null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:01:41 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: ./1vjv-2.7-parrot-noncs/1vjv-2.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vjv-2.7-parrot-noncs/1vjv-2.7-parrot-noncs.ins Phases from ./1vjv-2.7-parrot-noncs/1vjv-2.7-parrot-noncs.phi Native data from ./1vjv-2.7-parrot-noncs/1vjv-2.7-parrot-noncs.hkl Listing output to ./1vjv-2.7-parrot-noncs/1vjv-2.7-parrot-noncs.lst Phases output to ./1vjv-2.7-parrot-noncs/1vjv-2.7-parrot-noncs.phs Poly-Ala trace output to ./1vjv-2.7-parrot-noncs/1vjv-2.7-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 12832 Reflections read from file ./1vjv-2.7-parrot-noncs/1vjv-2.7-parrot-noncs.phi 12832 Reflections read from file ./1vjv-2.7-parrot-noncs/1vjv-2.7-parrot-noncs.hkl 12832 Unique data, highest resolution = 2.653 Angstroms Anisotropic scaling: intensities multiplied by -0.001908h^2 +0.000461k^2 +0.000230l^2 +0.000000kl +0.000000hl +0.000000hk 257 Reflections with d > 2.853 and 0 in range 2.853 > d > 2.653 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 31 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.752 = 0.299, Contrast = 0.138, Connect. = 0.499 for dens.mod. cycle 1 = 0.300, Contrast = 0.331, Connect. = 0.567 for dens.mod. cycle 2 = 0.300, Contrast = 0.508, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.569, Connect. = 0.683 for dens.mod. cycle 4 = 0.300, Contrast = 0.595, Connect. = 0.694 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.702 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.706 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.709 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.712 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.713 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1132 peaks > 0.5 sigma used to seed fragment search Space for about 477 unique residues taking solvent into account 260 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.167 1.821 0.991 0.442 0.909 0.545 CB 1.278 B: 16 12.957 1.739 0.829 0.447 0.867 0.533 CB 1.282 13 residues pruned to eliminate duplicates C: 14 19.039 1.784 0.650 0.895 1.000 0.923 CB 1.286 D: 15 15.355 1.812 0.734 0.513 1.000 0.714 CB 1.289 E: 8 14.810 1.904 0.732 0.841 1.000 1.000 CB 1.266 8 residues pruned to eliminate duplicates F: 18 12.216 1.700 0.711 0.464 0.882 0.647 CB 1.197 18 residues pruned to eliminate duplicates G: 15 15.342 1.672 0.592 0.865 1.000 0.857 CB 1.128 15 residues pruned to eliminate duplicates H: 9 6.511 1.664 0.675 0.600 0.750 0.750 CB 1.001 9 residues pruned to eliminate duplicates I: 6 10.773 1.931 0.646 0.801 0.800 0.600 CB 1.457 6 residues pruned to eliminate duplicates J: 15 13.432 1.660 1.319 0.440 0.857 0.643 CB 1.157 14 residues pruned to eliminate duplicates 6 1.746 1.663 0.512 0.554 0.800 0.600 CB 0.368 ? K: 17 8.137 1.706 0.623 0.419 0.875 0.750 CB 0.913 17 residues pruned to eliminate duplicates L: 12 19.521 1.789 0.901 0.897 1.000 0.909 CB 1.238 12 residues pruned to eliminate duplicates M: 14 16.357 1.812 1.061 0.525 0.923 0.615 CB 1.284 15 residues pruned to eliminate duplicates N: 16 21.805 1.741 0.824 0.845 1.000 0.733 CB 1.318 13 residues pruned to eliminate duplicates O: 11 12.317 1.583 0.455 0.897 1.000 0.700 CB 1.210 P: 10 6.384 1.405 0.683 0.376 1.000 0.667 CA 1.027 Q: 18 9.596 1.663 0.728 0.306 0.765 0.412 CB 1.314 18 residues pruned to eliminate duplicates R: 21 15.397 1.572 0.803 0.836 0.850 0.500 CB 1.070 6 1.998 1.440 0.279 0.516 0.600 0.600 N 0.796 ? S: 18 16.433 1.571 0.612 0.901 1.000 0.882 CB 1.123 18 residues pruned to eliminate duplicates T: 14 13.546 1.394 0.857 0.923 1.000 1.000 CB 1.020 11 residues pruned to eliminate duplicates U: 8 6.166 1.690 0.931 0.485 0.714 0.714 CB 1.015 V: 18 10.687 1.799 0.901 0.427 0.882 0.529 CB 0.926 W: 10 8.024 1.583 0.496 0.825 0.778 0.778 CB 1.096 X: 7 2.759 1.669 -0.068 0.335 0.833 0.500 CB 1.040 Y: 9 11.265 1.744 0.706 0.700 0.875 0.625 CB 1.274 Z: 9 10.123 1.677 0.672 0.632 0.750 0.750 N 1.504 Z: 10 5.094 1.462 0.577 0.271 0.889 0.444 N 1.074 Z: 7 5.941 1.655 0.242 0.552 0.833 0.667 O 1.347 Z: 11 16.472 1.606 0.753 0.888 1.000 0.800 O 1.334 Z: 18 7.376 1.604 0.323 0.352 0.824 0.412 CB 1.201 7 residues pruned to eliminate duplicates Z: 9 15.705 1.680 1.176 0.889 1.000 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 18 20.998 1.738 0.754 0.878 1.000 0.941 CB 1.213 Z: 18 21.744 1.721 0.688 0.893 1.000 0.882 CB 1.303 18 residues pruned to eliminate duplicates Z: 20 6.032 1.425 0.457 0.375 0.895 0.684 CB 0.851 12 residues pruned to eliminate duplicates Z: 12 6.574 1.734 0.450 0.335 0.727 0.636 CB 1.298 Z: 18 22.074 1.700 0.672 0.905 1.000 0.882 CB 1.341 18 residues pruned to eliminate duplicates Z: 9 8.725 1.589 0.268 0.734 1.000 0.500 N 1.241 Z: 21 14.748 1.571 0.370 0.850 0.950 0.800 CB 1.195 Z: 7 8.637 1.683 0.591 0.682 0.833 0.500 CA 1.337 8 residues pruned to eliminate duplicates Z: 7 8.632 1.746 1.148 0.657 0.833 0.667 CB 0.975 5 residues pruned to eliminate duplicates Z: 11 11.458 1.731 0.971 0.484 0.900 0.600 N 1.199 11 residues pruned to eliminate duplicates Z: 8 3.108 1.480 0.426 0.145 0.714 0.571 N 1.208 Z: 6 9.194 1.700 1.027 0.807 1.000 1.000 CB 0.913 Z: 8 6.594 1.606 0.420 0.641 0.857 0.571 CB 1.116 Z: 12 6.196 1.643 0.436 0.501 0.909 0.545 CB 0.870 10 residues pruned to eliminate duplicates Z: 16 21.562 1.800 0.988 0.907 1.000 0.533 CB 1.106 16 residues pruned to eliminate duplicates Z: 7 5.188 1.504 1.351 0.354 0.667 0.500 CB 1.051 Z: 7 6.400 1.694 0.781 0.541 0.667 0.500 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 5.369 1.481 0.709 0.890 1.000 0.857 CB 0.577 Z: 8 5.081 1.671 0.308 0.309 1.000 0.429 CB 1.087 Z: 6 4.366 1.328 0.498 0.571 1.000 0.600 CA 0.916 Z: 7 5.504 1.705 0.256 0.836 1.000 0.833 CB 0.786 Z: 9 9.988 1.655 0.337 0.887 0.875 0.750 CB 1.316 9 residues pruned to eliminate duplicates Z: 17 11.716 1.590 0.737 0.451 0.938 0.438 CB 1.190 7 residues pruned to eliminate duplicates Z: 17 20.830 1.721 0.689 0.925 1.000 0.938 CB 1.257 17 residues pruned to eliminate duplicates Z: 13 20.876 1.869 0.881 0.876 1.000 0.833 CB 1.246 13 residues pruned to eliminate duplicates Z: 14 8.127 1.607 0.750 0.526 0.846 0.615 CB 0.923 11 residues pruned to eliminate duplicates Z: 6 4.107 1.544 0.056 0.550 1.000 0.800 CB 1.073 Z: 7 3.215 1.646 0.205 0.614 0.833 0.667 CB 0.713 Z: 10 7.845 1.548 0.259 0.850 0.889 0.778 CB 1.118 Z: 11 5.370 1.537 0.582 0.456 0.900 0.400 CB 0.812 Z: 10 8.582 1.675 0.702 0.616 0.778 0.556 N 1.157 8 residues pruned to eliminate duplicates Z: 18 22.879 1.691 0.714 0.918 1.000 0.882 CA 1.350 17 residues pruned to eliminate duplicates Z: 8 10.781 1.545 0.501 0.871 1.000 1.000 CB 1.281 8 residues pruned to eliminate duplicates Z: 16 11.930 1.739 0.470 0.506 1.000 0.600 CB 1.197 24 residues pruned to eliminate duplicates Z: 21 18.189 1.592 0.533 0.885 1.000 0.850 CB 1.204 21 residues pruned to eliminate duplicates Z: 8 11.870 1.633 0.874 0.854 1.000 0.714 CB 1.083 8 residues pruned to eliminate duplicates Z: 7 6.545 1.659 0.723 0.545 1.000 0.333 CB 0.894 Z: 6 4.383 1.450 0.373 0.548 1.000 0.800 N 0.940 Z: 17 18.202 1.571 0.658 0.910 1.000 0.812 CB 1.239 21 residues pruned to eliminate duplicates Z: 12 7.182 1.762 0.711 0.369 0.818 0.455 CB 1.010 12 residues pruned to eliminate duplicates 6 1.018 1.488 0.979 0.876 1.000 1.000 CB 0.112 ? Z: 7 4.261 1.612 0.367 0.359 0.833 0.333 CB 1.102 7 residues pruned to eliminate duplicates Z: 8 10.103 1.507 0.414 0.857 1.000 0.857 CA 1.321 8 residues pruned to eliminate duplicates Z: 10 9.542 1.581 0.517 0.775 1.000 0.889 CB 1.040 Z: 16 13.057 1.584 0.475 0.880 1.000 0.667 CB 1.046 16 residues pruned to eliminate duplicates Z: 11 9.838 1.395 0.715 0.739 0.900 0.300 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 2.488 1.567 0.578 0.292 0.500 0.375 CB 0.898 9 residues pruned to eliminate duplicates 7 1.981 1.300 0.747 0.249 0.667 0.333 N 0.713 ? Z: 16 4.977 1.694 0.115 0.365 0.733 0.467 CB 1.072 16 residues pruned to eliminate duplicates Z: 28 19.877 1.715 0.742 0.708 1.000 0.778 CB 1.060 25 residues pruned to eliminate duplicates Z: 7 4.421 1.546 0.503 0.379 1.000 0.500 CB 0.883 7 residues pruned to eliminate duplicates Z: 16 18.824 1.795 0.995 0.562 1.000 0.800 CB 1.278 15 residues pruned to eliminate duplicates Z: 20 16.231 1.566 0.366 0.944 1.000 1.000 CB 1.205 17 residues pruned to eliminate duplicates Z: 6 3.205 1.429 0.194 0.446 0.800 0.600 CB 1.109 Z: 16 12.960 1.549 0.470 0.907 0.933 0.867 CB 1.119 20 residues pruned to eliminate duplicates Z: 14 11.435 1.743 0.672 0.397 0.923 0.692 CB 1.315 14 residues pruned to eliminate duplicates Z: 7 3.824 1.321 0.596 0.356 0.833 0.500 CB 1.038 Z: 8 7.298 1.457 0.651 0.863 1.000 0.714 CB 0.841 8 residues pruned to eliminate duplicates Z: 21 12.317 1.639 0.618 0.449 0.800 0.700 CB 1.367 21 residues pruned to eliminate duplicates Z: 12 4.389 1.554 0.309 0.455 0.636 0.636 N 1.071 11 residues pruned to eliminate duplicates Z: 6 4.319 1.622 0.619 0.703 1.000 0.800 CB 0.611 6 residues pruned to eliminate duplicates Z: 15 10.225 1.641 0.719 0.486 0.786 0.357 N 1.251 9 residues pruned to eliminate duplicates Z: 6 9.275 1.766 0.366 0.764 1.000 0.600 N 1.361 6 residues pruned to eliminate duplicates Z: 6 3.262 1.322 0.596 0.289 0.800 0.600 O 1.096 Z: 20 8.414 1.766 0.620 0.348 0.789 0.368 CB 1.007 20 residues pruned to eliminate duplicates 6 1.927 1.440 0.168 0.348 0.600 0.400 C 1.006 ? Z: 12 7.423 1.700 0.566 0.409 0.727 0.364 CB 1.272 18 residues pruned to eliminate duplicates Z: 11 7.032 1.492 0.793 0.310 0.800 0.600 N 1.283 12 residues pruned to eliminate duplicates Z: 9 16.674 1.731 0.882 0.908 1.000 1.000 CB 1.285 9 residues pruned to eliminate duplicates 6 1.458 1.397 0.256 0.835 1.000 0.800 CB 0.278 ? Z: 20 14.840 1.549 0.594 0.862 0.947 0.579 CB 1.069 20 residues pruned to eliminate duplicates Z: 25 13.166 1.711 0.783 0.414 1.000 0.500 CB 0.963 26 residues pruned to eliminate duplicates Z: 16 16.597 1.606 0.652 0.900 1.000 0.733 CB 1.154 16 residues pruned to eliminate duplicates Z: 17 9.354 1.627 0.967 0.344 0.938 0.438 CB 0.923 17 residues pruned to eliminate duplicates Z: 18 16.250 1.597 0.605 0.928 0.941 0.824 CB 1.144 18 residues pruned to eliminate duplicates Z: 20 10.684 1.579 0.798 0.423 0.842 0.526 CB 1.110 12 residues pruned to eliminate duplicates Z: 6 5.245 1.488 0.340 0.463 1.000 0.800 O 1.222 6 residues pruned to eliminate duplicates Z: 6 4.055 1.609 0.504 0.684 1.000 1.000 CB 0.633 Z: 15 13.267 1.451 0.787 0.926 0.929 0.786 CB 1.033 15 residues pruned to eliminate duplicates Z: 12 8.814 1.487 0.394 0.792 0.909 0.636 CB 1.092 12 residues pruned to eliminate duplicates Z: 14 9.218 1.532 0.409 0.889 0.923 0.692 CB 0.924 14 residues pruned to eliminate duplicates 6 1.809 1.650 0.405 0.102 0.800 0.600 CB 0.725 ? Z: 17 9.062 1.478 0.721 0.827 0.688 0.562 CB 0.977 17 residues pruned to eliminate duplicates Z: 10 9.245 1.503 0.752 0.916 1.000 1.000 CB 0.827 10 residues pruned to eliminate duplicates Z: 17 9.421 1.591 0.573 0.455 0.938 0.500 CB 1.051 17 residues pruned to eliminate duplicates 6 1.507 1.372 0.455 0.410 1.000 0.400 CB 0.371 ? Z: 8 3.750 1.409 0.378 0.347 1.000 0.429 N 0.862 5 residues pruned to eliminate duplicates Z: 21 15.442 1.532 0.551 0.847 1.000 0.800 CB 1.078 21 residues pruned to eliminate duplicates Z: 8 8.156 1.704 0.420 0.845 1.000 0.857 CB 0.947 8 residues pruned to eliminate duplicates Z: 7 6.254 1.375 0.461 0.796 1.000 0.500 CB 0.981 6 residues pruned to eliminate duplicates Z: 10 5.571 1.600 0.499 0.624 0.889 0.778 CB 0.775 11 residues pruned to eliminate duplicates Z: 18 24.482 1.744 0.754 0.933 1.000 0.882 CB 1.355 18 residues pruned to eliminate duplicates Z: 7 2.762 1.411 0.569 0.549 0.667 0.500 CB 0.728 Z: 20 14.615 1.683 0.633 0.698 0.895 0.579 CB 1.139 20 residues pruned to eliminate duplicates Z: 8 6.706 1.517 0.345 0.479 1.000 0.571 CB 1.269 8 residues pruned to eliminate duplicates Z: 6 2.486 1.342 0.177 0.538 0.800 0.600 CB 0.848 6 residues pruned to eliminate duplicates Z: 7 3.384 1.465 0.371 0.867 1.000 0.833 CB 0.503 Z: 10 5.317 1.520 0.573 0.566 0.778 0.333 CB 0.895 10 residues pruned to eliminate duplicates Z: 22 18.333 1.596 0.642 0.895 0.905 0.524 CB 1.210 22 residues pruned to eliminate duplicates Z: 8 3.823 1.292 0.656 0.435 0.857 0.714 CB 0.843 Z: 7 7.944 1.462 0.405 0.819 1.000 0.667 O 1.196 7 residues pruned to eliminate duplicates Z: 7 2.407 1.335 0.271 0.551 0.667 0.500 CB 0.827 4 residues pruned to eliminate duplicates Z: 6 4.080 1.483 0.594 0.276 1.000 0.400 CB 0.994 Z: 8 7.658 1.689 0.835 0.454 0.714 0.429 N 1.371 8 residues pruned to eliminate duplicates Z: 11 10.705 1.545 0.678 0.877 1.000 0.900 CB 0.948 11 residues pruned to eliminate duplicates Z: 9 12.283 1.669 0.933 0.520 0.875 0.750 N 1.508 11 residues pruned to eliminate duplicates Z: 13 12.456 1.689 0.689 0.733 0.917 0.833 CB 1.116 13 residues pruned to eliminate duplicates Z: 22 16.745 1.511 0.428 0.868 1.000 0.714 CB 1.238 22 residues pruned to eliminate duplicates Z: 11 10.250 1.466 0.728 0.804 1.000 0.700 CB 0.980 11 residues pruned to eliminate duplicates Z: 12 5.539 1.463 0.512 0.334 0.909 0.455 N 0.997 7 1.649 1.232 0.434 0.425 0.667 0.500 CB 0.617 ? Z: 7 7.368 1.621 0.522 0.587 0.833 0.833 C 1.346 8 residues pruned to eliminate duplicates Z: 12 5.875 1.543 0.419 0.517 0.909 0.545 CB 0.874 Z: 7 3.431 1.628 0.840 0.780 0.833 0.667 CB 0.438 6 residues pruned to eliminate duplicates Z: 12 2.713 1.413 0.684 0.211 0.636 0.273 CB 0.759 Z: 39 13.320 1.736 0.631 0.435 0.816 0.526 CB 1.000 45 residues pruned to eliminate duplicates Z: 17 12.514 1.508 0.534 0.896 0.938 0.625 CB 1.033 17 residues pruned to eliminate duplicates Z: 17 14.235 1.577 0.451 0.913 0.938 0.812 CB 1.174 17 residues pruned to eliminate duplicates Z: 13 7.632 1.715 0.430 0.416 0.750 0.583 CB 1.308 13 residues pruned to eliminate duplicates 275 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 8 E: 19 F: 30 G: 10 H: 45 I: 19 J: 17 K: 22 L: 12 M: 20 N: 17 O: 34 CC for partial structure against native data = 40.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.439, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.636, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.639, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.718 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1154 peaks > 0.5 sigma used to seed fragment search Space for about 477 unique residues taking solvent into account 252 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.796 2.025 1.094 0.421 0.778 0.556 N 1.623 B: 15 19.242 1.862 0.789 0.838 0.929 0.786 CB 1.242 C: 9 15.571 2.047 0.864 0.601 0.875 0.750 CB 1.498 10 residues pruned to eliminate duplicates D: 13 12.018 1.954 0.319 0.858 1.000 0.750 CB 0.991 13 residues pruned to eliminate duplicates E: 28 15.980 1.778 0.639 0.535 0.889 0.667 CB 1.147 F: 14 17.144 1.997 0.658 0.529 1.000 0.769 CB 1.395 14 residues pruned to eliminate duplicates G: 13 22.753 2.011 0.656 0.911 1.000 0.917 CB 1.397 13 residues pruned to eliminate duplicates H: 18 24.930 1.780 0.694 0.914 0.941 0.824 CB 1.506 I: 27 15.438 1.706 0.423 0.676 0.962 0.654 CB 1.103 J: 17 23.877 1.843 0.642 0.897 1.000 0.938 CB 1.412 18 residues pruned to eliminate duplicates K: 17 16.247 1.848 0.900 0.524 0.875 0.750 CB 1.291 16 residues pruned to eliminate duplicates L: 11 18.905 1.889 0.622 0.921 1.000 1.000 CB 1.374 M: 18 26.766 1.820 0.892 0.926 0.941 0.706 CB 1.405 17 residues pruned to eliminate duplicates N: 8 4.462 1.676 0.397 0.818 0.857 0.857 CB 0.638 O: 10 12.072 1.921 1.115 0.523 0.778 0.667 CB 1.245 10 residues pruned to eliminate duplicates P: 8 7.799 1.475 0.897 0.544 0.857 0.571 CB 1.177 Q: 16 17.826 1.834 0.560 0.829 0.933 0.733 CB 1.297 16 residues pruned to eliminate duplicates R: 7 7.964 1.875 0.188 0.631 1.000 0.333 CB 1.291 S: 9 7.123 1.728 0.743 0.372 0.875 0.500 CB 1.095 T: 16 17.048 1.908 0.744 0.524 0.933 0.667 CB 1.384 16 residues pruned to eliminate duplicates U: 19 22.135 1.769 0.465 0.891 0.944 0.889 CB 1.531 19 residues pruned to eliminate duplicates V: 18 23.371 1.787 0.575 0.915 0.941 0.824 N 1.513 18 residues pruned to eliminate duplicates W: 11 7.315 1.731 0.445 0.491 0.900 0.600 CB 1.038 X: 19 24.316 1.719 0.783 0.887 1.000 0.944 N 1.348 19 residues pruned to eliminate duplicates Y: 17 12.810 1.867 0.867 0.477 0.938 0.562 CB 1.002 Z: 9 16.517 2.065 1.108 0.603 0.875 0.750 CB 1.390 9 residues pruned to eliminate duplicates Z: 12 20.149 1.999 0.835 0.936 1.000 0.909 CB 1.154 12 residues pruned to eliminate duplicates Z: 18 18.130 1.688 0.623 0.915 1.000 0.824 CB 1.134 Z: 18 25.769 1.820 0.659 0.913 0.941 0.824 CA 1.557 18 residues pruned to eliminate duplicates Z: 10 6.544 1.759 0.500 0.626 0.778 0.444 CB 0.944 7 residues pruned to eliminate duplicates Z: 13 10.926 1.591 0.262 0.887 1.000 0.833 O 1.132 Z: 12 6.031 1.781 0.186 0.412 0.818 0.545 CB 1.154 Z: 11 6.668 1.697 0.360 0.539 1.000 0.700 CB 0.879 14 residues pruned to eliminate duplicates Z: 19 14.464 1.564 0.281 0.886 1.000 0.944 O 1.228 13 residues pruned to eliminate duplicates Z: 9 9.793 1.837 0.620 0.543 0.875 0.625 CB 1.275 9 residues pruned to eliminate duplicates Z: 7 6.150 1.760 0.677 0.564 0.833 0.500 CB 0.960 7 residues pruned to eliminate duplicates Z: 21 11.442 1.748 0.295 0.554 0.900 0.600 CB 1.191 21 residues pruned to eliminate duplicates Z: 16 29.126 1.921 0.769 0.922 1.000 0.867 CB 1.557 16 residues pruned to eliminate duplicates Z: 20 17.345 1.563 0.769 0.871 0.947 0.737 CB 1.108 13 residues pruned to eliminate duplicates Z: 11 19.653 1.858 0.544 0.915 1.000 1.000 CB 1.531 11 residues pruned to eliminate duplicates Z: 6 7.197 1.692 1.036 0.423 0.800 0.400 N 1.266 Z: 14 12.640 1.601 0.419 0.818 0.923 0.846 CB 1.268 14 residues pruned to eliminate duplicates Z: 15 24.307 1.937 0.622 0.901 1.000 0.786 CB 1.476 15 residues pruned to eliminate duplicates Z: 7 6.988 1.600 0.628 0.534 0.833 0.500 N 1.272 Z: 23 14.692 1.610 0.380 0.862 0.955 0.818 CB 1.084 23 residues pruned to eliminate duplicates Z: 10 10.844 1.715 0.610 0.760 1.000 0.667 CB 1.039 Z: 12 13.493 1.905 0.980 0.517 0.818 0.636 CB 1.296 11 residues pruned to eliminate duplicates Z: 6 5.853 1.748 0.829 0.806 1.000 1.000 CB 0.627 Z: 11 12.765 1.807 0.634 0.791 0.900 0.800 CB 1.176 11 residues pruned to eliminate duplicates Z: 18 21.642 1.819 0.524 0.865 1.000 0.824 CB 1.387 18 residues pruned to eliminate duplicates Z: 17 26.679 1.866 0.842 0.923 1.000 0.688 CB 1.364 18 residues pruned to eliminate duplicates Z: 6 4.857 1.620 0.312 0.650 0.800 0.600 N 1.111 5 residues pruned to eliminate duplicates Z: 7 8.825 1.709 0.962 0.818 1.000 0.833 CB 0.815 6 residues pruned to eliminate duplicates Z: 10 9.001 1.630 0.725 0.644 1.000 0.667 CB 0.933 10 residues pruned to eliminate duplicates Z: 11 8.489 1.539 0.368 0.832 1.000 1.000 CB 0.957 11 residues pruned to eliminate duplicates Z: 12 8.401 1.664 0.693 0.412 0.818 0.455 N 1.206 Z: 14 7.747 1.570 0.667 0.583 0.846 0.538 CB 0.896 14 residues pruned to eliminate duplicates Z: 19 17.415 1.652 0.757 0.883 0.889 0.667 CB 1.150 18 residues pruned to eliminate duplicates Z: 10 14.849 1.786 0.779 0.868 1.000 0.778 CB 1.138 10 residues pruned to eliminate duplicates Z: 7 2.627 1.674 -0.068 0.218 0.833 0.333 CB 1.149 Z: 6 2.201 1.373 0.526 0.622 1.000 0.600 CB 0.419 Z: 17 16.767 1.620 0.574 0.892 1.000 0.750 CB 1.181 19 residues pruned to eliminate duplicates Z: 13 7.884 1.646 0.707 0.456 0.750 0.667 CB 1.130 11 residues pruned to eliminate duplicates Z: 13 8.056 1.855 0.581 0.307 0.917 0.667 CB 1.072 13 residues pruned to eliminate duplicates Z: 7 13.676 1.847 1.290 0.757 0.833 0.833 CB 1.260 7 residues pruned to eliminate duplicates Z: 14 8.563 1.757 0.499 0.470 0.846 0.615 CB 1.099 14 residues pruned to eliminate duplicates Z: 17 23.573 1.834 0.715 0.922 0.875 0.875 CB 1.506 16 residues pruned to eliminate duplicates Z: 21 14.061 1.628 0.634 0.870 0.950 0.850 CB 0.908 21 residues pruned to eliminate duplicates Z: 9 10.603 1.684 0.445 0.820 0.875 0.875 CA 1.335 9 residues pruned to eliminate duplicates Z: 30 15.314 1.779 0.485 0.635 0.862 0.586 CB 1.101 15 residues pruned to eliminate duplicates Z: 6 4.871 1.688 0.435 0.647 0.800 0.600 CB 0.980 6 residues pruned to eliminate duplicates Z: 16 13.466 1.758 0.481 0.807 0.933 0.533 CB 1.095 16 residues pruned to eliminate duplicates Z: 17 24.733 1.845 0.593 0.896 1.000 0.812 CB 1.506 17 residues pruned to eliminate duplicates Z: 26 13.137 1.509 0.521 0.834 0.960 0.800 CB 0.894 24 residues pruned to eliminate duplicates Z: 11 10.691 1.761 0.140 0.906 1.000 0.900 CB 1.198 11 residues pruned to eliminate duplicates Z: 15 14.051 1.599 0.474 0.862 1.000 0.786 CB 1.170 15 residues pruned to eliminate duplicates Z: 7 6.539 1.440 0.591 0.697 1.000 1.000 CB 0.974 Z: 7 3.505 1.614 0.454 0.734 1.000 0.667 CB 0.494 7 residues pruned to eliminate duplicates Z: 18 16.970 1.663 0.800 0.891 0.882 0.706 CB 1.120 18 residues pruned to eliminate duplicates Z: 10 11.019 1.552 0.657 0.878 1.000 0.889 CB 1.037 10 residues pruned to eliminate duplicates Z: 18 17.717 1.665 0.826 0.885 0.941 0.647 CB 1.084 19 residues pruned to eliminate duplicates Z: 12 10.532 1.573 0.737 0.541 0.909 0.636 N 1.228 12 residues pruned to eliminate duplicates Z: 16 6.264 1.597 0.294 0.397 0.733 0.600 N 1.190 8 residues pruned to eliminate duplicates Z: 6 4.051 1.370 0.669 0.517 0.800 0.800 CB 0.974 Z: 11 10.829 1.824 0.431 0.692 0.900 0.500 CB 1.223 10 residues pruned to eliminate duplicates Z: 6 11.171 1.700 0.991 0.787 1.000 0.800 CB 1.147 Z: 6 5.382 1.682 0.396 0.398 1.000 0.600 N 1.141 Z: 12 9.191 1.571 0.152 0.848 0.909 0.727 CB 1.248 12 residues pruned to eliminate duplicates Z: 16 27.461 1.933 0.818 0.844 0.933 0.800 CB 1.608 16 residues pruned to eliminate duplicates Z: 10 3.537 1.690 0.544 0.900 1.000 0.889 CB 0.323 Z: 16 14.798 1.612 0.800 0.855 0.867 0.667 CB 1.121 16 residues pruned to eliminate duplicates Z: 9 7.364 1.600 0.263 0.800 1.000 0.875 CB 0.990 9 residues pruned to eliminate duplicates Z: 18 19.596 1.696 0.651 0.916 1.000 0.882 CB 1.199 18 residues pruned to eliminate duplicates Z: 19 13.058 1.640 0.231 0.910 1.000 1.000 CB 1.082 19 residues pruned to eliminate duplicates Z: 13 13.025 1.584 0.783 0.871 0.917 0.833 CB 1.059 13 residues pruned to eliminate duplicates Z: 14 6.709 1.735 0.600 0.435 0.692 0.538 CB 1.036 8 residues pruned to eliminate duplicates Z: 8 3.415 1.435 0.485 0.351 0.857 0.571 CB 0.831 Z: 11 15.096 1.771 0.662 0.902 0.900 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 18 24.511 1.772 0.645 0.927 0.941 0.882 CA 1.518 18 residues pruned to eliminate duplicates Z: 6 6.854 1.571 0.811 0.786 1.000 0.800 CB 0.838 Z: 6 3.481 1.637 -0.142 0.559 0.800 0.400 O 1.308 6 residues pruned to eliminate duplicates Z: 10 5.912 1.388 0.510 0.343 0.889 0.444 O 1.254 10 residues pruned to eliminate duplicates Z: 6 3.677 1.604 -0.128 0.601 1.000 0.400 CB 1.068 5 residues pruned to eliminate duplicates Z: 12 5.669 1.830 0.181 0.425 0.818 0.727 CB 1.045 12 residues pruned to eliminate duplicates Z: 17 17.869 1.775 0.956 0.785 0.875 0.750 CB 1.145 16 residues pruned to eliminate duplicates Z: 20 7.310 1.738 0.529 0.323 0.789 0.579 CB 0.971 20 residues pruned to eliminate duplicates Z: 29 12.752 1.781 0.268 0.495 0.857 0.607 CB 1.252 29 residues pruned to eliminate duplicates Z: 8 5.167 1.483 0.439 0.457 1.000 0.857 CB 0.956 7 residues pruned to eliminate duplicates Z: 8 5.951 1.635 0.590 0.369 0.857 0.286 CB 1.161 Z: 6 5.977 1.869 0.104 0.773 1.000 0.800 CB 1.018 6 residues pruned to eliminate duplicates Z: 6 6.386 1.557 0.786 0.860 1.000 0.800 CB 0.755 Z: 9 8.211 1.600 0.341 0.810 1.000 0.750 CB 1.033 13 residues pruned to eliminate duplicates Z: 20 16.930 1.645 0.553 0.895 0.947 0.684 CB 1.150 20 residues pruned to eliminate duplicates Z: 7 5.498 1.551 0.679 0.439 1.000 0.500 N 0.919 Z: 10 14.543 1.890 1.011 0.595 0.889 0.778 CB 1.310 10 residues pruned to eliminate duplicates Z: 13 3.723 1.622 0.244 0.235 0.667 0.417 CB 1.087 13 residues pruned to eliminate duplicates Z: 6 9.362 1.732 0.289 0.824 1.000 1.000 O 1.417 6 residues pruned to eliminate duplicates Z: 14 5.875 1.704 0.258 0.450 0.846 0.538 CB 0.946 14 residues pruned to eliminate duplicates Z: 9 11.823 1.760 0.792 0.685 0.875 0.750 CB 1.278 Z: 19 17.515 1.629 0.539 0.890 1.000 0.833 CB 1.185 18 residues pruned to eliminate duplicates Z: 13 11.409 1.870 0.672 0.488 0.917 0.583 CB 1.164 13 residues pruned to eliminate duplicates Z: 11 13.085 1.746 0.285 0.903 1.000 0.900 CB 1.315 11 residues pruned to eliminate duplicates Z: 7 3.675 1.406 0.488 0.414 0.833 0.667 N 0.942 Z: 14 10.703 1.694 0.604 0.654 0.923 0.769 CB 1.025 14 residues pruned to eliminate duplicates Z: 13 17.114 1.834 0.800 0.754 0.917 0.500 CB 1.302 20 residues pruned to eliminate duplicates Z: 13 4.348 1.499 0.464 0.321 0.750 0.583 CB 0.929 12 residues pruned to eliminate duplicates 7 1.995 1.634 0.466 0.798 0.833 0.500 CB 0.314 ? Z: 10 4.089 1.537 0.112 0.878 1.000 1.000 CB 0.579 10 residues pruned to eliminate duplicates Z: 13 10.313 1.659 0.547 0.564 1.000 0.833 CB 1.089 10 residues pruned to eliminate duplicates 8 1.386 1.046 0.646 0.207 0.714 0.429 CB 0.602 ? Z: 12 10.290 1.393 0.784 0.763 0.909 0.636 CB 1.087 12 residues pruned to eliminate duplicates Z: 11 15.185 1.739 0.600 0.873 1.000 0.700 CB 1.257 10 residues pruned to eliminate duplicates Z: 10 12.708 1.852 0.294 0.870 1.000 0.889 CB 1.290 10 residues pruned to eliminate duplicates Z: 7 2.979 1.411 0.336 0.410 0.667 0.333 CB 1.064 6 residues pruned to eliminate duplicates Z: 6 3.281 1.529 0.279 0.552 0.600 0.600 CB 1.189 Z: 7 3.560 1.370 0.262 0.414 0.833 0.500 C 1.104 Z: 21 16.406 1.704 0.785 0.640 0.900 0.350 CB 1.176 17 residues pruned to eliminate duplicates Z: 20 15.643 1.601 0.484 0.890 0.947 0.789 CB 1.147 18 residues pruned to eliminate duplicates Z: 12 6.488 1.479 0.539 0.491 0.909 0.636 CB 0.954 Z: 16 11.558 1.514 0.597 0.865 1.000 0.867 CB 0.904 16 residues pruned to eliminate duplicates Z: 17 6.621 1.533 0.233 0.598 0.688 0.562 N 1.161 17 residues pruned to eliminate duplicates Z: 18 10.846 1.627 0.664 0.535 0.882 0.471 CB 1.064 18 residues pruned to eliminate duplicates Z: 6 6.867 1.618 0.557 0.550 1.000 0.600 N 1.161 Z: 16 12.405 1.570 0.403 0.801 0.867 0.667 CB 1.289 16 residues pruned to eliminate duplicates Z: 8 2.920 1.572 0.193 0.333 0.714 0.429 CB 0.989 8 residues pruned to eliminate duplicates Z: 10 3.390 1.217 0.656 0.647 0.667 0.444 CB 0.733 Z: 12 4.458 1.492 0.341 0.234 0.727 0.364 CB 1.258 Z: 12 6.238 1.553 0.657 0.507 0.909 0.364 CB 0.798 12 residues pruned to eliminate duplicates Z: 8 10.311 1.464 0.683 0.853 1.000 0.857 CB 1.168 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 12.019 1.816 0.710 0.832 1.000 0.600 CB 1.300 7 residues pruned to eliminate duplicates Z: 7 11.774 1.795 0.498 0.893 1.000 0.833 CB 1.283 14 residues pruned to eliminate duplicates Z: 8 6.631 1.721 0.546 0.826 0.857 0.857 CB 0.829 8 residues pruned to eliminate duplicates Z: 15 15.917 1.814 0.541 0.638 1.000 0.714 CB 1.337 11 residues pruned to eliminate duplicates Z: 9 13.407 1.870 0.536 0.852 1.000 0.750 CB 1.220 9 residues pruned to eliminate duplicates Z: 15 13.235 1.710 0.613 0.668 0.857 0.643 CB 1.281 15 residues pruned to eliminate duplicates Z: 15 14.939 1.775 0.606 0.588 0.929 0.714 CB 1.387 16 residues pruned to eliminate duplicates Z: 10 19.683 1.889 0.671 0.915 1.000 1.000 CB 1.469 10 residues pruned to eliminate duplicates Z: 11 20.085 1.869 0.625 0.911 1.000 0.900 CB 1.482 11 residues pruned to eliminate duplicates Z: 16 15.457 1.729 0.685 0.614 0.933 0.600 CB 1.317 15 residues pruned to eliminate duplicates Z: 10 20.621 1.971 0.656 0.903 1.000 0.889 CB 1.501 10 residues pruned to eliminate duplicates Z: 10 5.429 1.639 0.328 0.472 0.778 0.444 N 1.100 Z: 11 10.396 1.729 0.596 0.787 0.900 0.500 CB 1.029 11 residues pruned to eliminate duplicates Z: 10 6.688 1.535 0.489 0.856 1.000 0.778 CB 0.720 10 residues pruned to eliminate duplicates Z: 11 7.790 1.608 0.459 0.514 1.000 0.800 CB 1.035 10 residues pruned to eliminate duplicates Z: 12 7.437 1.384 0.385 0.737 0.909 0.545 CB 1.041 12 residues pruned to eliminate duplicates Z: 11 6.275 1.659 0.508 0.715 0.900 0.800 CB 0.725 11 residues pruned to eliminate duplicates Z: 10 5.033 1.503 0.358 0.652 0.889 0.667 CB 0.803 10 residues pruned to eliminate duplicates Z: 15 7.130 1.521 0.491 0.545 0.857 0.571 CB 0.938 15 residues pruned to eliminate duplicates Z: 26 19.464 1.800 0.486 0.754 0.880 0.680 CB 1.319 25 residues pruned to eliminate duplicates Z: 19 22.068 1.776 0.649 0.827 0.944 0.778 CB 1.418 19 residues pruned to eliminate duplicates Z: 19 18.197 1.871 0.273 0.759 1.000 0.889 CB 1.430 19 residues pruned to eliminate duplicates Z: 22 18.653 1.833 0.539 0.685 0.905 0.857 CB 1.346 22 residues pruned to eliminate duplicates Z: 20 17.709 1.849 0.359 0.748 1.000 0.789 CB 1.295 20 residues pruned to eliminate duplicates Z: 20 17.831 1.865 0.298 0.769 0.947 0.789 CB 1.405 20 residues pruned to eliminate duplicates Z: 19 21.293 1.875 0.533 0.758 1.000 0.833 CB 1.388 19 residues pruned to eliminate duplicates Z: 43 21.457 1.788 0.580 0.665 0.929 0.690 CB 1.084 29 residues pruned to eliminate duplicates Z: 17 26.580 1.857 0.572 0.927 1.000 0.938 CB 1.596 17 residues pruned to eliminate duplicates Z: 21 21.327 1.845 0.531 0.779 1.000 0.750 CB 1.319 21 residues pruned to eliminate duplicates Z: 20 20.970 1.864 0.445 0.825 1.000 0.842 CB 1.347 20 residues pruned to eliminate duplicates Z: 21 20.557 1.864 0.466 0.747 1.000 0.850 CB 1.348 21 residues pruned to eliminate duplicates Z: 21 21.627 1.831 0.669 0.720 1.000 0.700 CB 1.298 21 residues pruned to eliminate duplicates Z: 37 24.697 1.819 0.545 0.682 0.972 0.694 CB 1.274 49 residues pruned to eliminate duplicates Z: 18 29.200 1.806 0.891 0.908 0.941 0.765 N 1.564 18 residues pruned to eliminate duplicates Z: 20 19.589 1.843 0.721 0.734 0.947 0.684 CB 1.212 20 residues pruned to eliminate duplicates Z: 18 24.105 1.828 0.731 0.864 0.941 0.882 CB 1.439 18 residues pruned to eliminate duplicates Z: 10 9.686 1.723 0.416 0.784 1.000 0.778 CB 1.031 10 residues pruned to eliminate duplicates Z: 20 14.464 1.761 0.668 0.633 0.895 0.579 CB 1.115 20 residues pruned to eliminate duplicates Z: 13 18.108 2.002 0.631 0.883 1.000 0.917 CB 1.157 13 residues pruned to eliminate duplicates Z: 19 11.897 1.775 0.456 0.644 0.833 0.556 CB 1.138 19 residues pruned to eliminate duplicates Z: 17 14.852 1.861 0.493 0.741 0.938 0.750 CB 1.149 17 residues pruned to eliminate duplicates Z: 15 17.096 1.949 0.517 0.808 0.929 0.857 CB 1.273 15 residues pruned to eliminate duplicates Z: 18 14.342 1.814 0.750 0.650 0.765 0.529 CB 1.246 18 residues pruned to eliminate duplicates Z: 16 16.164 1.892 0.585 0.721 0.867 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 15 17.002 1.940 0.606 0.751 0.929 0.500 CB 1.255 15 residues pruned to eliminate duplicates Z: 17 15.022 1.811 0.592 0.644 0.938 0.438 CB 1.214 17 residues pruned to eliminate duplicates Z: 24 10.769 1.731 0.558 0.484 0.739 0.565 CB 1.145 24 residues pruned to eliminate duplicates Z: 16 19.895 1.891 0.784 0.810 0.933 0.533 CB 1.245 16 residues pruned to eliminate duplicates Z: 17 17.897 1.918 0.594 0.718 1.000 0.688 CB 1.202 23 residues pruned to eliminate duplicates Z: 16 21.126 1.860 0.672 0.868 1.000 0.867 CB 1.282 16 residues pruned to eliminate duplicates Z: 18 15.113 1.814 0.742 0.722 0.941 0.824 CB 1.008 18 residues pruned to eliminate duplicates Z: 34 16.837 1.738 0.514 0.624 0.909 0.697 CB 1.091 31 residues pruned to eliminate duplicates Z: 9 7.478 1.543 0.342 0.827 1.000 0.625 CB 0.962 9 residues pruned to eliminate duplicates Z: 30 17.367 1.750 0.593 0.675 0.931 0.690 CB 1.058 29 residues pruned to eliminate duplicates Z: 10 7.017 1.441 0.391 0.860 0.889 0.556 CB 0.966 10 residues pruned to eliminate duplicates Z: 32 16.832 1.748 0.449 0.696 0.903 0.677 CB 1.105 32 residues pruned to eliminate duplicates Z: 8 6.720 1.676 0.147 0.850 1.000 0.857 CB 0.979 8 residues pruned to eliminate duplicates Z: 10 6.590 1.625 0.491 0.551 0.778 0.667 CB 1.110 12 residues pruned to eliminate duplicates Z: 8 7.668 1.671 0.455 0.763 0.857 0.571 CB 1.101 8 residues pruned to eliminate duplicates Z: 13 8.206 1.570 0.443 0.589 0.833 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 31 16.714 1.709 0.502 0.661 0.900 0.733 CB 1.138 31 residues pruned to eliminate duplicates Z: 6 4.268 1.498 0.762 0.437 0.600 0.600 N 1.286 5 residues pruned to eliminate duplicates Z: 9 7.329 1.721 0.173 0.746 1.000 0.625 CB 1.030 9 residues pruned to eliminate duplicates Z: 10 6.062 1.670 0.308 0.512 0.778 0.333 CB 1.174 10 residues pruned to eliminate duplicates Z: 26 17.014 1.777 0.711 0.604 0.960 0.440 CB 1.056 26 residues pruned to eliminate duplicates Z: 8 6.160 1.886 0.258 0.594 0.857 0.714 CB 1.046 8 residues pruned to eliminate duplicates Z: 13 4.607 1.649 0.489 0.365 0.583 0.417 N 1.074 13 residues pruned to eliminate duplicates Z: 15 7.205 1.646 0.531 0.473 0.857 0.571 CB 0.916 15 residues pruned to eliminate duplicates Z: 9 8.775 1.850 0.450 0.527 0.875 0.500 CB 1.287 9 residues pruned to eliminate duplicates Z: 17 6.879 1.625 0.388 0.304 0.875 0.625 CB 1.085 9 residues pruned to eliminate duplicates Z: 7 3.402 1.509 0.404 0.382 0.833 0.667 N 0.892 7 residues pruned to eliminate duplicates Z: 9 8.891 1.959 0.276 0.572 0.875 0.625 CB 1.341 9 residues pruned to eliminate duplicates Z: 9 9.522 1.812 0.720 0.486 0.750 0.625 N 1.461 9 residues pruned to eliminate duplicates Z: 24 14.103 1.703 0.636 0.567 0.826 0.652 CB 1.197 24 residues pruned to eliminate duplicates Z: 20 10.140 1.689 0.330 0.573 0.789 0.421 CB 1.222 20 residues pruned to eliminate duplicates Z: 22 12.282 1.824 0.294 0.499 0.952 0.667 CB 1.194 22 residues pruned to eliminate duplicates Z: 26 11.627 1.661 0.406 0.521 0.800 0.440 CB 1.219 26 residues pruned to eliminate duplicates Z: 23 14.425 1.783 0.376 0.542 0.955 0.500 CB 1.260 23 residues pruned to eliminate duplicates Z: 23 17.677 1.781 0.591 0.627 0.955 0.545 CB 1.236 30 residues pruned to eliminate duplicates Z: 9 10.762 1.637 0.696 0.771 1.000 0.875 CB 1.078 9 residues pruned to eliminate duplicates Z: 24 16.747 1.731 0.498 0.637 0.913 0.478 CB 1.297 24 residues pruned to eliminate duplicates Z: 24 17.179 1.682 0.450 0.703 0.913 0.522 CB 1.337 24 residues pruned to eliminate duplicates Z: 13 9.343 1.650 0.450 0.499 0.917 0.667 CB 1.230 13 residues pruned to eliminate duplicates Z: 17 9.108 1.596 0.504 0.707 0.875 0.688 CB 0.898 17 residues pruned to eliminate duplicates Z: 19 15.153 1.768 0.452 0.715 0.944 0.722 CB 1.213 19 residues pruned to eliminate duplicates Z: 19 12.841 1.785 0.517 0.608 0.889 0.500 CB 1.135 19 residues pruned to eliminate duplicates Z: 26 11.279 1.666 0.234 0.588 0.960 0.680 CB 1.050 26 residues pruned to eliminate duplicates Z: 13 8.289 1.604 0.462 0.686 0.833 0.667 CB 1.032 13 residues pruned to eliminate duplicates Z: 11 9.580 1.680 0.305 0.816 1.000 0.800 CB 1.050 11 residues pruned to eliminate duplicates Z: 13 9.151 1.564 0.645 0.842 0.917 0.833 CB 0.834 13 residues pruned to eliminate duplicates Z: 13 12.621 1.643 0.519 0.860 1.000 0.667 CB 1.074 13 residues pruned to eliminate duplicates Z: 9 7.567 1.551 0.641 0.807 1.000 0.625 CB 0.804 9 residues pruned to eliminate duplicates Z: 10 11.176 1.636 0.888 0.816 0.889 0.778 CB 1.032 10 residues pruned to eliminate duplicates Z: 18 11.402 1.608 0.759 0.754 0.824 0.647 CB 0.946 18 residues pruned to eliminate duplicates Z: 16 12.165 1.497 0.977 0.728 0.867 0.533 CB 0.998 16 residues pruned to eliminate duplicates Z: 29 16.774 1.701 0.639 0.729 0.893 0.571 CB 1.037 29 residues pruned to eliminate duplicates Z: 13 8.669 1.485 0.846 0.807 0.917 0.583 CB 0.762 13 residues pruned to eliminate duplicates Z: 7 6.245 1.398 0.527 0.846 0.833 0.833 CB 1.065 Z: 19 12.057 1.488 0.841 0.840 0.944 0.667 CB 0.819 26 residues pruned to eliminate duplicates Z: 11 9.274 1.769 0.626 0.559 1.000 0.600 CB 0.962 8 residues pruned to eliminate duplicates Z: 6 4.599 1.501 0.915 0.401 1.000 0.800 N 0.794 6 residues pruned to eliminate duplicates Z: 10 11.734 1.922 0.598 0.550 1.000 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 8 9.415 1.830 0.977 0.378 0.857 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 9 7.834 1.732 0.494 0.493 0.875 0.625 CB 1.232 9 residues pruned to eliminate duplicates Z: 8 9.748 1.868 0.821 0.469 0.857 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 21 11.972 1.635 0.634 0.479 1.000 0.600 CB 1.023 15 residues pruned to eliminate duplicates Z: 6 2.873 1.581 0.363 0.395 0.800 0.600 CB 0.833 6 residues pruned to eliminate duplicates Z: 21 10.238 1.548 0.662 0.406 0.900 0.550 N 1.092 17 residues pruned to eliminate duplicates Z: 6 5.185 1.266 0.776 0.461 1.000 0.600 CA 1.073 6 residues pruned to eliminate duplicates Z: 12 10.019 1.661 0.541 0.523 0.909 0.455 CB 1.269 14 residues pruned to eliminate duplicates Z: 9 10.924 1.537 0.316 0.852 1.000 0.875 CB 1.413 7 residues pruned to eliminate duplicates Z: 12 8.780 1.439 0.324 0.904 0.909 0.545 CB 1.088 12 residues pruned to eliminate duplicates Z: 12 7.887 1.548 0.264 0.544 0.909 0.545 CB 1.281 12 residues pruned to eliminate duplicates Z: 17 10.386 1.542 0.118 0.720 1.000 0.625 CB 1.233 17 residues pruned to eliminate duplicates Z: 24 8.118 1.512 0.174 0.566 0.783 0.522 CB 1.143 24 residues pruned to eliminate duplicates Z: 12 5.954 1.583 0.086 0.561 0.818 0.364 O 1.201 12 residues pruned to eliminate duplicates Z: 7 2.907 1.590 0.063 0.571 0.667 0.333 N 0.983 7 residues pruned to eliminate duplicates Z: 11 3.762 1.551 0.032 0.487 0.600 0.400 N 1.255 11 residues pruned to eliminate duplicates Z: 14 8.958 1.571 0.369 0.606 0.846 0.538 CB 1.234 14 residues pruned to eliminate duplicates Z: 16 9.299 1.596 0.375 0.730 0.867 0.467 CB 1.026 23 residues pruned to eliminate duplicates Z: 16 9.046 1.559 0.234 0.758 0.867 0.667 CB 1.113 16 residues pruned to eliminate duplicates Z: 19 9.374 1.573 0.349 0.651 0.833 0.611 CB 1.085 19 residues pruned to eliminate duplicates Z: 18 11.453 1.559 0.383 0.701 0.882 0.588 CB 1.216 18 residues pruned to eliminate duplicates Z: 21 15.488 1.568 0.548 0.759 1.000 0.750 CB 1.133 21 residues pruned to eliminate duplicates Z: 17 12.363 1.545 0.779 0.690 0.812 0.375 N 1.163 17 residues pruned to eliminate duplicates Z: 16 11.558 1.548 0.441 0.859 0.867 0.667 CB 1.136 16 residues pruned to eliminate duplicates Z: 14 11.377 1.588 0.454 0.783 0.923 0.615 CB 1.154 14 residues pruned to eliminate duplicates Z: 20 12.787 1.524 0.797 0.726 0.895 0.474 CB 0.977 20 residues pruned to eliminate duplicates Z: 12 18.263 1.899 1.226 0.578 0.909 0.727 CB 1.329 10 residues pruned to eliminate duplicates Z: 6 4.237 1.370 1.128 0.484 0.800 0.800 N 0.825 6 residues pruned to eliminate duplicates Z: 9 16.198 2.032 1.231 0.562 1.000 0.750 CB 1.190 9 residues pruned to eliminate duplicates Z: 13 8.705 1.818 0.725 0.404 0.750 0.500 CB 1.182 13 residues pruned to eliminate duplicates Z: 9 11.346 1.973 0.836 0.482 0.875 0.625 N 1.288 9 residues pruned to eliminate duplicates Z: 12 10.637 1.946 0.930 0.487 0.727 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 10 18.007 2.030 1.249 0.616 0.889 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 15 13.695 1.696 0.273 0.898 1.000 0.786 CB 1.213 16 residues pruned to eliminate duplicates Z: 12 12.624 1.671 0.394 0.918 1.000 0.818 CB 1.152 11 residues pruned to eliminate duplicates Z: 18 16.997 1.707 0.410 0.928 1.000 0.941 CB 1.199 18 residues pruned to eliminate duplicates Z: 19 12.261 1.666 0.447 0.594 0.944 0.611 CB 1.160 40 residues pruned to eliminate duplicates Z: 11 13.945 1.736 0.416 0.875 1.000 0.800 CB 1.305 Z: 17 19.429 1.705 0.584 0.904 1.000 0.688 CB 1.282 10 residues pruned to eliminate duplicates Z: 12 11.823 1.754 0.461 0.884 0.909 0.818 CB 1.106 12 residues pruned to eliminate duplicates Z: 22 12.383 1.654 0.489 0.711 0.905 0.476 CB 1.002 40 residues pruned to eliminate duplicates Z: 16 15.087 1.665 0.544 0.850 0.933 0.733 CB 1.202 Z: 19 19.556 1.687 0.671 0.916 0.944 0.833 CB 1.223 16 residues pruned to eliminate duplicates Z: 19 21.350 1.674 0.855 0.903 1.000 0.722 CB 1.155 19 residues pruned to eliminate duplicates Z: 19 22.734 1.677 0.826 0.935 0.944 0.722 CB 1.291 19 residues pruned to eliminate duplicates Z: 18 22.214 1.694 0.794 0.928 1.000 0.824 CB 1.241 18 residues pruned to eliminate duplicates Z: 24 15.753 1.642 0.364 0.797 0.957 0.478 CB 1.182 24 residues pruned to eliminate duplicates Z: 17 20.100 1.720 0.661 0.890 0.938 0.750 CB 1.350 17 residues pruned to eliminate duplicates Z: 23 16.945 1.614 0.479 0.783 1.000 0.636 CB 1.180 23 residues pruned to eliminate duplicates Z: 18 18.313 1.679 0.737 0.896 0.941 0.647 CB 1.159 18 residues pruned to eliminate duplicates Z: 21 19.130 1.603 0.777 0.847 1.000 0.600 CB 1.115 20 residues pruned to eliminate duplicates Z: 7 7.921 1.540 0.961 0.476 1.000 0.667 CB 1.097 7 residues pruned to eliminate duplicates Z: 16 13.003 1.883 0.847 0.412 0.867 0.600 CB 1.221 16 residues pruned to eliminate duplicates Z: 15 15.174 1.937 0.629 0.392 0.929 0.643 CB 1.553 15 residues pruned to eliminate duplicates Z: 15 16.149 1.945 0.762 0.448 1.000 0.714 CB 1.328 15 residues pruned to eliminate duplicates Z: 16 16.822 1.896 0.855 0.443 0.933 0.600 CB 1.403 16 residues pruned to eliminate duplicates Z: 16 16.913 1.836 0.962 0.497 0.933 0.733 CB 1.302 17 residues pruned to eliminate duplicates Z: 12 8.869 1.651 0.670 0.648 1.000 0.545 CB 0.845 12 residues pruned to eliminate duplicates Z: 14 16.572 2.021 0.812 0.510 0.846 0.769 CB 1.468 14 residues pruned to eliminate duplicates Z: 15 19.296 1.948 0.824 0.612 1.000 0.857 CB 1.305 14 residues pruned to eliminate duplicates Z: 8 6.511 1.764 0.746 0.639 0.857 0.714 CB 0.818 8 residues pruned to eliminate duplicates Z: 37 11.582 1.762 0.420 0.370 0.889 0.500 CB 0.997 45 residues pruned to eliminate duplicates Z: 14 7.025 1.699 0.394 0.545 0.846 0.538 CB 0.931 14 residues pruned to eliminate duplicates Z: 21 8.786 1.607 0.470 0.470 0.850 0.600 CB 1.009 21 residues pruned to eliminate duplicates Z: 22 6.687 1.670 0.456 0.366 0.810 0.476 CB 0.856 22 residues pruned to eliminate duplicates Z: 16 5.476 1.557 0.447 0.398 0.800 0.333 CB 0.873 16 residues pruned to eliminate duplicates Z: 16 8.367 1.842 0.446 0.344 0.933 0.600 CB 1.029 16 residues pruned to eliminate duplicates Z: 33 11.976 1.800 0.594 0.457 0.844 0.469 CB 0.913 33 residues pruned to eliminate duplicates Z: 24 8.721 1.770 0.473 0.466 0.826 0.565 CB 0.874 24 residues pruned to eliminate duplicates Z: 20 9.030 1.827 0.578 0.401 0.842 0.421 CB 0.946 20 residues pruned to eliminate duplicates Z: 27 9.755 1.812 0.431 0.308 0.923 0.500 CB 0.990 27 residues pruned to eliminate duplicates Z: 12 8.686 1.820 0.558 0.289 0.818 0.364 CB 1.431 12 residues pruned to eliminate duplicates Z: 10 10.041 1.824 0.705 0.301 0.889 0.333 N 1.512 10 residues pruned to eliminate duplicates Z: 23 10.910 1.832 0.693 0.369 0.864 0.545 CB 0.999 19 residues pruned to eliminate duplicates Z: 6 6.535 1.757 0.395 0.442 1.000 0.400 N 1.266 6 residues pruned to eliminate duplicates Z: 18 11.672 1.894 0.819 0.409 0.882 0.529 CB 1.024 18 residues pruned to eliminate duplicates Z: 21 8.904 1.863 0.553 0.289 0.850 0.400 CB 1.026 21 residues pruned to eliminate duplicates Z: 23 12.359 1.815 0.719 0.390 1.000 0.591 CB 0.949 21 residues pruned to eliminate duplicates Z: 6 5.645 1.336 1.320 0.575 1.000 0.600 CB 0.757 6 residues pruned to eliminate duplicates Z: 24 11.531 1.792 0.659 0.431 0.870 0.739 CB 1.000 24 residues pruned to eliminate duplicates Z: 13 5.385 1.643 0.472 0.432 0.917 0.500 CB 0.752 13 residues pruned to eliminate duplicates Z: 18 10.262 1.833 0.669 0.393 0.882 0.412 CB 1.032 18 residues pruned to eliminate duplicates Z: 21 10.737 1.830 0.759 0.327 0.950 0.650 CB 0.949 21 residues pruned to eliminate duplicates Z: 38 12.674 1.758 0.624 0.327 0.865 0.378 CB 1.020 38 residues pruned to eliminate duplicates Z: 18 9.625 1.871 0.634 0.377 1.000 0.529 CB 0.870 18 residues pruned to eliminate duplicates Z: 12 4.383 1.694 0.213 0.289 0.818 0.545 CB 0.995 12 residues pruned to eliminate duplicates Z: 6 4.554 1.624 0.259 0.279 1.000 0.800 CB 1.278 6 residues pruned to eliminate duplicates 278 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 22 D: 52 E: 37 F: 11 G: 12 H: 20 I: 15 J: 10 K: 78 CC for partial structure against native data = 41.77 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.443, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.512, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.716 for dens.mod. cycle 9 = 0.300, Contrast = 0.639, Connect. = 0.718 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1190 peaks > 0.5 sigma used to seed fragment search Space for about 477 unique residues taking solvent into account 262 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 17.396 1.913 0.319 0.912 1.000 0.846 CB 1.354 B: 9 5.038 1.734 0.467 0.490 0.875 0.625 CB 0.808 C: 7 8.909 1.864 0.095 0.892 1.000 0.833 CB 1.280 D: 11 14.150 1.879 0.515 0.884 1.000 0.700 CB 1.136 11 residues pruned to eliminate duplicates E: 11 11.778 1.965 0.703 0.544 0.900 0.800 CB 1.184 F: 6 11.506 1.817 0.444 0.881 1.000 0.800 CB 1.419 6 residues pruned to eliminate duplicates G: 6 3.535 1.474 0.780 0.292 0.800 0.400 N 0.951 H: 7 7.844 1.690 0.622 0.629 0.833 0.667 CB 1.242 I: 16 18.565 1.858 0.337 0.852 0.933 0.867 CB 1.529 J: 12 5.874 1.662 0.374 0.377 0.909 0.636 CB 0.973 K: 17 21.440 1.828 0.429 0.930 1.000 1.000 CA 1.435 16 residues pruned to eliminate duplicates L: 6 9.185 1.769 0.858 0.761 1.000 0.600 CB 0.991 M: 6 5.393 1.929 0.166 0.516 0.800 0.600 CB 1.319 N: 10 12.955 1.949 0.675 0.601 0.889 0.667 CB 1.352 10 residues pruned to eliminate duplicates O: 11 6.886 1.771 0.561 0.387 0.900 0.400 CB 0.987 9 residues pruned to eliminate duplicates P: 16 13.844 1.803 0.828 0.490 0.933 0.800 CB 1.173 Q: 15 13.717 1.806 0.743 0.404 0.929 0.714 N 1.387 15 residues pruned to eliminate duplicates R: 11 18.618 1.931 0.704 0.887 1.000 0.800 CB 1.290 11 residues pruned to eliminate duplicates S: 11 3.650 1.627 0.201 0.347 0.800 0.500 CB 0.871 11 residues pruned to eliminate duplicates T: 7 13.610 1.918 0.804 0.710 1.000 0.833 CB 1.328 8 residues pruned to eliminate duplicates U: 16 22.356 1.885 0.432 0.930 1.000 1.000 CA 1.496 17 residues pruned to eliminate duplicates V: 10 9.331 1.951 0.320 0.435 0.889 0.444 CB 1.453 W: 24 13.836 1.561 0.668 0.827 0.957 0.478 CB 0.873 X: 6 2.375 1.659 -0.373 0.664 0.800 0.600 C 1.096 Y: 22 15.260 1.613 0.526 0.861 0.857 0.667 CB 1.160 Z: 12 13.526 1.838 0.482 0.878 0.909 0.818 CB 1.195 Z: 14 12.773 1.564 0.517 0.906 0.923 0.846 CB 1.151 14 residues pruned to eliminate duplicates Z: 8 4.370 1.665 0.182 0.849 1.000 0.857 CB 0.622 8 residues pruned to eliminate duplicates Z: 6 7.628 1.775 0.242 0.856 1.000 1.000 CB 1.141 Z: 6 7.835 1.933 0.961 0.531 0.800 0.600 CB 1.120 Z: 12 12.366 1.634 0.243 0.886 1.000 0.818 CB 1.325 7 residues pruned to eliminate duplicates Z: 17 7.228 1.721 0.192 0.419 0.875 0.500 CB 1.096 Z: 7 4.643 1.753 0.251 0.290 0.833 0.500 N 1.312 4 residues pruned to eliminate duplicates Z: 8 6.322 1.516 0.437 0.522 0.857 0.714 O 1.253 Z: 16 16.777 1.824 0.385 0.890 1.000 0.733 CB 1.234 13 residues pruned to eliminate duplicates Z: 21 15.702 1.590 0.376 0.902 0.950 0.850 CB 1.205 22 residues pruned to eliminate duplicates Z: 12 5.255 1.723 0.188 0.410 0.636 0.545 CB 1.337 6 residues pruned to eliminate duplicates Z: 14 22.610 1.890 0.521 0.936 1.000 1.000 CA 1.519 14 residues pruned to eliminate duplicates Z: 16 18.802 1.878 0.244 0.919 1.000 0.867 CB 1.464 16 residues pruned to eliminate duplicates Z: 7 11.080 1.861 0.565 0.832 1.000 0.667 CB 1.166 5 residues pruned to eliminate duplicates Z: 16 27.663 1.735 0.945 0.945 1.000 0.867 N 1.465 16 residues pruned to eliminate duplicates Z: 10 8.492 1.604 0.713 0.418 1.000 0.333 CB 1.123 8 residues pruned to eliminate duplicates Z: 15 15.049 1.878 0.824 0.483 1.000 0.714 CB 1.194 14 residues pruned to eliminate duplicates Z: 20 18.767 1.666 0.656 0.868 0.947 0.789 CB 1.205 Z: 16 23.076 1.889 0.426 0.912 1.000 0.867 CB 1.567 15 residues pruned to eliminate duplicates Z: 19 11.885 1.613 0.414 0.821 0.833 0.667 CB 1.116 19 residues pruned to eliminate duplicates Z: 18 20.407 1.705 0.860 0.925 1.000 0.882 CB 1.096 20 residues pruned to eliminate duplicates Z: 6 3.849 1.954 -0.147 0.645 1.000 0.600 CB 0.902 5 residues pruned to eliminate duplicates Z: 15 9.543 1.858 0.729 0.425 1.000 0.571 CB 0.858 Z: 12 10.097 1.504 0.511 0.831 1.000 0.818 CB 1.007 Z: 7 10.969 1.753 0.531 0.831 1.000 0.667 CB 1.254 9 residues pruned to eliminate duplicates 7 0.520 1.683 0.813 0.876 1.000 0.667 CB 0.051 ? Z: 8 8.662 1.725 0.377 0.875 1.000 0.857 CB 1.002 Z: 22 6.609 1.604 0.384 0.347 0.905 0.476 CB 0.848 28 residues pruned to eliminate duplicates Z: 15 19.126 1.814 0.535 0.876 0.929 0.857 CB 1.437 15 residues pruned to eliminate duplicates Z: 15 19.720 1.748 0.528 0.938 1.000 0.857 CB 1.372 15 residues pruned to eliminate duplicates Z: 8 8.076 1.608 0.794 0.467 0.857 0.714 CB 1.278 Z: 6 7.133 1.653 0.835 0.658 0.800 0.800 O 1.135 8 residues pruned to eliminate duplicates Z: 11 4.824 1.655 0.492 0.409 0.800 0.400 N 0.850 Z: 7 4.728 1.412 0.185 0.808 1.000 0.833 CB 0.882 Z: 11 9.665 1.576 0.288 0.818 0.900 0.500 O 1.269 11 residues pruned to eliminate duplicates Z: 6 3.867 1.602 0.714 0.439 0.600 0.600 N 1.119 6 residues pruned to eliminate duplicates Z: 6 2.509 1.665 -0.035 0.449 0.600 0.600 N 1.227 Z: 9 7.368 1.696 0.796 0.820 0.875 0.750 CB 0.740 Z: 8 10.927 1.760 0.789 0.657 1.000 0.857 CA 1.134 8 residues pruned to eliminate duplicates Z: 11 12.660 1.793 0.775 0.444 1.000 0.500 CB 1.332 Z: 16 28.775 1.895 0.819 0.929 1.000 0.800 CB 1.509 17 residues pruned to eliminate duplicates Z: 21 13.253 1.560 0.673 0.829 0.900 0.550 CB 0.949 21 residues pruned to eliminate duplicates Z: 6 12.696 1.650 1.148 0.860 1.000 1.000 N 1.178 6 residues pruned to eliminate duplicates Z: 13 10.610 1.889 0.106 0.923 1.000 1.000 CB 1.030 13 residues pruned to eliminate duplicates Z: 6 8.584 1.676 1.185 0.581 0.800 0.800 N 1.212 6 residues pruned to eliminate duplicates Z: 10 4.230 1.840 0.248 0.452 0.778 0.333 CB 0.829 6 residues pruned to eliminate duplicates Z: 14 12.750 1.754 0.334 0.742 0.846 0.538 CB 1.438 5 residues pruned to eliminate duplicates Z: 7 8.199 1.800 0.977 0.322 0.833 0.500 CB 1.373 7 residues pruned to eliminate duplicates Z: 7 3.503 1.451 0.570 0.405 0.667 0.500 N 1.040 8 1.717 1.556 0.486 0.101 0.571 0.143 CB 0.818 ? Z: 9 12.902 1.633 1.141 0.725 0.875 0.875 CB 1.217 Z: 6 2.897 1.372 0.450 0.384 0.800 0.400 N 0.921 Z: 10 11.216 1.659 0.440 0.839 1.000 0.889 CB 1.168 9 residues pruned to eliminate duplicates Z: 10 13.063 1.921 0.292 0.907 1.000 0.889 CB 1.246 10 residues pruned to eliminate duplicates Z: 17 15.628 1.651 0.343 0.895 1.000 0.938 CB 1.262 17 residues pruned to eliminate duplicates Z: 8 5.123 1.704 0.230 0.826 1.000 1.000 CB 0.697 8 residues pruned to eliminate duplicates Z: 17 16.296 1.653 0.470 0.917 1.000 0.750 CB 1.184 17 residues pruned to eliminate duplicates Z: 19 17.320 1.633 0.562 0.905 0.944 0.833 CB 1.206 19 residues pruned to eliminate duplicates Z: 17 28.156 1.844 0.843 0.953 1.000 0.938 CB 1.426 17 residues pruned to eliminate duplicates Z: 6 4.727 1.797 0.059 0.788 0.800 0.800 CB 1.079 5 residues pruned to eliminate duplicates Z: 10 5.699 1.492 0.640 0.443 0.667 0.333 N 1.234 Z: 21 16.291 1.566 0.711 0.829 1.000 0.650 CB 1.022 24 residues pruned to eliminate duplicates Z: 7 2.147 1.454 0.693 0.530 0.667 0.333 CB 0.518 Z: 7 2.519 1.552 0.218 0.524 0.667 0.500 CB 0.797 7 residues pruned to eliminate duplicates Z: 9 5.470 1.390 0.669 0.490 1.000 0.500 CB 0.842 Z: 12 13.361 1.876 0.177 0.903 1.000 0.909 CB 1.300 12 residues pruned to eliminate duplicates Z: 27 15.499 1.605 0.372 0.852 1.000 0.615 CB 1.020 25 residues pruned to eliminate duplicates Z: 9 2.096 1.396 0.821 0.715 0.750 0.750 CB 0.320 Z: 15 9.571 1.802 0.867 0.453 0.929 0.500 CB 0.859 12 residues pruned to eliminate duplicates Z: 8 9.194 1.723 0.630 0.857 1.000 0.857 CB 0.912 7 residues pruned to eliminate duplicates Z: 7 3.507 1.570 0.369 0.295 0.833 0.500 CB 1.006 Z: 19 19.326 1.660 0.694 0.859 0.944 0.889 CB 1.262 17 residues pruned to eliminate duplicates Z: 7 2.876 1.637 0.294 0.334 0.667 0.333 N 0.996 7 residues pruned to eliminate duplicates Z: 19 18.605 1.601 0.891 0.836 0.944 0.833 CB 1.147 19 residues pruned to eliminate duplicates Z: 9 10.252 1.479 0.763 0.825 0.875 0.625 CB 1.200 9 residues pruned to eliminate duplicates Z: 6 3.874 1.455 0.423 0.482 1.000 1.000 CB 0.852 Z: 25 14.389 1.619 0.460 0.888 0.875 0.750 CB 1.024 25 residues pruned to eliminate duplicates Z: 18 6.261 1.726 -0.015 0.307 0.882 0.471 CB 1.255 20 residues pruned to eliminate duplicates Z: 10 5.325 1.843 0.391 0.244 1.000 0.444 CB 0.931 10 residues pruned to eliminate duplicates Z: 10 5.510 1.482 0.776 0.814 0.778 0.556 CB 0.683 Z: 7 6.090 1.529 0.591 0.738 0.833 0.667 N 0.991 7 residues pruned to eliminate duplicates Z: 7 4.052 1.407 0.435 0.476 0.833 0.667 CB 1.007 Z: 10 6.663 1.402 0.386 0.890 1.000 1.000 CB 0.822 6 1.825 1.236 0.060 0.412 0.800 0.800 CB 0.854 ? Z: 11 6.907 1.462 0.059 0.840 1.000 0.800 CB 1.054 11 residues pruned to eliminate duplicates Z: 10 5.570 1.654 0.318 0.471 0.889 0.556 N 0.987 Z: 14 7.536 1.606 0.398 0.802 1.000 0.769 CB 0.715 14 residues pruned to eliminate duplicates Z: 6 7.821 1.720 0.500 0.475 1.000 0.600 N 1.392 6 1.347 0.825 0.133 0.646 1.000 0.600 N 0.563 ? Z: 18 8.349 1.733 0.509 0.412 0.765 0.471 CB 1.111 18 residues pruned to eliminate duplicates Z: 6 2.935 1.257 0.518 0.688 1.000 1.000 CB 0.579 Z: 7 2.381 1.295 0.552 0.113 0.833 0.333 N 0.947 Z: 7 7.661 1.749 0.538 0.730 1.000 0.833 CB 0.945 7 residues pruned to eliminate duplicates Z: 11 14.235 1.971 0.320 0.882 1.000 0.900 CB 1.252 11 residues pruned to eliminate duplicates Z: 15 13.232 1.680 0.855 0.804 0.929 0.714 CB 0.937 13 residues pruned to eliminate duplicates Z: 10 6.722 1.852 0.448 0.424 0.667 0.333 N 1.356 10 residues pruned to eliminate duplicates Z: 10 10.058 1.565 0.525 0.775 0.889 0.444 CB 1.240 10 residues pruned to eliminate duplicates 7 1.802 1.319 0.082 0.311 0.833 0.500 N 0.762 ? Z: 18 6.224 1.536 0.239 0.363 0.882 0.647 CB 1.041 18 residues pruned to eliminate duplicates 6 1.568 1.216 0.948 0.663 0.800 0.600 CB 0.318 ? Z: 6 7.695 1.759 0.675 0.600 1.000 0.800 CB 1.062 Z: 10 8.131 1.853 0.594 0.513 0.889 0.444 CB 1.019 10 residues pruned to eliminate duplicates Z: 13 18.529 1.929 0.575 0.905 0.917 0.750 CB 1.367 13 residues pruned to eliminate duplicates Z: 11 13.045 1.606 0.798 0.839 0.900 0.700 CB 1.186 11 residues pruned to eliminate duplicates Z: 10 7.441 1.435 0.516 0.902 1.000 0.778 CB 0.813 10 residues pruned to eliminate duplicates Z: 8 4.551 1.562 0.131 0.362 1.000 0.429 N 1.129 Z: 6 3.907 1.533 0.368 0.639 0.800 0.800 CB 0.914 Z: 16 8.724 1.575 0.818 0.414 0.867 0.600 CB 0.993 16 residues pruned to eliminate duplicates Z: 9 5.786 1.745 0.558 0.828 0.875 0.750 CB 0.647 9 residues pruned to eliminate duplicates Z: 6 3.079 1.386 0.305 0.811 0.800 0.800 CB 0.726 6 1.795 1.510 -0.012 0.174 0.800 0.400 CB 0.999 ? Z: 9 3.046 1.443 0.206 0.299 0.750 0.625 N 1.033 9 residues pruned to eliminate duplicates Z: 15 3.855 1.426 0.516 0.633 0.714 0.571 CB 0.589 24 residues pruned to eliminate duplicates Z: 22 18.963 1.628 0.642 0.865 0.952 0.762 CB 1.191 22 residues pruned to eliminate duplicates Z: 20 21.390 1.653 0.880 0.869 0.947 0.737 CB 1.217 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.665 1.559 -0.056 0.535 0.833 0.500 CB 1.179 Z: 6 7.401 1.549 0.702 0.468 1.000 0.800 CB 1.297 Z: 10 4.788 1.583 0.367 0.439 0.778 0.444 CB 1.010 6 residues pruned to eliminate duplicates Z: 9 4.395 1.576 0.469 0.486 0.625 0.250 N 1.090 9 residues pruned to eliminate duplicates Z: 9 5.580 1.631 0.373 0.520 0.750 0.375 N 1.151 18 residues pruned to eliminate duplicates Z: 8 9.907 1.772 0.662 0.840 1.000 0.857 CB 0.949 8 residues pruned to eliminate duplicates Z: 6 9.994 1.861 0.598 0.769 0.800 0.800 CB 1.480 6 residues pruned to eliminate duplicates Z: 16 10.911 1.704 0.351 0.569 0.933 0.467 CB 1.226 16 residues pruned to eliminate duplicates Z: 7 8.023 1.584 0.667 0.679 1.000 0.500 N 1.051 7 residues pruned to eliminate duplicates Z: 6 8.829 1.861 0.544 0.826 0.800 0.800 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 9.928 1.776 0.758 0.710 1.000 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 8 8.978 1.750 0.494 0.859 1.000 0.714 CB 0.955 8 residues pruned to eliminate duplicates Z: 10 18.631 2.026 0.637 0.911 1.000 0.889 CB 1.327 11 residues pruned to eliminate duplicates Z: 11 18.949 1.972 0.617 0.865 1.000 1.000 CB 1.376 10 residues pruned to eliminate duplicates Z: 12 19.991 1.976 0.616 0.894 1.000 0.909 CB 1.354 12 residues pruned to eliminate duplicates Z: 12 12.184 1.969 0.365 0.756 0.818 0.818 CB 1.330 12 residues pruned to eliminate duplicates Z: 14 15.339 1.884 0.414 0.735 0.923 0.846 CB 1.401 14 residues pruned to eliminate duplicates Z: 13 16.781 1.927 0.636 0.809 0.917 0.917 CB 1.280 13 residues pruned to eliminate duplicates Z: 11 12.991 1.947 0.649 0.767 0.900 0.800 CB 1.122 11 residues pruned to eliminate duplicates Z: 23 15.472 1.806 0.467 0.712 0.955 0.773 CB 1.076 22 residues pruned to eliminate duplicates Z: 11 5.444 1.528 0.190 0.731 0.900 0.500 CB 0.854 11 residues pruned to eliminate duplicates Z: 24 18.382 1.760 0.638 0.755 0.957 0.870 CB 1.108 21 residues pruned to eliminate duplicates Z: 9 11.726 1.605 0.520 0.857 1.000 1.000 CB 1.253 9 residues pruned to eliminate duplicates Z: 28 17.318 1.730 0.514 0.686 0.926 0.481 CB 1.159 27 residues pruned to eliminate duplicates Z: 9 10.511 1.632 0.286 0.919 1.000 1.000 CB 1.248 9 residues pruned to eliminate duplicates Z: 23 15.401 1.766 0.411 0.747 0.955 0.909 CB 1.107 23 residues pruned to eliminate duplicates Z: 24 16.136 1.754 0.537 0.659 0.913 0.739 CB 1.180 24 residues pruned to eliminate duplicates Z: 14 6.686 1.473 0.346 0.474 0.846 0.538 CB 1.135 12 residues pruned to eliminate duplicates Z: 9 8.106 1.698 0.161 0.685 1.000 0.750 CB 1.227 9 residues pruned to eliminate duplicates Z: 12 7.302 1.670 0.276 0.616 0.909 0.727 CB 1.018 12 residues pruned to eliminate duplicates Z: 7 2.499 1.588 0.328 0.384 0.500 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 13 5.632 1.566 0.412 0.473 0.833 0.417 CB 0.907 14 residues pruned to eliminate duplicates Z: 11 12.573 1.802 0.452 0.883 1.000 0.700 CB 1.099 10 residues pruned to eliminate duplicates Z: 12 16.155 1.799 0.523 0.927 1.000 0.818 CB 1.246 15 residues pruned to eliminate duplicates Z: 11 15.365 1.839 0.475 0.867 1.000 0.700 CB 1.310 11 residues pruned to eliminate duplicates Z: 16 16.009 1.860 0.570 0.666 0.933 0.733 CB 1.301 12 residues pruned to eliminate duplicates Z: 13 14.821 1.778 0.550 0.814 1.000 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 12 16.062 1.873 0.785 0.757 0.909 0.727 CB 1.268 12 residues pruned to eliminate duplicates Z: 16 16.629 1.762 0.739 0.714 1.000 0.867 CB 1.155 16 residues pruned to eliminate duplicates Z: 10 13.779 1.877 0.503 0.883 1.000 0.556 CB 1.177 10 residues pruned to eliminate duplicates Z: 18 12.732 1.817 0.539 0.576 0.824 0.588 CB 1.246 18 residues pruned to eliminate duplicates Z: 18 13.905 1.850 0.438 0.611 0.824 0.471 CB 1.386 18 residues pruned to eliminate duplicates Z: 18 11.123 1.679 0.660 0.564 0.882 0.412 CB 1.031 18 residues pruned to eliminate duplicates Z: 15 9.174 1.810 0.411 0.758 0.786 0.714 CB 0.971 15 residues pruned to eliminate duplicates Z: 17 13.414 1.797 0.542 0.769 0.938 0.625 CB 1.017 17 residues pruned to eliminate duplicates Z: 12 8.883 1.813 0.574 0.588 0.818 0.636 CB 1.054 12 residues pruned to eliminate duplicates Z: 19 11.074 1.696 0.602 0.630 0.889 0.500 CB 0.956 19 residues pruned to eliminate duplicates Z: 14 5.248 1.787 0.589 0.548 0.769 0.538 CB 0.636 14 residues pruned to eliminate duplicates Z: 22 17.067 1.826 0.373 0.707 0.905 0.667 CB 1.360 17 residues pruned to eliminate duplicates Z: 17 18.665 1.831 0.392 0.856 1.000 0.875 CB 1.350 17 residues pruned to eliminate duplicates Z: 23 18.844 1.873 0.465 0.665 0.909 0.727 CB 1.382 23 residues pruned to eliminate duplicates Z: 21 19.559 1.854 0.406 0.778 1.000 0.850 CB 1.313 21 residues pruned to eliminate duplicates Z: 21 22.096 1.875 0.603 0.809 0.950 0.800 CB 1.321 22 residues pruned to eliminate duplicates Z: 16 22.232 1.899 0.403 0.931 1.000 0.933 CA 1.506 16 residues pruned to eliminate duplicates Z: 23 19.169 1.809 0.462 0.721 0.955 0.773 CB 1.326 23 residues pruned to eliminate duplicates Z: 16 23.259 1.828 0.550 0.896 1.000 1.000 N 1.518 16 residues pruned to eliminate duplicates Z: 22 20.280 1.882 0.438 0.743 0.952 0.905 CB 1.381 22 residues pruned to eliminate duplicates Z: 20 20.509 1.787 0.583 0.682 1.000 0.842 CB 1.407 20 residues pruned to eliminate duplicates Z: 22 20.423 1.859 0.475 0.743 1.000 0.810 CB 1.308 22 residues pruned to eliminate duplicates Z: 25 19.159 1.817 0.432 0.700 0.958 0.833 CB 1.307 22 residues pruned to eliminate duplicates Z: 16 22.005 1.820 0.622 0.863 0.933 0.800 CA 1.513 23 residues pruned to eliminate duplicates Z: 17 23.150 1.834 0.519 0.908 1.000 0.875 CA 1.476 16 residues pruned to eliminate duplicates Z: 17 24.727 1.838 0.703 0.919 0.938 0.875 CA 1.485 18 residues pruned to eliminate duplicates Z: 18 22.375 1.724 0.557 0.921 1.000 0.882 CA 1.423 17 residues pruned to eliminate duplicates Z: 18 22.016 1.808 0.398 0.898 1.000 0.941 CA 1.511 19 residues pruned to eliminate duplicates Z: 17 25.918 1.906 0.635 0.862 1.000 0.875 CB 1.526 16 residues pruned to eliminate duplicates Z: 17 23.430 1.900 0.525 0.861 1.000 0.938 CB 1.485 17 residues pruned to eliminate duplicates Z: 8 4.603 1.717 0.040 0.522 0.857 0.429 CB 1.113 8 residues pruned to eliminate duplicates Z: 7 6.642 1.638 0.163 0.714 0.833 0.500 CB 1.406 7 residues pruned to eliminate duplicates Z: 8 8.383 1.865 0.165 0.669 1.000 0.714 CB 1.248 9 residues pruned to eliminate duplicates Z: 8 4.993 1.736 0.580 0.533 0.714 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 9 5.191 1.743 0.098 0.601 0.750 0.375 CB 1.161 9 residues pruned to eliminate duplicates Z: 11 6.445 1.784 0.373 0.473 0.800 0.600 CB 1.070 12 residues pruned to eliminate duplicates Z: 7 2.659 1.144 0.404 0.446 1.000 0.833 CA 0.714 7 residues pruned to eliminate duplicates Z: 23 12.612 1.715 0.503 0.438 0.909 0.364 CB 1.223 23 residues pruned to eliminate duplicates Z: 19 12.691 1.771 0.581 0.498 0.944 0.667 CB 1.134 25 residues pruned to eliminate duplicates Z: 9 8.961 1.746 0.628 0.662 0.875 0.750 N 1.096 9 residues pruned to eliminate duplicates Z: 18 13.749 1.697 0.563 0.614 0.882 0.471 CB 1.279 18 residues pruned to eliminate duplicates Z: 23 12.657 1.774 0.311 0.559 0.955 0.500 CB 1.148 23 residues pruned to eliminate duplicates Z: 30 12.618 1.725 0.322 0.375 0.931 0.483 CB 1.261 25 residues pruned to eliminate duplicates Z: 6 9.558 1.652 0.524 0.811 1.000 0.600 N 1.295 6 residues pruned to eliminate duplicates Z: 26 11.138 1.699 0.408 0.564 0.720 0.480 CB 1.215 26 residues pruned to eliminate duplicates Z: 12 8.472 1.869 0.275 0.430 0.909 0.364 CB 1.268 12 residues pruned to eliminate duplicates Z: 17 12.565 1.801 0.358 0.581 0.938 0.562 CB 1.267 17 residues pruned to eliminate duplicates Z: 16 6.476 1.772 0.314 0.499 0.667 0.467 CB 1.078 16 residues pruned to eliminate duplicates Z: 32 15.363 1.747 0.444 0.513 0.935 0.452 CB 1.154 32 residues pruned to eliminate duplicates Z: 23 11.930 1.740 0.506 0.509 0.818 0.500 CB 1.175 23 residues pruned to eliminate duplicates Z: 30 12.748 1.760 0.338 0.497 0.828 0.621 CB 1.219 30 residues pruned to eliminate duplicates Z: 16 11.055 1.852 0.323 0.587 0.867 0.467 CB 1.238 16 residues pruned to eliminate duplicates Z: 18 15.280 1.536 0.510 0.866 1.000 0.647 CB 1.170 18 residues pruned to eliminate duplicates Z: 18 11.266 1.542 0.480 0.727 0.765 0.529 CB 1.276 18 residues pruned to eliminate duplicates Z: 31 16.573 1.706 0.423 0.529 0.900 0.567 CB 1.346 31 residues pruned to eliminate duplicates Z: 15 9.270 1.503 0.594 0.612 0.857 0.714 CB 1.084 15 residues pruned to eliminate duplicates Z: 8 4.487 1.467 0.460 0.714 0.857 0.714 CB 0.761 8 residues pruned to eliminate duplicates Z: 31 20.312 1.776 0.528 0.714 0.933 0.767 CB 1.206 31 residues pruned to eliminate duplicates Z: 27 18.494 1.680 0.609 0.739 0.885 0.615 CB 1.225 27 residues pruned to eliminate duplicates Z: 10 5.934 1.598 0.243 0.649 0.778 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 14 14.499 1.545 0.711 0.871 1.000 0.692 CB 1.110 14 residues pruned to eliminate duplicates Z: 10 9.970 1.635 0.478 0.776 0.889 0.444 CB 1.212 10 residues pruned to eliminate duplicates Z: 18 10.431 1.550 0.560 0.709 0.824 0.412 CB 1.050 18 residues pruned to eliminate duplicates Z: 13 11.541 1.615 0.686 0.602 0.917 0.583 CB 1.211 13 residues pruned to eliminate duplicates Z: 9 8.464 1.678 0.563 0.856 0.875 0.750 CB 0.961 9 residues pruned to eliminate duplicates Z: 12 11.599 1.571 0.564 0.807 1.000 0.818 CB 1.089 10 residues pruned to eliminate duplicates Z: 17 10.189 1.423 0.715 0.837 0.875 0.750 CB 0.892 17 residues pruned to eliminate duplicates Z: 10 11.384 1.777 0.985 0.452 0.889 0.667 CB 1.271 22 residues pruned to eliminate duplicates Z: 11 8.346 1.646 0.685 0.275 1.000 0.600 CB 1.227 9 residues pruned to eliminate duplicates Z: 7 2.165 1.447 0.218 0.293 0.833 0.500 CB 0.758 7 residues pruned to eliminate duplicates Z: 6 4.970 1.400 1.092 0.440 0.800 0.800 O 1.010 7 residues pruned to eliminate duplicates Z: 6 6.805 1.370 1.137 0.466 1.000 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 12 8.683 1.730 0.813 0.367 0.909 0.455 CB 1.058 12 residues pruned to eliminate duplicates Z: 12 6.899 1.725 0.445 0.411 0.909 0.455 CB 1.008 12 residues pruned to eliminate duplicates Z: 13 8.923 1.667 0.818 0.400 0.833 0.500 CB 1.133 13 residues pruned to eliminate duplicates Z: 10 12.576 1.941 0.778 0.517 0.889 0.778 CB 1.343 6 1.567 1.329 0.581 0.335 0.800 0.600 N 0.499 ? Z: 7 4.940 1.665 1.062 0.525 0.667 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 12 10.331 1.763 0.907 0.427 0.909 0.545 CB 1.099 12 residues pruned to eliminate duplicates Z: 10 13.389 1.887 0.712 0.577 0.889 0.556 CA 1.442 10 residues pruned to eliminate duplicates Z: 11 19.081 1.863 1.355 0.539 1.000 0.700 N 1.324 33 residues pruned to eliminate duplicates Z: 18 14.964 1.636 0.387 0.915 0.941 0.765 CB 1.201 18 residues pruned to eliminate duplicates Z: 13 12.086 1.698 0.403 0.785 0.917 0.583 CB 1.243 12 residues pruned to eliminate duplicates Z: 19 18.070 1.622 0.482 0.875 0.944 0.778 CB 1.364 19 residues pruned to eliminate duplicates Z: 11 12.274 1.729 0.462 0.821 1.000 0.700 CB 1.162 11 residues pruned to eliminate duplicates Z: 14 13.243 1.687 0.447 0.810 0.923 0.692 CB 1.244 14 residues pruned to eliminate duplicates Z: 20 17.144 1.655 0.479 0.877 0.947 0.842 CB 1.231 20 residues pruned to eliminate duplicates Z: 8 9.284 1.728 0.804 0.840 1.000 0.857 CB 0.840 8 residues pruned to eliminate duplicates Z: 20 20.609 1.638 0.780 0.862 1.000 0.684 CB 1.191 20 residues pruned to eliminate duplicates Z: 21 19.312 1.629 0.642 0.815 1.000 0.650 CB 1.227 21 residues pruned to eliminate duplicates Z: 21 20.112 1.651 0.754 0.874 0.950 0.750 CB 1.190 21 residues pruned to eliminate duplicates Z: 19 18.223 1.679 0.689 0.825 0.889 0.500 CB 1.286 19 residues pruned to eliminate duplicates Z: 13 14.280 1.576 0.898 0.835 0.917 0.667 CB 1.126 13 residues pruned to eliminate duplicates Z: 26 17.252 1.558 0.608 0.676 0.960 0.360 CB 1.219 28 residues pruned to eliminate duplicates Z: 20 21.300 1.663 0.872 0.889 0.947 0.737 CB 1.193 18 residues pruned to eliminate duplicates Z: 20 18.760 1.637 0.765 0.822 0.947 0.632 CB 1.190 20 residues pruned to eliminate duplicates Z: 21 20.503 1.610 0.680 0.876 0.950 0.600 CB 1.297 20 residues pruned to eliminate duplicates Z: 21 18.695 1.632 0.753 0.857 0.850 0.750 CB 1.267 21 residues pruned to eliminate duplicates Z: 20 20.240 1.639 0.699 0.883 0.947 0.737 CB 1.273 20 residues pruned to eliminate duplicates Z: 13 6.089 1.595 0.173 0.565 0.917 0.583 CB 0.963 18 residues pruned to eliminate duplicates Z: 11 6.546 1.679 0.326 0.683 0.900 0.800 CB 0.873 11 residues pruned to eliminate duplicates Z: 13 8.749 1.690 0.314 0.673 1.000 0.833 CB 0.970 13 residues pruned to eliminate duplicates Z: 10 7.961 1.572 0.529 0.870 0.889 0.889 CB 0.906 10 residues pruned to eliminate duplicates Z: 11 8.281 1.721 0.367 0.684 1.000 0.900 CB 0.940 11 residues pruned to eliminate duplicates Z: 12 9.018 1.644 0.363 0.695 1.000 0.727 CB 1.015 12 residues pruned to eliminate duplicates Z: 12 5.064 1.683 0.109 0.627 1.000 0.727 CB 0.725 12 residues pruned to eliminate duplicates Z: 12 8.581 1.715 0.230 0.740 1.000 0.909 CB 0.989 12 residues pruned to eliminate duplicates Z: 8 9.245 1.752 0.541 0.628 1.000 0.571 CB 1.147 8 residues pruned to eliminate duplicates Z: 9 5.132 1.743 0.106 0.864 0.875 0.875 CB 0.788 9 residues pruned to eliminate duplicates Z: 15 6.834 1.634 0.402 0.559 0.786 0.571 CB 0.958 15 residues pruned to eliminate duplicates Z: 10 4.225 1.567 0.324 0.649 0.778 0.667 CB 0.759 10 residues pruned to eliminate duplicates Z: 14 12.536 1.654 0.719 0.572 0.923 0.462 CB 1.236 14 residues pruned to eliminate duplicates Z: 17 15.635 1.786 0.709 0.551 0.938 0.750 CB 1.300 16 residues pruned to eliminate duplicates Z: 6 7.491 1.647 1.616 0.294 0.800 0.400 CA 1.223 6 residues pruned to eliminate duplicates Z: 20 13.763 1.733 0.699 0.465 1.000 0.737 CB 1.111 20 residues pruned to eliminate duplicates Z: 15 14.595 1.848 0.890 0.515 0.929 0.786 CB 1.185 15 residues pruned to eliminate duplicates Z: 19 11.446 1.692 0.601 0.474 0.944 0.667 CB 1.083 19 residues pruned to eliminate duplicates Z: 20 12.253 1.690 0.492 0.495 1.000 0.737 CB 1.120 20 residues pruned to eliminate duplicates Z: 10 11.057 1.635 0.278 0.733 1.000 0.667 O 1.430 10 residues pruned to eliminate duplicates Z: 16 7.776 1.427 0.053 0.669 1.000 0.600 O 1.143 16 residues pruned to eliminate duplicates Z: 10 10.001 1.612 0.207 0.752 1.000 0.889 N 1.369 10 residues pruned to eliminate duplicates Z: 19 11.789 1.538 0.284 0.677 1.000 0.556 CB 1.195 19 residues pruned to eliminate duplicates Z: 15 9.230 1.523 0.397 0.502 0.929 0.571 O 1.245 15 residues pruned to eliminate duplicates Z: 11 6.809 1.542 0.326 0.669 0.800 0.600 N 1.126 11 residues pruned to eliminate duplicates Z: 19 8.511 1.469 0.418 0.497 0.944 0.500 CB 1.023 19 residues pruned to eliminate duplicates Z: 29 8.742 1.558 0.335 0.460 0.786 0.536 CB 1.053 29 residues pruned to eliminate duplicates Z: 7 3.512 1.500 0.378 0.710 0.667 0.667 CB 0.860 7 residues pruned to eliminate duplicates Z: 19 11.802 1.582 0.389 0.703 0.889 0.500 CB 1.184 19 residues pruned to eliminate duplicates Z: 19 9.384 1.557 0.367 0.649 0.778 0.389 CB 1.163 19 residues pruned to eliminate duplicates Z: 20 15.523 1.625 0.409 0.841 0.947 0.579 CB 1.224 20 residues pruned to eliminate duplicates Z: 19 9.988 1.510 0.538 0.603 0.889 0.611 N 1.034 19 residues pruned to eliminate duplicates Z: 17 9.884 1.502 0.490 0.676 0.875 0.500 N 1.074 17 residues pruned to eliminate duplicates Z: 15 12.212 1.589 0.488 0.792 0.929 0.786 N 1.150 15 residues pruned to eliminate duplicates Z: 24 11.620 1.527 0.650 0.552 0.783 0.478 CB 1.169 24 residues pruned to eliminate duplicates Z: 22 13.448 1.578 0.540 0.610 0.905 0.476 N 1.202 22 residues pruned to eliminate duplicates Z: 21 12.204 1.562 0.551 0.675 0.900 0.550 CB 1.065 21 residues pruned to eliminate duplicates Z: 17 12.358 1.629 0.577 0.780 0.938 0.500 CB 1.001 17 residues pruned to eliminate duplicates Z: 17 12.821 1.615 0.596 0.775 0.938 0.500 CB 1.041 17 residues pruned to eliminate duplicates Z: 6 5.435 1.728 0.391 0.471 0.800 0.400 CB 1.303 6 residues pruned to eliminate duplicates Z: 21 11.115 1.519 0.672 0.708 0.900 0.550 CB 0.900 21 residues pruned to eliminate duplicates Z: 12 8.246 1.745 0.530 0.718 0.818 0.636 CB 0.934 12 residues pruned to eliminate duplicates Z: 8 8.294 1.794 0.695 0.727 1.000 0.714 CB 0.840 8 residues pruned to eliminate duplicates Z: 27 15.089 1.654 0.545 0.812 0.923 0.577 CB 0.956 27 residues pruned to eliminate duplicates Z: 20 11.265 1.638 0.439 0.647 0.895 0.526 CB 1.068 17 residues pruned to eliminate duplicates Z: 23 14.179 1.653 0.642 0.830 0.955 0.636 CB 0.877 23 residues pruned to eliminate duplicates Z: 15 9.508 1.739 0.360 0.619 0.929 0.571 CB 1.034 12 residues pruned to eliminate duplicates Z: 7 2.699 1.453 0.276 0.446 0.833 0.500 CB 0.754 5 residues pruned to eliminate duplicates Z: 7 3.579 1.321 0.225 0.481 1.000 0.500 CB 0.920 7 residues pruned to eliminate duplicates Z: 20 7.742 1.790 0.446 0.321 0.842 0.474 CB 0.992 20 residues pruned to eliminate duplicates Z: 11 8.062 1.881 0.532 0.287 0.900 0.500 CB 1.249 11 residues pruned to eliminate duplicates Z: 16 9.255 1.803 0.755 0.353 0.933 0.467 CB 0.949 16 residues pruned to eliminate duplicates Z: 15 9.781 1.892 0.692 0.428 1.000 0.643 CB 0.879 15 residues pruned to eliminate duplicates Z: 9 10.635 1.975 0.742 0.360 0.875 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 15 9.279 1.882 0.478 0.437 0.929 0.571 CB 1.025 15 residues pruned to eliminate duplicates Z: 14 10.114 1.884 0.709 0.412 0.923 0.538 CB 1.035 14 residues pruned to eliminate duplicates Z: 20 10.822 1.821 0.561 0.390 0.947 0.632 CB 1.035 17 residues pruned to eliminate duplicates Z: 6 3.069 1.294 1.069 0.394 1.000 1.000 N 0.574 6 residues pruned to eliminate duplicates Z: 20 9.433 1.770 0.563 0.354 0.947 0.474 CB 0.967 20 residues pruned to eliminate duplicates Z: 51 17.286 1.696 0.609 0.534 0.860 0.480 CB 1.007 52 residues pruned to eliminate duplicates Z: 6 3.640 1.336 0.246 0.545 1.000 0.600 CB 0.936 4 residues pruned to eliminate duplicates Z: 6 3.444 1.442 1.165 0.413 1.000 0.400 N 0.540 5 residues pruned to eliminate duplicates Z: 7 3.964 1.501 0.373 0.208 1.000 0.500 CB 1.109 4 residues pruned to eliminate duplicates 6 1.578 1.469 0.023 0.256 0.800 0.200 CB 0.777 ? Z: 7 4.572 1.548 0.236 0.498 1.000 0.833 CB 0.977 5 residues pruned to eliminate duplicates Z: 6 2.101 1.504 0.374 0.383 0.600 0.400 CB 0.858 264 residues left after pruning, divided into chains as follows: A: 17 B: 31 C: 16 D: 17 E: 45 F: 10 G: 10 H: 22 I: 31 J: 59 K: 6 CC for partial structure against native data = 40.11 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.443, Connect. = 0.641 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.635, Connect. = 0.716 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1189 peaks > 0.5 sigma used to seed fragment search Space for about 477 unique residues taking solvent into account 261 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 23.650 2.002 0.688 0.871 1.000 0.917 CB 1.473 B: 17 16.119 1.839 0.394 0.864 0.938 0.875 CB 1.230 17 residues pruned to eliminate duplicates C: 9 9.223 1.953 0.989 0.579 0.750 0.625 CB 1.037 D: 10 10.570 1.895 0.518 0.587 0.889 0.667 CB 1.268 9 residues pruned to eliminate duplicates E: 14 7.955 1.746 0.248 0.431 0.769 0.231 CB 1.415 F: 18 21.359 1.786 0.339 0.946 1.000 1.000 CA 1.498 G: 18 22.456 1.814 0.431 0.918 1.000 1.000 CA 1.480 18 residues pruned to eliminate duplicates H: 12 18.455 1.863 0.649 0.871 1.000 0.727 CB 1.321 10 residues pruned to eliminate duplicates I: 7 6.973 1.754 0.641 0.565 0.667 0.667 CB 1.393 J: 7 8.643 1.780 0.485 0.859 0.833 0.667 CB 1.179 K: 11 16.236 1.816 0.526 0.844 1.000 0.800 CB 1.379 L: 7 3.978 1.388 0.692 0.366 0.833 0.500 CB 0.958 M: 15 19.107 1.856 0.411 0.897 1.000 0.857 CB 1.396 14 residues pruned to eliminate duplicates N: 11 15.468 1.807 0.581 0.852 1.000 0.700 CB 1.267 11 residues pruned to eliminate duplicates O: 6 8.570 1.868 0.368 0.843 0.800 0.800 CB 1.396 7 residues pruned to eliminate duplicates P: 14 17.639 1.811 0.509 0.859 0.923 0.923 CA 1.427 14 residues pruned to eliminate duplicates Q: 7 8.413 1.510 0.569 0.855 1.000 1.000 N 1.070 7 residues pruned to eliminate duplicates R: 6 9.111 1.849 0.453 0.860 1.000 0.800 CB 1.115 6 residues pruned to eliminate duplicates S: 12 10.262 1.852 0.509 0.500 0.909 0.545 CB 1.218 9 residues pruned to eliminate duplicates T: 10 5.060 1.666 0.310 0.413 0.778 0.556 CB 1.089 U: 11 6.516 1.805 0.801 0.614 0.800 0.600 CB 0.711 V: 7 4.560 1.743 0.349 0.702 0.833 0.667 CB 0.790 W: 14 7.711 1.818 0.528 0.411 0.769 0.692 CB 1.098 X: 18 5.976 1.646 0.345 0.339 0.882 0.412 CB 0.884 Y: 14 20.644 1.836 0.753 0.848 0.923 0.769 CB 1.429 14 residues pruned to eliminate duplicates Z: 13 20.971 1.920 0.422 0.856 1.000 0.750 CB 1.636 15 residues pruned to eliminate duplicates Z: 16 26.413 1.934 0.564 0.928 1.000 0.933 CB 1.578 16 residues pruned to eliminate duplicates Z: 20 19.510 1.667 0.713 0.862 0.947 0.789 CB 1.214 Z: 16 15.139 1.897 0.596 0.528 0.933 0.800 CB 1.345 Z: 13 8.741 1.730 0.396 0.744 0.833 0.667 CB 1.007 12 residues pruned to eliminate duplicates Z: 10 12.529 1.649 0.587 0.824 1.000 0.778 CB 1.205 6 1.832 1.739 0.200 0.889 1.000 0.800 CB 0.283 ? Z: 9 10.211 1.797 0.523 0.527 0.875 0.875 CA 1.467 10 residues pruned to eliminate duplicates Z: 6 3.091 1.509 0.664 0.298 0.600 0.400 CB 1.150 Z: 6 4.656 1.708 0.652 0.459 0.600 0.400 N 1.282 Z: 24 10.798 1.730 0.250 0.483 0.870 0.261 CB 1.218 25 residues pruned to eliminate duplicates Z: 10 9.039 1.593 0.342 0.752 0.889 0.556 CB 1.267 Z: 9 4.686 1.489 0.360 0.504 0.750 0.625 CB 1.086 Z: 6 5.604 1.538 0.583 0.492 0.800 0.400 N 1.297 Z: 15 26.489 1.923 0.611 0.922 1.000 1.000 N 1.607 15 residues pruned to eliminate duplicates Z: 16 19.774 1.887 0.258 0.899 1.000 0.867 CA 1.538 16 residues pruned to eliminate duplicates Z: 14 23.985 1.881 0.785 0.927 0.923 0.769 N 1.504 14 residues pruned to eliminate duplicates Z: 10 9.514 1.690 0.675 0.794 1.000 0.778 CB 0.866 Z: 6 5.787 1.640 0.056 0.835 1.000 0.800 CB 1.120 Z: 14 6.263 1.544 0.463 0.362 0.769 0.615 CB 1.160 9 residues pruned to eliminate duplicates Z: 17 27.195 1.842 0.824 0.926 1.000 0.688 CB 1.419 17 residues pruned to eliminate duplicates Z: 14 19.025 1.795 0.720 0.854 1.000 0.923 N 1.263 14 residues pruned to eliminate duplicates Z: 15 11.597 1.561 0.667 0.876 1.000 0.500 CB 0.866 Z: 18 9.300 1.774 0.354 0.427 0.824 0.353 CB 1.230 18 residues pruned to eliminate duplicates Z: 17 16.881 1.694 0.508 0.924 1.000 0.875 CB 1.160 17 residues pruned to eliminate duplicates Z: 18 13.712 1.808 0.510 0.491 0.941 0.706 CB 1.305 18 residues pruned to eliminate duplicates Z: 14 13.552 1.970 0.676 0.478 0.846 0.769 CB 1.377 14 residues pruned to eliminate duplicates Z: 6 6.666 1.647 0.330 0.630 1.000 1.000 CB 1.204 11 residues pruned to eliminate duplicates Z: 20 15.624 1.675 0.583 0.811 0.842 0.579 CB 1.225 20 residues pruned to eliminate duplicates Z: 16 10.311 1.827 0.420 0.358 0.867 0.533 CB 1.379 16 residues pruned to eliminate duplicates Z: 10 7.302 1.508 0.359 0.717 0.889 0.444 CB 1.098 9 residues pruned to eliminate duplicates Z: 10 5.622 1.596 0.281 0.812 0.889 0.778 CB 0.785 Z: 6 2.198 1.633 0.042 0.323 0.800 0.400 CB 0.878 6 residues pruned to eliminate duplicates Z: 6 8.985 1.709 1.050 0.635 1.000 1.000 CB 1.011 Z: 23 13.024 1.599 0.397 0.914 0.955 0.864 CB 0.921 29 residues pruned to eliminate duplicates Z: 13 11.659 1.653 0.362 0.917 0.917 0.917 CB 1.150 13 residues pruned to eliminate duplicates Z: 17 24.040 1.817 0.493 0.907 1.000 0.875 N 1.575 17 residues pruned to eliminate duplicates Z: 16 12.894 1.578 0.396 0.856 1.000 0.667 CB 1.114 16 residues pruned to eliminate duplicates Z: 10 8.952 1.727 0.955 0.567 0.889 0.667 CB 0.932 10 residues pruned to eliminate duplicates Z: 15 18.440 1.784 0.522 0.848 0.929 0.714 CB 1.450 15 residues pruned to eliminate duplicates 7 1.629 1.297 0.487 0.372 0.833 0.500 CB 0.474 ? Z: 16 12.361 1.599 0.696 0.817 0.933 0.400 CB 0.958 16 residues pruned to eliminate duplicates Z: 8 10.825 1.888 0.629 0.615 1.000 0.429 CB 1.193 8 residues pruned to eliminate duplicates Z: 11 14.493 1.768 0.385 0.900 1.000 0.800 CB 1.338 11 residues pruned to eliminate duplicates Z: 9 5.536 1.531 0.585 0.408 0.750 0.375 CB 1.184 9 residues pruned to eliminate duplicates Z: 10 4.401 1.621 0.337 0.286 0.778 0.556 CB 1.107 Z: 19 17.347 1.689 0.596 0.843 0.944 0.778 CB 1.196 19 residues pruned to eliminate duplicates Z: 6 3.180 1.293 0.705 0.529 0.800 0.600 CB 0.784 Z: 10 4.019 1.586 0.286 0.313 0.889 0.556 CB 0.908 Z: 15 15.241 1.894 0.648 0.505 1.000 0.714 CB 1.299 15 residues pruned to eliminate duplicates Z: 12 10.139 1.620 0.008 0.921 1.000 0.909 O 1.318 12 residues pruned to eliminate duplicates Z: 18 20.085 1.704 0.698 0.894 0.941 0.706 CB 1.283 18 residues pruned to eliminate duplicates Z: 9 3.059 1.481 0.410 0.831 1.000 0.875 CB 0.389 Z: 20 14.689 1.526 0.469 0.895 0.947 0.579 CB 1.138 20 residues pruned to eliminate duplicates Z: 7 2.289 1.485 0.017 0.323 0.833 0.500 CB 0.902 Z: 27 16.732 1.602 0.481 0.874 0.923 0.654 CB 1.091 27 residues pruned to eliminate duplicates Z: 13 20.592 1.807 0.867 0.866 1.000 0.833 CB 1.289 13 residues pruned to eliminate duplicates Z: 6 2.346 1.852 0.117 0.810 1.000 0.400 CB 0.387 4 residues pruned to eliminate duplicates Z: 19 16.637 1.652 0.370 0.933 1.000 1.000 CB 1.209 19 residues pruned to eliminate duplicates Z: 8 3.490 1.562 0.476 0.327 0.571 0.429 CB 1.210 8 residues pruned to eliminate duplicates Z: 15 14.608 1.837 0.313 0.854 1.000 0.714 CB 1.196 13 residues pruned to eliminate duplicates Z: 7 4.638 1.704 0.596 0.899 1.000 1.000 CB 0.498 Z: 11 14.313 1.827 0.495 0.740 0.900 0.700 O 1.485 11 residues pruned to eliminate duplicates 7 1.988 1.389 0.294 0.458 1.000 0.500 CB 0.471 ? Z: 16 10.354 1.802 0.395 0.429 0.867 0.467 CB 1.320 16 residues pruned to eliminate duplicates Z: 7 2.949 1.608 0.270 0.334 0.667 0.333 CB 1.060 Z: 9 7.661 1.506 0.662 0.719 1.000 0.875 N 0.888 9 residues pruned to eliminate duplicates Z: 12 6.850 1.721 0.436 0.318 0.909 0.727 CB 1.124 10 residues pruned to eliminate duplicates Z: 11 3.410 1.469 0.325 0.249 0.800 0.600 CB 0.924 Z: 12 5.294 1.578 0.398 0.509 0.727 0.545 CB 0.986 12 residues pruned to eliminate duplicates Z: 9 7.009 1.618 0.921 0.318 0.750 0.500 CB 1.300 Z: 9 3.212 1.519 0.529 0.779 1.000 0.625 CB 0.382 Z: 34 12.209 1.745 0.577 0.466 0.818 0.455 CB 0.978 29 residues pruned to eliminate duplicates Z: 19 18.768 1.667 0.942 0.849 0.889 0.667 CB 1.140 19 residues pruned to eliminate duplicates Z: 7 2.488 1.351 0.727 0.170 0.833 0.333 N 0.780 Z: 17 16.114 1.776 0.454 0.732 0.875 0.625 N 1.447 17 residues pruned to eliminate duplicates Z: 6 4.791 1.628 0.188 0.420 1.000 0.600 C 1.204 Z: 14 5.142 1.327 0.196 0.517 0.923 0.385 CB 0.957 13 residues pruned to eliminate duplicates Z: 17 19.467 1.821 0.236 0.928 1.000 1.000 CA 1.514 17 residues pruned to eliminate duplicates Z: 11 5.768 1.534 0.197 0.816 1.000 0.800 CB 0.755 Z: 9 4.329 1.499 0.408 0.496 0.875 0.500 CB 0.832 Z: 12 5.487 1.677 -0.023 0.535 0.818 0.545 CB 1.193 Z: 8 3.228 1.365 0.477 0.358 0.714 0.571 N 0.988 Z: 6 2.783 1.333 0.713 0.585 0.800 0.800 O 0.628 Z: 9 5.951 1.597 0.139 0.779 0.875 0.875 CB 1.034 7 residues pruned to eliminate duplicates Z: 8 3.247 1.618 0.620 0.859 1.000 1.000 CB 0.345 Z: 9 3.476 1.525 0.233 0.291 0.625 0.375 CB 1.322 Z: 8 7.414 1.663 0.196 0.612 1.000 0.857 CB 1.268 Z: 8 6.352 1.568 0.101 0.813 1.000 1.000 CB 1.060 8 residues pruned to eliminate duplicates Z: 15 22.883 1.874 0.496 0.908 1.000 0.857 CA 1.549 15 residues pruned to eliminate duplicates Z: 6 7.035 1.409 0.668 0.697 1.000 0.600 CA 1.118 Z: 6 4.050 1.432 1.129 0.588 0.800 0.600 CB 0.683 Z: 11 5.011 1.597 0.306 0.507 0.900 0.600 CB 0.838 Z: 9 8.882 1.701 0.632 0.530 1.000 0.625 CB 1.098 6 residues pruned to eliminate duplicates Z: 13 7.195 1.696 0.232 0.536 0.917 0.667 CB 1.047 13 residues pruned to eliminate duplicates Z: 7 4.750 1.474 0.285 0.890 1.000 0.833 CB 0.737 Z: 7 2.233 1.567 0.923 0.242 0.500 0.333 CB 0.816 Z: 6 5.655 1.674 0.508 0.670 0.800 0.800 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 5.026 1.800 -0.025 0.430 1.000 0.667 CB 1.258 Z: 13 6.592 1.642 0.576 0.507 0.833 0.667 CB 0.876 10 residues pruned to eliminate duplicates Z: 20 14.698 1.631 0.803 0.786 0.789 0.474 CB 1.130 20 residues pruned to eliminate duplicates Z: 13 4.145 1.649 0.387 0.346 0.833 0.500 CB 0.742 13 residues pruned to eliminate duplicates Z: 10 7.316 1.515 0.336 0.571 0.889 0.444 N 1.266 9 residues pruned to eliminate duplicates Z: 15 13.375 1.906 0.593 0.480 0.929 0.714 CB 1.294 16 residues pruned to eliminate duplicates Z: 9 4.741 1.654 0.099 0.533 0.750 0.500 CB 1.190 9 residues pruned to eliminate duplicates Z: 16 19.718 1.939 0.571 0.734 0.933 0.667 N 1.451 16 residues pruned to eliminate duplicates Z: 8 10.253 1.756 0.580 0.493 1.000 0.857 CA 1.406 8 residues pruned to eliminate duplicates Z: 9 9.138 1.361 0.844 0.869 1.000 0.875 CB 0.941 17 residues pruned to eliminate duplicates 6 1.318 1.225 0.461 0.300 0.800 0.600 N 0.515 ? Z: 12 5.590 1.560 0.363 0.418 0.909 0.545 N 0.950 Z: 7 5.721 1.396 0.450 0.535 1.000 0.667 CB 1.115 Using tripeptides from previous cycle as seeds Z: 8 11.128 1.798 0.617 0.843 1.000 0.571 CB 1.077 6 residues pruned to eliminate duplicates Z: 8 10.075 1.773 0.505 0.869 1.000 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 17 10.390 1.703 0.292 0.628 0.812 0.438 CB 1.288 16 residues pruned to eliminate duplicates Z: 7 12.028 1.869 0.520 0.803 1.000 0.833 CB 1.327 7 residues pruned to eliminate duplicates Z: 6 9.880 1.958 0.398 0.842 0.800 0.800 CB 1.504 6 residues pruned to eliminate duplicates Z: 7 11.053 1.901 0.649 0.734 0.833 0.667 CB 1.399 7 residues pruned to eliminate duplicates Z: 7 11.577 1.806 0.586 0.890 1.000 0.833 CB 1.187 8 residues pruned to eliminate duplicates Z: 17 15.381 1.818 0.484 0.829 0.938 0.625 CB 1.144 17 residues pruned to eliminate duplicates Z: 18 14.592 1.809 0.454 0.642 0.824 0.647 CB 1.431 18 residues pruned to eliminate duplicates Z: 16 17.682 1.878 0.667 0.753 0.933 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 10 13.792 1.840 0.635 0.729 0.889 0.667 CB 1.399 10 residues pruned to eliminate duplicates Z: 15 10.162 1.698 0.485 0.564 0.786 0.429 CB 1.289 15 residues pruned to eliminate duplicates Z: 11 18.377 2.033 0.645 0.865 0.900 0.800 CB 1.415 11 residues pruned to eliminate duplicates Z: 16 20.555 1.928 0.617 0.747 0.933 0.733 N 1.463 17 residues pruned to eliminate duplicates Z: 13 21.784 1.952 0.660 0.902 1.000 1.000 CB 1.385 13 residues pruned to eliminate duplicates Z: 21 16.289 1.715 0.714 0.610 0.900 0.600 N 1.240 17 residues pruned to eliminate duplicates Z: 16 21.755 1.893 0.456 0.842 1.000 0.733 N 1.518 16 residues pruned to eliminate duplicates Z: 15 17.013 1.929 0.570 0.721 0.857 0.714 N 1.434 15 residues pruned to eliminate duplicates Z: 19 14.439 1.834 0.486 0.661 0.833 0.611 N 1.291 19 residues pruned to eliminate duplicates Z: 15 19.048 1.919 0.763 0.715 0.929 0.786 CB 1.334 15 residues pruned to eliminate duplicates Z: 28 18.426 1.786 0.487 0.661 0.889 0.630 CB 1.294 32 residues pruned to eliminate duplicates Z: 19 14.931 1.803 0.458 0.824 1.000 0.944 CB 1.012 19 residues pruned to eliminate duplicates Z: 24 16.560 1.772 0.470 0.739 0.913 0.826 CB 1.171 24 residues pruned to eliminate duplicates Z: 24 19.057 1.792 0.603 0.759 0.913 0.870 CB 1.203 24 residues pruned to eliminate duplicates Z: 12 6.068 1.641 0.162 0.588 0.818 0.545 CB 1.077 12 residues pruned to eliminate duplicates Z: 26 15.762 1.771 0.405 0.737 0.840 0.640 CB 1.220 26 residues pruned to eliminate duplicates Z: 12 6.402 1.539 0.069 0.579 0.909 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 10 4.636 1.726 0.104 0.456 0.778 0.556 CB 1.091 10 residues pruned to eliminate duplicates Z: 10 7.226 1.711 -0.056 0.736 1.000 0.889 CB 1.206 10 residues pruned to eliminate duplicates Z: 10 8.749 1.664 0.200 0.690 1.000 0.444 CB 1.227 13 residues pruned to eliminate duplicates Z: 10 7.869 1.625 0.182 0.743 1.000 0.556 CB 1.098 10 residues pruned to eliminate duplicates Z: 16 5.530 1.547 0.382 0.360 0.733 0.400 CB 1.059 16 residues pruned to eliminate duplicates Z: 13 6.420 1.641 0.173 0.523 0.750 0.583 CB 1.255 13 residues pruned to eliminate duplicates Z: 30 15.418 1.782 0.244 0.652 0.931 0.621 CB 1.204 30 residues pruned to eliminate duplicates Z: 31 19.855 1.784 0.527 0.648 0.933 0.633 CB 1.243 28 residues pruned to eliminate duplicates Z: 10 15.239 1.940 0.423 0.846 1.000 0.667 CB 1.367 10 residues pruned to eliminate duplicates Z: 11 15.889 1.843 0.757 0.805 0.900 0.700 CB 1.321 11 residues pruned to eliminate duplicates Z: 16 13.178 1.844 0.389 0.622 0.867 0.467 CB 1.367 11 residues pruned to eliminate duplicates Z: 10 12.274 1.798 0.627 0.908 1.000 0.889 CB 0.993 10 residues pruned to eliminate duplicates Z: 10 13.113 1.823 0.811 0.871 1.000 0.889 CB 0.966 10 residues pruned to eliminate duplicates Z: 15 15.858 1.903 0.509 0.651 0.929 0.857 CB 1.381 16 residues pruned to eliminate duplicates Z: 12 16.272 1.816 0.649 0.845 1.000 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 16 14.353 1.852 0.584 0.649 0.867 0.600 CB 1.269 16 residues pruned to eliminate duplicates Z: 19 13.245 1.784 0.500 0.480 0.889 0.556 CB 1.340 19 residues pruned to eliminate duplicates Z: 14 16.851 1.908 0.641 0.695 0.923 0.846 CB 1.353 14 residues pruned to eliminate duplicates Z: 13 17.646 1.942 0.563 0.770 1.000 0.917 CB 1.322 13 residues pruned to eliminate duplicates Z: 14 7.629 1.732 0.484 0.630 0.846 0.538 CB 0.861 14 residues pruned to eliminate duplicates Z: 16 16.192 1.766 0.670 0.620 1.000 0.867 CB 1.266 16 residues pruned to eliminate duplicates Z: 17 24.142 1.860 0.464 0.915 1.000 0.938 N 1.566 17 residues pruned to eliminate duplicates Z: 16 25.643 1.958 0.436 0.925 1.000 1.000 CB 1.652 16 residues pruned to eliminate duplicates Z: 18 22.316 1.913 0.507 0.818 1.000 1.000 CB 1.424 18 residues pruned to eliminate duplicates Z: 11 22.112 2.006 0.566 0.910 1.000 1.000 CB 1.578 11 residues pruned to eliminate duplicates Z: 22 20.019 1.819 0.419 0.753 1.000 0.857 CB 1.350 22 residues pruned to eliminate duplicates Z: 20 20.685 1.880 0.475 0.768 0.947 0.789 CB 1.424 20 residues pruned to eliminate duplicates Z: 17 27.188 1.873 0.619 0.926 1.000 0.875 CA 1.571 16 residues pruned to eliminate duplicates Z: 18 22.453 1.765 0.608 0.872 0.941 0.824 CA 1.485 18 residues pruned to eliminate duplicates Z: 19 19.843 1.861 0.560 0.755 0.944 0.889 CB 1.359 19 residues pruned to eliminate duplicates Z: 18 21.511 1.882 0.419 0.818 1.000 1.000 CB 1.482 18 residues pruned to eliminate duplicates Z: 18 24.357 1.900 0.599 0.825 1.000 1.000 CB 1.468 18 residues pruned to eliminate duplicates Z: 15 30.280 1.964 0.769 0.907 1.000 1.000 CB 1.655 16 residues pruned to eliminate duplicates Z: 18 23.734 1.772 0.526 0.930 1.000 1.000 CA 1.489 18 residues pruned to eliminate duplicates Z: 22 20.273 1.826 0.491 0.738 0.952 0.810 CB 1.379 22 residues pruned to eliminate duplicates Z: 19 19.922 1.873 0.504 0.754 1.000 0.889 CB 1.330 19 residues pruned to eliminate duplicates Z: 17 8.264 1.734 0.255 0.403 0.938 0.438 CB 1.121 32 residues pruned to eliminate duplicates Z: 6 2.851 1.557 0.402 0.463 1.000 0.800 CB 0.607 6 residues pruned to eliminate duplicates Z: 18 9.461 1.862 0.160 0.375 0.882 0.471 CB 1.377 18 residues pruned to eliminate duplicates Z: 21 12.854 1.828 0.371 0.467 0.900 0.500 CB 1.317 21 residues pruned to eliminate duplicates Z: 24 15.079 1.788 0.466 0.497 0.870 0.652 CB 1.384 24 residues pruned to eliminate duplicates Z: 17 15.194 1.897 0.438 0.515 1.000 0.625 CB 1.372 17 residues pruned to eliminate duplicates Z: 23 9.849 1.757 0.293 0.504 0.909 0.545 CB 1.013 23 residues pruned to eliminate duplicates Z: 22 14.004 1.781 0.415 0.511 0.952 0.619 CB 1.260 22 residues pruned to eliminate duplicates Z: 15 10.290 1.773 0.554 0.362 0.929 0.429 N 1.248 26 residues pruned to eliminate duplicates Z: 13 10.289 1.816 0.294 0.459 0.917 0.417 N 1.438 13 residues pruned to eliminate duplicates Z: 22 9.483 1.730 0.320 0.536 0.762 0.476 CB 1.149 22 residues pruned to eliminate duplicates Z: 33 14.625 1.714 0.379 0.487 0.875 0.562 CB 1.267 33 residues pruned to eliminate duplicates Z: 27 7.995 1.752 0.299 0.298 0.769 0.500 CB 1.122 27 residues pruned to eliminate duplicates Z: 18 8.791 1.853 0.123 0.308 0.882 0.529 CB 1.438 18 residues pruned to eliminate duplicates Z: 10 7.323 1.986 0.007 0.336 0.889 0.111 CB 1.644 10 residues pruned to eliminate duplicates Z: 13 8.176 1.870 0.521 0.376 0.667 0.250 CB 1.420 13 residues pruned to eliminate duplicates Z: 32 16.496 1.763 0.542 0.540 0.903 0.581 CB 1.160 31 residues pruned to eliminate duplicates Z: 9 10.001 1.597 0.639 0.830 1.000 0.750 CB 1.015 9 residues pruned to eliminate duplicates Z: 7 5.355 1.502 0.437 0.660 1.000 0.667 N 0.873 7 residues pruned to eliminate duplicates Z: 25 15.943 1.727 0.610 0.551 0.833 0.417 CB 1.337 25 residues pruned to eliminate duplicates Z: 24 13.724 1.728 0.360 0.647 0.783 0.652 CB 1.357 28 residues pruned to eliminate duplicates Z: 14 12.794 1.555 0.654 0.885 1.000 0.769 CB 0.996 7 residues pruned to eliminate duplicates Z: 21 11.400 1.572 0.346 0.823 0.900 0.650 CB 1.012 21 residues pruned to eliminate duplicates Z: 14 7.507 1.480 0.419 0.782 0.923 0.615 CB 0.838 14 residues pruned to eliminate duplicates Z: 22 10.547 1.604 0.660 0.662 0.857 0.571 CB 0.867 22 residues pruned to eliminate duplicates Z: 8 8.246 1.749 0.279 0.885 1.000 1.000 CB 1.006 8 residues pruned to eliminate duplicates Z: 11 6.637 1.556 0.356 0.602 0.900 0.600 CB 1.002 11 residues pruned to eliminate duplicates Z: 9 6.439 1.603 0.343 0.761 0.875 0.875 CB 0.958 9 residues pruned to eliminate duplicates Z: 8 9.716 1.793 0.685 0.798 1.000 0.571 CB 0.936 8 residues pruned to eliminate duplicates Z: 10 9.037 1.679 0.158 0.806 1.000 0.444 CB 1.186 9 residues pruned to eliminate duplicates Z: 13 14.048 1.575 0.703 0.878 1.000 0.833 CB 1.097 13 residues pruned to eliminate duplicates Z: 20 16.475 1.570 0.663 0.900 0.947 0.737 CB 1.091 20 residues pruned to eliminate duplicates Z: 12 9.736 1.529 0.514 0.884 1.000 0.909 CB 0.916 12 residues pruned to eliminate duplicates Z: 11 7.211 1.508 0.785 0.625 0.900 0.500 CB 0.837 11 residues pruned to eliminate duplicates Z: 6 9.012 1.500 0.909 0.858 1.000 0.800 O 1.036 5 residues pruned to eliminate duplicates Z: 6 4.646 1.358 0.900 0.326 1.000 0.800 N 0.976 Z: 6 3.541 1.505 0.693 0.332 0.800 0.400 CA 0.934 Z: 6 8.830 1.794 1.172 0.462 0.800 0.400 CA 1.316 12 residues pruned to eliminate duplicates Z: 27 14.686 1.823 0.493 0.435 0.846 0.385 CB 1.338 40 residues pruned to eliminate duplicates Z: 9 12.175 1.928 0.926 0.580 0.875 0.625 CB 1.226 Z: 6 4.367 1.495 0.751 0.468 1.000 1.000 N 0.770 5 residues pruned to eliminate duplicates Z: 11 9.916 1.784 0.148 0.762 0.900 0.500 CB 1.348 11 residues pruned to eliminate duplicates Z: 14 10.761 1.717 0.204 0.738 0.923 0.692 CB 1.263 14 residues pruned to eliminate duplicates Z: 14 9.215 1.744 0.119 0.718 0.923 0.615 CB 1.165 13 residues pruned to eliminate duplicates Z: 12 9.604 1.728 0.287 0.809 0.909 0.727 CB 1.094 12 residues pruned to eliminate duplicates Z: 17 11.740 1.696 0.274 0.719 0.875 0.500 CB 1.273 17 residues pruned to eliminate duplicates Z: 22 15.537 1.641 0.451 0.770 0.952 0.619 CB 1.177 22 residues pruned to eliminate duplicates Z: 19 17.149 1.671 0.541 0.808 1.000 0.778 CB 1.201 19 residues pruned to eliminate duplicates Z: 18 15.847 1.740 0.329 0.838 1.000 0.706 CB 1.242 18 residues pruned to eliminate duplicates Z: 13 11.933 1.786 0.276 0.684 1.000 0.667 CB 1.277 13 residues pruned to eliminate duplicates Z: 13 13.492 1.737 0.527 0.736 1.000 0.583 CB 1.188 13 residues pruned to eliminate duplicates Z: 18 14.639 1.743 0.531 0.808 0.824 0.647 CB 1.235 18 residues pruned to eliminate duplicates Z: 21 18.668 1.726 0.609 0.822 0.950 0.750 CB 1.197 21 residues pruned to eliminate duplicates Z: 19 20.724 1.736 0.754 0.864 1.000 0.889 CB 1.176 19 residues pruned to eliminate duplicates Z: 19 15.945 1.695 0.711 0.790 0.889 0.722 CB 1.130 19 residues pruned to eliminate duplicates Z: 16 19.474 1.783 0.790 0.854 0.867 0.733 CB 1.343 17 residues pruned to eliminate duplicates Z: 17 17.006 1.694 0.793 0.910 0.875 0.750 CB 1.135 16 residues pruned to eliminate duplicates Z: 21 17.861 1.633 0.761 0.874 0.950 0.600 CB 1.064 20 residues pruned to eliminate duplicates Z: 21 19.953 1.641 0.743 0.858 0.950 0.700 CB 1.209 21 residues pruned to eliminate duplicates Z: 20 19.098 1.658 0.712 0.826 0.947 0.737 CB 1.229 20 residues pruned to eliminate duplicates Z: 24 20.083 1.588 0.831 0.789 0.957 0.522 CB 1.169 23 residues pruned to eliminate duplicates Z: 12 5.976 1.745 0.241 0.718 1.000 0.727 CB 0.683 Z: 8 2.867 1.501 0.011 0.536 1.000 0.714 CB 0.690 8 residues pruned to eliminate duplicates Z: 22 10.939 1.688 0.374 0.557 0.905 0.619 CB 1.076 28 residues pruned to eliminate duplicates Z: 12 7.882 1.578 0.309 0.908 1.000 0.818 CB 0.817 23 residues pruned to eliminate duplicates Z: 12 8.330 1.703 0.335 0.717 1.000 0.636 CB 0.908 20 residues pruned to eliminate duplicates Z: 12 8.065 1.587 0.543 0.857 0.909 0.818 CB 0.805 12 residues pruned to eliminate duplicates Z: 7 6.381 1.730 0.536 0.565 0.833 0.833 CB 1.104 7 residues pruned to eliminate duplicates Z: 8 4.527 1.551 0.584 0.515 0.714 0.571 CB 0.960 8 residues pruned to eliminate duplicates Z: 28 14.085 1.764 0.433 0.559 0.963 0.667 CB 1.052 26 residues pruned to eliminate duplicates Z: 7 2.822 1.291 0.455 0.290 0.833 0.500 N 0.932 7 residues pruned to eliminate duplicates Z: 13 13.910 2.009 0.424 0.490 1.000 0.667 CB 1.418 13 residues pruned to eliminate duplicates Z: 13 10.855 1.992 0.295 0.486 0.917 0.667 CB 1.344 13 residues pruned to eliminate duplicates Z: 18 12.228 1.887 0.513 0.358 0.882 0.529 CB 1.372 18 residues pruned to eliminate duplicates Z: 17 8.876 1.745 0.455 0.370 0.875 0.438 CB 1.147 17 residues pruned to eliminate duplicates Z: 14 12.598 1.985 0.464 0.497 1.000 0.692 CB 1.206 14 residues pruned to eliminate duplicates Z: 17 12.535 1.829 0.629 0.491 0.875 0.688 CB 1.213 17 residues pruned to eliminate duplicates Z: 17 15.633 1.875 0.737 0.547 0.938 0.688 CB 1.222 18 residues pruned to eliminate duplicates Z: 7 2.813 1.396 0.696 0.255 0.667 0.500 N 0.964 7 residues pruned to eliminate duplicates Z: 19 15.550 1.799 0.784 0.508 0.889 0.611 CB 1.275 19 residues pruned to eliminate duplicates Z: 18 16.110 1.840 0.652 0.540 0.941 0.647 CB 1.314 17 residues pruned to eliminate duplicates Z: 10 6.819 1.269 0.517 0.801 0.889 0.556 N 1.020 10 residues pruned to eliminate duplicates Z: 11 8.541 1.614 0.317 0.592 0.900 0.500 N 1.293 11 residues pruned to eliminate duplicates Z: 11 10.660 1.600 0.628 0.591 0.900 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 12 9.813 1.608 0.519 0.501 0.909 0.455 N 1.331 12 residues pruned to eliminate duplicates Z: 10 12.679 1.636 0.512 0.715 1.000 0.667 CB 1.406 10 residues pruned to eliminate duplicates Z: 15 11.410 1.612 0.242 0.886 0.929 0.571 CB 1.183 15 residues pruned to eliminate duplicates Z: 18 9.968 1.590 0.176 0.679 1.000 0.706 CB 1.098 18 residues pruned to eliminate duplicates Z: 11 4.993 1.605 0.536 0.351 0.700 0.300 CB 1.076 11 residues pruned to eliminate duplicates Z: 17 9.807 1.567 0.497 0.639 0.812 0.562 CB 1.130 17 residues pruned to eliminate duplicates Z: 19 9.359 1.502 0.470 0.603 0.944 0.500 CB 0.959 19 residues pruned to eliminate duplicates Z: 16 10.395 1.575 0.581 0.637 0.867 0.533 CB 1.094 16 residues pruned to eliminate duplicates Z: 14 8.395 1.461 0.691 0.799 0.846 0.308 N 0.857 14 residues pruned to eliminate duplicates Z: 16 7.657 1.517 0.641 0.562 0.733 0.333 CB 1.020 16 residues pruned to eliminate duplicates Z: 8 8.664 1.593 0.877 0.804 0.714 0.286 N 1.176 8 residues pruned to eliminate duplicates Z: 19 6.203 1.436 0.480 0.397 0.667 0.278 N 1.150 19 residues pruned to eliminate duplicates Z: 16 9.309 1.565 0.558 0.830 0.933 0.667 CB 0.794 16 residues pruned to eliminate duplicates Z: 25 10.041 1.490 0.571 0.470 0.792 0.375 CB 1.140 25 residues pruned to eliminate duplicates Z: 26 11.030 1.557 0.503 0.674 0.840 0.640 CB 0.956 26 residues pruned to eliminate duplicates Z: 9 4.336 1.643 0.334 0.613 0.625 0.500 CB 1.006 9 residues pruned to eliminate duplicates Z: 27 13.024 1.578 0.603 0.686 0.885 0.385 CB 0.963 27 residues pruned to eliminate duplicates Z: 17 7.851 1.675 0.405 0.580 0.875 0.562 CB 0.882 17 residues pruned to eliminate duplicates Z: 27 9.571 1.555 0.444 0.483 0.846 0.500 CB 1.006 27 residues pruned to eliminate duplicates Z: 17 7.310 1.651 0.315 0.597 0.750 0.562 CB 1.023 17 residues pruned to eliminate duplicates Z: 31 14.532 1.644 0.563 0.682 0.867 0.567 CB 1.008 31 residues pruned to eliminate duplicates Z: 16 7.964 1.636 0.254 0.529 0.867 0.400 CB 1.124 16 residues pruned to eliminate duplicates Z: 32 13.409 1.595 0.487 0.667 0.871 0.581 CB 0.999 32 residues pruned to eliminate duplicates Z: 30 11.077 1.699 0.395 0.482 0.931 0.517 CB 0.949 30 residues pruned to eliminate duplicates Z: 28 11.193 1.727 0.491 0.468 0.852 0.556 CB 1.014 28 residues pruned to eliminate duplicates Z: 14 6.405 1.740 0.403 0.446 0.846 0.462 CB 0.908 14 residues pruned to eliminate duplicates Z: 7 2.839 1.675 0.060 0.233 0.833 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 29 9.505 1.702 0.555 0.368 0.857 0.464 CB 0.912 20 residues pruned to eliminate duplicates Z: 6 3.759 1.503 0.228 0.472 1.000 0.800 CB 0.936 6 residues pruned to eliminate duplicates Z: 11 6.023 1.791 0.657 0.279 0.900 0.500 CB 0.915 11 residues pruned to eliminate duplicates Z: 16 7.011 1.887 0.652 0.351 0.800 0.333 CB 0.853 16 residues pruned to eliminate duplicates Z: 29 8.600 1.700 0.606 0.248 0.857 0.357 CB 0.929 23 residues pruned to eliminate duplicates Z: 7 5.499 1.541 0.856 0.424 1.000 0.833 N 0.849 7 residues pruned to eliminate duplicates Z: 15 11.765 1.919 0.640 0.485 0.929 0.571 CB 1.092 15 residues pruned to eliminate duplicates Z: 15 11.965 1.913 0.791 0.434 1.000 0.643 CB 0.999 15 residues pruned to eliminate duplicates Z: 22 8.046 1.765 0.404 0.322 0.905 0.619 CB 0.953 22 residues pruned to eliminate duplicates Z: 16 10.498 1.894 0.621 0.449 1.000 0.533 CB 0.931 16 residues pruned to eliminate duplicates Z: 20 9.875 1.817 0.534 0.367 0.947 0.526 CB 0.989 20 residues pruned to eliminate duplicates Z: 8 6.739 1.760 0.672 0.688 0.857 0.714 CB 0.850 8 residues pruned to eliminate duplicates Z: 15 10.704 1.887 0.805 0.382 0.929 0.643 CB 1.025 15 residues pruned to eliminate duplicates Z: 15 11.532 1.863 0.624 0.453 1.000 0.786 CB 1.069 15 residues pruned to eliminate duplicates Z: 22 8.479 1.747 0.427 0.321 0.952 0.524 CB 0.950 22 residues pruned to eliminate duplicates Z: 7 2.286 1.462 0.726 0.380 0.333 0.333 CA 1.260 7 residues pruned to eliminate duplicates Z: 7 2.623 1.329 0.052 0.321 1.000 0.333 N 0.933 7 residues pruned to eliminate duplicates Z: 15 5.318 1.588 0.246 0.282 1.000 0.429 CB 0.919 15 residues pruned to eliminate duplicates Z: 7 9.546 1.770 0.554 0.670 1.000 0.667 N 1.211 Z: 6 2.006 1.106 1.212 0.395 1.000 1.000 N 0.410 6 residues pruned to eliminate duplicates Z: 8 5.409 1.699 0.498 0.409 1.000 0.714 CB 0.884 8 residues pruned to eliminate duplicates Z: 7 7.747 1.795 0.383 0.519 1.000 0.667 CB 1.251 14 residues pruned to eliminate duplicates 262 residues left after pruning, divided into chains as follows: A: 9 B: 17 C: 31 D: 15 E: 16 F: 44 G: 10 H: 24 I: 39 J: 30 K: 27 CC for partial structure against native data = 38.78 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.448, Connect. = 0.638 for dens.mod. cycle 1 = 0.304, Contrast = 0.520, Connect. = 0.668 for dens.mod. cycle 2 = 0.304, Contrast = 0.630, Connect. = 0.711 for dens.mod. cycle 3 = 0.304, Contrast = 0.635, Connect. = 0.712 for dens.mod. cycle 4 = 0.304, Contrast = 0.645, Connect. = 0.715 for dens.mod. cycle 5 = 0.304, Contrast = 0.646, Connect. = 0.717 for dens.mod. cycle 6 = 0.304, Contrast = 0.649, Connect. = 0.719 for dens.mod. cycle 7 = 0.304, Contrast = 0.650, Connect. = 0.719 for dens.mod. cycle 8 = 0.304, Contrast = 0.650, Connect. = 0.721 for dens.mod. cycle 9 = 0.304, Contrast = 0.650, Connect. = 0.721 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.80 - 4.59 - 3.99 - 3.63 - 3.36 - 3.16 - 3.00 - 2.87 - 2.76 - 2.66 0.729 0.795 0.803 0.726 0.678 0.643 0.624 0.616 0.616 0.571 0.855 0.931 0.938 0.851 0.809 0.786 0.773 0.778 0.793 0.751 N 1288 1279 1309 1262 1321 1287 1283 1281 1264 1258 Estimated mean FOM = 0.680 Pseudo-free CC = 69.67 % Best trace (cycle 2 with CC 41.77%) was saved as ./1vjv-2.7-parrot-noncs/1vjv-2.7-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 0.8 - FFTs and peak-searches 3.0 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 203.2 - Tripeptide search 1310.3 - Chain tracing 0.0 - NCS analysis 4.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:27:10 Total time: 1522.24 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 25.48 Used memory is bytes: 11500072