null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:31:47 on 15 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: ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.ins Phases from ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.phi Native data from ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.hkl Listing output to ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.lst Phases output to ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vlu-3.0-parrot-noncs/1vlu-3.0-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: C 2 2 21 Allowed origin shift code: 5 29837 Reflections read from file ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.phi 29837 Reflections read from file ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.hkl 29837 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000335h^2 +0.000064k^2 +0.000274l^2 +0.000000kl +0.000000hl +0.000000hk 25 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 32 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.754 = 0.280, Contrast = 0.424, Connect. = 0.626 for dens.mod. cycle 1 = 0.291, Contrast = 0.498, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.653, Connect. = 0.677 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.698 for dens.mod. cycle 4 = 0.300, Contrast = 0.800, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.847, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.880, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.903, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.918, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.929, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2356 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 598 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.966 1.906 0.390 0.456 0.800 0.600 CB 1.556 B: 7 6.572 1.986 0.277 0.358 1.000 0.667 CB 1.233 C: 6 8.553 1.924 0.768 0.484 0.800 0.800 O 1.429 D: 14 11.479 1.883 0.550 0.600 0.923 0.615 CB 1.074 E: 10 4.331 1.524 0.990 0.295 0.556 0.333 CB 1.078 F: 10 8.801 1.867 0.178 0.530 0.889 0.444 CB 1.458 10 residues pruned to eliminate duplicates G: 10 7.107 1.747 0.677 0.492 0.778 0.333 CB 1.048 H: 15 12.007 1.726 0.586 0.517 0.929 0.643 CB 1.242 I: 11 4.436 1.751 0.219 0.394 0.800 0.600 CB 0.918 J: 21 10.327 1.901 0.466 0.283 0.700 0.450 CB 1.511 11 residues pruned to eliminate duplicates K: 10 9.208 1.698 0.415 0.447 0.889 0.556 O 1.518 L: 16 10.756 1.721 0.631 0.566 0.867 0.600 CB 1.071 M: 6 4.139 1.705 0.494 0.459 0.600 0.600 O 1.263 N: 10 6.427 1.840 0.505 0.420 0.667 0.556 CB 1.261 7 residues pruned to eliminate duplicates O: 14 8.027 1.873 0.466 0.248 0.692 0.385 O 1.566 P: 7 5.685 1.795 0.632 0.311 0.833 0.500 CB 1.173 Q: 15 5.625 1.445 0.319 0.376 0.786 0.571 N 1.146 R: 11 5.095 1.739 0.176 0.505 0.800 0.400 CB 0.980 S: 7 4.861 1.905 0.438 0.507 0.667 0.667 CB 1.078 T: 6 4.140 1.451 0.611 0.566 0.800 0.600 N 0.929 U: 7 10.583 1.847 0.996 0.271 1.000 0.500 O 1.520 V: 6 6.910 1.807 0.533 0.413 0.800 0.200 CB 1.526 W: 8 6.398 1.643 0.734 0.384 0.714 0.286 O 1.345 X: 17 11.485 1.759 0.585 0.464 0.812 0.625 CB 1.315 Y: 11 13.591 1.800 0.707 0.524 0.900 0.600 CB 1.517 Z: 11 11.612 1.733 0.499 0.806 0.800 0.500 CB 1.354 Z: 19 14.757 1.812 0.469 0.444 0.944 0.222 CB 1.466 Z: 7 4.716 1.738 0.793 0.364 0.500 0.333 N 1.430 Z: 13 12.422 1.831 0.662 0.676 0.750 0.417 CB 1.337 Z: 11 6.314 1.841 0.188 0.313 0.700 0.400 N 1.604 Z: 13 11.329 1.768 0.660 0.563 0.917 0.500 CB 1.144 Z: 20 22.991 1.841 0.878 0.805 0.895 0.526 O 1.306 13 residues pruned to eliminate duplicates Z: 6 5.846 1.856 0.326 0.465 0.800 0.600 CB 1.377 Z: 10 6.960 1.699 0.515 0.318 0.889 0.556 CB 1.239 Z: 8 4.384 1.723 0.462 0.277 0.714 0.571 CB 1.185 Z: 26 23.733 1.779 0.766 0.734 0.880 0.600 CB 1.391 20 residues pruned to eliminate duplicates Z: 26 11.489 1.592 0.456 0.432 0.840 0.520 CB 1.266 Z: 9 7.352 1.719 0.467 0.479 0.875 0.625 CB 1.203 Z: 17 14.212 1.742 0.742 0.809 0.750 0.500 CB 1.193 Z: 6 2.462 1.622 -0.035 0.300 0.800 0.600 CB 1.099 Z: 6 4.869 1.747 0.714 0.478 0.800 0.600 CB 0.930 6 residues pruned to eliminate duplicates Z: 11 7.249 1.675 0.469 0.416 0.800 0.500 CB 1.271 Z: 7 7.174 2.040 0.383 0.402 0.833 0.833 CB 1.380 7 residues pruned to eliminate duplicates Z: 17 13.449 1.844 0.413 0.389 0.938 0.438 CB 1.548 13 residues pruned to eliminate duplicates Z: 6 5.786 1.741 1.196 0.281 0.600 0.600 CB 1.443 Z: 22 26.935 1.849 0.912 0.817 0.905 0.619 CB 1.396 22 residues pruned to eliminate duplicates Z: 10 7.002 1.354 0.600 0.733 0.889 0.667 N 0.983 Z: 19 27.663 1.883 0.755 0.904 1.000 0.889 O 1.404 22 residues pruned to eliminate duplicates Z: 23 11.803 1.752 0.616 0.376 0.773 0.500 CB 1.314 31 residues pruned to eliminate duplicates Z: 9 5.166 1.478 0.633 0.373 0.750 0.500 C 1.156 Z: 12 5.531 1.562 0.352 0.663 0.727 0.636 CB 0.934 11 residues pruned to eliminate duplicates Z: 14 9.686 1.650 0.472 0.408 0.923 0.385 O 1.320 Z: 9 7.404 1.679 0.648 0.646 0.625 0.500 O 1.321 Z: 6 12.239 1.962 0.345 0.717 1.000 0.800 CB 1.705 7 residues pruned to eliminate duplicates Z: 8 4.344 1.760 0.179 0.347 0.714 0.429 CB 1.308 Z: 7 8.084 1.793 0.474 0.593 0.833 0.667 O 1.371 7 residues pruned to eliminate duplicates Z: 7 2.660 1.629 0.694 0.583 0.667 0.500 CB 0.545 7 residues pruned to eliminate duplicates Z: 7 4.484 1.474 0.300 0.458 0.833 0.500 O 1.197 Z: 13 10.716 1.711 0.658 0.814 0.833 0.583 CB 0.996 Z: 10 6.060 1.751 0.434 0.408 0.889 0.667 CB 0.996 Z: 11 7.284 1.644 0.386 0.567 0.900 0.900 N 1.053 11 residues pruned to eliminate duplicates Z: 22 23.697 1.777 0.810 0.776 0.857 0.571 CB 1.470 22 residues pruned to eliminate duplicates Z: 20 15.173 1.775 0.973 0.440 0.789 0.526 CB 1.340 17 residues pruned to eliminate duplicates Z: 14 13.116 1.720 0.848 0.871 1.000 0.846 CB 0.835 Z: 18 24.322 1.822 0.750 0.814 0.941 0.647 O 1.496 22 residues pruned to eliminate duplicates Z: 12 7.954 1.660 0.669 0.340 0.727 0.455 CB 1.416 Z: 11 8.541 1.716 0.905 0.746 0.900 0.800 CB 0.737 Z: 7 5.042 1.513 0.720 0.386 0.833 0.667 CB 1.072 Z: 9 4.247 1.724 0.295 0.286 0.750 0.250 CB 1.141 8 1.973 1.627 -0.295 0.355 0.571 0.571 N 1.330 ? Z: 10 4.987 1.706 0.096 0.340 0.889 0.556 CB 1.192 10 residues pruned to eliminate duplicates Z: 9 8.795 1.728 0.613 0.743 0.875 0.500 CB 1.025 7 residues pruned to eliminate duplicates Z: 8 2.046 1.408 0.572 0.213 0.571 0.571 CB 0.857 Z: 7 6.031 1.772 0.324 0.607 0.833 0.500 CB 1.138 Z: 16 12.461 1.741 0.740 0.620 0.733 0.467 O 1.293 16 residues pruned to eliminate duplicates Z: 6 4.716 1.642 0.485 0.685 0.600 0.600 CB 1.217 Z: 12 8.001 1.647 0.715 0.537 0.727 0.455 CB 1.132 8 residues pruned to eliminate duplicates Z: 10 3.776 1.751 0.382 0.176 0.556 0.333 CB 1.384 18 residues pruned to eliminate duplicates Z: 6 5.214 1.528 0.709 0.440 0.800 0.400 N 1.188 Z: 11 9.608 1.761 0.448 0.556 0.800 0.500 CB 1.410 Z: 10 5.716 1.711 0.388 0.224 0.778 0.444 CB 1.425 10 residues pruned to eliminate duplicates Z: 6 4.726 1.636 0.145 0.378 1.000 0.600 N 1.285 Z: 10 3.102 1.601 0.429 0.295 0.667 0.444 CB 0.853 Z: 6 2.624 1.529 0.615 0.257 0.600 0.600 CB 1.047 Z: 11 4.244 1.703 0.521 0.413 0.500 0.200 CB 1.135 Z: 8 3.999 1.516 0.981 0.620 0.429 0.429 CB 1.049 Z: 24 18.481 1.643 1.070 0.805 0.783 0.696 CB 1.109 Z: 18 6.936 1.630 0.370 0.380 0.824 0.353 CB 1.040 Z: 11 4.978 1.668 0.561 0.247 0.600 0.300 CB 1.349 8 1.617 1.376 0.274 0.342 0.571 0.429 CB 0.725 ? Z: 10 5.135 1.852 0.287 0.370 0.667 0.444 CB 1.239 Z: 13 12.969 1.503 1.044 0.796 0.833 0.417 CB 1.129 13 residues pruned to eliminate duplicates Z: 8 2.875 1.695 0.331 0.305 0.571 0.429 CB 1.048 Z: 7 4.193 1.608 0.919 0.354 0.500 0.333 CB 1.299 Z: 14 8.187 1.592 0.411 0.781 0.769 0.692 O 1.026 14 residues pruned to eliminate duplicates 6 1.939 1.863 0.061 0.596 0.800 0.600 CB 0.500 ? Z: 6 3.248 1.538 0.217 0.491 1.000 0.600 CB 0.783 Z: 13 5.887 1.608 0.434 0.627 0.750 0.417 CB 0.872 13 residues pruned to eliminate duplicates Z: 13 4.203 1.494 0.443 0.377 0.667 0.333 CB 0.963 Z: 11 6.836 1.589 0.681 0.389 0.700 0.300 N 1.301 Z: 7 5.868 1.640 0.114 0.634 1.000 0.667 N 1.157 Z: 7 3.202 1.717 0.044 0.365 1.000 0.833 CB 0.844 3 residues pruned to eliminate duplicates Z: 11 2.824 1.492 0.361 0.182 0.700 0.300 N 0.921 Z: 8 7.589 1.731 0.275 0.673 0.857 0.571 CB 1.293 Z: 10 5.730 1.418 0.634 0.670 0.778 0.667 O 0.905 10 residues pruned to eliminate duplicates Z: 7 3.945 1.851 0.128 0.381 0.667 0.167 CB 1.313 Z: 17 17.207 1.778 0.786 0.791 0.875 0.375 CB 1.199 19 residues pruned to eliminate duplicates Z: 14 7.701 1.553 0.590 0.441 0.846 0.462 CB 1.086 Z: 6 3.257 1.767 0.138 0.469 0.800 0.800 CB 0.935 6 residues pruned to eliminate duplicates Z: 8 6.234 1.624 0.272 0.564 1.000 0.571 CB 1.072 Z: 17 12.824 1.610 0.863 0.823 0.875 0.812 CB 0.924 14 residues pruned to eliminate duplicates Z: 6 4.619 1.651 0.207 0.574 0.800 0.800 CB 1.206 Z: 7 2.220 1.458 1.191 0.685 0.833 0.500 CB 0.287 Z: 9 8.604 1.657 0.522 0.487 0.875 0.750 O 1.397 Z: 15 8.567 1.772 0.580 0.287 0.786 0.500 N 1.322 15 residues pruned to eliminate duplicates Z: 8 2.848 1.565 0.290 0.519 0.857 0.429 CB 0.611 Z: 6 6.345 1.700 0.791 0.316 0.800 0.400 N 1.427 6 residues pruned to eliminate duplicates Z: 7 4.687 1.617 0.523 0.715 0.833 0.667 CB 0.767 Z: 6 7.773 1.689 0.730 0.826 0.800 0.600 O 1.122 Z: 7 2.957 1.503 0.832 0.228 0.667 0.333 CB 0.903 Z: 18 8.150 1.745 0.494 0.317 0.765 0.412 CB 1.214 18 residues pruned to eliminate duplicates Z: 9 12.628 1.704 0.827 0.812 0.875 0.625 CB 1.249 Z: 7 7.977 1.757 0.183 0.615 1.000 0.333 N 1.407 Z: 10 7.035 1.504 0.393 0.432 1.000 0.667 CB 1.201 Z: 10 2.852 1.390 0.196 0.368 0.778 0.556 CB 0.847 Z: 12 10.934 1.661 0.697 0.732 0.818 0.364 O 1.161 Z: 7 4.270 1.670 0.287 0.446 0.833 0.667 CB 1.029 Z: 22 24.291 1.740 0.936 0.781 0.952 0.381 CB 1.290 16 residues pruned to eliminate duplicates Z: 14 6.186 1.629 0.162 0.389 0.846 0.385 CB 1.205 6 1.266 1.612 0.463 0.508 0.800 0.400 CB 0.298 ? Z: 7 2.239 1.436 0.596 0.323 0.667 0.333 O 0.727 Z: 9 6.145 1.443 0.331 0.670 0.875 0.625 O 1.106 8 residues pruned to eliminate duplicates Z: 12 7.554 1.682 0.203 0.517 0.909 0.636 CB 1.218 Z: 9 4.308 1.422 0.738 0.423 0.625 0.500 CB 1.069 8 residues pruned to eliminate duplicates Z: 9 4.830 1.465 0.414 0.593 1.000 0.500 O 0.755 Z: 11 9.814 1.708 0.596 0.681 0.800 0.800 CB 1.205 6 1.303 1.388 0.484 0.297 0.600 0.400 CB 0.591 ? Z: 9 13.577 1.788 1.018 0.864 0.875 0.750 CB 1.114 Z: 11 16.366 1.790 0.993 0.848 0.900 0.900 CB 1.195 12 residues pruned to eliminate duplicates Z: 10 3.608 1.433 0.479 0.278 0.667 0.333 CB 1.095 Z: 16 14.904 1.620 0.983 0.769 0.800 0.400 CB 1.180 16 residues pruned to eliminate duplicates Z: 9 11.810 1.665 0.791 0.680 0.875 0.875 C 1.357 Z: 19 21.618 1.790 0.763 0.780 0.889 0.778 CB 1.418 19 residues pruned to eliminate duplicates Z: 7 3.527 1.428 0.480 0.337 0.833 0.500 N 0.977 Z: 8 5.674 1.797 0.664 0.391 0.571 0.286 CB 1.410 Z: 14 6.499 1.687 0.441 0.294 0.769 0.308 N 1.214 Z: 7 2.909 1.570 0.574 0.553 0.667 0.333 CB 0.685 Z: 13 9.789 1.778 0.496 0.384 0.833 0.583 O 1.443 13 residues pruned to eliminate duplicates Z: 9 4.990 1.591 0.713 0.178 0.750 0.375 CB 1.272 Z: 6 2.960 1.759 0.807 0.435 0.400 0.200 N 1.114 Z: 15 7.139 1.578 0.526 0.414 0.714 0.357 CB 1.213 Z: 6 3.698 1.537 0.072 0.377 0.800 0.400 C 1.430 Z: 12 5.169 1.785 0.562 0.269 0.727 0.455 CB 1.000 12 residues pruned to eliminate duplicates Z: 6 3.815 1.456 0.211 0.648 1.000 0.400 CB 0.843 Z: 18 6.326 1.613 0.176 0.438 0.765 0.294 CB 1.128 18 residues pruned to eliminate duplicates Z: 7 6.406 1.539 0.481 0.600 0.833 0.667 N 1.252 Z: 10 10.747 1.723 0.595 0.638 0.778 0.556 O 1.474 11 residues pruned to eliminate duplicates Z: 8 3.944 1.562 0.422 0.301 0.714 0.429 CB 1.173 Z: 8 3.672 1.515 0.461 0.389 0.714 0.571 O 0.988 Z: 16 4.875 1.559 0.408 0.188 0.733 0.400 N 1.136 Z: 9 5.301 1.437 0.402 0.523 0.875 0.500 N 1.039 Z: 9 3.810 1.729 0.136 0.388 0.625 0.500 CB 1.236 Z: 6 9.412 1.702 0.436 0.800 1.000 0.800 N 1.324 Z: 8 6.401 1.571 0.729 0.807 0.714 0.714 CB 0.954 5 residues pruned to eliminate duplicates Z: 6 2.907 1.731 0.269 0.607 0.600 0.600 CB 0.891 6 1.325 1.582 -0.446 0.354 0.800 0.600 CB 0.990 ? Z: 7 4.349 1.570 0.438 0.311 0.833 0.333 N 1.163 Z: 10 5.647 1.637 0.418 0.303 0.778 0.333 CB 1.298 Z: 10 6.407 1.751 0.198 0.447 0.778 0.444 CB 1.383 Z: 7 3.200 1.322 0.396 0.433 0.667 0.333 CB 1.138 7 residues pruned to eliminate duplicates Z: 10 3.706 1.560 0.702 0.381 0.556 0.222 CB 0.950 Z: 7 2.873 1.416 0.580 0.496 0.667 0.500 N 0.790 Z: 16 6.158 1.712 0.403 0.306 0.667 0.400 CB 1.232 13 residues pruned to eliminate duplicates Z: 6 2.322 1.328 0.930 0.295 0.600 0.600 CB 0.850 Z: 22 15.671 1.718 0.757 0.727 0.714 0.286 O 1.292 22 residues pruned to eliminate duplicates Z: 10 3.482 1.526 0.710 0.318 0.667 0.333 CB 0.816 10 residues pruned to eliminate duplicates 6 1.949 1.378 0.204 0.298 0.600 0.400 N 1.096 ? Z: 7 3.524 1.649 0.360 0.231 0.667 0.500 N 1.316 Z: 7 3.636 1.725 0.333 0.105 0.833 0.333 O 1.280 Z: 8 11.914 1.810 0.476 0.724 0.857 0.714 CB 1.606 Z: 7 3.963 1.557 0.153 0.349 0.833 0.333 CB 1.274 Z: 12 10.160 1.825 0.647 0.397 0.818 0.455 CB 1.389 12 residues pruned to eliminate duplicates Z: 8 4.570 1.429 0.607 0.443 0.714 0.571 CB 1.116 Z: 16 4.699 1.434 0.334 0.251 0.800 0.333 N 1.056 Z: 6 4.015 1.548 0.588 0.500 0.600 0.400 O 1.217 Z: 11 2.703 1.795 0.273 0.284 0.500 0.200 CB 0.954 Z: 6 4.658 1.248 0.376 0.652 1.000 0.800 O 1.053 Z: 12 2.694 1.426 0.549 0.121 0.545 0.182 CB 1.086 Z: 6 3.377 1.636 0.910 0.310 0.600 0.400 CB 0.994 Z: 13 10.005 1.620 0.637 0.754 0.833 0.583 CB 1.042 9 residues pruned to eliminate duplicates Z: 7 3.773 1.484 0.404 0.504 0.667 0.333 CB 1.104 6 1.641 1.259 0.104 0.278 0.800 0.400 CB 0.847 ? Z: 6 11.896 1.716 1.304 0.803 1.000 0.800 CB 1.033 Z: 15 7.354 1.692 0.097 0.518 0.857 0.500 CB 1.213 9 residues pruned to eliminate duplicates Z: 10 4.405 1.620 0.450 0.257 0.778 0.556 CB 1.062 Z: 7 4.213 1.849 0.260 0.303 0.667 0.500 CB 1.379 7 residues pruned to eliminate duplicates Z: 6 4.802 1.771 0.007 0.659 0.800 0.800 CB 1.299 6 residues pruned to eliminate duplicates Z: 12 7.326 1.607 0.437 0.484 0.818 0.364 CB 1.188 12 residues pruned to eliminate duplicates Z: 6 2.392 1.503 -0.235 0.628 0.800 0.600 N 1.031 Z: 10 3.738 1.523 0.429 0.426 0.778 0.556 CB 0.794 Z: 10 5.103 1.651 0.493 0.355 0.889 0.444 CB 0.909 Z: 6 3.185 1.484 0.763 0.483 0.600 0.400 CB 0.923 7 1.902 1.570 -0.225 0.083 1.000 0.833 CB 1.094 ? Z: 7 2.733 1.729 0.029 0.376 0.833 0.500 CB 0.859 7 residues pruned to eliminate duplicates Z: 15 10.859 1.564 1.083 0.737 0.786 0.500 CB 0.917 12 residues pruned to eliminate duplicates Z: 6 5.480 1.423 1.145 0.429 0.800 0.400 CB 1.081 Z: 9 12.406 1.881 0.859 0.650 0.750 0.375 CB 1.454 Z: 11 3.728 1.715 0.254 0.164 0.600 0.400 CB 1.376 11 residues pruned to eliminate duplicates Z: 7 4.989 1.497 0.516 0.434 0.833 0.500 CB 1.153 Z: 7 4.958 1.557 0.410 0.448 0.833 0.667 CB 1.168 7 residues pruned to eliminate duplicates Z: 6 4.615 1.591 1.281 0.615 0.800 0.600 CB 0.637 6 residues pruned to eliminate duplicates Z: 11 4.164 1.639 0.292 0.267 0.700 0.500 CB 1.159 Z: 7 6.908 1.622 0.313 0.518 1.000 1.000 CB 1.301 Z: 9 7.155 1.607 0.795 0.397 0.750 0.500 N 1.303 9 residues pruned to eliminate duplicates Z: 24 23.932 1.770 0.740 0.824 0.957 0.609 CB 1.280 21 residues pruned to eliminate duplicates Z: 6 3.977 1.402 0.402 0.768 0.600 0.600 O 1.189 6 residues pruned to eliminate duplicates Z: 11 9.974 1.414 0.787 0.838 1.000 0.600 CB 0.933 8 residues pruned to eliminate duplicates Z: 14 6.148 1.513 0.199 0.398 0.846 0.462 N 1.236 13 residues pruned to eliminate duplicates Z: 9 4.937 1.618 0.434 0.272 0.750 0.500 CB 1.298 Z: 9 3.510 1.480 0.388 0.324 0.625 0.375 CB 1.172 Z: 15 6.376 1.558 0.303 0.387 0.857 0.500 CB 1.104 Z: 7 7.252 1.606 0.585 0.687 0.833 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 9 2.621 1.463 0.281 0.500 0.500 0.500 CB 0.989 7 residues pruned to eliminate duplicates Z: 6 2.047 1.461 0.339 0.225 0.800 0.400 CB 0.807 Z: 7 3.628 1.650 0.078 0.473 0.667 0.333 CB 1.284 Z: 17 10.062 1.665 0.659 0.442 0.750 0.438 CB 1.288 17 residues pruned to eliminate duplicates Z: 7 5.098 1.583 0.586 0.654 0.833 0.500 N 0.862 Z: 10 8.570 1.834 0.476 0.369 0.889 0.444 CB 1.365 12 residues pruned to eliminate duplicates Z: 14 13.808 1.666 0.867 0.755 0.846 0.615 CB 1.160 14 residues pruned to eliminate duplicates Z: 8 6.880 1.686 0.051 0.648 1.000 0.714 N 1.277 Z: 8 4.321 1.725 0.591 0.693 0.857 0.571 CB 0.582 Z: 7 5.344 1.529 0.460 0.402 1.000 0.500 N 1.084 Z: 7 3.487 1.470 1.162 0.274 0.667 0.333 CB 0.869 Z: 6 3.534 1.578 0.403 0.823 1.000 1.000 CB 0.539 Z: 17 10.613 1.557 0.860 0.617 0.688 0.375 CB 1.194 18 residues pruned to eliminate duplicates Z: 11 9.467 1.624 0.508 0.589 0.800 0.600 CB 1.402 Z: 6 2.477 1.316 0.574 0.283 0.600 0.400 CB 1.138 Z: 14 12.574 1.616 0.797 0.856 0.923 0.769 CB 0.960 24 residues pruned to eliminate duplicates Z: 14 9.809 1.625 0.379 0.441 0.923 0.308 N 1.398 16 residues pruned to eliminate duplicates Z: 10 9.587 1.579 0.803 0.768 0.889 0.556 CB 0.996 Z: 25 8.586 1.701 0.295 0.228 0.750 0.458 N 1.457 38 residues pruned to eliminate duplicates Z: 9 6.984 1.804 0.506 0.484 0.625 0.375 O 1.478 Z: 9 3.269 1.761 0.063 0.356 0.750 0.375 CB 0.961 Z: 17 6.866 1.597 0.588 0.403 0.750 0.375 CB 1.000 17 residues pruned to eliminate duplicates Z: 6 2.270 1.496 0.345 0.298 0.600 0.400 N 1.054 Z: 8 6.126 1.884 0.464 0.336 0.714 0.571 CB 1.406 8 residues pruned to eliminate duplicates Z: 7 4.132 1.627 0.369 0.415 0.667 0.333 CB 1.242 Z: 10 9.819 1.721 0.702 0.542 0.778 0.444 CB 1.379 17 residues pruned to eliminate duplicates Z: 13 5.151 1.661 0.364 0.279 0.833 0.250 CB 1.010 6 residues pruned to eliminate duplicates Z: 8 3.695 1.653 0.028 0.352 0.714 0.286 O 1.351 8 residues pruned to eliminate duplicates Z: 7 2.188 1.439 0.289 0.483 0.833 0.167 CB 0.588 Z: 9 3.426 1.546 0.287 0.329 0.750 0.250 CB 0.980 9 residues pruned to eliminate duplicates Z: 7 2.926 1.332 1.168 0.320 0.500 0.333 O 1.009 7 1.849 1.560 -0.012 0.238 0.667 0.500 CB 0.996 ? Z: 11 8.848 1.579 0.407 0.685 0.900 0.500 CB 1.180 Z: 7 2.889 1.191 0.469 0.639 0.833 0.500 N 0.710 Z: 7 6.794 1.628 0.557 0.752 0.833 0.667 CB 1.049 7 residues pruned to eliminate duplicates Z: 6 4.277 1.643 0.163 0.424 1.000 0.600 N 1.083 Z: 8 3.990 1.640 0.390 0.413 0.857 0.143 CB 0.846 Z: 13 3.620 1.397 0.608 0.232 0.917 0.333 CB 0.693 Z: 10 3.807 1.407 0.941 0.168 0.556 0.222 O 1.252 Z: 10 5.937 1.508 0.396 0.537 0.778 0.222 CB 1.165 9 residues pruned to eliminate duplicates Z: 10 10.822 1.803 0.848 0.760 0.778 0.667 CB 1.104 10 residues pruned to eliminate duplicates Z: 9 3.229 1.677 0.787 0.555 0.625 0.375 CB 0.578 Z: 14 8.527 1.533 0.657 0.782 0.846 0.615 CB 0.858 12 residues pruned to eliminate duplicates Z: 6 2.882 1.507 -0.025 0.483 0.800 0.600 O 1.116 Z: 15 7.298 1.402 0.971 0.483 0.786 0.429 CB 0.914 15 residues pruned to eliminate duplicates Z: 15 8.743 1.641 0.845 0.355 0.714 0.286 N 1.263 Z: 8 4.832 1.474 0.309 0.632 0.857 0.571 O 0.976 Z: 10 5.389 1.769 0.840 0.253 0.667 0.222 CB 1.100 Z: 8 7.558 1.650 1.009 0.531 1.000 0.571 CB 0.836 Z: 9 19.672 1.871 1.171 0.883 1.000 1.000 CB 1.238 9 residues pruned to eliminate duplicates Z: 11 5.788 1.653 0.561 0.860 0.900 0.800 CB 0.579 Z: 14 5.032 1.558 0.550 0.267 0.615 0.385 CB 1.224 Z: 7 4.665 1.515 0.515 0.404 0.833 0.500 CB 1.101 Z: 9 6.322 1.622 0.793 0.744 0.625 0.500 CB 0.988 6 residues pruned to eliminate duplicates Z: 13 7.335 1.538 0.414 0.628 0.750 0.333 CB 1.151 13 residues pruned to eliminate duplicates Z: 10 6.065 1.574 0.510 0.708 0.889 0.333 O 0.792 15 residues pruned to eliminate duplicates 8 1.840 1.509 0.424 0.243 0.571 0.286 CB 0.762 ? Z: 10 3.460 1.767 0.665 0.117 0.667 0.444 CB 0.953 Z: 10 3.704 1.487 0.455 0.186 0.667 0.333 CB 1.247 492 residues left after pruning, divided into chains as follows: A: 8 B: 15 C: 10 D: 11 E: 11 F: 34 G: 8 H: 12 I: 11 J: 21 K: 7 L: 9 M: 12 N: 11 O: 25 P: 7 Q: 8 R: 6 S: 6 T: 19 U: 25 V: 9 W: 8 X: 9 Y: 17 Z: 15 Z: 14 Z: 10 Z: 21 Z: 9 Z: 19 Z: 6 Z: 12 Z: 12 Z: 29 Z: 9 Z: 8 Z: 9 CC for partial structure against native data = 31.86 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.654, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.758, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.889, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.910, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.924, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.927, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.930, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.930, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.930, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.928, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2365 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 550 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 12.563 2.053 0.507 0.369 0.667 0.467 CB 1.809 B: 14 25.990 2.094 0.744 0.843 0.923 0.692 CB 1.592 C: 8 7.836 1.828 0.386 0.340 1.000 0.429 O 1.392 6 residues pruned to eliminate duplicates D: 14 8.565 1.848 0.589 0.342 0.692 0.462 CB 1.388 E: 16 9.939 1.968 0.476 0.251 0.800 0.533 CB 1.471 8 residues pruned to eliminate duplicates F: 22 32.348 2.038 0.666 0.901 1.000 0.857 O 1.484 14 residues pruned to eliminate duplicates G: 6 6.404 1.697 1.120 0.331 1.000 0.600 N 0.958 H: 10 10.097 1.924 0.623 0.459 0.778 0.444 N 1.445 12 residues pruned to eliminate duplicates I: 8 10.473 1.784 0.784 0.530 1.000 0.714 N 1.207 J: 15 7.996 1.641 0.411 0.411 0.929 0.643 CB 1.091 K: 11 15.176 1.855 0.552 0.802 0.900 0.700 CB 1.422 L: 7 2.427 1.629 0.056 0.508 0.667 0.500 CB 0.857 M: 19 28.067 1.978 0.744 0.814 0.944 0.722 CB 1.544 18 residues pruned to eliminate duplicates N: 7 4.069 1.902 -0.055 0.506 0.833 0.500 CB 1.103 O: 13 24.522 2.119 0.977 0.749 0.833 0.417 CB 1.623 13 residues pruned to eliminate duplicates P: 9 11.018 1.851 0.765 0.459 0.875 0.500 CB 1.420 Q: 7 4.914 1.949 -0.029 0.407 0.833 0.667 CB 1.403 4 residues pruned to eliminate duplicates R: 10 11.604 1.856 0.506 0.451 1.000 0.556 CB 1.454 10 residues pruned to eliminate duplicates S: 6 6.931 2.032 0.308 0.610 0.800 0.800 CB 1.313 5 residues pruned to eliminate duplicates T: 8 5.873 1.731 0.161 0.501 0.857 0.429 CB 1.288 U: 9 6.772 1.753 0.285 0.366 0.875 0.375 CB 1.402 V: 7 4.843 1.753 0.495 0.369 0.667 0.667 O 1.303 5 residues pruned to eliminate duplicates W: 7 8.079 1.818 0.667 0.353 0.833 0.500 N 1.532 X: 24 24.828 1.874 0.878 0.791 0.957 0.696 CB 1.191 Y: 10 11.118 1.870 0.440 0.720 0.889 0.778 CB 1.269 10 residues pruned to eliminate duplicates Z: 9 13.183 1.769 0.708 0.829 1.000 0.750 CB 1.161 Z: 10 15.077 1.876 0.532 0.882 1.000 0.889 CB 1.265 Z: 10 17.862 2.029 0.614 0.626 1.000 0.556 CB 1.615 Z: 8 3.715 1.929 0.413 0.349 0.714 0.429 CB 0.849 Z: 13 18.636 1.706 0.725 0.871 1.000 0.750 O 1.333 Z: 8 13.130 1.887 0.460 0.744 1.000 0.857 O 1.448 Z: 8 6.129 1.849 0.303 0.585 0.857 0.857 CB 1.034 Z: 8 6.746 1.734 0.569 0.361 0.857 0.714 CB 1.270 Z: 11 7.960 1.713 0.487 0.350 0.900 0.400 CB 1.292 8 residues pruned to eliminate duplicates Z: 20 15.844 1.726 0.916 0.747 0.789 0.579 CB 1.116 20 residues pruned to eliminate duplicates Z: 6 5.016 1.702 0.210 0.824 0.800 0.600 CB 1.028 Z: 8 6.127 2.042 0.243 0.595 0.857 0.857 CB 0.972 Z: 7 4.373 1.816 0.298 0.214 0.833 0.167 N 1.273 Z: 12 16.435 2.006 0.928 0.504 0.818 0.818 CB 1.559 12 residues pruned to eliminate duplicates Z: 10 6.486 1.674 0.306 0.531 0.778 0.556 CB 1.234 Z: 7 13.590 1.864 0.542 0.683 1.000 0.833 N 1.632 Z: 7 10.701 1.825 0.751 0.622 1.000 0.500 CB 1.219 Z: 15 8.232 1.760 0.378 0.340 0.786 0.500 CB 1.375 Z: 14 8.671 1.742 0.662 0.376 0.692 0.538 N 1.371 Z: 11 14.915 1.939 1.299 0.790 1.000 0.900 CB 0.820 8 residues pruned to eliminate duplicates Z: 7 6.569 1.855 0.309 0.373 0.833 0.833 O 1.519 7 residues pruned to eliminate duplicates Z: 15 8.937 1.780 0.470 0.416 0.857 0.714 CB 1.162 9 residues pruned to eliminate duplicates Z: 11 9.404 1.985 0.384 0.366 0.900 0.400 CB 1.388 10 residues pruned to eliminate duplicates Z: 6 7.444 1.945 0.662 0.517 0.800 0.400 CB 1.266 Z: 13 9.197 1.978 0.455 0.928 1.000 1.000 CB 0.646 Z: 11 8.732 1.741 0.602 0.475 0.700 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 11 11.185 1.772 0.553 0.724 0.900 0.500 CB 1.166 11 residues pruned to eliminate duplicates Z: 10 4.048 1.872 0.454 0.202 0.556 0.444 CB 1.271 Z: 10 9.021 1.950 0.438 0.357 0.889 0.333 CB 1.407 6 residues pruned to eliminate duplicates Z: 10 8.721 1.931 0.193 0.524 0.778 0.556 O 1.585 10 residues pruned to eliminate duplicates Z: 9 13.354 2.079 0.291 0.868 1.000 0.875 CB 1.286 Z: 6 3.500 1.538 0.001 0.554 0.800 0.800 N 1.206 Z: 24 28.581 2.024 0.471 0.840 0.957 0.739 O 1.561 24 residues pruned to eliminate duplicates Z: 7 7.744 2.071 0.537 0.291 1.000 0.833 CB 1.257 7 residues pruned to eliminate duplicates Z: 14 5.876 1.539 0.461 0.255 0.769 0.462 O 1.249 14 residues pruned to eliminate duplicates Z: 12 3.803 1.769 0.025 0.240 0.727 0.273 CB 1.175 12 residues pruned to eliminate duplicates Z: 15 6.532 1.722 0.378 0.396 0.643 0.429 CB 1.277 15 residues pruned to eliminate duplicates Z: 7 8.845 1.918 0.596 0.856 0.833 0.667 CB 1.044 7 residues pruned to eliminate duplicates Z: 8 9.469 1.820 0.747 0.362 0.857 0.571 O 1.522 Z: 14 5.020 1.534 0.218 0.350 0.692 0.308 N 1.266 Z: 7 3.219 1.415 0.500 0.457 0.667 0.500 CB 0.970 Z: 14 7.329 1.948 0.298 0.508 0.846 0.462 CB 0.943 Z: 11 13.656 2.001 0.530 0.513 1.000 0.300 CB 1.391 11 residues pruned to eliminate duplicates Z: 8 10.318 1.935 0.764 0.508 0.714 0.714 N 1.588 6 residues pruned to eliminate duplicates Z: 11 12.018 1.978 0.315 0.613 0.900 0.500 CB 1.458 10 residues pruned to eliminate duplicates Z: 8 15.687 1.954 1.001 0.821 0.857 0.714 CB 1.339 8 residues pruned to eliminate duplicates Z: 8 3.304 1.559 0.599 0.212 0.571 0.429 CA 1.232 Z: 8 6.760 1.798 0.315 0.618 0.714 0.714 O 1.353 8 residues pruned to eliminate duplicates Z: 6 6.993 1.958 0.306 0.461 0.800 0.400 N 1.592 Z: 6 2.729 1.773 0.220 0.626 0.600 0.400 CB 0.835 Z: 9 2.961 1.529 0.081 0.692 0.750 0.750 CB 0.709 Z: 13 10.050 1.811 0.761 0.516 0.833 0.333 CB 1.075 Z: 7 6.041 1.762 0.654 0.479 0.667 0.500 N 1.297 Z: 6 7.135 1.711 0.218 0.583 1.000 0.800 CB 1.414 Z: 11 11.029 1.752 0.814 0.571 0.800 0.400 CB 1.281 9 residues pruned to eliminate duplicates Z: 7 5.724 1.883 0.668 0.396 0.667 0.333 CB 1.245 7 residues pruned to eliminate duplicates Z: 10 6.448 1.876 0.564 0.343 0.556 0.222 CB 1.563 10 residues pruned to eliminate duplicates Z: 15 12.536 1.795 0.494 0.671 0.857 0.357 CB 1.244 Z: 10 3.896 1.822 -0.094 0.439 0.889 0.556 CB 0.943 Z: 7 5.156 1.599 0.589 0.794 0.667 0.667 CB 0.961 Z: 12 13.969 1.822 0.622 0.754 0.818 0.636 CB 1.389 12 residues pruned to eliminate duplicates Z: 17 16.463 1.734 0.776 0.695 0.875 0.625 CB 1.278 Z: 11 8.764 1.770 0.651 0.445 0.700 0.500 O 1.435 Z: 14 7.691 1.742 0.335 0.502 0.692 0.615 CB 1.322 Z: 7 8.245 1.955 0.857 0.449 0.667 0.333 CB 1.466 7 residues pruned to eliminate duplicates Z: 6 8.449 1.542 0.756 0.659 1.000 0.400 CA 1.204 Z: 9 8.128 1.846 0.684 0.505 0.750 0.625 CB 1.226 Z: 15 12.993 1.636 1.022 0.594 0.786 0.500 O 1.221 14 residues pruned to eliminate duplicates Z: 13 8.969 1.770 0.640 0.337 0.750 0.500 O 1.421 Z: 20 8.152 1.579 0.383 0.330 0.789 0.526 N 1.307 15 residues pruned to eliminate duplicates Z: 7 4.791 1.794 0.053 0.518 0.833 0.333 CB 1.221 Z: 6 2.121 1.619 0.027 0.112 0.800 0.600 CB 1.165 Z: 8 4.327 1.744 0.344 0.340 0.571 0.286 CB 1.454 Z: 16 13.434 1.833 0.650 0.779 0.733 0.533 CB 1.222 21 residues pruned to eliminate duplicates Z: 22 23.143 1.859 0.706 0.831 0.905 0.810 CB 1.322 22 residues pruned to eliminate duplicates Z: 8 2.760 1.805 0.334 0.410 0.571 0.571 CB 0.833 Z: 9 6.581 1.884 0.304 0.519 1.000 0.875 CB 0.930 Z: 7 11.981 1.941 0.378 0.856 1.000 1.000 CB 1.349 Z: 7 2.251 1.341 0.908 0.244 0.500 0.333 O 0.966 Z: 7 12.583 1.923 0.452 0.880 1.000 0.833 CB 1.333 7 residues pruned to eliminate duplicates Z: 7 9.649 1.744 0.392 0.584 1.000 0.667 N 1.497 Z: 13 21.993 1.920 0.681 0.870 1.000 0.833 CB 1.437 13 residues pruned to eliminate duplicates Z: 11 4.879 1.848 0.169 0.279 0.800 0.400 CB 1.146 6 residues pruned to eliminate duplicates Z: 14 4.590 1.773 -0.005 0.512 0.538 0.462 N 1.324 7 residues pruned to eliminate duplicates Z: 12 16.525 1.798 0.542 0.799 0.909 0.636 CB 1.521 12 residues pruned to eliminate duplicates Z: 10 5.528 1.581 0.575 0.427 0.667 0.444 CB 1.198 7 residues pruned to eliminate duplicates Z: 10 12.061 1.798 0.721 0.814 1.000 0.667 CB 0.989 9 residues pruned to eliminate duplicates Z: 17 8.972 1.774 0.402 0.380 0.875 0.438 CB 1.171 15 residues pruned to eliminate duplicates Z: 13 14.600 1.741 0.710 0.860 0.917 0.583 CB 1.135 Z: 8 5.484 1.513 0.669 0.373 0.857 0.571 N 1.097 Z: 12 8.634 1.679 0.457 0.867 0.909 0.636 CB 0.856 12 residues pruned to eliminate duplicates Z: 9 6.132 1.612 0.571 0.386 0.875 0.375 N 1.105 Z: 10 5.972 1.825 0.267 0.821 1.000 0.889 CB 0.652 Z: 8 6.778 1.789 0.205 0.657 1.000 0.571 CB 1.027 Z: 6 3.785 1.633 0.485 0.397 0.800 0.600 CB 0.973 Z: 8 5.192 1.648 0.343 0.509 0.857 0.714 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 14.913 1.949 0.743 0.851 0.875 0.875 CB 1.314 9 residues pruned to eliminate duplicates Z: 8 2.043 1.602 0.509 0.124 0.571 0.286 CB 0.895 Z: 13 9.155 1.775 0.695 0.294 0.833 0.333 CB 1.327 Z: 10 13.084 1.949 0.741 0.755 1.000 0.667 CB 1.024 10 residues pruned to eliminate duplicates Z: 8 3.568 1.880 0.110 0.336 0.714 0.571 CB 1.083 Z: 7 4.171 1.661 0.538 0.436 0.667 0.333 CB 1.069 Z: 9 4.238 1.622 0.359 0.193 0.750 0.250 CB 1.308 Z: 8 5.670 1.631 0.451 0.567 0.714 0.429 N 1.188 Z: 6 3.704 1.648 0.528 0.483 0.600 0.600 CB 1.116 Z: 7 2.714 1.558 -0.202 0.533 0.833 0.667 CB 1.035 Z: 14 6.638 1.473 0.230 0.483 0.923 0.615 CB 1.120 Z: 6 12.469 1.842 0.550 0.789 1.000 1.000 O 1.516 Z: 10 6.109 1.731 0.311 0.417 0.778 0.444 CB 1.258 Z: 9 4.516 1.505 0.282 0.706 0.875 0.625 CB 0.784 Z: 9 9.742 1.693 0.288 0.769 1.000 0.750 O 1.245 9 residues pruned to eliminate duplicates Z: 6 8.355 1.943 0.157 0.820 1.000 0.400 CB 1.259 6 residues pruned to eliminate duplicates Z: 6 2.471 1.725 0.009 0.326 0.600 0.400 CB 1.280 Z: 17 13.085 1.776 0.725 0.601 0.750 0.562 CB 1.293 17 residues pruned to eliminate duplicates Z: 10 4.965 1.776 0.363 0.360 0.556 0.444 CB 1.431 6 1.780 1.475 -0.050 0.389 0.600 0.400 CB 1.066 ? Z: 18 10.835 1.774 0.413 0.515 0.824 0.471 CB 1.254 18 residues pruned to eliminate duplicates 6 1.862 1.473 0.027 0.774 0.600 0.600 CB 0.720 ? Z: 7 3.636 1.575 0.480 0.392 0.667 0.500 CB 1.070 Z: 11 4.471 1.767 0.647 0.513 0.500 0.300 CB 0.959 Z: 14 14.855 1.814 0.868 0.729 0.923 0.769 CB 1.072 Z: 7 8.788 1.662 0.894 0.591 0.833 0.833 N 1.254 Z: 9 4.282 1.785 0.224 0.308 0.750 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 9 5.703 1.517 0.375 0.414 0.875 0.375 CB 1.209 Z: 6 4.607 1.853 -0.051 0.842 1.000 1.000 CB 0.873 Z: 10 15.135 1.760 0.624 0.712 1.000 0.444 CB 1.456 7 residues pruned to eliminate duplicates Z: 6 5.345 1.732 1.009 0.640 0.800 0.200 CB 0.753 Z: 10 3.625 1.615 0.489 0.336 0.556 0.222 N 1.081 14 residues pruned to eliminate duplicates Z: 11 9.957 1.976 0.246 0.447 0.900 0.600 CB 1.500 11 residues pruned to eliminate duplicates Z: 10 7.366 1.679 0.824 0.484 0.667 0.556 N 1.222 10 residues pruned to eliminate duplicates Z: 9 3.144 1.374 0.373 0.403 0.625 0.375 CB 1.045 Z: 8 2.426 1.112 1.155 0.202 0.714 0.143 N 0.763 Z: 6 3.373 1.545 0.345 0.501 0.800 0.600 N 0.906 Z: 15 5.455 1.760 0.558 0.210 0.571 0.286 CB 1.310 15 residues pruned to eliminate duplicates Z: 8 3.817 1.342 0.484 0.372 0.857 0.429 CB 0.970 Z: 10 5.059 1.603 0.332 0.411 0.778 0.333 CB 1.114 Z: 12 4.837 1.530 0.344 0.391 0.727 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 6 2.975 1.638 -0.164 0.299 0.800 0.400 N 1.519 Z: 6 2.480 1.734 0.285 0.431 0.600 0.600 CB 0.891 Z: 9 6.360 1.497 0.355 0.414 1.000 0.500 N 1.213 Z: 8 4.411 1.711 0.439 0.416 0.857 0.571 CB 0.863 Z: 12 10.307 1.877 0.644 0.423 0.818 0.364 CB 1.334 11 residues pruned to eliminate duplicates Z: 6 6.113 1.656 0.351 0.598 0.800 0.800 N 1.391 Z: 25 20.959 1.867 0.628 0.791 0.875 0.625 CB 1.246 25 residues pruned to eliminate duplicates Z: 6 2.012 1.697 -0.350 0.489 0.800 0.400 CB 1.031 Z: 14 18.981 1.759 0.879 0.760 1.000 0.538 CB 1.264 19 residues pruned to eliminate duplicates Z: 7 4.417 1.618 0.333 0.465 0.667 0.500 O 1.300 7 residues pruned to eliminate duplicates Z: 6 8.350 1.784 0.219 0.697 1.000 0.800 CB 1.434 5 residues pruned to eliminate duplicates 6 1.031 1.749 0.019 0.310 0.400 0.400 CB 0.799 ? Z: 12 9.147 1.662 0.923 0.405 0.818 0.545 CB 1.165 Z: 11 3.911 1.761 0.046 0.354 0.700 0.400 CB 1.123 11 residues pruned to eliminate duplicates Z: 7 5.410 1.826 0.939 0.646 1.000 0.667 CB 0.544 Z: 14 4.778 1.620 1.005 0.270 0.538 0.385 CB 0.985 18 residues pruned to eliminate duplicates Z: 24 10.216 1.730 0.246 0.419 0.826 0.261 CB 1.303 24 residues pruned to eliminate duplicates Z: 6 3.051 1.322 0.510 0.347 0.800 0.600 CB 1.008 6 1.964 1.467 0.131 0.766 0.800 0.800 CB 0.523 ? Z: 15 8.561 1.587 0.356 0.578 0.786 0.357 CB 1.255 15 residues pruned to eliminate duplicates Z: 22 28.246 1.912 0.860 0.820 0.905 0.571 CB 1.452 30 residues pruned to eliminate duplicates Z: 10 4.996 1.848 -0.006 0.371 0.778 0.444 CB 1.338 Z: 6 2.779 1.346 0.943 0.298 0.600 0.600 O 0.993 Z: 6 3.229 1.401 0.653 0.411 0.800 0.400 O 0.855 Z: 14 14.389 1.684 0.515 0.885 1.000 0.923 O 1.129 14 residues pruned to eliminate duplicates Z: 6 6.179 1.907 -0.026 0.773 1.000 0.800 CB 1.169 6 residues pruned to eliminate duplicates Z: 11 5.597 1.821 0.368 0.450 0.700 0.600 CB 1.069 11 residues pruned to eliminate duplicates Z: 9 5.350 1.560 0.427 0.417 0.875 0.625 N 1.060 Z: 13 7.402 1.656 0.263 0.341 0.833 0.500 N 1.457 10 residues pruned to eliminate duplicates Z: 17 22.235 1.854 0.925 0.889 0.938 0.500 CB 1.196 24 residues pruned to eliminate duplicates Z: 27 10.203 1.779 0.475 0.254 0.885 0.577 CB 1.143 17 residues pruned to eliminate duplicates Z: 6 4.392 1.536 0.200 0.787 1.000 1.000 CB 0.828 Z: 6 5.414 1.594 0.319 0.636 0.800 0.800 C 1.267 Z: 17 11.039 1.951 0.702 0.772 0.938 0.750 CB 0.697 29 residues pruned to eliminate duplicates Z: 9 5.131 1.432 0.634 0.510 0.750 0.500 N 1.024 Z: 13 10.328 1.887 0.580 0.315 0.833 0.500 O 1.472 14 residues pruned to eliminate duplicates Z: 18 6.491 1.778 0.392 0.471 0.882 0.235 CB 0.742 18 residues pruned to eliminate duplicates Z: 6 5.119 1.752 0.130 0.512 0.800 0.400 N 1.428 Z: 10 4.800 1.267 0.777 0.415 0.778 0.444 N 0.998 10 residues pruned to eliminate duplicates Z: 12 6.233 1.652 0.334 0.391 0.727 0.364 N 1.316 14 residues pruned to eliminate duplicates Z: 7 5.556 1.583 0.143 0.691 0.833 0.833 CB 1.263 Z: 12 6.349 1.750 0.381 0.323 0.727 0.364 N 1.324 12 residues pruned to eliminate duplicates Z: 8 6.542 1.687 0.733 0.622 0.714 0.571 CB 1.055 Z: 8 3.466 1.481 0.201 0.339 0.857 0.571 C 1.024 Z: 6 2.752 1.521 1.166 0.355 0.600 0.600 CB 0.728 Z: 11 3.585 1.487 0.343 0.406 0.700 0.500 CB 0.895 Z: 9 9.844 1.769 0.262 0.642 1.000 0.625 O 1.365 9 residues pruned to eliminate duplicates Z: 6 2.250 1.091 0.587 0.719 0.600 0.400 CB 0.795 Z: 9 5.935 1.459 0.185 0.465 1.000 0.625 N 1.258 Z: 10 8.108 1.658 0.319 0.743 0.889 0.556 CB 1.118 8 residues pruned to eliminate duplicates Z: 11 7.752 1.946 0.119 0.425 0.900 0.500 CB 1.352 11 residues pruned to eliminate duplicates Z: 8 5.522 1.795 0.220 0.559 0.714 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 9 3.983 1.393 0.535 0.433 0.625 0.500 N 1.129 Z: 17 6.194 1.657 0.393 0.220 0.750 0.312 CB 1.243 Z: 9 4.576 1.716 0.389 0.477 0.625 0.500 N 1.112 Z: 13 4.592 1.887 0.261 0.193 0.917 0.333 CB 0.878 3 residues pruned to eliminate duplicates Z: 8 3.171 1.574 0.324 0.288 0.714 0.571 N 1.022 Z: 14 6.667 1.569 0.364 0.334 0.769 0.462 N 1.347 10 residues pruned to eliminate duplicates Z: 6 5.134 1.219 0.708 0.806 1.000 0.600 O 0.844 Z: 6 2.663 1.641 -0.018 0.711 0.600 0.600 CB 1.017 Z: 13 8.992 1.684 0.731 0.371 0.750 0.583 CB 1.364 Z: 6 5.747 1.468 0.242 0.703 1.000 0.600 N 1.172 Z: 23 8.139 1.727 0.299 0.475 0.864 0.273 CB 0.918 21 residues pruned to eliminate duplicates Z: 9 6.345 1.812 -0.016 0.811 1.000 0.875 CB 0.960 9 residues pruned to eliminate duplicates Z: 7 5.576 1.917 0.238 0.339 0.833 0.500 CB 1.372 5 residues pruned to eliminate duplicates Z: 16 5.766 1.690 0.627 0.360 0.600 0.333 CB 1.049 16 residues pruned to eliminate duplicates Z: 18 16.409 1.612 0.606 0.859 0.941 0.765 CB 1.202 Z: 25 10.628 1.622 0.375 0.482 0.833 0.500 CB 1.188 22 residues pruned to eliminate duplicates Z: 15 4.032 1.471 0.266 0.261 0.643 0.143 CB 1.182 Z: 13 6.564 1.691 0.361 0.793 0.833 0.500 CB 0.765 13 residues pruned to eliminate duplicates Z: 7 5.804 1.741 0.336 0.502 0.833 0.833 CB 1.219 5 residues pruned to eliminate duplicates Z: 10 11.384 1.787 0.663 0.730 0.778 0.667 O 1.334 12 residues pruned to eliminate duplicates Z: 6 3.827 1.477 0.471 0.565 0.800 0.600 N 0.925 5 residues pruned to eliminate duplicates Z: 7 5.040 1.671 0.657 0.289 0.667 0.333 O 1.412 Z: 8 10.304 1.752 0.497 0.765 0.857 0.571 N 1.369 7 residues pruned to eliminate duplicates 6 1.174 1.671 -0.043 0.574 0.600 0.400 CB 0.509 ? Z: 6 4.415 1.595 0.393 0.555 0.600 0.400 N 1.403 6 residues pruned to eliminate duplicates Z: 9 7.515 1.612 0.668 0.784 0.875 0.750 O 0.880 7 residues pruned to eliminate duplicates Z: 13 12.073 1.830 0.446 0.697 0.917 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 6 4.549 1.445 0.687 0.684 0.800 0.800 N 0.881 Z: 7 4.160 1.487 0.226 0.413 0.833 0.500 N 1.224 Z: 16 5.451 1.734 0.227 0.405 0.667 0.333 CB 1.097 7 residues pruned to eliminate duplicates Z: 13 7.758 1.775 0.563 0.477 0.833 0.500 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 2.834 1.386 0.358 0.632 0.800 0.600 CB 0.744 Z: 12 5.258 1.820 0.295 0.411 0.727 0.455 CB 1.015 9 residues pruned to eliminate duplicates Z: 9 9.911 1.806 0.921 0.719 0.750 0.375 CB 1.105 Z: 6 3.491 1.473 0.072 0.387 1.000 0.400 CB 1.114 Z: 8 9.678 1.796 0.541 0.468 1.000 0.857 CB 1.365 Z: 14 6.027 1.576 0.616 0.387 0.769 0.385 CB 0.961 Z: 6 3.903 1.634 0.363 0.567 0.600 0.600 O 1.224 6 residues pruned to eliminate duplicates Z: 8 6.315 1.448 0.511 0.530 0.857 0.714 CB 1.236 8 residues pruned to eliminate duplicates 6 1.510 1.361 0.631 0.645 0.400 0.400 N 0.664 ? Z: 14 13.887 1.574 0.661 0.824 1.000 0.538 O 1.113 14 residues pruned to eliminate duplicates Z: 27 13.266 1.720 0.424 0.556 0.808 0.462 CB 1.245 27 residues pruned to eliminate duplicates Z: 8 5.829 1.468 0.368 0.489 0.857 0.286 N 1.294 Z: 14 9.714 1.837 0.263 0.379 0.923 0.385 CB 1.432 21 residues pruned to eliminate duplicates Z: 6 4.055 1.590 0.773 0.297 0.800 0.400 CB 1.009 Using tripeptides from previous cycle as seeds Z: 9 4.191 1.764 0.275 0.464 1.000 0.500 CB 0.684 7 residues pruned to eliminate duplicates Z: 9 5.288 1.755 0.322 0.520 0.750 0.250 CB 1.053 9 residues pruned to eliminate duplicates Z: 12 5.405 1.770 0.166 0.354 0.909 0.273 CB 1.017 12 residues pruned to eliminate duplicates Z: 16 8.201 1.761 0.441 0.433 0.733 0.267 CB 1.220 30 residues pruned to eliminate duplicates Z: 6 6.873 1.740 0.653 0.451 1.000 0.800 O 1.123 6 residues pruned to eliminate duplicates Z: 12 11.093 1.903 0.555 0.424 0.909 0.545 CB 1.346 33 residues pruned to eliminate duplicates Z: 6 4.619 1.548 0.467 0.342 1.000 0.800 N 1.080 6 residues pruned to eliminate duplicates Z: 11 9.086 1.972 0.478 0.417 0.900 0.400 CB 1.194 11 residues pruned to eliminate duplicates Z: 10 10.561 1.936 0.499 0.410 1.000 0.667 CB 1.333 12 residues pruned to eliminate duplicates Z: 6 5.704 1.747 0.294 0.492 1.000 0.800 CB 1.137 6 residues pruned to eliminate duplicates Z: 7 5.153 1.840 0.014 0.422 1.000 0.167 CB 1.222 7 residues pruned to eliminate duplicates Z: 12 14.398 1.970 0.492 0.613 1.000 0.636 CB 1.327 12 residues pruned to eliminate duplicates Z: 12 13.863 1.976 0.766 0.581 0.909 0.545 CB 1.219 12 residues pruned to eliminate duplicates Z: 11 13.422 2.042 0.505 0.579 0.900 0.500 CB 1.422 11 residues pruned to eliminate duplicates Z: 11 13.616 2.047 0.466 0.610 0.900 0.500 CB 1.436 11 residues pruned to eliminate duplicates Z: 12 12.673 1.926 0.709 0.627 0.909 0.636 CB 1.133 12 residues pruned to eliminate duplicates Z: 8 2.635 1.738 0.241 0.271 0.714 0.143 CB 0.838 Z: 9 11.792 1.837 0.648 0.718 0.875 0.500 O 1.292 9 residues pruned to eliminate duplicates Z: 6 4.173 1.802 -0.076 0.479 0.800 0.200 N 1.431 6 residues pruned to eliminate duplicates Z: 15 5.796 1.605 0.429 0.398 0.643 0.286 CB 1.169 15 residues pruned to eliminate duplicates Z: 9 9.449 1.852 0.401 0.637 0.750 0.000 CB 1.509 9 residues pruned to eliminate duplicates Z: 12 10.086 1.720 0.396 0.698 0.818 0.364 CB 1.293 12 residues pruned to eliminate duplicates Z: 16 11.952 1.801 0.623 0.610 0.733 0.467 CB 1.297 21 residues pruned to eliminate duplicates Z: 14 10.685 1.730 0.600 0.819 0.692 0.538 CB 1.173 14 residues pruned to eliminate duplicates Z: 16 11.678 1.687 0.523 0.805 0.733 0.600 CB 1.226 16 residues pruned to eliminate duplicates Z: 8 14.254 1.851 0.721 0.720 0.857 0.571 N 1.618 8 residues pruned to eliminate duplicates Z: 6 2.661 1.752 0.225 0.190 0.800 0.200 N 1.005 6 residues pruned to eliminate duplicates Z: 12 3.608 1.738 0.157 0.213 0.636 0.182 CB 1.193 12 residues pruned to eliminate duplicates Z: 12 3.836 1.661 0.664 0.296 0.455 0.182 N 1.157 12 residues pruned to eliminate duplicates 11 1.719 1.781 0.198 0.129 0.300 0.100 CB 1.349 ? Z: 10 3.686 1.819 0.532 0.203 0.556 0.222 CB 1.129 10 residues pruned to eliminate duplicates Z: 13 5.697 1.622 0.402 0.241 0.833 0.417 CB 1.172 13 residues pruned to eliminate duplicates Z: 30 10.465 1.828 0.528 0.321 0.862 0.379 CB 0.983 49 residues pruned to eliminate duplicates Z: 7 4.084 1.407 1.004 0.347 0.833 0.500 O 0.837 7 residues pruned to eliminate duplicates Z: 10 18.220 2.014 0.812 0.642 1.000 1.000 CB 1.457 27 residues pruned to eliminate duplicates Z: 7 2.318 1.379 0.834 0.177 0.667 0.333 N 0.829 7 residues pruned to eliminate duplicates Z: 17 10.848 1.896 0.468 0.322 0.812 0.562 CB 1.459 17 residues pruned to eliminate duplicates Z: 14 10.945 1.907 0.759 0.257 0.846 0.538 CB 1.412 14 residues pruned to eliminate duplicates Z: 19 9.918 1.907 0.274 0.194 0.833 0.333 O 1.664 26 residues pruned to eliminate duplicates Z: 16 11.840 1.930 0.934 0.199 0.733 0.533 CB 1.599 16 residues pruned to eliminate duplicates Z: 15 6.120 1.871 0.464 0.193 0.714 0.429 CB 1.206 Z: 6 2.632 1.433 0.299 0.247 0.800 0.200 CB 1.059 Z: 7 5.875 1.552 0.528 0.498 0.833 0.667 N 1.216 7 residues pruned to eliminate duplicates Z: 8 9.050 1.818 0.542 0.541 0.857 0.571 N 1.367 8 residues pruned to eliminate duplicates Z: 9 5.837 1.726 0.717 0.180 0.875 0.250 N 1.170 Z: 6 3.417 1.655 0.196 0.448 0.800 0.600 CB 1.017 Z: 6 3.139 1.375 0.178 0.229 1.000 0.200 N 1.189 Z: 8 6.962 1.824 0.364 0.611 0.714 0.429 CB 1.332 8 residues pruned to eliminate duplicates Z: 7 4.706 1.838 0.233 0.435 0.667 0.000 CB 1.359 7 residues pruned to eliminate duplicates Z: 22 14.932 1.817 0.494 0.528 0.810 0.286 CB 1.442 23 residues pruned to eliminate duplicates Z: 10 10.065 1.745 0.501 0.613 0.889 0.222 O 1.294 10 residues pruned to eliminate duplicates Z: 16 14.173 1.896 0.467 0.803 0.800 0.400 CB 1.262 16 residues pruned to eliminate duplicates Z: 16 14.618 2.002 0.481 0.721 0.733 0.533 CB 1.422 16 residues pruned to eliminate duplicates Z: 17 16.570 1.921 0.624 0.717 0.812 0.625 CB 1.344 17 residues pruned to eliminate duplicates Z: 23 15.479 1.828 0.474 0.628 0.864 0.545 CB 1.256 23 residues pruned to eliminate duplicates Z: 23 14.533 1.836 0.469 0.629 0.818 0.500 CB 1.244 23 residues pruned to eliminate duplicates Z: 14 14.261 1.983 0.711 0.766 0.769 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 17 13.057 1.988 0.484 0.674 0.688 0.562 CB 1.370 17 residues pruned to eliminate duplicates Z: 16 7.578 1.844 0.382 0.430 0.667 0.333 CB 1.239 16 residues pruned to eliminate duplicates Z: 15 11.228 1.898 0.509 0.588 0.714 0.571 CB 1.348 15 residues pruned to eliminate duplicates Z: 26 14.373 1.822 0.466 0.506 0.800 0.400 CB 1.337 26 residues pruned to eliminate duplicates Z: 26 15.472 1.829 0.468 0.579 0.800 0.480 CB 1.335 26 residues pruned to eliminate duplicates Z: 22 17.443 1.813 0.537 0.680 0.857 0.524 CB 1.350 22 residues pruned to eliminate duplicates Z: 8 6.326 1.615 0.490 0.522 0.857 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 19 6.951 1.801 0.648 0.552 0.500 0.333 CB 1.049 19 residues pruned to eliminate duplicates Z: 17 15.121 1.845 0.809 0.592 0.812 0.500 CB 1.276 26 residues pruned to eliminate duplicates Z: 7 3.138 1.692 -0.041 0.271 0.833 0.167 CB 1.229 Z: 6 4.545 1.395 0.232 0.453 1.000 0.800 C 1.240 Z: 14 10.834 1.638 0.514 0.826 0.846 0.538 CB 1.080 14 residues pruned to eliminate duplicates Z: 12 7.762 1.759 0.216 0.794 0.818 0.364 CB 1.034 12 residues pruned to eliminate duplicates Z: 17 9.131 1.763 0.222 0.578 0.875 0.562 CB 1.124 17 residues pruned to eliminate duplicates Z: 19 8.636 1.735 0.389 0.547 0.833 0.556 CB 0.967 19 residues pruned to eliminate duplicates Z: 10 7.554 1.705 0.331 0.770 0.889 0.889 CB 0.983 10 residues pruned to eliminate duplicates Z: 10 6.659 1.686 0.463 0.607 0.778 0.556 CB 1.045 10 residues pruned to eliminate duplicates Z: 8 10.471 1.746 0.534 0.828 1.000 0.857 CB 1.112 8 residues pruned to eliminate duplicates Z: 26 10.672 1.704 0.302 0.578 0.840 0.640 CB 1.062 26 residues pruned to eliminate duplicates Z: 9 10.944 1.823 0.540 0.828 0.875 0.750 CB 1.186 9 residues pruned to eliminate duplicates Z: 9 9.705 1.933 0.347 0.567 0.750 0.625 CB 1.647 11 residues pruned to eliminate duplicates Z: 22 23.046 1.915 0.658 0.819 0.952 0.857 CB 1.261 22 residues pruned to eliminate duplicates Z: 16 11.250 1.907 0.713 0.395 0.733 0.267 CB 1.355 16 residues pruned to eliminate duplicates Z: 19 12.323 1.873 0.610 0.498 0.778 0.389 CB 1.241 19 residues pruned to eliminate duplicates Z: 16 18.169 2.005 0.953 0.763 0.933 0.667 CB 1.017 16 residues pruned to eliminate duplicates Z: 21 18.467 1.893 0.736 0.690 0.950 0.350 CB 1.111 21 residues pruned to eliminate duplicates Z: 21 14.295 1.877 0.851 0.619 0.700 0.200 CB 1.175 21 residues pruned to eliminate duplicates Z: 23 24.705 1.974 0.860 0.739 0.955 0.273 CB 1.213 26 residues pruned to eliminate duplicates Z: 25 22.198 1.834 0.910 0.783 0.833 0.458 CB 1.210 23 residues pruned to eliminate duplicates Z: 23 28.188 1.855 0.967 0.834 1.000 0.636 CB 1.234 21 residues pruned to eliminate duplicates Z: 21 20.989 1.932 0.838 0.849 0.800 0.350 CB 1.225 21 residues pruned to eliminate duplicates Z: 21 14.960 1.934 0.725 0.594 0.700 0.250 CB 1.309 21 residues pruned to eliminate duplicates Z: 25 17.824 1.928 0.660 0.492 0.833 0.458 CB 1.375 25 residues pruned to eliminate duplicates Z: 21 17.875 1.953 0.880 0.781 0.800 0.350 CB 1.062 21 residues pruned to eliminate duplicates Z: 20 11.923 1.878 0.542 0.461 0.737 0.105 CB 1.334 20 residues pruned to eliminate duplicates Z: 30 23.328 1.916 0.696 0.649 0.897 0.207 CB 1.293 30 residues pruned to eliminate duplicates Z: 20 13.816 1.955 0.457 0.506 0.789 0.316 CB 1.400 20 residues pruned to eliminate duplicates Z: 7 3.995 1.707 0.608 0.231 0.667 0.000 O 1.220 7 residues pruned to eliminate duplicates Z: 25 15.883 1.976 0.690 0.667 0.625 0.208 CB 1.331 25 residues pruned to eliminate duplicates Z: 15 12.641 1.763 0.798 0.628 0.857 0.500 N 1.103 15 residues pruned to eliminate duplicates Z: 16 9.448 1.906 0.252 0.370 0.933 0.400 N 1.259 14 residues pruned to eliminate duplicates Z: 8 13.393 1.807 0.776 0.851 1.000 1.000 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 10.424 2.033 0.772 0.787 0.800 0.600 CB 1.256 7 residues pruned to eliminate duplicates Z: 10 12.268 1.618 0.630 0.871 1.000 0.556 O 1.131 9 residues pruned to eliminate duplicates Z: 9 9.419 1.817 0.418 0.725 1.000 0.375 CB 1.055 8 residues pruned to eliminate duplicates Z: 18 17.797 1.781 0.937 0.844 0.882 0.588 CB 1.055 21 residues pruned to eliminate duplicates Z: 9 16.693 1.868 1.013 0.730 1.000 0.625 CB 1.276 9 residues pruned to eliminate duplicates Z: 12 9.426 1.816 0.566 0.455 0.818 0.545 CB 1.278 12 residues pruned to eliminate duplicates Z: 13 12.937 1.943 0.718 0.641 0.833 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 16 19.105 1.968 0.663 0.883 0.933 0.667 CB 1.168 16 residues pruned to eliminate duplicates Z: 15 15.456 1.893 0.606 0.680 0.857 0.714 CB 1.343 15 residues pruned to eliminate duplicates Z: 22 14.753 1.879 0.556 0.652 0.762 0.524 CB 1.255 22 residues pruned to eliminate duplicates Z: 20 14.156 1.836 0.567 0.737 0.789 0.263 CB 1.155 20 residues pruned to eliminate duplicates Z: 17 12.568 1.843 0.910 0.805 0.750 0.312 CB 0.912 17 residues pruned to eliminate duplicates Z: 25 15.655 1.779 0.641 0.641 0.833 0.500 CB 1.152 25 residues pruned to eliminate duplicates Z: 12 14.750 1.825 0.662 0.789 1.000 0.636 CB 1.137 11 residues pruned to eliminate duplicates Z: 17 18.249 1.806 0.832 0.865 0.875 0.625 CB 1.154 17 residues pruned to eliminate duplicates Z: 17 23.681 1.839 0.896 0.897 1.000 0.562 CB 1.216 17 residues pruned to eliminate duplicates Z: 18 22.469 1.925 0.845 0.931 0.941 0.941 CB 1.139 18 residues pruned to eliminate duplicates Z: 10 11.114 1.880 0.763 0.679 0.778 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 9 3.827 1.399 0.561 0.460 0.750 0.250 CB 0.861 Z: 12 8.304 1.672 0.664 0.696 0.727 0.364 CB 1.035 21 residues pruned to eliminate duplicates Z: 21 14.069 1.927 0.338 0.460 0.800 0.200 O 1.589 21 residues pruned to eliminate duplicates Z: 19 15.613 1.902 0.685 0.565 0.722 0.333 O 1.494 18 residues pruned to eliminate duplicates Z: 22 23.168 2.061 0.561 0.791 0.857 0.619 O 1.420 22 residues pruned to eliminate duplicates Z: 20 15.181 1.971 0.377 0.535 0.789 0.263 CB 1.571 17 residues pruned to eliminate duplicates Z: 19 30.594 2.080 0.742 0.848 0.944 0.667 O 1.562 24 residues pruned to eliminate duplicates Z: 11 14.255 1.762 0.589 0.833 1.000 0.900 O 1.208 12 residues pruned to eliminate duplicates Z: 14 23.778 2.099 0.652 0.837 0.923 0.692 O 1.542 13 residues pruned to eliminate duplicates Z: 23 25.225 1.982 0.507 0.887 1.000 0.864 O 1.298 23 residues pruned to eliminate duplicates Z: 14 16.215 1.893 0.679 0.550 0.923 0.538 CB 1.459 14 residues pruned to eliminate duplicates Z: 19 25.488 2.080 0.570 0.700 0.889 0.611 CB 1.724 19 residues pruned to eliminate duplicates Z: 18 26.434 2.052 0.646 0.695 0.941 0.294 CB 1.688 18 residues pruned to eliminate duplicates Z: 16 21.326 2.139 0.664 0.774 0.733 0.333 CB 1.655 16 residues pruned to eliminate duplicates Z: 20 22.976 2.097 0.705 0.677 0.737 0.421 CB 1.699 20 residues pruned to eliminate duplicates Z: 21 34.310 2.092 0.715 0.778 1.000 0.550 CB 1.674 24 residues pruned to eliminate duplicates Z: 22 36.842 2.055 0.720 0.831 1.000 0.762 CB 1.709 21 residues pruned to eliminate duplicates Z: 21 27.347 1.947 0.784 0.801 0.850 0.550 CB 1.591 21 residues pruned to eliminate duplicates Z: 19 25.790 2.048 0.841 0.834 0.778 0.556 CB 1.554 19 residues pruned to eliminate duplicates Z: 22 34.452 2.080 0.693 0.790 0.952 0.667 O 1.738 21 residues pruned to eliminate duplicates Z: 12 13.724 2.015 0.715 0.673 0.636 0.455 O 1.605 12 residues pruned to eliminate duplicates Z: 23 21.900 1.962 0.801 0.652 0.727 0.455 CB 1.577 23 residues pruned to eliminate duplicates Z: 11 11.981 1.919 0.753 0.696 0.700 0.500 N 1.345 11 residues pruned to eliminate duplicates Z: 11 10.053 1.879 0.532 0.634 0.700 0.300 N 1.391 11 residues pruned to eliminate duplicates Z: 19 17.289 1.873 0.793 0.721 0.667 0.167 N 1.491 19 residues pruned to eliminate duplicates Z: 12 3.086 1.347 0.285 0.391 0.727 0.273 CB 0.830 Z: 7 4.131 1.363 0.498 0.476 1.000 0.500 CB 0.847 13 residues pruned to eliminate duplicates Z: 6 2.718 1.454 0.333 0.386 0.600 0.000 CB 1.180 6 residues pruned to eliminate duplicates Z: 11 3.171 1.447 0.082 0.305 0.700 0.300 CB 1.137 Z: 8 5.960 1.758 0.279 0.735 0.857 0.857 CB 0.945 17 residues pruned to eliminate duplicates Z: 9 5.677 1.571 0.361 0.627 0.750 0.500 CB 1.111 8 residues pruned to eliminate duplicates Z: 8 5.026 1.710 0.542 0.569 0.571 0.429 CB 1.179 7 residues pruned to eliminate duplicates Z: 9 4.274 1.661 0.428 0.554 0.500 0.250 CB 1.209 9 residues pruned to eliminate duplicates Z: 11 6.467 1.643 0.685 0.379 0.700 0.200 CB 1.200 17 residues pruned to eliminate duplicates Z: 26 9.009 1.624 0.444 0.397 0.760 0.400 N 1.128 Z: 14 8.032 1.662 0.618 0.574 0.692 0.231 CB 1.114 22 residues pruned to eliminate duplicates Z: 13 9.605 1.686 0.839 0.698 0.833 0.333 CB 0.896 13 residues pruned to eliminate duplicates Z: 8 6.201 1.701 0.752 0.321 0.714 0.143 CB 1.341 8 residues pruned to eliminate duplicates Z: 19 9.530 1.678 0.442 0.426 0.833 0.444 N 1.202 30 residues pruned to eliminate duplicates Z: 9 12.160 1.628 0.775 0.714 0.875 0.625 CB 1.401 9 residues pruned to eliminate duplicates Z: 10 4.508 1.550 0.381 0.447 0.667 0.333 N 1.112 Z: 11 7.046 1.532 0.541 0.675 0.700 0.600 N 1.147 21 residues pruned to eliminate duplicates Z: 10 9.816 1.772 0.447 0.577 0.778 0.556 N 1.524 10 residues pruned to eliminate duplicates Z: 12 10.724 1.707 0.530 0.395 1.000 0.636 N 1.383 10 residues pruned to eliminate duplicates Z: 9 10.937 1.738 0.489 0.760 0.875 0.500 CB 1.355 10 residues pruned to eliminate duplicates Z: 10 13.634 1.709 0.904 0.746 0.778 0.556 CB 1.442 10 residues pruned to eliminate duplicates Z: 20 10.839 1.544 0.604 0.810 0.737 0.579 CB 1.040 10 residues pruned to eliminate duplicates Z: 8 5.641 1.560 0.820 0.734 0.857 0.571 CB 0.710 8 residues pruned to eliminate duplicates Z: 12 6.539 1.583 0.398 0.584 0.818 0.545 CB 1.005 12 residues pruned to eliminate duplicates Z: 15 9.920 1.793 0.387 0.603 0.857 0.643 CB 1.127 15 residues pruned to eliminate duplicates Z: 11 7.825 1.793 0.878 0.509 0.700 0.500 CB 1.041 11 residues pruned to eliminate duplicates Z: 14 11.694 1.749 0.730 0.604 0.846 0.462 CB 1.147 14 residues pruned to eliminate duplicates Z: 18 11.275 1.866 0.546 0.471 0.824 0.353 CB 1.186 Z: 11 13.560 1.811 0.863 0.843 0.900 0.700 CB 1.051 30 residues pruned to eliminate duplicates Z: 6 11.843 1.652 0.792 0.787 1.000 0.600 O 1.390 6 residues pruned to eliminate duplicates Z: 8 6.666 1.937 -0.121 0.634 0.857 0.571 CB 1.521 8 residues pruned to eliminate duplicates Z: 15 7.260 1.831 0.100 0.503 0.714 0.357 CB 1.345 13 residues pruned to eliminate duplicates Z: 7 3.677 1.706 0.286 0.424 0.667 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 14 6.801 1.828 -0.091 0.414 0.923 0.385 CB 1.346 17 residues pruned to eliminate duplicates Z: 7 5.067 1.677 0.638 0.306 0.833 0.167 O 1.121 7 residues pruned to eliminate duplicates Z: 15 7.579 1.795 0.130 0.421 0.929 0.357 CB 1.168 17 residues pruned to eliminate duplicates Z: 6 5.349 1.508 0.697 0.380 0.800 0.400 O 1.328 Z: 10 5.599 1.722 0.183 0.810 0.889 0.556 O 0.787 10 residues pruned to eliminate duplicates Z: 6 4.628 1.874 0.553 0.492 0.600 0.200 CB 1.195 Z: 10 12.730 1.808 0.594 0.851 0.889 0.222 O 1.225 13 residues pruned to eliminate duplicates Z: 10 5.831 1.669 0.447 0.635 0.667 0.000 CB 1.064 10 residues pruned to eliminate duplicates Z: 9 8.703 1.801 0.494 0.710 0.875 0.000 CB 1.081 9 residues pruned to eliminate duplicates Z: 6 2.903 1.433 0.871 0.452 0.600 0.400 CB 0.848 Z: 10 6.347 1.783 0.346 0.753 0.556 0.333 CB 1.266 10 residues pruned to eliminate duplicates Z: 9 9.885 1.757 0.648 0.513 0.875 0.625 CB 1.362 Z: 8 5.927 1.354 0.647 0.463 1.000 0.571 O 1.043 8 residues pruned to eliminate duplicates Z: 10 10.880 1.845 0.612 0.604 0.778 0.667 CB 1.421 29 residues pruned to eliminate duplicates Z: 6 6.826 1.486 0.809 0.416 1.000 0.600 N 1.240 6 residues pruned to eliminate duplicates Z: 11 11.356 1.834 0.519 0.514 0.900 0.500 CB 1.413 11 residues pruned to eliminate duplicates Z: 9 8.607 1.970 0.352 0.444 0.750 0.375 CB 1.613 9 residues pruned to eliminate duplicates Z: 15 9.447 1.811 0.506 0.373 0.786 0.286 CB 1.349 15 residues pruned to eliminate duplicates Z: 15 5.068 1.803 0.440 0.162 0.571 0.357 CB 1.380 15 residues pruned to eliminate duplicates Z: 16 15.105 2.020 0.735 0.321 0.800 0.600 O 1.694 16 residues pruned to eliminate duplicates Z: 17 10.965 1.917 0.544 0.294 0.812 0.438 CB 1.436 17 residues pruned to eliminate duplicates Z: 9 6.574 2.053 0.196 0.154 0.875 0.375 N 1.653 9 residues pruned to eliminate duplicates Z: 10 5.703 1.977 -0.004 0.197 0.889 0.333 CB 1.557 10 residues pruned to eliminate duplicates Z: 17 8.971 1.970 0.345 0.179 0.750 0.375 CB 1.662 17 residues pruned to eliminate duplicates Z: 6 5.657 2.116 0.141 0.263 0.800 0.600 N 1.716 6 residues pruned to eliminate duplicates Z: 9 4.204 1.992 -0.096 0.083 0.875 0.125 N 1.617 Z: 8 4.528 1.637 0.600 0.430 0.857 0.143 CB 0.820 8 residues pruned to eliminate duplicates Z: 7 3.732 1.515 0.463 0.328 1.000 0.500 CB 0.830 Z: 12 16.440 1.849 0.424 0.851 1.000 0.909 O 1.394 12 residues pruned to eliminate duplicates Z: 12 8.123 1.995 0.248 0.483 0.636 0.364 N 1.573 9 residues pruned to eliminate duplicates Z: 10 9.999 1.864 0.328 0.871 0.778 0.556 O 1.263 10 residues pruned to eliminate duplicates Z: 9 4.753 1.812 0.262 0.611 0.500 0.375 CB 1.323 9 residues pruned to eliminate duplicates Z: 12 8.561 2.006 0.446 0.338 0.727 0.273 CB 1.461 9 residues pruned to eliminate duplicates Z: 8 12.258 1.893 0.702 0.810 0.714 0.714 N 1.537 14 residues pruned to eliminate duplicates Z: 6 9.044 1.794 0.885 0.648 0.800 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 12 5.161 1.871 0.365 0.225 0.636 0.091 CB 1.320 12 residues pruned to eliminate duplicates Z: 17 7.898 2.005 0.336 0.358 0.625 0.375 CB 1.374 17 residues pruned to eliminate duplicates Z: 16 10.444 1.937 0.212 0.336 0.933 0.533 CB 1.472 9 residues pruned to eliminate duplicates Z: 6 4.407 1.898 0.400 0.365 0.600 0.600 N 1.429 Z: 7 4.477 1.557 0.719 0.356 0.833 0.167 CB 0.957 Z: 7 4.002 1.507 0.510 0.391 1.000 0.500 O 0.806 4 residues pruned to eliminate duplicates Z: 6 3.321 1.280 0.622 0.455 1.000 0.800 CB 0.749 6 residues pruned to eliminate duplicates Z: 14 8.804 1.744 0.356 0.517 0.769 0.077 CB 1.319 14 residues pruned to eliminate duplicates Z: 6 2.275 1.548 0.509 0.226 0.800 0.000 CB 0.750 Z: 10 5.561 1.499 0.534 0.734 0.778 0.333 CB 0.840 6 residues pruned to eliminate duplicates Z: 10 8.041 1.734 0.531 0.644 0.778 0.667 CB 1.135 10 residues pruned to eliminate duplicates Z: 7 6.355 1.758 0.438 0.688 0.833 0.333 O 1.037 7 residues pruned to eliminate duplicates Z: 6 6.414 1.723 0.624 0.450 0.800 0.400 CB 1.349 6 residues pruned to eliminate duplicates Z: 8 6.220 1.704 0.428 0.505 0.857 0.714 CB 1.123 7 residues pruned to eliminate duplicates Z: 6 5.579 1.662 0.657 0.692 0.800 0.200 CB 0.950 6 residues pruned to eliminate duplicates Z: 14 8.797 1.775 0.363 0.367 0.846 0.538 O 1.375 30 residues pruned to eliminate duplicates Z: 7 7.155 1.817 0.361 0.594 0.833 0.500 CB 1.296 Z: 11 17.900 1.941 0.761 0.861 0.900 0.800 CB 1.351 10 residues pruned to eliminate duplicates Z: 11 17.065 1.871 0.858 0.819 1.000 0.800 CB 1.177 11 residues pruned to eliminate duplicates Z: 11 7.738 1.749 0.628 0.660 0.700 0.600 CB 1.058 11 residues pruned to eliminate duplicates Z: 22 18.796 1.873 0.698 0.595 0.857 0.619 CB 1.374 25 residues pruned to eliminate duplicates Z: 11 13.951 1.928 0.784 0.668 0.800 0.700 CB 1.373 11 residues pruned to eliminate duplicates Z: 11 17.383 1.898 0.720 0.782 1.000 0.700 CB 1.313 11 residues pruned to eliminate duplicates Z: 10 16.600 1.832 0.913 0.818 1.000 0.889 CB 1.198 10 residues pruned to eliminate duplicates Z: 11 18.719 1.797 1.028 0.781 1.000 0.800 CB 1.268 10 residues pruned to eliminate duplicates Z: 11 17.581 1.797 0.868 0.856 1.000 0.800 CB 1.222 11 residues pruned to eliminate duplicates Z: 10 12.891 1.819 0.659 0.755 0.889 0.667 CB 1.276 10 residues pruned to eliminate duplicates Z: 9 11.946 1.816 0.773 0.639 0.875 0.375 N 1.316 9 residues pruned to eliminate duplicates Z: 18 13.508 1.713 0.654 0.571 0.882 0.529 CB 1.223 16 residues pruned to eliminate duplicates Z: 16 16.509 1.822 0.872 0.752 0.933 0.467 CB 1.070 24 residues pruned to eliminate duplicates Z: 13 19.457 1.899 1.011 0.876 1.000 0.833 CB 1.069 13 residues pruned to eliminate duplicates Z: 13 15.564 1.819 0.882 0.668 0.833 0.417 CB 1.348 13 residues pruned to eliminate duplicates Z: 19 11.347 1.797 0.537 0.626 0.667 0.333 CB 1.291 19 residues pruned to eliminate duplicates Z: 14 10.951 1.906 0.751 0.635 0.692 0.231 CB 1.158 14 residues pruned to eliminate duplicates Z: 10 11.544 1.925 0.654 0.554 0.778 0.444 O 1.474 10 residues pruned to eliminate duplicates Z: 27 15.243 1.734 0.683 0.634 0.769 0.269 CB 1.174 24 residues pruned to eliminate duplicates Z: 20 15.977 1.862 0.729 0.786 0.789 0.474 CB 1.122 20 residues pruned to eliminate duplicates Z: 20 10.355 1.806 0.382 0.483 0.789 0.263 CB 1.227 20 residues pruned to eliminate duplicates Z: 12 17.262 1.988 1.071 0.868 0.818 0.727 CB 1.130 12 residues pruned to eliminate duplicates Z: 18 18.111 1.913 0.810 0.757 0.941 0.471 CB 1.072 21 residues pruned to eliminate duplicates Z: 19 15.567 1.856 0.770 0.830 0.778 0.500 CB 1.081 19 residues pruned to eliminate duplicates Z: 28 17.718 1.721 0.789 0.671 0.852 0.333 CB 1.110 41 residues pruned to eliminate duplicates Z: 21 19.584 1.822 0.901 0.851 0.900 0.400 CB 1.039 21 residues pruned to eliminate duplicates Z: 13 6.220 1.564 0.381 0.614 0.833 0.500 CB 0.895 13 residues pruned to eliminate duplicates Z: 25 10.578 1.621 0.583 0.416 0.792 0.333 CB 1.160 25 residues pruned to eliminate duplicates Z: 11 6.476 1.556 0.653 0.823 0.700 0.300 CB 0.860 11 residues pruned to eliminate duplicates Z: 9 5.349 1.556 0.382 0.568 0.750 0.375 CB 1.098 Z: 17 13.355 1.618 0.762 0.814 0.875 0.438 CB 1.018 25 residues pruned to eliminate duplicates Z: 14 12.159 1.532 0.815 0.765 0.923 0.538 CB 1.039 14 residues pruned to eliminate duplicates Z: 13 7.269 1.658 0.522 0.608 0.750 0.583 CB 1.001 13 residues pruned to eliminate duplicates Z: 11 6.888 1.643 0.841 0.665 0.700 0.400 CB 0.883 11 residues pruned to eliminate duplicates Z: 14 8.794 1.620 0.739 0.623 0.769 0.538 CB 1.002 14 residues pruned to eliminate duplicates Z: 18 12.695 1.631 0.661 0.782 0.941 0.529 CB 0.942 16 residues pruned to eliminate duplicates Z: 19 15.278 1.607 0.676 0.817 0.944 0.611 CB 1.075 19 residues pruned to eliminate duplicates Z: 11 9.201 1.605 0.954 0.669 0.700 0.600 CB 1.133 11 residues pruned to eliminate duplicates Z: 7 9.825 1.833 0.584 0.798 0.833 0.667 O 1.277 7 residues pruned to eliminate duplicates Z: 10 8.600 1.909 0.411 0.493 0.778 0.556 CB 1.379 10 residues pruned to eliminate duplicates Z: 17 9.226 1.820 0.383 0.399 0.812 0.375 CB 1.255 17 residues pruned to eliminate duplicates Z: 6 8.524 1.965 0.817 0.524 0.800 0.600 CB 1.304 6 residues pruned to eliminate duplicates Z: 10 11.020 1.860 0.868 0.461 0.778 0.556 CB 1.415 10 residues pruned to eliminate duplicates 6 1.550 1.654 0.141 0.198 0.400 0.000 O 1.316 ? Z: 8 2.987 1.513 0.160 0.592 0.714 0.429 CB 0.825 Z: 7 2.739 1.492 -0.103 0.580 0.833 0.500 CB 0.927 Z: 10 6.238 1.546 0.279 0.812 1.000 0.889 O 0.801 34 residues pruned to eliminate duplicates Z: 7 4.961 1.589 0.190 0.696 0.833 0.500 O 1.074 7 residues pruned to eliminate duplicates Z: 10 16.673 1.987 0.542 0.906 1.000 1.000 CB 1.290 10 residues pruned to eliminate duplicates Z: 10 16.488 1.986 0.656 0.881 1.000 0.889 CB 1.210 10 residues pruned to eliminate duplicates Z: 10 10.959 1.910 0.620 0.783 0.778 0.667 CB 1.184 10 residues pruned to eliminate duplicates Z: 13 9.690 1.940 0.491 0.605 1.000 0.667 CB 0.875 13 residues pruned to eliminate duplicates Z: 19 13.528 1.933 0.557 0.670 0.944 0.778 CB 0.959 27 residues pruned to eliminate duplicates Z: 9 13.987 2.056 0.634 0.866 1.000 1.000 CB 1.078 9 residues pruned to eliminate duplicates Z: 17 12.758 1.922 0.426 0.612 0.938 0.812 CB 1.117 17 residues pruned to eliminate duplicates 473 residues left after pruning, divided into chains as follows: A: 7 B: 15 C: 6 D: 6 E: 6 F: 8 G: 10 H: 6 I: 12 J: 12 K: 13 L: 45 M: 9 N: 28 O: 29 P: 10 Q: 20 R: 23 S: 12 T: 14 U: 16 V: 14 W: 18 X: 20 Y: 17 Z: 23 Z: 33 Z: 17 Z: 10 Z: 14 CC for partial structure against native data = 35.05 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.767, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.895, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.909, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.919, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.919, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.919, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.917, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.915, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.912, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2352 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 530 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 7.012 1.686 0.292 0.382 0.733 0.533 CB 1.285 B: 7 8.314 2.085 0.348 0.415 0.833 0.667 CB 1.584 8 residues pruned to eliminate duplicates C: 17 9.448 1.745 0.769 0.259 0.750 0.500 CB 1.343 D: 12 10.614 1.959 0.485 0.416 0.909 0.455 CB 1.321 E: 9 14.358 1.908 0.871 0.642 1.000 0.875 CB 1.245 F: 22 26.988 1.938 0.734 0.845 1.000 0.619 CB 1.302 G: 7 15.189 2.087 0.479 0.631 1.000 0.833 N 1.776 H: 18 14.611 1.969 0.660 0.821 0.882 0.588 CB 0.930 18 residues pruned to eliminate duplicates I: 18 14.882 1.908 0.410 0.487 0.882 0.529 CB 1.540 J: 12 21.317 2.080 0.711 0.794 0.909 0.545 CB 1.536 K: 9 5.432 1.846 0.577 0.191 0.750 0.375 N 1.274 L: 24 28.652 1.860 0.749 0.870 0.957 0.565 CB 1.402 22 residues pruned to eliminate duplicates M: 17 8.206 1.965 0.540 0.223 0.688 0.438 CB 1.365 27 residues pruned to eliminate duplicates N: 6 11.440 2.064 0.317 0.620 1.000 0.600 CB 1.681 15 residues pruned to eliminate duplicates O: 20 28.946 2.080 0.822 0.804 1.000 0.579 CB 1.343 12 residues pruned to eliminate duplicates P: 16 34.165 2.188 0.612 0.897 1.000 0.867 O 1.790 18 residues pruned to eliminate duplicates Q: 6 6.251 1.596 0.691 0.413 0.800 0.400 O 1.418 R: 12 7.093 1.923 0.602 0.359 0.545 0.273 O 1.481 S: 9 9.863 1.962 0.467 0.511 0.875 0.500 CB 1.369 8 residues pruned to eliminate duplicates T: 12 6.329 2.006 0.042 0.363 0.636 0.455 CB 1.663 12 residues pruned to eliminate duplicates U: 6 8.606 1.929 0.152 0.836 1.000 0.800 CB 1.297 6 residues pruned to eliminate duplicates V: 12 5.881 1.987 0.345 0.253 0.727 0.545 CB 1.211 W: 6 3.682 1.723 -0.041 0.570 0.800 0.400 N 1.164 X: 6 5.039 1.648 0.583 0.456 0.800 0.800 CB 1.129 Y: 14 8.253 1.660 0.819 0.288 0.769 0.154 N 1.250 Z: 8 7.403 1.777 0.789 0.494 0.857 0.571 CB 1.033 14 residues pruned to eliminate duplicates Z: 14 7.799 1.831 0.248 0.378 0.769 0.462 CB 1.402 Z: 23 18.869 1.939 0.544 0.737 0.818 0.455 CB 1.328 23 residues pruned to eliminate duplicates Z: 13 13.163 1.717 0.677 0.835 0.833 0.417 CB 1.186 Z: 14 7.032 1.878 0.263 0.366 0.769 0.462 CB 1.235 Z: 7 3.795 1.469 0.330 0.314 0.833 0.500 O 1.168 Z: 20 8.144 1.730 0.400 0.419 0.737 0.474 CB 1.140 14 residues pruned to eliminate duplicates Z: 6 8.925 1.930 0.289 0.766 1.000 0.800 CB 1.267 Z: 10 6.617 1.823 0.354 0.458 0.667 0.667 CB 1.400 Z: 11 4.885 1.624 0.570 0.344 0.800 0.400 CB 0.898 Z: 25 30.939 1.927 0.779 0.809 0.917 0.583 O 1.536 22 residues pruned to eliminate duplicates Z: 6 4.645 1.507 0.289 0.823 0.800 0.400 O 1.010 Z: 22 25.232 2.010 0.673 0.752 0.952 0.476 CB 1.373 24 residues pruned to eliminate duplicates Z: 7 5.158 1.848 0.064 0.646 0.667 0.333 N 1.402 Z: 7 7.191 1.823 0.150 0.587 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 3.359 1.635 0.002 0.496 0.800 0.800 CB 1.150 Z: 9 2.431 1.376 0.716 0.186 0.625 0.375 CB 0.849 Z: 8 4.265 1.393 0.554 0.394 0.714 0.429 O 1.166 Z: 20 21.521 1.905 0.581 0.872 1.000 0.842 CB 1.195 Z: 7 4.357 1.652 0.244 0.547 0.667 0.667 CB 1.240 Z: 6 8.431 2.021 0.841 0.418 0.800 0.400 O 1.380 6 residues pruned to eliminate duplicates Z: 12 11.851 1.793 0.430 0.809 0.818 0.636 CB 1.301 10 residues pruned to eliminate duplicates Z: 16 8.682 1.590 0.368 0.833 0.933 0.733 CB 0.829 Z: 6 3.343 1.620 -0.043 0.425 1.000 0.600 CB 1.044 Z: 21 20.047 2.017 0.476 0.752 0.850 0.500 CB 1.415 21 residues pruned to eliminate duplicates Z: 10 9.573 1.842 0.847 0.560 0.889 0.778 CB 0.995 Z: 12 11.090 1.702 0.393 0.798 0.909 0.727 CB 1.195 5 residues pruned to eliminate duplicates Z: 7 3.218 1.552 0.691 0.394 0.667 0.333 CB 0.840 Z: 7 8.690 1.870 0.527 0.443 0.833 0.333 N 1.582 Z: 8 2.730 1.707 0.172 0.215 0.571 0.286 O 1.262 8 residues pruned to eliminate duplicates Z: 8 15.304 1.928 0.467 0.843 1.000 0.714 CB 1.523 6 0.826 1.324 0.308 0.296 0.400 0.400 CB 0.670 ? Z: 8 3.616 2.047 0.527 0.810 0.857 0.857 CB 0.389 Z: 10 14.432 1.894 0.668 0.831 1.000 0.778 CB 1.144 14 residues pruned to eliminate duplicates Z: 9 7.582 1.883 0.366 0.513 0.750 0.750 CB 1.372 9 residues pruned to eliminate duplicates Z: 21 10.658 1.823 0.655 0.254 0.700 0.300 CB 1.496 27 residues pruned to eliminate duplicates Z: 7 6.486 1.773 0.230 0.648 0.833 0.833 CB 1.269 Z: 8 9.631 1.823 0.525 0.554 0.857 0.714 CB 1.450 8 residues pruned to eliminate duplicates Z: 12 10.906 1.973 0.499 0.447 0.818 0.636 CB 1.435 13 residues pruned to eliminate duplicates Z: 8 10.382 1.924 0.533 0.529 0.857 0.429 CB 1.509 Z: 12 7.037 1.691 0.150 0.661 0.727 0.545 CB 1.293 Z: 7 4.900 1.613 0.364 0.462 0.833 0.333 CB 1.134 Z: 7 9.469 2.023 0.263 0.847 1.000 1.000 CB 1.123 Z: 19 18.490 1.987 0.837 0.775 0.778 0.333 CB 1.204 18 residues pruned to eliminate duplicates Z: 10 5.279 1.688 0.557 0.493 0.889 0.778 CB 0.759 Z: 7 4.973 1.838 0.431 0.296 0.667 0.333 N 1.454 Z: 12 11.582 1.913 0.317 0.631 1.000 0.727 CB 1.226 12 residues pruned to eliminate duplicates Z: 7 2.098 1.560 0.401 0.250 0.500 0.500 CB 1.045 Z: 7 4.784 1.876 -0.006 0.343 0.833 0.500 O 1.492 Z: 10 5.275 1.679 0.503 0.439 0.889 0.444 CB 0.834 7 1.902 1.266 -0.018 0.602 0.833 0.667 CB 0.680 ? Z: 15 9.428 1.844 0.386 0.544 0.857 0.643 CB 1.102 14 residues pruned to eliminate duplicates Z: 26 26.838 1.940 0.664 0.795 0.920 0.720 CB 1.396 23 residues pruned to eliminate duplicates Z: 10 5.373 2.022 0.255 0.205 0.667 0.333 CB 1.501 10 residues pruned to eliminate duplicates Z: 6 6.305 1.630 0.069 0.739 1.000 0.800 CB 1.306 Z: 17 7.117 1.638 0.297 0.337 0.750 0.500 CB 1.334 Z: 9 7.294 1.710 0.335 0.554 0.875 0.375 N 1.224 Z: 11 7.304 1.892 0.508 0.582 0.900 0.600 CB 0.831 11 residues pruned to eliminate duplicates Z: 11 14.944 1.818 0.598 0.899 1.000 1.000 O 1.163 Z: 19 13.433 1.618 0.556 0.498 0.889 0.556 CB 1.418 13 residues pruned to eliminate duplicates Z: 8 5.243 1.712 -0.028 0.451 0.857 0.571 CB 1.460 11 residues pruned to eliminate duplicates Z: 6 4.104 1.787 0.051 0.521 0.800 0.600 CB 1.196 Z: 8 5.352 1.728 0.310 0.525 0.714 0.571 CB 1.221 8 residues pruned to eliminate duplicates Z: 9 11.224 1.856 0.549 0.344 1.000 0.625 N 1.635 Z: 10 8.410 1.991 0.312 0.355 0.889 0.556 CB 1.413 10 residues pruned to eliminate duplicates Z: 6 2.400 1.550 0.256 0.323 0.600 0.600 CB 1.117 Z: 16 32.289 2.111 0.816 0.842 1.000 0.667 CB 1.621 16 residues pruned to eliminate duplicates Z: 11 7.286 1.818 0.847 0.546 0.800 0.700 CB 0.820 Z: 6 4.674 1.802 0.036 0.416 0.800 0.400 N 1.528 Z: 6 3.666 1.868 0.515 0.290 0.600 0.200 CB 1.222 Z: 11 19.268 1.909 0.781 0.910 1.000 0.900 CB 1.271 10 residues pruned to eliminate duplicates Z: 8 5.134 1.789 0.154 0.478 0.857 0.429 CB 1.122 7 residues pruned to eliminate duplicates Z: 6 4.046 1.598 0.452 0.412 0.800 0.800 CB 1.068 5 residues pruned to eliminate duplicates Z: 15 14.936 1.727 0.488 0.816 0.929 0.571 CB 1.272 15 residues pruned to eliminate duplicates Z: 10 6.057 1.759 0.487 0.574 0.556 0.333 N 1.293 10 residues pruned to eliminate duplicates Z: 6 3.534 1.622 0.529 0.484 0.600 0.600 C 1.079 Z: 17 19.416 2.063 0.494 0.769 0.875 0.625 CB 1.419 17 residues pruned to eliminate duplicates Z: 16 9.348 1.815 0.411 0.446 0.867 0.600 CB 1.150 Z: 13 9.755 1.761 0.239 0.433 0.917 0.417 N 1.510 Z: 7 6.374 1.593 0.537 0.284 1.000 0.500 N 1.356 Z: 13 17.529 1.844 0.739 0.837 0.917 0.750 CB 1.287 11 residues pruned to eliminate duplicates Z: 8 4.257 1.551 1.178 0.546 0.857 0.286 CB 0.531 Z: 11 12.325 1.867 0.453 0.805 0.800 0.800 CB 1.376 Z: 10 7.973 1.970 0.627 0.776 0.889 0.889 CB 0.731 7 residues pruned to eliminate duplicates Z: 9 5.317 1.613 0.467 0.604 0.875 0.750 CB 0.822 7 residues pruned to eliminate duplicates Z: 7 2.695 1.705 0.504 0.520 0.833 0.333 CB 0.505 Z: 17 8.965 1.878 0.480 0.441 0.812 0.500 CB 1.055 17 residues pruned to eliminate duplicates Z: 6 3.653 1.756 0.288 0.500 0.800 0.600 CB 0.903 Z: 10 4.157 1.870 -0.025 0.363 0.778 0.333 CB 1.133 10 residues pruned to eliminate duplicates Z: 7 2.330 1.594 -0.107 0.263 0.667 0.500 CB 1.314 Z: 15 15.222 1.754 0.789 0.853 0.929 0.500 CB 1.031 Z: 13 13.753 1.954 0.510 0.420 0.917 0.583 O 1.596 9 residues pruned to eliminate duplicates Z: 7 3.486 1.661 0.104 0.712 0.833 0.833 O 0.769 Z: 6 6.670 1.781 0.224 0.620 1.000 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 13 5.119 1.729 0.045 0.322 0.750 0.500 CB 1.327 Z: 21 20.025 1.815 0.546 0.878 0.950 0.750 CB 1.219 21 residues pruned to eliminate duplicates Z: 14 10.894 1.753 0.363 0.410 0.923 0.615 N 1.505 Z: 16 8.272 1.820 0.515 0.523 0.667 0.333 CB 1.135 Z: 7 4.168 1.610 0.342 0.382 0.833 0.833 N 1.073 6 residues pruned to eliminate duplicates Z: 6 3.208 1.646 0.191 0.576 0.600 0.400 N 1.133 Z: 8 5.487 1.660 0.214 0.536 0.857 0.429 CB 1.159 5 residues pruned to eliminate duplicates Z: 7 3.258 1.762 0.612 0.338 0.667 0.333 CB 0.839 6 residues pruned to eliminate duplicates Z: 7 3.521 1.671 1.209 0.276 0.500 0.333 CB 1.004 Z: 9 7.029 1.700 0.636 0.415 0.750 0.125 N 1.301 Z: 6 9.221 1.944 0.364 0.804 0.800 0.600 CB 1.491 6 residues pruned to eliminate duplicates Z: 11 7.293 2.010 0.564 0.391 0.700 0.500 CB 1.177 Z: 22 24.407 1.813 0.746 0.872 1.000 0.714 CB 1.227 28 residues pruned to eliminate duplicates Z: 15 5.805 1.407 0.498 0.683 0.714 0.357 CB 0.871 Z: 19 10.663 1.844 0.267 0.496 0.833 0.389 CB 1.296 28 residues pruned to eliminate duplicates Z: 10 5.928 1.700 0.288 0.420 0.778 0.444 CB 1.262 Z: 9 8.719 1.580 0.402 0.737 0.875 0.500 N 1.286 Z: 13 13.371 1.568 0.535 0.852 1.000 0.667 O 1.186 12 residues pruned to eliminate duplicates Z: 11 21.100 1.914 0.873 0.823 0.900 0.900 CB 1.563 12 residues pruned to eliminate duplicates Z: 12 6.871 1.626 0.499 0.352 0.727 0.545 N 1.370 12 residues pruned to eliminate duplicates Z: 16 9.783 1.808 0.359 0.397 0.800 0.400 CB 1.433 21 residues pruned to eliminate duplicates Z: 6 2.071 1.854 -0.078 0.300 0.600 0.400 CB 1.130 Z: 6 7.237 1.931 0.403 0.418 0.800 0.600 CB 1.626 Z: 9 3.334 1.428 0.589 0.259 0.625 0.375 CB 1.094 Z: 13 8.228 1.781 0.397 0.414 0.917 0.333 CB 1.139 14 residues pruned to eliminate duplicates Z: 6 5.630 1.546 0.707 0.405 0.800 0.400 CA 1.318 Z: 8 7.980 1.611 0.538 0.582 0.857 0.714 N 1.313 Z: 21 19.090 1.802 0.546 0.884 0.950 0.750 CB 1.165 21 residues pruned to eliminate duplicates Z: 12 10.772 1.638 0.554 0.755 0.909 0.636 O 1.119 12 residues pruned to eliminate duplicates Z: 8 3.325 1.561 0.060 0.441 0.714 0.429 CB 1.130 Z: 8 7.172 1.818 0.604 0.413 0.857 0.714 N 1.187 8 residues pruned to eliminate duplicates Z: 9 2.646 1.659 0.654 0.709 0.750 0.500 CB 0.376 Z: 9 4.259 1.799 0.117 0.411 0.750 0.500 CB 1.097 Z: 6 3.988 1.656 0.302 0.400 0.800 0.400 CB 1.149 Z: 11 4.027 1.712 0.258 0.219 0.800 0.500 CB 1.028 Z: 6 3.874 1.831 -0.062 0.508 0.800 0.400 N 1.251 Z: 8 3.175 1.615 0.843 0.284 0.429 0.286 CB 1.200 Z: 6 2.831 1.846 0.143 0.786 0.800 0.800 CB 0.583 6 residues pruned to eliminate duplicates Z: 7 4.441 1.305 0.278 0.662 0.833 0.833 O 1.122 Z: 12 5.210 1.831 0.477 0.392 0.818 0.455 CB 0.796 18 residues pruned to eliminate duplicates Z: 13 11.914 1.816 0.654 0.455 0.833 0.667 O 1.438 14 residues pruned to eliminate duplicates Z: 8 4.910 1.713 0.366 0.343 0.857 0.429 CB 1.098 Z: 10 10.439 1.764 0.431 0.876 1.000 0.889 CB 1.002 10 residues pruned to eliminate duplicates Z: 6 3.716 1.598 0.330 0.447 0.800 0.400 CB 1.033 Z: 13 4.832 1.807 0.341 0.329 0.500 0.333 CB 1.388 Z: 9 4.156 1.707 0.084 0.303 0.750 0.250 N 1.318 Z: 7 6.149 1.718 0.398 0.328 0.833 0.500 O 1.513 Z: 11 11.319 1.956 0.510 0.736 0.900 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 8 4.648 1.674 0.449 0.577 0.714 0.429 CB 0.942 Z: 11 8.537 1.672 0.309 0.576 0.900 0.600 N 1.274 9 residues pruned to eliminate duplicates Z: 6 5.234 1.836 0.223 0.489 0.800 0.800 O 1.317 Z: 8 10.926 1.779 0.757 0.893 1.000 0.714 CB 0.948 Z: 7 4.348 1.510 0.943 0.364 0.667 0.333 N 1.050 Z: 9 4.423 1.873 0.027 0.380 0.625 0.375 CB 1.478 7 residues pruned to eliminate duplicates Z: 6 8.344 1.578 0.335 0.847 1.000 0.800 N 1.315 Z: 14 12.421 1.621 0.486 0.869 0.923 0.692 CB 1.132 7 1.708 1.653 -0.012 0.191 0.667 0.333 N 0.927 ? Z: 18 9.575 1.830 0.548 0.524 0.824 0.588 CB 0.972 7 residues pruned to eliminate duplicates Z: 12 13.910 1.859 0.417 0.821 0.818 0.727 CB 1.472 12 residues pruned to eliminate duplicates Z: 9 4.358 1.772 0.308 0.448 0.750 0.500 CB 0.935 9 residues pruned to eliminate duplicates Z: 7 7.386 1.955 0.573 0.422 0.667 0.667 CB 1.595 4 residues pruned to eliminate duplicates Z: 10 12.735 1.711 0.848 0.754 0.889 0.778 CB 1.205 Z: 6 10.253 1.789 0.746 0.688 0.800 0.800 N 1.545 Z: 10 7.492 1.944 0.479 0.882 1.000 0.889 CB 0.628 Z: 11 19.057 1.845 0.641 0.895 1.000 0.900 O 1.427 11 residues pruned to eliminate duplicates Z: 12 12.062 1.739 0.409 0.857 0.909 0.818 CB 1.203 26 residues pruned to eliminate duplicates Z: 6 5.404 1.825 0.412 0.317 0.800 0.600 CB 1.435 6 residues pruned to eliminate duplicates Z: 11 11.305 1.814 0.636 0.802 0.800 0.700 CB 1.157 8 residues pruned to eliminate duplicates Z: 11 7.578 1.905 0.765 0.415 0.800 0.400 CB 0.974 11 residues pruned to eliminate duplicates Z: 6 4.079 1.527 0.084 0.553 0.800 0.400 CB 1.308 Z: 18 14.638 1.984 0.635 0.600 0.824 0.588 CB 1.209 18 residues pruned to eliminate duplicates Z: 7 9.646 1.762 0.406 0.773 1.000 0.833 CB 1.249 18 residues pruned to eliminate duplicates Z: 13 4.964 1.670 -0.022 0.384 0.833 0.417 CB 1.192 Z: 9 4.869 1.671 0.154 0.445 0.750 0.375 O 1.260 Z: 12 11.821 1.763 0.338 0.856 0.909 0.727 CB 1.226 12 residues pruned to eliminate duplicates Z: 18 18.864 1.865 0.697 0.782 0.941 0.647 CB 1.198 23 residues pruned to eliminate duplicates Z: 6 9.193 1.719 0.971 0.649 1.000 0.800 N 1.056 Z: 18 9.402 1.786 0.442 0.344 0.765 0.529 CB 1.371 17 residues pruned to eliminate duplicates Z: 9 8.771 1.957 0.287 0.684 1.000 0.625 CB 1.039 6 residues pruned to eliminate duplicates Z: 8 4.585 1.584 0.661 0.750 0.714 0.571 CB 0.737 8 residues pruned to eliminate duplicates Z: 7 6.763 1.940 0.523 0.621 0.833 0.833 CB 1.001 16 residues pruned to eliminate duplicates Z: 13 6.440 1.649 0.359 0.379 0.833 0.333 CB 1.132 Z: 10 9.300 1.808 0.457 0.494 0.778 0.667 CB 1.521 12 residues pruned to eliminate duplicates Z: 10 2.783 1.479 0.604 0.397 0.444 0.333 N 0.980 Z: 14 7.462 1.549 0.289 0.445 0.923 0.538 CB 1.189 14 residues pruned to eliminate duplicates Z: 9 9.019 1.704 0.628 0.603 0.750 0.750 CB 1.390 9 residues pruned to eliminate duplicates Z: 7 6.093 1.635 0.659 0.549 0.667 0.500 CB 1.311 Z: 13 3.951 1.611 0.849 0.191 0.500 0.417 N 1.109 Z: 7 7.364 1.689 0.680 0.538 0.833 0.667 CB 1.226 Z: 8 6.591 1.675 0.317 0.444 0.857 0.286 O 1.396 Z: 11 4.982 1.766 0.326 0.320 0.700 0.600 N 1.172 11 residues pruned to eliminate duplicates Z: 18 16.104 1.873 0.553 0.832 1.000 0.706 CB 1.008 18 residues pruned to eliminate duplicates Z: 12 6.310 1.666 0.459 0.519 0.636 0.364 N 1.207 12 residues pruned to eliminate duplicates Z: 16 5.225 1.615 0.476 0.246 0.733 0.467 CB 1.034 Z: 7 3.645 1.502 0.409 0.803 0.667 0.333 CB 0.810 7 residues pruned to eliminate duplicates Z: 12 7.518 1.561 0.368 0.629 0.818 0.545 CB 1.150 10 residues pruned to eliminate duplicates Z: 13 2.876 1.755 0.275 0.218 0.500 0.333 CB 1.034 13 residues pruned to eliminate duplicates Z: 6 2.094 1.626 0.112 0.137 0.800 0.600 CB 1.015 Z: 7 4.698 1.307 0.309 0.780 1.000 0.833 CB 0.876 Z: 18 16.038 1.846 0.532 0.849 0.882 0.882 CB 1.156 18 residues pruned to eliminate duplicates Z: 6 10.569 1.707 0.382 0.857 1.000 0.600 N 1.476 Z: 10 10.933 1.846 0.554 0.545 1.000 0.556 CB 1.215 Z: 10 4.604 1.709 0.392 0.365 0.556 0.333 N 1.343 Z: 15 9.888 1.748 0.320 0.636 0.929 0.357 CB 1.086 12 residues pruned to eliminate duplicates Z: 6 2.201 1.471 1.172 0.861 1.000 0.600 CB 0.226 Z: 19 7.676 1.707 0.652 0.354 0.611 0.444 CB 1.230 3 residues pruned to eliminate duplicates 6 1.787 1.278 0.302 0.614 0.800 0.600 CB 0.539 ? Z: 16 6.340 1.709 0.318 0.411 0.800 0.400 CB 0.997 16 residues pruned to eliminate duplicates Z: 10 6.245 1.678 0.680 0.744 0.667 0.667 CB 0.890 8 residues pruned to eliminate duplicates Z: 7 7.411 1.609 0.243 0.672 1.000 0.667 N 1.292 6 residues pruned to eliminate duplicates Z: 10 11.060 1.931 0.568 0.725 1.000 0.556 CB 0.994 Z: 6 9.518 1.657 0.847 0.581 1.000 0.800 N 1.286 Z: 9 2.392 1.464 0.408 0.245 0.500 0.250 O 1.101 Z: 9 6.554 1.858 0.238 0.327 0.875 0.625 CB 1.392 10 residues pruned to eliminate duplicates Z: 10 4.929 1.177 0.717 0.710 0.889 0.667 O 0.756 Z: 9 2.498 1.429 0.500 0.270 0.500 0.250 N 1.071 Z: 24 11.459 1.766 0.307 0.397 0.870 0.435 CB 1.328 24 residues pruned to eliminate duplicates Z: 16 4.973 1.596 0.263 0.361 0.800 0.267 CB 0.924 Z: 6 3.199 1.574 0.219 0.332 1.000 0.400 N 0.896 Z: 19 21.074 2.066 0.558 0.792 0.889 0.778 CB 1.344 19 residues pruned to eliminate duplicates Z: 15 3.882 1.516 0.432 0.346 0.500 0.214 CB 1.129 Z: 8 4.412 1.486 0.854 0.201 0.714 0.286 N 1.210 Z: 14 5.563 1.527 0.340 0.249 0.846 0.462 CB 1.190 Z: 12 6.896 1.828 0.010 0.499 0.909 0.636 CB 1.240 13 residues pruned to eliminate duplicates Z: 10 4.896 1.747 0.226 0.309 0.667 0.111 CB 1.412 Z: 7 5.765 1.254 0.756 0.826 1.000 1.000 CB 0.806 Z: 13 7.553 1.925 0.319 0.331 0.750 0.500 CB 1.378 23 residues pruned to eliminate duplicates Z: 10 7.885 1.581 0.967 0.530 0.667 0.222 CB 1.231 9 residues pruned to eliminate duplicates Z: 7 3.959 1.497 0.534 0.394 0.667 0.500 N 1.181 Z: 7 3.957 1.640 0.382 0.380 0.833 0.333 N 0.971 Z: 11 2.185 1.368 0.651 0.090 0.500 0.200 O 1.037 11 residues pruned to eliminate duplicates Z: 9 3.753 1.594 0.129 0.341 0.750 0.500 CB 1.169 Z: 9 12.457 1.806 0.736 0.790 0.875 0.750 CB 1.245 6 residues pruned to eliminate duplicates Z: 8 5.445 1.511 0.647 0.404 0.714 0.286 CB 1.281 Z: 14 4.364 1.755 0.131 0.302 0.769 0.385 CB 0.988 14 residues pruned to eliminate duplicates Z: 9 3.256 1.541 0.930 0.243 0.500 0.375 CB 1.042 Z: 16 24.610 2.074 0.606 0.767 0.933 0.733 O 1.613 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 14.236 2.104 0.374 0.679 1.000 1.000 CB 1.706 6 residues pruned to eliminate duplicates Z: 7 5.034 1.745 0.742 0.370 0.667 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 9 9.226 1.986 0.311 0.489 1.000 0.875 CB 1.266 9 residues pruned to eliminate duplicates Z: 7 4.877 2.125 -0.228 0.554 0.833 0.667 CB 1.382 7 residues pruned to eliminate duplicates Z: 7 6.314 1.677 0.093 0.572 1.000 0.833 N 1.313 7 residues pruned to eliminate duplicates Z: 12 9.027 1.679 0.302 0.735 0.909 0.636 O 1.109 12 residues pruned to eliminate duplicates Z: 7 6.800 1.905 0.104 0.545 0.833 0.500 O 1.516 7 residues pruned to eliminate duplicates Z: 13 8.067 1.817 0.287 0.511 0.667 0.417 CB 1.477 13 residues pruned to eliminate duplicates Z: 12 8.937 1.879 0.220 0.623 0.818 0.545 CB 1.280 12 residues pruned to eliminate duplicates Z: 13 6.694 1.825 0.160 0.633 0.667 0.417 CB 1.208 13 residues pruned to eliminate duplicates Z: 13 9.482 1.868 0.110 0.635 0.750 0.417 CB 1.551 13 residues pruned to eliminate duplicates Z: 17 9.815 1.850 0.067 0.525 0.812 0.312 O 1.492 17 residues pruned to eliminate duplicates Z: 12 5.518 1.823 0.013 0.378 0.818 0.182 CB 1.254 12 residues pruned to eliminate duplicates Z: 11 5.561 1.897 0.054 0.563 0.700 0.100 CB 1.183 11 residues pruned to eliminate duplicates Z: 9 7.252 1.897 0.511 0.475 0.875 0.250 CB 1.049 9 residues pruned to eliminate duplicates Z: 7 3.760 1.898 0.178 0.395 0.667 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 8 3.206 1.882 -0.041 0.614 0.714 0.429 CB 0.843 8 residues pruned to eliminate duplicates Z: 12 4.968 1.714 0.448 0.165 0.727 0.364 CB 1.247 12 residues pruned to eliminate duplicates Z: 6 5.745 1.278 0.654 0.809 0.800 0.600 N 1.160 Z: 8 6.814 1.373 0.490 0.787 0.857 0.286 CB 1.142 21 residues pruned to eliminate duplicates Z: 7 7.170 1.243 0.442 0.838 1.000 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 8 2.496 1.311 0.486 0.307 0.571 0.429 N 1.049 8 residues pruned to eliminate duplicates Z: 9 8.003 1.943 0.259 0.490 0.875 0.750 CB 1.336 8 residues pruned to eliminate duplicates Z: 8 3.226 1.594 0.253 0.224 0.857 0.286 O 0.984 7 residues pruned to eliminate duplicates Z: 7 9.006 1.842 0.443 0.422 1.000 0.333 O 1.500 7 residues pruned to eliminate duplicates Z: 8 7.604 2.021 0.295 0.359 0.857 0.429 CB 1.492 8 residues pruned to eliminate duplicates Z: 15 8.737 1.942 0.657 0.333 0.714 0.429 CB 1.219 15 residues pruned to eliminate duplicates Z: 29 13.203 1.885 0.380 0.457 0.893 0.536 CB 1.123 24 residues pruned to eliminate duplicates Z: 6 5.000 1.696 0.480 0.378 0.800 0.200 O 1.267 6 residues pruned to eliminate duplicates Z: 12 8.940 1.950 0.318 0.384 0.818 0.364 CB 1.450 12 residues pruned to eliminate duplicates Z: 12 7.429 1.655 0.730 0.356 0.727 0.273 O 1.256 12 residues pruned to eliminate duplicates Z: 19 7.890 1.832 0.432 0.245 0.722 0.222 CB 1.318 19 residues pruned to eliminate duplicates Z: 27 14.509 1.871 0.563 0.441 0.885 0.385 CB 1.169 28 residues pruned to eliminate duplicates Z: 7 9.277 1.724 1.281 0.427 0.833 0.333 N 1.247 Z: 7 6.466 1.780 0.631 0.330 0.833 0.667 CB 1.314 7 residues pruned to eliminate duplicates Z: 8 8.112 1.956 0.519 0.420 0.857 0.571 CB 1.308 15 residues pruned to eliminate duplicates Z: 11 10.640 1.981 0.141 0.657 1.000 0.800 CB 1.287 9 residues pruned to eliminate duplicates Z: 6 6.469 1.751 0.321 0.757 0.800 0.400 N 1.244 6 residues pruned to eliminate duplicates Z: 7 4.975 1.742 -0.089 0.477 1.000 0.333 CB 1.310 7 residues pruned to eliminate duplicates Z: 8 7.453 2.008 0.320 0.561 0.714 0.429 CB 1.402 8 residues pruned to eliminate duplicates Z: 8 8.027 2.021 0.168 0.540 0.857 0.429 CB 1.442 8 residues pruned to eliminate duplicates Z: 9 10.254 2.027 0.223 0.533 0.875 0.625 CB 1.619 9 residues pruned to eliminate duplicates Z: 12 7.395 1.802 0.551 0.471 0.636 0.364 CB 1.291 12 residues pruned to eliminate duplicates Z: 9 6.020 1.886 0.258 0.306 0.875 0.250 CB 1.271 9 residues pruned to eliminate duplicates Z: 12 7.159 1.889 0.359 0.331 0.818 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 11 6.225 1.938 0.318 0.393 0.700 0.600 CB 1.233 11 residues pruned to eliminate duplicates Z: 27 12.854 1.763 0.383 0.399 0.885 0.462 CB 1.300 27 residues pruned to eliminate duplicates Z: 13 6.926 1.674 0.422 0.621 0.750 0.500 CB 0.999 13 residues pruned to eliminate duplicates Z: 11 7.105 1.825 0.340 0.603 0.600 0.100 N 1.387 11 residues pruned to eliminate duplicates Z: 12 15.071 1.926 0.590 0.796 0.818 0.636 CB 1.399 12 residues pruned to eliminate duplicates Z: 16 13.067 1.798 0.520 0.680 0.867 0.667 CB 1.207 16 residues pruned to eliminate duplicates Z: 12 8.745 1.887 0.528 0.523 0.636 0.182 CB 1.404 12 residues pruned to eliminate duplicates Z: 23 13.977 1.838 0.656 0.508 0.773 0.273 CB 1.258 23 residues pruned to eliminate duplicates Z: 10 6.581 1.881 0.264 0.582 0.667 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 14 11.642 1.739 0.399 0.649 0.923 0.462 CB 1.251 14 residues pruned to eliminate duplicates Z: 14 12.931 1.704 0.562 0.617 0.923 0.538 O 1.307 14 residues pruned to eliminate duplicates Z: 16 4.971 1.535 0.220 0.259 0.800 0.467 CB 1.130 Z: 6 2.589 1.447 0.488 0.332 0.800 0.200 N 0.808 6 residues pruned to eliminate duplicates Z: 13 3.959 1.668 0.266 0.294 0.750 0.250 CB 0.909 13 residues pruned to eliminate duplicates Z: 12 4.267 1.733 0.117 0.324 0.818 0.455 CB 0.986 12 residues pruned to eliminate duplicates 6 1.690 1.870 0.032 0.702 0.600 0.400 CB 0.543 ? Z: 10 2.378 1.775 0.398 0.682 0.778 0.444 CB 0.347 4 residues pruned to eliminate duplicates Z: 11 4.343 1.693 0.922 0.706 0.800 0.600 CB 0.438 13 residues pruned to eliminate duplicates Z: 8 6.406 1.804 0.624 0.610 0.714 0.429 CB 1.042 7 residues pruned to eliminate duplicates Z: 13 8.461 1.805 0.632 0.500 0.750 0.250 CB 1.105 18 residues pruned to eliminate duplicates Z: 12 7.787 1.518 0.939 0.714 0.818 0.455 CB 0.803 8 residues pruned to eliminate duplicates Z: 9 3.457 1.619 0.792 0.541 0.500 0.375 CB 0.810 9 residues pruned to eliminate duplicates Z: 8 6.879 1.824 0.568 0.646 1.000 0.571 CB 0.794 8 residues pruned to eliminate duplicates Z: 6 4.564 1.974 0.255 0.277 0.800 0.600 CB 1.326 6 residues pruned to eliminate duplicates Z: 12 4.917 1.912 0.175 0.125 0.727 0.273 CB 1.450 12 residues pruned to eliminate duplicates Z: 10 2.907 1.731 0.266 0.174 0.556 0.222 CB 1.181 10 residues pruned to eliminate duplicates Z: 12 6.844 1.839 0.489 0.416 0.818 0.455 CB 1.006 12 residues pruned to eliminate duplicates Z: 22 11.148 1.878 0.570 0.444 0.857 0.476 CB 1.020 43 residues pruned to eliminate duplicates Z: 8 7.757 1.778 0.539 0.465 0.857 0.571 CB 1.296 8 residues pruned to eliminate duplicates Z: 15 4.871 1.730 0.498 0.151 0.857 0.286 CB 0.900 14 residues pruned to eliminate duplicates Z: 6 5.102 1.738 0.892 0.428 0.600 0.400 CB 1.246 Z: 8 2.524 1.418 0.367 0.291 0.714 0.143 CB 0.871 8 residues pruned to eliminate duplicates Z: 9 7.524 1.957 0.375 0.466 0.750 0.250 CB 1.365 6 residues pruned to eliminate duplicates Z: 6 3.204 1.654 0.031 0.282 0.800 0.400 CB 1.343 6 residues pruned to eliminate duplicates Z: 13 4.231 1.718 0.563 0.275 0.500 0.333 CB 1.174 13 residues pruned to eliminate duplicates Z: 15 13.469 2.040 0.616 0.300 0.857 0.429 N 1.592 15 residues pruned to eliminate duplicates Z: 16 12.337 2.005 0.508 0.261 0.867 0.400 N 1.597 17 residues pruned to eliminate duplicates Z: 6 6.537 1.764 0.669 0.377 0.800 0.800 N 1.415 6 residues pruned to eliminate duplicates Z: 12 17.806 2.043 0.886 0.498 0.818 0.636 CB 1.707 14 residues pruned to eliminate duplicates Z: 7 5.310 1.720 0.521 0.444 0.833 0.500 CB 1.053 7 residues pruned to eliminate duplicates Z: 14 17.117 1.997 0.806 0.512 0.846 0.769 CB 1.538 14 residues pruned to eliminate duplicates Z: 8 7.559 1.374 0.943 0.623 1.000 0.571 CB 0.953 8 residues pruned to eliminate duplicates Z: 24 14.290 1.933 0.812 0.340 0.826 0.478 CB 1.226 33 residues pruned to eliminate duplicates Z: 17 10.618 1.825 0.824 0.337 0.750 0.562 CB 1.272 17 residues pruned to eliminate duplicates Z: 19 9.541 1.683 0.439 0.435 0.833 0.333 CB 1.192 Z: 6 2.934 1.692 0.206 0.117 0.800 0.400 O 1.303 6 residues pruned to eliminate duplicates Z: 13 6.540 1.743 0.478 0.215 0.833 0.333 CB 1.230 13 residues pruned to eliminate duplicates Z: 12 6.583 1.826 0.250 0.255 0.818 0.364 N 1.408 12 residues pruned to eliminate duplicates Z: 11 4.436 1.839 0.287 0.159 0.700 0.500 N 1.284 9 residues pruned to eliminate duplicates Z: 10 12.278 1.701 0.860 0.800 1.000 0.778 CB 0.995 10 residues pruned to eliminate duplicates Z: 9 6.167 1.701 0.581 0.681 0.875 0.250 CB 0.784 9 residues pruned to eliminate duplicates Z: 11 5.563 1.668 0.537 0.575 0.700 0.400 CB 0.912 11 residues pruned to eliminate duplicates Z: 11 5.343 1.643 0.479 0.576 0.700 0.300 CB 0.923 11 residues pruned to eliminate duplicates Z: 8 4.511 1.630 0.276 0.392 0.714 0.429 N 1.287 8 residues pruned to eliminate duplicates Z: 10 7.360 1.677 0.401 0.526 0.889 0.667 CB 1.145 10 residues pruned to eliminate duplicates Z: 11 8.984 1.684 0.351 0.418 1.000 0.400 N 1.360 13 residues pruned to eliminate duplicates Z: 15 15.162 1.741 0.658 0.835 0.929 0.857 O 1.132 11 residues pruned to eliminate duplicates Z: 12 14.789 1.871 0.539 0.885 1.000 0.818 O 1.117 12 residues pruned to eliminate duplicates Z: 30 14.516 1.763 0.487 0.424 0.759 0.379 CB 1.467 55 residues pruned to eliminate duplicates Z: 6 9.865 1.963 0.677 0.815 1.000 0.600 CB 1.020 6 residues pruned to eliminate duplicates Z: 21 10.041 1.779 0.291 0.449 0.800 0.450 CB 1.288 21 residues pruned to eliminate duplicates Z: 10 6.427 1.923 0.344 0.628 0.667 0.667 CB 1.103 10 residues pruned to eliminate duplicates Z: 14 8.182 1.810 0.219 0.558 0.769 0.615 CB 1.265 14 residues pruned to eliminate duplicates Z: 12 12.152 1.817 0.332 0.641 0.909 0.727 CB 1.459 12 residues pruned to eliminate duplicates Z: 15 13.227 1.805 0.539 0.659 0.857 0.643 CB 1.281 15 residues pruned to eliminate duplicates Z: 11 11.024 1.923 0.407 0.657 0.800 0.700 O 1.393 11 residues pruned to eliminate duplicates Z: 25 14.992 1.789 0.401 0.584 0.917 0.542 CB 1.230 25 residues pruned to eliminate duplicates Z: 15 13.260 1.801 0.646 0.762 0.786 0.643 CB 1.206 15 residues pruned to eliminate duplicates Z: 18 11.528 1.785 0.567 0.628 0.765 0.529 CB 1.159 18 residues pruned to eliminate duplicates Z: 10 4.819 1.931 0.137 0.362 0.556 0.111 CB 1.526 10 residues pruned to eliminate duplicates Z: 25 20.876 1.970 0.333 0.828 0.917 0.792 CB 1.333 24 residues pruned to eliminate duplicates Z: 23 21.774 2.005 0.533 0.817 0.864 0.636 CB 1.328 23 residues pruned to eliminate duplicates Z: 8 3.921 1.832 0.399 0.340 0.571 0.143 CB 1.204 8 residues pruned to eliminate duplicates Z: 12 7.972 2.048 0.262 0.388 0.727 0.364 CB 1.440 12 residues pruned to eliminate duplicates Z: 9 9.906 2.051 0.548 0.541 0.875 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 16 12.571 1.867 0.691 0.416 0.800 0.333 CB 1.403 16 residues pruned to eliminate duplicates Z: 18 21.476 2.056 0.474 0.698 1.000 0.588 CB 1.434 18 residues pruned to eliminate duplicates Z: 19 24.444 2.046 0.758 0.727 0.889 0.500 CB 1.469 19 residues pruned to eliminate duplicates Z: 21 28.653 2.090 0.702 0.760 0.900 0.750 CB 1.588 28 residues pruned to eliminate duplicates Z: 24 24.523 1.964 0.618 0.814 0.957 0.783 CB 1.280 23 residues pruned to eliminate duplicates Z: 7 7.270 2.147 0.573 0.754 0.500 0.500 CB 1.402 7 residues pruned to eliminate duplicates Z: 17 14.535 2.041 0.639 0.674 0.750 0.125 CB 1.234 17 residues pruned to eliminate duplicates Z: 25 17.575 1.971 0.607 0.665 0.792 0.417 CB 1.229 25 residues pruned to eliminate duplicates Z: 15 11.287 1.932 0.728 0.557 0.571 0.429 N 1.496 15 residues pruned to eliminate duplicates Z: 13 16.378 2.028 0.847 0.661 0.667 0.583 N 1.631 13 residues pruned to eliminate duplicates Z: 22 24.956 2.059 0.705 0.724 0.905 0.571 CB 1.402 22 residues pruned to eliminate duplicates Z: 23 18.289 2.008 0.759 0.688 0.818 0.318 CB 1.136 23 residues pruned to eliminate duplicates Z: 16 19.949 2.002 0.739 0.740 0.867 0.600 CB 1.377 16 residues pruned to eliminate duplicates Z: 18 12.557 1.943 0.611 0.572 0.706 0.294 CB 1.286 18 residues pruned to eliminate duplicates Z: 16 8.708 1.750 0.706 0.317 0.667 0.600 N 1.383 20 residues pruned to eliminate duplicates Z: 10 6.149 1.733 0.536 0.682 0.667 0.333 CB 0.977 10 residues pruned to eliminate duplicates Z: 19 13.744 1.847 0.667 0.456 0.778 0.278 CB 1.415 18 residues pruned to eliminate duplicates Z: 7 4.793 1.757 0.388 0.686 1.000 0.667 CB 0.676 7 residues pruned to eliminate duplicates Z: 6 12.146 2.021 0.659 0.779 1.000 0.800 CB 1.267 6 residues pruned to eliminate duplicates Z: 9 13.201 1.954 0.542 0.833 1.000 0.875 CB 1.162 16 residues pruned to eliminate duplicates Z: 9 13.842 1.934 0.552 0.762 1.000 0.625 CB 1.292 10 residues pruned to eliminate duplicates Z: 9 10.101 1.858 0.542 0.674 0.875 0.250 O 1.214 9 residues pruned to eliminate duplicates Z: 11 15.441 1.877 0.611 0.861 1.000 0.700 CB 1.186 10 residues pruned to eliminate duplicates Z: 9 17.475 1.970 0.847 0.760 0.875 0.500 CB 1.541 9 residues pruned to eliminate duplicates Z: 9 14.526 1.918 0.884 0.821 0.875 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 9 16.714 1.965 0.801 0.774 1.000 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 22 22.988 1.877 0.486 0.841 1.000 0.810 CB 1.342 22 residues pruned to eliminate duplicates Z: 12 16.032 2.048 0.519 0.772 1.000 0.727 CB 1.221 12 residues pruned to eliminate duplicates Z: 17 18.766 1.921 0.661 0.798 1.000 0.875 CB 1.133 17 residues pruned to eliminate duplicates Z: 16 16.968 1.949 0.497 0.744 1.000 0.800 CB 1.207 16 residues pruned to eliminate duplicates Z: 17 11.679 1.848 0.525 0.570 0.750 0.625 CB 1.291 17 residues pruned to eliminate duplicates Z: 18 17.152 1.984 0.356 0.803 1.000 0.647 CB 1.187 18 residues pruned to eliminate duplicates Z: 19 20.077 1.937 0.647 0.786 0.944 0.722 CB 1.221 19 residues pruned to eliminate duplicates Z: 16 13.348 1.830 0.665 0.670 0.867 0.400 CB 1.115 16 residues pruned to eliminate duplicates Z: 16 16.385 1.993 0.652 0.796 0.800 0.600 CB 1.240 16 residues pruned to eliminate duplicates Z: 17 16.406 1.879 0.763 0.721 0.938 0.625 CB 1.081 17 residues pruned to eliminate duplicates Z: 30 20.755 1.807 0.686 0.600 0.862 0.655 CB 1.335 21 residues pruned to eliminate duplicates Z: 16 24.224 1.963 0.852 0.913 0.933 0.733 CB 1.304 16 residues pruned to eliminate duplicates Z: 23 15.091 1.818 0.518 0.640 0.773 0.682 CB 1.323 23 residues pruned to eliminate duplicates Z: 23 19.838 1.887 0.632 0.741 0.955 0.500 CB 1.160 23 residues pruned to eliminate duplicates Z: 26 19.245 1.892 0.694 0.667 0.880 0.600 CB 1.170 26 residues pruned to eliminate duplicates Z: 22 16.566 1.893 0.714 0.702 0.810 0.476 CB 1.145 22 residues pruned to eliminate duplicates Z: 15 7.662 1.836 0.590 0.419 0.643 0.357 CB 1.188 15 residues pruned to eliminate duplicates Z: 18 13.373 1.809 0.780 0.673 0.765 0.353 N 1.123 18 residues pruned to eliminate duplicates 7 1.879 1.718 -0.166 0.366 0.667 0.333 CB 0.927 ? Z: 15 14.475 1.953 0.578 0.393 0.857 0.143 CB 1.641 15 residues pruned to eliminate duplicates Z: 21 19.080 1.983 0.638 0.494 0.850 0.400 CB 1.554 21 residues pruned to eliminate duplicates Z: 26 17.906 1.994 0.521 0.514 0.760 0.480 CB 1.532 32 residues pruned to eliminate duplicates Z: 20 21.328 1.950 0.713 0.758 0.789 0.737 CB 1.475 20 residues pruned to eliminate duplicates Z: 13 15.525 2.156 0.577 0.563 0.833 0.583 CB 1.487 13 residues pruned to eliminate duplicates Z: 20 26.228 2.145 0.615 0.710 0.895 0.684 CB 1.604 20 residues pruned to eliminate duplicates Z: 21 28.202 2.076 0.704 0.757 0.900 0.450 CB 1.576 21 residues pruned to eliminate duplicates Z: 18 20.914 2.024 0.718 0.672 0.765 0.412 CB 1.627 18 residues pruned to eliminate duplicates Z: 22 22.409 2.034 0.596 0.624 0.857 0.476 CB 1.563 22 residues pruned to eliminate duplicates Z: 20 29.795 2.157 0.815 0.742 0.842 0.474 CB 1.669 20 residues pruned to eliminate duplicates Z: 25 18.820 1.998 0.609 0.639 0.750 0.375 CB 1.399 25 residues pruned to eliminate duplicates Z: 21 23.801 1.994 0.652 0.627 0.950 0.500 CB 1.509 21 residues pruned to eliminate duplicates Z: 18 21.704 1.996 0.803 0.663 0.824 0.471 CB 1.527 18 residues pruned to eliminate duplicates Z: 21 22.858 2.012 0.770 0.733 0.750 0.300 CB 1.552 21 residues pruned to eliminate duplicates Z: 18 25.613 2.011 0.701 0.768 0.882 0.706 O 1.623 18 residues pruned to eliminate duplicates Z: 25 25.026 2.022 0.703 0.736 0.792 0.500 CB 1.516 25 residues pruned to eliminate duplicates Z: 27 15.418 1.890 0.535 0.507 0.769 0.385 CB 1.345 27 residues pruned to eliminate duplicates Z: 20 13.678 1.933 0.551 0.599 0.632 0.368 CB 1.507 20 residues pruned to eliminate duplicates Z: 13 18.368 2.019 0.716 0.779 0.833 0.500 N 1.436 13 residues pruned to eliminate duplicates Z: 18 18.084 2.008 0.781 0.556 0.765 0.412 CB 1.518 18 residues pruned to eliminate duplicates Z: 8 7.201 1.893 0.147 0.672 0.857 0.286 N 1.248 Z: 11 8.020 1.755 0.541 0.427 0.800 0.300 CB 1.265 15 residues pruned to eliminate duplicates Z: 8 8.261 1.828 0.733 0.569 0.857 0.286 CB 1.076 8 residues pruned to eliminate duplicates Z: 10 6.432 1.850 0.343 0.398 0.667 0.333 N 1.441 10 residues pruned to eliminate duplicates Z: 7 4.387 1.922 0.557 0.429 0.500 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 13 10.507 1.791 0.870 0.448 0.833 0.333 CB 1.147 43 residues pruned to eliminate duplicates Z: 10 8.221 1.672 0.548 0.596 0.778 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 12 6.021 1.792 0.652 0.483 0.545 0.273 CB 1.143 12 residues pruned to eliminate duplicates Z: 8 2.846 1.706 0.365 0.420 0.571 0.143 CB 0.879 8 residues pruned to eliminate duplicates Z: 7 6.936 1.904 0.384 0.492 0.833 0.333 CB 1.300 Z: 13 12.744 1.786 0.663 0.762 0.750 0.667 CB 1.309 18 residues pruned to eliminate duplicates Z: 8 7.965 1.785 0.607 0.704 0.857 0.571 O 1.017 9 residues pruned to eliminate duplicates Z: 14 12.909 1.787 0.623 0.785 0.923 0.615 O 1.041 14 residues pruned to eliminate duplicates Z: 6 2.890 1.616 0.836 0.666 0.400 0.200 O 0.934 Z: 18 11.226 1.734 0.587 0.833 0.647 0.647 CB 1.147 24 residues pruned to eliminate duplicates Z: 13 10.610 1.775 0.746 0.499 0.750 0.333 CB 1.319 13 residues pruned to eliminate duplicates Z: 15 13.234 1.812 0.663 0.637 0.786 0.500 CB 1.314 15 residues pruned to eliminate duplicates Z: 8 3.606 1.718 0.438 0.523 0.714 0.571 CB 0.755 8 residues pruned to eliminate duplicates Z: 10 5.052 1.618 0.443 0.365 0.778 0.333 N 1.073 10 residues pruned to eliminate duplicates Z: 11 5.138 1.814 0.492 0.351 0.600 0.500 CB 1.175 11 residues pruned to eliminate duplicates Z: 15 8.862 1.863 0.670 0.424 0.786 0.714 CB 1.049 15 residues pruned to eliminate duplicates Z: 13 9.137 1.826 0.204 0.436 1.000 0.583 CB 1.281 13 residues pruned to eliminate duplicates Z: 6 4.742 1.733 0.499 0.258 0.800 0.200 CB 1.346 6 residues pruned to eliminate duplicates Z: 9 7.431 1.955 0.072 0.508 1.000 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 12 6.951 1.817 0.274 0.343 0.818 0.545 N 1.313 12 residues pruned to eliminate duplicates Z: 11 6.799 1.876 0.053 0.310 0.900 0.400 CB 1.493 11 residues pruned to eliminate duplicates Z: 12 6.446 1.844 0.357 0.283 0.727 0.455 N 1.363 12 residues pruned to eliminate duplicates Z: 18 9.575 1.780 0.254 0.373 0.882 0.412 N 1.351 12 residues pruned to eliminate duplicates Z: 8 9.364 1.622 0.716 0.555 1.000 0.714 CB 1.205 22 residues pruned to eliminate duplicates Z: 7 5.403 1.842 0.364 0.622 0.833 0.167 CB 0.939 7 residues pruned to eliminate duplicates Z: 12 7.691 1.874 0.349 0.319 0.727 0.273 N 1.540 12 residues pruned to eliminate duplicates Z: 10 6.120 1.821 0.417 0.420 0.667 0.111 CB 1.288 10 residues pruned to eliminate duplicates Z: 9 13.381 1.902 0.718 0.693 0.875 0.125 O 1.388 7 residues pruned to eliminate duplicates Z: 9 10.895 1.823 0.502 0.835 0.875 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 18 11.421 1.857 0.788 0.360 0.706 0.294 CB 1.374 17 residues pruned to eliminate duplicates Z: 10 14.612 1.790 0.641 0.806 1.000 0.333 O 1.270 9 residues pruned to eliminate duplicates Z: 10 14.147 1.866 0.675 0.795 0.889 0.667 O 1.311 10 residues pruned to eliminate duplicates Z: 19 12.248 1.793 0.708 0.445 0.778 0.556 CB 1.282 19 residues pruned to eliminate duplicates Z: 7 5.251 1.485 0.630 0.328 1.000 0.667 CB 1.069 12 residues pruned to eliminate duplicates Z: 8 7.007 1.224 1.118 0.502 1.000 0.714 O 1.019 Z: 8 6.851 1.646 0.371 0.547 1.000 0.286 N 1.096 Z: 6 6.111 1.444 1.047 0.492 1.000 1.000 CB 0.933 6 residues pruned to eliminate duplicates Z: 7 17.253 2.151 0.565 0.661 1.000 0.667 N 1.802 7 residues pruned to eliminate duplicates Z: 18 6.622 1.790 0.094 0.295 0.765 0.412 CB 1.349 18 residues pruned to eliminate duplicates Z: 7 10.791 1.844 0.331 0.689 1.000 0.667 CB 1.510 6 residues pruned to eliminate duplicates Z: 8 11.917 1.925 0.560 0.739 0.857 0.714 O 1.412 8 residues pruned to eliminate duplicates Z: 20 11.477 1.861 0.576 0.452 0.789 0.474 CB 1.194 19 residues pruned to eliminate duplicates Z: 11 13.286 1.939 0.611 0.660 0.800 0.300 CB 1.449 11 residues pruned to eliminate duplicates Z: 20 10.380 1.975 0.269 0.486 0.737 0.421 CB 1.307 20 residues pruned to eliminate duplicates Z: 13 16.940 1.991 0.325 0.753 1.000 0.750 O 1.479 13 residues pruned to eliminate duplicates Z: 17 14.703 2.033 0.221 0.502 0.938 0.688 CB 1.576 17 residues pruned to eliminate duplicates Z: 25 16.617 1.990 0.332 0.470 0.917 0.542 CB 1.440 25 residues pruned to eliminate duplicates Z: 13 8.058 2.033 0.382 0.326 0.667 0.500 O 1.502 13 residues pruned to eliminate duplicates Z: 9 4.343 2.082 0.321 0.237 0.500 0.250 CB 1.513 9 residues pruned to eliminate duplicates Z: 10 4.964 1.934 0.177 0.300 0.667 0.333 O 1.363 10 residues pruned to eliminate duplicates Z: 16 9.983 1.971 0.439 0.514 0.733 0.533 CB 1.223 16 residues pruned to eliminate duplicates Z: 15 8.323 1.897 0.400 0.369 0.786 0.429 CB 1.228 15 residues pruned to eliminate duplicates Z: 19 18.551 1.993 0.515 0.574 0.833 0.778 CB 1.617 21 residues pruned to eliminate duplicates Z: 6 8.342 1.859 0.730 0.514 0.800 0.400 CB 1.430 6 residues pruned to eliminate duplicates Z: 7 6.333 1.731 0.261 0.550 0.833 0.000 CB 1.354 7 residues pruned to eliminate duplicates 6 1.827 1.715 -0.058 0.250 0.800 0.400 O 0.843 ? Z: 8 9.162 1.724 0.524 0.446 1.000 0.429 CB 1.393 8 residues pruned to eliminate duplicates Z: 11 7.045 2.092 0.232 0.303 0.700 0.400 CB 1.538 11 residues pruned to eliminate duplicates Z: 13 10.208 2.019 0.403 0.434 0.750 0.333 CB 1.485 13 residues pruned to eliminate duplicates Z: 14 10.461 1.969 0.341 0.352 0.923 0.385 CB 1.397 14 residues pruned to eliminate duplicates Z: 12 8.965 1.986 0.334 0.258 0.909 0.364 CB 1.481 13 residues pruned to eliminate duplicates Z: 8 3.192 1.308 0.572 0.348 0.857 0.000 N 0.807 7 residues pruned to eliminate duplicates Z: 8 5.139 1.612 0.319 0.487 0.857 0.571 O 1.079 8 residues pruned to eliminate duplicates Z: 15 12.462 1.895 0.472 0.400 0.857 0.357 N 1.547 22 residues pruned to eliminate duplicates Z: 11 14.596 1.931 0.616 0.794 0.900 0.600 CB 1.270 10 residues pruned to eliminate duplicates Z: 13 13.670 1.896 0.591 0.822 0.833 0.667 CB 1.187 13 residues pruned to eliminate duplicates Z: 21 13.590 1.858 0.464 0.464 0.750 0.400 O 1.546 25 residues pruned to eliminate duplicates Z: 7 9.039 1.923 0.529 0.827 0.833 0.833 CB 1.135 7 residues pruned to eliminate duplicates Z: 7 9.698 1.829 0.709 0.616 0.833 0.667 CB 1.362 7 residues pruned to eliminate duplicates Z: 23 17.960 1.882 0.666 0.617 0.818 0.636 CB 1.336 24 residues pruned to eliminate duplicates Z: 10 15.613 1.883 0.594 0.872 1.000 1.000 CB 1.263 10 residues pruned to eliminate duplicates Z: 11 14.854 1.844 0.583 0.790 1.000 0.700 CB 1.248 11 residues pruned to eliminate duplicates Z: 11 14.094 1.972 0.705 0.831 0.800 0.700 CB 1.245 11 residues pruned to eliminate duplicates Z: 10 7.577 1.815 0.758 0.665 0.556 0.333 CB 1.223 10 residues pruned to eliminate duplicates Z: 11 14.616 1.817 0.702 0.801 1.000 0.900 CB 1.148 11 residues pruned to eliminate duplicates Z: 22 21.084 1.913 0.623 0.639 0.857 0.667 CB 1.519 22 residues pruned to eliminate duplicates Z: 15 11.456 1.811 0.767 0.810 0.857 0.571 CB 0.852 15 residues pruned to eliminate duplicates Z: 12 8.689 1.703 0.343 0.691 0.818 0.455 CB 1.175 12 residues pruned to eliminate duplicates Z: 9 11.364 1.919 0.662 0.663 0.875 0.625 CB 1.238 9 residues pruned to eliminate duplicates Z: 13 21.445 1.952 0.939 0.902 0.917 0.833 CB 1.273 21 residues pruned to eliminate duplicates Z: 27 20.663 1.725 0.777 0.864 0.923 0.769 CB 1.050 21 residues pruned to eliminate duplicates Z: 11 19.822 1.910 1.091 0.853 0.900 0.700 CB 1.289 11 residues pruned to eliminate duplicates Z: 13 19.421 1.901 0.940 0.803 0.917 0.750 CB 1.273 13 residues pruned to eliminate duplicates Z: 16 8.364 1.687 0.582 0.465 0.667 0.467 CB 1.258 16 residues pruned to eliminate duplicates Z: 8 10.809 1.999 0.676 0.707 0.714 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 11 11.308 1.964 0.652 0.615 0.700 0.500 CB 1.412 11 residues pruned to eliminate duplicates Z: 15 8.335 1.808 0.644 0.549 0.643 0.357 CB 1.111 14 residues pruned to eliminate duplicates Z: 18 17.662 1.784 0.652 0.850 0.941 0.706 CB 1.144 18 residues pruned to eliminate duplicates Z: 17 16.867 1.863 0.660 0.711 0.938 0.625 CB 1.201 17 residues pruned to eliminate duplicates Z: 26 17.219 1.685 0.724 0.709 0.880 0.560 CB 1.113 26 residues pruned to eliminate duplicates Z: 18 9.559 1.763 0.630 0.676 0.765 0.412 CB 0.897 18 residues pruned to eliminate duplicates Z: 15 12.895 1.801 0.774 0.646 0.714 0.357 CB 1.317 15 residues pruned to eliminate duplicates Z: 22 7.264 1.646 0.686 0.541 0.667 0.571 CB 0.823 22 residues pruned to eliminate duplicates Z: 21 11.934 1.698 0.694 0.773 0.850 0.500 CB 0.857 21 residues pruned to eliminate duplicates Z: 15 8.058 1.734 0.556 0.519 0.643 0.286 N 1.218 15 residues pruned to eliminate duplicates Z: 25 15.650 1.795 0.794 0.665 0.792 0.458 CB 1.076 25 residues pruned to eliminate duplicates Z: 16 13.084 1.704 0.603 0.732 0.800 0.533 N 1.254 16 residues pruned to eliminate duplicates Z: 26 19.187 1.812 0.802 0.684 0.760 0.560 CB 1.306 26 residues pruned to eliminate duplicates Z: 12 13.101 1.815 0.828 0.742 0.818 0.636 CB 1.172 12 residues pruned to eliminate duplicates Z: 12 11.313 1.603 0.724 0.663 0.909 0.455 CB 1.168 12 residues pruned to eliminate duplicates Z: 15 9.049 1.678 0.484 0.615 0.857 0.286 CB 1.016 15 residues pruned to eliminate duplicates Z: 13 11.669 1.641 0.538 0.646 0.917 0.333 O 1.271 13 residues pruned to eliminate duplicates Z: 16 10.809 1.684 0.406 0.650 0.867 0.600 O 1.183 16 residues pruned to eliminate duplicates Z: 16 15.278 1.708 0.589 0.781 0.867 0.733 CB 1.310 16 residues pruned to eliminate duplicates Z: 18 12.751 1.671 0.705 0.724 0.824 0.529 CB 1.077 17 residues pruned to eliminate duplicates Z: 33 26.009 1.783 0.746 0.882 0.906 0.719 CB 1.180 33 residues pruned to eliminate duplicates Z: 6 4.490 1.535 0.463 0.799 0.600 0.400 N 1.147 6 residues pruned to eliminate duplicates Z: 12 5.645 1.745 0.046 0.369 0.818 0.455 CB 1.311 11 residues pruned to eliminate duplicates Z: 6 6.097 1.648 0.495 0.309 1.000 0.600 O 1.369 6 residues pruned to eliminate duplicates Z: 8 2.767 2.060 -0.180 0.141 0.714 0.429 CB 1.352 8 residues pruned to eliminate duplicates Z: 9 2.899 1.799 0.004 0.170 0.750 0.625 CB 1.129 9 residues pruned to eliminate duplicates Z: 9 12.484 1.958 0.477 0.592 1.000 0.500 CB 1.397 10 residues pruned to eliminate duplicates Z: 6 8.134 1.606 0.522 0.750 1.000 0.600 O 1.191 6 residues pruned to eliminate duplicates Z: 15 9.285 1.927 0.265 0.360 0.857 0.429 CB 1.381 15 residues pruned to eliminate duplicates Z: 12 12.251 2.052 0.413 0.411 0.909 0.636 CB 1.538 12 residues pruned to eliminate duplicates Z: 10 8.073 1.946 0.303 0.495 0.778 0.556 CB 1.372 10 residues pruned to eliminate duplicates Z: 13 11.077 1.989 0.441 0.451 0.833 0.583 CB 1.407 13 residues pruned to eliminate duplicates Z: 12 11.555 1.949 0.574 0.479 0.909 0.636 CB 1.276 12 residues pruned to eliminate duplicates Z: 6 5.872 1.651 0.240 0.445 1.000 0.400 CB 1.358 Z: 7 5.322 1.451 0.414 0.729 0.833 0.500 O 1.034 6 residues pruned to eliminate duplicates Z: 8 12.117 1.752 0.555 0.852 1.000 0.857 O 1.244 8 residues pruned to eliminate duplicates Z: 11 11.423 1.660 0.551 0.827 1.000 0.700 CB 1.057 11 residues pruned to eliminate duplicates Z: 10 9.620 1.751 0.430 0.652 0.889 0.444 CB 1.251 10 residues pruned to eliminate duplicates Z: 11 11.449 1.676 0.640 0.740 0.900 0.700 CB 1.180 11 residues pruned to eliminate duplicates Z: 10 11.519 1.723 0.722 0.707 0.778 0.667 CB 1.378 10 residues pruned to eliminate duplicates Z: 10 10.177 1.723 0.676 0.606 0.889 0.444 CB 1.195 10 residues pruned to eliminate duplicates Z: 9 10.986 1.699 0.352 0.779 1.000 0.500 CB 1.322 9 residues pruned to eliminate duplicates Z: 9 4.945 1.976 0.287 0.382 0.750 0.500 CB 1.040 9 residues pruned to eliminate duplicates Z: 15 15.399 1.756 0.526 0.739 1.000 0.786 O 1.239 19 residues pruned to eliminate duplicates Z: 10 17.116 2.007 0.513 0.919 1.000 1.000 CB 1.324 10 residues pruned to eliminate duplicates Z: 13 10.606 1.931 0.300 0.499 0.917 0.583 CB 1.332 13 residues pruned to eliminate duplicates Z: 22 10.474 1.807 0.557 0.441 0.810 0.476 CB 1.066 17 residues pruned to eliminate duplicates Z: 10 14.952 2.004 0.551 0.917 1.000 1.000 CB 1.131 10 residues pruned to eliminate duplicates Z: 10 14.498 1.966 0.608 0.895 1.000 1.000 CB 1.095 10 residues pruned to eliminate duplicates Z: 16 10.979 1.886 0.187 0.619 1.000 0.867 CB 1.132 16 residues pruned to eliminate duplicates Z: 10 12.055 1.962 0.535 0.815 0.889 0.778 CB 1.141 10 residues pruned to eliminate duplicates Z: 16 10.873 1.877 0.579 0.642 0.933 0.800 CB 0.889 16 residues pruned to eliminate duplicates 477 residues left after pruning, divided into chains as follows: A: 17 B: 17 C: 7 D: 9 E: 6 F: 7 G: 12 H: 42 I: 31 J: 9 K: 34 L: 14 M: 17 N: 24 O: 15 P: 19 Q: 50 R: 17 S: 22 T: 35 U: 15 V: 11 W: 15 X: 32 CC for partial structure against native data = 33.82 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.772, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.882, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.888, Connect. = 0.728 for dens.mod. cycle 4 = 0.300, Contrast = 0.892, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.890, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.888, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.884, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.880, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.875, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2367 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.804 2.281 -0.064 0.447 1.000 0.800 CB 1.725 B: 9 4.012 1.948 0.629 0.167 0.500 0.250 N 1.340 C: 7 7.474 1.944 0.305 0.609 1.000 0.667 CB 1.085 7 residues pruned to eliminate duplicates D: 17 32.915 2.061 1.090 0.909 0.938 0.875 CB 1.446 E: 20 26.053 2.035 0.888 0.873 0.895 0.526 CB 1.267 F: 16 12.180 1.849 0.610 0.442 0.867 0.467 CB 1.294 G: 14 11.249 1.963 0.316 0.400 0.846 0.538 O 1.585 9 residues pruned to eliminate duplicates H: 10 8.106 2.005 0.531 0.393 0.667 0.333 N 1.479 10 residues pruned to eliminate duplicates I: 15 7.989 1.908 0.345 0.316 0.857 0.500 CB 1.190 J: 13 12.079 1.978 0.316 0.785 0.833 0.583 CB 1.250 K: 17 17.292 1.946 0.518 0.808 0.875 0.438 CB 1.279 17 residues pruned to eliminate duplicates L: 15 17.855 1.787 0.665 0.782 0.929 0.643 CB 1.348 M: 21 22.659 2.025 0.699 0.825 0.950 0.600 CB 1.170 20 residues pruned to eliminate duplicates N: 12 6.025 1.777 0.253 0.376 0.727 0.364 CB 1.281 O: 12 6.901 1.984 0.281 0.387 0.636 0.364 CB 1.450 P: 17 19.961 1.817 1.072 0.818 0.812 0.500 CB 1.238 17 residues pruned to eliminate duplicates Q: 17 32.362 2.058 0.881 0.904 1.000 0.812 CB 1.489 18 residues pruned to eliminate duplicates R: 25 17.269 1.937 0.550 0.708 0.875 0.458 CB 1.111 22 residues pruned to eliminate duplicates S: 26 21.022 1.975 0.428 0.793 0.920 0.600 CB 1.253 25 residues pruned to eliminate duplicates T: 24 20.276 2.016 0.573 0.821 0.870 0.435 CB 1.161 24 residues pruned to eliminate duplicates U: 8 6.955 1.829 0.462 0.310 0.857 0.714 CB 1.417 V: 13 25.213 2.058 0.760 0.871 1.000 0.917 CB 1.467 13 residues pruned to eliminate duplicates W: 6 15.309 2.022 0.560 0.880 1.000 1.000 CB 1.573 X: 11 5.332 1.580 0.159 0.450 1.000 0.600 CB 0.969 Y: 10 7.101 1.912 0.965 0.338 0.556 0.444 CB 1.353 10 residues pruned to eliminate duplicates Z: 20 12.243 1.760 0.346 0.499 0.947 0.579 CB 1.253 20 residues pruned to eliminate duplicates Z: 10 8.848 1.927 0.256 0.771 0.889 0.556 CB 1.079 Z: 15 12.528 1.973 0.533 0.424 0.786 0.643 CB 1.524 5 residues pruned to eliminate duplicates Z: 11 10.576 2.082 0.499 0.842 1.000 0.800 CB 0.798 Z: 7 2.104 1.834 0.073 0.322 0.500 0.167 CB 1.062 8 residues pruned to eliminate duplicates Z: 16 6.519 1.786 0.402 0.303 0.733 0.467 CB 1.142 Z: 15 19.520 1.899 0.820 0.839 0.786 0.429 CB 1.434 15 residues pruned to eliminate duplicates Z: 18 19.730 1.978 1.033 0.753 0.706 0.588 CB 1.345 18 residues pruned to eliminate duplicates Z: 9 7.147 1.817 0.452 0.363 0.875 0.250 CB 1.268 9 residues pruned to eliminate duplicates Z: 13 10.008 1.949 0.360 0.425 0.750 0.500 N 1.572 Z: 7 5.145 1.913 0.204 0.465 0.667 0.333 CB 1.418 7 residues pruned to eliminate duplicates Z: 9 4.674 1.574 0.653 0.576 0.625 0.625 CB 0.944 Z: 7 9.203 2.038 0.438 0.538 0.833 0.833 CB 1.483 5 residues pruned to eliminate duplicates Z: 6 2.553 1.826 0.222 0.599 0.600 0.600 CB 0.776 Z: 13 9.945 1.931 0.564 0.399 0.750 0.417 CB 1.409 16 residues pruned to eliminate duplicates Z: 11 7.936 1.732 0.568 0.552 0.800 0.500 CB 1.098 Z: 12 20.764 2.033 0.672 0.895 1.000 0.909 CB 1.320 13 residues pruned to eliminate duplicates Z: 6 8.542 1.882 0.200 0.761 0.800 0.800 CB 1.677 Z: 10 7.567 1.652 0.497 0.521 0.889 0.444 N 1.123 10 residues pruned to eliminate duplicates Z: 7 2.558 1.478 0.316 0.308 0.667 0.333 CB 0.997 Z: 10 7.949 1.969 0.285 0.356 0.778 0.444 O 1.573 Z: 11 11.524 1.870 0.347 0.585 0.900 0.500 CB 1.480 11 residues pruned to eliminate duplicates Z: 6 4.953 1.716 1.414 0.408 0.600 0.400 CB 0.982 Z: 9 6.452 1.773 0.126 0.598 0.750 0.500 CB 1.388 Z: 7 3.413 1.881 0.009 0.294 0.667 0.333 CB 1.386 Z: 7 3.990 1.873 0.522 0.213 0.667 0.333 N 1.203 Z: 12 8.548 1.774 0.467 0.624 0.818 0.364 CB 1.078 12 residues pruned to eliminate duplicates Z: 7 11.857 1.747 0.852 0.850 0.833 0.667 CB 1.330 Z: 6 8.809 2.175 0.232 0.625 0.800 0.800 CB 1.634 Z: 12 6.637 1.813 0.213 0.390 0.727 0.455 O 1.405 12 residues pruned to eliminate duplicates Z: 16 16.182 1.714 0.720 0.769 0.800 0.467 CB 1.396 23 residues pruned to eliminate duplicates Z: 9 7.903 1.990 0.570 0.248 0.750 0.375 N 1.593 9 residues pruned to eliminate duplicates Z: 10 11.834 1.967 0.571 0.426 0.889 0.556 CB 1.551 9 residues pruned to eliminate duplicates Z: 10 7.339 1.905 0.543 0.411 0.778 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 10 10.373 1.681 0.591 0.763 0.889 0.778 O 1.152 Z: 8 7.717 1.817 0.520 0.430 0.857 0.429 N 1.325 Z: 8 4.516 1.678 0.413 0.266 0.714 0.571 N 1.316 Z: 17 13.378 1.764 0.604 0.858 0.938 0.750 CB 0.928 Z: 7 7.881 1.680 0.814 0.770 0.667 0.333 CB 1.248 7 residues pruned to eliminate duplicates Z: 6 5.824 1.734 0.265 0.645 0.800 0.400 N 1.297 Z: 10 9.555 1.755 0.565 0.634 0.778 0.667 CB 1.315 10 residues pruned to eliminate duplicates Z: 7 6.518 2.014 0.260 0.704 0.833 0.833 CB 1.046 6 residues pruned to eliminate duplicates Z: 6 6.248 1.631 0.329 0.575 1.000 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 20 8.971 1.810 0.192 0.487 0.842 0.632 CB 1.147 Z: 18 7.500 1.825 0.406 0.370 0.706 0.529 CB 1.153 21 residues pruned to eliminate duplicates Z: 8 3.094 1.655 0.347 0.301 0.571 0.429 CB 1.145 Z: 7 5.092 1.632 0.128 0.351 1.000 0.500 CB 1.327 Z: 8 12.076 1.998 0.433 0.610 1.000 0.857 CB 1.436 8 residues pruned to eliminate duplicates Z: 10 8.997 1.690 0.540 0.582 0.889 0.556 N 1.198 10 residues pruned to eliminate duplicates Z: 13 9.614 1.865 0.494 0.628 0.833 0.500 O 1.060 13 residues pruned to eliminate duplicates Z: 6 5.004 1.653 0.232 0.403 1.000 0.400 CB 1.218 Z: 15 12.084 1.692 0.605 0.841 0.857 0.500 CB 1.035 15 residues pruned to eliminate duplicates Z: 24 18.473 1.985 0.481 0.780 0.870 0.522 CB 1.177 24 residues pruned to eliminate duplicates Z: 6 3.561 1.906 0.310 0.299 0.600 0.400 CB 1.331 6 residues pruned to eliminate duplicates Z: 16 11.149 1.628 0.385 0.670 0.933 0.733 CB 1.169 14 residues pruned to eliminate duplicates Z: 10 3.846 1.803 0.540 0.231 0.556 0.111 CB 1.137 Z: 7 5.646 1.556 0.733 0.228 0.833 0.333 C 1.409 Z: 8 3.217 1.629 0.466 0.383 0.429 0.143 CB 1.346 Z: 10 7.657 1.867 0.383 0.489 0.778 0.556 CB 1.285 8 residues pruned to eliminate duplicates Z: 9 4.489 1.684 0.067 0.430 0.875 0.500 CB 1.085 Z: 22 7.469 1.720 0.578 0.260 0.667 0.286 CB 1.186 Z: 11 12.409 1.689 0.525 0.880 1.000 0.900 CB 1.104 Z: 6 2.375 1.326 0.508 0.465 0.600 0.400 O 0.917 Z: 8 5.870 1.678 0.261 0.871 1.000 0.714 O 0.765 Z: 9 4.310 1.533 0.027 0.576 0.875 0.750 N 1.028 Z: 6 2.604 1.392 0.732 0.296 0.600 0.400 CB 1.012 Z: 11 13.587 1.857 0.403 0.876 0.900 0.900 O 1.332 Z: 15 7.468 1.660 0.397 0.416 0.714 0.214 CB 1.316 9 residues pruned to eliminate duplicates Z: 9 4.878 1.888 0.105 0.468 0.625 0.500 O 1.366 9 residues pruned to eliminate duplicates Z: 9 4.742 1.784 0.727 0.503 0.750 0.375 CB 0.723 Z: 6 2.979 1.786 0.432 0.496 0.600 0.600 O 0.872 Z: 23 12.885 1.609 0.470 0.789 0.955 0.682 O 0.944 Z: 7 7.013 1.877 0.430 0.507 1.000 0.500 CB 1.059 5 residues pruned to eliminate duplicates Z: 11 6.184 1.943 0.208 0.211 0.800 0.100 CB 1.466 11 residues pruned to eliminate duplicates Z: 6 5.828 1.703 0.348 0.382 1.000 0.600 N 1.287 Z: 9 12.854 1.884 0.723 0.597 0.875 0.750 N 1.459 Z: 9 13.004 1.844 0.840 0.766 0.875 0.625 CB 1.223 Z: 7 2.543 1.941 -0.073 0.249 0.833 0.333 CB 0.925 Z: 6 2.576 1.252 0.643 0.293 0.800 0.400 N 0.883 Z: 6 6.993 1.926 0.162 0.748 0.800 0.800 O 1.399 Z: 8 8.979 1.878 0.269 0.656 0.857 0.571 CB 1.436 8 residues pruned to eliminate duplicates Z: 16 7.264 1.548 0.390 0.398 0.800 0.467 CB 1.213 16 residues pruned to eliminate duplicates Z: 6 3.959 1.433 0.258 0.435 0.800 0.600 N 1.313 Z: 7 3.656 1.607 0.179 0.485 0.667 0.500 CB 1.200 Z: 19 19.598 1.808 0.684 0.903 1.000 0.889 CB 1.082 12 residues pruned to eliminate duplicates Z: 18 8.184 1.724 0.578 0.478 0.706 0.294 CB 1.057 14 residues pruned to eliminate duplicates Z: 13 11.156 2.047 0.364 0.391 0.750 0.583 CB 1.727 13 residues pruned to eliminate duplicates Z: 10 11.191 1.678 0.496 0.741 1.000 0.444 CB 1.197 10 residues pruned to eliminate duplicates Z: 12 10.180 1.649 0.693 0.737 0.818 0.636 CB 1.086 12 residues pruned to eliminate duplicates Z: 9 5.940 1.784 0.372 0.824 0.875 0.875 CB 0.740 Z: 9 5.353 1.791 0.536 0.397 0.625 0.250 CB 1.227 Z: 6 5.828 1.505 0.350 0.606 1.000 0.800 N 1.159 Z: 12 4.794 1.782 0.722 0.217 0.636 0.273 N 1.032 Z: 16 11.703 1.975 0.297 0.716 0.867 0.533 CB 1.120 16 residues pruned to eliminate duplicates 6 1.597 2.062 0.908 0.758 0.800 0.600 CB 0.180 ? Z: 10 5.464 1.872 0.161 0.485 0.889 0.556 CB 0.957 6 residues pruned to eliminate duplicates Z: 10 6.037 1.707 0.318 0.335 1.000 0.444 CB 1.071 Z: 12 7.506 1.800 0.027 0.443 1.000 0.636 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 4.178 1.398 0.997 0.637 0.714 0.714 O 0.697 Z: 9 9.757 1.588 0.630 0.832 0.875 0.625 CB 1.143 8 residues pruned to eliminate duplicates Z: 11 8.058 1.657 0.419 0.550 0.900 0.700 CB 1.147 Z: 10 4.474 1.850 0.744 0.215 0.556 0.333 N 1.164 10 residues pruned to eliminate duplicates 6 1.208 1.412 0.055 0.425 0.400 0.400 CB 0.980 ? Z: 6 2.915 1.743 0.335 0.787 0.800 0.800 CB 0.544 Z: 6 4.372 1.541 0.370 0.356 0.800 0.600 N 1.352 Z: 8 12.511 2.010 0.546 0.820 0.857 0.714 CB 1.346 8 residues pruned to eliminate duplicates Z: 8 8.810 1.745 0.858 0.660 0.857 0.571 CB 1.033 6 residues pruned to eliminate duplicates Z: 24 8.176 1.622 0.388 0.331 0.652 0.304 N 1.397 26 residues pruned to eliminate duplicates Z: 10 7.578 1.901 0.436 0.387 0.778 0.333 CB 1.340 10 residues pruned to eliminate duplicates Z: 7 8.861 1.839 0.755 0.757 0.833 0.667 CB 1.070 Z: 10 9.108 1.782 0.291 0.492 0.889 0.667 N 1.496 6 1.676 1.444 0.242 0.458 0.600 0.400 CB 0.727 ? Z: 16 9.480 1.786 0.318 0.435 0.800 0.533 CB 1.389 13 residues pruned to eliminate duplicates Z: 8 9.840 1.782 0.412 0.805 1.000 0.857 CB 1.133 9 residues pruned to eliminate duplicates Z: 10 17.183 1.788 0.776 0.871 1.000 0.778 N 1.316 19 residues pruned to eliminate duplicates Z: 6 2.831 1.556 0.513 0.313 0.600 0.600 N 1.102 Z: 8 3.447 1.785 0.463 0.204 0.571 0.429 CB 1.240 Z: 14 15.986 1.837 0.598 0.800 0.923 0.692 CB 1.258 14 residues pruned to eliminate duplicates Z: 16 17.750 2.044 0.420 0.784 1.000 0.867 CB 1.230 16 residues pruned to eliminate duplicates Z: 11 17.404 1.866 0.550 0.917 1.000 1.000 O 1.343 16 residues pruned to eliminate duplicates Z: 6 7.413 1.744 0.441 0.656 0.800 0.200 CB 1.427 6 residues pruned to eliminate duplicates Z: 10 5.019 1.651 0.368 0.262 0.778 0.556 CB 1.250 Z: 7 3.438 1.641 0.632 0.390 0.500 0.167 N 1.178 Z: 16 11.447 1.665 0.447 0.840 0.867 0.600 CB 1.056 16 residues pruned to eliminate duplicates Z: 15 7.896 1.880 0.413 0.357 0.643 0.500 CB 1.443 20 residues pruned to eliminate duplicates Z: 11 5.480 1.768 0.228 0.444 0.800 0.500 CB 1.057 Z: 7 3.334 1.372 0.558 0.294 0.833 0.167 CB 0.962 Z: 6 5.406 1.585 0.555 0.733 1.000 0.600 CB 0.795 Z: 9 7.136 1.805 0.317 0.637 0.750 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 6 4.747 1.837 0.870 0.335 0.600 0.400 CB 1.233 Z: 6 2.593 1.364 0.393 0.379 1.000 0.400 CB 0.695 Z: 8 5.764 1.516 0.498 0.298 1.000 0.429 CB 1.203 Z: 10 5.798 1.642 0.356 0.405 0.667 0.333 N 1.438 Z: 8 18.043 1.696 0.947 0.874 1.000 0.714 CB 1.503 7 residues pruned to eliminate duplicates Z: 7 11.735 1.901 0.898 0.654 0.833 0.667 O 1.380 Z: 6 5.328 1.702 0.153 0.737 0.800 0.600 CB 1.227 Z: 16 6.096 1.902 0.359 0.497 0.733 0.533 CB 0.833 15 residues pruned to eliminate duplicates Z: 8 7.168 1.627 0.064 0.679 1.000 0.714 O 1.328 Z: 6 4.180 1.779 0.768 0.314 0.600 0.200 CB 1.217 Z: 8 11.854 1.715 0.826 0.888 0.857 0.857 CB 1.203 8 residues pruned to eliminate duplicates 6 1.472 1.266 0.904 0.300 0.600 0.400 N 0.569 ? Z: 17 12.409 1.881 0.598 0.392 0.812 0.500 N 1.425 22 residues pruned to eliminate duplicates Z: 10 5.101 1.656 0.708 0.335 0.667 0.556 O 1.080 Z: 8 8.894 1.831 0.526 0.598 1.000 0.714 CB 1.096 Z: 7 3.101 1.782 -0.335 0.474 0.833 0.500 N 1.316 Z: 13 5.400 1.615 0.368 0.311 0.667 0.500 CB 1.305 10 residues pruned to eliminate duplicates Z: 8 5.388 1.914 0.064 0.769 0.714 0.429 CB 1.102 8 residues pruned to eliminate duplicates Z: 8 7.995 1.739 0.460 0.850 0.857 0.714 CB 1.029 Z: 14 14.741 1.985 0.487 0.566 0.923 0.692 CB 1.407 14 residues pruned to eliminate duplicates Z: 9 2.869 1.859 0.010 0.382 0.625 0.500 CB 0.980 18 residues pruned to eliminate duplicates Z: 18 16.122 1.905 1.080 0.656 0.765 0.471 CB 1.116 18 residues pruned to eliminate duplicates Z: 7 2.990 1.598 0.945 0.443 0.500 0.333 N 0.833 Z: 9 3.133 1.702 0.288 0.311 0.625 0.250 CB 0.997 Z: 7 4.580 1.772 0.263 0.691 0.833 0.333 CB 0.843 Z: 16 7.864 1.838 0.189 0.432 0.933 0.533 CB 1.068 Z: 7 5.061 2.014 0.222 0.345 0.667 0.333 CB 1.490 7 residues pruned to eliminate duplicates Z: 9 3.940 1.659 0.325 0.475 0.625 0.500 CB 1.040 Z: 12 5.522 1.665 0.326 0.327 0.818 0.273 CB 1.114 Z: 11 8.329 1.574 0.491 0.852 0.900 0.500 CB 0.923 Z: 8 5.110 1.671 0.470 0.485 0.714 0.571 CB 1.118 Z: 8 4.717 1.804 0.344 0.507 1.000 0.857 CB 0.730 Z: 10 4.464 1.860 -0.010 0.264 0.667 0.667 CB 1.585 3 residues pruned to eliminate duplicates Z: 6 2.734 1.137 0.082 0.652 1.000 0.800 N 0.863 Z: 6 4.383 1.468 0.005 0.760 1.000 0.800 CB 1.054 Z: 15 6.929 1.727 0.940 0.221 0.571 0.143 N 1.341 Z: 19 11.416 1.868 0.519 0.538 0.778 0.333 CB 1.175 18 residues pruned to eliminate duplicates Z: 12 9.497 1.902 0.629 0.225 0.818 0.545 CB 1.559 12 residues pruned to eliminate duplicates Z: 8 13.794 1.819 0.580 0.822 1.000 0.571 CB 1.373 7 residues pruned to eliminate duplicates Z: 12 7.167 1.828 0.388 0.394 0.727 0.455 CB 1.310 Z: 9 4.087 1.605 0.029 0.273 0.875 0.500 CB 1.293 Z: 12 9.767 1.925 0.300 0.624 0.818 0.636 O 1.280 12 residues pruned to eliminate duplicates Z: 16 25.308 2.067 0.928 0.775 0.867 0.600 O 1.484 16 residues pruned to eliminate duplicates Z: 7 4.419 1.750 0.036 0.373 0.833 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 6 5.582 1.746 -0.047 0.566 1.000 1.000 N 1.406 5 residues pruned to eliminate duplicates Z: 19 9.151 1.809 0.292 0.419 0.944 0.556 CB 1.063 16 residues pruned to eliminate duplicates Z: 8 2.898 1.519 0.354 0.383 0.571 0.429 CB 1.055 Z: 7 4.038 1.652 0.360 0.701 0.500 0.500 O 1.222 Z: 13 6.908 1.568 0.240 0.607 0.750 0.333 CB 1.235 Z: 25 8.461 1.641 0.565 0.486 0.667 0.250 CB 1.024 25 residues pruned to eliminate duplicates Z: 12 7.398 1.776 0.082 0.447 0.818 0.545 CB 1.497 12 residues pruned to eliminate duplicates Z: 6 4.011 1.882 0.407 0.221 0.800 0.200 CB 1.174 Z: 8 4.946 1.165 0.961 0.660 0.857 0.714 N 0.822 Z: 7 14.129 1.731 1.017 0.865 0.833 0.833 N 1.452 8 residues pruned to eliminate duplicates Z: 8 5.070 1.404 0.631 0.419 0.857 0.571 N 1.062 Z: 9 5.997 1.683 0.602 0.518 0.875 0.625 CB 0.883 Z: 6 4.782 1.347 0.478 0.819 1.000 1.000 CB 0.814 Z: 11 4.469 1.729 0.281 0.278 0.800 0.300 N 1.025 12 residues pruned to eliminate duplicates Z: 21 11.445 1.728 0.498 0.558 0.850 0.350 CB 1.100 29 residues pruned to eliminate duplicates Z: 6 3.924 1.409 1.050 0.593 0.600 0.600 CB 0.927 Z: 7 4.319 1.397 0.562 0.309 0.833 0.333 N 1.198 6 1.302 1.405 0.680 0.360 0.600 0.400 O 0.478 ? Z: 8 4.653 1.558 0.499 0.599 1.000 0.714 CB 0.685 Z: 6 2.736 2.031 0.438 0.682 0.800 0.800 CB 0.443 Z: 11 6.321 1.798 0.304 0.408 0.900 0.400 CB 1.042 17 residues pruned to eliminate duplicates Z: 9 7.193 1.693 0.238 0.676 0.750 0.500 CB 1.376 8 residues pruned to eliminate duplicates Z: 11 3.349 1.630 0.661 0.128 0.500 0.000 CB 1.245 Z: 9 8.653 1.984 0.439 0.309 0.875 0.750 CB 1.513 9 residues pruned to eliminate duplicates 6 1.476 1.494 0.112 0.295 0.600 0.600 CB 0.833 ? Z: 7 5.278 1.454 0.730 0.339 0.833 0.500 N 1.225 Z: 16 11.545 1.857 0.585 0.777 0.667 0.267 CB 1.190 16 residues pruned to eliminate duplicates Z: 8 6.112 1.756 0.284 0.582 1.000 0.571 CB 0.946 Z: 12 3.752 1.658 0.257 0.295 0.727 0.455 CB 0.938 Z: 8 2.516 1.506 0.443 0.133 0.571 0.571 N 1.209 Z: 9 2.462 1.589 0.303 0.180 0.500 0.375 CB 1.236 Z: 6 2.945 1.457 0.236 0.622 0.800 0.400 N 0.815 Z: 7 2.724 1.162 0.557 0.671 1.000 0.667 O 0.525 Z: 12 5.422 1.648 0.442 0.308 0.727 0.273 CB 1.170 12 residues pruned to eliminate duplicates 6 1.969 1.211 0.605 0.694 0.800 0.600 CB 0.474 ? Z: 10 6.380 1.720 0.179 0.404 0.889 0.333 N 1.305 9 residues pruned to eliminate duplicates Z: 8 12.775 2.120 1.152 0.626 0.857 0.571 CB 1.097 8 residues pruned to eliminate duplicates Z: 18 10.514 1.585 0.491 0.571 0.824 0.353 CB 1.224 18 residues pruned to eliminate duplicates 8 1.697 1.370 0.524 0.343 0.429 0.429 N 0.850 ? Z: 10 3.154 1.793 0.378 0.219 0.556 0.222 CB 1.065 Z: 7 8.770 1.643 0.935 0.598 0.833 0.667 CB 1.231 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 12.419 1.670 0.367 0.780 0.923 0.615 CB 1.276 14 residues pruned to eliminate duplicates Z: 6 5.694 1.874 0.114 0.643 0.800 0.400 N 1.335 6 residues pruned to eliminate duplicates Z: 8 10.879 1.996 0.234 0.744 0.857 0.571 O 1.565 8 residues pruned to eliminate duplicates Z: 12 7.772 1.685 0.080 0.699 0.818 0.636 O 1.312 12 residues pruned to eliminate duplicates Z: 12 7.742 1.779 0.061 0.555 0.818 0.364 N 1.434 12 residues pruned to eliminate duplicates Z: 29 10.544 1.857 0.330 0.346 0.750 0.357 N 1.272 15 residues pruned to eliminate duplicates Z: 9 12.899 1.797 0.408 0.774 1.000 0.500 O 1.415 9 residues pruned to eliminate duplicates Z: 11 9.997 1.911 0.397 0.477 0.800 0.400 O 1.514 11 residues pruned to eliminate duplicates Z: 7 4.073 1.972 0.495 0.422 0.667 0.167 CB 0.917 Z: 6 2.087 1.382 0.736 0.377 0.800 0.600 N 0.554 6 residues pruned to eliminate duplicates Z: 6 6.202 1.750 0.725 0.348 0.800 0.200 O 1.355 5 residues pruned to eliminate duplicates Z: 11 11.458 1.566 0.600 0.671 1.000 0.600 CB 1.235 11 residues pruned to eliminate duplicates Z: 18 14.054 1.686 0.530 0.710 0.824 0.471 CB 1.326 18 residues pruned to eliminate duplicates Z: 15 5.013 1.560 0.504 0.305 0.714 0.571 CB 0.992 15 residues pruned to eliminate duplicates Z: 16 12.642 1.758 0.506 0.489 0.867 0.600 CB 1.439 16 residues pruned to eliminate duplicates Z: 11 8.437 1.816 0.603 0.398 0.700 0.500 CB 1.457 11 residues pruned to eliminate duplicates Z: 18 7.843 1.724 0.617 0.306 0.647 0.412 CB 1.309 18 residues pruned to eliminate duplicates Z: 14 7.633 1.813 0.228 0.435 0.769 0.615 CB 1.323 14 residues pruned to eliminate duplicates Z: 19 14.318 1.741 0.546 0.667 0.833 0.444 CB 1.289 19 residues pruned to eliminate duplicates Z: 27 14.695 1.712 0.454 0.544 0.808 0.462 CB 1.372 16 residues pruned to eliminate duplicates Z: 16 20.083 1.819 0.536 0.851 0.933 0.400 CB 1.472 16 residues pruned to eliminate duplicates Z: 24 11.249 1.832 0.423 0.397 0.696 0.348 CB 1.442 24 residues pruned to eliminate duplicates Z: 13 6.373 1.722 0.522 0.368 0.583 0.500 CB 1.386 13 residues pruned to eliminate duplicates Z: 13 14.249 1.840 0.657 0.544 0.917 0.667 CB 1.411 13 residues pruned to eliminate duplicates Z: 15 8.813 1.671 0.416 0.460 0.786 0.571 CB 1.319 15 residues pruned to eliminate duplicates Z: 16 7.273 1.668 0.619 0.344 0.733 0.333 CB 1.123 16 residues pruned to eliminate duplicates Z: 9 4.916 1.715 0.130 0.328 0.875 0.500 N 1.238 Z: 6 8.309 1.982 0.306 0.494 1.000 1.000 O 1.443 Z: 7 5.581 1.147 0.698 0.841 1.000 0.333 N 0.872 Z: 7 2.530 1.027 0.693 0.838 0.833 0.667 N 0.533 7 residues pruned to eliminate duplicates Z: 6 4.270 1.254 0.538 0.848 0.800 0.800 N 0.918 6 residues pruned to eliminate duplicates Z: 15 9.052 1.866 0.204 0.502 0.714 0.429 CB 1.505 12 residues pruned to eliminate duplicates Z: 6 3.859 1.575 0.266 0.251 1.000 0.400 CA 1.153 6 residues pruned to eliminate duplicates Z: 12 9.819 1.956 0.147 0.529 0.909 0.636 CB 1.410 13 residues pruned to eliminate duplicates Z: 13 9.175 1.880 0.184 0.490 0.917 0.500 CB 1.310 13 residues pruned to eliminate duplicates Z: 10 10.734 1.976 0.264 0.698 0.889 0.667 CB 1.346 12 residues pruned to eliminate duplicates Z: 13 5.037 1.405 0.647 0.295 0.667 0.500 CB 1.186 15 residues pruned to eliminate duplicates Z: 7 6.036 1.563 0.734 0.400 0.833 0.667 O 1.213 7 residues pruned to eliminate duplicates Z: 7 8.138 2.002 -0.067 0.597 1.000 0.833 CB 1.623 6 residues pruned to eliminate duplicates Z: 6 9.354 2.112 0.482 0.648 0.800 0.600 CB 1.456 6 residues pruned to eliminate duplicates Z: 7 4.389 1.992 0.525 0.326 0.500 0.500 N 1.428 7 residues pruned to eliminate duplicates Z: 9 7.184 2.059 0.630 0.221 0.625 0.500 CB 1.678 9 residues pruned to eliminate duplicates Z: 14 9.153 1.819 0.581 0.425 0.692 0.308 CB 1.377 14 residues pruned to eliminate duplicates Z: 8 8.342 2.053 0.404 0.344 0.857 0.714 CB 1.512 8 residues pruned to eliminate duplicates Z: 13 9.500 1.897 0.550 0.263 0.917 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 15 10.794 1.920 0.482 0.266 0.929 0.429 CB 1.426 15 residues pruned to eliminate duplicates Z: 12 8.911 1.832 0.426 0.373 0.818 0.545 CB 1.440 12 residues pruned to eliminate duplicates Z: 14 9.662 1.814 0.603 0.259 0.846 0.308 CB 1.436 14 residues pruned to eliminate duplicates Z: 15 6.458 1.883 0.482 0.234 0.643 0.357 CB 1.311 15 residues pruned to eliminate duplicates Z: 22 8.916 1.856 0.327 0.251 0.667 0.190 CB 1.578 22 residues pruned to eliminate duplicates Z: 22 9.726 1.754 0.311 0.248 0.905 0.381 CB 1.364 22 residues pruned to eliminate duplicates Z: 22 7.448 1.763 0.569 0.235 0.667 0.333 CB 1.198 22 residues pruned to eliminate duplicates Z: 9 4.164 1.738 0.279 0.432 0.625 0.250 CB 1.137 Z: 8 5.057 1.682 0.588 0.563 0.571 0.286 CB 1.178 11 residues pruned to eliminate duplicates Z: 14 7.710 1.529 0.297 0.527 0.923 0.462 CB 1.138 4 residues pruned to eliminate duplicates Z: 9 7.288 1.644 0.564 0.658 0.875 0.500 CB 0.989 9 residues pruned to eliminate duplicates Z: 12 5.615 1.691 0.205 0.586 0.818 0.636 CB 0.936 12 residues pruned to eliminate duplicates Z: 7 5.064 1.759 0.225 0.558 0.667 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 11 6.920 1.789 0.295 0.575 0.700 0.500 CB 1.255 11 residues pruned to eliminate duplicates Z: 17 7.784 1.725 0.250 0.609 0.812 0.500 CB 1.002 17 residues pruned to eliminate duplicates Z: 22 12.272 1.744 0.579 0.554 0.810 0.619 CB 1.139 22 residues pruned to eliminate duplicates Z: 16 14.205 1.694 0.442 0.795 0.933 0.667 O 1.242 12 residues pruned to eliminate duplicates Z: 14 15.293 1.736 0.503 0.911 1.000 0.846 O 1.153 14 residues pruned to eliminate duplicates Z: 14 15.027 1.727 0.494 0.875 1.000 0.769 O 1.175 14 residues pruned to eliminate duplicates Z: 22 13.130 1.748 0.562 0.605 0.810 0.571 CB 1.173 22 residues pruned to eliminate duplicates Z: 17 18.024 1.641 0.529 0.853 1.000 0.688 O 1.327 16 residues pruned to eliminate duplicates Z: 14 13.471 1.695 0.521 0.808 0.923 0.769 O 1.200 14 residues pruned to eliminate duplicates Z: 26 11.936 1.734 0.408 0.534 0.760 0.440 CB 1.244 26 residues pruned to eliminate duplicates Z: 11 6.836 2.024 -0.062 0.410 0.900 0.300 CB 1.391 11 residues pruned to eliminate duplicates Z: 14 7.929 2.027 0.400 0.458 0.615 0.385 CB 1.315 14 residues pruned to eliminate duplicates Z: 20 13.436 1.958 0.394 0.527 0.842 0.421 CB 1.305 20 residues pruned to eliminate duplicates Z: 14 7.684 2.098 0.383 0.441 0.692 0.231 CB 1.128 14 residues pruned to eliminate duplicates Z: 27 16.522 1.981 0.322 0.506 0.808 0.269 CB 1.524 27 residues pruned to eliminate duplicates Z: 22 24.897 2.022 0.620 0.827 0.952 0.714 CB 1.312 22 residues pruned to eliminate duplicates Z: 16 13.660 2.030 0.653 0.445 0.733 0.133 CB 1.517 16 residues pruned to eliminate duplicates Z: 15 11.503 2.121 0.273 0.615 0.857 0.357 CB 1.191 15 residues pruned to eliminate duplicates Z: 23 19.415 2.014 0.577 0.600 0.864 0.364 CB 1.372 23 residues pruned to eliminate duplicates Z: 15 14.338 2.141 0.473 0.716 0.857 0.429 CB 1.166 15 residues pruned to eliminate duplicates Z: 19 26.324 2.146 0.739 0.802 0.944 0.778 CB 1.351 19 residues pruned to eliminate duplicates Z: 14 17.671 2.083 0.612 0.733 0.846 0.538 CB 1.399 14 residues pruned to eliminate duplicates Z: 21 14.851 2.062 0.569 0.659 0.800 0.450 CB 1.107 21 residues pruned to eliminate duplicates Z: 21 14.274 2.027 0.527 0.579 0.750 0.300 CB 1.275 21 residues pruned to eliminate duplicates Z: 13 21.197 2.045 1.031 0.731 0.833 0.500 CB 1.436 13 residues pruned to eliminate duplicates Z: 35 21.343 1.929 0.484 0.600 0.853 0.588 CB 1.363 35 residues pruned to eliminate duplicates Z: 19 21.230 2.109 0.680 0.798 0.833 0.500 CB 1.305 19 residues pruned to eliminate duplicates Z: 47 20.451 1.957 0.540 0.499 0.848 0.457 CB 1.182 59 residues pruned to eliminate duplicates Z: 18 27.378 2.163 0.757 0.826 0.941 0.471 CB 1.401 18 residues pruned to eliminate duplicates Z: 23 18.499 2.090 0.661 0.666 0.818 0.318 CB 1.191 23 residues pruned to eliminate duplicates Z: 20 17.426 2.003 0.767 0.587 0.842 0.368 CB 1.233 20 residues pruned to eliminate duplicates Z: 16 17.688 2.062 0.782 0.652 0.867 0.533 CB 1.245 16 residues pruned to eliminate duplicates Z: 24 17.414 1.897 0.589 0.580 0.739 0.522 CB 1.510 24 residues pruned to eliminate duplicates Z: 8 5.362 1.909 0.422 0.343 0.571 0.286 N 1.550 Z: 9 8.248 1.839 0.476 0.461 0.875 0.375 CB 1.278 Z: 10 7.567 1.783 0.528 0.754 0.778 0.333 CB 0.949 Z: 9 16.413 1.913 0.765 0.805 1.000 0.750 CB 1.317 19 residues pruned to eliminate duplicates Z: 10 11.712 1.865 0.578 0.721 0.889 0.444 CB 1.223 Z: 9 14.740 1.935 0.842 0.673 0.875 0.375 CB 1.425 19 residues pruned to eliminate duplicates Z: 10 10.147 1.867 0.474 0.770 0.889 0.444 CB 1.089 10 residues pruned to eliminate duplicates Z: 9 16.550 1.887 0.779 0.824 1.000 0.875 CB 1.316 9 residues pruned to eliminate duplicates Z: 9 16.493 1.860 0.826 0.888 1.000 0.750 CB 1.237 9 residues pruned to eliminate duplicates Z: 7 3.917 1.784 0.169 0.358 0.667 0.500 CB 1.340 Z: 18 10.821 1.592 0.711 0.693 0.706 0.588 CB 1.145 18 residues pruned to eliminate duplicates Z: 16 8.356 1.737 0.638 0.272 0.800 0.333 CB 1.228 23 residues pruned to eliminate duplicates Z: 12 6.616 1.832 0.237 0.499 0.727 0.545 CB 1.211 12 residues pruned to eliminate duplicates Z: 10 12.427 1.840 0.642 0.579 0.889 0.333 CB 1.429 10 residues pruned to eliminate duplicates Z: 14 8.620 1.864 0.434 0.412 0.769 0.231 CB 1.276 14 residues pruned to eliminate duplicates Z: 16 9.585 1.910 0.343 0.345 0.800 0.467 N 1.427 16 residues pruned to eliminate duplicates Z: 16 18.815 2.019 0.584 0.820 0.800 0.667 O 1.437 18 residues pruned to eliminate duplicates Z: 13 22.335 2.105 0.904 0.771 0.750 0.583 CB 1.688 12 residues pruned to eliminate duplicates Z: 16 32.415 2.133 0.833 0.868 0.933 0.800 CB 1.677 16 residues pruned to eliminate duplicates Z: 15 25.604 2.021 1.034 0.774 1.000 0.500 N 1.307 15 residues pruned to eliminate duplicates Z: 16 20.460 1.994 0.749 0.747 0.933 0.333 CB 1.302 16 residues pruned to eliminate duplicates Z: 20 28.671 2.013 1.049 0.747 0.895 0.368 CB 1.430 18 residues pruned to eliminate duplicates Z: 16 35.355 2.100 1.009 0.872 1.000 0.800 CB 1.577 16 residues pruned to eliminate duplicates Z: 14 27.372 2.080 0.924 0.808 0.923 0.692 CB 1.571 14 residues pruned to eliminate duplicates Z: 15 27.882 2.133 0.834 0.756 0.929 0.571 CB 1.633 15 residues pruned to eliminate duplicates Z: 20 24.556 2.001 0.872 0.765 0.789 0.316 CB 1.506 20 residues pruned to eliminate duplicates Z: 19 19.699 2.044 0.957 0.707 0.722 0.278 CB 1.331 19 residues pruned to eliminate duplicates Z: 15 29.444 2.052 1.205 0.746 0.857 0.571 N 1.629 15 residues pruned to eliminate duplicates Z: 13 17.898 1.894 0.755 0.826 0.833 0.583 CB 1.407 9 residues pruned to eliminate duplicates Z: 18 24.610 1.912 0.931 0.819 0.882 0.647 CB 1.389 18 residues pruned to eliminate duplicates Z: 23 25.786 2.006 0.800 0.781 0.818 0.727 CB 1.453 24 residues pruned to eliminate duplicates Z: 12 8.791 1.849 0.629 0.676 0.636 0.455 CB 1.175 12 residues pruned to eliminate duplicates Z: 18 24.958 2.048 1.183 0.623 0.824 0.529 CB 1.464 18 residues pruned to eliminate duplicates Z: 11 6.465 1.810 0.212 0.542 0.900 0.200 CB 0.993 11 residues pruned to eliminate duplicates Z: 13 7.960 1.776 0.598 0.377 0.750 0.333 CB 1.232 13 residues pruned to eliminate duplicates Z: 6 7.288 1.913 0.269 0.591 1.000 0.400 N 1.231 6 residues pruned to eliminate duplicates Z: 8 6.169 1.849 0.364 0.554 0.714 0.143 CB 1.228 8 residues pruned to eliminate duplicates Z: 11 8.762 1.945 0.421 0.425 0.800 0.300 CB 1.356 11 residues pruned to eliminate duplicates Z: 15 7.877 1.824 0.633 0.419 0.571 0.143 CB 1.346 15 residues pruned to eliminate duplicates Z: 12 9.088 1.864 0.518 0.431 0.818 0.273 CB 1.271 14 residues pruned to eliminate duplicates Z: 8 10.937 1.686 0.780 0.722 0.857 0.571 CB 1.315 8 residues pruned to eliminate duplicates Z: 16 9.775 1.738 0.534 0.400 0.800 0.267 CB 1.316 23 residues pruned to eliminate duplicates Z: 9 6.310 1.478 0.682 0.613 0.625 0.125 N 1.290 9 residues pruned to eliminate duplicates Z: 6 6.986 1.520 0.826 0.711 0.800 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 14 6.826 1.685 0.305 0.443 0.769 0.385 CB 1.187 12 residues pruned to eliminate duplicates Z: 6 2.368 1.487 -0.148 0.710 0.800 0.800 O 0.864 6 residues pruned to eliminate duplicates Z: 15 7.488 1.831 0.112 0.478 0.786 0.357 CB 1.278 15 residues pruned to eliminate duplicates Z: 13 8.163 1.780 0.381 0.482 0.667 0.500 N 1.464 Z: 8 3.155 1.633 1.183 0.707 0.714 0.571 CB 0.388 12 residues pruned to eliminate duplicates Z: 13 7.527 1.619 0.616 0.683 0.750 0.500 CB 0.936 21 residues pruned to eliminate duplicates Z: 14 12.282 1.615 0.748 0.781 0.923 0.769 CB 1.021 13 residues pruned to eliminate duplicates Z: 11 14.241 1.851 0.595 0.846 1.000 0.600 CB 1.133 11 residues pruned to eliminate duplicates Z: 17 12.270 1.657 0.633 0.732 0.812 0.438 CB 1.133 14 residues pruned to eliminate duplicates Z: 9 6.201 1.550 0.708 0.596 0.750 0.375 O 1.007 9 residues pruned to eliminate duplicates Z: 16 4.205 1.631 0.381 0.140 0.600 0.333 CB 1.254 16 residues pruned to eliminate duplicates Z: 12 4.366 1.718 0.392 0.341 0.727 0.182 CB 0.900 9 residues pruned to eliminate duplicates Z: 7 5.686 1.466 0.830 0.504 0.833 0.667 CB 1.035 7 residues pruned to eliminate duplicates Z: 11 6.385 1.888 0.259 0.321 0.800 0.400 CB 1.293 11 residues pruned to eliminate duplicates Z: 15 7.185 1.882 0.298 0.277 0.714 0.429 N 1.417 15 residues pruned to eliminate duplicates Z: 20 7.142 1.813 0.247 0.283 0.737 0.474 CB 1.257 20 residues pruned to eliminate duplicates Z: 17 7.924 1.870 0.227 0.313 0.812 0.438 CB 1.307 17 residues pruned to eliminate duplicates Z: 17 9.342 1.868 0.321 0.377 0.875 0.562 CB 1.234 17 residues pruned to eliminate duplicates Z: 8 5.773 1.776 0.337 0.477 0.857 0.571 CB 1.098 3 residues pruned to eliminate duplicates Z: 11 4.859 1.574 0.646 0.803 0.900 0.600 CB 0.506 9 residues pruned to eliminate duplicates Z: 9 3.420 1.533 0.264 0.565 0.875 0.375 CB 0.670 9 residues pruned to eliminate duplicates Z: 16 4.569 1.670 0.388 0.229 0.667 0.133 CB 1.048 6 residues pruned to eliminate duplicates Z: 6 5.554 1.567 0.901 0.442 1.000 0.600 N 0.885 Z: 6 3.555 1.363 0.904 0.438 0.800 0.400 O 0.816 6 residues pruned to eliminate duplicates Z: 12 10.855 1.844 0.492 0.689 0.818 0.727 O 1.223 13 residues pruned to eliminate duplicates Z: 13 14.258 1.801 0.858 0.679 0.917 0.667 O 1.138 12 residues pruned to eliminate duplicates Z: 9 13.364 1.991 0.819 0.791 0.750 0.625 CB 1.347 9 residues pruned to eliminate duplicates Z: 9 9.029 1.956 0.495 0.610 0.625 0.125 O 1.573 9 residues pruned to eliminate duplicates Z: 15 13.413 1.905 0.635 0.514 0.786 0.500 CB 1.445 15 residues pruned to eliminate duplicates Z: 7 4.557 1.813 0.424 0.499 0.500 0.167 N 1.444 7 residues pruned to eliminate duplicates Z: 20 12.843 1.857 0.524 0.482 0.895 0.474 CB 1.185 36 residues pruned to eliminate duplicates Z: 12 12.734 1.844 0.362 0.733 0.909 0.364 CB 1.364 Z: 11 16.978 1.863 0.633 0.826 1.000 0.500 CB 1.331 12 residues pruned to eliminate duplicates Z: 11 17.968 1.810 0.847 0.873 1.000 0.700 O 1.238 11 residues pruned to eliminate duplicates Z: 11 15.370 1.866 0.538 0.835 1.000 0.500 O 1.269 11 residues pruned to eliminate duplicates 6 1.972 1.263 0.615 0.264 0.600 0.400 CB 0.943 ? Z: 6 2.722 1.516 0.623 0.270 0.800 0.800 CB 0.803 Z: 8 7.736 1.570 0.653 0.603 0.857 0.571 N 1.191 23 residues pruned to eliminate duplicates Z: 7 5.643 1.591 0.417 0.291 1.000 0.333 CB 1.292 Z: 6 4.748 1.461 0.590 0.417 1.000 0.800 CA 0.997 Z: 7 4.197 1.671 0.385 0.201 0.833 0.333 O 1.267 Z: 10 6.327 1.874 0.150 0.822 0.778 0.556 CB 0.952 11 residues pruned to eliminate duplicates Z: 13 10.487 1.997 0.312 0.811 0.917 0.750 CB 0.962 13 residues pruned to eliminate duplicates Z: 16 9.214 1.988 0.209 0.572 0.867 0.733 CB 1.065 16 residues pruned to eliminate duplicates Z: 16 12.374 1.934 0.579 0.760 0.867 0.467 CB 0.958 14 residues pruned to eliminate duplicates Z: 12 16.200 2.038 0.445 0.895 1.000 0.909 CB 1.189 15 residues pruned to eliminate duplicates Z: 14 12.626 1.954 0.650 0.818 0.923 0.769 CB 0.893 14 residues pruned to eliminate duplicates Z: 18 10.752 1.807 0.439 0.590 0.941 0.647 CB 0.978 15 residues pruned to eliminate duplicates Z: 13 12.227 2.020 0.541 0.809 0.917 0.750 CB 0.945 13 residues pruned to eliminate duplicates Z: 26 10.526 1.908 0.334 0.469 0.800 0.480 CB 1.066 26 residues pruned to eliminate duplicates Z: 16 10.068 1.965 0.368 0.510 0.933 0.600 CB 1.026 16 residues pruned to eliminate duplicates Z: 17 10.086 1.948 0.349 0.555 0.875 0.562 CB 1.039 17 residues pruned to eliminate duplicates Z: 14 9.899 1.928 0.336 0.651 0.923 0.692 CB 1.004 14 residues pruned to eliminate duplicates Z: 24 8.059 1.747 0.593 0.354 0.739 0.348 CB 0.956 24 residues pruned to eliminate duplicates Z: 19 9.363 1.818 0.384 0.488 0.778 0.333 CB 1.142 19 residues pruned to eliminate duplicates Z: 16 8.185 1.927 0.338 0.468 0.867 0.467 CB 0.977 16 residues pruned to eliminate duplicates Z: 10 3.844 1.754 -0.085 0.332 1.000 0.667 CB 0.959 10 residues pruned to eliminate duplicates Z: 25 7.157 1.749 0.245 0.266 0.750 0.208 CB 1.168 41 residues pruned to eliminate duplicates Z: 23 8.421 1.848 0.400 0.437 0.773 0.318 CB 0.959 23 residues pruned to eliminate duplicates Z: 14 5.332 1.853 0.198 0.279 0.769 0.385 CB 1.112 14 residues pruned to eliminate duplicates Z: 7 2.850 1.752 -0.026 0.366 0.833 0.500 CB 0.945 7 residues pruned to eliminate duplicates Z: 15 6.332 1.808 0.390 0.293 0.643 0.286 CB 1.322 15 residues pruned to eliminate duplicates Z: 28 12.365 1.918 0.490 0.485 0.815 0.481 CB 1.038 28 residues pruned to eliminate duplicates Z: 9 8.709 1.901 0.665 0.334 0.750 0.375 CB 1.556 Z: 6 3.697 1.924 0.657 0.189 0.800 0.400 CB 0.942 7 residues pruned to eliminate duplicates Z: 6 3.379 1.609 0.810 0.269 0.800 0.800 O 0.844 7 residues pruned to eliminate duplicates Z: 12 15.381 1.908 0.573 0.820 0.909 0.818 CB 1.289 10 residues pruned to eliminate duplicates Z: 8 6.217 1.845 0.363 0.683 0.857 0.429 CB 0.921 8 residues pruned to eliminate duplicates Z: 17 8.456 1.993 0.302 0.364 0.625 0.562 CB 1.508 17 residues pruned to eliminate duplicates Z: 8 15.450 2.023 0.474 0.768 1.000 0.571 CB 1.545 8 residues pruned to eliminate duplicates Z: 9 13.438 1.994 0.394 0.808 0.875 0.625 N 1.493 9 residues pruned to eliminate duplicates Z: 10 9.797 1.844 0.502 0.617 0.778 0.444 CB 1.357 10 residues pruned to eliminate duplicates Z: 16 17.988 2.085 0.377 0.594 0.933 0.733 CB 1.585 18 residues pruned to eliminate duplicates Z: 11 19.676 1.967 0.766 0.848 0.900 0.900 CB 1.477 18 residues pruned to eliminate duplicates Z: 11 19.264 1.929 0.678 0.840 1.000 1.000 CB 1.405 11 residues pruned to eliminate duplicates Z: 9 11.428 1.734 0.597 0.754 0.875 0.750 O 1.330 9 residues pruned to eliminate duplicates Z: 18 15.844 2.013 0.372 0.541 0.882 0.529 CB 1.516 18 residues pruned to eliminate duplicates Z: 11 12.876 1.837 0.550 0.688 1.000 0.800 CB 1.204 11 residues pruned to eliminate duplicates Z: 17 12.024 2.021 0.354 0.499 0.750 0.500 CB 1.466 16 residues pruned to eliminate duplicates Z: 6 5.699 1.859 0.151 0.347 0.800 0.400 O 1.757 6 residues pruned to eliminate duplicates Z: 17 12.700 2.061 0.494 0.424 0.812 0.562 CB 1.374 17 residues pruned to eliminate duplicates Z: 16 5.691 1.640 0.185 0.381 0.733 0.267 CB 1.170 Z: 6 4.479 1.331 1.252 0.714 0.600 0.200 CA 0.917 6 residues pruned to eliminate duplicates Z: 10 4.598 1.827 -0.030 0.420 0.667 0.222 N 1.410 10 residues pruned to eliminate duplicates Z: 7 3.562 1.809 0.044 0.298 0.833 0.167 CB 1.157 7 residues pruned to eliminate duplicates Z: 11 7.028 1.885 0.323 0.403 0.800 0.300 CB 1.233 11 residues pruned to eliminate duplicates Z: 14 7.229 2.000 0.153 0.304 0.769 0.462 CB 1.406 15 residues pruned to eliminate duplicates Z: 9 5.655 1.859 0.427 0.481 0.750 0.500 CB 1.024 9 residues pruned to eliminate duplicates Z: 14 9.903 1.988 0.306 0.303 0.846 0.462 CB 1.556 13 residues pruned to eliminate duplicates Z: 8 9.592 1.694 1.330 0.423 0.714 0.286 CB 1.394 9 residues pruned to eliminate duplicates Z: 6 4.909 1.495 0.661 0.446 1.000 0.600 N 0.934 6 residues pruned to eliminate duplicates Z: 10 9.211 1.870 0.564 0.456 0.778 0.667 CB 1.412 18 residues pruned to eliminate duplicates Z: 6 4.435 1.668 0.685 0.562 0.600 0.000 CB 1.107 6 residues pruned to eliminate duplicates Z: 19 12.468 1.850 0.605 0.403 0.778 0.500 CB 1.410 22 residues pruned to eliminate duplicates Z: 6 6.083 1.661 0.591 0.696 0.800 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 9 4.137 1.947 0.530 0.289 0.500 0.375 CB 1.244 9 residues pruned to eliminate duplicates Z: 10 6.221 1.919 0.501 0.492 0.667 0.333 CB 1.089 10 residues pruned to eliminate duplicates Z: 8 5.371 1.852 0.708 0.529 0.857 0.286 CB 0.728 8 residues pruned to eliminate duplicates Z: 7 7.988 1.953 0.609 0.532 0.833 0.500 CB 1.206 Z: 10 15.024 1.819 0.825 0.817 1.000 0.889 CB 1.146 7 residues pruned to eliminate duplicates Z: 10 9.918 1.774 0.635 0.717 0.889 0.778 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 10.382 1.742 0.583 0.598 0.889 0.556 CB 1.285 10 residues pruned to eliminate duplicates Z: 8 11.825 1.914 0.711 0.742 0.857 0.286 CB 1.282 18 residues pruned to eliminate duplicates Z: 9 8.576 1.657 0.792 0.567 0.750 0.125 N 1.276 Z: 10 12.942 1.797 0.737 0.826 1.000 0.667 CB 1.042 9 residues pruned to eliminate duplicates Z: 8 11.361 1.716 1.040 0.881 1.000 0.714 CB 0.888 7 residues pruned to eliminate duplicates Z: 13 17.588 1.788 0.856 0.882 1.000 0.917 CB 1.107 13 residues pruned to eliminate duplicates Z: 14 19.353 1.770 0.890 0.855 0.923 0.769 CB 1.282 15 residues pruned to eliminate duplicates Z: 16 12.884 1.805 0.602 0.850 0.867 0.733 CB 0.983 16 residues pruned to eliminate duplicates Z: 15 10.380 1.719 0.569 0.633 0.714 0.571 CB 1.271 18 residues pruned to eliminate duplicates Z: 15 15.048 1.778 0.627 0.773 0.857 0.714 CB 1.274 24 residues pruned to eliminate duplicates Z: 13 16.980 1.760 0.657 0.851 1.000 0.667 CB 1.245 13 residues pruned to eliminate duplicates Z: 14 14.277 1.865 0.531 0.746 0.923 0.692 CB 1.206 14 residues pruned to eliminate duplicates Z: 19 11.792 1.805 0.547 0.647 0.722 0.500 CB 1.202 19 residues pruned to eliminate duplicates Z: 19 13.732 1.719 0.486 0.598 0.944 0.722 CB 1.222 19 residues pruned to eliminate duplicates Z: 11 18.796 1.874 0.722 0.894 1.000 0.900 CB 1.321 11 residues pruned to eliminate duplicates Z: 18 9.526 1.699 0.296 0.480 0.882 0.471 CB 1.213 18 residues pruned to eliminate duplicates Z: 17 9.614 1.720 0.311 0.467 0.875 0.438 CB 1.261 17 residues pruned to eliminate duplicates 6 1.077 1.598 0.238 0.489 0.600 0.400 O 0.410 ? Z: 14 9.011 1.761 0.550 0.606 0.769 0.462 CB 1.076 14 residues pruned to eliminate duplicates Z: 18 12.460 1.777 0.592 0.797 0.824 0.706 CB 1.000 18 residues pruned to eliminate duplicates Z: 24 11.704 1.627 0.395 0.556 0.826 0.391 CB 1.233 Z: 7 2.843 1.457 0.752 0.791 0.667 0.667 CB 0.528 7 residues pruned to eliminate duplicates Z: 7 5.238 1.582 0.828 0.804 0.833 0.500 O 0.681 7 residues pruned to eliminate duplicates Z: 23 16.848 1.796 0.549 0.737 0.773 0.455 CB 1.351 16 residues pruned to eliminate duplicates Z: 14 13.487 1.631 0.531 0.838 0.923 0.692 CB 1.213 39 residues pruned to eliminate duplicates Z: 13 15.724 1.681 0.679 0.891 1.000 0.917 CB 1.156 14 residues pruned to eliminate duplicates Z: 14 14.335 1.610 0.667 0.886 1.000 0.846 CB 1.069 14 residues pruned to eliminate duplicates Z: 14 8.439 1.636 0.456 0.446 0.923 0.538 N 1.125 14 residues pruned to eliminate duplicates Z: 13 9.481 1.615 0.519 0.648 1.000 0.500 CB 0.971 13 residues pruned to eliminate duplicates Z: 19 12.455 1.696 0.419 0.664 0.889 0.722 CB 1.180 19 residues pruned to eliminate duplicates Z: 14 15.583 1.711 0.529 0.859 1.000 0.846 CB 1.215 13 residues pruned to eliminate duplicates Z: 16 15.370 1.598 0.639 0.863 0.933 0.800 CB 1.191 16 residues pruned to eliminate duplicates Z: 12 14.039 1.718 0.503 0.840 1.000 0.818 O 1.224 12 residues pruned to eliminate duplicates Z: 12 6.441 1.678 0.404 0.477 0.727 0.273 CB 1.160 12 residues pruned to eliminate duplicates Z: 12 7.709 1.717 0.406 0.394 0.727 0.364 N 1.481 12 residues pruned to eliminate duplicates Z: 7 5.044 1.591 0.303 0.441 0.833 0.500 N 1.266 7 residues pruned to eliminate duplicates Z: 14 8.362 1.779 0.275 0.369 0.923 0.538 CB 1.274 14 residues pruned to eliminate duplicates Z: 10 4.266 1.578 0.654 0.138 0.667 0.111 CB 1.282 10 residues pruned to eliminate duplicates Z: 9 10.116 1.822 0.488 0.613 0.875 0.500 CB 1.354 9 residues pruned to eliminate duplicates Z: 13 8.115 1.920 0.293 0.376 0.833 0.333 CB 1.293 11 residues pruned to eliminate duplicates Z: 6 13.429 2.014 0.703 0.729 1.000 0.600 CB 1.425 6 residues pruned to eliminate duplicates Z: 17 12.574 1.812 0.370 0.520 0.875 0.438 CB 1.420 15 residues pruned to eliminate duplicates Z: 8 11.012 1.711 0.610 0.594 1.000 0.571 CB 1.382 8 residues pruned to eliminate duplicates Z: 12 10.313 1.824 0.416 0.552 0.909 0.545 CB 1.259 12 residues pruned to eliminate duplicates Z: 11 13.338 1.704 0.575 0.844 1.000 0.500 CB 1.169 11 residues pruned to eliminate duplicates Z: 7 5.749 1.705 0.488 0.596 0.667 0.500 CB 1.266 7 residues pruned to eliminate duplicates Z: 9 3.624 1.515 0.478 0.332 0.625 0.500 CB 1.101 9 residues pruned to eliminate duplicates Z: 11 9.203 1.661 0.595 0.771 0.800 0.700 CB 1.080 Z: 9 11.171 1.736 0.469 0.854 1.000 1.000 CB 1.143 20 residues pruned to eliminate duplicates Z: 10 12.618 1.704 0.578 0.831 0.889 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 12.554 1.786 0.448 0.859 1.000 0.750 CB 1.263 9 residues pruned to eliminate duplicates Z: 10 13.344 1.766 0.491 0.821 1.000 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 11 11.953 1.648 0.560 0.787 0.900 0.800 CB 1.269 11 residues pruned to eliminate duplicates Z: 8 8.738 2.040 0.440 0.478 1.000 0.714 CB 1.149 7 residues pruned to eliminate duplicates Z: 12 14.015 1.841 0.560 0.746 1.000 0.727 O 1.181 10 residues pruned to eliminate duplicates Z: 10 15.039 1.905 0.475 0.898 1.000 1.000 O 1.277 10 residues pruned to eliminate duplicates Z: 11 9.965 1.957 0.516 0.511 0.900 0.600 CB 1.167 11 residues pruned to eliminate duplicates Z: 11 11.039 1.935 0.552 0.455 0.900 0.600 CB 1.351 14 residues pruned to eliminate duplicates Z: 13 13.802 1.645 0.635 0.881 1.000 0.917 CB 1.073 13 residues pruned to eliminate duplicates Z: 16 13.587 1.937 0.587 0.568 0.867 0.733 CB 1.232 16 residues pruned to eliminate duplicates Z: 16 13.349 1.874 0.628 0.570 0.867 0.800 CB 1.219 16 residues pruned to eliminate duplicates Z: 13 11.901 1.916 0.449 0.630 0.917 0.833 CB 1.195 13 residues pruned to eliminate duplicates Z: 18 15.681 1.841 0.657 0.500 0.941 0.647 CB 1.325 36 residues pruned to eliminate duplicates Z: 10 13.103 1.858 0.578 0.805 0.889 0.778 CB 1.284 10 residues pruned to eliminate duplicates Z: 10 7.846 1.821 0.329 0.765 1.000 0.667 CB 0.854 Z: 12 10.259 1.683 0.952 0.859 1.000 0.636 CB 0.693 10 residues pruned to eliminate duplicates Z: 7 10.513 1.901 1.073 0.833 1.000 0.833 CB 0.817 7 residues pruned to eliminate duplicates Z: 9 6.133 1.879 0.436 0.749 0.875 0.750 CB 0.735 9 residues pruned to eliminate duplicates Z: 10 6.712 1.867 0.475 0.521 0.889 0.556 CB 0.895 10 residues pruned to eliminate duplicates Z: 8 5.307 1.914 0.577 0.511 0.857 0.286 CB 0.767 8 residues pruned to eliminate duplicates Z: 9 5.621 1.846 0.492 0.482 0.750 0.375 CB 0.980 9 residues pruned to eliminate duplicates Z: 9 9.074 1.870 0.783 0.618 0.875 0.625 CB 0.984 9 residues pruned to eliminate duplicates Z: 9 7.383 1.885 0.485 0.602 0.875 0.375 CB 0.966 9 residues pruned to eliminate duplicates Z: 10 7.375 1.844 0.560 0.513 0.889 0.444 CB 0.949 10 residues pruned to eliminate duplicates Z: 13 4.541 1.712 0.265 0.183 0.833 0.417 CB 1.064 Z: 6 6.360 1.846 0.834 0.246 1.000 0.800 CB 1.127 7 residues pruned to eliminate duplicates Z: 6 2.100 1.369 0.282 0.230 0.800 0.200 N 0.916 Z: 6 3.945 1.714 0.576 0.314 1.000 0.400 CB 0.803 Z: 6 5.148 1.579 0.278 0.394 1.000 0.800 N 1.276 Z: 6 9.560 1.888 0.901 0.410 0.800 0.600 N 1.636 Z: 8 8.297 1.675 1.022 0.523 0.857 0.429 CB 1.055 Z: 9 9.798 1.505 1.325 0.460 0.875 0.500 O 1.179 7 residues pruned to eliminate duplicates Z: 6 3.142 1.488 0.573 0.295 0.800 0.400 CB 0.944 397 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 8 D: 28 E: 7 F: 42 G: 7 H: 9 I: 22 J: 8 K: 18 L: 11 M: 19 N: 8 O: 51 P: 20 Q: 15 R: 10 S: 34 T: 17 U: 11 V: 18 W: 18 CC for partial structure against native data = 27.66 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.641, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.739, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.840, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.850, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.858, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.856, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.857, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.854, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.851, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.849, Connect. = 0.733 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.57 - 5.19 - 4.52 - 4.10 - 3.80 - 3.57 - 3.39 - 3.24 - 3.11 - 3.00 0.701 0.687 0.772 0.728 0.698 0.685 0.653 0.636 0.594 0.570 0.860 0.826 0.914 0.868 0.844 0.817 0.809 0.796 0.748 0.709 N 2987 2980 3008 2984 3001 3047 2983 3004 3105 2738 Estimated mean FOM = 0.673 Pseudo-free CC = 69.95 % Best trace (cycle 2 with CC 35.05%) was saved as ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 4.3 - FFTs and peak-searches 9.2 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 403.8 - Tripeptide search 2740.8 - Chain tracing 0.0 - NCS analysis 26.3 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:25:11 Total time: 3185.64 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 53.41 Used memory is bytes: 20574496