eliminate duplicates Z: 8 16.610 1.986 1.015 0.686 0.857 0.857 CA 1.544 8 residues pruned to eliminate duplicates Z: 17 29.613 2.049 0.859 0.922 0.938 0.625 CA 1.458 17 residues pruned to eliminate duplicates Z: 7 2.346 1.538 -0.083 0.464 1.000 0.500 CB 0.704 6 residues pruned to eliminate duplicates Z: 20 19.954 2.020 0.393 0.899 1.000 0.789 CA 1.163 20 residues pruned to eliminate duplicates Z: 15 16.686 1.858 0.610 0.916 0.929 0.786 CA 1.134 15 residues pruned to eliminate duplicates Z: 18 24.474 2.003 0.669 0.889 0.941 0.882 CA 1.358 18 residues pruned to eliminate duplicates Z: 15 6.396 1.861 -0.058 0.357 0.857 0.500 CB 1.327 14 residues pruned to eliminate duplicates Z: 15 19.700 1.929 0.492 0.882 1.000 0.714 CA 1.323 15 residues pruned to eliminate duplicates Z: 11 9.353 1.636 0.465 0.506 1.000 0.700 CB 1.226 10 residues pruned to eliminate duplicates Z: 17 27.224 2.041 1.048 0.925 0.938 0.688 CA 1.219 17 residues pruned to eliminate duplicates Z: 10 9.420 1.733 0.573 0.787 0.889 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 13 6.916 1.540 0.529 0.500 0.750 0.583 N 1.130 Z: 14 23.914 1.980 0.724 0.949 1.000 0.769 CB 1.340 14 residues pruned to eliminate duplicates Z: 6 3.413 1.449 0.149 0.609 0.800 0.600 CB 1.033 7 residues pruned to eliminate duplicates Z: 11 7.643 1.697 0.211 0.421 1.000 0.500 CA 1.277 11 residues pruned to eliminate duplicates Z: 11 7.391 1.722 0.574 0.407 0.700 0.500 CA 1.358 6 0.840 1.530 -0.293 0.497 0.800 0.800 CB 0.435 ? Z: 8 2.633 1.617 -0.317 0.587 1.000 0.571 CB 0.828 7 residues pruned to eliminate duplicates Z: 10 10.895 1.936 0.272 0.618 0.889 0.889 CA 1.484 10 residues pruned to eliminate duplicates Z: 10 9.063 1.842 0.472 0.813 0.889 0.778 CB 0.955 10 residues pruned to eliminate duplicates Z: 10 15.049 1.977 0.792 0.906 1.000 0.778 CA 1.007 10 residues pruned to eliminate duplicates Z: 9 7.905 1.854 0.035 0.576 1.000 0.750 CA 1.353 9 residues pruned to eliminate duplicates Z: 12 11.498 1.809 0.489 0.561 1.000 0.545 CB 1.213 12 residues pruned to eliminate duplicates Z: 12 14.295 1.809 0.650 0.867 0.909 0.818 CA 1.162 12 residues pruned to eliminate duplicates Z: 25 17.842 1.861 0.553 0.633 0.917 0.583 CA 1.213 25 residues pruned to eliminate duplicates Z: 14 17.438 1.905 0.438 0.867 1.000 0.769 CA 1.292 14 residues pruned to eliminate duplicates Z: 8 6.012 1.812 0.288 0.570 0.714 0.571 CB 1.274 8 residues pruned to eliminate duplicates Z: 12 9.355 1.937 0.189 0.317 1.000 0.636 CB 1.501 12 residues pruned to eliminate duplicates Z: 13 11.196 1.842 0.682 0.813 0.750 0.250 CB 1.060 13 residues pruned to eliminate duplicates Z: 17 9.202 1.609 0.396 0.449 0.875 0.750 CA 1.234 17 residues pruned to eliminate duplicates Z: 37 19.615 1.849 0.536 0.592 0.861 0.444 CB 1.224 33 residues pruned to eliminate duplicates Z: 13 11.388 1.575 0.735 0.548 0.833 0.667 C 1.378 13 residues pruned to eliminate duplicates Z: 19 22.446 1.992 0.555 0.883 0.944 0.444 CA 1.308 19 residues pruned to eliminate duplicates Z: 13 14.737 1.771 0.690 0.827 0.917 0.833 CB 1.169 13 residues pruned to eliminate duplicates Z: 14 12.765 1.750 0.487 0.885 0.923 0.462 CB 1.064 14 residues pruned to eliminate duplicates Z: 8 3.856 1.469 0.055 0.584 0.857 0.429 C 1.012 Z: 12 12.442 1.944 0.203 0.932 1.000 0.909 CB 1.121 12 residues pruned to eliminate duplicates Z: 8 14.195 1.865 0.923 0.725 1.000 0.571 CA 1.221 8 residues pruned to eliminate duplicates Z: 8 12.680 1.770 0.729 0.783 1.000 0.571 CB 1.221 8 residues pruned to eliminate duplicates Z: 25 17.422 1.859 0.789 0.574 0.875 0.375 CB 1.137 25 residues pruned to eliminate duplicates Z: 9 11.062 1.994 0.466 0.901 0.875 0.875 CA 1.091 9 residues pruned to eliminate duplicates Z: 15 11.319 1.841 0.336 0.449 0.929 0.571 CA 1.396 15 residues pruned to eliminate duplicates Z: 10 6.516 1.350 0.296 0.731 1.000 0.889 N 1.008 Z: 9 5.998 1.758 0.092 0.653 0.750 0.750 CA 1.277 9 residues pruned to eliminate duplicates Z: 24 20.060 1.851 0.554 0.641 0.957 0.696 CA 1.332 24 residues pruned to eliminate duplicates Z: 9 8.495 1.846 0.359 0.855 0.875 0.750 CB 1.010 9 residues pruned to eliminate duplicates Z: 8 2.409 1.454 0.164 0.236 1.000 0.286 CB 0.731 Z: 15 21.377 1.982 0.794 0.796 0.857 0.214 CA 1.446 15 residues pruned to eliminate duplicates Z: 17 20.370 2.025 0.551 0.882 0.875 0.562 CA 1.341 17 residues pruned to eliminate duplicates Z: 7 4.743 1.791 0.160 0.506 0.833 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 7 3.008 1.603 0.200 0.414 0.833 0.333 CB 0.838 5 residues pruned to eliminate duplicates 6 1.457 1.153 0.522 0.299 0.600 0.400 CB 0.775 ? Z: 7 11.155 1.972 0.637 0.733 1.000 1.000 CB 1.145 7 residues pruned to eliminate duplicates Z: 6 3.684 1.557 -0.091 0.610 1.000 0.800 CB 1.049 Z: 12 14.761 1.918 0.451 0.915 1.000 0.545 CB 1.130 12 residues pruned to eliminate duplicates Z: 11 4.196 1.508 0.272 0.296 0.900 0.500 CB 0.965 9 residues pruned to eliminate duplicates Z: 8 4.658 1.826 0.487 0.393 0.714 0.429 CB 1.017 8 residues pruned to eliminate duplicates Z: 6 5.813 1.693 -0.021 0.809 1.000 0.800 C 1.198 Z: 10 5.392 1.650 -0.035 0.734 0.889 0.889 CA 1.029 10 residues pruned to eliminate duplicates Z: 14 9.745 1.861 0.455 0.492 0.846 0.615 CB 1.190 14 residues pruned to eliminate duplicates Z: 8 3.506 1.475 0.654 0.276 0.714 0.429 CB 0.980 Z: 6 8.470 1.695 0.503 0.631 1.000 0.600 CB 1.314 6 1.097 1.258 -0.050 0.283 0.600 0.400 CB 0.874 ? Z: 6 2.739 1.608 0.245 0.328 0.800 0.400 CB 0.924 Z: 12 9.480 1.749 0.277 0.454 1.000 0.636 CB 1.342 14 residues pruned to eliminate duplicates Z: 12 27.970 2.053 0.796 0.916 1.000 0.545 CB 1.615 12 residues pruned to eliminate duplicates Z: 12 3.336 1.324 0.416 0.241 0.727 0.455 CA 0.995 Z: 6 4.127 1.430 0.232 0.551 0.800 0.400 O 1.245 Z: 8 12.984 1.738 1.242 0.767 0.857 0.857 CB 1.159 11 residues pruned to eliminate duplicates Z: 6 2.710 1.581 0.792 0.288 0.600 0.400 N 0.905 Using tripeptides from previous cycle as seeds Z: 13 11.603 1.818 0.103 0.880 1.000 0.583 CA 1.210 13 residues pruned to eliminate duplicates Z: 12 15.483 1.933 0.508 0.823 1.000 0.636 CB 1.210 12 residues pruned to eliminate duplicates Z: 13 11.907 1.841 0.356 0.914 0.917 0.500 CB 1.062 13 residues pruned to eliminate duplicates Z: 51 20.655 1.775 0.372 0.520 0.900 0.540 CB 1.308 57 residues pruned to eliminate duplicates Z: 12 15.325 1.925 0.408 0.908 1.000 0.545 CB 1.211 12 residues pruned to eliminate duplicates Z: 12 16.409 1.912 0.644 0.885 1.000 0.364 CB 1.137 12 residues pruned to eliminate duplicates Z: 23 22.919 1.838 0.821 0.712 0.955 0.591 CB 1.261 23 residues pruned to eliminate duplicates Z: 41 22.411 1.861 0.517 0.567 0.925 0.500 CB 1.272 43 residues pruned to eliminate duplicates Z: 13 16.295 1.837 0.694 0.929 1.000 0.417 CB 1.057 13 residues pruned to eliminate duplicates Z: 54 19.127 1.787 0.468 0.522 0.811 0.491 CB 1.208 54 residues pruned to eliminate duplicates Z: 18 12.810 1.829 0.442 0.696 0.941 0.294 CB 1.046 18 residues pruned to eliminate duplicates Z: 41 22.830 1.863 0.544 0.589 0.925 0.525 CB 1.246 41 residues pruned to eliminate duplicates Z: 14 15.915 1.847 0.669 0.818 1.000 0.615 CB 1.087 14 residues pruned to eliminate duplicates Z: 33 13.654 1.799 0.266 0.550 0.906 0.406 CB 1.113 33 residues pruned to eliminate duplicates Z: 46 20.796 1.822 0.466 0.517 0.933 0.511 CB 1.222 46 residues pruned to eliminate duplicates Z: 45 22.656 1.839 0.631 0.572 0.841 0.477 CB 1.263 45 residues pruned to eliminate duplicates Z: 9 9.436 2.043 0.174 0.683 0.875 0.750 CB 1.343 9 residues pruned to eliminate duplicates Z: 31 17.470 1.854 0.512 0.553 0.900 0.533 CB 1.201 30 residues pruned to eliminate duplicates Z: 10 5.353 1.424 0.452 0.633 0.889 0.556 CA 0.857 10 residues pruned to eliminate duplicates Z: 19 7.878 1.770 0.143 0.382 0.833 0.611 CB 1.249 16 residues pruned to eliminate duplicates Z: 8 3.135 1.368 0.297 0.485 1.000 0.429 CA 0.678 8 residues pruned to eliminate duplicates Z: 15 6.191 1.816 0.016 0.368 0.857 0.571 CA 1.205 15 residues pruned to eliminate duplicates Z: 13 8.512 1.881 0.127 0.498 0.917 0.750 CA 1.268 13 residues pruned to eliminate duplicates Z: 18 17.067 1.967 0.860 0.609 0.824 0.529 CB 1.238 18 residues pruned to eliminate duplicates Z: 26 20.504 1.964 0.830 0.539 0.880 0.600 CB 1.248 26 residues pruned to eliminate duplicates Z: 25 23.570 2.026 0.738 0.570 0.917 0.667 CB 1.392 25 residues pruned to eliminate duplicates Z: 16 12.058 1.850 0.894 0.706 0.667 0.467 CA 1.106 16 residues pruned to eliminate duplicates Z: 24 19.864 1.960 0.518 0.631 0.913 0.522 CB 1.349 24 residues pruned to eliminate duplicates Z: 21 22.821 2.008 0.806 0.698 0.950 0.550 CB 1.236 21 residues pruned to eliminate duplicates Z: 22 20.538 1.998 0.774 0.653 0.857 0.524 CB 1.279 22 residues pruned to eliminate duplicates Z: 21 18.302 2.034 0.670 0.685 0.750 0.450 CB 1.355 21 residues pruned to eliminate duplicates Z: 31 26.861 2.039 0.652 0.609 0.933 0.533 CB 1.406 31 residues pruned to eliminate duplicates Z: 15 16.759 1.822 0.670 0.847 1.000 0.429 CB 1.093 15 residues pruned to eliminate duplicates Z: 33 18.745 1.945 0.527 0.556 0.812 0.562 CB 1.300 33 residues pruned to eliminate duplicates Z: 24 18.416 1.998 0.679 0.612 0.826 0.522 CB 1.245 24 residues pruned to eliminate duplicates Z: 33 23.262 1.996 0.522 0.569 0.906 0.656 CB 1.398 33 residues pruned to eliminate duplicates Z: 35 20.292 1.877 0.494 0.555 0.882 0.559 CB 1.333 35 residues pruned to eliminate duplicates Z: 23 19.730 1.975 0.697 0.633 0.864 0.727 CA 1.282 23 residues pruned to eliminate duplicates Z: 27 17.026 1.843 0.546 0.598 0.923 0.577 CB 1.156 27 residues pruned to eliminate duplicates Z: 33 19.055 1.972 0.527 0.527 0.906 0.719 CB 1.202 33 residues pruned to eliminate duplicates Z: 15 8.880 1.829 0.313 0.406 0.929 0.500 CB 1.175 15 residues pruned to eliminate duplicates Z: 16 11.169 1.837 0.648 0.466 0.933 0.667 CB 1.056 16 residues pruned to eliminate duplicates Z: 18 9.482 1.830 0.431 0.403 0.824 0.471 CB 1.182 18 residues pruned to eliminate duplicates Z: 14 11.520 2.001 0.448 0.434 1.000 0.692 CB 1.180 14 residues pruned to eliminate duplicates Z: 17 10.291 1.822 0.392 0.416 0.938 0.688 CB 1.180 17 residues pruned to eliminate duplicates Z: 15 10.703 1.899 0.257 0.387 1.000 0.571 CB 1.351 15 residues pruned to eliminate duplicates Z: 34 23.733 1.951 0.796 0.565 0.879 0.636 CB 1.260 35 residues pruned to eliminate duplicates Z: 6 4.113 1.454 0.904 0.252 1.000 0.600 CB 0.883 6 residues pruned to eliminate duplicates Z: 15 14.846 1.941 0.485 0.474 1.000 0.643 CB 1.413 17 residues pruned to eliminate duplicates Z: 7 10.723 1.714 0.674 0.782 1.000 0.500 CB 1.190 7 residues pruned to eliminate duplicates Z: 8 8.555 1.761 0.440 0.719 0.857 0.571 CB 1.221 8 residues pruned to eliminate duplicates Z: 8 9.860 1.734 0.486 0.680 1.000 0.714 CB 1.225 8 residues pruned to eliminate duplicates Z: 7 11.384 1.863 0.589 0.755 1.000 0.667 CB 1.251 7 residues pruned to eliminate duplicates Z: 20 13.954 1.775 0.685 0.478 0.842 0.632 CB 1.299 20 residues pruned to eliminate duplicates Z: 21 14.248 1.791 0.724 0.445 0.800 0.450 CB 1.365 21 residues pruned to eliminate duplicates Z: 20 12.720 1.759 0.673 0.445 0.789 0.632 CA 1.329 20 residues pruned to eliminate duplicates Z: 16 14.436 1.785 0.758 0.498 0.867 0.733 CA 1.373 16 residues pruned to eliminate duplicates Z: 12 11.980 1.742 0.859 0.521 0.818 0.636 CB 1.335 12 residues pruned to eliminate duplicates Z: 14 10.609 1.825 0.669 0.408 0.769 0.615 CB 1.383 14 residues pruned to eliminate duplicates Z: 13 10.454 1.721 0.905 0.401 0.833 0.583 CB 1.226 13 residues pruned to eliminate duplicates Z: 22 10.910 1.751 0.680 0.429 0.714 0.429 CB 1.219 22 residues pruned to eliminate duplicates Z: 14 9.846 1.700 0.639 0.368 0.846 0.692 CB 1.335 14 residues pruned to eliminate duplicates Z: 23 12.755 1.739 0.707 0.394 0.818 0.455 CB 1.253 23 residues pruned to eliminate duplicates Z: 14 12.193 1.672 0.715 0.435 0.923 0.692 CB 1.366 14 residues pruned to eliminate duplicates Z: 11 12.887 2.025 0.365 0.562 1.000 0.700 CA 1.388 11 residues pruned to eliminate duplicates Z: 11 9.237 1.890 0.133 0.444 1.000 0.600 CB 1.445 11 residues pruned to eliminate duplicates Z: 12 7.063 1.812 0.108 0.461 0.818 0.455 CA 1.348 12 residues pruned to eliminate duplicates Z: 24 14.222 1.816 0.507 0.458 0.913 0.478 CB 1.239 24 residues pruned to eliminate duplicates Z: 6 2.814 1.474 0.346 0.315 0.800 0.400 CA 0.973 6 residues pruned to eliminate duplicates Z: 20 15.567 1.703 0.931 0.519 0.842 0.526 CB 1.266 20 residues pruned to eliminate duplicates Z: 48 29.183 1.885 0.500 0.641 1.000 0.660 CB 1.320 52 residues pruned to eliminate duplicates Z: 13 18.162 1.847 0.722 0.720 1.000 0.833 CB 1.351 13 residues pruned to eliminate duplicates Z: 20 15.017 1.757 0.734 0.498 0.895 0.579 CA 1.268 20 residues pruned to eliminate duplicates Z: 43 27.711 1.912 0.657 0.602 0.905 0.643 CA 1.354 43 residues pruned to eliminate duplicates Z: 22 12.126 1.723 0.665 0.453 0.857 0.619 CB 1.129 22 residues pruned to eliminate duplicates Z: 13 8.024 1.808 0.689 0.355 0.833 0.500 CB 1.064 13 residues pruned to eliminate duplicates Z: 32 21.524 1.970 0.352 0.635 0.935 0.548 CA 1.367 32 residues pruned to eliminate duplicates Z: 17 11.001 1.900 0.662 0.300 0.812 0.312 CB 1.340 17 residues pruned to eliminate duplicates Z: 28 25.210 2.058 0.583 0.637 0.889 0.593 CB 1.474 28 residues pruned to eliminate duplicates Z: 31 23.149 1.982 0.505 0.646 0.933 0.767 CA 1.324 31 residues pruned to eliminate duplicates Z: 32 26.392 1.986 0.592 0.628 0.968 0.645 CB 1.374 32 residues pruned to eliminate duplicates Z: 32 24.070 1.997 0.513 0.612 0.903 0.710 CB 1.424 32 residues pruned to eliminate duplicates Z: 40 27.449 1.974 0.614 0.565 0.949 0.615 CA 1.365 40 residues pruned to eliminate duplicates Z: 24 21.309 1.924 0.578 0.828 0.913 0.696 CA 1.207 24 residues pruned to eliminate duplicates Z: 16 13.856 1.977 0.802 0.604 0.733 0.600 CA 1.241 16 residues pruned to eliminate duplicates Z: 39 19.326 1.822 0.491 0.540 0.895 0.632 CA 1.240 39 residues pruned to eliminate duplicates Z: 28 23.159 2.004 0.547 0.688 0.926 0.704 CA 1.307 28 residues pruned to eliminate duplicates Z: 12 18.445 2.012 0.815 0.909 1.000 0.636 CA 1.081 12 residues pruned to eliminate duplicates Z: 41 24.090 1.866 0.611 0.518 0.925 0.525 CB 1.346 41 residues pruned to eliminate duplicates Z: 25 24.419 2.038 0.693 0.693 0.875 0.542 CB 1.384 25 residues pruned to eliminate duplicates Z: 26 19.725 1.964 0.594 0.705 0.760 0.440 CB 1.375 26 residues pruned to eliminate duplicates Z: 23 29.372 2.104 0.754 0.760 0.909 0.455 CA 1.482 23 residues pruned to eliminate duplicates Z: 26 30.545 2.056 0.725 0.744 1.000 0.480 CA 1.385 27 residues pruned to eliminate duplicates Z: 13 22.037 2.131 0.644 0.923 0.833 0.333 CA 1.531 13 residues pruned to eliminate duplicates Z: 23 29.715 2.098 0.694 0.759 0.955 0.455 CB 1.483 23 residues pruned to eliminate duplicates Z: 28 25.853 1.972 0.634 0.691 0.963 0.519 CA 1.346 28 residues pruned to eliminate duplicates Z: 26 29.572 2.030 0.738 0.724 1.000 0.520 CA 1.370 26 residues pruned to eliminate duplicates Z: 30 24.715 2.001 0.666 0.623 0.862 0.517 CB 1.422 29 residues pruned to eliminate duplicates Z: 18 32.623 2.154 0.720 0.931 1.000 0.588 CA 1.493 18 residues pruned to eliminate duplicates Z: 31 26.546 1.973 0.652 0.671 0.933 0.467 CB 1.361 31 residues pruned to eliminate duplicates Z: 27 27.248 1.995 0.719 0.699 0.923 0.500 CB 1.408 27 residues pruned to eliminate duplicates Z: 18 23.695 2.108 0.609 0.785 0.941 0.529 CB 1.401 18 residues pruned to eliminate duplicates Z: 25 30.266 2.076 0.833 0.717 0.958 0.500 CA 1.393 25 residues pruned to eliminate duplicates Z: 20 28.954 2.018 0.899 0.810 0.895 0.579 CA 1.480 20 residues pruned to eliminate duplicates Z: 18 29.195 2.066 0.958 0.818 0.941 0.647 CA 1.411 18 residues pruned to eliminate duplicates Z: 18 30.867 2.042 0.992 0.880 0.941 0.765 CA 1.417 18 residues pruned to eliminate duplicates Z: 18 32.682 2.112 0.855 0.904 0.941 0.588 CA 1.531 18 residues pruned to eliminate duplicates Z: 18 30.574 2.060 0.951 0.864 0.941 0.706 CA 1.437 18 residues pruned to eliminate duplicates Z: 19 26.279 2.005 0.925 0.781 0.889 0.556 CA 1.409 19 residues pruned to eliminate duplicates Z: 18 28.370 2.046 0.810 0.830 1.000 0.647 CA 1.398 18 residues pruned to eliminate duplicates Z: 19 29.459 2.038 0.930 0.850 0.944 0.722 CA 1.385 19 residues pruned to eliminate duplicates Z: 18 33.877 2.076 1.026 0.826 1.000 0.588 CA 1.474 18 residues pruned to eliminate duplicates Z: 18 34.392 2.083 1.052 0.901 0.941 0.353 CA 1.481 18 residues pruned to eliminate duplicates Z: 18 28.567 2.042 0.907 0.777 0.882 0.294 CB 1.580 18 residues pruned to eliminate duplicates Z: 19 30.960 2.017 0.921 0.835 0.944 0.556 CA 1.493 19 residues pruned to eliminate duplicates Z: 21 26.434 1.934 0.989 0.748 0.900 0.500 CA 1.368 21 residues pruned to eliminate duplicates Z: 18 33.859 2.082 1.079 0.883 0.941 0.412 CA 1.457 18 residues pruned to eliminate duplicates Z: 18 35.452 2.079 1.091 0.882 0.941 0.588 CA 1.521 18 residues pruned to eliminate duplicates Z: 13 12.736 1.761 0.680 0.602 0.917 0.667 CB 1.230 13 residues pruned to eliminate duplicates Z: 11 13.313 1.816 0.647 0.622 1.000 0.700 CB 1.254 11 residues pruned to eliminate duplicates Z: 11 10.830 1.849 0.532 0.568 1.000 0.700 CB 1.132 11 residues pruned to eliminate duplicates Z: 10 12.370 1.845 0.514 0.648 1.000 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 11 10.265 1.766 0.331 0.622 1.000 0.700 CB 1.231 11 residues pruned to eliminate duplicates Z: 11 8.629 1.688 0.528 0.713 1.000 0.800 CB 0.872 11 residues pruned to eliminate duplicates Z: 6 2.762 1.697 0.374 0.399 0.600 0.400 CA 0.982 6 residues pruned to eliminate duplicates Z: 26 17.147 1.920 0.507 0.581 0.880 0.680 CB 1.246 26 residues pruned to eliminate duplicates Z: 28 18.452 1.920 0.663 0.592 0.889 0.630 CB 1.146 28 residues pruned to eliminate duplicates Z: 27 17.143 1.930 0.517 0.621 0.846 0.577 CB 1.210 27 residues pruned to eliminate duplicates Z: 32 20.017 1.927 0.612 0.574 0.871 0.677 CB 1.238 32 residues pruned to eliminate duplicates Z: 28 16.930 1.876 0.512 0.613 0.889 0.667 CA 1.161 28 residues pruned to eliminate duplicates Z: 31 19.933 1.933 0.510 0.597 0.900 0.633 CB 1.263 31 residues pruned to eliminate duplicates Z: 22 13.593 1.850 0.477 0.611 0.810 0.667 CA 1.207 22 residues pruned to eliminate duplicates Z: 31 15.481 1.830 0.614 0.506 0.800 0.667 CB 1.189 31 residues pruned to eliminate duplicates Z: 27 17.672 1.882 0.518 0.570 0.923 0.538 CB 1.227 27 residues pruned to eliminate duplicates Z: 30 18.557 1.843 0.579 0.561 0.897 0.655 CB 1.244 30 residues pruned to eliminate duplicates Z: 27 15.761 1.916 0.481 0.608 0.769 0.538 CA 1.278 27 residues pruned to eliminate duplicates Z: 25 18.073 1.961 0.440 0.586 0.833 0.375 CA 1.444 25 residues pruned to eliminate duplicates Z: 44 18.891 1.842 0.525 0.495 0.860 0.488 CB 1.197 45 residues pruned to eliminate duplicates Z: 15 17.791 1.923 0.589 0.890 0.929 0.714 CA 1.205 15 residues pruned to eliminate duplicates Z: 29 18.109 1.905 0.590 0.612 0.857 0.607 CB 1.186 29 residues pruned to eliminate duplicates Z: 23 15.885 1.859 0.687 0.570 0.864 0.545 CB 1.169 23 residues pruned to eliminate duplicates Z: 38 16.002 1.782 0.465 0.499 0.865 0.459 CB 1.166 38 residues pruned to eliminate duplicates Z: 26 16.131 1.926 0.521 0.574 0.800 0.640 CB 1.282 26 residues pruned to eliminate duplicates Z: 33 22.531 1.880 0.599 0.558 0.969 0.531 CB 1.293 33 residues pruned to eliminate duplicates Z: 19 21.428 1.906 0.791 0.728 0.944 0.500 CA 1.276 19 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 32 B: 51 C: 48 D: 18 E: 27 F: 25 CC for partial structure against native data = 43.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.297, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.338, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.399, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.399, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.403, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.405, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.408, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.410, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.412, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.413, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1427 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 294 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 37 24.965 1.970 0.608 0.567 0.944 0.500 CB 1.303 B: 31 25.208 2.021 0.738 0.588 0.933 0.567 CB 1.290 31 residues pruned to eliminate duplicates C: 19 33.295 2.023 0.882 0.892 0.944 0.500 CA 1.567 D: 18 24.658 1.976 0.690 0.881 0.882 0.765 CA 1.469 18 residues pruned to eliminate duplicates E: 19 28.456 1.999 0.819 0.891 0.944 0.778 CA 1.404 19 residues pruned to eliminate duplicates F: 17 30.608 2.090 0.792 0.912 0.938 0.438 CB 1.544 17 residues pruned to eliminate duplicates G: 18 25.966 2.009 0.770 0.842 0.882 0.353 CA 1.496 18 residues pruned to eliminate duplicates H: 19 28.399 2.087 0.618 0.916 1.000 0.778 CB 1.400 I: 19 27.816 2.093 0.666 0.898 0.944 0.722 CA 1.424 19 residues pruned to eliminate duplicates J: 13 19.075 1.848 0.620 0.814 1.000 0.667 CA 1.400 K: 16 28.951 2.104 0.851 0.893 0.933 0.533 CA 1.476 16 residues pruned to eliminate duplicates L: 17 38.285 2.113 0.922 0.925 1.000 0.438 CA 1.654 18 residues pruned to eliminate duplicates M: 16 17.219 1.895 0.756 0.776 0.867 0.600 CA 1.208 16 residues pruned to eliminate duplicates N: 22 18.355 1.951 0.480 0.592 0.952 0.667 CB 1.334 O: 35 25.006 1.992 0.535 0.577 0.941 0.618 CA 1.384 19 residues pruned to eliminate duplicates P: 14 10.480 1.991 0.422 0.497 0.923 0.538 CB 1.116 Q: 13 11.578 1.739 0.870 0.790 0.750 0.417 CB 1.062 13 residues pruned to eliminate duplicates R: 15 15.239 1.887 0.402 0.840 1.000 0.429 CB 1.149 15 residues pruned to eliminate duplicates S: 17 25.468 2.113 0.720 0.900 0.938 0.625 CA 1.335 17 residues pruned to eliminate duplicates T: 18 23.038 1.986 0.573 0.866 1.000 0.765 CA 1.310 18 residues pruned to eliminate duplicates U: 10 15.150 1.907 0.942 0.916 0.889 0.556 CA 1.083 V: 20 20.781 1.906 0.789 0.542 0.947 0.684 CA 1.416 16 residues pruned to eliminate duplicates W: 17 35.316 2.090 0.896 0.922 0.938 0.562 CA 1.672 17 residues pruned to eliminate duplicates X: 12 19.098 1.972 0.483 0.847 1.000 0.636 CB 1.462 12 residues pruned to eliminate duplicates Y: 10 6.935 1.825 -0.014 0.916 1.000 0.889 CB 0.908 Z: 19 26.701 1.948 0.828 0.898 0.944 0.833 CA 1.339 19 residues pruned to eliminate duplicates Z: 23 12.334 1.831 0.411 0.489 0.909 0.545 CB 1.132 22 residues pruned to eliminate duplicates Z: 20 21.595 1.937 0.910 0.543 0.895 0.632 CB 1.434 Z: 44 19.793 1.847 0.462 0.523 0.884 0.488 CB 1.236 39 residues pruned to eliminate duplicates Z: 8 8.919 1.709 0.516 0.780 0.857 0.714 CB 1.186 7 residues pruned to eliminate duplicates Z: 19 29.982 2.081 0.694 0.911 1.000 0.667 CA 1.420 19 residues pruned to eliminate duplicates Z: 14 23.607 1.970 0.730 0.932 0.923 0.615 CA 1.453 10 residues pruned to eliminate duplicates Z: 12 9.837 1.806 0.189 0.881 0.909 0.727 CB 1.101 12 residues pruned to eliminate duplicates Z: 30 20.446 1.994 0.526 0.519 0.828 0.414 CA 1.480 30 residues pruned to eliminate duplicates Z: 11 12.467 1.863 0.419 0.633 1.000 1.000 CB 1.315 11 residues pruned to eliminate duplicates Z: 19 29.982 1.992 0.760 0.871 1.000 0.833 CA 1.470 19 residues pruned to eliminate duplicates Z: 17 29.591 2.056 0.990 0.897 0.938 0.562 CB 1.381 16 residues pruned to eliminate duplicates Z: 14 23.651 1.993 0.626 0.925 1.000 0.692 CA 1.420 14 residues pruned to eliminate duplicates Z: 9 11.681 1.614 0.554 0.840 1.000 0.500 CB 1.229 9 residues pruned to eliminate duplicates Z: 16 32.805 2.121 0.634 0.921 1.000 0.333 CA 1.721 16 residues pruned to eliminate duplicates Z: 15 17.665 1.828 0.404 0.902 1.000 0.857 CA 1.312 14 residues pruned to eliminate duplicates Z: 15 21.713 1.916 0.644 0.919 1.000 0.786 CA 1.298 14 residues pruned to eliminate duplicates Z: 13 8.933 1.942 0.572 0.358 0.750 0.417 CA 1.311 13 residues pruned to eliminate duplicates Z: 21 12.942 1.766 0.682 0.426 0.850 0.600 CA 1.237 21 residues pruned to eliminate duplicates Z: 37 23.726 1.897 0.791 0.566 0.917 0.639 CB 1.191 36 residues pruned to eliminate duplicates Z: 23 13.041 1.850 0.249 0.501 0.909 0.636 CB 1.322 23 residues pruned to eliminate duplicates Z: 6 4.146 1.564 0.136 0.648 0.800 0.600 N 1.136 6 residues pruned to eliminate duplicates Z: 18 29.541 2.043 0.714 0.913 0.941 0.765 CA 1.539 18 residues pruned to eliminate duplicates Z: 17 28.739 2.128 0.653 0.940 1.000 0.500 CA 1.418 17 residues pruned to eliminate duplicates Z: 14 20.835 1.965 0.546 0.928 1.000 0.692 CA 1.332 14 residues pruned to eliminate duplicates Z: 11 12.178 1.857 0.241 0.908 1.000 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 19 32.421 2.100 0.880 0.916 1.000 0.611 CB 1.367 19 residues pruned to eliminate duplicates Z: 17 28.406 2.122 0.693 0.944 1.000 0.875 CA 1.369 17 residues pruned to eliminate duplicates Z: 12 17.454 1.917 0.414 0.860 1.000 0.727 CB 1.428 12 residues pruned to eliminate duplicates Z: 7 5.305 1.740 0.139 0.877 1.000 0.667 CB 0.793 7 residues pruned to eliminate duplicates Z: 12 17.905 2.117 0.479 0.917 1.000 0.727 CA 1.217 12 residues pruned to eliminate duplicates Z: 8 5.536 1.770 0.090 0.566 1.000 0.571 CA 1.017 7 residues pruned to eliminate duplicates Z: 50 19.895 1.805 0.496 0.457 0.878 0.592 CB 1.254 50 residues pruned to eliminate duplicates Z: 7 5.714 1.681 0.299 0.651 0.667 0.333 CB 1.392 7 residues pruned to eliminate duplicates Z: 9 7.702 1.696 0.807 0.364 0.750 0.750 CB 1.371 9 residues pruned to eliminate duplicates Z: 13 19.881 1.968 0.537 0.926 1.000 0.167 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 17.311 1.901 0.530 0.854 0.917 0.750 CA 1.384 13 residues pruned to eliminate duplicates Z: 20 37.407 1.981 1.219 0.957 1.000 0.421 CB 1.340 19 residues pruned to eliminate duplicates Z: 17 8.731 1.843 0.164 0.405 0.812 0.500 CB 1.384 17 residues pruned to eliminate duplicates Z: 11 6.177 1.690 0.209 0.349 0.900 0.300 CA 1.250 9 residues pruned to eliminate duplicates Z: 13 13.504 1.792 0.598 0.892 1.000 0.583 CB 0.978 13 residues pruned to eliminate duplicates Z: 20 22.195 2.028 0.523 0.848 0.947 0.789 CA 1.291 19 residues pruned to eliminate duplicates Z: 7 9.819 1.867 0.121 0.807 1.000 0.833 CB 1.466 7 residues pruned to eliminate duplicates Z: 8 5.425 1.598 0.148 0.403 1.000 0.429 CA 1.237 8 residues pruned to eliminate duplicates Z: 19 27.670 2.114 0.586 0.904 1.000 0.889 CA 1.385 19 residues pruned to eliminate duplicates Z: 7 7.424 1.430 0.725 0.640 0.833 0.667 CA 1.293 6 residues pruned to eliminate duplicates Z: 16 17.728 1.808 0.527 0.878 1.000 0.733 CA 1.204 16 residues pruned to eliminate duplicates Z: 19 32.105 2.006 0.813 0.909 1.000 0.500 CA 1.477 19 residues pruned to eliminate duplicates Z: 7 9.058 1.839 0.313 0.684 0.833 0.833 CA 1.553 Z: 10 10.608 1.966 0.288 0.501 0.889 0.667 CA 1.569 10 residues pruned to eliminate duplicates Z: 11 13.001 1.837 0.851 0.813 0.800 0.500 CA 1.152 11 residues pruned to eliminate duplicates Z: 33 15.679 1.863 0.378 0.579 0.844 0.688 CB 1.186 32 residues pruned to eliminate duplicates Z: 26 14.203 1.675 0.596 0.460 0.880 0.440 CB 1.258 26 residues pruned to eliminate duplicates Z: 19 27.437 2.064 0.856 0.883 0.889 0.333 CB 1.374 19 residues pruned to eliminate duplicates Z: 11 11.880 1.905 0.334 0.903 0.900 0.500 CB 1.171 11 residues pruned to eliminate duplicates Z: 18 18.960 2.026 0.376 0.886 1.000 0.824 CA 1.190 19 residues pruned to eliminate duplicates Z: 20 30.901 2.063 0.850 0.908 1.000 0.526 CA 1.319 20 residues pruned to eliminate duplicates Z: 12 13.038 1.822 0.440 0.935 1.000 0.818 CB 1.044 12 residues pruned to eliminate duplicates Z: 14 5.925 1.654 0.085 0.369 0.846 0.692 CA 1.246 14 residues pruned to eliminate duplicates Z: 13 8.887 1.848 0.503 0.482 0.833 0.583 CA 1.129 13 residues pruned to eliminate duplicates Z: 8 13.047 1.916 0.625 0.753 1.000 0.857 CB 1.264 8 residues pruned to eliminate duplicates Z: 12 10.703 1.732 0.258 0.669 0.909 0.727 CA 1.393 12 residues pruned to eliminate duplicates Z: 12 14.031 1.820 0.661 0.612 1.000 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 17 18.415 1.944 0.652 0.765 0.875 0.438 CA 1.295 17 residues pruned to eliminate duplicates Z: 13 12.107 2.008 -0.043 0.921 1.000 1.000 CA 1.280 13 residues pruned to eliminate duplicates Z: 12 9.344 1.868 0.912 0.460 0.727 0.364 CB 1.130 12 residues pruned to eliminate duplicates Z: 18 26.107 2.145 0.462 0.904 1.000 0.824 CA 1.438 18 residues pruned to eliminate duplicates Z: 13 11.744 1.812 0.384 0.895 0.917 0.750 CB 1.057 13 residues pruned to eliminate duplicates Z: 15 6.169 1.741 0.098 0.416 0.857 0.500 CA 1.099 15 residues pruned to eliminate duplicates Z: 15 13.671 1.973 0.644 0.779 0.786 0.571 CB 1.121 15 residues pruned to eliminate duplicates Z: 6 5.723 1.889 0.525 0.434 0.800 0.600 CA 1.189 6 residues pruned to eliminate duplicates Z: 16 22.532 1.759 0.798 0.855 1.000 0.400 CA 1.358 16 residues pruned to eliminate duplicates Z: 14 19.088 1.933 0.787 0.878 0.923 0.615 CA 1.205 14 residues pruned to eliminate duplicates Z: 31 20.779 1.906 0.771 0.541 0.833 0.600 CA 1.295 31 residues pruned to eliminate duplicates Z: 18 27.206 2.136 0.577 0.909 0.941 0.588 CA 1.477 18 residues pruned to eliminate duplicates Z: 18 38.133 2.061 1.006 0.886 1.000 0.529 CA 1.614 18 residues pruned to eliminate duplicates Z: 6 5.368 1.679 0.177 0.705 0.800 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 44 22.146 1.861 0.559 0.564 0.884 0.581 CB 1.238 44 residues pruned to eliminate duplicates Z: 12 11.833 1.829 0.661 0.526 1.000 0.455 CB 1.144 12 residues pruned to eliminate duplicates Z: 6 7.815 1.691 0.291 0.771 1.000 0.800 CB 1.259 6 residues pruned to eliminate duplicates Z: 19 24.353 1.957 0.587 0.913 1.000 0.889 CA 1.308 19 residues pruned to eliminate duplicates Z: 6 3.981 1.617 0.410 0.618 0.600 0.400 N 1.164 6 residues pruned to eliminate duplicates Z: 10 15.702 1.966 0.716 0.849 0.889 0.556 CA 1.294 10 residues pruned to eliminate duplicates Z: 30 19.623 1.987 0.591 0.549 0.862 0.448 CB 1.275 30 residues pruned to eliminate duplicates Z: 16 12.212 1.956 0.365 0.783 0.867 0.733 CB 1.062 16 residues pruned to eliminate duplicates Z: 22 16.799 1.832 0.626 0.598 0.905 0.667 CB 1.239 22 residues pruned to eliminate duplicates Z: 19 27.730 1.966 0.884 0.847 0.944 0.444 CB 1.386 19 residues pruned to eliminate duplicates Z: 9 5.155 1.932 -0.106 0.507 0.875 0.750 CB 1.197 9 residues pruned to eliminate duplicates Z: 14 9.132 1.694 0.664 0.508 0.846 0.462 CB 1.054 14 residues pruned to eliminate duplicates Z: 9 4.812 1.833 0.162 0.238 0.750 0.500 N 1.443 9 residues pruned to eliminate duplicates Z: 10 13.218 1.931 0.765 0.624 0.778 0.778 CA 1.479 10 residues pruned to eliminate duplicates Z: 11 16.768 1.913 0.495 0.865 1.000 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 19 26.449 1.986 0.641 0.903 0.889 0.500 CA 1.533 19 residues pruned to eliminate duplicates Z: 13 14.397 1.797 0.589 0.819 0.833 0.583 CB 1.324 13 residues pruned to eliminate duplicates Z: 15 18.107 1.927 0.837 0.820 0.929 0.714 CB 1.115 15 residues pruned to eliminate duplicates Z: 8 8.466 1.557 1.011 0.691 0.857 0.714 CB 1.001 Z: 9 7.946 1.793 0.263 0.540 0.875 0.625 CB 1.364 9 residues pruned to eliminate duplicates Z: 14 16.075 1.952 0.363 0.930 0.923 0.692 CA 1.269 14 residues pruned to eliminate duplicates Z: 19 28.099 2.002 0.751 0.872 0.889 0.611 CA 1.550 19 residues pruned to eliminate duplicates Z: 14 20.208 1.914 0.826 0.876 0.923 0.538 CB 1.263 14 residues pruned to eliminate duplicates Z: 7 5.485 1.800 0.182 0.533 0.833 0.833 CA 1.223 7 residues pruned to eliminate duplicates Z: 14 18.144 1.873 0.797 0.843 0.923 0.385 CB 1.206 14 residues pruned to eliminate duplicates Z: 11 13.203 1.901 0.356 0.920 1.000 0.900 CB 1.140 11 residues pruned to eliminate duplicates Z: 12 12.262 1.855 0.629 0.733 0.818 0.364 CB 1.214 12 residues pruned to eliminate duplicates Z: 13 10.884 1.792 0.357 0.907 1.000 0.833 CB 0.918 13 residues pruned to eliminate duplicates Z: 10 10.008 1.880 0.737 0.502 0.778 0.667 CB 1.311 10 residues pruned to eliminate duplicates Z: 12 11.984 1.959 0.844 0.477 0.818 0.455 CB 1.251 12 residues pruned to eliminate duplicates Z: 7 4.024 1.743 -0.449 0.894 1.000 0.833 CB 1.227 7 residues pruned to eliminate duplicates Z: 18 29.972 1.992 0.996 0.910 0.941 0.706 CA 1.378 18 residues pruned to eliminate duplicates Z: 15 13.300 1.791 0.533 0.882 0.929 0.571 CB 1.009 15 residues pruned to eliminate duplicates Z: 32 20.014 1.971 0.577 0.507 0.774 0.613 CA 1.484 32 residues pruned to eliminate duplicates Z: 17 8.377 1.775 0.707 0.329 0.625 0.188 CA 1.334 17 residues pruned to eliminate duplicates Z: 10 4.312 1.453 0.563 0.374 0.778 0.222 CB 0.932 Z: 19 19.041 1.973 0.538 0.822 0.944 0.833 CA 1.184 19 residues pruned to eliminate duplicates Z: 12 20.010 2.112 0.454 0.900 1.000 0.636 CA 1.404 12 residues pruned to eliminate duplicates Z: 7 3.787 1.432 0.360 0.663 1.000 0.667 CB 0.682 Z: 15 19.452 1.915 0.460 0.899 1.000 0.643 CA 1.328 16 residues pruned to eliminate duplicates Z: 12 5.012 1.604 0.435 0.412 0.727 0.455 CB 0.990 12 residues pruned to eliminate duplicates Z: 15 15.586 1.835 0.736 0.558 0.929 0.786 CB 1.331 15 residues pruned to eliminate duplicates Z: 9 9.038 1.686 0.491 0.740 0.875 0.875 CB 1.172 Z: 43 21.383 1.879 0.538 0.563 0.857 0.452 CB 1.253 43 residues pruned to eliminate duplicates Z: 12 13.379 1.817 0.541 0.621 1.000 0.636 CB 1.286 12 residues pruned to eliminate duplicates Z: 14 17.760 1.955 0.389 0.923 0.923 0.692 CB 1.381 14 residues pruned to eliminate duplicates Z: 6 3.148 1.572 0.391 0.476 0.600 0.400 N 1.100 Z: 8 2.537 1.696 0.111 0.834 1.000 0.714 CB 0.382 8 residues pruned to eliminate duplicates 6 1.918 1.200 0.288 0.380 0.800 0.400 N 0.788 ? Z: 17 20.578 2.025 0.918 0.648 0.938 0.688 CB 1.231 17 residues pruned to eliminate duplicates Z: 17 16.231 1.923 0.705 0.770 0.938 0.562 CB 1.039 17 residues pruned to eliminate duplicates Z: 26 17.024 1.898 0.440 0.632 0.880 0.680 CB 1.251 26 residues pruned to eliminate duplicates Z: 10 8.371 1.944 0.593 0.598 0.778 0.556 CB 1.055 10 residues pruned to eliminate duplicates Z: 8 10.336 1.724 0.499 0.764 0.857 0.714 CB 1.396 8 residues pruned to eliminate duplicates Z: 12 17.549 1.943 0.579 0.905 0.909 0.636 CB 1.350 12 residues pruned to eliminate duplicates Z: 11 8.529 1.791 0.381 0.469 0.900 0.600 CB 1.250 11 residues pruned to eliminate duplicates Z: 15 8.592 1.783 0.610 0.420 0.857 0.429 CB 1.014 15 residues pruned to eliminate duplicates Z: 6 7.902 1.360 0.659 0.817 1.000 0.600 C 1.190 6 residues pruned to eliminate duplicates Z: 52 24.200 1.839 0.599 0.551 0.902 0.549 CB 1.215 46 residues pruned to eliminate duplicates Z: 47 24.149 1.835 0.686 0.515 0.848 0.413 CB 1.336 47 residues pruned to eliminate duplicates 6 1.950 1.328 0.055 0.322 0.800 0.600 CB 0.946 ? Z: 6 9.974 1.793 0.564 0.644 1.000 0.800 N 1.391 8 residues pruned to eliminate duplicates Z: 6 5.534 1.778 0.162 0.629 0.800 0.800 CA 1.326 6 residues pruned to eliminate duplicates Z: 9 9.115 1.948 0.497 0.511 1.000 0.500 CA 1.093 7 residues pruned to eliminate duplicates Z: 9 6.531 1.813 0.232 0.601 0.875 0.875 CA 1.073 9 residues pruned to eliminate duplicates Z: 8 3.484 1.582 -0.112 0.522 0.857 0.571 CB 1.070 Z: 10 7.286 1.602 0.280 0.625 0.889 0.556 CB 1.184 11 residues pruned to eliminate duplicates Z: 14 16.980 1.922 0.451 0.856 1.000 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 6 8.987 1.536 0.496 0.860 1.000 1.000 CA 1.287 Z: 17 23.918 1.967 0.753 0.860 0.938 0.500 CB 1.360 17 residues pruned to eliminate duplicates Z: 21 12.319 1.781 0.287 0.623 0.900 0.750 CB 1.190 21 residues pruned to eliminate duplicates Z: 14 16.315 1.897 0.457 0.879 0.923 0.769 CA 1.286 14 residues pruned to eliminate duplicates Z: 6 4.295 1.653 -0.263 0.845 1.000 1.000 CA 1.172 6 residues pruned to eliminate duplicates Z: 6 7.148 1.949 0.358 0.575 0.800 0.400 CA 1.404 6 residues pruned to eliminate duplicates Z: 12 13.202 1.891 0.718 0.839 0.818 0.455 CB 1.119 12 residues pruned to eliminate duplicates Z: 7 8.281 1.915 0.329 0.751 0.833 0.500 CB 1.275 7 residues pruned to eliminate duplicates Z: 12 12.108 1.816 0.835 0.519 0.727 0.636 CA 1.479 12 residues pruned to eliminate duplicates Z: 7 10.811 1.894 0.341 0.827 1.000 0.833 CB 1.309 7 residues pruned to eliminate duplicates Z: 22 10.550 1.816 0.406 0.412 0.714 0.667 CB 1.385 24 residues pruned to eliminate duplicates Z: 12 12.682 1.809 0.470 0.938 1.000 0.636 CB 1.001 12 residues pruned to eliminate duplicates Z: 19 31.282 2.016 0.881 0.905 1.000 0.389 CB 1.384 19 residues pruned to eliminate duplicates Z: 18 33.705 2.076 0.801 0.915 1.000 0.647 CA 1.545 18 residues pruned to eliminate duplicates Z: 11 9.773 1.917 0.647 0.350 0.900 0.500 CA 1.280 11 residues pruned to eliminate duplicates Z: 8 5.746 1.662 0.034 0.684 0.857 0.714 CB 1.245 8 residues pruned to eliminate duplicates Z: 6 5.258 1.765 -0.017 0.730 1.000 1.000 CB 1.102 6 residues pruned to eliminate duplicates Z: 13 13.979 1.799 0.623 0.922 1.000 0.667 CB 0.972 13 residues pruned to eliminate duplicates Z: 6 6.100 1.770 0.395 0.605 1.000 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 14 16.969 1.834 0.861 0.800 0.923 0.538 CB 1.149 14 residues pruned to eliminate duplicates Z: 17 12.849 1.814 0.354 0.799 0.938 0.812 CA 1.074 17 residues pruned to eliminate duplicates Z: 21 20.451 1.847 0.715 0.661 0.900 0.700 CA 1.382 21 residues pruned to eliminate duplicates 6 1.727 1.174 0.068 0.518 1.000 0.600 CA 0.605 ? Z: 6 5.962 1.821 0.190 0.454 1.000 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 11 4.943 1.486 0.462 0.654 0.700 0.700 CB 0.891 11 residues pruned to eliminate duplicates Z: 11 15.544 1.932 0.680 0.861 0.900 0.400 CB 1.237 11 residues pruned to eliminate duplicates Z: 7 3.438 1.302 0.168 0.486 1.000 0.333 CB 0.936 6 1.566 1.311 0.192 0.309 0.800 0.400 CB 0.692 ? Z: 31 24.451 1.945 0.736 0.637 0.933 0.667 CB 1.246 31 residues pruned to eliminate duplicates Z: 10 10.776 1.836 0.764 0.411 0.889 0.889 CA 1.370 10 residues pruned to eliminate duplicates Z: 12 16.166 1.915 0.489 0.861 1.000 0.545 CB 1.256 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 20.520 1.908 0.904 0.610 0.870 0.696 CB 1.220 24 residues pruned to eliminate duplicates Z: 21 20.921 2.017 0.769 0.671 0.850 0.600 CB 1.317 21 residues pruned to eliminate duplicates Z: 32 23.055 1.998 0.508 0.579 0.968 0.581 CB 1.316 32 residues pruned to eliminate duplicates Z: 37 23.670 1.972 0.695 0.565 0.889 0.583 CB 1.247 37 residues pruned to eliminate duplicates Z: 25 22.068 1.950 0.913 0.647 0.875 0.458 CB 1.203 25 residues pruned to eliminate duplicates Z: 20 25.539 2.073 0.937 0.704 0.947 0.579 CB 1.279 27 residues pruned to eliminate duplicates Z: 13 22.469 2.043 1.093 0.862 0.917 0.583 CB 1.215 13 residues pruned to eliminate duplicates Z: 21 22.308 2.041 0.773 0.721 0.900 0.650 CB 1.255 21 residues pruned to eliminate duplicates Z: 24 24.580 2.042 0.767 0.637 0.913 0.696 CB 1.368 24 residues pruned to eliminate duplicates Z: 22 22.432 2.004 0.800 0.680 0.905 0.524 CB 1.271 21 residues pruned to eliminate duplicates Z: 14 14.344 2.023 0.546 0.814 0.846 0.615 CB 1.144 14 residues pruned to eliminate duplicates Z: 22 20.373 2.011 0.888 0.687 0.905 0.571 CB 1.091 22 residues pruned to eliminate duplicates Z: 25 19.564 1.980 0.830 0.594 0.833 0.500 CB 1.209 25 residues pruned to eliminate duplicates Z: 24 25.244 2.001 0.975 0.662 0.913 0.609 CB 1.256 24 residues pruned to eliminate duplicates Z: 31 25.461 2.030 0.651 0.586 0.900 0.567 CB 1.419 31 residues pruned to eliminate duplicates Z: 33 21.141 1.989 0.529 0.560 0.844 0.531 CB 1.374 33 residues pruned to eliminate duplicates Z: 27 18.373 1.959 0.638 0.558 0.846 0.423 CB 1.255 27 residues pruned to eliminate duplicates Z: 33 23.757 1.991 0.654 0.552 0.906 0.656 CB 1.338 33 residues pruned to eliminate duplicates Z: 14 10.377 1.979 0.240 0.418 0.923 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 33 24.405 1.990 0.635 0.561 0.906 0.594 CB 1.379 33 residues pruned to eliminate duplicates Z: 33 21.866 1.965 0.615 0.551 0.875 0.500 CB 1.325 33 residues pruned to eliminate duplicates Z: 33 23.479 1.963 0.653 0.558 0.938 0.562 CB 1.290 33 residues pruned to eliminate duplicates Z: 41 23.071 1.908 0.537 0.509 0.950 0.675 CB 1.298 33 residues pruned to eliminate duplicates Z: 7 2.511 1.422 0.431 0.237 0.833 0.667 CB 0.820 7 residues pruned to eliminate duplicates Z: 32 28.043 2.029 0.892 0.581 0.935 0.710 CB 1.298 33 residues pruned to eliminate duplicates Z: 8 10.701 1.786 0.393 0.802 1.000 0.429 CB 1.249 8 residues pruned to eliminate duplicates Z: 21 17.616 1.867 0.783 0.487 0.850 0.550 CB 1.411 21 residues pruned to eliminate duplicates Z: 20 15.246 1.882 0.421 0.481 0.947 0.579 CB 1.408 20 residues pruned to eliminate duplicates Z: 12 8.419 1.633 0.451 0.384 0.909 0.545 CB 1.333 12 residues pruned to eliminate duplicates Z: 21 16.972 1.888 0.613 0.453 0.900 0.500 CA 1.454 21 residues pruned to eliminate duplicates Z: 20 13.234 1.924 0.550 0.442 0.737 0.526 CB 1.466 20 residues pruned to eliminate duplicates Z: 26 14.946 1.785 0.712 0.431 0.800 0.360 CA 1.314 26 residues pruned to eliminate duplicates Z: 22 16.774 1.917 0.559 0.455 0.905 0.571 CB 1.418 22 residues pruned to eliminate duplicates Z: 20 17.527 1.925 0.582 0.488 0.895 0.684 CB 1.493 20 residues pruned to eliminate duplicates Z: 20 17.488 1.948 0.708 0.495 0.842 0.579 CB 1.438 20 residues pruned to eliminate duplicates Z: 20 17.040 1.952 0.649 0.511 0.842 0.579 CB 1.426 20 residues pruned to eliminate duplicates Z: 11 12.722 1.905 0.991 0.553 0.800 0.800 CA 1.260 11 residues pruned to eliminate duplicates Z: 15 13.913 1.915 0.715 0.468 0.786 0.643 CB 1.489 15 residues pruned to eliminate duplicates Z: 20 20.477 1.947 0.760 0.512 0.895 0.579 CB 1.514 20 residues pruned to eliminate duplicates Z: 13 14.395 1.793 0.859 0.492 0.917 0.750 CB 1.370 13 residues pruned to eliminate duplicates Z: 10 16.668 2.024 0.959 0.603 0.889 0.778 CA 1.429 10 residues pruned to eliminate duplicates Z: 11 11.402 1.906 0.861 0.520 0.800 0.800 CA 1.247 11 residues pruned to eliminate duplicates Z: 27 16.977 1.822 0.731 0.570 0.808 0.423 CB 1.221 27 residues pruned to eliminate duplicates Z: 21 15.513 1.867 0.633 0.504 0.800 0.550 CB 1.417 21 residues pruned to eliminate duplicates Z: 31 23.239 1.919 0.526 0.613 0.967 0.567 CB 1.347 31 residues pruned to eliminate duplicates Z: 62 29.772 1.921 0.531 0.588 0.852 0.525 CA 1.398 62 residues pruned to eliminate duplicates Z: 46 26.060 1.909 0.574 0.582 0.933 0.556 CB 1.281 46 residues pruned to eliminate duplicates Z: 70 33.325 1.909 0.490 0.599 0.942 0.638 CB 1.363 70 residues pruned to eliminate duplicates Z: 62 31.890 1.927 0.637 0.589 0.836 0.590 CB 1.422 62 residues pruned to eliminate duplicates Z: 72 33.486 1.881 0.589 0.553 0.915 0.662 CB 1.379 72 residues pruned to eliminate duplicates Z: 27 17.500 1.907 0.494 0.556 0.923 0.462 CB 1.236 27 residues pruned to eliminate duplicates Z: 60 31.383 1.940 0.514 0.602 0.898 0.644 CA 1.405 60 residues pruned to eliminate duplicates Z: 47 26.580 1.935 0.509 0.587 0.870 0.587 CA 1.420 47 residues pruned to eliminate duplicates Z: 35 20.185 1.840 0.653 0.569 0.853 0.441 CB 1.247 35 residues pruned to eliminate duplicates Z: 37 20.531 1.862 0.565 0.591 0.861 0.472 CB 1.250 37 residues pruned to eliminate duplicates Z: 46 27.887 1.909 0.632 0.579 0.933 0.489 CB 1.325 46 residues pruned to eliminate duplicates Z: 57 22.993 1.836 0.665 0.500 0.821 0.482 CB 1.223 57 residues pruned to eliminate duplicates Z: 72 34.716 1.916 0.610 0.580 0.887 0.465 CB 1.393 72 residues pruned to eliminate duplicates Z: 71 34.634 1.920 0.571 0.585 0.900 0.471 CB 1.406 71 residues pruned to eliminate duplicates Z: 65 27.798 1.851 0.613 0.478 0.891 0.484 CB 1.337 65 residues pruned to eliminate duplicates Z: 67 35.297 1.947 0.621 0.588 0.894 0.530 CB 1.415 67 residues pruned to eliminate duplicates Z: 32 17.577 1.840 0.360 0.534 0.935 0.355 CB 1.304 32 residues pruned to eliminate duplicates Z: 74 29.528 1.887 0.533 0.581 0.836 0.521 CB 1.322 74 residues pruned to eliminate duplicates Z: 52 22.429 1.874 0.544 0.526 0.843 0.451 CB 1.254 52 residues pruned to eliminate duplicates Z: 34 16.785 1.822 0.395 0.531 0.909 0.455 CB 1.227 34 residues pruned to eliminate duplicates Z: 31 18.562 1.894 0.465 0.530 0.900 0.467 CB 1.317 31 residues pruned to eliminate duplicates Z: 18 11.933 1.876 0.353 0.429 0.882 0.412 CA 1.390 18 residues pruned to eliminate duplicates Z: 31 16.272 1.927 0.463 0.470 0.867 0.567 CA 1.253 31 residues pruned to eliminate duplicates Z: 18 10.012 1.891 0.402 0.341 0.824 0.353 CA 1.322 18 residues pruned to eliminate duplicates Z: 17 10.115 1.824 0.432 0.394 0.812 0.438 CA 1.334 17 residues pruned to eliminate duplicates Z: 13 11.091 1.988 0.263 0.495 0.917 0.667 CA 1.398 13 residues pruned to eliminate duplicates Z: 55 22.624 1.836 0.554 0.500 0.852 0.407 CB 1.266 55 residues pruned to eliminate duplicates Z: 48 29.540 1.957 0.505 0.635 0.936 0.489 CB 1.377 48 residues pruned to eliminate duplicates Z: 32 16.961 1.915 0.440 0.477 0.871 0.484 CA 1.298 32 residues pruned to eliminate duplicates Z: 19 19.378 1.920 0.802 0.576 0.944 0.556 CA 1.299 19 residues pruned to eliminate duplicates Z: 47 32.865 1.987 0.625 0.627 0.935 0.696 CA 1.424 49 residues pruned to eliminate duplicates Z: 6 5.450 1.821 0.700 0.290 0.800 0.600 CA 1.246 6 residues pruned to eliminate duplicates Z: 19 22.229 1.926 0.915 0.582 0.944 0.611 CB 1.390 19 residues pruned to eliminate duplicates Z: 47 35.306 1.999 0.688 0.651 0.957 0.609 CA 1.401 47 residues pruned to eliminate duplicates Z: 19 23.926 1.965 0.773 0.575 1.000 0.611 CA 1.506 19 residues pruned to eliminate duplicates Z: 19 21.578 1.956 0.945 0.559 0.889 0.667 CA 1.420 19 residues pruned to eliminate duplicates Z: 19 21.787 1.940 0.902 0.571 0.889 0.611 CA 1.462 19 residues pruned to eliminate duplicates Z: 17 18.199 1.935 0.773 0.566 0.812 0.562 CB 1.530 17 residues pruned to eliminate duplicates Z: 23 20.517 1.900 0.619 0.595 0.909 0.545 CB 1.429 23 residues pruned to eliminate duplicates Z: 20 19.317 1.852 0.788 0.522 0.947 0.579 CA 1.382 20 residues pruned to eliminate duplicates Z: 24 23.419 1.901 0.746 0.563 0.957 0.478 CB 1.447 24 residues pruned to eliminate duplicates Z: 18 24.874 1.995 0.921 0.610 0.941 0.588 CA 1.506 18 residues pruned to eliminate duplicates Z: 24 17.221 1.846 0.812 0.434 0.870 0.435 CA 1.322 24 residues pruned to eliminate duplicates Z: 20 21.217 1.909 0.902 0.574 0.947 0.789 CA 1.317 20 residues pruned to eliminate duplicates Z: 21 21.877 1.891 0.802 0.505 1.000 0.550 CA 1.428 21 residues pruned to eliminate duplicates Z: 47 35.902 2.005 0.619 0.647 1.000 0.652 CA 1.421 47 residues pruned to eliminate duplicates Z: 47 36.826 1.985 0.726 0.649 0.978 0.696 CA 1.409 47 residues pruned to eliminate duplicates Z: 47 29.002 1.962 0.548 0.661 0.891 0.674 CB 1.360 47 residues pruned to eliminate duplicates Z: 41 32.845 2.016 0.705 0.682 0.925 0.750 CA 1.382 41 residues pruned to eliminate duplicates Z: 77 37.783 1.956 0.598 0.628 0.908 0.658 CB 1.354 45 residues pruned to eliminate duplicates Z: 21 24.485 2.069 0.605 0.822 0.950 0.800 CA 1.313 21 residues pruned to eliminate duplicates Z: 33 20.047 1.954 0.351 0.609 0.938 0.594 CB 1.292 33 residues pruned to eliminate duplicates Z: 31 21.688 2.045 0.382 0.630 0.900 0.633 CB 1.378 31 residues pruned to eliminate duplicates Z: 28 24.204 2.005 0.433 0.735 0.963 0.704 CA 1.363 28 residues pruned to eliminate duplicates Z: 30 24.311 1.953 0.674 0.638 0.931 0.621 CA 1.303 30 residues pruned to eliminate duplicates Z: 27 29.705 2.091 0.669 0.721 0.962 0.692 CB 1.422 27 residues pruned to eliminate duplicates Z: 30 28.403 2.019 0.712 0.691 0.897 0.552 CB 1.428 30 residues pruned to eliminate duplicates Z: 44 32.915 2.029 0.655 0.604 0.953 0.605 CA 1.420 44 residues pruned to eliminate duplicates Z: 27 27.220 2.037 0.556 0.753 0.962 0.615 CA 1.397 27 residues pruned to eliminate duplicates Z: 32 20.460 1.974 0.488 0.628 0.839 0.452 CB 1.322 32 residues pruned to eliminate duplicates Z: 33 25.192 1.974 0.565 0.620 0.906 0.469 CB 1.420 33 residues pruned to eliminate duplicates Z: 32 21.353 1.921 0.640 0.636 0.806 0.419 CB 1.328 32 residues pruned to eliminate duplicates Z: 31 26.261 1.952 0.708 0.659 0.900 0.533 CB 1.379 31 residues pruned to eliminate duplicates Z: 30 25.244 1.975 0.664 0.619 0.966 0.448 CB 1.320 30 residues pruned to eliminate duplicates Z: 29 26.549 2.033 0.641 0.675 0.964 0.571 CB 1.328 29 residues pruned to eliminate duplicates Z: 36 22.949 1.942 0.648 0.596 0.800 0.371 CB 1.383 36 residues pruned to eliminate duplicates Z: 35 28.380 1.973 0.734 0.584 0.941 0.471 CB 1.395 35 residues pruned to eliminate duplicates Z: 30 26.651 2.035 0.677 0.643 0.897 0.552 CB 1.416 30 residues pruned to eliminate duplicates Z: 47 40.495 2.023 0.766 0.662 1.000 0.630 CA 1.438 47 residues pruned to eliminate duplicates Z: 25 31.624 2.093 0.696 0.749 1.000 0.625 CB 1.456 25 residues pruned to eliminate duplicates Z: 34 23.193 1.931 0.691 0.585 0.848 0.394 CA 1.342 34 residues pruned to eliminate duplicates Z: 45 26.640 1.933 0.725 0.509 0.886 0.409 CB 1.347 45 residues pruned to eliminate duplicates Z: 50 32.624 1.960 0.737 0.560 0.918 0.388 CB 1.406 50 residues pruned to eliminate duplicates Z: 28 27.912 2.027 0.587 0.700 0.963 0.481 CB 1.446 28 residues pruned to eliminate duplicates Z: 49 34.055 1.957 0.684 0.660 0.917 0.583 CB 1.403 49 residues pruned to eliminate duplicates Z: 19 31.526 2.002 0.903 0.866 1.000 0.500 CA 1.428 19 residues pruned to eliminate duplicates Z: 18 32.405 2.016 0.923 0.829 1.000 0.588 CA 1.526 18 residues pruned to eliminate duplicates Z: 22 24.071 1.915 0.793 0.671 0.905 0.429 CA 1.443 22 residues pruned to eliminate duplicates Z: 23 21.774 1.939 0.782 0.635 0.864 0.545 CA 1.370 23 residues pruned to eliminate duplicates Z: 18 34.060 2.123 0.894 0.860 0.941 0.588 CA 1.605 18 residues pruned to eliminate duplicates Z: 18 39.036 2.090 1.094 0.880 1.000 0.647 CA 1.568 18 residues pruned to eliminate duplicates Z: 19 30.375 2.060 0.898 0.825 0.889 0.500 CA 1.555 19 residues pruned to eliminate duplicates Z: 20 29.021 2.023 0.874 0.746 0.947 0.579 CA 1.487 20 residues pruned to eliminate duplicates Z: 18 31.036 2.107 0.751 0.874 0.941 0.647 CA 1.578 18 residues pruned to eliminate duplicates Z: 19 24.852 2.013 0.734 0.765 0.889 0.389 CA 1.492 19 residues pruned to eliminate duplicates Z: 17 36.476 2.074 1.043 0.883 1.000 0.750 CA 1.557 17 residues pruned to eliminate duplicates Z: 35 26.812 1.999 0.555 0.599 0.912 0.529 CA 1.476 35 residues pruned to eliminate duplicates Z: 19 27.808 1.979 0.854 0.795 0.944 0.556 CA 1.460 19 residues pruned to eliminate duplicates Z: 18 37.891 2.106 0.919 0.935 1.000 0.588 CA 1.584 18 residues pruned to eliminate duplicates Z: 24 24.019 1.927 0.905 0.666 0.826 0.522 CB 1.415 24 residues pruned to eliminate duplicates Z: 23 16.309 1.846 0.431 0.579 0.955 0.636 CB 1.278 23 residues pruned to eliminate duplicates Z: 8 6.227 1.618 0.203 0.562 1.000 0.857 CA 1.140 8 residues pruned to eliminate duplicates Z: 11 12.666 1.966 0.385 0.553 0.900 0.700 CA 1.551 11 residues pruned to eliminate duplicates Z: 24 14.035 1.820 0.358 0.499 0.957 0.652 CB 1.239 24 residues pruned to eliminate duplicates Z: 23 15.396 1.796 0.422 0.492 0.955 0.773 CB 1.357 23 residues pruned to eliminate duplicates Z: 12 8.670 1.801 0.136 0.551 1.000 0.818 CA 1.215 12 residues pruned to eliminate duplicates Z: 23 17.837 1.908 0.461 0.565 0.955 0.591 CB 1.342 23 residues pruned to eliminate duplicates Z: 23 18.297 1.909 0.498 0.537 0.955 0.727 CB 1.379 23 residues pruned to eliminate duplicates Z: 12 7.569 1.785 0.154 0.484 1.000 0.636 CA 1.126 12 residues pruned to eliminate duplicates Z: 23 15.770 1.896 0.332 0.501 0.955 0.636 CB 1.394 23 residues pruned to eliminate duplicates Z: 35 18.187 1.869 0.450 0.489 0.912 0.588 CB 1.276 35 residues pruned to eliminate duplicates Z: 13 11.883 1.721 0.655 0.575 1.000 0.667 CB 1.121 13 residues pruned to eliminate duplicates Z: 12 13.076 1.870 0.503 0.596 1.000 0.545 CB 1.279 12 residues pruned to eliminate duplicates Z: 22 17.386 1.921 0.496 0.505 0.952 0.714 CB 1.380 22 residues pruned to eliminate duplicates Z: 11 12.993 1.873 0.556 0.604 1.000 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 22 17.669 1.907 0.488 0.525 0.905 0.667 CB 1.465 22 residues pruned to eliminate duplicates Z: 13 12.253 1.783 0.758 0.506 0.917 0.667 CB 1.223 13 residues pruned to eliminate duplicates Z: 12 14.907 1.907 0.696 0.589 1.000 0.727 CB 1.276 12 residues pruned to eliminate duplicates Z: 22 15.985 1.918 0.323 0.504 0.952 0.810 CB 1.437 22 residues pruned to eliminate duplicates Z: 11 8.945 1.850 0.398 0.570 0.900 0.600 CB 1.136 11 residues pruned to eliminate duplicates Z: 16 8.418 1.833 0.735 0.366 0.667 0.400 CB 1.184 16 residues pruned to eliminate duplicates Z: 15 9.183 1.891 0.711 0.371 0.786 0.429 CB 1.108 15 residues pruned to eliminate duplicates Z: 42 18.401 1.825 0.487 0.484 0.878 0.512 CB 1.226 42 residues pruned to eliminate duplicates Z: 23 14.209 1.851 0.579 0.501 0.909 0.455 CB 1.139 23 residues pruned to eliminate duplicates Z: 26 18.290 1.940 0.464 0.618 0.880 0.600 CA 1.310 27 residues pruned to eliminate duplicates Z: 6 5.297 1.605 0.347 0.454 1.000 0.200 CB 1.148 6 residues pruned to eliminate duplicates Z: 34 20.411 1.878 0.538 0.616 0.879 0.606 CB 1.254 30 residues pruned to eliminate duplicates Z: 17 18.797 1.935 0.473 0.794 1.000 0.875 CA 1.274 21 residues pruned to eliminate duplicates Z: 17 19.735 1.952 0.546 0.796 0.938 0.875 CA 1.346 17 residues pruned to eliminate duplicates Z: 34 17.984 1.815 0.418 0.602 0.909 0.576 CA 1.214 34 residues pruned to eliminate duplicates Z: 23 13.081 1.871 0.420 0.485 0.818 0.545 CB 1.302 23 residues pruned to eliminate duplicates Z: 53 24.625 1.916 0.485 0.539 0.865 0.577 CB 1.335 53 residues pruned to eliminate duplicates Z: 31 23.029 1.885 0.630 0.596 0.967 0.567 CA 1.292 18 residues pruned to eliminate duplicates Z: 15 19.023 1.924 0.476 0.912 1.000 0.786 CA 1.268 15 residues pruned to eliminate duplicates Z: 22 17.016 1.821 0.637 0.652 0.905 0.667 CA 1.195 22 residues pruned to eliminate duplicates Z: 45 25.801 1.879 0.675 0.595 0.864 0.591 CB 1.307 45 residues pruned to eliminate duplicates Z: 19 16.438 1.780 0.682 0.698 0.944 0.556 CA 1.144 19 residues pruned to eliminate duplicates Z: 15 18.404 1.884 0.818 0.828 0.857 0.357 CB 1.262 15 residues pruned to eliminate duplicates Z: 32 21.340 1.907 0.743 0.598 0.839 0.484 CB 1.252 32 residues pruned to eliminate duplicates Z: 21 19.124 1.784 0.740 0.608 0.950 0.600 CA 1.309 21 residues pruned to eliminate duplicates Z: 24 17.347 1.812 0.680 0.607 0.913 0.609 CA 1.176 24 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 30 B: 71 C: 25 D: 79 CC for partial structure against native data = 43.22 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.295, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.339, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.402, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.406, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.409, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.412, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.415, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.417, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.418, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1490 peaks > 0.5 sigma used to seed fragment search Space for about 224 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.658 1.823 0.096 0.498 0.800 0.600 CB 1.026 B: 12 15.774 1.890 0.726 0.820 0.818 0.545 CB 1.350 C: 34 23.924 1.961 0.789 0.556 0.939 0.606 CB 1.196 6 residues pruned to eliminate duplicates D: 13 12.484 1.804 0.544 0.847 0.917 0.750 CA 1.048 13 residues pruned to eliminate duplicates E: 15 11.140 1.866 0.468 0.843 0.857 0.643 CB 0.944 15 residues pruned to eliminate duplicates F: 8 10.563 1.924 0.436 0.853 0.857 0.571 CB 1.247 8 residues pruned to eliminate duplicates G: 10 17.077 2.013 0.735 0.847 0.889 0.667 CA 1.361 H: 18 28.912 1.963 0.712 0.898 1.000 0.412 CA 1.492 I: 18 33.469 2.056 0.916 0.919 1.000 0.529 CA 1.453 18 residues pruned to eliminate duplicates J: 19 13.841 1.915 0.372 0.716 0.889 0.833 CB 1.149 19 residues pruned to eliminate duplicates K: 53 26.804 1.941 0.500 0.599 0.865 0.654 CB 1.343 12 residues pruned to eliminate duplicates L: 19 26.028 1.980 0.640 0.882 0.944 0.667 CA 1.448 19 residues pruned to eliminate duplicates M: 19 23.081 2.004 0.687 0.860 0.833 0.500 CA 1.420 19 residues pruned to eliminate duplicates N: 15 15.238 1.958 0.304 0.895 0.929 0.929 CA 1.231 8 residues pruned to eliminate duplicates O: 11 12.519 2.051 0.580 0.660 0.900 0.600 CB 1.170 12 residues pruned to eliminate duplicates P: 12 12.383 1.861 0.438 0.522 0.909 0.727 CB 1.501 Q: 19 25.312 2.068 0.486 0.900 1.000 0.778 CA 1.386 17 residues pruned to eliminate duplicates R: 14 16.502 1.861 0.571 0.872 1.000 0.692 CA 1.141 14 residues pruned to eliminate duplicates S: 19 26.321 2.048 0.599 0.885 1.000 0.667 CB 1.368 19 residues pruned to eliminate duplicates T: 31 24.361 2.037 0.677 0.596 0.900 0.633 CB 1.320 33 residues pruned to eliminate duplicates U: 15 14.494 1.868 0.876 0.417 0.857 0.643 CB 1.406 V: 51 20.961 1.851 0.446 0.476 0.860 0.580 CB 1.319 15 residues pruned to eliminate duplicates W: 33 17.188 1.828 0.388 0.499 0.969 0.406 CB 1.237 31 residues pruned to eliminate duplicates X: 20 25.760 1.926 0.681 0.877 1.000 0.632 CA 1.326 20 residues pruned to eliminate duplicates Y: 20 24.047 2.023 0.456 0.911 1.000 0.842 CA 1.327 20 residues pruned to eliminate duplicates Z: 19 33.667 2.076 0.969 0.910 1.000 0.611 CB 1.377 19 residues pruned to eliminate duplicates Z: 20 34.617 2.015 1.099 0.907 0.947 0.421 CB 1.408 19 residues pruned to eliminate duplicates Z: 20 18.719 1.944 0.686 0.555 0.895 0.684 CB 1.388 20 residues pruned to eliminate duplicates Z: 7 9.086 1.887 0.407 0.774 0.833 0.500 CB 1.316 7 residues pruned to eliminate duplicates Z: 9 9.035 1.658 0.307 0.813 0.875 0.500 CB 1.283 9 residues pruned to eliminate duplicates Z: 19 21.169 1.982 0.866 0.576 0.833 0.611 CB 1.504 19 residues pruned to eliminate duplicates Z: 19 22.262 1.959 0.528 0.862 0.944 0.778 CA 1.362 19 residues pruned to eliminate duplicates Z: 9 8.265 1.814 0.858 0.593 0.875 0.500 CB 0.907 9 residues pruned to eliminate duplicates Z: 19 24.403 1.952 0.432 0.915 1.000 0.944 CA 1.454 19 residues pruned to eliminate duplicates Z: 19 25.288 2.079 0.550 0.890 0.944 0.611 CB 1.409 19 residues pruned to eliminate duplicates Z: 19 39.093 2.084 1.193 0.918 1.000 0.556 CA 1.422 20 residues pruned to eliminate duplicates Z: 19 24.506 2.013 0.700 0.926 0.944 0.667 CA 1.253 19 residues pruned to eliminate duplicates Z: 50 20.943 1.848 0.451 0.490 0.878 0.551 CB 1.284 50 residues pruned to eliminate duplicates Z: 9 13.185 2.075 0.725 0.630 0.875 0.750 CA 1.317 9 residues pruned to eliminate duplicates Z: 11 12.155 1.722 0.683 0.844 0.900 0.600 CA 1.096 11 residues pruned to eliminate duplicates Z: 30 13.455 1.883 0.455 0.459 0.724 0.345 CB 1.314 30 residues pruned to eliminate duplicates Z: 15 20.606 1.898 0.578 0.918 1.000 0.643 CA 1.296 15 residues pruned to eliminate duplicates Z: 12 23.596 1.957 0.899 0.818 1.000 0.636 CB 1.452 13 residues pruned to eliminate duplicates Z: 19 30.573 1.955 0.779 0.878 1.000 0.389 CA 1.503 18 residues pruned to eliminate duplicates Z: 19 18.595 1.941 0.775 0.555 0.889 0.667 CB 1.357 19 residues pruned to eliminate duplicates Z: 18 25.839 2.032 0.492 0.917 1.000 0.882 CA 1.459 18 residues pruned to eliminate duplicates Z: 45 34.366 2.006 0.629 0.693 0.932 0.636 CB 1.426 41 residues pruned to eliminate duplicates Z: 20 28.340 2.000 1.022 0.889 0.895 0.632 CA 1.293 20 residues pruned to eliminate duplicates Z: 32 21.906 2.015 0.764 0.571 0.903 0.419 CB 1.143 32 residues pruned to eliminate duplicates Z: 35 20.242 1.810 0.586 0.555 0.941 0.529 CB 1.217 35 residues pruned to eliminate duplicates Z: 12 9.263 1.651 0.305 0.887 1.000 0.909 CB 0.935 12 residues pruned to eliminate duplicates Z: 14 23.855 1.957 0.699 0.926 1.000 0.615 CA 1.396 14 residues pruned to eliminate duplicates Z: 14 21.039 1.929 0.636 0.926 0.923 0.538 CA 1.405 14 residues pruned to eliminate duplicates Z: 7 10.985 1.873 0.306 0.812 1.000 1.000 CB 1.397 7 residues pruned to eliminate duplicates Z: 7 10.121 1.892 0.424 0.771 0.833 0.500 CB 1.448 7 residues pruned to eliminate duplicates Z: 12 9.519 1.667 0.326 0.900 1.000 0.909 CB 0.927 12 residues pruned to eliminate duplicates Z: 15 19.266 1.850 0.587 0.896 1.000 0.786 CA 1.257 15 residues pruned to eliminate duplicates Z: 6 6.073 1.637 0.044 0.749 1.000 0.600 CA 1.272 Z: 8 5.646 1.727 0.203 0.752 0.857 0.714 CB 0.957 8 residues pruned to eliminate duplicates Z: 21 14.427 1.858 0.235 0.511 0.950 0.600 CB 1.464 12 residues pruned to eliminate duplicates Z: 8 6.541 1.781 -0.050 0.690 1.000 0.429 CA 1.228 6 residues pruned to eliminate duplicates Z: 17 18.949 2.032 0.452 0.882 0.750 0.438 CA 1.549 17 residues pruned to eliminate duplicates Z: 21 17.688 1.863 0.858 0.546 0.850 0.600 CB 1.285 21 residues pruned to eliminate duplicates Z: 22 16.757 1.901 0.457 0.513 0.952 0.619 CB 1.368 21 residues pruned to eliminate duplicates Z: 7 5.502 1.493 0.492 0.441 0.833 0.667 CA 1.286 7 residues pruned to eliminate duplicates Z: 21 17.071 1.874 0.447 0.553 0.950 0.700 CB 1.407 21 residues pruned to eliminate duplicates Z: 22 12.592 1.804 0.408 0.503 0.810 0.619 CB 1.333 22 residues pruned to eliminate duplicates Z: 20 27.497 1.974 0.686 0.923 1.000 0.684 CA 1.332 20 residues pruned to eliminate duplicates Z: 17 9.943 1.967 0.101 0.445 0.875 0.562 CA 1.388 17 residues pruned to eliminate duplicates Z: 7 8.076 1.831 0.011 0.841 1.000 0.833 CB 1.329 7 residues pruned to eliminate duplicates Z: 13 13.152 1.901 0.371 0.826 0.917 0.583 CB 1.199 13 residues pruned to eliminate duplicates Z: 8 7.008 1.707 0.375 0.870 1.000 0.714 CB 0.824 8 residues pruned to eliminate duplicates Z: 15 15.746 1.840 1.023 0.757 0.857 0.857 CB 1.049 15 residues pruned to eliminate duplicates Z: 11 8.984 1.825 0.393 0.425 0.900 0.600 CA 1.343 11 residues pruned to eliminate duplicates Z: 6 5.035 1.683 0.157 0.692 1.000 0.200 CB 0.970 6 residues pruned to eliminate duplicates Z: 14 14.245 1.935 0.172 0.925 1.000 0.923 CA 1.222 14 residues pruned to eliminate duplicates Z: 9 8.293 1.851 0.162 0.667 1.000 0.750 CB 1.169 9 residues pruned to eliminate duplicates Z: 14 10.481 1.882 0.642 0.449 0.769 0.462 CB 1.288 14 residues pruned to eliminate duplicates Z: 9 3.929 1.668 0.065 0.427 0.750 0.500 CB 1.125 9 residues pruned to eliminate duplicates Z: 12 14.899 1.844 0.621 0.825 1.000 0.636 CA 1.135 12 residues pruned to eliminate duplicates Z: 20 34.601 1.986 1.158 0.890 0.947 0.579 CA 1.407 20 residues pruned to eliminate duplicates Z: 12 6.184 1.743 0.046 0.406 0.818 0.545 CB 1.380 12 residues pruned to eliminate duplicates Z: 13 19.812 2.011 0.709 0.874 1.000 0.667 CB 1.211 13 residues pruned to eliminate duplicates Z: 19 23.890 2.064 0.416 0.897 1.000 0.833 CB 1.379 19 residues pruned to eliminate duplicates Z: 18 25.626 2.054 0.615 0.879 0.941 0.706 CA 1.443 18 residues pruned to eliminate duplicates Z: 12 18.716 2.005 0.795 0.894 1.000 0.545 CB 1.125 12 residues pruned to eliminate duplicates Z: 19 28.415 2.035 0.826 0.931 1.000 0.500 CB 1.260 19 residues pruned to eliminate duplicates Z: 19 22.553 2.023 0.416 0.918 1.000 0.889 CA 1.310 19 residues pruned to eliminate duplicates Z: 17 23.186 1.890 0.945 0.862 0.875 0.500 CA 1.324 17 residues pruned to eliminate duplicates Z: 51 22.316 1.831 0.640 0.509 0.880 0.600 CB 1.184 51 residues pruned to eliminate duplicates Z: 11 11.393 1.875 0.654 0.610 0.900 0.800 CA 1.162 11 residues pruned to eliminate duplicates Z: 18 28.360 2.086 0.829 0.904 0.941 0.647 CB 1.364 18 residues pruned to eliminate duplicates Z: 10 12.268 1.988 0.573 0.580 0.889 0.556 CB 1.361 10 residues pruned to eliminate duplicates Z: 20 18.732 1.871 0.408 0.852 1.000 0.632 CA 1.207 20 residues pruned to eliminate duplicates Z: 13 15.169 1.861 0.532 0.580 1.000 0.583 CB 1.423 13 residues pruned to eliminate duplicates Z: 7 3.583 1.561 0.244 0.454 0.667 0.500 O 1.184 Z: 7 4.311 1.471 0.407 0.671 0.667 0.667 N 1.089 Z: 20 23.266 1.969 0.636 0.865 0.947 0.684 CA 1.282 20 residues pruned to eliminate duplicates Z: 11 15.153 1.990 0.538 0.841 0.900 0.400 CB 1.297 11 residues pruned to eliminate duplicates Z: 9 16.326 2.033 0.898 0.891 0.875 0.500 CB 1.229 9 residues pruned to eliminate duplicates Z: 18 8.664 1.829 0.226 0.492 0.765 0.647 CA 1.235 18 residues pruned to eliminate duplicates Z: 8 8.102 1.710 0.059 0.866 1.000 0.857 CB 1.239 8 residues pruned to eliminate duplicates Z: 6 6.301 1.974 0.100 0.649 0.800 0.600 CB 1.412 6 residues pruned to eliminate duplicates Z: 12 13.134 1.822 0.637 0.614 1.000 0.636 CB 1.192 11 residues pruned to eliminate duplicates Z: 19 25.916 1.950 0.698 0.875 1.000 0.611 CB 1.342 19 residues pruned to eliminate duplicates Z: 12 16.512 2.042 0.409 0.889 1.000 0.909 CA 1.245 12 residues pruned to eliminate duplicates Z: 10 7.048 1.517 0.295 0.680 1.000 0.667 CB 1.014 10 residues pruned to eliminate duplicates Z: 14 25.284 1.966 0.774 0.938 1.000 0.769 CA 1.399 14 residues pruned to eliminate duplicates Z: 12 8.462 1.961 0.592 0.438 0.636 0.273 CB 1.368 12 residues pruned to eliminate duplicates Z: 10 4.010 1.591 0.125 0.363 0.889 0.556 CB 0.973 10 residues pruned to eliminate duplicates Z: 8 9.745 1.931 0.620 0.627 0.857 0.714 CB 1.218 8 residues pruned to eliminate duplicates Z: 9 8.458 1.756 0.475 0.904 0.875 0.750 CB 0.940 9 residues pruned to eliminate duplicates Z: 10 6.650 1.569 0.457 0.573 0.889 0.778 C 1.017 9 residues pruned to eliminate duplicates Z: 13 14.121 1.697 0.956 0.799 0.833 0.417 CB 1.134 13 residues pruned to eliminate duplicates Z: 6 7.851 1.647 0.613 0.718 1.000 0.600 CB 1.084 6 residues pruned to eliminate duplicates Z: 17 31.070 2.043 0.857 0.905 1.000 0.562 CA 1.457 18 residues pruned to eliminate duplicates Z: 15 15.712 1.815 0.567 0.835 0.929 0.643 CB 1.191 15 residues pruned to eliminate duplicates Z: 12 9.332 1.716 0.395 0.884 0.909 0.636 CB 0.935 12 residues pruned to eliminate duplicates Z: 11 8.183 1.759 0.220 0.421 1.000 0.800 CB 1.309 11 residues pruned to eliminate duplicates Z: 6 8.802 1.715 0.563 0.724 1.000 0.800 CB 1.199 7 residues pruned to eliminate duplicates Z: 6 7.261 1.433 0.536 0.798 1.000 0.600 O 1.137 7 residues pruned to eliminate duplicates Z: 12 7.790 1.733 0.436 0.365 0.818 0.636 CA 1.333 12 residues pruned to eliminate duplicates Z: 19 32.927 1.998 0.971 0.895 1.000 0.556 CA 1.413 18 residues pruned to eliminate duplicates Z: 12 7.994 1.691 0.078 0.915 1.000 0.818 CB 0.934 12 residues pruned to eliminate duplicates Z: 20 19.714 1.904 0.683 0.581 0.947 0.632 CB 1.378 20 residues pruned to eliminate duplicates Z: 6 8.198 1.688 0.527 0.698 1.000 0.400 CB 1.187 7 residues pruned to eliminate duplicates Z: 8 6.048 1.765 0.324 0.699 0.714 0.714 CB 1.142 8 residues pruned to eliminate duplicates Z: 27 17.303 1.781 0.560 0.584 0.885 0.654 CA 1.274 50 residues pruned to eliminate duplicates Z: 19 26.667 2.032 0.569 0.891 1.000 0.500 CA 1.416 19 residues pruned to eliminate duplicates Z: 7 3.572 1.469 0.410 0.656 0.833 0.833 CB 0.731 Z: 8 3.422 1.545 0.143 0.310 0.857 0.714 CA 1.055 8 residues pruned to eliminate duplicates Z: 30 20.743 1.897 0.672 0.560 0.897 0.310 CA 1.278 11 residues pruned to eliminate duplicates Z: 10 14.119 2.007 0.508 0.882 0.889 0.333 CB 1.266 10 residues pruned to eliminate duplicates Z: 16 16.096 1.784 0.569 0.901 0.933 0.600 CA 1.135 16 residues pruned to eliminate duplicates Z: 9 10.955 1.872 0.429 0.858 1.000 0.750 CA 1.066 9 residues pruned to eliminate duplicates Z: 14 9.080 1.515 0.793 0.404 0.923 0.615 CA 1.110 Z: 11 13.833 1.995 0.500 0.891 0.900 0.800 CA 1.167 11 residues pruned to eliminate duplicates Z: 13 13.176 1.923 0.753 0.894 1.000 0.583 CB 0.809 13 residues pruned to eliminate duplicates Z: 20 16.985 1.917 0.660 0.534 0.895 0.632 CB 1.323 20 residues pruned to eliminate duplicates Z: 42 26.794 1.866 0.764 0.582 0.878 0.439 CB 1.338 38 residues pruned to eliminate duplicates Z: 15 19.594 1.903 0.450 0.910 1.000 0.786 CB 1.346 15 residues pruned to eliminate duplicates Z: 11 9.346 1.744 0.547 0.818 0.800 0.400 CB 1.039 11 residues pruned to eliminate duplicates Z: 10 6.825 1.675 0.310 0.853 1.000 0.889 CB 0.766 10 residues pruned to eliminate duplicates Z: 13 18.037 1.894 0.827 0.876 1.000 0.500 CB 1.094 13 residues pruned to eliminate duplicates Z: 17 12.147 1.911 0.470 0.784 0.938 0.625 CB 0.898 17 residues pruned to eliminate duplicates Z: 15 21.874 1.850 0.667 0.899 1.000 0.500 CB 1.355 24 residues pruned to eliminate duplicates Z: 15 15.372 1.867 0.531 0.889 1.000 0.786 CA 1.035 15 residues pruned to eliminate duplicates Z: 22 13.402 1.837 0.696 0.577 0.762 0.571 CB 1.144 22 residues pruned to eliminate duplicates Z: 11 9.594 1.727 0.695 0.862 1.000 0.700 CB 0.761 11 residues pruned to eliminate duplicates Z: 18 32.028 2.023 0.969 0.906 1.000 0.706 CA 1.387 18 residues pruned to eliminate duplicates Z: 23 19.968 1.933 0.657 0.590 0.864 0.545 CB 1.411 23 residues pruned to eliminate duplicates Z: 45 24.091 1.855 0.604 0.551 0.909 0.409 CB 1.278 47 residues pruned to eliminate duplicates Z: 6 3.550 1.517 0.606 0.329 0.800 0.600 CA 0.983 Z: 13 7.698 1.841 0.098 0.537 0.917 0.583 CA 1.156 13 residues pruned to eliminate duplicates Z: 13 17.909 1.799 1.007 0.807 0.750 0.500 C 1.460 13 residues pruned to eliminate duplicates Z: 18 27.545 2.007 0.668 0.886 0.941 0.824 CB 1.530 18 residues pruned to eliminate duplicates Z: 10 4.836 1.697 0.215 0.258 0.889 0.444 CA 1.161 10 residues pruned to eliminate duplicates Z: 8 3.049 1.649 0.351 0.349 0.857 0.429 CB 0.711 8 residues pruned to eliminate duplicates Z: 6 5.177 1.368 0.391 0.836 1.000 1.000 N 0.911 Z: 41 29.084 1.929 0.792 0.624 0.875 0.475 CB 1.352 35 residues pruned to eliminate duplicates Z: 13 6.342 1.541 0.344 0.333 0.917 0.417 CA 1.157 13 residues pruned to eliminate duplicates Z: 7 2.725 1.502 0.649 0.362 0.833 0.667 CB 0.625 7 residues pruned to eliminate duplicates Z: 6 3.299 1.492 0.148 0.733 0.800 0.800 CB 0.873 Z: 6 2.251 1.318 0.269 0.610 0.800 0.800 N 0.678 Z: 10 10.031 1.754 0.376 0.893 1.000 0.667 CA 0.995 10 residues pruned to eliminate duplicates Z: 10 10.542 1.933 0.338 0.850 0.889 0.778 CB 1.132 10 residues pruned to eliminate duplicates Z: 18 28.131 2.027 0.713 0.861 1.000 0.588 CA 1.444 18 residues pruned to eliminate duplicates Z: 8 12.429 1.996 0.618 0.877 0.857 0.857 CA 1.232 8 residues pruned to eliminate duplicates Z: 14 9.850 1.658 0.465 0.916 1.000 0.538 CB 0.794 14 residues pruned to eliminate duplicates Z: 10 15.488 1.904 0.672 0.741 1.000 1.000 CB 1.306 14 residues pruned to eliminate duplicates Z: 8 3.113 1.373 0.436 0.424 0.857 0.429 CB 0.754 Z: 11 13.766 1.939 0.411 0.877 0.900 0.600 CB 1.284 11 residues pruned to eliminate duplicates Z: 9 7.146 1.617 0.504 0.396 0.875 0.500 N 1.325 Z: 8 7.404 1.695 0.290 0.679 0.857 0.571 CB 1.267 Z: 6 3.706 1.591 0.028 0.609 1.000 1.000 CB 0.913 Z: 7 5.286 1.589 0.025 0.539 1.000 0.667 C 1.276 6 residues pruned to eliminate duplicates Z: 9 4.595 1.651 0.479 0.569 0.875 0.875 CB 0.711 8 residues pruned to eliminate duplicates Z: 9 10.778 1.725 0.787 0.662 0.875 0.625 CB 1.216 8 residues pruned to eliminate duplicates Z: 36 13.781 1.789 0.313 0.448 0.857 0.486 CB 1.220 36 residues pruned to eliminate duplicates Z: 19 31.104 2.051 0.843 0.901 1.000 0.556 CB 1.385 19 residues pruned to eliminate duplicates 6 1.666 1.483 -0.118 0.490 0.800 0.800 CB 0.719 ? Z: 29 21.229 2.000 0.523 0.590 0.929 0.607 CB 1.301 29 residues pruned to eliminate duplicates Z: 22 11.748 1.786 0.469 0.397 0.810 0.476 CB 1.345 22 residues pruned to eliminate duplicates Z: 20 15.484 1.837 0.553 0.766 0.947 0.737 CB 1.038 20 residues pruned to eliminate duplicates Z: 21 16.262 1.933 0.357 0.519 0.950 0.750 CB 1.433 11 residues pruned to eliminate duplicates Z: 11 6.994 1.843 0.382 0.565 0.700 0.600 CB 1.165 11 residues pruned to eliminate duplicates Z: 11 13.903 1.926 0.859 0.852 0.800 0.500 CB 1.135 11 residues pruned to eliminate duplicates Z: 8 7.674 2.039 0.016 0.427 1.000 0.714 CB 1.510 7 residues pruned to eliminate duplicates Z: 16 10.681 1.920 0.178 0.494 1.000 0.733 CA 1.227 16 residues pruned to eliminate duplicates Z: 7 5.611 1.628 -0.107 0.851 1.000 0.833 CB 1.166 7 residues pruned to eliminate duplicates Z: 8 4.315 1.648 0.107 0.552 0.714 0.429 CB 1.189 8 residues pruned to eliminate duplicates Z: 16 30.245 2.042 0.826 0.917 1.000 0.667 CA 1.477 16 residues pruned to eliminate duplicates Z: 11 7.340 1.796 0.447 0.417 0.800 0.600 CB 1.218 11 residues pruned to eliminate duplicates Z: 14 13.152 1.852 0.613 0.836 1.000 0.692 CB 0.914 14 residues pruned to eliminate duplicates Z: 6 4.026 1.375 0.084 0.589 1.000 0.600 CA 1.110 6 residues pruned to eliminate duplicates Z: 20 15.787 1.902 0.564 0.463 0.895 0.579 CB 1.413 20 residues pruned to eliminate duplicates Z: 16 17.655 1.757 0.744 0.876 0.933 0.467 CA 1.158 24 residues pruned to eliminate duplicates Z: 7 3.389 1.446 0.272 0.410 1.000 0.667 CB 0.827 7 residues pruned to eliminate duplicates Z: 8 7.913 1.731 0.386 0.813 0.857 0.857 CB 1.109 8 residues pruned to eliminate duplicates Z: 8 4.550 1.770 0.246 0.427 0.714 0.429 CA 1.179 8 residues pruned to eliminate duplicates Z: 8 9.924 1.713 0.401 0.814 1.000 0.714 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 8.863 1.675 0.560 0.745 1.000 0.667 N 1.112 Z: 19 26.026 2.080 0.561 0.912 1.000 0.778 CB 1.337 19 residues pruned to eliminate duplicates Z: 8 3.074 1.309 0.250 0.437 1.000 0.429 N 0.758 Z: 14 17.758 1.717 0.939 0.870 0.923 0.692 CA 1.170 14 residues pruned to eliminate duplicates Z: 6 4.209 1.467 0.613 0.371 0.800 0.600 N 1.142 Using tripeptides from previous cycle as seeds Z: 7 4.097 1.224 0.721 0.490 0.833 0.500 CB 0.963 7 residues pruned to eliminate duplicates Z: 33 25.317 2.022 0.754 0.581 0.906 0.688 CB 1.288 34 residues pruned to eliminate duplicates Z: 16 18.059 1.859 0.826 0.760 0.933 0.867 CB 1.168 16 residues pruned to eliminate duplicates Z: 32 21.790 1.998 0.738 0.518 0.903 0.613 CB 1.225 32 residues pruned to eliminate duplicates Z: 14 14.775 1.938 0.343 0.892 1.000 1.000 CB 1.131 14 residues pruned to eliminate duplicates Z: 17 16.878 2.044 0.729 0.639 0.812 0.750 CB 1.291 18 residues pruned to eliminate duplicates Z: 18 15.968 1.959 0.513 0.782 0.882 0.824 CB 1.155 18 residues pruned to eliminate duplicates Z: 25 21.390 1.972 0.884 0.616 0.875 0.583 CB 1.203 23 residues pruned to eliminate duplicates Z: 15 15.642 1.976 0.769 0.780 1.000 0.643 CB 0.934 15 residues pruned to eliminate duplicates Z: 17 17.731 2.019 0.736 0.626 0.875 0.562 CB 1.284 19 residues pruned to eliminate duplicates Z: 15 20.444 1.901 0.858 0.849 1.000 0.643 CB 1.147 15 residues pruned to eliminate duplicates Z: 40 20.411 1.881 0.586 0.496 0.923 0.641 CB 1.192 40 residues pruned to eliminate duplicates Z: 17 16.726 2.043 0.563 0.800 0.938 0.625 CB 1.074 17 residues pruned to eliminate duplicates Z: 28 20.865 1.957 0.786 0.609 0.889 0.667 CB 1.166 59 residues pruned to eliminate duplicates Z: 54 25.284 1.948 0.444 0.568 0.887 0.679 CB 1.304 44 residues pruned to eliminate duplicates Z: 17 25.175 2.042 0.929 0.808 1.000 0.500 CB 1.222 17 residues pruned to eliminate duplicates Z: 37 20.928 1.978 0.657 0.508 0.889 0.500 CB 1.189 117 residues pruned to eliminate duplicates Z: 30 20.013 1.990 0.708 0.544 0.793 0.414 CB 1.321 Z: 8 5.811 1.602 0.130 0.511 1.000 0.857 CA 1.200 8 residues pruned to eliminate duplicates Z: 20 9.064 1.722 0.456 0.326 0.947 0.632 CB 1.060 20 residues pruned to eliminate duplicates Z: 17 10.398 1.888 0.542 0.292 0.938 0.375 CB 1.203 17 residues pruned to eliminate duplicates Z: 6 3.631 1.584 0.306 0.421 1.000 0.600 CA 0.853 6 residues pruned to eliminate duplicates Z: 24 18.589 1.923 0.805 0.491 0.913 0.652 CB 1.234 21 residues pruned to eliminate duplicates Z: 6 2.616 1.721 0.119 0.377 0.600 0.600 N 1.155 6 residues pruned to eliminate duplicates Z: 22 19.744 2.034 0.798 0.539 0.952 0.524 CB 1.190 24 residues pruned to eliminate duplicates Z: 8 8.813 1.787 0.364 0.775 0.857 0.571 CB 1.251 Z: 8 11.853 1.802 0.511 0.800 1.000 0.857 CB 1.266 8 residues pruned to eliminate duplicates Z: 7 10.158 1.924 0.587 0.724 0.833 0.333 CB 1.332 7 residues pruned to eliminate duplicates Z: 13 13.105 1.866 0.496 0.482 1.000 0.667 CB 1.379 8 residues pruned to eliminate duplicates Z: 8 11.765 1.794 0.678 0.762 1.000 0.286 CA 1.170 8 residues pruned to eliminate duplicates Z: 13 12.875 1.874 0.501 0.507 0.917 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 12 14.804 1.944 0.747 0.469 0.909 0.545 CB 1.493 13 residues pruned to eliminate duplicates Z: 11 10.258 1.693 0.588 0.611 0.900 0.600 CB 1.207 11 residues pruned to eliminate duplicates Z: 20 17.151 1.904 0.742 0.456 0.895 0.579 CB 1.386 12 residues pruned to eliminate duplicates Z: 6 7.286 1.730 0.523 0.359 1.000 0.800 CA 1.440 7 residues pruned to eliminate duplicates Z: 6 4.107 1.456 0.549 0.328 1.000 0.800 CB 0.983 5 residues pruned to eliminate duplicates Z: 12 8.733 1.702 0.342 0.822 0.909 0.455 CB 0.959 Z: 12 8.925 1.688 0.249 0.835 1.000 0.636 CB 0.957 12 residues pruned to eliminate duplicates Z: 11 11.713 1.767 0.467 0.846 1.000 0.600 CB 1.061 12 residues pruned to eliminate duplicates Z: 13 12.477 1.732 0.660 0.849 1.000 0.667 CB 0.929 12 residues pruned to eliminate duplicates Z: 12 12.476 1.727 0.574 0.925 1.000 0.636 CB 0.971 11 residues pruned to eliminate duplicates Z: 14 12.585 1.690 0.757 0.932 1.000 0.462 CB 0.821 13 residues pruned to eliminate duplicates Z: 12 12.127 1.722 0.671 0.921 1.000 0.455 CB 0.895 12 residues pruned to eliminate duplicates Z: 25 12.999 1.809 0.384 0.483 0.917 0.458 CB 1.176 11 residues pruned to eliminate duplicates Z: 13 10.101 1.721 0.704 0.891 1.000 0.750 CB 0.715 14 residues pruned to eliminate duplicates Z: 11 11.501 1.786 0.435 0.863 1.000 0.400 CB 1.041 11 residues pruned to eliminate duplicates Z: 53 25.209 1.865 0.621 0.493 0.904 0.481 CB 1.289 47 residues pruned to eliminate duplicates Z: 14 11.037 1.608 0.720 0.870 0.923 0.462 CB 0.875 14 residues pruned to eliminate duplicates Z: 46 27.126 1.915 0.563 0.586 0.911 0.622 CA 1.366 30 residues pruned to eliminate duplicates Z: 15 11.674 1.715 0.620 0.789 1.000 0.429 CB 0.871 15 residues pruned to eliminate duplicates Z: 69 34.296 1.913 0.577 0.594 0.926 0.603 CB 1.360 69 residues pruned to eliminate duplicates 6 1.794 1.612 0.103 0.450 0.600 0.600 CB 0.791 ? Z: 6 2.411 1.865 0.145 0.100 1.000 0.800 CA 0.842 6 residues pruned to eliminate duplicates Z: 45 19.427 1.895 0.503 0.441 0.909 0.364 CB 1.202 45 residues pruned to eliminate duplicates Z: 52 23.452 1.868 0.493 0.493 0.922 0.510 CB 1.286 51 residues pruned to eliminate duplicates Z: 22 22.128 1.902 0.407 0.775 0.952 0.571 CB 1.486 22 residues pruned to eliminate duplicates Z: 40 25.345 1.968 0.427 0.553 0.974 0.538 CB 1.408 40 residues pruned to eliminate duplicates Z: 20 24.266 1.939 0.633 0.865 0.947 0.684 CA 1.359 20 residues pruned to eliminate duplicates Z: 18 28.728 2.012 0.751 0.881 0.941 0.765 CA 1.522 18 residues pruned to eliminate duplicates Z: 35 24.734 2.018 0.518 0.606 0.882 0.559 CA 1.419 35 residues pruned to eliminate duplicates Z: 19 28.332 1.990 0.798 0.890 0.944 0.722 CA 1.422 19 residues pruned to eliminate duplicates Z: 19 24.040 2.023 0.578 0.837 0.944 0.611 CA 1.405 19 residues pruned to eliminate duplicates Z: 21 27.868 1.975 0.796 0.786 0.950 0.650 CB 1.438 21 residues pruned to eliminate duplicates Z: 18 27.054 2.057 0.687 0.891 1.000 0.882 CA 1.359 18 residues pruned to eliminate duplicates Z: 34 24.732 2.009 0.555 0.598 0.879 0.606 CA 1.429 35 residues pruned to eliminate duplicates Z: 17 33.533 2.111 0.841 0.925 1.000 0.750 CA 1.514 17 residues pruned to eliminate duplicates Z: 19 27.263 2.001 0.864 0.785 0.944 0.444 CA 1.420 19 residues pruned to eliminate duplicates Z: 18 30.465 2.035 0.853 0.823 1.000 0.471 CA 1.481 18 residues pruned to eliminate duplicates Z: 18 29.274 1.978 0.840 0.820 0.941 0.588 CA 1.570 18 residues pruned to eliminate duplicates Z: 19 28.836 1.986 0.972 0.823 0.944 0.500 CA 1.388 19 residues pruned to eliminate duplicates Z: 35 26.770 2.009 0.644 0.621 0.882 0.588 CB 1.405 34 residues pruned to eliminate duplicates Z: 17 37.586 2.107 0.991 0.903 1.000 0.500 CA 1.597 17 residues pruned to eliminate duplicates Z: 18 35.656 2.081 0.901 0.913 1.000 0.588 CA 1.547 18 residues pruned to eliminate duplicates Z: 18 13.974 1.830 0.340 0.615 0.941 0.588 CB 1.318 17 residues pruned to eliminate duplicates Z: 7 2.109 1.280 0.240 0.278 1.000 0.500 CB 0.697 7 residues pruned to eliminate duplicates Z: 9 6.801 1.785 0.188 0.397 0.875 0.500 CA 1.444 9 residues pruned to eliminate duplicates Z: 7 7.229 1.763 0.333 0.673 1.000 0.833 CA 1.071 7 residues pruned to eliminate duplicates Z: 19 14.895 1.928 0.206 0.603 0.944 0.833 CA 1.450 19 residues pruned to eliminate duplicates Z: 102 44.931 1.964 0.582 0.634 0.921 0.693 CB 1.378 127 residues pruned to eliminate duplicates Z: 6 5.065 1.529 0.476 0.376 1.000 0.600 CA 1.146 6 residues pruned to eliminate duplicates Z: 24 15.997 1.888 0.444 0.531 0.870 0.696 CB 1.364 24 residues pruned to eliminate duplicates Z: 23 16.946 1.877 0.413 0.558 0.909 0.682 CB 1.416 23 residues pruned to eliminate duplicates Z: 23 12.569 1.887 0.126 0.492 0.955 0.545 CB 1.331 23 residues pruned to eliminate duplicates Z: 21 16.567 1.955 0.411 0.511 0.950 0.500 CB 1.398 21 residues pruned to eliminate duplicates Z: 34 20.585 1.905 0.586 0.523 0.909 0.515 CB 1.275 34 residues pruned to eliminate duplicates Z: 24 13.233 1.854 0.278 0.485 0.957 0.565 CB 1.236 24 residues pruned to eliminate duplicates Z: 12 14.722 1.912 0.595 0.602 1.000 0.909 CB 1.320 12 residues pruned to eliminate duplicates Z: 11 15.913 1.911 0.727 0.620 1.000 0.800 CB 1.362 11 residues pruned to eliminate duplicates Z: 12 13.658 1.912 0.649 0.584 0.909 0.727 CB 1.326 12 residues pruned to eliminate duplicates Z: 24 13.506 1.783 0.390 0.449 0.913 0.609 CB 1.311 24 residues pruned to eliminate duplicates Z: 23 12.996 1.821 0.356 0.472 0.864 0.636 CB 1.338 23 residues pruned to eliminate duplicates Z: 10 13.828 1.934 0.635 0.710 1.000 0.778 CB 1.204 10 residues pruned to eliminate duplicates Z: 25 13.997 1.738 0.424 0.486 0.917 0.542 CB 1.278 25 residues pruned to eliminate duplicates Z: 23 16.562 1.813 0.738 0.494 0.864 0.545 CB 1.306 23 residues pruned to eliminate duplicates Z: 71 35.504 1.971 0.516 0.636 0.886 0.657 CB 1.412 71 residues pruned to eliminate duplicates Z: 22 10.528 1.784 0.408 0.558 0.810 0.524 CA 1.068 22 residues pruned to eliminate duplicates Z: 32 13.435 1.800 0.417 0.503 0.806 0.452 CA 1.169 32 residues pruned to eliminate duplicates Z: 24 12.974 1.816 0.356 0.567 0.826 0.522 CA 1.246 24 residues pruned to eliminate duplicates Z: 69 34.214 1.973 0.500 0.661 0.882 0.618 CB 1.368 69 residues pruned to eliminate duplicates Z: 49 25.322 1.937 0.391 0.596 0.896 0.562 CA 1.382 49 residues pruned to eliminate duplicates Z: 31 20.998 1.942 0.562 0.611 0.867 0.600 CB 1.313 31 residues pruned to eliminate duplicates Z: 78 33.907 1.931 0.531 0.619 0.883 0.610 CA 1.323 78 residues pruned to eliminate duplicates Z: 37 25.848 1.920 0.595 0.650 0.917 0.694 CA 1.335 37 residues pruned to eliminate duplicates Z: 23 12.391 1.856 0.337 0.618 0.818 0.591 CA 1.164 23 residues pruned to eliminate duplicates Z: 29 18.646 1.908 0.475 0.566 0.893 0.571 CB 1.316 29 residues pruned to eliminate duplicates Z: 41 29.396 1.953 0.664 0.632 0.900 0.550 CB 1.403 41 residues pruned to eliminate duplicates Z: 53 28.103 1.932 0.490 0.603 0.923 0.673 CA 1.330 53 residues pruned to eliminate duplicates Z: 21 18.412 1.864 0.700 0.671 0.950 0.600 CA 1.167 21 residues pruned to eliminate duplicates Z: 42 28.663 1.926 0.615 0.606 0.927 0.610 CB 1.404 42 residues pruned to eliminate duplicates Z: 41 28.212 1.936 0.639 0.628 0.900 0.600 CA 1.385 41 residues pruned to eliminate duplicates Z: 54 25.929 1.913 0.547 0.554 0.849 0.453 CA 1.345 54 residues pruned to eliminate duplicates Z: 33 20.356 1.890 0.640 0.568 0.875 0.406 CB 1.242 33 residues pruned to eliminate duplicates Z: 35 17.964 1.879 0.542 0.564 0.853 0.500 CA 1.171 35 residues pruned to eliminate duplicates Z: 23 20.261 1.957 0.406 0.613 1.000 0.682 CB 1.411 23 residues pruned to eliminate duplicates Z: 25 20.261 1.872 0.610 0.575 0.958 0.708 CB 1.332 25 residues pruned to eliminate duplicates Z: 9 9.114 1.830 0.456 0.464 0.875 0.625 CB 1.434 9 residues pruned to eliminate duplicates Z: 46 22.821 1.832 0.592 0.558 0.911 0.533 CB 1.210 46 residues pruned to eliminate duplicates Z: 23 24.261 1.945 0.715 0.616 0.955 0.500 CB 1.455 23 residues pruned to eliminate duplicates Z: 24 16.188 1.899 0.575 0.510 0.826 0.478 CA 1.353 24 residues pruned to eliminate duplicates Z: 21 23.308 1.930 0.823 0.545 1.000 0.650 CA 1.418 21 residues pruned to eliminate duplicates Z: 48 30.437 1.980 0.539 0.643 0.894 0.574 CB 1.425 48 residues pruned to eliminate duplicates Z: 21 20.080 1.916 0.713 0.532 0.900 0.550 CB 1.473 21 residues pruned to eliminate duplicates Z: 21 21.161 1.948 0.749 0.534 0.950 0.600 CB 1.414 21 residues pruned to eliminate duplicates Z: 41 29.778 1.975 0.555 0.681 0.925 0.850 CB 1.403 41 residues pruned to eliminate duplicates Z: 22 18.693 1.905 0.666 0.536 0.905 0.571 CB 1.371 22 residues pruned to eliminate duplicates Z: 48 29.407 1.974 0.556 0.653 0.872 0.681 CA 1.389 43 residues pruned to eliminate duplicates Z: 12 16.624 1.989 0.641 0.824 0.909 0.545 CB 1.276 12 residues pruned to eliminate duplicates Z: 15 14.639 1.787 0.820 0.622 0.857 0.429 CB 1.250 15 residues pruned to eliminate duplicates Z: 18 21.638 1.960 0.755 0.567 0.941 0.765 CB 1.518 18 residues pruned to eliminate duplicates Z: 21 21.189 1.888 0.790 0.565 0.950 0.500 CB 1.385 21 residues pruned to eliminate duplicates Z: 60 33.550 1.961 0.569 0.600 0.898 0.627 CB 1.437 60 residues pruned to eliminate duplicates Z: 19 22.026 1.986 0.767 0.575 0.889 0.556 CA 1.548 19 residues pruned to eliminate duplicates Z: 41 33.221 2.028 0.709 0.677 0.900 0.550 CB 1.431 41 residues pruned to eliminate duplicates Z: 76 34.663 1.960 0.640 0.612 0.853 0.613 CB 1.313 72 residues pruned to eliminate duplicates Z: 6 4.074 1.594 0.288 0.474 0.800 0.600 CB 1.139 Z: 22 23.796 2.049 0.557 0.798 0.952 0.762 CB 1.317 28 residues pruned to eliminate duplicates Z: 22 29.220 2.100 0.680 0.757 1.000 0.857 CA 1.438 22 residues pruned to eliminate duplicates Z: 26 26.285 2.080 0.532 0.730 0.960 0.800 CA 1.397 26 residues pruned to eliminate duplicates Z: 32 19.785 1.962 0.363 0.643 0.903 0.645 CB 1.287 32 residues pruned to eliminate duplicates Z: 49 30.648 2.011 0.635 0.630 0.875 0.604 CA 1.361 49 residues pruned to eliminate duplicates Z: 34 20.234 1.959 0.485 0.564 0.848 0.697 CA 1.340 34 residues pruned to eliminate duplicates Z: 29 23.956 1.982 0.621 0.695 0.929 0.500 CB 1.270 29 residues pruned to eliminate duplicates Z: 25 26.174 1.989 0.627 0.741 1.000 0.625 CB 1.330 25 residues pruned to eliminate duplicates Z: 29 27.720 2.012 0.631 0.696 0.964 0.536 CA 1.384 29 residues pruned to eliminate duplicates Z: 28 29.677 2.064 0.658 0.732 0.926 0.667 CB 1.463 28 residues pruned to eliminate duplicates Z: 22 26.244 2.076 0.657 0.778 0.905 0.667 CA 1.440 22 residues pruned to eliminate duplicates Z: 29 23.894 2.011 0.685 0.697 0.857 0.464 CB 1.299 29 residues pruned to eliminate duplicates Z: 25 26.731 2.071 0.646 0.723 0.958 0.583 CB 1.366 25 residues pruned to eliminate duplicates Z: 26 24.445 2.001 0.684 0.681 0.920 0.560 CB 1.335 26 residues pruned to eliminate duplicates Z: 29 24.652 1.993 0.652 0.680 0.893 0.536 CA 1.343 29 residues pruned to eliminate duplicates Z: 34 22.295 1.938 0.659 0.620 0.818 0.485 CB 1.317 34 residues pruned to eliminate duplicates Z: 21 24.185 2.092 0.659 0.764 0.850 0.700 CB 1.450 21 residues pruned to eliminate duplicates Z: 31 27.829 1.971 0.642 0.690 0.967 0.567 CB 1.365 31 residues pruned to eliminate duplicates Z: 30 25.326 1.970 0.714 0.684 0.897 0.414 CB 1.312 30 residues pruned to eliminate duplicates Z: 30 26.904 1.973 0.696 0.635 0.931 0.448 CB 1.413 30 residues pruned to eliminate duplicates Z: 33 31.424 2.005 0.828 0.635 0.938 0.469 CB 1.425 33 residues pruned to eliminate duplicates Z: 24 25.903 2.002 0.859 0.731 0.870 0.522 CB 1.355 24 residues pruned to eliminate duplicates Z: 37 25.684 1.917 0.659 0.576 0.972 0.472 CB 1.286 37 residues pruned to eliminate duplicates Z: 30 25.639 2.011 0.684 0.691 0.862 0.379 CB 1.369 30 residues pruned to eliminate duplicates Z: 28 31.193 2.032 0.758 0.711 0.963 0.370 CB 1.440 28 residues pruned to eliminate duplicates Z: 9 4.920 1.655 0.492 0.349 0.625 0.125 CB 1.328 9 residues pruned to eliminate duplicates Z: 14 9.836 1.889 0.543 0.434 0.769 0.462 CA 1.303 14 residues pruned to eliminate duplicates Z: 37 28.461 2.000 0.768 0.628 0.861 0.306 CB 1.381 34 residues pruned to eliminate duplicates Z: 6 7.331 1.867 0.444 0.479 1.000 1.000 CA 1.242 6 residues pruned to eliminate duplicates Z: 40 18.635 1.898 0.484 0.471 0.821 0.436 CB 1.330 40 residues pruned to eliminate duplicates Z: 11 10.756 1.958 0.865 0.534 0.800 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 41 23.302 1.978 0.557 0.565 0.850 0.650 CA 1.321 41 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 6 B: 70 C: 77 D: 30 E: 6 CC for partial structure against native data = 40.45 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.301, Connect. = 0.685 for dens.mod. cycle 1 = 0.305, Contrast = 0.347, Connect. = 0.706 for dens.mod. cycle 2 = 0.308, Contrast = 0.446, Connect. = 0.753 for dens.mod. cycle 3 = 0.306, Contrast = 0.430, Connect. = 0.746 for dens.mod. cycle 4 = 0.307, Contrast = 0.448, Connect. = 0.751 for dens.mod. cycle 5 = 0.307, Contrast = 0.443, Connect. = 0.750 for dens.mod. cycle 6 = 0.307, Contrast = 0.451, Connect. = 0.752 for dens.mod. cycle 7 = 0.307, Contrast = 0.450, Connect. = 0.752 for dens.mod. cycle 8 = 0.307, Contrast = 0.455, Connect. = 0.754 for dens.mod. cycle 9 = 0.307, Contrast = 0.454, Connect. = 0.753 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.32 - 3.34 - 2.93 - 2.66 - 2.47 - 2.33 - 2.18 - 2.09 - 2.00 - 1.92 0.677 0.740 0.645 0.606 0.637 0.654 0.622 0.600 0.566 0.528 0.852 0.913 0.830 0.788 0.805 0.846 0.855 0.792 0.774 0.731 N 1505 1508 1511 1536 1526 1450 1559 1459 1675 1288 Estimated mean FOM = 0.628 Pseudo-free CC = 64.28 % Best trace (cycle 4 with CC 43.22%) was saved as ./2o2g-1.9-parrot-noncs/2o2g-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.8 - FFTs and peak-searches 7.9 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 917.8 - Tripeptide search 2791.4 - Chain tracing 0.0 - NCS analysis 6.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:48:34 Total time: 3725.55 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 62.4 Used memory is bytes: 20448032