null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:08:58 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./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 = 0.255, Contrast = 0.161, Connect. = 0.502 for dens.mod. cycle 1 = 0.264, Contrast = 0.352, Connect. = 0.562 for dens.mod. cycle 2 = 0.282, Contrast = 0.616, Connect. = 0.675 for dens.mod. cycle 3 = 0.297, Contrast = 0.728, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.771, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.835, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.888, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.920, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.941, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.952, Connect. = 0.745 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 581 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 6.840 1.708 0.638 0.402 0.636 0.364 N 1.284 B: 6 3.276 1.950 0.167 0.400 0.600 0.400 CB 1.193 C: 6 3.768 2.042 0.665 0.299 0.400 0.400 CB 1.552 D: 31 17.244 1.864 0.592 0.574 0.733 0.433 CB 1.347 E: 9 3.448 1.680 0.285 0.520 0.625 0.500 CB 0.885 F: 17 8.644 1.730 0.371 0.445 0.688 0.188 N 1.402 G: 6 5.236 1.667 0.267 0.604 0.800 0.600 N 1.254 H: 6 3.833 1.910 0.098 0.463 0.600 0.600 CB 1.414 3 residues pruned to eliminate duplicates I: 6 9.337 1.902 0.644 0.604 0.800 0.600 CB 1.512 J: 11 4.599 1.648 0.097 0.452 0.800 0.400 N 1.057 K: 12 9.520 1.763 0.727 0.297 0.909 0.364 CB 1.302 L: 11 7.191 1.818 0.707 0.164 0.900 0.500 CB 1.226 M: 13 11.753 1.906 1.025 0.268 0.833 0.583 CB 1.373 11 residues pruned to eliminate duplicates N: 20 14.367 1.886 0.696 0.303 0.842 0.526 CB 1.523 O: 14 4.196 1.685 0.478 0.202 0.538 0.308 N 1.236 14 residues pruned to eliminate duplicates P: 8 3.577 1.574 0.306 0.331 0.714 0.429 O 1.109 Q: 12 8.707 1.836 0.351 0.350 0.909 0.636 CB 1.369 6 residues pruned to eliminate duplicates R: 15 6.001 1.753 0.434 0.196 0.714 0.500 CB 1.284 15 residues pruned to eliminate duplicates S: 22 20.834 1.865 0.844 0.761 0.762 0.476 CB 1.377 22 residues pruned to eliminate duplicates T: 9 9.513 1.482 0.649 0.749 0.875 0.625 CB 1.260 U: 7 6.008 1.833 0.755 0.478 0.667 0.667 CB 1.169 V: 17 12.595 1.784 0.651 0.511 0.812 0.500 CB 1.301 W: 8 6.972 1.791 1.163 0.348 0.714 0.571 CB 1.123 7 residues pruned to eliminate duplicates X: 9 5.450 1.735 0.352 0.355 0.875 0.625 CB 1.099 Y: 8 3.190 1.700 0.314 0.219 0.571 0.286 CB 1.314 Z: 11 11.109 1.762 0.820 0.419 0.800 0.600 N 1.490 Z: 17 24.269 1.798 0.952 0.906 0.938 0.562 CB 1.312 17 residues pruned to eliminate duplicates Z: 8 5.974 1.696 0.406 0.467 0.714 0.571 N 1.371 Z: 6 6.167 1.761 0.266 0.477 1.000 0.400 CB 1.266 Z: 7 6.660 1.631 0.561 0.481 1.000 0.667 CB 1.088 Z: 12 7.119 1.727 0.840 0.329 0.636 0.364 CB 1.280 12 residues pruned to eliminate duplicates Z: 7 3.648 1.596 0.594 0.488 0.833 0.667 CB 0.711 Z: 15 6.223 1.635 0.330 0.321 0.714 0.429 N 1.304 Z: 6 5.288 1.803 0.424 0.588 0.600 0.600 C 1.410 Z: 16 22.254 1.815 0.761 0.837 0.933 0.933 CB 1.440 Z: 9 7.133 1.825 0.943 0.679 0.875 0.500 CB 0.689 Z: 14 6.987 1.781 0.537 0.534 0.769 0.538 CB 0.891 Z: 12 8.670 1.834 0.873 0.254 0.636 0.182 CB 1.586 Z: 7 7.450 1.678 0.773 0.657 0.667 0.500 O 1.326 Z: 18 10.135 1.649 0.578 0.446 0.765 0.471 CB 1.306 17 residues pruned to eliminate duplicates Z: 8 8.335 1.872 1.119 0.521 0.857 0.429 CB 0.908 Z: 8 4.855 1.617 0.635 0.352 0.714 0.714 CB 1.140 Z: 8 5.328 1.727 0.218 0.402 0.714 0.286 CB 1.485 4 residues pruned to eliminate duplicates Z: 10 2.848 1.811 0.182 0.172 0.556 0.333 CB 1.188 Z: 8 6.454 1.647 0.282 0.518 0.857 0.429 N 1.324 Z: 14 12.968 1.704 0.749 0.865 1.000 0.846 CB 0.884 Z: 6 2.434 1.610 0.616 0.300 0.600 0.600 N 0.872 Z: 23 12.068 1.634 0.561 0.428 0.864 0.545 CB 1.259 Z: 11 5.396 1.870 0.432 0.196 0.700 0.400 CB 1.308 8 residues pruned to eliminate duplicates Z: 13 8.028 1.805 0.382 0.451 0.750 0.500 CB 1.304 Z: 10 10.450 1.728 0.528 0.420 1.000 0.556 O 1.434 5 residues pruned to eliminate duplicates Z: 18 8.146 1.814 0.785 0.164 0.647 0.294 N 1.421 12 residues pruned to eliminate duplicates Z: 8 5.359 1.743 0.544 0.476 0.714 0.571 CB 1.080 Z: 8 3.022 1.753 0.131 0.322 0.714 0.429 CB 0.982 Z: 11 9.029 1.641 0.400 0.567 0.900 0.500 N 1.294 Z: 7 5.053 1.649 0.448 0.376 0.833 0.667 CB 1.183 Z: 14 21.551 1.810 0.891 0.742 0.923 0.846 O 1.523 12 residues pruned to eliminate duplicates Z: 7 3.597 1.676 0.541 0.520 0.667 0.167 CB 0.835 7 residues pruned to eliminate duplicates Z: 22 9.134 1.765 0.508 0.263 0.762 0.524 CB 1.289 6 residues pruned to eliminate duplicates Z: 23 14.450 1.884 0.636 0.442 0.727 0.455 CB 1.459 14 residues pruned to eliminate duplicates Z: 7 12.867 1.894 0.806 0.498 1.000 0.667 N 1.539 Z: 10 4.706 1.861 0.138 0.657 0.778 0.778 CB 0.823 7 residues pruned to eliminate duplicates Z: 10 4.602 1.607 0.572 0.445 0.556 0.444 N 1.156 Z: 8 5.354 1.635 0.729 0.322 0.714 0.429 CB 1.219 Z: 14 17.241 1.765 0.831 0.895 1.000 0.923 CB 1.061 10 residues pruned to eliminate duplicates Z: 9 6.659 1.224 0.700 0.674 1.000 0.625 N 0.963 Z: 17 10.279 1.887 0.295 0.421 0.812 0.438 CB 1.405 17 residues pruned to eliminate duplicates Z: 10 8.833 1.735 0.614 0.449 0.778 0.667 N 1.425 10 residues pruned to eliminate duplicates Z: 6 4.219 1.581 0.050 0.550 0.800 0.400 N 1.354 Z: 11 7.063 1.703 0.711 0.652 0.700 0.500 CB 0.951 Z: 7 4.528 1.858 0.720 0.403 0.500 0.333 CB 1.282 Z: 9 8.011 1.857 0.455 0.600 0.875 0.875 CB 1.089 9 residues pruned to eliminate duplicates Z: 7 4.966 1.601 0.498 0.243 0.833 0.500 CB 1.366 Z: 11 4.751 1.572 0.413 0.298 0.900 0.500 CB 0.942 Z: 7 13.768 1.901 0.609 0.660 1.000 0.833 CB 1.584 8 residues pruned to eliminate duplicates Z: 12 5.249 1.724 0.313 0.234 0.727 0.182 O 1.310 Z: 8 3.688 1.573 0.411 0.586 0.857 0.714 CB 0.674 Z: 7 4.613 1.844 0.328 0.256 0.833 0.500 CB 1.220 Z: 13 6.801 1.584 0.704 0.310 0.833 0.250 N 1.077 Z: 10 12.790 1.804 0.755 0.607 0.778 0.556 N 1.564 Z: 6 5.525 1.951 0.220 0.656 0.800 0.800 CB 1.122 Z: 26 20.101 1.738 0.877 0.728 0.840 0.680 O 1.194 19 residues pruned to eliminate duplicates Z: 9 8.879 1.530 0.968 0.820 0.875 0.625 CB 0.902 Z: 6 2.134 1.642 -0.057 0.464 0.600 0.400 CB 1.066 Z: 13 16.010 1.725 0.814 0.803 0.917 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 8 4.711 1.624 0.750 0.617 0.714 0.429 CB 0.785 Z: 10 5.342 1.673 0.177 0.387 0.889 0.333 N 1.147 Z: 7 11.870 1.701 1.259 0.576 0.833 0.667 N 1.407 7 residues pruned to eliminate duplicates Z: 24 19.225 1.749 0.661 0.743 0.783 0.522 CB 1.419 24 residues pruned to eliminate duplicates Z: 6 3.405 1.694 0.351 0.479 0.600 0.600 CB 1.132 Z: 20 14.101 1.769 0.677 0.499 0.789 0.421 CB 1.383 9 residues pruned to eliminate duplicates Z: 7 7.676 1.696 0.394 0.497 0.833 0.667 O 1.596 Z: 7 5.851 1.372 0.499 0.555 1.000 1.000 C 1.100 Z: 10 5.830 1.655 0.486 0.370 0.778 0.333 CB 1.168 Z: 7 6.023 1.655 0.325 0.788 1.000 0.833 CB 0.871 7 residues pruned to eliminate duplicates Z: 6 5.274 1.490 1.258 0.474 0.800 0.600 CB 0.900 Z: 10 8.672 1.761 0.532 0.422 0.778 0.444 CB 1.495 Z: 9 7.975 1.747 0.623 0.310 0.875 0.500 CB 1.403 Z: 10 9.327 1.948 0.445 0.906 1.000 1.000 CB 0.785 10 residues pruned to eliminate duplicates Z: 6 2.948 1.640 0.271 0.258 1.000 0.600 CB 0.835 Z: 23 13.504 1.664 0.651 0.789 0.773 0.364 CB 1.052 19 residues pruned to eliminate duplicates Z: 9 4.966 1.525 0.014 0.443 1.000 0.250 N 1.205 Z: 12 11.162 1.589 0.524 0.485 1.000 0.455 CA 1.411 Z: 7 6.072 1.538 0.834 0.437 0.833 0.500 CB 1.125 Z: 7 12.808 1.752 0.671 0.844 1.000 1.000 CB 1.328 7 residues pruned to eliminate duplicates Z: 16 4.886 1.708 0.228 0.334 0.667 0.467 CB 1.082 Z: 9 15.855 1.860 0.789 0.858 0.875 0.875 CB 1.417 9 residues pruned to eliminate duplicates Z: 19 6.095 1.649 0.446 0.191 0.778 0.333 CB 1.121 35 residues pruned to eliminate duplicates Z: 8 2.561 1.673 -0.044 0.240 0.714 0.286 CB 1.144 Z: 9 8.733 1.777 0.387 0.534 0.875 0.375 CB 1.385 11 residues pruned to eliminate duplicates Z: 7 2.292 1.700 -0.510 0.554 1.000 0.500 CB 1.065 Z: 6 5.016 1.467 0.781 0.753 0.600 0.600 CB 1.141 Z: 9 7.394 1.555 0.648 0.791 0.875 0.500 O 0.904 Z: 8 4.957 1.696 1.194 0.258 0.571 0.286 CB 1.163 Z: 13 9.570 1.686 0.369 0.751 0.917 0.750 CB 1.044 13 residues pruned to eliminate duplicates Z: 10 10.531 1.688 0.470 0.812 0.778 0.667 CB 1.386 Z: 7 2.152 1.520 0.599 0.244 0.500 0.500 CB 0.972 Z: 12 4.594 1.632 0.418 0.312 0.636 0.545 CB 1.158 Z: 11 9.876 1.650 0.983 0.600 0.900 0.400 N 0.964 6 residues pruned to eliminate duplicates Z: 9 8.436 1.649 0.598 0.736 0.750 0.500 CB 1.221 9 residues pruned to eliminate duplicates Z: 9 2.105 1.591 0.025 0.171 0.500 0.250 CB 1.361 Z: 13 2.547 1.527 -0.044 0.371 0.833 0.500 CB 0.694 Z: 8 8.272 1.757 0.867 0.714 0.714 0.429 CB 1.100 Z: 12 10.306 1.512 0.825 0.815 0.818 0.455 CB 1.047 Z: 11 5.402 1.609 0.465 0.440 0.700 0.500 CB 1.101 Z: 15 9.890 1.650 0.500 0.517 0.857 0.643 CB 1.224 Z: 24 17.613 1.710 0.905 0.702 0.783 0.391 CB 1.199 Z: 9 7.350 1.826 0.265 0.488 1.000 0.750 CB 1.139 Z: 6 2.292 1.502 -0.220 0.603 0.800 0.600 N 0.991 Z: 7 6.245 1.320 0.889 0.560 0.833 0.500 CB 1.157 7 residues pruned to eliminate duplicates Z: 8 5.388 1.583 0.161 0.500 0.857 0.429 CB 1.292 Z: 6 5.841 1.912 0.198 0.505 0.800 0.600 O 1.419 Z: 31 13.043 1.735 0.485 0.435 0.700 0.400 O 1.411 18 residues pruned to eliminate duplicates Z: 10 3.510 1.594 0.146 0.293 0.778 0.333 CB 1.039 Z: 20 12.418 1.850 1.041 0.352 0.632 0.421 CB 1.402 20 residues pruned to eliminate duplicates Z: 6 2.258 1.659 -0.087 0.821 0.800 0.600 CB 0.631 6 residues pruned to eliminate duplicates Z: 10 3.442 1.513 0.138 0.347 0.778 0.556 CB 1.011 Z: 11 15.569 1.705 0.858 0.837 1.000 0.900 O 1.163 Z: 10 8.847 1.692 0.420 0.799 0.889 0.333 O 1.064 11 residues pruned to eliminate duplicates Z: 12 6.698 1.521 0.483 0.607 0.727 0.636 CB 1.113 12 residues pruned to eliminate duplicates Z: 7 4.197 1.636 0.206 0.500 1.000 0.833 CB 0.869 Z: 9 8.080 1.732 0.779 0.393 0.875 0.500 CB 1.187 9 residues pruned to eliminate duplicates Z: 11 5.636 1.785 0.456 0.307 0.700 0.200 N 1.214 Z: 7 4.104 1.565 0.347 0.415 0.833 0.667 CB 1.042 7 residues pruned to eliminate duplicates Z: 13 7.130 1.654 0.313 0.324 0.833 0.500 CB 1.380 Z: 16 10.634 1.689 0.672 0.462 0.733 0.533 O 1.378 16 residues pruned to eliminate duplicates 6 1.037 1.507 0.591 0.261 0.400 0.400 N 0.635 ? Z: 19 16.292 1.825 0.718 0.423 0.833 0.500 CB 1.593 28 residues pruned to eliminate duplicates Z: 6 6.170 1.653 0.464 0.467 0.800 0.400 N 1.475 Z: 11 8.057 1.760 0.513 0.451 0.700 0.500 O 1.437 14 residues pruned to eliminate duplicates 6 1.926 1.222 0.469 0.476 0.600 0.600 CB 0.819 ? Z: 6 5.814 1.741 0.409 0.520 1.000 0.800 CB 1.039 Z: 9 4.998 1.451 0.910 0.650 0.625 0.500 CB 0.887 Z: 6 4.764 1.831 0.731 0.465 0.600 0.600 CB 1.162 Z: 9 5.353 1.653 0.781 0.249 0.750 0.375 O 1.145 Z: 15 18.339 1.806 0.744 0.760 0.857 0.714 O 1.441 15 residues pruned to eliminate duplicates Z: 11 7.416 1.427 0.457 0.540 0.900 0.300 O 1.204 Z: 8 10.698 1.801 0.546 0.851 0.857 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 8 12.084 1.866 0.823 0.475 0.857 0.429 N 1.606 14 residues pruned to eliminate duplicates Z: 11 5.061 1.828 0.252 0.362 0.500 0.300 N 1.623 Z: 9 12.066 1.707 0.605 0.829 0.875 0.750 CB 1.338 11 residues pruned to eliminate duplicates Z: 8 5.764 1.625 0.781 0.441 0.857 0.286 CB 0.933 Z: 6 3.906 1.544 0.600 0.551 0.800 0.600 CB 0.841 Z: 8 5.908 1.660 0.430 0.278 0.857 0.571 CB 1.411 Z: 7 5.318 1.482 0.504 0.782 0.833 0.500 CB 0.912 Z: 7 5.764 1.435 0.642 0.699 0.833 0.667 CB 0.999 Z: 8 10.639 1.743 0.664 0.557 0.857 0.714 CA 1.530 Z: 6 3.030 1.670 0.598 0.301 0.600 0.400 O 1.057 Z: 8 3.437 1.610 0.142 0.334 0.714 0.143 CB 1.185 Z: 8 4.239 1.628 0.597 0.315 0.714 0.286 N 1.059 Z: 14 10.612 1.809 0.572 0.305 0.846 0.462 N 1.520 Z: 16 7.427 1.770 0.324 0.295 0.733 0.400 O 1.403 Z: 9 4.722 1.824 0.648 0.185 0.625 0.250 CB 1.297 Z: 8 5.645 1.588 0.623 0.269 0.857 0.286 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 4.607 1.420 0.657 0.715 0.667 0.667 N 0.987 Z: 6 3.642 1.687 0.461 0.491 0.800 0.600 N 0.833 6 residues pruned to eliminate duplicates Z: 10 7.444 1.572 0.488 0.494 0.889 0.444 CB 1.200 Z: 8 6.561 1.592 0.343 0.650 0.857 0.714 CB 1.178 9 residues pruned to eliminate duplicates Z: 8 7.296 1.755 0.436 0.662 0.714 0.429 O 1.319 8 residues pruned to eliminate duplicates Z: 7 3.977 1.315 0.692 0.491 0.833 0.500 CB 0.884 7 residues pruned to eliminate duplicates Z: 9 5.965 1.534 0.416 0.513 0.875 0.750 O 1.096 Z: 16 6.233 1.805 0.359 0.281 0.600 0.133 CB 1.401 10 residues pruned to eliminate duplicates Z: 8 11.421 1.734 0.697 0.832 0.857 0.714 CB 1.285 9 residues pruned to eliminate duplicates Z: 7 6.010 1.476 0.681 0.837 0.833 0.833 O 0.888 6 residues pruned to eliminate duplicates Z: 14 9.826 1.647 0.612 0.437 0.846 0.615 O 1.294 6 residues pruned to eliminate duplicates Z: 9 8.920 1.743 0.646 0.662 0.875 0.875 CB 1.081 9 residues pruned to eliminate duplicates Z: 7 3.697 1.677 0.854 0.476 0.500 0.333 O 0.995 6 residues pruned to eliminate duplicates Z: 14 13.347 1.757 0.851 0.642 0.692 0.692 CB 1.440 14 residues pruned to eliminate duplicates Z: 16 5.707 1.621 0.513 0.265 0.667 0.467 O 1.178 9 residues pruned to eliminate duplicates Z: 14 4.081 1.596 0.294 0.258 0.692 0.308 CB 1.045 2 residues pruned to eliminate duplicates Z: 9 5.794 1.731 1.020 0.261 0.500 0.250 CB 1.540 9 residues pruned to eliminate duplicates Z: 7 2.727 1.544 0.293 0.738 0.833 0.667 CB 0.540 Z: 8 2.714 1.677 0.312 0.434 0.714 0.429 CB 0.699 Z: 6 3.358 1.473 0.374 0.247 0.800 0.600 N 1.241 Z: 12 3.728 1.671 0.274 0.246 0.818 0.455 CB 0.865 Z: 12 4.944 1.662 0.210 0.333 0.727 0.545 CB 1.224 Z: 7 3.693 1.601 0.726 0.310 0.667 0.333 N 1.010 Z: 7 6.771 1.675 0.448 0.406 0.833 0.500 N 1.511 7 residues pruned to eliminate duplicates Z: 10 5.157 1.551 0.432 0.536 0.667 0.556 N 1.121 Z: 24 19.961 1.600 0.966 0.788 0.870 0.478 CB 1.181 24 residues pruned to eliminate duplicates Z: 8 5.996 1.611 0.568 0.512 0.714 0.714 CB 1.241 Z: 9 2.627 1.461 0.217 0.286 0.625 0.500 CB 1.063 Z: 16 8.723 1.826 0.338 0.392 0.733 0.400 O 1.410 16 residues pruned to eliminate duplicates Z: 6 6.811 1.533 0.279 0.770 1.000 0.400 O 1.223 Z: 7 3.922 1.621 1.355 0.250 0.500 0.333 N 1.119 Z: 25 24.133 1.845 0.716 0.794 0.875 0.542 CB 1.375 25 residues pruned to eliminate duplicates Z: 14 16.547 1.641 0.896 0.938 1.000 1.000 CB 1.025 16 residues pruned to eliminate duplicates Z: 13 3.296 1.497 0.099 0.290 0.750 0.333 CB 0.976 Z: 20 11.104 1.586 0.537 0.608 0.842 0.263 CB 1.120 20 residues pruned to eliminate duplicates Z: 6 3.447 1.536 0.097 0.506 0.800 0.800 CB 1.137 Z: 11 3.846 1.579 0.562 0.376 0.500 0.300 CB 1.126 Z: 9 5.701 1.846 0.159 0.537 0.625 0.375 N 1.453 8 residues pruned to eliminate duplicates Z: 9 6.203 1.672 0.185 0.507 0.875 0.500 CB 1.256 9 residues pruned to eliminate duplicates Z: 6 5.861 1.769 0.431 0.436 0.800 0.400 N 1.383 6 residues pruned to eliminate duplicates Z: 14 14.823 1.698 0.943 0.834 1.000 0.769 CB 0.934 14 residues pruned to eliminate duplicates Z: 13 16.446 1.595 1.079 0.894 0.833 0.583 CB 1.232 8 residues pruned to eliminate duplicates Z: 13 11.314 1.791 0.823 0.383 0.833 0.583 CB 1.360 20 residues pruned to eliminate duplicates Z: 7 4.136 1.686 -0.216 0.711 1.000 0.667 O 1.054 Z: 10 4.990 1.731 0.321 0.350 0.778 0.667 N 1.099 Z: 18 8.232 1.641 0.483 0.480 0.765 0.412 CB 1.094 7 residues pruned to eliminate duplicates Z: 10 5.161 1.459 0.508 0.353 0.778 0.333 O 1.179 Z: 18 6.442 1.489 0.694 0.421 0.765 0.471 CB 0.880 18 residues pruned to eliminate duplicates Z: 9 8.349 1.830 0.577 0.443 0.875 0.500 CB 1.241 9 residues pruned to eliminate duplicates Z: 11 15.565 1.806 1.066 0.674 0.800 0.300 CB 1.405 11 residues pruned to eliminate duplicates Z: 7 3.932 1.555 0.696 0.192 0.833 0.667 CB 1.055 5 residues pruned to eliminate duplicates Z: 6 5.018 1.651 0.653 0.780 0.600 0.600 CB 1.071 4 residues pruned to eliminate duplicates Z: 7 3.466 1.691 0.220 0.249 0.833 0.500 CB 1.099 Z: 10 14.720 1.856 0.802 0.772 0.889 0.778 O 1.298 15 residues pruned to eliminate duplicates Z: 9 6.956 1.482 0.772 0.631 0.750 0.500 O 1.104 Z: 6 5.777 1.576 0.218 0.524 1.000 0.400 O 1.314 Z: 6 3.520 1.373 0.221 0.668 0.800 0.800 O 1.005 Z: 8 10.558 1.683 0.980 0.852 0.857 0.714 CB 1.033 Z: 15 9.802 1.833 0.485 0.446 0.714 0.286 CB 1.425 Z: 6 2.381 1.360 0.681 0.294 0.600 0.600 CB 0.977 Z: 6 2.269 1.530 0.374 0.299 0.800 0.600 N 0.755 7 residues pruned to eliminate duplicates Z: 8 8.816 1.766 0.557 0.581 0.857 0.571 CB 1.308 Z: 16 4.466 1.345 0.403 0.324 0.733 0.133 CB 1.011 6 1.482 1.379 0.748 0.300 0.800 0.600 CB 0.430 ? Z: 10 5.122 1.524 0.371 0.301 0.889 0.444 CB 1.148 Z: 11 4.770 1.666 0.210 0.357 0.700 0.500 CB 1.247 Z: 6 3.370 1.455 0.450 0.309 0.800 0.800 N 1.103 Z: 6 2.943 1.707 0.279 0.100 0.800 0.200 CB 1.256 Z: 6 8.195 1.854 0.577 0.636 0.800 0.800 O 1.379 Z: 10 5.928 1.611 1.008 0.770 0.778 0.556 CB 0.618 Z: 7 4.075 1.684 0.213 0.439 1.000 0.667 CB 0.867 Z: 7 7.524 1.723 0.069 0.809 1.000 0.833 N 1.274 Z: 7 3.299 1.618 0.435 0.281 0.667 0.000 CB 1.114 Z: 6 4.689 1.401 0.577 0.452 0.800 0.600 O 1.247 Z: 6 2.009 1.496 0.324 0.293 0.600 0.400 O 0.953 Z: 8 4.015 1.466 0.498 0.245 0.714 0.286 C 1.298 Z: 14 7.308 1.734 0.435 0.485 0.692 0.538 CB 1.194 Z: 12 4.336 1.708 0.529 0.215 0.727 0.273 CB 0.963 Z: 6 4.522 1.529 0.170 0.598 0.800 0.400 O 1.288 Z: 7 7.065 1.532 0.657 0.485 0.833 0.667 O 1.384 Z: 11 3.663 1.569 0.562 0.381 0.700 0.600 CB 0.766 11 residues pruned to eliminate duplicates Z: 7 4.212 1.209 0.503 0.560 0.833 0.333 CB 1.072 7 residues pruned to eliminate duplicates Z: 11 3.352 1.466 0.278 0.372 0.600 0.300 CB 1.081 Z: 10 3.999 1.540 0.769 0.387 0.667 0.222 CB 0.827 Z: 10 10.065 1.774 0.260 0.669 1.000 0.556 O 1.284 10 residues pruned to eliminate duplicates Z: 6 5.655 1.611 0.488 0.722 0.800 0.600 CB 1.079 Z: 11 9.634 1.739 0.870 0.701 0.700 0.500 CB 1.115 11 residues pruned to eliminate duplicates Z: 6 2.875 1.532 0.329 0.300 0.800 0.600 CB 0.987 Z: 31 16.457 1.793 0.631 0.465 0.767 0.500 CB 1.389 31 residues pruned to eliminate duplicates Z: 9 4.516 1.547 0.514 0.479 0.750 0.500 CB 0.929 Z: 7 2.643 1.487 0.185 0.239 0.833 0.333 N 0.995 7 1.395 1.386 0.474 0.318 0.500 0.500 CB 0.681 ? Z: 11 5.892 1.646 0.531 0.302 0.700 0.600 CB 1.318 Z: 10 3.274 1.439 0.292 0.296 0.778 0.222 CB 0.949 Z: 24 20.396 1.705 0.817 0.787 0.913 0.696 CB 1.168 19 residues pruned to eliminate duplicates Z: 10 4.460 1.855 0.365 0.093 0.778 0.222 CB 1.273 Z: 8 11.969 1.732 0.782 0.749 1.000 0.714 CB 1.174 13 residues pruned to eliminate duplicates Z: 6 8.022 1.504 0.766 0.774 1.000 0.800 CB 1.060 Z: 19 12.457 1.657 0.665 0.754 0.778 0.444 CB 1.091 26 residues pruned to eliminate duplicates Z: 6 5.347 1.663 -0.140 0.739 1.000 0.800 N 1.350 508 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 34 D: 10 E: 18 F: 14 G: 8 H: 9 I: 12 J: 11 K: 7 L: 21 M: 35 N: 11 O: 18 P: 30 Q: 9 R: 9 S: 18 T: 10 U: 9 V: 17 W: 9 X: 19 Y: 8 Z: 9 Z: 14 Z: 6 Z: 8 Z: 7 Z: 6 Z: 8 Z: 9 Z: 51 Z: 25 CC for partial structure against native data = 33.83 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.784, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.915, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.929, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.940, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.939, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.940, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.937, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.935, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.931, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2341 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 526 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.541 2.035 0.593 0.395 0.714 0.571 CB 1.557 B: 16 29.404 2.012 0.751 0.836 1.000 0.600 O 1.613 C: 19 31.471 2.039 0.846 0.833 0.944 0.722 CB 1.565 18 residues pruned to eliminate duplicates D: 7 6.754 1.925 0.445 0.232 0.833 0.333 O 1.625 E: 16 10.319 1.865 0.397 0.449 0.733 0.200 CB 1.468 F: 20 29.240 2.023 0.660 0.905 0.947 0.895 O 1.501 20 residues pruned to eliminate duplicates G: 22 13.689 1.987 0.462 0.365 0.810 0.476 CB 1.469 H: 12 18.876 1.779 0.651 0.826 1.000 0.818 O 1.461 I: 7 9.736 2.047 0.151 0.685 1.000 0.667 CB 1.423 J: 11 7.637 1.890 0.801 0.337 0.700 0.300 CB 1.211 5 residues pruned to eliminate duplicates K: 31 16.742 1.964 0.574 0.326 0.833 0.433 CB 1.437 22 residues pruned to eliminate duplicates L: 19 12.628 1.902 0.499 0.421 0.778 0.500 CB 1.457 M: 10 3.613 1.803 0.512 0.205 0.556 0.333 N 1.127 N: 9 7.790 1.863 0.273 0.403 0.750 0.375 CB 1.714 O: 11 14.440 2.066 0.872 0.399 0.800 0.500 CB 1.642 11 residues pruned to eliminate duplicates P: 11 8.882 2.082 0.213 0.656 0.900 0.600 CB 1.068 Q: 6 7.661 1.620 0.250 0.629 1.000 0.800 CB 1.499 R: 25 25.304 1.952 0.583 0.753 0.875 0.542 CB 1.525 20 residues pruned to eliminate duplicates S: 26 22.544 1.930 0.654 0.746 0.840 0.520 CB 1.350 T: 13 9.249 1.900 0.469 0.333 0.833 0.500 CB 1.378 10 residues pruned to eliminate duplicates U: 7 4.492 1.668 0.202 0.405 1.000 0.667 CB 1.010 V: 12 19.962 2.016 1.012 0.734 0.818 0.636 CB 1.469 12 residues pruned to eliminate duplicates W: 7 4.559 1.895 0.702 0.249 0.500 0.500 N 1.541 8 residues pruned to eliminate duplicates X: 16 13.260 1.976 0.546 0.584 0.800 0.600 CB 1.292 Y: 7 9.038 1.896 0.980 0.293 0.833 0.333 N 1.487 Z: 15 12.814 1.939 0.612 0.352 0.857 0.286 N 1.500 15 residues pruned to eliminate duplicates Z: 13 10.510 1.851 0.492 0.423 0.833 0.500 N 1.429 13 residues pruned to eliminate duplicates Z: 11 11.916 1.993 0.401 0.864 1.000 0.700 CB 0.989 Z: 15 7.572 1.729 0.538 0.315 0.714 0.429 CB 1.307 Z: 19 20.539 1.970 0.876 0.824 0.833 0.389 CB 1.187 19 residues pruned to eliminate duplicates Z: 12 6.090 1.751 0.081 0.372 0.818 0.545 N 1.359 Z: 17 14.370 1.911 0.822 0.385 0.750 0.562 CB 1.554 19 residues pruned to eliminate duplicates Z: 13 8.367 1.849 0.272 0.296 0.917 0.333 CB 1.407 13 residues pruned to eliminate duplicates Z: 7 8.258 2.046 0.154 0.547 0.833 0.833 CB 1.636 7 residues pruned to eliminate duplicates Z: 11 5.682 1.999 0.652 0.253 0.600 0.600 CB 1.203 8 residues pruned to eliminate duplicates Z: 9 11.250 1.873 0.619 0.479 0.875 0.375 CB 1.532 24 residues pruned to eliminate duplicates Z: 12 5.892 1.766 0.831 0.311 0.545 0.455 CB 1.242 5 residues pruned to eliminate duplicates Z: 19 27.898 2.009 0.698 0.847 1.000 0.722 CB 1.431 21 residues pruned to eliminate duplicates Z: 11 9.773 1.806 0.839 0.515 0.800 0.300 CB 1.146 9 residues pruned to eliminate duplicates Z: 11 8.854 2.001 0.608 0.356 0.700 0.400 CB 1.453 12 residues pruned to eliminate duplicates Z: 11 11.810 1.927 0.799 0.737 0.700 0.700 N 1.244 10 residues pruned to eliminate duplicates Z: 14 3.786 1.770 0.190 0.307 0.692 0.308 CB 0.893 11 residues pruned to eliminate duplicates Z: 6 3.547 1.570 0.220 0.802 0.800 0.800 CB 0.795 Z: 11 5.219 1.774 0.023 0.299 0.800 0.400 CB 1.423 10 residues pruned to eliminate duplicates Z: 10 5.831 1.550 0.441 0.542 0.778 0.333 N 1.074 Z: 17 13.267 1.829 0.598 0.540 0.812 0.188 CB 1.344 18 residues pruned to eliminate duplicates Z: 15 7.545 1.768 0.463 0.439 0.714 0.429 CB 1.162 6 residues pruned to eliminate duplicates Z: 14 4.378 1.648 0.495 0.234 0.615 0.385 CB 1.091 Z: 10 5.506 1.801 0.907 0.324 0.444 0.333 O 1.460 Z: 11 12.478 1.864 0.327 0.710 0.800 0.700 N 1.648 10 residues pruned to eliminate duplicates Z: 21 10.622 2.006 0.411 0.285 0.700 0.350 CB 1.527 21 residues pruned to eliminate duplicates Z: 11 9.083 1.761 0.542 0.403 0.800 0.600 CB 1.463 Z: 7 9.590 1.829 0.541 0.557 0.833 0.667 O 1.578 Z: 6 3.046 1.793 0.361 0.378 0.800 0.600 CB 0.795 Z: 12 6.361 1.591 0.066 0.430 1.000 0.727 CB 1.216 Z: 8 8.399 1.660 0.802 0.407 0.857 0.714 C 1.365 Z: 6 10.057 1.832 0.277 0.742 1.000 0.800 CB 1.548 6 residues pruned to eliminate duplicates Z: 11 5.077 1.636 0.374 0.366 0.700 0.100 CB 1.178 Z: 21 24.355 1.829 0.766 0.881 0.950 0.800 CB 1.285 Z: 8 3.920 1.871 0.248 0.306 0.714 0.429 CB 1.102 Z: 15 6.754 1.952 0.466 0.833 0.857 0.714 CB 0.552 9 residues pruned to eliminate duplicates Z: 10 9.086 2.092 0.178 0.353 0.889 0.444 CB 1.621 7 residues pruned to eliminate duplicates Z: 7 5.832 1.998 0.036 0.827 0.833 0.667 CB 1.040 Z: 17 7.502 1.811 0.563 0.251 0.625 0.312 N 1.411 Z: 16 6.531 1.651 0.423 0.322 0.800 0.533 CB 1.092 Z: 13 10.239 1.763 0.427 0.633 0.833 0.833 CB 1.244 Z: 9 8.528 1.918 0.377 0.506 0.875 0.500 O 1.297 Z: 9 10.752 1.609 0.793 0.859 0.875 0.750 CB 1.108 Z: 7 3.683 1.851 0.249 0.350 0.667 0.667 CB 1.147 Z: 6 6.418 1.492 1.073 0.615 1.000 0.800 CB 0.833 Z: 6 2.420 1.727 -0.051 0.268 0.800 0.800 N 1.074 Z: 11 13.799 2.025 0.688 0.371 0.800 0.400 O 1.833 14 residues pruned to eliminate duplicates Z: 6 8.298 1.852 0.230 0.569 1.000 0.600 CB 1.523 Z: 10 9.639 1.815 0.710 0.871 1.000 0.778 CB 0.755 Z: 23 25.274 1.983 0.458 0.883 1.000 0.864 O 1.347 23 residues pruned to eliminate duplicates Z: 9 5.547 1.721 0.210 0.451 0.750 0.500 N 1.320 Z: 7 5.742 1.527 0.634 0.793 1.000 0.500 CB 0.727 5 residues pruned to eliminate duplicates Z: 9 8.314 1.669 0.717 0.789 0.750 0.500 CB 1.061 8 residues pruned to eliminate duplicates Z: 10 9.368 1.852 0.584 0.616 0.778 0.556 CB 1.227 9 residues pruned to eliminate duplicates Z: 6 4.921 1.610 0.913 0.333 0.600 0.400 O 1.430 Z: 6 9.757 1.831 0.468 0.839 0.800 0.600 O 1.516 Z: 9 11.432 1.699 0.894 0.753 0.750 0.750 O 1.336 21 residues pruned to eliminate duplicates Z: 11 9.318 1.628 0.597 0.613 0.900 0.600 CB 1.131 16 residues pruned to eliminate duplicates Z: 13 4.910 1.808 0.065 0.196 0.667 0.250 CB 1.585 6 residues pruned to eliminate duplicates Z: 7 4.631 1.809 0.319 0.564 1.000 0.500 CB 0.745 6 1.413 1.553 0.384 0.458 0.800 0.800 CB 0.384 ? Z: 18 5.300 1.647 0.307 0.355 0.529 0.294 CB 1.319 Z: 9 5.695 1.620 0.618 0.426 0.750 0.375 CB 1.106 Z: 6 5.155 1.898 1.349 0.718 0.600 0.600 CB 0.708 6 residues pruned to eliminate duplicates 7 0.980 1.520 0.290 0.247 0.500 0.333 CB 0.546 ? Z: 25 25.358 1.950 0.634 0.798 0.917 0.667 O 1.366 25 residues pruned to eliminate duplicates Z: 8 6.184 1.599 0.217 0.774 0.857 0.286 CB 1.100 Z: 6 5.866 1.801 0.431 0.428 0.800 0.400 N 1.370 Z: 18 11.439 1.918 0.643 0.283 0.706 0.471 N 1.592 18 residues pruned to eliminate duplicates Z: 8 10.605 1.902 0.629 0.841 0.857 0.429 CB 1.127 Z: 11 13.315 1.958 0.275 0.891 0.900 0.900 O 1.346 Z: 23 19.535 1.894 0.495 0.751 0.818 0.500 O 1.437 23 residues pruned to eliminate duplicates Z: 9 5.289 1.796 0.415 0.509 0.875 0.750 CB 0.833 9 residues pruned to eliminate duplicates Z: 16 11.187 1.933 0.755 0.464 0.733 0.400 CB 1.205 27 residues pruned to eliminate duplicates Z: 7 6.933 1.358 0.757 0.725 1.000 0.667 N 0.969 Z: 21 14.008 1.942 0.650 0.307 0.750 0.500 CB 1.615 21 residues pruned to eliminate duplicates Z: 18 4.865 1.654 0.619 0.159 0.647 0.235 CB 1.033 11 residues pruned to eliminate duplicates Z: 21 15.727 1.945 0.581 0.720 0.850 0.600 CB 1.103 21 residues pruned to eliminate duplicates Z: 16 13.852 1.741 0.592 0.773 0.867 0.267 CB 1.169 6 residues pruned to eliminate duplicates Z: 12 5.879 1.672 0.352 0.423 0.818 0.636 CB 1.039 Z: 12 11.837 1.796 0.769 0.522 0.818 0.455 CB 1.343 9 residues pruned to eliminate duplicates 6 0.991 1.326 0.579 0.291 0.600 0.400 CB 0.446 ? Z: 7 8.572 1.855 0.532 0.851 0.833 0.833 CB 1.093 6 residues pruned to eliminate duplicates Z: 7 5.090 1.246 0.720 0.722 0.833 0.333 CB 0.953 Z: 12 4.936 1.739 0.298 0.156 0.727 0.364 CB 1.383 5 residues pruned to eliminate duplicates Z: 12 8.445 1.802 0.635 0.382 0.818 0.636 CB 1.197 Z: 9 8.032 1.803 0.637 0.529 0.750 0.500 CB 1.247 10 residues pruned to eliminate duplicates Z: 23 9.498 1.808 0.531 0.268 0.682 0.455 CB 1.398 23 residues pruned to eliminate duplicates Z: 15 11.206 1.712 0.557 0.777 0.714 0.429 CB 1.232 18 residues pruned to eliminate duplicates Z: 15 14.906 1.834 0.678 0.720 0.786 0.643 O 1.350 30 residues pruned to eliminate duplicates Z: 23 30.561 2.008 0.677 0.822 0.955 0.636 CB 1.533 23 residues pruned to eliminate duplicates Z: 17 12.817 1.934 0.642 0.335 0.750 0.500 CB 1.610 15 residues pruned to eliminate duplicates Z: 9 13.603 2.131 0.757 0.617 0.875 0.375 CB 1.314 9 residues pruned to eliminate duplicates Z: 20 15.861 1.768 0.733 0.780 0.842 0.474 CB 1.101 Z: 12 6.535 1.895 0.725 0.650 0.727 0.636 CB 0.721 12 residues pruned to eliminate duplicates Z: 13 16.385 1.872 0.744 0.650 0.833 0.583 O 1.512 14 residues pruned to eliminate duplicates Z: 12 8.265 1.764 0.733 0.394 0.636 0.545 CB 1.432 10 residues pruned to eliminate duplicates Z: 7 4.319 1.682 0.226 0.515 0.833 0.667 CB 1.011 Z: 8 6.825 1.833 0.341 0.455 0.714 0.429 CA 1.538 8 residues pruned to eliminate duplicates Z: 7 4.320 1.768 0.300 0.532 0.667 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 11 6.331 1.775 0.206 0.386 0.900 0.300 CB 1.173 Z: 23 9.598 2.011 0.384 0.324 0.682 0.545 CB 1.309 23 residues pruned to eliminate duplicates Z: 7 10.909 1.786 0.821 0.710 0.833 0.667 N 1.358 Z: 8 7.322 1.774 0.457 0.644 0.714 0.286 CB 1.310 8 residues pruned to eliminate duplicates Z: 12 14.478 1.891 0.446 0.841 0.909 0.818 CB 1.309 12 residues pruned to eliminate duplicates Z: 15 5.551 1.648 0.387 0.404 0.714 0.286 CB 1.005 15 residues pruned to eliminate duplicates Z: 16 15.489 1.865 0.603 0.691 0.800 0.667 O 1.404 15 residues pruned to eliminate duplicates Z: 9 3.078 1.856 0.254 0.244 0.500 0.500 CB 1.257 9 residues pruned to eliminate duplicates Z: 16 15.790 1.919 0.577 0.430 0.933 0.600 CB 1.552 26 residues pruned to eliminate duplicates Z: 7 5.154 1.879 0.106 0.652 0.833 0.667 CB 1.054 Z: 9 7.804 1.838 0.113 0.886 1.000 1.000 O 0.973 9 residues pruned to eliminate duplicates Z: 14 6.235 1.587 0.398 0.423 0.692 0.462 N 1.220 8 residues pruned to eliminate duplicates 6 1.622 1.516 0.146 0.346 0.400 0.400 CB 1.234 ? Z: 9 6.065 1.724 0.734 0.449 0.625 0.375 CB 1.209 Z: 19 15.100 2.022 0.613 0.404 0.722 0.444 CB 1.672 19 residues pruned to eliminate duplicates Z: 7 5.245 1.602 0.604 0.533 0.667 0.500 O 1.210 9 residues pruned to eliminate duplicates Z: 12 9.127 1.835 0.579 0.401 0.727 0.455 CB 1.449 12 residues pruned to eliminate duplicates Z: 6 3.778 1.653 0.057 0.568 0.800 0.800 CB 1.132 Z: 19 14.560 1.708 0.541 0.728 0.778 0.722 O 1.365 20 residues pruned to eliminate duplicates Z: 13 9.553 1.739 0.451 0.426 1.000 0.500 CB 1.180 Z: 6 3.779 1.361 0.683 0.599 0.800 0.800 O 0.839 6 1.729 1.386 0.176 0.290 0.800 0.600 CB 0.751 ? Z: 25 18.678 1.877 0.619 0.789 0.917 0.750 O 1.062 25 residues pruned to eliminate duplicates Z: 15 11.151 1.950 0.885 0.740 0.929 0.643 CB 0.704 15 residues pruned to eliminate duplicates Z: 8 2.978 1.712 0.121 0.532 0.714 0.571 CB 0.796 Z: 13 15.802 1.706 0.570 0.784 0.917 0.750 N 1.446 12 residues pruned to eliminate duplicates Z: 13 7.367 1.819 0.303 0.418 0.917 0.750 CB 1.066 13 residues pruned to eliminate duplicates Z: 9 4.369 1.548 0.646 0.540 0.625 0.250 O 0.932 9 residues pruned to eliminate duplicates Z: 7 2.355 1.971 -0.224 0.300 0.667 0.333 O 1.178 7 residues pruned to eliminate duplicates Z: 17 26.329 1.970 0.947 0.733 0.875 0.625 CB 1.592 17 residues pruned to eliminate duplicates Z: 12 5.081 1.542 0.494 0.423 0.636 0.273 CB 1.132 Z: 10 4.658 1.637 0.181 0.368 0.778 0.556 CB 1.190 Z: 8 5.508 1.694 0.676 0.360 0.857 0.286 CB 0.995 Z: 15 16.750 1.747 0.714 0.828 1.000 0.714 CB 1.126 16 residues pruned to eliminate duplicates Z: 13 9.997 1.730 0.585 0.567 0.833 0.417 CB 1.183 Z: 11 7.557 1.644 0.263 0.749 0.900 0.600 CB 1.023 7 residues pruned to eliminate duplicates Z: 15 16.845 1.914 0.579 0.567 0.929 0.500 O 1.504 Z: 11 7.441 2.068 0.600 0.546 0.800 0.600 CB 0.850 11 residues pruned to eliminate duplicates Z: 10 8.847 1.854 0.470 0.637 0.778 0.667 CB 1.224 10 residues pruned to eliminate duplicates Z: 6 2.355 1.586 -0.118 0.446 0.600 0.600 N 1.326 Z: 12 6.126 1.672 0.445 0.397 0.727 0.182 CB 1.172 Z: 6 4.275 1.622 0.580 0.620 0.800 0.800 CB 0.833 6 residues pruned to eliminate duplicates Z: 10 11.351 1.772 0.895 0.568 0.889 0.667 CB 1.187 Z: 10 9.710 1.708 0.833 0.637 0.889 0.444 CB 1.023 Z: 20 7.806 1.664 0.730 0.340 0.737 0.263 N 1.005 Z: 8 3.901 1.534 0.192 0.527 0.857 0.571 O 0.916 Z: 12 9.605 1.673 0.841 0.588 0.727 0.455 CB 1.188 19 residues pruned to eliminate duplicates Z: 7 3.439 1.654 0.589 0.472 0.833 0.667 CB 0.660 7 residues pruned to eliminate duplicates Z: 11 2.542 1.327 0.084 0.338 0.600 0.300 O 1.111 Z: 18 6.556 1.889 0.388 0.258 0.706 0.471 CB 1.133 11 residues pruned to eliminate duplicates Z: 10 4.077 1.688 -0.022 0.337 0.889 0.778 CB 1.106 Z: 6 2.812 1.404 0.254 0.299 1.000 0.800 CB 0.894 Z: 6 5.930 1.775 0.663 0.629 1.000 0.600 CB 0.796 Z: 15 9.346 1.711 0.459 0.614 0.857 0.643 CB 1.048 Z: 11 9.379 1.632 0.652 0.880 1.000 0.800 CB 0.797 7 residues pruned to eliminate duplicates Z: 9 7.431 1.883 0.423 0.523 0.875 0.500 CB 1.095 8 residues pruned to eliminate duplicates Z: 8 5.201 1.567 0.101 0.646 0.857 0.714 CB 1.160 17 residues pruned to eliminate duplicates Z: 10 4.439 1.748 0.253 0.267 0.778 0.333 CB 1.133 Z: 9 9.538 1.741 0.617 0.778 0.875 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 8 5.042 1.729 0.276 0.326 0.857 0.714 CB 1.220 Z: 17 6.313 1.555 0.626 0.245 0.750 0.312 CB 1.117 Z: 7 5.624 1.711 0.410 0.657 1.000 0.500 CB 0.823 Z: 8 3.818 1.635 0.471 0.342 0.714 0.429 N 0.998 Z: 18 10.879 1.704 0.688 0.465 0.765 0.412 CB 1.243 18 residues pruned to eliminate duplicates Z: 8 2.739 1.688 0.210 0.314 0.571 0.571 CB 1.090 Z: 6 3.784 1.790 0.309 0.566 0.800 0.600 CB 0.847 Z: 12 5.724 1.752 0.103 0.416 0.818 0.364 CB 1.192 Z: 9 7.563 1.641 0.488 0.813 0.875 0.625 CB 0.953 Z: 7 2.202 1.566 0.210 0.239 0.667 0.500 CB 0.962 Z: 9 6.241 1.726 0.072 0.509 1.000 0.625 CB 1.181 Z: 8 3.276 1.651 0.453 0.283 0.714 0.429 CB 0.923 8 residues pruned to eliminate duplicates Z: 18 7.726 1.612 0.439 0.447 0.882 0.588 CB 0.966 18 residues pruned to eliminate duplicates Z: 20 10.460 1.766 0.588 0.275 0.789 0.263 N 1.398 20 residues pruned to eliminate duplicates Z: 11 4.436 1.629 0.465 0.419 0.600 0.200 N 1.066 11 residues pruned to eliminate duplicates Z: 11 10.237 1.961 0.537 0.817 0.900 0.800 CB 0.906 7 residues pruned to eliminate duplicates Z: 6 2.214 1.891 -0.081 0.323 0.800 0.400 CB 0.865 Z: 8 3.055 1.418 0.559 0.618 0.714 0.571 CB 0.654 Z: 20 28.489 1.859 0.894 0.917 1.000 0.842 CB 1.310 20 residues pruned to eliminate duplicates Z: 7 3.579 1.408 0.831 0.306 0.667 0.333 CB 1.055 Z: 13 8.164 1.934 0.329 0.263 0.750 0.333 CB 1.601 13 residues pruned to eliminate duplicates Z: 15 10.335 1.645 0.601 0.788 0.786 0.429 O 1.037 15 residues pruned to eliminate duplicates Z: 11 4.729 1.338 0.578 0.384 0.800 0.400 N 1.001 Z: 8 2.965 1.687 0.931 0.207 0.429 0.286 CB 1.135 8 residues pruned to eliminate duplicates Z: 6 5.002 1.840 -0.111 0.502 1.000 0.600 N 1.365 Z: 17 6.447 1.716 0.124 0.354 0.812 0.500 CB 1.204 24 residues pruned to eliminate duplicates Z: 20 9.832 1.700 0.574 0.721 0.684 0.474 CB 1.010 16 residues pruned to eliminate duplicates Z: 7 3.491 1.600 0.603 0.469 0.833 0.667 CB 0.689 7 residues pruned to eliminate duplicates Z: 18 9.600 1.813 0.559 0.271 0.706 0.412 N 1.514 20 residues pruned to eliminate duplicates Z: 12 8.679 1.801 0.442 0.372 0.818 0.455 CB 1.413 Z: 6 3.760 1.526 0.831 0.392 0.800 0.400 CB 0.843 Z: 11 4.198 1.468 0.292 0.610 0.900 0.600 CB 0.701 Z: 11 6.038 1.790 0.617 0.156 0.800 0.200 CB 1.257 11 residues pruned to eliminate duplicates Z: 7 10.199 1.836 0.423 0.879 1.000 1.000 CB 1.156 9 residues pruned to eliminate duplicates Z: 9 2.639 1.636 0.437 0.158 0.625 0.375 CB 0.965 Z: 11 10.973 1.891 0.578 0.840 1.000 0.900 CB 0.867 33 residues pruned to eliminate duplicates Z: 7 5.020 1.715 -0.162 0.586 1.000 0.667 N 1.312 Z: 12 6.194 1.745 0.620 0.255 0.636 0.364 CB 1.375 Z: 8 6.623 1.655 0.639 0.375 0.857 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 10 4.330 1.444 0.387 0.563 0.667 0.556 CB 1.017 7 0.888 1.401 -0.508 0.188 0.833 0.667 CB 0.917 ? Z: 14 6.914 1.768 0.643 0.623 0.846 0.462 CB 0.695 13 residues pruned to eliminate duplicates Z: 6 2.261 1.594 0.162 0.298 0.800 0.400 O 0.855 Z: 8 2.075 1.604 -0.085 0.327 0.714 0.286 CB 0.904 Z: 9 6.057 1.871 0.755 0.792 0.875 0.875 CB 0.577 9 residues pruned to eliminate duplicates Z: 6 5.367 1.458 0.831 0.453 0.800 0.600 O 1.179 Z: 7 4.799 1.705 0.246 0.443 0.667 0.667 O 1.467 Z: 14 14.071 1.783 0.565 0.649 0.923 0.462 CB 1.318 17 residues pruned to eliminate duplicates Z: 7 2.013 1.705 0.480 0.112 0.667 0.500 N 0.799 Z: 12 10.741 1.780 0.507 0.374 1.000 0.727 CB 1.382 12 residues pruned to eliminate duplicates Z: 7 5.778 1.683 0.475 0.433 0.667 0.333 N 1.527 Z: 16 12.847 1.892 0.609 0.457 0.800 0.667 CB 1.423 30 residues pruned to eliminate duplicates Z: 10 4.574 1.627 0.521 0.340 0.778 0.556 CB 0.943 Z: 13 4.117 1.737 0.333 0.167 0.583 0.250 CB 1.319 Z: 18 7.406 1.676 0.468 0.211 0.824 0.412 CB 1.247 27 residues pruned to eliminate duplicates Z: 11 7.049 1.763 0.781 0.478 0.600 0.300 CB 1.210 Z: 6 3.326 1.778 0.390 0.302 0.600 0.400 CB 1.251 6 1.597 1.526 -0.149 0.294 0.600 0.400 CB 1.155 ? Z: 10 14.489 1.922 0.495 0.842 1.000 0.889 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 2.823 1.611 0.451 0.296 0.500 0.167 CB 1.238 Z: 6 2.564 1.592 0.454 0.791 0.800 0.800 CB 0.480 Z: 31 23.344 1.771 0.708 0.632 0.867 0.533 CB 1.436 21 residues pruned to eliminate duplicates Z: 11 4.224 1.599 0.528 0.348 0.700 0.400 CB 0.920 Z: 17 11.215 1.798 0.711 0.477 0.688 0.250 CB 1.357 15 residues pruned to eliminate duplicates Z: 6 4.820 1.610 0.292 0.412 1.000 0.400 N 1.135 6 residues pruned to eliminate duplicates Z: 14 4.470 1.613 0.114 0.311 0.692 0.462 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 3.441 1.666 0.181 0.391 0.667 0.500 CB 1.203 Z: 19 15.368 1.562 0.712 0.916 1.000 0.778 CB 0.957 11 residues pruned to eliminate duplicates Z: 12 5.733 1.719 0.160 0.324 0.818 0.545 CB 1.285 12 residues pruned to eliminate duplicates Z: 6 6.015 1.491 0.853 0.447 1.000 0.800 O 1.028 Z: 6 2.415 1.451 1.039 0.240 0.400 0.200 N 1.233 Z: 6 5.198 1.795 0.465 0.822 1.000 1.000 CB 0.669 Z: 6 2.764 1.664 0.566 0.525 0.600 0.600 CB 0.771 Z: 15 6.122 1.683 0.288 0.382 0.643 0.571 CB 1.332 Z: 6 2.222 1.644 -0.184 0.410 0.800 0.600 CB 1.017 Z: 14 20.895 1.836 0.920 0.793 0.923 0.692 CB 1.378 14 residues pruned to eliminate duplicates Z: 7 6.476 1.621 0.755 0.653 0.667 0.333 CB 1.209 7 residues pruned to eliminate duplicates Z: 8 9.189 1.731 0.758 0.466 0.857 0.571 CB 1.378 Z: 12 13.060 1.480 0.994 0.876 1.000 0.818 O 0.970 12 residues pruned to eliminate duplicates Z: 8 6.653 1.908 0.188 0.802 0.857 0.714 O 0.994 8 residues pruned to eliminate duplicates Z: 6 4.030 1.113 0.994 0.638 0.800 0.400 CB 0.892 Z: 10 3.785 1.636 0.138 0.232 0.778 0.444 CB 1.191 10 residues pruned to eliminate duplicates Z: 8 3.510 1.860 -0.061 0.450 0.857 0.714 CB 0.934 Z: 6 3.042 1.339 1.088 0.231 0.600 0.200 CB 1.109 Z: 8 2.343 1.395 0.139 0.430 0.571 0.429 N 1.048 Z: 6 3.694 1.554 0.540 0.454 0.600 0.400 CB 1.205 Z: 6 2.358 1.165 0.678 0.393 1.000 0.600 CB 0.604 Z: 8 3.766 1.593 0.643 0.416 0.714 0.429 N 0.831 Z: 12 5.168 1.451 0.224 0.366 0.818 0.273 N 1.239 Z: 6 7.725 1.792 0.513 0.835 1.000 0.800 O 0.955 Z: 9 2.405 1.765 -0.146 0.280 0.500 0.375 N 1.447 9 residues pruned to eliminate duplicates Z: 30 13.041 1.633 0.574 0.384 0.828 0.586 N 1.288 27 residues pruned to eliminate duplicates Z: 25 13.371 1.624 0.841 0.791 0.750 0.625 CB 0.944 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 8.304 1.848 0.478 0.384 0.800 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 7 5.007 1.665 0.172 0.622 0.667 0.667 O 1.401 Z: 6 7.177 1.775 0.600 0.663 0.600 0.600 CB 1.620 13 residues pruned to eliminate duplicates Z: 8 5.078 1.667 0.445 0.563 0.571 0.571 CB 1.312 8 residues pruned to eliminate duplicates Z: 15 4.879 1.658 0.213 0.319 0.714 0.429 CB 1.109 15 residues pruned to eliminate duplicates Z: 20 11.002 1.721 0.287 0.467 0.895 0.474 CB 1.316 18 residues pruned to eliminate duplicates Z: 8 7.013 1.749 0.500 0.729 0.857 0.714 CB 0.959 8 residues pruned to eliminate duplicates Z: 27 23.736 2.018 0.487 0.570 0.885 0.423 CB 1.638 27 residues pruned to eliminate duplicates Z: 6 4.934 2.040 0.206 0.500 0.800 0.400 CB 1.121 4 residues pruned to eliminate duplicates Z: 7 3.374 1.633 0.379 0.278 0.667 0.333 N 1.180 6 residues pruned to eliminate duplicates Z: 25 21.951 1.940 0.467 0.835 1.000 0.750 CB 1.179 25 residues pruned to eliminate duplicates Z: 12 9.599 2.090 0.079 0.551 0.909 0.364 CB 1.343 12 residues pruned to eliminate duplicates Z: 16 13.860 2.020 0.538 0.440 0.933 0.333 CB 1.313 16 residues pruned to eliminate duplicates Z: 12 10.663 2.118 0.219 0.635 0.727 0.364 CB 1.508 12 residues pruned to eliminate duplicates Z: 17 11.337 2.049 0.323 0.539 0.750 0.438 CB 1.342 17 residues pruned to eliminate duplicates Z: 14 16.263 2.087 0.544 0.539 0.923 0.462 CB 1.459 14 residues pruned to eliminate duplicates Z: 10 10.616 2.123 0.328 0.479 0.889 0.444 CB 1.442 10 residues pruned to eliminate duplicates Z: 24 13.367 1.919 0.390 0.467 0.870 0.391 CB 1.242 27 residues pruned to eliminate duplicates Z: 22 15.013 1.876 0.400 0.713 0.762 0.619 O 1.349 22 residues pruned to eliminate duplicates Z: 18 21.441 2.066 0.687 0.748 0.824 0.412 CB 1.452 18 residues pruned to eliminate duplicates Z: 32 22.366 2.015 0.568 0.614 0.839 0.355 CB 1.361 32 residues pruned to eliminate duplicates Z: 13 21.749 2.094 0.995 0.700 0.833 0.583 CB 1.503 14 residues pruned to eliminate duplicates Z: 24 30.879 1.984 0.787 0.827 0.957 0.609 CB 1.430 39 residues pruned to eliminate duplicates Z: 24 22.365 2.011 0.564 0.789 0.826 0.652 CB 1.392 31 residues pruned to eliminate duplicates Z: 19 26.114 1.935 0.922 0.811 0.889 0.667 CB 1.420 19 residues pruned to eliminate duplicates Z: 16 22.950 2.043 0.606 0.754 0.933 0.467 CB 1.543 15 residues pruned to eliminate duplicates Z: 16 22.991 2.004 0.779 0.810 0.933 0.533 CB 1.362 16 residues pruned to eliminate duplicates Z: 19 18.826 1.927 0.820 0.797 0.833 0.500 CB 1.170 19 residues pruned to eliminate duplicates Z: 12 19.285 1.973 0.885 0.770 0.909 0.364 CB 1.354 12 residues pruned to eliminate duplicates Z: 20 17.774 2.012 0.771 0.827 0.789 0.474 CB 1.092 20 residues pruned to eliminate duplicates Z: 22 24.301 2.081 0.806 0.758 0.857 0.667 CB 1.309 22 residues pruned to eliminate duplicates Z: 30 22.221 2.019 0.638 0.704 0.897 0.552 CB 1.156 30 residues pruned to eliminate duplicates Z: 13 23.931 2.026 0.730 0.771 1.000 0.667 CB 1.551 13 residues pruned to eliminate duplicates Z: 22 22.726 1.981 0.622 0.632 0.905 0.571 CB 1.506 21 residues pruned to eliminate duplicates Z: 6 2.984 1.292 0.651 0.563 0.600 0.200 O 0.980 Z: 7 5.196 1.537 0.222 0.511 1.000 0.500 CB 1.117 13 residues pruned to eliminate duplicates Z: 11 7.736 1.683 0.469 0.634 0.700 0.300 O 1.246 19 residues pruned to eliminate duplicates Z: 11 4.361 1.677 0.072 0.315 0.800 0.200 CB 1.176 Z: 7 5.309 1.721 0.685 0.407 0.667 0.667 CB 1.236 7 residues pruned to eliminate duplicates Z: 7 6.965 1.808 0.954 0.384 0.667 0.167 CB 1.365 7 residues pruned to eliminate duplicates Z: 7 7.257 1.839 0.811 0.392 0.667 0.333 CB 1.496 7 residues pruned to eliminate duplicates Z: 9 6.856 1.746 0.599 0.359 0.750 0.250 O 1.347 9 residues pruned to eliminate duplicates Z: 8 9.503 1.720 0.714 0.563 0.857 0.286 CB 1.337 8 residues pruned to eliminate duplicates Z: 10 8.471 1.688 0.618 0.757 0.778 0.667 CB 1.058 Z: 6 4.623 1.864 0.160 0.707 0.800 0.600 CB 0.990 6 residues pruned to eliminate duplicates Z: 15 6.322 1.793 0.314 0.294 0.714 0.429 CB 1.264 25 residues pruned to eliminate duplicates Z: 8 5.768 1.946 0.234 0.522 0.714 0.429 CB 1.243 Z: 8 5.502 1.719 0.595 0.457 0.857 0.571 CB 0.925 8 residues pruned to eliminate duplicates 6 1.778 1.533 0.127 0.364 0.600 0.400 CB 0.889 ? Z: 12 10.029 1.791 0.616 0.771 0.909 0.727 CB 0.904 9 residues pruned to eliminate duplicates Z: 13 13.575 1.800 0.657 0.902 1.000 1.000 CB 0.938 12 residues pruned to eliminate duplicates Z: 13 10.006 1.756 0.611 0.814 0.917 0.667 CB 0.847 13 residues pruned to eliminate duplicates Z: 18 11.557 1.878 0.477 0.418 0.882 0.471 CB 1.248 18 residues pruned to eliminate duplicates Z: 20 14.856 1.927 0.504 0.530 0.842 0.684 CB 1.356 20 residues pruned to eliminate duplicates Z: 21 16.908 1.923 0.453 0.610 0.900 0.850 CB 1.356 21 residues pruned to eliminate duplicates Z: 12 10.311 1.755 0.571 0.675 0.818 0.636 CB 1.172 12 residues pruned to eliminate duplicates Z: 20 16.441 1.934 0.406 0.646 0.895 0.737 CB 1.352 20 residues pruned to eliminate duplicates Z: 13 12.368 1.776 0.647 0.883 1.000 0.917 CB 0.882 13 residues pruned to eliminate duplicates Z: 13 17.347 1.809 0.673 0.814 1.000 0.750 CB 1.259 13 residues pruned to eliminate duplicates Z: 11 16.113 1.879 0.705 0.873 1.000 0.900 CB 1.158 11 residues pruned to eliminate duplicates Z: 13 15.606 1.855 0.649 0.798 1.000 0.917 CB 1.135 13 residues pruned to eliminate duplicates Z: 12 7.153 1.852 0.053 0.433 0.818 0.545 CB 1.450 12 residues pruned to eliminate duplicates Z: 9 9.742 1.840 0.371 0.553 1.000 0.875 CB 1.297 17 residues pruned to eliminate duplicates Z: 6 6.841 1.797 0.926 0.264 0.800 0.400 CB 1.446 6 residues pruned to eliminate duplicates Z: 9 10.483 1.841 0.409 0.570 1.000 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 7 4.076 1.735 1.003 0.245 0.500 0.333 CB 1.286 7 residues pruned to eliminate duplicates Z: 9 11.728 1.892 0.530 0.409 1.000 0.500 N 1.576 5 residues pruned to eliminate duplicates 6 1.874 1.198 0.790 0.297 0.800 0.400 N 0.613 ? Z: 6 4.711 1.623 0.101 0.466 1.000 0.800 O 1.220 5 residues pruned to eliminate duplicates Z: 10 7.140 1.454 0.948 0.479 0.889 0.556 N 0.966 Z: 10 7.410 1.596 0.755 0.653 0.889 0.778 CB 0.861 17 residues pruned to eliminate duplicates Z: 6 6.898 1.590 0.405 0.632 1.000 1.000 O 1.220 6 residues pruned to eliminate duplicates Z: 9 3.203 1.762 0.294 0.266 0.750 0.625 CB 0.864 9 residues pruned to eliminate duplicates Z: 9 8.785 1.861 0.499 0.534 0.750 0.500 CB 1.436 7 residues pruned to eliminate duplicates Z: 8 13.404 1.899 0.704 0.755 0.857 0.429 CB 1.455 8 residues pruned to eliminate duplicates Z: 12 6.608 1.785 0.323 0.458 0.636 0.182 O 1.384 12 residues pruned to eliminate duplicates Z: 18 10.067 1.719 0.395 0.412 0.765 0.294 N 1.459 18 residues pruned to eliminate duplicates Z: 12 5.553 1.775 0.202 0.639 0.545 0.091 N 1.263 12 residues pruned to eliminate duplicates Z: 17 8.366 1.806 0.584 0.533 0.625 0.312 CB 1.133 17 residues pruned to eliminate duplicates Z: 14 9.037 1.806 0.388 0.474 0.692 0.154 CB 1.482 14 residues pruned to eliminate duplicates Z: 18 9.880 1.716 0.587 0.634 0.706 0.353 CB 1.099 18 residues pruned to eliminate duplicates Z: 16 11.934 1.735 0.751 0.554 0.933 0.533 CB 1.031 16 residues pruned to eliminate duplicates Z: 20 8.994 1.625 0.549 0.381 0.895 0.316 CB 1.040 20 residues pruned to eliminate duplicates Z: 19 10.101 1.761 0.450 0.371 0.778 0.333 N 1.377 19 residues pruned to eliminate duplicates Z: 17 9.825 1.812 0.192 0.414 0.938 0.250 CB 1.327 17 residues pruned to eliminate duplicates Z: 20 13.034 1.662 0.525 0.557 0.895 0.474 N 1.247 20 residues pruned to eliminate duplicates Z: 18 7.621 1.732 0.349 0.406 0.647 0.529 CB 1.348 18 residues pruned to eliminate duplicates Z: 17 15.482 1.804 0.724 0.517 0.938 0.625 CB 1.306 16 residues pruned to eliminate duplicates Z: 9 7.288 1.850 0.300 0.633 0.750 0.750 CB 1.261 9 residues pruned to eliminate duplicates Z: 19 10.253 1.762 0.583 0.489 0.667 0.500 CB 1.315 19 residues pruned to eliminate duplicates Z: 10 7.236 1.873 0.631 0.474 0.667 0.444 CB 1.216 10 residues pruned to eliminate duplicates Z: 11 12.014 1.880 0.530 0.614 0.900 0.900 CB 1.317 11 residues pruned to eliminate duplicates Z: 9 4.174 1.608 0.623 0.264 0.625 0.375 CB 1.184 Z: 20 21.336 2.031 0.449 0.785 0.895 0.579 O 1.447 20 residues pruned to eliminate duplicates Z: 15 9.107 1.898 0.499 0.526 0.786 0.357 CB 1.062 15 residues pruned to eliminate duplicates Z: 12 9.393 2.037 0.705 0.437 0.636 0.273 CB 1.369 12 residues pruned to eliminate duplicates Z: 20 11.693 1.823 0.486 0.524 0.789 0.368 CB 1.226 36 residues pruned to eliminate duplicates Z: 13 13.239 2.063 0.445 0.766 0.750 0.500 O 1.351 13 residues pruned to eliminate duplicates Z: 16 14.413 1.870 0.452 0.484 0.933 0.333 N 1.493 16 residues pruned to eliminate duplicates Z: 21 14.245 1.971 0.483 0.498 0.800 0.400 CB 1.364 24 residues pruned to eliminate duplicates Z: 16 26.117 2.084 0.670 0.856 0.933 0.800 O 1.531 16 residues pruned to eliminate duplicates Z: 21 14.545 1.919 0.423 0.734 0.850 0.600 O 1.136 21 residues pruned to eliminate duplicates Z: 18 27.634 2.041 0.835 0.736 0.882 0.706 CB 1.641 18 residues pruned to eliminate duplicates Z: 17 18.135 1.861 1.155 0.465 0.750 0.500 O 1.562 17 residues pruned to eliminate duplicates Z: 23 22.884 1.968 0.895 0.644 0.818 0.318 CB 1.397 23 residues pruned to eliminate duplicates Z: 18 16.813 1.994 0.694 0.549 0.765 0.353 CB 1.505 18 residues pruned to eliminate duplicates Z: 24 29.856 2.056 0.725 0.760 0.913 0.522 CB 1.526 24 residues pruned to eliminate duplicates Z: 16 23.917 2.085 0.925 0.778 0.867 0.600 CB 1.390 16 residues pruned to eliminate duplicates Z: 16 23.825 1.985 0.869 0.723 0.933 0.667 N 1.452 16 residues pruned to eliminate duplicates Z: 25 28.691 2.060 0.522 0.725 0.917 0.625 CB 1.663 35 residues pruned to eliminate duplicates Z: 24 23.308 1.995 0.720 0.744 0.739 0.435 CB 1.540 24 residues pruned to eliminate duplicates Z: 19 27.759 2.065 0.866 0.744 0.889 0.611 CB 1.536 19 residues pruned to eliminate duplicates Z: 14 9.418 1.911 0.801 0.369 0.615 0.154 N 1.420 14 residues pruned to eliminate duplicates Z: 10 11.937 1.885 0.799 0.516 0.889 0.444 O 1.299 10 residues pruned to eliminate duplicates Z: 21 24.343 2.028 0.603 0.731 0.850 0.450 O 1.601 21 residues pruned to eliminate duplicates Z: 12 14.096 1.914 0.406 0.715 1.000 0.727 CB 1.300 13 residues pruned to eliminate duplicates Z: 11 13.290 1.909 0.406 0.787 1.000 0.600 CB 1.216 10 residues pruned to eliminate duplicates Z: 11 11.452 1.886 0.510 0.905 1.000 0.800 CB 0.905 11 residues pruned to eliminate duplicates Z: 11 11.397 1.841 0.434 0.777 1.000 0.900 CB 1.069 12 residues pruned to eliminate duplicates Z: 14 11.400 1.608 0.516 0.795 0.923 0.692 CB 1.085 14 residues pruned to eliminate duplicates Z: 11 8.935 1.837 0.429 0.697 0.900 0.700 CB 1.000 11 residues pruned to eliminate duplicates Z: 14 13.282 1.786 0.367 0.699 0.923 0.538 CB 1.363 14 residues pruned to eliminate duplicates Z: 11 13.264 1.916 0.363 0.860 1.000 0.700 CB 1.180 11 residues pruned to eliminate duplicates Z: 12 12.696 1.866 0.376 0.797 1.000 0.818 CB 1.149 12 residues pruned to eliminate duplicates Z: 12 11.360 1.864 0.537 0.431 0.818 0.364 CB 1.570 12 residues pruned to eliminate duplicates Z: 10 8.397 1.757 0.798 0.476 0.778 0.333 N 1.167 29 residues pruned to eliminate duplicates Z: 7 9.496 1.670 0.715 0.434 1.000 1.000 CB 1.450 7 residues pruned to eliminate duplicates Z: 16 11.463 1.823 0.883 0.344 0.667 0.333 CB 1.532 9 residues pruned to eliminate duplicates Z: 6 3.669 1.604 0.189 0.296 0.800 0.400 CB 1.351 Z: 9 8.961 1.570 0.612 0.523 1.000 0.750 O 1.224 9 residues pruned to eliminate duplicates Z: 12 8.877 1.961 0.592 0.244 0.727 0.364 CB 1.585 18 residues pruned to eliminate duplicates Z: 10 6.145 1.729 0.798 0.431 0.667 0.444 CB 1.061 10 residues pruned to eliminate duplicates Z: 12 8.594 1.999 0.535 0.272 0.727 0.545 CB 1.504 12 residues pruned to eliminate duplicates Z: 13 6.776 1.985 0.549 0.187 0.750 0.500 CB 1.235 13 residues pruned to eliminate duplicates Z: 21 11.444 2.035 0.429 0.301 0.800 0.350 CB 1.372 21 residues pruned to eliminate duplicates Z: 15 11.006 1.977 0.715 0.397 0.714 0.429 CB 1.354 15 residues pruned to eliminate duplicates Z: 20 14.300 2.009 0.669 0.370 0.789 0.368 CB 1.424 18 residues pruned to eliminate duplicates Z: 6 8.168 1.786 0.825 0.356 0.800 0.600 CA 1.637 6 residues pruned to eliminate duplicates Z: 14 15.235 1.977 0.791 0.432 0.846 0.385 CB 1.512 14 residues pruned to eliminate duplicates Z: 9 12.233 2.135 0.655 0.388 0.750 0.500 N 1.838 9 residues pruned to eliminate duplicates Z: 12 12.387 2.046 0.517 0.269 0.909 0.545 CB 1.720 12 residues pruned to eliminate duplicates Z: 10 14.185 2.159 0.583 0.339 0.889 0.667 O 1.856 10 residues pruned to eliminate duplicates Z: 12 14.503 2.025 0.714 0.381 0.818 0.727 O 1.747 12 residues pruned to eliminate duplicates Z: 16 14.903 2.048 0.457 0.377 0.933 0.600 CB 1.576 16 residues pruned to eliminate duplicates Z: 17 11.966 1.930 0.395 0.392 1.000 0.562 CB 1.245 17 residues pruned to eliminate duplicates Z: 19 16.528 2.071 0.551 0.462 0.833 0.556 CB 1.513 19 residues pruned to eliminate duplicates Z: 29 15.346 1.974 0.636 0.322 0.786 0.500 CB 1.390 29 residues pruned to eliminate duplicates Z: 26 9.824 1.873 0.434 0.235 0.720 0.360 N 1.382 26 residues pruned to eliminate duplicates Z: 9 8.479 1.933 0.528 0.406 0.750 0.375 CB 1.494 9 residues pruned to eliminate duplicates Z: 6 5.091 1.801 0.591 0.389 0.600 0.400 O 1.491 6 residues pruned to eliminate duplicates Z: 19 17.650 2.026 0.627 0.376 0.833 0.333 N 1.729 19 residues pruned to eliminate duplicates Z: 6 6.110 1.994 0.306 0.382 0.800 0.600 CB 1.487 6 residues pruned to eliminate duplicates Z: 7 10.065 1.936 0.813 0.440 0.833 0.333 N 1.494 7 residues pruned to eliminate duplicates Z: 28 15.790 1.967 0.503 0.391 0.815 0.481 CB 1.416 28 residues pruned to eliminate duplicates Z: 12 7.653 1.849 0.268 0.452 0.727 0.455 O 1.421 12 residues pruned to eliminate duplicates Z: 6 7.523 1.915 0.047 0.600 1.000 0.600 O 1.525 5 residues pruned to eliminate duplicates Z: 6 4.607 1.866 -0.087 0.286 1.000 0.400 O 1.537 Z: 6 5.073 1.711 0.408 0.272 1.000 0.200 O 1.219 12 residues pruned to eliminate duplicates Z: 17 12.841 1.937 0.370 0.490 0.750 0.438 O 1.629 17 residues pruned to eliminate duplicates Z: 10 5.736 1.715 0.541 0.647 0.778 0.333 CB 0.811 10 residues pruned to eliminate duplicates Z: 7 5.371 1.820 0.489 0.487 0.667 0.000 CB 1.230 7 residues pruned to eliminate duplicates Z: 10 6.623 1.757 0.293 0.560 0.778 0.444 CB 1.179 10 residues pruned to eliminate duplicates Z: 8 5.910 1.754 0.537 0.428 0.714 0.429 CB 1.251 8 residues pruned to eliminate duplicates Z: 15 6.719 1.704 0.499 0.297 0.643 0.357 CB 1.372 15 residues pruned to eliminate duplicates Z: 6 5.470 1.720 0.631 0.707 0.600 0.600 CB 1.204 6 residues pruned to eliminate duplicates Z: 11 5.421 1.748 0.417 0.484 0.800 0.300 CB 0.880 11 residues pruned to eliminate duplicates Z: 6 11.929 2.154 0.241 0.606 1.000 0.800 O 1.804 6 residues pruned to eliminate duplicates Z: 14 9.531 1.843 0.440 0.433 0.692 0.615 CB 1.542 14 residues pruned to eliminate duplicates Z: 8 10.270 1.940 0.273 0.544 1.000 0.571 CB 1.504 6 residues pruned to eliminate duplicates Z: 8 7.439 1.865 0.829 0.412 0.571 0.429 N 1.583 8 residues pruned to eliminate duplicates Z: 11 7.173 1.959 0.556 0.375 0.700 0.400 CB 1.215 11 residues pruned to eliminate duplicates Z: 6 6.384 1.983 0.368 0.347 0.800 0.400 N 1.553 6 residues pruned to eliminate duplicates Z: 9 8.172 2.023 0.402 0.322 0.875 0.625 CB 1.417 9 residues pruned to eliminate duplicates Z: 8 4.020 1.600 0.344 0.385 0.714 0.286 N 1.118 Z: 9 7.412 1.705 0.419 0.587 0.875 0.875 O 1.138 8 residues pruned to eliminate duplicates Z: 6 2.779 1.210 0.382 0.593 1.000 0.600 CB 0.680 Z: 6 3.128 1.084 0.704 0.531 1.000 0.400 N 0.735 6 residues pruned to eliminate duplicates Z: 11 4.783 1.608 0.434 0.527 0.800 0.500 CB 0.798 5 residues pruned to eliminate duplicates Z: 8 6.126 1.672 0.751 0.513 0.857 0.286 CB 0.911 8 residues pruned to eliminate duplicates Z: 15 3.424 1.641 0.364 0.258 0.571 0.214 CB 0.944 10 residues pruned to eliminate duplicates Z: 13 11.920 1.761 0.468 0.855 0.917 0.917 CB 1.072 13 residues pruned to eliminate duplicates Z: 19 18.672 1.887 0.687 0.665 0.889 0.722 CB 1.335 21 residues pruned to eliminate duplicates Z: 16 17.603 1.770 0.467 0.867 1.000 0.800 CB 1.280 15 residues pruned to eliminate duplicates Z: 14 18.878 1.860 0.646 0.864 1.000 0.769 CB 1.254 14 residues pruned to eliminate duplicates Z: 20 18.033 1.773 0.696 0.561 0.895 0.421 CB 1.449 22 residues pruned to eliminate duplicates Z: 17 15.526 1.667 0.553 0.842 0.938 0.875 CB 1.192 14 residues pruned to eliminate duplicates Z: 15 16.068 1.827 0.671 0.863 1.000 0.714 CB 1.032 15 residues pruned to eliminate duplicates Z: 15 17.021 1.930 0.596 0.726 0.929 0.786 CB 1.297 15 residues pruned to eliminate duplicates Z: 22 13.268 1.797 0.569 0.507 0.857 0.571 CB 1.190 22 residues pruned to eliminate duplicates Z: 28 12.810 1.799 0.431 0.442 0.704 0.407 CB 1.444 29 residues pruned to eliminate duplicates Z: 18 18.472 1.813 1.039 0.885 0.941 0.471 CB 0.930 18 residues pruned to eliminate duplicates Z: 18 10.690 1.798 0.582 0.635 0.765 0.471 CB 1.050 18 residues pruned to eliminate duplicates Z: 18 13.347 1.731 0.990 0.609 0.824 0.353 CB 1.029 18 residues pruned to eliminate duplicates Z: 12 11.753 1.821 0.804 0.645 0.818 0.636 CB 1.152 12 residues pruned to eliminate duplicates Z: 10 9.754 1.856 0.601 0.766 0.778 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 10 7.654 1.887 0.530 0.363 0.889 0.444 CB 1.152 10 residues pruned to eliminate duplicates Z: 16 9.925 1.872 0.546 0.299 0.800 0.267 CB 1.386 16 residues pruned to eliminate duplicates Z: 7 3.269 1.638 1.126 0.262 0.667 0.500 CB 0.754 Z: 11 15.697 1.919 0.297 0.828 1.000 0.700 O 1.500 11 residues pruned to eliminate duplicates Z: 13 11.239 1.909 0.483 0.558 0.750 0.333 CB 1.444 13 residues pruned to eliminate duplicates Z: 12 9.642 1.843 0.509 0.509 0.818 0.455 N 1.266 12 residues pruned to eliminate duplicates Z: 9 17.399 1.981 0.893 0.676 0.875 0.500 N 1.594 9 residues pruned to eliminate duplicates Z: 16 18.071 2.084 0.754 0.497 0.867 0.533 O 1.477 16 residues pruned to eliminate duplicates Z: 18 16.205 2.028 0.430 0.464 0.882 0.294 O 1.594 18 residues pruned to eliminate duplicates Z: 13 13.530 2.057 0.474 0.557 0.750 0.417 CB 1.624 13 residues pruned to eliminate duplicates Z: 18 18.893 2.063 0.647 0.475 0.824 0.471 O 1.680 18 residues pruned to eliminate duplicates Z: 20 14.267 1.962 0.699 0.412 0.684 0.421 CB 1.573 20 residues pruned to eliminate duplicates Z: 16 6.492 1.940 0.445 0.191 0.600 0.467 CB 1.442 16 residues pruned to eliminate duplicates Z: 20 17.102 1.954 0.602 0.515 0.789 0.526 CB 1.564 20 residues pruned to eliminate duplicates Z: 14 8.523 1.969 0.763 0.184 0.615 0.308 CB 1.618 14 residues pruned to eliminate duplicates Z: 13 10.458 1.922 0.866 0.242 0.667 0.250 O 1.701 13 residues pruned to eliminate duplicates Z: 18 14.449 1.961 0.681 0.442 0.706 0.412 CB 1.599 18 residues pruned to eliminate duplicates Z: 17 10.391 1.920 0.660 0.247 0.750 0.375 CB 1.455 17 residues pruned to eliminate duplicates Z: 12 10.071 1.989 0.559 0.181 0.909 0.455 CB 1.581 12 residues pruned to eliminate duplicates Z: 11 6.779 1.976 0.313 0.207 0.900 0.500 CB 1.300 11 residues pruned to eliminate duplicates Z: 11 8.000 1.623 0.437 0.616 1.000 0.500 CB 0.972 9 residues pruned to eliminate duplicates Z: 8 6.299 1.704 0.429 0.766 1.000 0.571 CB 0.772 8 residues pruned to eliminate duplicates Z: 16 13.001 1.850 0.457 0.576 1.000 0.667 CB 1.158 22 residues pruned to eliminate duplicates Z: 10 8.247 1.649 0.625 0.807 0.889 0.556 CB 0.884 10 residues pruned to eliminate duplicates Z: 7 4.173 1.659 0.397 0.696 0.667 0.500 O 0.922 16 residues pruned to eliminate duplicates Z: 8 6.815 1.768 0.530 0.698 0.714 0.714 CB 1.113 8 residues pruned to eliminate duplicates Z: 6 8.803 1.962 0.342 0.699 0.800 0.400 N 1.559 12 residues pruned to eliminate duplicates Z: 7 7.012 1.901 0.376 0.599 0.667 0.500 N 1.495 7 residues pruned to eliminate duplicates Z: 8 8.588 1.869 0.688 0.582 0.714 0.143 CB 1.331 8 residues pruned to eliminate duplicates Z: 7 11.026 2.010 0.747 0.670 0.833 0.333 CB 1.314 7 residues pruned to eliminate duplicates Z: 13 12.834 1.979 0.602 0.500 0.833 0.417 CB 1.404 7 residues pruned to eliminate duplicates Z: 8 10.467 1.975 0.768 0.703 0.857 0.429 CB 1.098 8 residues pruned to eliminate duplicates Z: 12 11.555 1.949 0.537 0.586 0.909 0.545 CB 1.178 13 residues pruned to eliminate duplicates Z: 7 4.783 1.723 0.404 0.543 0.667 0.500 CB 1.161 Z: 7 5.553 1.689 0.412 0.656 0.833 0.667 O 0.987 14 residues pruned to eliminate duplicates Z: 9 5.663 1.728 0.188 0.428 0.750 0.250 CB 1.402 7 residues pruned to eliminate duplicates Z: 7 4.725 1.794 0.293 0.749 0.833 0.333 O 0.800 7 residues pruned to eliminate duplicates Z: 13 8.406 1.828 0.359 0.439 0.750 0.583 CB 1.387 17 residues pruned to eliminate duplicates Z: 6 3.759 1.795 0.247 0.559 0.600 0.400 O 1.182 6 residues pruned to eliminate duplicates 6 0.738 1.494 0.267 0.202 0.200 0.000 CB 1.240 ? Z: 11 3.674 1.523 0.333 0.207 0.700 0.200 N 1.156 Z: 6 5.972 1.540 0.646 0.478 0.800 0.800 N 1.345 5 residues pruned to eliminate duplicates Z: 6 2.859 1.198 0.962 0.401 0.800 0.600 N 0.755 6 residues pruned to eliminate duplicates Z: 9 4.094 1.548 0.488 0.199 0.750 0.250 N 1.198 9 residues pruned to eliminate duplicates 6 1.990 1.548 0.195 0.207 0.800 0.200 CB 0.851 ? Z: 7 5.996 1.600 0.750 0.614 0.833 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 7 7.795 1.720 0.613 0.872 0.667 0.667 CB 1.254 8 residues pruned to eliminate duplicates Z: 6 2.083 1.599 0.661 0.339 0.400 0.200 O 1.045 6 residues pruned to eliminate duplicates Z: 8 11.042 1.946 0.215 0.672 1.000 0.571 O 1.506 9 residues pruned to eliminate duplicates Z: 14 19.560 1.971 0.500 0.887 1.000 0.923 CB 1.322 14 residues pruned to eliminate duplicates Z: 10 9.768 1.755 0.510 0.582 0.889 0.556 CB 1.278 9 residues pruned to eliminate duplicates Z: 14 17.470 1.874 0.659 0.786 0.923 0.769 CB 1.313 14 residues pruned to eliminate duplicates Z: 9 10.954 1.977 0.229 0.560 1.000 0.750 CB 1.505 9 residues pruned to eliminate duplicates Z: 19 23.020 1.822 0.864 0.799 0.944 0.667 CB 1.302 19 residues pruned to eliminate duplicates Z: 18 24.942 1.902 0.558 0.818 1.000 0.706 CB 1.548 18 residues pruned to eliminate duplicates Z: 14 12.510 2.013 0.758 0.571 0.769 0.769 CB 1.190 14 residues pruned to eliminate duplicates Z: 33 24.060 1.829 0.584 0.532 0.938 0.562 N 1.517 34 residues pruned to eliminate duplicates Z: 14 19.902 1.938 0.694 0.856 1.000 0.692 CB 1.240 14 residues pruned to eliminate duplicates Z: 15 22.203 1.910 0.888 0.723 0.929 0.643 CB 1.448 15 residues pruned to eliminate duplicates Z: 22 17.663 1.841 0.598 0.525 0.905 0.667 CB 1.414 22 residues pruned to eliminate duplicates Z: 16 10.995 1.861 0.536 0.545 0.733 0.267 CB 1.296 16 residues pruned to eliminate duplicates Z: 12 11.879 1.866 0.815 0.745 0.818 0.364 CB 1.038 12 residues pruned to eliminate duplicates Z: 34 20.704 1.777 0.587 0.596 0.879 0.576 CB 1.327 51 residues pruned to eliminate duplicates Z: 20 25.483 1.886 0.735 0.898 0.895 0.789 CB 1.429 20 residues pruned to eliminate duplicates Z: 20 16.921 1.884 0.602 0.710 0.842 0.368 CB 1.262 20 residues pruned to eliminate duplicates Z: 17 17.492 1.856 0.889 0.534 0.812 0.500 CB 1.484 17 residues pruned to eliminate duplicates Z: 18 16.301 1.923 0.539 0.611 0.824 0.706 CB 1.460 18 residues pruned to eliminate duplicates Z: 23 12.636 1.775 0.522 0.491 0.727 0.409 N 1.384 23 residues pruned to eliminate duplicates Z: 17 12.957 1.813 0.678 0.665 0.812 0.250 CB 1.124 17 residues pruned to eliminate duplicates Z: 13 9.341 1.695 0.415 0.570 0.833 0.500 CB 1.260 Z: 8 9.805 1.815 0.729 0.722 0.857 0.429 CB 1.128 8 residues pruned to eliminate duplicates Z: 9 4.797 1.672 0.387 0.430 0.625 0.250 N 1.258 9 residues pruned to eliminate duplicates Z: 26 10.868 1.671 0.416 0.471 0.840 0.360 CB 1.126 39 residues pruned to eliminate duplicates Z: 9 9.283 1.844 0.402 0.539 0.875 0.250 CB 1.396 Z: 16 17.142 1.798 0.836 0.791 0.867 0.467 CB 1.198 25 residues pruned to eliminate duplicates Z: 11 8.053 1.801 0.460 0.613 0.700 0.200 CB 1.243 Z: 23 15.090 1.716 0.761 0.822 0.864 0.591 CB 0.932 43 residues pruned to eliminate duplicates Z: 18 9.898 1.740 0.285 0.616 0.824 0.294 CB 1.169 18 residues pruned to eliminate duplicates Z: 17 13.444 1.817 0.559 0.649 0.875 0.500 CB 1.180 17 residues pruned to eliminate duplicates Z: 13 6.738 1.816 0.507 0.569 0.500 0.167 CB 1.329 13 residues pruned to eliminate duplicates Z: 16 8.556 1.731 0.457 0.322 0.800 0.467 CB 1.331 16 residues pruned to eliminate duplicates Z: 32 16.319 1.837 0.612 0.446 0.839 0.323 CB 1.247 32 residues pruned to eliminate duplicates Z: 21 9.123 1.670 0.326 0.519 0.850 0.500 CB 1.064 21 residues pruned to eliminate duplicates Z: 14 11.694 1.762 0.706 0.710 0.692 0.538 CB 1.289 14 residues pruned to eliminate duplicates Z: 19 16.871 1.821 0.717 0.826 0.833 0.556 CB 1.152 19 residues pruned to eliminate duplicates Z: 16 10.222 1.781 0.632 0.723 0.667 0.333 CB 1.113 16 residues pruned to eliminate duplicates Z: 8 7.547 1.593 0.922 0.618 0.857 0.286 CB 0.972 8 residues pruned to eliminate duplicates Z: 24 14.739 1.743 0.809 0.681 0.870 0.478 CB 0.949 24 residues pruned to eliminate duplicates Z: 10 6.073 1.634 0.699 0.725 0.778 0.556 CB 0.765 10 residues pruned to eliminate duplicates Z: 10 8.102 1.653 0.463 0.693 0.889 0.333 CB 1.053 10 residues pruned to eliminate duplicates Z: 7 3.524 1.559 0.219 0.551 0.667 0.333 CB 1.081 7 residues pruned to eliminate duplicates Z: 10 6.915 1.657 0.461 0.673 0.778 0.556 CB 1.044 10 residues pruned to eliminate duplicates Z: 21 10.016 1.694 0.670 0.538 0.650 0.200 CB 1.172 21 residues pruned to eliminate duplicates Z: 8 11.392 1.717 0.727 0.673 1.000 0.857 CB 1.237 8 residues pruned to eliminate duplicates Z: 11 7.563 1.658 0.468 0.631 0.800 0.500 CB 1.086 11 residues pruned to eliminate duplicates Z: 7 8.386 1.700 0.722 0.795 0.833 0.667 CB 1.084 7 residues pruned to eliminate duplicates Z: 10 7.735 1.472 0.583 0.683 0.778 0.556 O 1.203 10 residues pruned to eliminate duplicates Z: 7 3.681 1.743 0.211 0.226 0.833 0.500 CB 1.176 Z: 11 6.304 1.741 0.679 0.528 0.600 0.600 CB 1.106 Z: 6 4.646 1.672 0.462 0.540 0.800 0.600 CB 1.022 Z: 7 4.985 1.629 0.654 0.375 0.667 0.333 CB 1.295 15 residues pruned to eliminate duplicates 487 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 8 E: 12 F: 27 G: 23 H: 19 I: 12 J: 13 K: 24 L: 10 M: 25 N: 23 O: 9 P: 38 Q: 45 R: 19 S: 23 T: 13 U: 15 V: 8 W: 10 X: 52 Y: 9 Z: 31 CC for partial structure against native data = 34.23 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.770, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.894, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.903, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.908, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.906, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.905, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.901, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.899, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.895, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2403 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 524 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.484 1.796 -0.015 0.569 1.000 0.714 CB 0.896 B: 10 5.072 1.804 0.525 0.147 0.778 0.333 N 1.222 C: 19 19.668 1.978 0.647 0.832 0.778 0.667 CB 1.374 D: 8 11.732 1.935 0.798 0.582 0.857 0.714 CB 1.374 E: 6 7.388 1.952 0.531 0.459 0.800 0.400 N 1.440 F: 6 8.555 1.959 0.164 0.572 1.000 0.800 O 1.565 G: 15 12.910 1.935 0.576 0.443 0.929 0.571 CB 1.292 H: 7 10.499 2.066 0.220 0.835 0.833 0.500 CB 1.529 I: 13 5.754 1.852 0.945 0.132 0.583 0.417 CB 1.250 J: 13 11.216 2.063 0.542 0.474 0.833 0.333 CB 1.254 K: 28 13.376 1.930 0.550 0.338 0.778 0.556 CB 1.321 L: 8 5.469 1.857 0.162 0.518 0.714 0.571 CB 1.318 7 residues pruned to eliminate duplicates M: 9 8.235 1.965 0.227 0.325 1.000 0.625 CB 1.463 N: 7 6.391 1.830 0.587 0.296 0.833 0.500 N 1.354 O: 20 20.937 2.020 0.649 0.733 0.737 0.632 CB 1.587 21 residues pruned to eliminate duplicates P: 10 14.959 1.693 0.777 0.863 0.889 0.667 O 1.368 14 residues pruned to eliminate duplicates Q: 6 10.337 1.883 0.622 0.668 0.800 0.800 N 1.621 R: 20 27.715 1.969 0.541 0.841 1.000 0.789 CB 1.562 18 residues pruned to eliminate duplicates S: 7 10.072 1.827 0.533 0.669 0.833 0.833 N 1.507 6 residues pruned to eliminate duplicates T: 14 14.435 1.844 0.561 0.697 0.846 0.692 CB 1.374 10 residues pruned to eliminate duplicates U: 17 9.148 1.832 0.467 0.408 0.688 0.312 CB 1.363 V: 12 9.826 1.894 0.344 0.351 0.909 0.455 CB 1.505 W: 12 8.875 1.859 0.743 0.340 0.818 0.545 CB 1.201 X: 9 11.121 1.714 0.425 0.903 1.000 0.875 O 1.147 Y: 6 4.902 2.057 1.012 0.436 0.600 0.600 CB 0.944 Z: 24 20.591 1.902 0.611 0.842 0.870 0.522 CB 1.201 13 residues pruned to eliminate duplicates Z: 8 5.366 1.683 0.030 0.618 1.000 0.429 CB 1.047 Z: 11 7.519 1.844 0.524 0.421 0.700 0.500 CB 1.311 Z: 11 6.958 1.926 0.262 0.308 0.800 0.600 CB 1.400 Z: 14 12.734 1.877 0.501 0.605 0.846 0.385 CB 1.341 16 residues pruned to eliminate duplicates Z: 8 18.322 1.964 0.766 0.874 1.000 0.857 CB 1.454 13 residues pruned to eliminate duplicates Z: 7 13.876 2.043 0.393 0.797 1.000 0.833 CB 1.535 Z: 10 12.898 1.699 0.735 0.794 0.889 0.556 O 1.268 10 residues pruned to eliminate duplicates Z: 6 8.396 1.998 0.594 0.543 0.800 0.400 CB 1.414 6 residues pruned to eliminate duplicates Z: 8 7.924 1.953 0.402 0.523 0.857 0.429 CB 1.247 Z: 8 4.254 1.902 0.435 0.331 0.571 0.286 CB 1.240 Z: 15 6.424 1.838 0.767 0.525 0.643 0.429 CB 0.803 Z: 12 10.286 1.865 0.431 0.483 0.818 0.364 CB 1.445 12 residues pruned to eliminate duplicates Z: 11 5.652 1.791 0.246 0.461 0.600 0.600 CB 1.390 Z: 19 10.040 1.896 0.489 0.354 0.778 0.611 CB 1.262 Z: 14 8.608 1.543 0.474 0.468 0.846 0.538 CB 1.281 11 residues pruned to eliminate duplicates Z: 9 4.859 1.825 0.671 0.204 0.625 0.375 N 1.280 Z: 14 6.861 1.720 0.532 0.320 0.692 0.385 CB 1.273 14 residues pruned to eliminate duplicates Z: 11 7.023 1.752 0.509 0.461 0.700 0.500 CB 1.248 Z: 15 10.790 1.941 0.209 0.387 0.929 0.571 CB 1.491 15 residues pruned to eliminate duplicates Z: 11 7.748 1.903 0.377 0.738 0.800 0.500 CB 0.944 12 residues pruned to eliminate duplicates Z: 7 2.303 1.833 0.333 0.158 0.500 0.167 CB 1.169 Z: 19 9.649 1.736 0.751 0.398 0.722 0.333 CB 1.154 17 residues pruned to eliminate duplicates Z: 10 12.109 1.706 0.764 0.839 0.778 0.667 N 1.288 Z: 6 3.432 1.756 0.138 0.300 0.800 0.400 N 1.200 Z: 14 7.183 1.836 0.557 0.519 0.692 0.231 CB 0.988 Z: 14 16.425 1.865 0.680 0.828 0.923 0.538 CB 1.186 14 residues pruned to eliminate duplicates Z: 8 13.493 1.753 0.818 0.718 0.857 0.714 CB 1.533 Z: 8 4.512 1.592 0.528 0.404 0.714 0.429 N 1.086 Z: 17 13.346 1.958 0.540 0.345 0.938 0.500 CB 1.398 5 residues pruned to eliminate duplicates Z: 8 6.462 1.918 0.339 0.410 0.714 0.714 CB 1.464 3 residues pruned to eliminate duplicates Z: 16 9.849 1.900 0.383 0.281 0.800 0.600 CB 1.548 28 residues pruned to eliminate duplicates Z: 16 11.729 2.003 0.593 0.568 0.800 0.467 CB 1.111 9 residues pruned to eliminate duplicates Z: 8 12.201 1.751 0.796 0.673 0.857 0.286 N 1.459 Z: 9 7.756 2.017 0.550 0.408 0.625 0.500 CB 1.546 10 residues pruned to eliminate duplicates Z: 6 6.130 1.871 0.402 0.564 0.800 0.400 CB 1.228 Z: 8 3.448 1.908 0.269 0.274 0.571 0.571 CB 1.217 Z: 8 10.422 1.835 0.827 0.845 0.857 0.857 CB 1.019 Z: 15 8.503 1.661 0.456 0.672 0.714 0.357 CB 1.123 Z: 8 3.707 1.645 -0.117 0.482 0.857 0.429 N 1.146 Z: 8 14.333 1.907 0.586 0.551 1.000 0.857 CB 1.705 18 residues pruned to eliminate duplicates Z: 18 14.914 1.902 0.515 0.757 0.765 0.588 O 1.305 18 residues pruned to eliminate duplicates Z: 24 9.521 1.790 0.557 0.361 0.696 0.435 CB 1.190 20 residues pruned to eliminate duplicates Z: 6 13.637 1.971 0.829 0.799 0.800 0.600 CB 1.627 6 residues pruned to eliminate duplicates Z: 12 4.807 1.536 0.580 0.335 0.636 0.273 N 1.124 Z: 23 21.202 1.992 0.408 0.855 0.864 0.545 CB 1.377 23 residues pruned to eliminate duplicates Z: 6 3.387 1.504 0.153 0.433 0.800 0.200 CB 1.170 Z: 9 13.624 2.074 0.894 0.547 0.750 0.625 O 1.561 Z: 12 6.118 1.819 0.282 0.481 0.636 0.364 O 1.267 12 residues pruned to eliminate duplicates Z: 6 6.387 2.117 0.758 0.745 0.800 0.800 CB 0.771 Z: 12 8.285 1.792 0.492 0.438 0.909 0.455 CB 1.096 Z: 8 6.482 1.803 0.363 0.527 0.714 0.429 CB 1.359 Z: 8 7.234 1.713 0.659 0.280 1.000 0.857 CB 1.233 8 residues pruned to eliminate duplicates Z: 20 22.438 1.769 0.572 0.894 1.000 0.684 CB 1.329 17 residues pruned to eliminate duplicates Z: 11 7.622 1.734 0.410 0.575 0.800 0.500 CB 1.146 11 residues pruned to eliminate duplicates Z: 15 5.346 1.620 0.414 0.407 0.714 0.571 O 0.964 17 residues pruned to eliminate duplicates Z: 9 12.743 1.644 0.561 0.880 1.000 0.875 CB 1.272 Z: 21 24.797 1.972 0.733 0.796 0.850 0.650 CB 1.473 21 residues pruned to eliminate duplicates Z: 7 8.788 1.671 0.969 0.600 0.833 0.333 N 1.189 Z: 18 11.597 2.002 0.387 0.365 0.706 0.353 CB 1.659 18 residues pruned to eliminate duplicates Z: 8 3.061 1.317 0.296 0.337 0.714 0.286 N 1.134 Z: 17 12.692 1.828 0.463 0.520 0.938 0.625 CB 1.240 Z: 8 9.012 1.716 0.574 0.600 1.000 0.714 CB 1.146 8 residues pruned to eliminate duplicates Z: 6 3.875 1.866 0.260 0.553 0.800 0.600 CB 0.875 Z: 11 15.625 2.056 0.327 0.876 0.900 0.800 CB 1.462 Z: 8 4.414 1.804 0.643 0.315 0.571 0.429 CB 1.209 7 residues pruned to eliminate duplicates Z: 13 5.764 1.860 0.495 0.278 0.667 0.333 CB 1.154 11 residues pruned to eliminate duplicates Z: 7 6.193 1.866 0.509 0.359 0.833 0.667 N 1.255 7 residues pruned to eliminate duplicates 6 1.647 1.505 -0.024 0.457 0.600 0.400 CB 0.874 ? Z: 9 12.219 1.745 0.616 0.761 1.000 0.375 CB 1.215 9 residues pruned to eliminate duplicates Z: 17 11.546 1.916 0.467 0.317 0.812 0.438 N 1.547 17 residues pruned to eliminate duplicates Z: 8 7.455 1.874 0.446 0.464 0.714 0.429 CB 1.509 Z: 11 5.283 1.790 0.374 0.315 0.900 0.500 CB 0.926 Z: 13 13.733 1.837 0.401 0.849 0.833 0.667 CB 1.370 9 residues pruned to eliminate duplicates Z: 11 6.878 1.983 0.392 0.344 0.800 0.400 CB 1.168 Z: 12 6.318 1.801 0.399 0.447 0.818 0.545 CB 0.976 12 residues pruned to eliminate duplicates Z: 9 4.951 1.794 0.797 0.155 0.625 0.250 N 1.326 7 residues pruned to eliminate duplicates Z: 13 4.594 1.705 0.477 0.333 0.500 0.167 N 1.265 Z: 7 5.919 1.899 0.417 0.669 0.833 0.667 CB 0.922 Z: 6 3.415 1.728 0.461 0.270 0.800 0.600 CB 0.982 Z: 16 9.018 1.940 0.072 0.428 0.800 0.533 CB 1.509 Z: 8 2.373 1.276 0.240 0.343 0.714 0.429 N 0.942 Z: 20 7.781 1.961 0.337 0.231 0.684 0.316 CB 1.361 20 residues pruned to eliminate duplicates Z: 13 8.389 1.571 0.480 0.634 0.750 0.583 O 1.224 Z: 19 11.407 1.710 0.809 0.374 0.722 0.333 CB 1.377 19 residues pruned to eliminate duplicates Z: 14 8.405 1.751 0.376 0.371 0.769 0.231 CB 1.446 14 residues pruned to eliminate duplicates Z: 12 7.648 1.773 0.060 0.523 0.818 0.455 N 1.465 9 residues pruned to eliminate duplicates Z: 9 7.528 1.712 0.407 0.654 0.875 0.500 CB 1.095 9 residues pruned to eliminate duplicates Z: 6 5.236 1.402 0.825 0.264 1.000 0.400 CA 1.198 Z: 7 6.795 1.636 0.276 0.529 1.000 0.833 N 1.291 Z: 9 11.170 1.567 0.813 0.901 1.000 0.875 CB 0.992 Z: 9 7.139 2.027 0.246 0.383 0.750 0.375 CB 1.510 9 residues pruned to eliminate duplicates Z: 14 10.016 1.550 0.776 0.894 1.000 0.846 CB 0.724 Z: 12 8.406 1.556 0.859 0.389 0.818 0.364 CB 1.204 Z: 9 5.974 1.700 0.511 0.765 0.750 0.625 CB 0.867 Z: 10 13.615 2.014 0.606 0.789 0.889 0.889 CB 1.224 10 residues pruned to eliminate duplicates Z: 21 7.140 1.656 0.479 0.263 0.700 0.450 N 1.220 10 residues pruned to eliminate duplicates Z: 11 5.488 1.870 0.327 0.341 0.700 0.300 CB 1.188 Z: 6 4.824 1.541 0.461 0.486 0.800 0.800 CB 1.215 Z: 11 7.707 1.901 0.395 0.659 0.800 0.600 CB 0.991 11 residues pruned to eliminate duplicates Z: 12 4.369 1.580 0.410 0.349 0.545 0.273 CB 1.276 Z: 9 5.623 1.731 0.407 0.460 0.750 0.500 N 1.134 Z: 14 18.844 1.868 0.838 0.728 0.846 0.308 CB 1.465 14 residues pruned to eliminate duplicates Z: 15 5.899 1.727 0.486 0.345 0.571 0.286 N 1.272 15 residues pruned to eliminate duplicates Z: 6 7.242 1.805 0.526 0.651 0.800 0.600 O 1.277 Z: 9 9.143 1.742 0.522 0.811 1.000 0.625 CB 0.930 Z: 8 2.269 1.563 0.430 0.349 0.571 0.571 CB 0.791 Z: 16 7.019 1.898 0.201 0.309 0.733 0.400 CB 1.341 16 residues pruned to eliminate duplicates Z: 6 4.652 1.563 0.581 0.448 0.800 0.800 CB 1.110 Z: 21 16.966 1.978 0.542 0.487 0.800 0.450 CB 1.574 20 residues pruned to eliminate duplicates Z: 7 3.410 1.532 0.767 0.456 0.667 0.333 CB 0.807 Z: 9 7.064 1.836 -0.030 0.611 0.875 0.750 CB 1.442 9 residues pruned to eliminate duplicates Z: 13 15.480 1.841 0.605 0.801 0.917 0.833 O 1.268 11 residues pruned to eliminate duplicates Z: 10 4.067 1.808 0.365 0.788 0.889 0.778 CB 0.480 4 residues pruned to eliminate duplicates Z: 17 6.396 1.823 0.106 0.736 0.875 0.875 CB 0.733 6 residues pruned to eliminate duplicates Z: 9 5.906 1.687 0.901 0.290 0.625 0.500 N 1.318 Z: 7 2.975 1.653 0.106 0.336 0.667 0.500 N 1.193 Z: 7 4.354 1.812 0.154 0.458 0.667 0.167 O 1.332 7 residues pruned to eliminate duplicates Z: 9 6.419 1.745 0.243 0.576 0.750 0.500 CB 1.296 Z: 17 19.264 1.881 0.738 0.814 0.812 0.500 CB 1.380 28 residues pruned to eliminate duplicates Z: 6 2.106 1.690 0.068 0.458 0.600 0.400 CB 0.908 Z: 12 3.339 1.655 -0.159 0.366 0.818 0.636 CB 1.020 Z: 11 18.429 1.809 0.982 0.800 0.900 0.500 N 1.389 19 residues pruned to eliminate duplicates Z: 7 5.071 1.557 0.731 0.362 0.833 0.500 N 1.069 Z: 9 3.558 1.624 0.084 0.315 0.625 0.375 N 1.402 Z: 10 17.548 2.058 0.516 0.855 1.000 0.667 CB 1.383 10 residues pruned to eliminate duplicates Z: 7 4.099 1.451 0.514 0.486 0.667 0.667 O 1.159 Z: 9 7.771 1.817 0.302 0.447 1.000 0.625 CB 1.226 9 residues pruned to eliminate duplicates Z: 14 21.295 1.901 0.672 0.883 1.000 0.923 CB 1.343 13 residues pruned to eliminate duplicates Z: 8 10.530 1.857 0.509 0.748 1.000 0.857 CB 1.138 Z: 7 10.532 1.961 0.361 0.695 1.000 0.667 O 1.349 7 residues pruned to eliminate duplicates Z: 8 11.127 1.874 0.454 0.859 1.000 1.000 O 1.136 8 residues pruned to eliminate duplicates Z: 9 2.241 1.746 0.193 0.302 0.625 0.375 CB 0.759 Z: 15 7.989 1.733 0.285 0.553 0.714 0.286 CB 1.275 11 residues pruned to eliminate duplicates Z: 7 2.934 1.450 0.466 0.367 0.833 0.333 N 0.780 5 residues pruned to eliminate duplicates Z: 14 8.135 1.564 0.442 0.557 0.846 0.308 CB 1.118 14 residues pruned to eliminate duplicates Z: 6 9.759 1.673 0.987 0.622 0.800 0.800 CB 1.462 Z: 7 2.998 1.726 0.268 0.321 0.667 0.500 CB 1.022 Z: 16 21.981 1.926 0.622 0.888 1.000 0.933 CB 1.309 15 residues pruned to eliminate duplicates Z: 16 13.841 1.755 0.617 0.819 0.800 0.400 CB 1.194 29 residues pruned to eliminate duplicates Z: 25 19.568 1.864 0.520 0.790 0.875 0.500 CB 1.249 25 residues pruned to eliminate duplicates Z: 8 2.044 1.615 0.252 0.358 0.714 0.571 CB 0.623 Z: 8 9.349 1.555 0.495 0.698 1.000 0.714 C 1.269 7 residues pruned to eliminate duplicates Z: 11 5.925 1.810 0.267 0.327 0.700 0.400 CB 1.411 11 residues pruned to eliminate duplicates Z: 22 8.981 1.812 0.435 0.303 0.714 0.238 CB 1.315 16 residues pruned to eliminate duplicates Z: 9 8.203 1.773 0.581 0.803 0.875 0.875 CB 0.908 Z: 32 15.226 1.917 0.587 0.312 0.806 0.419 CB 1.372 32 residues pruned to eliminate duplicates Z: 15 8.790 1.899 0.256 0.597 0.643 0.357 CB 1.396 14 residues pruned to eliminate duplicates Z: 9 3.826 1.606 0.084 0.426 0.625 0.375 CB 1.343 Z: 19 7.072 1.727 0.321 0.251 0.778 0.333 CB 1.250 15 residues pruned to eliminate duplicates Z: 18 10.197 1.828 0.303 0.311 0.824 0.529 CB 1.555 16 residues pruned to eliminate duplicates Z: 6 4.087 1.585 0.412 0.315 0.800 0.400 N 1.252 Z: 8 7.115 1.821 0.066 0.660 1.000 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 8 7.144 1.967 0.407 0.742 1.000 0.857 CB 0.785 8 residues pruned to eliminate duplicates Z: 6 8.156 1.934 0.511 0.509 0.800 0.600 CB 1.546 Z: 6 4.848 1.760 -0.072 0.514 1.000 0.600 N 1.309 Z: 10 10.057 1.821 0.554 0.821 0.889 0.778 CB 1.009 8 residues pruned to eliminate duplicates Z: 18 25.122 1.891 0.856 0.907 0.882 0.588 CB 1.399 18 residues pruned to eliminate duplicates Z: 14 4.933 1.286 0.462 0.533 0.769 0.538 CB 0.916 Z: 9 4.434 1.586 1.023 0.358 0.500 0.375 CB 1.139 Z: 17 9.051 1.889 0.585 0.342 0.688 0.562 CB 1.305 17 residues pruned to eliminate duplicates Z: 9 8.439 1.690 0.929 0.777 0.875 0.875 CB 0.819 5 residues pruned to eliminate duplicates Z: 7 5.763 1.511 0.389 0.874 0.833 0.833 O 0.979 Z: 6 2.373 1.474 0.484 0.509 0.600 0.600 CB 0.802 Z: 6 4.596 1.757 0.389 0.451 0.800 0.600 N 1.107 Z: 6 7.673 1.769 0.920 0.522 0.800 0.800 CB 1.235 Z: 7 5.934 1.680 0.678 0.506 0.667 0.333 O 1.282 Z: 11 5.388 1.788 0.332 0.271 0.700 0.400 CB 1.327 11 residues pruned to eliminate duplicates Z: 9 8.659 1.714 0.624 0.838 0.875 0.750 CB 0.940 Z: 15 9.616 1.856 0.382 0.518 0.786 0.571 CB 1.252 Z: 7 9.639 1.948 0.252 0.673 1.000 0.667 N 1.375 Z: 10 6.672 1.657 0.648 0.477 0.667 0.444 CB 1.250 Z: 11 5.070 1.675 0.110 0.497 0.700 0.600 CB 1.236 9 residues pruned to eliminate duplicates Z: 8 4.027 1.544 0.247 0.307 0.857 0.286 CB 1.142 Z: 7 2.572 1.374 0.617 0.255 0.667 0.500 N 0.940 Z: 8 2.485 1.516 0.039 0.296 0.714 0.429 CB 1.049 6 1.396 1.174 0.287 0.296 0.800 0.600 CB 0.649 ? 9 1.793 1.548 0.108 0.145 0.500 0.250 CB 1.145 ? Z: 10 9.798 1.701 0.438 0.792 1.000 0.778 CB 1.033 18 residues pruned to eliminate duplicates Z: 6 2.642 1.617 0.508 0.175 0.600 0.000 N 1.196 Z: 9 2.706 1.339 0.382 0.357 0.625 0.250 CB 0.965 Z: 17 7.965 1.714 0.789 0.287 0.625 0.250 CB 1.321 Z: 7 3.366 1.323 0.741 0.524 0.667 0.500 N 0.874 Z: 11 6.757 1.769 0.103 0.480 0.800 0.400 N 1.396 11 residues pruned to eliminate duplicates Z: 6 6.431 1.782 0.273 0.649 0.800 0.400 CB 1.379 5 residues pruned to eliminate duplicates Z: 7 4.054 1.620 0.910 0.318 0.667 0.333 N 0.981 Z: 6 3.546 1.340 0.807 0.590 0.800 0.600 N 0.751 Z: 8 12.982 1.814 0.799 0.868 1.000 0.857 CB 1.099 9 residues pruned to eliminate duplicates Z: 20 20.409 1.816 0.670 0.738 0.895 0.632 CB 1.393 19 residues pruned to eliminate duplicates 6 0.551 1.089 -0.048 0.299 0.600 0.400 N 0.496 ? 6 1.016 0.970 0.269 0.297 0.800 0.600 CB 0.579 ? Z: 9 10.425 1.655 0.643 0.732 1.000 0.625 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 2.644 1.407 0.123 0.523 0.800 0.400 N 0.914 Z: 20 27.416 1.964 0.753 0.850 0.895 0.737 CB 1.512 20 residues pruned to eliminate duplicates Z: 14 4.720 1.610 0.311 0.277 0.692 0.308 CB 1.154 12 residues pruned to eliminate duplicates Z: 7 4.483 1.575 0.425 0.325 0.833 0.167 N 1.186 Z: 7 3.429 1.918 0.065 0.404 0.667 0.333 CB 1.138 6 residues pruned to eliminate duplicates Z: 6 4.257 2.063 -0.110 0.692 1.000 0.800 CB 0.870 Z: 8 2.924 1.458 -0.034 0.374 0.857 0.429 CB 1.047 Z: 7 2.644 1.547 0.162 0.083 0.833 0.500 O 1.235 Z: 8 2.490 1.650 0.253 0.410 0.571 0.286 N 0.875 Z: 15 7.789 1.724 0.391 0.388 0.714 0.357 N 1.369 24 residues pruned to eliminate duplicates Z: 7 2.248 1.361 -0.030 0.223 1.000 0.333 CB 0.961 Z: 8 2.492 1.413 0.176 0.288 0.714 0.286 N 1.006 6 1.521 1.461 0.583 0.538 0.400 0.400 CB 0.709 ? Z: 8 7.564 1.690 0.416 0.745 1.000 0.286 N 0.960 Z: 7 3.864 1.402 -0.048 0.517 1.000 0.833 N 1.162 Z: 7 2.015 1.419 0.675 0.283 0.667 0.333 CB 0.664 Z: 6 3.468 1.655 0.315 0.453 0.800 0.200 O 0.934 Z: 12 13.752 1.876 0.466 0.829 0.909 0.545 CB 1.248 11 residues pruned to eliminate duplicates Z: 11 2.278 1.405 0.396 0.303 0.600 0.300 CB 0.762 9 residues pruned to eliminate duplicates 7 1.364 1.303 0.365 0.446 0.500 0.333 N 0.662 ? Z: 6 2.573 1.512 0.217 0.249 1.000 0.400 CB 0.835 Z: 7 2.593 1.574 0.100 0.379 0.833 0.500 CB 0.835 Z: 7 3.726 1.582 0.350 0.250 0.667 0.333 O 1.424 Z: 8 10.807 1.692 0.857 0.799 1.000 0.714 CB 1.001 Z: 9 2.205 1.444 0.502 0.190 0.625 0.500 N 0.834 Z: 9 4.759 1.201 0.881 0.528 0.750 0.375 N 0.967 Z: 10 3.004 1.483 1.019 0.213 0.556 0.333 N 0.844 Z: 7 5.939 1.811 0.532 0.377 0.833 0.333 CB 1.195 3 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.548 1.779 0.981 0.541 0.667 0.500 N 1.260 7 residues pruned to eliminate duplicates Z: 7 12.846 1.842 0.706 0.616 1.000 0.667 N 1.496 7 residues pruned to eliminate duplicates Z: 7 5.310 1.573 0.395 0.555 0.833 0.500 O 1.124 Z: 22 19.980 1.943 0.431 0.876 0.952 0.905 O 1.197 22 residues pruned to eliminate duplicates Z: 7 2.227 1.973 -0.367 0.284 0.667 0.500 CB 1.394 Z: 15 22.680 2.064 0.648 0.791 1.000 0.571 CB 1.381 39 residues pruned to eliminate duplicates Z: 14 18.125 1.961 0.531 0.703 0.923 0.385 CB 1.507 14 residues pruned to eliminate duplicates Z: 23 29.495 2.002 0.628 0.872 1.000 0.864 CB 1.406 24 residues pruned to eliminate duplicates Z: 23 29.338 2.013 0.649 0.827 0.955 0.682 O 1.488 23 residues pruned to eliminate duplicates Z: 19 19.042 1.998 0.524 0.618 0.833 0.500 CB 1.581 19 residues pruned to eliminate duplicates Z: 17 19.759 2.088 0.655 0.639 0.750 0.188 CB 1.673 17 residues pruned to eliminate duplicates Z: 21 16.285 1.945 0.679 0.520 0.750 0.150 CB 1.457 21 residues pruned to eliminate duplicates Z: 18 18.629 2.028 0.511 0.568 0.882 0.235 N 1.564 18 residues pruned to eliminate duplicates Z: 19 19.402 1.848 0.914 0.633 0.889 0.556 CB 1.283 19 residues pruned to eliminate duplicates Z: 22 13.410 2.006 0.665 0.604 0.667 0.333 CB 1.190 22 residues pruned to eliminate duplicates Z: 13 13.457 1.978 0.750 0.556 0.750 0.250 CB 1.416 13 residues pruned to eliminate duplicates Z: 14 11.203 1.949 0.869 0.437 0.615 0.154 CB 1.480 14 residues pruned to eliminate duplicates Z: 24 24.229 2.074 0.656 0.677 0.826 0.348 CB 1.513 24 residues pruned to eliminate duplicates Z: 26 15.864 1.961 0.426 0.620 0.760 0.120 CB 1.333 26 residues pruned to eliminate duplicates Z: 9 19.130 2.049 1.078 0.792 0.750 0.500 N 1.639 9 residues pruned to eliminate duplicates Z: 30 19.175 1.862 0.737 0.578 0.793 0.310 CB 1.288 30 residues pruned to eliminate duplicates Z: 26 22.206 2.019 0.555 0.724 0.880 0.480 CB 1.313 26 residues pruned to eliminate duplicates Z: 23 14.024 1.883 0.584 0.563 0.773 0.409 CB 1.220 23 residues pruned to eliminate duplicates Z: 23 28.682 1.984 0.961 0.779 0.909 0.500 CB 1.352 22 residues pruned to eliminate duplicates Z: 27 26.855 1.888 0.590 0.824 0.962 0.769 CB 1.379 24 residues pruned to eliminate duplicates Z: 7 2.678 1.440 0.000 0.707 1.000 0.667 CB 0.630 7 residues pruned to eliminate duplicates Z: 11 9.863 1.827 0.367 0.702 0.800 0.500 CB 1.298 11 residues pruned to eliminate duplicates Z: 11 4.499 1.651 0.282 0.250 0.700 0.300 CB 1.280 Z: 6 3.960 1.558 0.275 0.522 0.800 0.800 CB 1.090 Z: 8 4.920 1.481 0.340 0.512 0.857 0.429 CB 1.081 14 residues pruned to eliminate duplicates Z: 9 11.242 1.836 0.260 0.825 1.000 0.750 O 1.297 9 residues pruned to eliminate duplicates Z: 18 9.772 1.813 0.298 0.358 0.765 0.471 CB 1.536 18 residues pruned to eliminate duplicates Z: 10 9.377 1.861 0.358 0.548 0.778 0.556 O 1.517 10 residues pruned to eliminate duplicates Z: 21 11.076 1.711 0.368 0.455 0.850 0.550 CB 1.303 25 residues pruned to eliminate duplicates Z: 10 9.425 1.815 0.430 0.640 0.778 0.778 O 1.365 10 residues pruned to eliminate duplicates Z: 11 10.815 1.788 0.409 0.665 0.900 0.300 CB 1.295 Z: 7 13.712 1.887 0.915 0.747 0.833 0.167 O 1.491 18 residues pruned to eliminate duplicates Z: 19 10.536 1.758 0.601 0.455 0.667 0.389 CB 1.386 19 residues pruned to eliminate duplicates Z: 8 9.946 1.807 0.583 0.653 0.857 0.714 O 1.330 8 residues pruned to eliminate duplicates Z: 11 5.660 1.743 0.325 0.410 0.600 0.400 CB 1.420 11 residues pruned to eliminate duplicates Z: 8 13.035 1.866 0.380 0.853 1.000 0.714 CB 1.414 8 residues pruned to eliminate duplicates Z: 22 12.352 1.751 0.484 0.647 0.762 0.524 CB 1.187 22 residues pruned to eliminate duplicates Z: 9 10.524 1.838 0.417 0.758 0.875 0.750 CB 1.298 9 residues pruned to eliminate duplicates Z: 10 7.017 1.732 0.347 0.657 0.667 0.444 CB 1.300 11 residues pruned to eliminate duplicates Z: 7 6.589 1.721 0.651 0.476 0.833 0.333 CB 1.163 7 residues pruned to eliminate duplicates Z: 6 5.740 1.602 0.822 0.262 1.000 0.200 O 1.154 6 residues pruned to eliminate duplicates Z: 19 6.580 1.773 0.096 0.310 0.667 0.222 CB 1.477 7 residues pruned to eliminate duplicates Z: 8 9.392 1.927 0.263 0.656 0.857 0.286 CB 1.472 13 residues pruned to eliminate duplicates Z: 12 9.370 1.647 0.888 0.687 0.909 0.455 CB 0.842 9 residues pruned to eliminate duplicates Z: 7 7.140 1.707 0.469 0.814 0.833 0.333 CB 1.062 7 residues pruned to eliminate duplicates Z: 13 6.912 1.922 0.350 0.302 0.667 0.083 CB 1.438 13 residues pruned to eliminate duplicates Z: 14 8.800 1.893 0.277 0.392 0.769 0.231 N 1.471 14 residues pruned to eliminate duplicates Z: 15 9.348 1.867 0.265 0.467 0.786 0.214 N 1.392 16 residues pruned to eliminate duplicates Z: 6 5.496 1.507 0.507 0.466 1.000 0.400 O 1.120 Z: 6 6.283 1.680 0.593 0.316 1.000 0.800 CB 1.287 12 residues pruned to eliminate duplicates Z: 9 9.677 1.710 0.640 0.605 0.750 0.500 O 1.472 17 residues pruned to eliminate duplicates Z: 12 8.825 1.619 0.848 0.621 0.909 0.636 CB 0.873 9 residues pruned to eliminate duplicates Z: 8 4.141 1.771 0.781 0.461 0.571 0.286 CB 0.904 9 residues pruned to eliminate duplicates Z: 8 6.307 1.744 0.427 0.766 0.857 0.857 CB 0.883 8 residues pruned to eliminate duplicates Z: 14 6.918 1.794 0.661 0.235 0.615 0.308 N 1.424 8 residues pruned to eliminate duplicates Z: 10 11.595 1.704 0.540 0.868 1.000 0.778 CB 1.077 16 residues pruned to eliminate duplicates Z: 11 10.663 1.635 0.542 0.823 1.000 0.500 CB 1.011 11 residues pruned to eliminate duplicates Z: 15 18.037 1.824 0.638 0.607 1.000 0.429 CB 1.457 13 residues pruned to eliminate duplicates Z: 14 8.332 1.751 0.463 0.645 0.769 0.308 CB 1.025 14 residues pruned to eliminate duplicates Z: 16 16.771 1.876 0.780 0.513 0.800 0.200 O 1.601 16 residues pruned to eliminate duplicates Z: 6 4.820 1.789 0.176 0.600 0.800 0.600 N 1.165 7 residues pruned to eliminate duplicates Z: 14 19.707 1.945 0.482 0.812 1.000 0.692 CB 1.445 14 residues pruned to eliminate duplicates Z: 10 11.896 1.986 0.791 0.497 0.778 0.556 CB 1.438 10 residues pruned to eliminate duplicates Z: 17 22.855 1.955 1.010 0.719 0.812 0.438 CB 1.469 17 residues pruned to eliminate duplicates Z: 18 18.413 1.975 0.957 0.576 0.706 0.471 CB 1.522 18 residues pruned to eliminate duplicates Z: 16 17.913 1.995 0.858 0.675 0.867 0.600 CB 1.225 16 residues pruned to eliminate duplicates Z: 16 27.313 2.062 1.018 0.793 0.800 0.600 N 1.638 20 residues pruned to eliminate duplicates Z: 19 14.781 1.983 0.494 0.644 0.722 0.278 CB 1.423 19 residues pruned to eliminate duplicates Z: 18 21.163 2.066 0.947 0.703 0.647 0.353 CB 1.640 18 residues pruned to eliminate duplicates Z: 18 29.941 2.038 0.915 0.745 1.000 0.529 CB 1.495 18 residues pruned to eliminate duplicates Z: 17 31.864 2.072 0.973 0.837 0.938 0.688 N 1.554 17 residues pruned to eliminate duplicates Z: 18 30.314 2.028 0.821 0.783 0.941 0.588 O 1.650 18 residues pruned to eliminate duplicates Z: 19 32.284 2.087 0.749 0.794 0.944 0.611 CB 1.706 19 residues pruned to eliminate duplicates Z: 16 8.612 1.917 0.060 0.439 0.933 0.667 CB 1.248 11 residues pruned to eliminate duplicates Z: 21 26.511 1.880 0.903 0.725 0.900 0.600 N 1.503 23 residues pruned to eliminate duplicates Z: 17 27.440 2.018 0.658 0.785 0.938 0.812 O 1.701 17 residues pruned to eliminate duplicates Z: 20 19.746 1.881 0.832 0.627 0.842 0.316 CB 1.385 20 residues pruned to eliminate duplicates Z: 26 25.511 1.958 0.704 0.728 0.840 0.600 CB 1.483 26 residues pruned to eliminate duplicates Z: 27 18.848 1.873 0.596 0.619 0.808 0.577 CB 1.368 27 residues pruned to eliminate duplicates Z: 12 11.122 1.852 0.359 0.651 0.909 0.636 O 1.273 Z: 10 17.577 2.079 0.442 0.889 1.000 0.889 CB 1.407 24 residues pruned to eliminate duplicates Z: 12 17.988 1.956 0.595 0.895 0.909 0.727 CB 1.370 10 residues pruned to eliminate duplicates Z: 12 16.345 1.898 0.450 0.896 0.909 0.818 CB 1.411 12 residues pruned to eliminate duplicates Z: 11 14.654 1.942 0.267 0.810 1.000 0.800 CB 1.439 11 residues pruned to eliminate duplicates Z: 12 17.475 1.912 0.666 0.780 0.909 0.909 CB 1.421 12 residues pruned to eliminate duplicates Z: 12 16.087 2.022 0.316 0.775 0.909 0.727 CB 1.573 12 residues pruned to eliminate duplicates Z: 12 17.707 1.996 0.491 0.806 0.909 0.455 CB 1.510 12 residues pruned to eliminate duplicates Z: 7 5.910 1.800 0.785 0.499 0.667 0.500 CB 1.128 6 residues pruned to eliminate duplicates 6 1.977 1.293 0.563 0.264 0.600 0.400 O 0.954 ? Z: 8 5.635 1.562 0.822 0.325 0.714 0.714 CB 1.269 8 residues pruned to eliminate duplicates Z: 8 11.608 1.829 1.017 0.543 0.857 0.571 CB 1.331 8 residues pruned to eliminate duplicates Z: 7 6.652 1.540 1.286 0.459 0.833 0.500 CB 0.965 7 residues pruned to eliminate duplicates Z: 18 9.341 1.868 0.562 0.355 0.647 0.176 CB 1.402 18 residues pruned to eliminate duplicates Z: 16 16.348 2.016 0.662 0.447 0.800 0.667 CB 1.664 16 residues pruned to eliminate duplicates Z: 16 10.419 1.887 0.657 0.281 0.733 0.467 N 1.502 16 residues pruned to eliminate duplicates Z: 15 10.083 1.892 0.342 0.333 0.929 0.429 CB 1.372 15 residues pruned to eliminate duplicates Z: 23 15.460 1.896 0.533 0.446 0.864 0.409 CB 1.388 31 residues pruned to eliminate duplicates Z: 6 3.513 1.175 1.019 0.613 0.800 0.600 CB 0.744 6 residues pruned to eliminate duplicates Z: 18 16.490 2.000 0.584 0.384 0.882 0.471 N 1.618 18 residues pruned to eliminate duplicates Z: 20 11.783 2.014 0.471 0.257 0.789 0.421 CB 1.527 20 residues pruned to eliminate duplicates Z: 8 6.523 2.084 0.539 0.360 0.714 0.429 CB 1.252 8 residues pruned to eliminate duplicates Z: 19 12.623 1.993 0.528 0.313 0.778 0.389 CB 1.545 19 residues pruned to eliminate duplicates Z: 16 12.172 1.976 0.717 0.263 0.733 0.467 N 1.655 16 residues pruned to eliminate duplicates Z: 19 9.698 2.011 0.419 0.273 0.722 0.444 CB 1.435 19 residues pruned to eliminate duplicates Z: 7 7.408 2.040 -0.066 0.662 0.833 0.667 O 1.639 7 residues pruned to eliminate duplicates Z: 6 3.512 1.341 0.801 0.300 0.800 0.600 O 1.017 6 residues pruned to eliminate duplicates Z: 13 10.062 1.978 0.150 0.538 0.833 0.750 O 1.476 13 residues pruned to eliminate duplicates Z: 13 9.152 1.927 0.230 0.524 0.833 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 15 8.320 1.943 0.167 0.399 0.786 0.357 CB 1.388 15 residues pruned to eliminate duplicates Z: 11 9.178 2.020 0.275 0.433 0.800 0.600 O 1.511 11 residues pruned to eliminate duplicates Z: 17 12.166 1.922 0.311 0.520 0.875 0.438 CB 1.353 17 residues pruned to eliminate duplicates Z: 16 13.100 1.955 0.244 0.520 0.867 0.467 CB 1.574 18 residues pruned to eliminate duplicates Z: 14 11.515 1.769 0.611 0.669 0.846 0.692 CB 1.133 15 residues pruned to eliminate duplicates Z: 13 8.958 1.722 0.786 0.840 0.917 0.833 CB 0.684 13 residues pruned to eliminate duplicates Z: 8 6.195 1.970 0.482 0.530 0.714 0.429 CB 1.090 8 residues pruned to eliminate duplicates Z: 17 11.709 1.943 0.345 0.540 0.875 0.562 CB 1.231 17 residues pruned to eliminate duplicates Z: 8 8.402 1.894 0.498 0.808 0.714 0.429 CB 1.198 8 residues pruned to eliminate duplicates Z: 8 6.661 1.696 0.376 0.675 0.857 0.571 O 1.072 8 residues pruned to eliminate duplicates Z: 10 12.511 1.845 0.792 0.841 0.778 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 20 15.988 1.928 0.607 0.658 0.789 0.632 CB 1.295 20 residues pruned to eliminate duplicates Z: 20 17.229 1.889 0.632 0.645 0.947 0.737 CB 1.181 22 residues pruned to eliminate duplicates Z: 11 14.357 1.769 0.887 0.919 1.000 1.000 CB 0.959 11 residues pruned to eliminate duplicates Z: 9 9.028 1.779 0.629 0.778 0.875 0.625 CB 0.985 9 residues pruned to eliminate duplicates Z: 12 8.549 1.988 0.286 0.282 0.818 0.364 CB 1.576 12 residues pruned to eliminate duplicates Z: 15 7.831 1.895 0.474 0.282 0.643 0.429 O 1.491 20 residues pruned to eliminate duplicates Z: 7 4.010 1.707 0.247 0.270 0.833 0.500 O 1.199 6 1.823 1.638 0.103 0.185 0.600 0.200 O 1.098 ? Z: 10 4.187 1.198 0.582 0.482 0.889 0.556 O 0.844 10 residues pruned to eliminate duplicates Z: 8 2.247 1.513 0.126 0.210 0.571 0.286 N 1.230 8 residues pruned to eliminate duplicates Z: 6 2.364 1.527 0.183 0.588 0.400 0.000 O 1.345 6 residues pruned to eliminate duplicates Z: 34 8.904 1.813 0.382 0.272 0.636 0.273 CB 1.259 34 residues pruned to eliminate duplicates Z: 11 6.186 1.732 0.703 0.325 0.700 0.200 N 1.149 11 residues pruned to eliminate duplicates Z: 9 2.814 2.012 0.443 0.095 0.625 0.375 CB 0.922 9 residues pruned to eliminate duplicates Z: 24 12.823 1.943 0.629 0.433 0.783 0.522 CB 1.157 24 residues pruned to eliminate duplicates Z: 20 6.364 1.826 0.432 0.294 0.632 0.368 CB 1.114 20 residues pruned to eliminate duplicates Z: 8 7.868 2.074 0.442 0.329 0.857 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 13 7.021 1.986 0.449 0.214 0.750 0.417 CB 1.315 13 residues pruned to eliminate duplicates Z: 11 6.503 1.937 0.459 0.294 0.700 0.400 CB 1.310 11 residues pruned to eliminate duplicates Z: 14 5.122 1.892 0.444 0.222 0.538 0.231 CB 1.337 14 residues pruned to eliminate duplicates Z: 19 7.179 1.887 0.399 0.279 0.611 0.333 CB 1.347 19 residues pruned to eliminate duplicates Z: 11 7.954 1.922 0.438 0.366 0.900 0.400 CB 1.168 Z: 10 14.008 1.958 0.519 0.768 0.889 0.778 O 1.393 10 residues pruned to eliminate duplicates Z: 27 12.740 1.995 0.366 0.317 0.692 0.192 CB 1.622 38 residues pruned to eliminate duplicates Z: 14 8.428 1.848 0.442 0.468 0.769 0.308 CB 1.178 14 residues pruned to eliminate duplicates Z: 19 8.111 1.940 0.536 0.304 0.778 0.500 CB 1.026 19 residues pruned to eliminate duplicates Z: 18 12.235 2.028 0.359 0.489 0.765 0.471 CB 1.424 18 residues pruned to eliminate duplicates Z: 23 12.757 1.886 0.655 0.370 0.818 0.500 CB 1.224 23 residues pruned to eliminate duplicates Z: 29 17.768 2.021 0.337 0.454 0.821 0.429 CB 1.585 29 residues pruned to eliminate duplicates Z: 18 15.969 2.009 0.413 0.633 0.765 0.706 O 1.574 18 residues pruned to eliminate duplicates Z: 27 14.810 1.987 0.360 0.399 0.808 0.385 CB 1.481 27 residues pruned to eliminate duplicates Z: 17 17.582 2.056 0.351 0.581 0.875 0.688 CB 1.674 17 residues pruned to eliminate duplicates Z: 12 8.181 2.103 0.249 0.336 0.727 0.364 O 1.544 12 residues pruned to eliminate duplicates Z: 12 4.291 1.869 0.038 0.128 0.727 0.182 CB 1.460 12 residues pruned to eliminate duplicates Z: 15 15.143 1.946 0.677 0.614 0.857 0.714 CB 1.299 15 residues pruned to eliminate duplicates Z: 9 4.422 1.998 0.049 0.363 0.625 0.625 CB 1.383 9 residues pruned to eliminate duplicates Z: 24 12.236 1.988 0.319 0.334 0.826 0.478 CB 1.411 24 residues pruned to eliminate duplicates Z: 17 10.478 1.972 0.284 0.450 0.812 0.375 CB 1.341 17 residues pruned to eliminate duplicates Z: 29 15.523 1.991 0.546 0.423 0.750 0.464 CB 1.377 29 residues pruned to eliminate duplicates Z: 13 5.167 2.014 0.111 0.316 0.500 0.417 CB 1.634 13 residues pruned to eliminate duplicates Z: 18 5.945 1.690 0.469 0.107 0.706 0.176 CB 1.354 13 residues pruned to eliminate duplicates Z: 14 14.951 1.734 0.608 0.818 0.923 0.692 CB 1.223 38 residues pruned to eliminate duplicates Z: 9 7.967 1.751 0.334 0.668 0.750 0.500 O 1.376 9 residues pruned to eliminate duplicates Z: 12 6.699 1.591 0.426 0.372 0.909 0.545 CB 1.123 12 residues pruned to eliminate duplicates Z: 16 11.465 1.722 0.287 0.561 0.933 0.467 CB 1.350 16 residues pruned to eliminate duplicates Z: 9 12.577 1.805 0.682 0.623 1.000 0.625 CB 1.304 Z: 11 10.800 1.881 0.549 0.782 0.900 0.600 CB 1.016 20 residues pruned to eliminate duplicates Z: 13 10.555 1.815 0.576 0.532 0.750 0.583 CB 1.375 13 residues pruned to eliminate duplicates Z: 7 8.004 1.888 0.763 0.696 0.833 0.667 CB 0.985 7 residues pruned to eliminate duplicates Z: 12 19.855 1.965 0.711 0.820 1.000 0.818 CB 1.349 11 residues pruned to eliminate duplicates Z: 21 16.148 1.712 0.537 0.822 0.850 0.700 CB 1.222 16 residues pruned to eliminate duplicates Z: 12 16.308 1.917 0.715 0.833 0.909 0.727 CB 1.234 12 residues pruned to eliminate duplicates Z: 6 4.909 1.695 0.466 0.448 0.800 0.600 CB 1.164 6 residues pruned to eliminate duplicates Z: 16 17.759 1.896 0.711 0.675 1.000 0.533 CB 1.203 16 residues pruned to eliminate duplicates Z: 7 10.344 1.881 0.908 0.700 1.000 0.833 CB 0.980 17 residues pruned to eliminate duplicates Z: 13 11.424 1.656 0.910 0.630 0.917 0.417 CB 1.006 13 residues pruned to eliminate duplicates Z: 15 17.129 1.864 0.777 0.768 0.929 0.357 CB 1.174 15 residues pruned to eliminate duplicates Z: 13 13.011 1.827 0.753 0.672 0.750 0.500 CB 1.335 13 residues pruned to eliminate duplicates Z: 14 7.443 1.769 0.613 0.486 0.692 0.385 N 1.060 14 residues pruned to eliminate duplicates Z: 9 6.688 1.810 0.488 0.544 0.750 0.250 CB 1.121 9 residues pruned to eliminate duplicates Z: 17 7.880 1.778 0.240 0.558 0.750 0.625 CB 1.126 17 residues pruned to eliminate duplicates Z: 26 13.529 1.767 0.410 0.375 0.840 0.440 CB 1.477 26 residues pruned to eliminate duplicates Z: 7 4.784 1.867 0.016 0.412 0.833 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 11 7.193 1.907 0.452 0.448 0.700 0.400 CB 1.238 11 residues pruned to eliminate duplicates Z: 20 21.715 1.880 0.551 0.724 1.000 0.684 CB 1.396 20 residues pruned to eliminate duplicates Z: 19 22.513 1.856 0.621 0.752 1.000 0.556 CB 1.409 19 residues pruned to eliminate duplicates Z: 12 20.708 1.982 0.716 0.898 1.000 0.909 CB 1.314 12 residues pruned to eliminate duplicates Z: 12 22.376 2.016 0.713 0.705 1.000 0.636 CB 1.621 12 residues pruned to eliminate duplicates Z: 29 17.983 1.829 0.600 0.535 0.893 0.464 CB 1.257 29 residues pruned to eliminate duplicates Z: 12 9.123 1.822 0.589 0.534 0.727 0.545 CB 1.264 12 residues pruned to eliminate duplicates Z: 18 17.133 1.876 0.504 0.701 0.941 0.706 CB 1.303 18 residues pruned to eliminate duplicates Z: 17 11.361 1.857 0.278 0.630 0.812 0.688 CB 1.303 17 residues pruned to eliminate duplicates Z: 21 18.531 1.886 0.529 0.724 0.950 0.700 CB 1.236 21 residues pruned to eliminate duplicates Z: 20 18.237 1.888 0.484 0.721 0.895 0.579 CB 1.366 20 residues pruned to eliminate duplicates Z: 16 12.035 1.818 0.451 0.558 0.867 0.600 CB 1.286 16 residues pruned to eliminate duplicates Z: 19 18.501 1.934 0.395 0.733 0.944 0.833 CB 1.388 19 residues pruned to eliminate duplicates Z: 21 13.361 1.798 0.454 0.661 0.900 0.600 CB 1.094 21 residues pruned to eliminate duplicates Z: 10 10.441 1.814 0.483 0.415 1.000 0.222 CB 1.414 10 residues pruned to eliminate duplicates Z: 8 6.067 1.675 0.434 0.405 1.000 0.143 CB 1.054 Z: 11 10.705 1.834 0.589 0.819 0.900 0.800 CB 0.979 11 residues pruned to eliminate duplicates Z: 15 7.632 1.941 0.457 0.395 0.643 0.357 CB 1.254 15 residues pruned to eliminate duplicates Z: 9 6.679 1.869 0.426 0.729 0.750 0.500 CB 0.961 9 residues pruned to eliminate duplicates Z: 17 9.377 1.928 0.375 0.424 0.750 0.375 CB 1.275 17 residues pruned to eliminate duplicates Z: 9 5.427 1.888 0.280 0.448 0.875 0.500 CB 0.958 9 residues pruned to eliminate duplicates Z: 12 5.540 1.870 0.425 0.289 0.727 0.455 CB 1.092 12 residues pruned to eliminate duplicates Z: 13 6.962 1.949 0.393 0.415 0.667 0.417 CB 1.213 13 residues pruned to eliminate duplicates Z: 14 9.852 2.001 0.582 0.409 0.692 0.385 CB 1.372 14 residues pruned to eliminate duplicates Z: 7 7.988 2.115 0.471 0.456 0.833 0.167 CB 1.315 Z: 6 4.310 2.017 0.253 0.274 0.800 0.600 CB 1.232 6 residues pruned to eliminate duplicates Z: 14 7.287 1.913 0.418 0.296 0.769 0.308 CB 1.216 19 residues pruned to eliminate duplicates Z: 6 2.818 1.589 0.703 0.408 0.600 0.200 O 0.855 6 residues pruned to eliminate duplicates Z: 17 7.589 1.960 0.501 0.363 0.625 0.375 CB 1.196 17 residues pruned to eliminate duplicates Z: 13 10.566 1.963 0.474 0.355 0.917 0.417 CB 1.344 13 residues pruned to eliminate duplicates Z: 11 9.867 1.954 0.096 0.454 0.900 0.600 CB 1.697 11 residues pruned to eliminate duplicates Z: 15 11.966 1.892 0.166 0.457 1.000 0.786 O 1.514 15 residues pruned to eliminate duplicates Z: 10 7.823 1.885 0.223 0.441 0.778 0.556 O 1.546 10 residues pruned to eliminate duplicates Z: 16 13.134 1.851 0.551 0.443 0.933 0.733 CB 1.342 16 residues pruned to eliminate duplicates Z: 12 12.120 1.896 0.326 0.505 1.000 0.727 CB 1.447 12 residues pruned to eliminate duplicates Z: 17 14.038 1.714 0.456 0.604 0.938 0.562 CB 1.358 17 residues pruned to eliminate duplicates Z: 15 11.900 1.854 0.204 0.640 0.929 0.357 CB 1.345 15 residues pruned to eliminate duplicates Z: 22 13.367 1.780 0.386 0.580 1.000 0.714 CB 1.095 17 residues pruned to eliminate duplicates Z: 13 9.785 1.715 0.523 0.732 0.917 0.833 CB 0.958 13 residues pruned to eliminate duplicates Z: 17 14.170 1.801 0.551 0.628 0.938 0.688 CB 1.199 22 residues pruned to eliminate duplicates Z: 9 7.363 1.782 0.388 0.831 0.875 0.875 CB 0.904 9 residues pruned to eliminate duplicates Z: 18 10.077 1.691 0.408 0.498 0.882 0.647 CB 1.165 9 residues pruned to eliminate duplicates Z: 8 5.992 1.797 0.382 0.770 0.714 0.714 CB 1.005 8 residues pruned to eliminate duplicates Z: 21 13.902 1.853 0.614 0.532 0.900 0.600 CB 1.119 21 residues pruned to eliminate duplicates Z: 9 5.322 1.713 0.186 0.569 0.750 0.250 CB 1.155 9 residues pruned to eliminate duplicates Z: 9 7.171 1.814 0.377 0.541 0.875 0.375 CB 1.114 9 residues pruned to eliminate duplicates Z: 26 12.042 1.777 0.349 0.449 0.840 0.400 CB 1.260 26 residues pruned to eliminate duplicates Z: 19 13.796 1.863 0.446 0.608 0.889 0.556 CB 1.225 19 residues pruned to eliminate duplicates Z: 18 12.300 1.761 0.618 0.488 0.882 0.353 CB 1.201 18 residues pruned to eliminate duplicates Z: 13 10.364 1.877 0.602 0.492 0.667 0.417 O 1.503 13 residues pruned to eliminate duplicates Z: 27 14.503 1.726 0.602 0.431 0.769 0.269 CB 1.436 35 residues pruned to eliminate duplicates Z: 9 17.465 1.649 0.977 0.848 1.000 0.875 O 1.406 9 residues pruned to eliminate duplicates Z: 12 16.294 2.086 0.735 0.639 0.909 0.909 CB 1.311 14 residues pruned to eliminate duplicates Z: 9 7.309 1.829 0.629 0.653 0.875 0.375 CB 0.860 9 residues pruned to eliminate duplicates Z: 11 14.353 2.094 0.511 0.605 1.000 0.700 CB 1.298 11 residues pruned to eliminate duplicates Z: 11 15.107 2.077 0.663 0.564 1.000 0.600 CB 1.300 12 residues pruned to eliminate duplicates Z: 6 5.550 1.544 0.548 0.443 1.000 0.600 CB 1.102 3 residues pruned to eliminate duplicates Z: 7 6.543 1.765 0.533 0.677 0.833 0.667 CB 1.006 Z: 8 6.290 1.711 0.569 0.781 0.857 0.857 CB 0.807 6 residues pruned to eliminate duplicates Z: 6 8.956 1.810 0.685 0.867 1.000 0.400 CB 0.960 6 residues pruned to eliminate duplicates Z: 15 8.937 1.830 0.546 0.444 0.857 0.500 CB 1.043 23 residues pruned to eliminate duplicates Z: 6 8.075 1.925 0.593 0.682 0.800 0.400 CB 1.245 6 residues pruned to eliminate duplicates Z: 12 7.471 1.863 0.459 0.412 0.818 0.455 CB 1.111 12 residues pruned to eliminate duplicates Z: 7 6.284 1.746 0.208 0.500 0.833 0.333 N 1.460 Z: 7 7.222 1.770 0.507 0.830 0.667 0.667 CB 1.247 5 residues pruned to eliminate duplicates Z: 8 4.996 1.707 0.509 0.728 0.571 0.143 CB 1.045 8 residues pruned to eliminate duplicates Z: 13 10.203 1.610 0.643 0.708 0.750 0.417 O 1.229 9 residues pruned to eliminate duplicates Z: 8 7.756 1.655 0.706 0.893 0.857 0.571 CB 0.870 9 residues pruned to eliminate duplicates Z: 9 9.101 1.654 0.657 0.769 0.750 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 11 6.903 1.836 0.268 0.450 0.800 0.500 CB 1.234 10 residues pruned to eliminate duplicates Z: 6 2.549 1.449 0.137 0.405 0.800 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 12 7.081 1.797 0.168 0.432 0.818 0.273 CB 1.333 12 residues pruned to eliminate duplicates Z: 9 4.435 1.789 0.050 0.402 0.750 0.375 CB 1.234 9 residues pruned to eliminate duplicates Z: 8 14.328 1.905 0.545 0.690 1.000 0.714 CB 1.545 7 residues pruned to eliminate duplicates Z: 15 20.260 1.824 0.701 0.916 1.000 0.857 O 1.232 15 residues pruned to eliminate duplicates Z: 22 13.041 1.788 0.271 0.485 0.952 0.524 CB 1.335 22 residues pruned to eliminate duplicates Z: 21 17.108 1.865 0.468 0.592 0.900 0.500 CB 1.422 21 residues pruned to eliminate duplicates Z: 20 18.368 1.905 0.561 0.576 0.895 0.632 O 1.471 20 residues pruned to eliminate duplicates Z: 21 19.924 1.776 0.630 0.885 0.950 0.800 CB 1.170 21 residues pruned to eliminate duplicates Z: 13 17.821 1.991 0.744 0.736 0.833 0.583 CB 1.439 13 residues pruned to eliminate duplicates Z: 20 13.759 1.812 0.391 0.561 0.947 0.316 CB 1.246 20 residues pruned to eliminate duplicates Z: 18 10.990 1.792 0.448 0.494 0.765 0.176 N 1.351 18 residues pruned to eliminate duplicates Z: 20 17.484 1.874 0.447 0.619 1.000 0.737 CB 1.323 20 residues pruned to eliminate duplicates Z: 13 8.021 1.869 0.291 0.481 0.750 0.417 CB 1.304 13 residues pruned to eliminate duplicates Z: 24 13.746 1.826 0.454 0.559 0.783 0.391 CB 1.304 24 residues pruned to eliminate duplicates Z: 9 7.288 1.763 0.439 0.551 0.750 0.375 CB 1.288 9 residues pruned to eliminate duplicates Z: 9 15.379 1.914 0.972 0.766 0.750 0.500 CB 1.517 9 residues pruned to eliminate duplicates Z: 23 15.573 1.790 0.582 0.498 0.818 0.545 CB 1.435 23 residues pruned to eliminate duplicates Z: 23 13.792 1.614 0.562 0.534 0.864 0.455 CB 1.306 19 residues pruned to eliminate duplicates Z: 20 26.877 1.840 0.784 0.894 1.000 0.789 CB 1.348 20 residues pruned to eliminate duplicates Z: 16 9.534 1.830 0.564 0.712 0.667 0.267 CB 1.065 16 residues pruned to eliminate duplicates Z: 20 19.632 1.862 0.728 0.773 0.895 0.368 CB 1.229 21 residues pruned to eliminate duplicates Z: 8 5.857 1.690 0.391 0.604 0.714 0.286 CB 1.194 Z: 9 4.450 1.436 0.589 0.495 0.625 0.125 CB 1.108 9 residues pruned to eliminate duplicates 8 1.984 1.587 0.446 0.514 0.714 0.143 CB 0.451 ? 6 1.233 1.701 -0.099 0.423 0.600 0.400 CB 0.649 ? Z: 26 15.999 1.706 0.668 0.830 0.880 0.680 CB 0.961 35 residues pruned to eliminate duplicates Z: 21 13.774 1.656 0.678 0.778 0.850 0.400 CB 1.020 21 residues pruned to eliminate duplicates Z: 10 9.320 1.605 0.667 0.596 0.889 0.667 CB 1.192 Z: 18 13.744 1.686 0.746 0.809 0.824 0.588 CB 1.050 28 residues pruned to eliminate duplicates Z: 13 8.579 1.694 0.379 0.554 0.833 0.167 CB 1.207 13 residues pruned to eliminate duplicates Z: 18 8.986 1.772 0.393 0.526 0.706 0.471 CB 1.220 Z: 6 10.258 1.886 0.551 0.827 1.000 0.600 CB 1.181 24 residues pruned to eliminate duplicates Z: 20 11.729 1.688 0.583 0.452 0.842 0.474 CB 1.255 20 residues pruned to eliminate duplicates Z: 8 10.601 1.902 0.613 0.729 0.857 0.571 CB 1.240 8 residues pruned to eliminate duplicates Z: 17 8.689 1.776 0.453 0.472 0.812 0.562 CB 1.066 17 residues pruned to eliminate duplicates Z: 25 9.192 1.686 0.419 0.545 0.708 0.458 CB 1.060 25 residues pruned to eliminate duplicates Z: 22 14.303 1.718 0.558 0.758 0.905 0.571 CB 1.024 22 residues pruned to eliminate duplicates Z: 22 12.209 1.716 0.472 0.552 0.810 0.429 CB 1.239 22 residues pruned to eliminate duplicates Z: 8 8.092 1.766 0.889 0.613 0.857 0.714 CB 0.961 8 residues pruned to eliminate duplicates Z: 10 5.785 1.509 0.630 0.577 0.667 0.556 CB 1.091 Z: 17 12.219 1.643 0.641 0.865 0.875 0.562 CB 0.949 27 residues pruned to eliminate duplicates Z: 12 6.989 1.533 0.320 0.557 0.909 0.364 CB 1.084 12 residues pruned to eliminate duplicates Z: 9 6.890 1.584 0.659 0.666 0.750 0.500 O 1.060 9 residues pruned to eliminate duplicates Z: 14 9.394 1.698 0.399 0.659 0.769 0.308 CB 1.230 14 residues pruned to eliminate duplicates Z: 10 12.632 1.864 0.569 0.672 0.889 0.667 CB 1.383 11 residues pruned to eliminate duplicates Z: 11 14.134 1.757 0.711 0.690 0.900 0.600 O 1.388 11 residues pruned to eliminate duplicates Z: 7 6.871 1.879 0.546 0.438 0.667 0.667 CB 1.544 7 residues pruned to eliminate duplicates Z: 7 9.472 1.841 0.445 0.650 0.833 0.500 CB 1.517 7 residues pruned to eliminate duplicates Z: 9 9.677 1.728 0.601 0.670 0.750 0.500 CB 1.409 9 residues pruned to eliminate duplicates Z: 10 8.338 1.835 0.618 0.527 0.667 0.444 CB 1.367 10 residues pruned to eliminate duplicates Z: 8 4.265 1.760 0.599 0.373 0.571 0.429 N 1.149 Z: 9 5.942 2.114 1.081 0.162 0.500 0.375 CB 1.443 7 residues pruned to eliminate duplicates Z: 9 6.785 1.915 0.484 0.218 0.875 0.500 CB 1.343 19 residues pruned to eliminate duplicates Z: 16 7.987 1.911 0.606 0.191 0.667 0.400 CB 1.459 15 residues pruned to eliminate duplicates Z: 6 2.346 1.536 -0.287 0.511 1.000 0.400 CB 0.948 Z: 6 4.169 1.768 0.074 0.422 1.000 0.200 N 1.065 6 residues pruned to eliminate duplicates Z: 11 9.053 2.005 0.361 0.466 0.800 0.600 CB 1.357 11 residues pruned to eliminate duplicates Z: 8 3.560 1.640 0.191 0.252 0.714 0.286 N 1.282 7 residues pruned to eliminate duplicates Z: 7 10.085 1.739 0.566 0.527 1.000 0.500 N 1.472 7 residues pruned to eliminate duplicates Z: 14 7.655 1.885 0.370 0.341 0.846 0.462 CB 1.156 25 residues pruned to eliminate duplicates 445 residues left after pruning, divided into chains as follows: A: 12 B: 8 C: 24 D: 7 E: 7 F: 27 G: 16 H: 11 I: 19 J: 12 K: 23 L: 21 M: 7 N: 39 O: 20 P: 18 Q: 26 R: 27 S: 15 T: 12 U: 9 V: 48 W: 12 X: 6 Y: 19 CC for partial structure against native data = 32.31 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.756, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.866, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.875, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.882, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.881, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.881, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.878, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.876, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.872, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2380 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 515 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 4.203 1.833 0.388 0.161 0.600 0.400 CB 1.317 B: 9 12.691 1.974 0.463 0.536 0.875 0.750 N 1.715 C: 17 27.749 1.944 0.713 0.884 1.000 0.750 O 1.505 D: 6 2.939 1.551 0.625 0.330 0.600 0.400 O 1.046 E: 6 8.033 2.000 0.076 0.593 1.000 0.600 CB 1.527 F: 19 27.373 1.947 0.744 0.867 0.944 0.889 O 1.471 17 residues pruned to eliminate duplicates G: 18 7.771 2.088 0.425 0.214 0.647 0.529 CB 1.372 H: 7 4.985 1.915 -0.078 0.559 0.833 0.667 CB 1.306 I: 15 10.378 1.914 0.160 0.589 0.929 0.714 CB 1.236 8 residues pruned to eliminate duplicates J: 11 8.818 1.693 0.167 0.788 0.900 0.600 O 1.218 K: 20 32.893 1.963 0.791 0.884 1.000 0.737 O 1.551 19 residues pruned to eliminate duplicates L: 10 11.906 1.669 0.603 0.786 0.889 0.667 O 1.297 10 residues pruned to eliminate duplicates M: 16 8.811 2.013 0.279 0.227 0.800 0.333 CB 1.519 10 residues pruned to eliminate duplicates N: 12 12.672 1.643 0.556 0.725 0.909 0.636 CB 1.342 13 residues pruned to eliminate duplicates O: 7 6.655 2.007 0.684 0.377 0.667 0.500 CB 1.375 P: 9 7.147 1.859 0.427 0.543 0.750 0.375 CB 1.217 7 residues pruned to eliminate duplicates Q: 11 5.348 1.629 0.533 0.146 0.800 0.500 CB 1.310 R: 9 14.119 2.133 0.789 0.764 0.750 0.625 CB 1.379 9 residues pruned to eliminate duplicates S: 7 11.448 1.877 0.271 0.690 1.000 1.000 N 1.646 T: 9 11.844 1.850 0.696 0.857 1.000 0.875 CB 0.984 U: 13 23.071 2.023 0.818 0.781 1.000 0.583 CB 1.414 V: 12 18.646 1.920 0.547 0.879 1.000 0.727 CB 1.373 W: 6 2.596 1.451 0.483 0.501 0.600 0.400 CB 0.899 X: 14 22.412 1.884 0.999 0.803 1.000 0.462 CB 1.266 13 residues pruned to eliminate duplicates Y: 12 10.231 1.957 0.562 0.676 0.909 0.818 CB 0.944 Z: 22 11.975 1.936 0.281 0.501 0.810 0.429 CB 1.300 Z: 7 12.015 1.839 0.357 0.679 1.000 1.000 N 1.666 7 residues pruned to eliminate duplicates Z: 14 7.237 1.861 0.359 0.416 0.769 0.308 CB 1.127 Z: 10 15.805 1.948 0.576 0.829 1.000 0.889 O 1.292 10 residues pruned to eliminate duplicates Z: 13 9.660 1.988 0.371 0.384 0.833 0.583 CB 1.389 14 residues pruned to eliminate duplicates Z: 22 18.442 2.018 0.373 0.818 0.905 0.810 CB 1.218 11 residues pruned to eliminate duplicates Z: 10 5.785 1.640 0.168 0.515 0.778 0.667 CB 1.276 Z: 6 2.370 1.886 -0.062 0.345 0.600 0.400 CB 1.180 Z: 7 6.810 1.899 0.866 0.849 1.000 1.000 CB 0.582 Z: 7 4.452 1.698 -0.074 0.459 0.833 0.500 CB 1.448 Z: 23 9.847 1.925 0.521 0.261 0.682 0.364 CB 1.382 21 residues pruned to eliminate duplicates Z: 10 5.111 1.784 0.052 0.558 0.778 0.444 N 1.103 Z: 7 12.989 2.055 0.902 0.559 0.833 0.667 CB 1.537 7 residues pruned to eliminate duplicates Z: 8 5.159 1.768 0.179 0.471 0.857 0.571 N 1.124 Z: 16 8.169 1.746 0.684 0.270 0.733 0.600 CB 1.270 16 residues pruned to eliminate duplicates Z: 11 5.829 1.570 0.944 0.703 0.900 0.800 CB 0.558 Z: 6 4.872 1.768 0.615 0.498 0.800 0.600 CB 0.956 Z: 14 7.384 1.934 0.279 0.359 0.692 0.462 CB 1.392 14 residues pruned to eliminate duplicates Z: 11 14.395 1.771 0.538 0.883 1.000 0.800 CB 1.209 8 residues pruned to eliminate duplicates Z: 16 22.888 1.850 0.646 0.918 1.000 1.000 CB 1.369 Z: 9 9.022 1.709 0.629 0.481 0.875 0.375 N 1.335 Z: 12 3.745 1.645 0.231 0.253 0.636 0.091 CB 1.163 Z: 11 18.096 2.074 0.450 0.882 0.900 0.900 O 1.531 11 residues pruned to eliminate duplicates Z: 16 8.860 2.036 0.390 0.304 0.667 0.333 CB 1.508 15 residues pruned to eliminate duplicates Z: 7 3.016 1.569 0.594 0.675 0.500 0.500 O 0.838 Z: 20 32.269 1.963 0.777 0.917 1.000 0.842 O 1.497 20 residues pruned to eliminate duplicates Z: 12 6.935 1.825 0.298 0.213 0.909 0.545 CB 1.361 Z: 16 8.687 1.866 0.718 0.172 0.667 0.267 CB 1.563 16 residues pruned to eliminate duplicates Z: 12 4.721 1.741 0.558 0.296 0.727 0.455 CB 0.907 Z: 6 4.930 1.798 0.365 0.654 0.800 0.800 CB 0.973 Z: 12 8.201 1.972 1.080 0.264 0.545 0.364 CB 1.446 Z: 7 3.474 1.820 -0.092 0.799 1.000 0.833 CB 0.660 Z: 7 4.600 1.657 0.420 0.716 0.833 0.667 CB 0.788 7 residues pruned to eliminate duplicates Z: 8 4.206 1.807 0.356 0.345 0.571 0.429 N 1.344 8 residues pruned to eliminate duplicates Z: 7 7.305 2.008 0.105 0.515 0.833 0.833 CB 1.589 Z: 14 7.762 1.829 0.556 0.289 0.692 0.615 CB 1.384 14 residues pruned to eliminate duplicates Z: 6 5.945 1.858 0.158 0.571 0.800 0.400 CB 1.443 11 residues pruned to eliminate duplicates Z: 19 9.587 1.861 0.468 0.826 1.000 0.833 CB 0.624 Z: 11 8.980 1.955 0.457 0.412 0.700 0.400 O 1.561 Z: 15 12.683 1.867 0.293 0.785 0.786 0.429 CB 1.392 15 residues pruned to eliminate duplicates Z: 7 4.993 1.712 0.526 0.457 0.667 0.667 O 1.223 Z: 22 8.012 1.945 0.361 0.224 0.619 0.429 CB 1.474 18 residues pruned to eliminate duplicates Z: 6 4.071 1.769 0.715 0.494 0.600 0.600 N 1.006 Z: 8 4.087 1.965 0.047 0.255 0.714 0.571 CB 1.393 Z: 9 10.154 1.811 0.190 0.861 1.000 0.750 CB 1.224 Z: 11 10.852 1.853 0.653 0.373 0.900 0.600 CB 1.426 Z: 6 2.588 1.506 0.522 0.366 1.000 0.400 CB 0.583 Z: 16 10.288 1.814 0.472 0.598 0.867 0.667 CB 1.045 17 residues pruned to eliminate duplicates Z: 7 12.608 1.986 0.715 0.823 1.000 0.833 CB 1.143 Z: 7 5.353 1.726 0.529 0.794 1.000 1.000 CB 0.640 7 residues pruned to eliminate duplicates Z: 9 3.074 1.584 0.449 0.313 0.500 0.250 N 1.164 Z: 16 11.682 1.869 0.322 0.525 0.933 0.533 CB 1.275 28 residues pruned to eliminate duplicates Z: 6 5.260 1.551 0.422 0.730 1.000 0.600 N 0.867 Z: 17 9.130 1.804 0.505 0.499 0.625 0.312 N 1.347 Z: 11 18.574 1.932 0.773 0.841 0.900 0.800 CB 1.421 11 residues pruned to eliminate duplicates Z: 14 10.315 1.874 0.381 0.323 0.923 0.462 N 1.455 Z: 10 5.004 1.568 0.373 0.386 0.778 0.667 N 1.123 Z: 16 34.504 1.985 1.024 0.920 1.000 0.933 O 1.561 16 residues pruned to eliminate duplicates Z: 8 4.245 1.563 0.515 0.778 0.857 0.857 CB 0.619 15 residues pruned to eliminate duplicates Z: 9 10.105 1.568 0.666 0.801 0.875 0.375 CB 1.201 Z: 7 2.904 1.605 0.795 0.248 0.667 0.333 CB 0.825 Z: 7 4.055 1.608 0.025 0.438 0.833 0.500 N 1.284 Z: 24 20.420 1.972 0.534 0.815 0.870 0.435 CB 1.231 37 residues pruned to eliminate duplicates Z: 6 5.375 1.656 0.488 0.649 0.800 0.600 O 1.062 Z: 19 6.499 1.842 0.305 0.349 0.778 0.222 CB 0.965 Z: 12 6.946 1.675 -0.013 0.746 0.909 0.364 CB 1.118 6 1.940 1.601 -0.042 0.496 0.800 0.800 CB 0.710 ? Z: 8 10.299 1.757 0.988 0.682 0.714 0.429 O 1.320 7 residues pruned to eliminate duplicates Z: 8 7.076 1.872 0.754 0.353 0.714 0.429 N 1.336 8 residues pruned to eliminate duplicates Z: 13 8.290 1.769 0.282 0.416 0.750 0.667 CB 1.535 7 residues pruned to eliminate duplicates Z: 6 4.450 1.695 -0.061 0.635 0.800 0.800 CB 1.377 Z: 10 18.416 1.879 0.915 0.822 1.000 0.778 CB 1.291 10 residues pruned to eliminate duplicates Z: 12 6.414 1.728 0.410 0.301 0.909 0.636 CB 1.090 Z: 9 8.857 1.583 0.555 0.570 0.875 0.500 CB 1.358 Z: 11 7.303 1.806 0.541 0.440 0.700 0.600 CB 1.261 7 residues pruned to eliminate duplicates Z: 6 4.625 1.995 -0.080 0.459 1.000 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 16 8.219 1.762 0.585 0.346 0.667 0.467 CB 1.347 26 residues pruned to eliminate duplicates Z: 9 6.921 1.642 0.710 0.559 0.875 0.500 CB 0.941 9 residues pruned to eliminate duplicates Z: 8 5.008 1.645 0.439 0.587 0.571 0.429 N 1.287 8 residues pruned to eliminate duplicates Z: 7 3.650 1.873 0.058 0.418 0.833 0.333 CB 0.983 Z: 6 7.117 2.006 0.960 0.839 1.000 1.000 CB 0.605 6 residues pruned to eliminate duplicates Z: 6 2.633 1.312 0.673 0.314 0.600 0.400 O 1.098 Z: 8 5.368 1.926 0.033 0.492 0.714 0.429 CB 1.440 Z: 16 12.609 1.805 0.587 0.751 0.733 0.600 CB 1.240 6 residues pruned to eliminate duplicates Z: 20 29.015 1.865 0.863 0.877 1.000 0.737 CB 1.391 15 residues pruned to eliminate duplicates Z: 9 9.139 1.869 0.363 0.655 0.875 0.625 CB 1.254 11 residues pruned to eliminate duplicates Z: 17 9.730 1.827 0.709 0.590 0.688 0.250 CB 1.040 10 residues pruned to eliminate duplicates Z: 17 16.522 2.093 0.453 0.550 0.875 0.500 CB 1.479 20 residues pruned to eliminate duplicates Z: 6 3.932 1.669 0.522 0.362 0.600 0.600 CB 1.338 Z: 16 10.508 1.944 0.276 0.363 0.867 0.600 CB 1.463 8 residues pruned to eliminate duplicates Z: 10 8.043 1.975 0.703 0.424 0.778 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 7 3.861 1.982 0.272 0.355 0.500 0.333 CB 1.462 Z: 7 3.618 1.732 0.356 0.255 0.667 0.333 CB 1.250 Z: 14 15.560 1.791 0.504 0.816 0.923 0.692 CB 1.318 22 residues pruned to eliminate duplicates Z: 8 7.119 1.891 0.282 0.395 0.857 0.714 CB 1.447 Z: 8 5.847 1.746 0.118 0.435 0.857 0.429 N 1.412 Z: 12 5.849 1.520 0.250 0.722 0.818 0.636 CB 0.928 12 residues pruned to eliminate duplicates Z: 7 4.599 1.568 0.470 0.469 0.667 0.333 N 1.261 Z: 11 5.161 2.033 0.103 0.324 0.700 0.300 CB 1.261 11 residues pruned to eliminate duplicates Z: 21 10.854 2.025 0.567 0.326 0.700 0.450 CB 1.324 21 residues pruned to eliminate duplicates Z: 8 8.559 1.625 0.538 0.657 0.857 0.571 CB 1.305 Z: 14 10.548 1.883 0.349 0.510 0.769 0.462 CB 1.482 16 residues pruned to eliminate duplicates Z: 14 3.017 1.428 0.691 0.153 0.538 0.308 O 0.986 Z: 15 4.724 1.590 0.607 0.348 0.571 0.357 CB 1.019 Z: 7 3.924 1.399 0.521 0.610 0.667 0.667 CB 1.017 5 residues pruned to eliminate duplicates Z: 16 16.694 1.779 0.595 0.864 0.933 0.600 CB 1.194 16 residues pruned to eliminate duplicates Z: 12 8.503 2.007 0.059 0.470 0.909 0.636 CB 1.367 12 residues pruned to eliminate duplicates Z: 13 9.581 1.795 0.755 0.768 0.917 0.583 CB 0.755 Z: 9 16.835 1.890 0.479 0.860 1.000 1.000 N 1.567 9 residues pruned to eliminate duplicates Z: 6 2.099 1.585 0.128 0.445 0.800 0.400 CB 0.694 Z: 7 8.345 1.951 0.641 0.441 0.833 0.667 CB 1.356 7 residues pruned to eliminate duplicates Z: 8 3.978 1.882 0.472 0.531 0.571 0.571 CB 0.922 Z: 16 22.130 1.839 0.764 0.900 1.000 0.800 CB 1.258 15 residues pruned to eliminate duplicates Z: 20 9.636 1.924 0.499 0.403 0.684 0.526 CB 1.241 20 residues pruned to eliminate duplicates Z: 8 5.995 1.739 0.835 0.638 0.714 0.571 CB 0.873 8 residues pruned to eliminate duplicates 6 1.234 1.326 0.869 0.298 0.600 0.400 N 0.465 ? Z: 10 4.629 1.658 0.396 0.384 0.889 0.778 CB 0.849 10 residues pruned to eliminate duplicates Z: 14 14.013 2.167 0.276 0.721 0.846 0.308 CB 1.361 14 residues pruned to eliminate duplicates Z: 10 8.511 1.881 0.691 0.842 1.000 0.667 CB 0.665 10 residues pruned to eliminate duplicates Z: 8 5.091 1.743 0.498 0.315 0.714 0.286 O 1.266 Z: 7 3.717 1.617 0.265 0.363 0.667 0.333 CB 1.289 6 1.793 1.403 0.123 0.298 0.600 0.600 CB 1.063 ? Z: 7 10.858 2.107 0.407 0.487 1.000 0.833 CB 1.514 9 residues pruned to eliminate duplicates Z: 8 9.294 1.637 0.363 0.722 1.000 0.714 N 1.289 Z: 6 4.398 1.465 0.644 0.635 0.800 0.800 CB 0.900 Z: 16 7.637 1.929 0.231 0.408 0.733 0.400 CB 1.247 16 residues pruned to eliminate duplicates Z: 10 8.149 2.011 0.346 0.556 0.667 0.333 CB 1.427 Z: 22 11.935 1.635 0.723 0.816 0.667 0.476 CB 1.054 19 residues pruned to eliminate duplicates Z: 6 7.131 1.782 0.081 0.792 1.000 0.600 CB 1.282 6 residues pruned to eliminate duplicates Z: 9 3.247 1.676 0.387 0.275 0.500 0.250 CB 1.274 Z: 8 4.307 1.498 0.411 0.491 0.714 0.429 CB 1.088 7 residues pruned to eliminate duplicates Z: 7 3.007 1.695 0.804 0.095 0.500 0.333 CB 1.349 Z: 13 12.648 1.790 0.959 0.450 0.833 0.667 CB 1.315 Z: 12 13.919 1.651 0.519 0.821 0.909 0.909 CB 1.394 12 residues pruned to eliminate duplicates Z: 21 25.142 1.805 0.633 0.910 1.000 0.900 CB 1.352 21 residues pruned to eliminate duplicates Z: 8 11.150 1.939 0.745 0.800 0.857 0.571 CB 1.117 Z: 10 3.334 1.868 0.121 0.202 0.667 0.333 CB 1.133 Z: 8 5.412 1.733 0.126 0.727 0.714 0.714 CB 1.196 8 residues pruned to eliminate duplicates Z: 13 10.791 1.590 0.574 0.743 0.917 0.667 CB 1.092 13 residues pruned to eliminate duplicates 7 1.599 1.498 0.075 0.166 0.667 0.333 CB 0.913 ? Z: 21 31.457 1.906 0.844 0.870 1.000 0.600 CB 1.461 19 residues pruned to eliminate duplicates Z: 20 26.303 1.873 0.709 0.916 1.000 0.842 CB 1.331 20 residues pruned to eliminate duplicates Z: 16 15.762 1.812 0.434 0.801 0.933 0.667 CB 1.290 16 residues pruned to eliminate duplicates Z: 12 7.812 1.678 0.503 0.455 0.818 0.364 N 1.195 12 residues pruned to eliminate duplicates Z: 7 3.669 1.713 0.254 0.834 0.833 0.667 CB 0.627 7 residues pruned to eliminate duplicates Z: 7 3.918 1.695 0.190 0.480 0.667 0.667 CB 1.214 Z: 15 6.124 1.883 0.237 0.750 0.857 0.857 CB 0.656 21 residues pruned to eliminate duplicates Z: 7 9.476 1.489 1.063 0.720 0.833 0.167 O 1.238 Z: 13 5.876 1.761 0.241 0.317 0.833 0.583 CB 1.139 7 residues pruned to eliminate duplicates Z: 10 9.211 1.953 0.183 0.567 0.889 0.778 CB 1.402 10 residues pruned to eliminate duplicates Z: 7 9.094 1.884 0.539 0.861 1.000 0.833 CB 0.941 7 residues pruned to eliminate duplicates Z: 11 5.619 1.714 0.697 0.386 0.800 0.400 CB 0.861 Z: 38 14.011 1.859 0.279 0.452 0.757 0.405 CB 1.344 20 residues pruned to eliminate duplicates Z: 10 5.669 1.332 0.952 0.513 0.667 0.333 O 1.076 Z: 10 9.482 1.998 0.385 0.855 0.889 0.778 O 0.948 10 residues pruned to eliminate duplicates Z: 10 6.830 1.838 0.463 0.245 0.778 0.556 CB 1.462 Z: 7 7.598 1.978 0.623 0.441 0.667 0.500 CB 1.540 7 residues pruned to eliminate duplicates Z: 6 3.743 1.723 0.168 0.330 0.800 0.400 O 1.253 Z: 7 5.622 1.967 -0.063 0.648 0.833 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 9 4.725 1.659 0.419 0.412 0.875 0.500 CB 0.889 Z: 9 2.520 1.681 0.073 0.346 0.625 0.375 CB 0.934 6 1.958 1.536 0.000 0.307 0.800 0.400 CB 0.883 ? Z: 6 5.272 1.723 0.504 0.280 0.800 0.600 O 1.458 Z: 7 6.656 1.848 0.858 0.578 0.833 0.667 CB 0.881 7 residues pruned to eliminate duplicates Z: 10 3.738 1.657 -0.175 0.592 0.778 0.556 CB 1.074 10 residues pruned to eliminate duplicates Z: 11 16.777 1.749 0.614 0.848 1.000 0.900 CB 1.394 11 residues pruned to eliminate duplicates Z: 13 6.308 1.720 0.262 0.340 0.667 0.333 CB 1.497 11 residues pruned to eliminate duplicates Z: 9 5.049 1.827 0.477 0.710 0.625 0.625 CB 0.875 Z: 6 11.357 1.751 0.754 0.790 1.000 1.000 O 1.282 15 residues pruned to eliminate duplicates 7 1.579 1.490 0.121 0.260 0.833 0.500 CB 0.609 ? Z: 9 4.727 1.382 0.228 0.697 0.875 0.500 CB 0.940 Z: 21 22.042 1.837 0.624 0.855 0.900 0.750 CB 1.355 21 residues pruned to eliminate duplicates Z: 10 3.411 1.421 0.682 0.254 0.778 0.444 CB 0.811 Z: 10 3.502 1.403 0.305 0.189 0.778 0.222 CB 1.190 6 residues pruned to eliminate duplicates Z: 7 4.520 1.500 0.514 0.404 0.833 0.667 CB 1.079 Z: 9 4.847 1.388 0.357 0.387 0.875 0.500 O 1.172 Z: 23 21.081 1.920 0.690 0.631 0.818 0.409 CB 1.497 23 residues pruned to eliminate duplicates Z: 13 8.255 1.708 0.469 0.398 0.833 0.417 CB 1.269 Z: 7 6.857 1.626 0.603 0.568 0.833 0.500 CB 1.206 4 residues pruned to eliminate duplicates Z: 12 7.717 1.625 0.334 0.821 0.909 0.818 CB 0.894 12 residues pruned to eliminate duplicates Z: 8 8.660 1.907 0.867 0.763 0.857 0.714 CB 0.849 9 residues pruned to eliminate duplicates Z: 15 6.923 1.911 0.286 0.692 0.786 0.714 CB 0.804 15 residues pruned to eliminate duplicates Z: 18 21.389 2.089 0.595 0.609 0.941 0.294 CB 1.491 32 residues pruned to eliminate duplicates Z: 15 12.134 1.730 0.605 0.783 0.929 0.500 CB 0.980 15 residues pruned to eliminate duplicates Z: 13 11.211 1.795 0.981 0.410 0.750 0.667 N 1.333 24 residues pruned to eliminate duplicates Z: 7 6.459 1.648 0.547 0.819 0.833 0.667 O 0.941 7 residues pruned to eliminate duplicates Z: 8 3.092 1.531 0.545 0.399 0.571 0.571 CB 0.962 Z: 6 5.845 1.707 0.280 0.566 0.800 0.800 CB 1.402 Z: 8 5.047 1.526 1.022 0.369 0.571 0.286 N 1.245 Z: 7 9.143 1.812 0.311 0.819 1.000 0.667 O 1.192 Z: 12 5.262 1.551 0.328 0.326 0.727 0.545 N 1.282 Z: 26 22.823 1.984 0.632 0.777 0.920 0.520 CB 1.200 26 residues pruned to eliminate duplicates Z: 7 5.949 1.751 0.378 0.430 0.833 0.667 CB 1.300 7 residues pruned to eliminate duplicates Z: 9 2.453 1.661 0.356 0.204 0.625 0.375 CB 0.875 Z: 10 6.247 1.595 0.558 0.277 0.889 0.444 O 1.213 Z: 13 6.103 1.732 0.205 0.341 0.750 0.583 O 1.338 13 residues pruned to eliminate duplicates Z: 7 6.561 1.881 0.467 0.428 0.667 0.333 CB 1.570 Z: 7 4.730 1.478 0.607 0.491 0.833 0.333 N 0.985 Z: 21 13.836 1.758 0.378 0.753 0.800 0.700 O 1.274 21 residues pruned to eliminate duplicates Z: 10 7.519 1.505 0.806 0.825 1.000 0.889 CB 0.696 Z: 6 6.945 1.877 0.966 0.502 0.800 0.400 CB 1.050 Z: 18 9.562 1.671 0.364 0.505 0.882 0.471 CB 1.147 18 residues pruned to eliminate duplicates Z: 8 6.330 1.613 0.594 0.352 0.714 0.286 N 1.529 Z: 7 4.742 1.436 0.660 0.245 0.833 0.500 O 1.308 Z: 6 2.305 1.480 0.059 0.494 0.600 0.400 N 1.103 Z: 8 4.477 1.585 0.629 0.588 0.571 0.429 CB 1.055 Z: 6 3.105 1.897 0.230 0.292 0.600 0.600 CB 1.252 Z: 9 7.330 1.584 0.491 0.612 0.750 0.500 CB 1.315 7 residues pruned to eliminate duplicates Z: 11 10.890 1.644 0.478 0.682 1.000 0.700 CB 1.200 9 residues pruned to eliminate duplicates Z: 10 3.029 1.400 0.352 0.300 0.667 0.556 N 1.001 Z: 15 6.185 1.782 0.351 0.340 0.857 0.357 CB 0.953 15 residues pruned to eliminate duplicates Z: 9 4.895 1.484 0.675 0.418 0.750 0.375 CB 1.012 9 residues pruned to eliminate duplicates Z: 6 2.708 1.307 0.594 0.404 0.800 0.800 CB 0.803 Z: 17 8.565 1.706 0.339 0.553 0.688 0.500 N 1.296 17 residues pruned to eliminate duplicates Z: 6 3.382 1.471 0.174 0.596 0.800 0.600 CB 1.000 6 residues pruned to eliminate duplicates 6 1.702 1.430 -0.123 0.380 0.800 0.400 CB 0.862 ? Z: 6 9.167 1.721 0.428 0.587 1.000 0.400 C 1.534 Z: 12 6.795 1.774 0.127 0.424 0.818 0.636 CB 1.355 12 residues pruned to eliminate duplicates Z: 10 3.793 1.617 0.404 0.254 0.667 0.444 N 1.107 Z: 10 8.446 1.756 0.491 0.406 0.778 0.444 N 1.525 Z: 9 10.447 2.023 0.284 0.346 1.000 0.500 CB 1.680 10 residues pruned to eliminate duplicates Z: 7 3.582 1.753 0.188 0.386 0.667 0.333 CB 1.189 Z: 7 5.438 1.424 0.227 0.680 0.833 0.500 CB 1.292 8 residues pruned to eliminate duplicates Z: 6 4.956 1.564 0.357 0.765 0.600 0.400 O 1.376 6 residues pruned to eliminate duplicates Z: 8 6.485 1.411 0.968 0.745 0.714 0.429 CB 0.993 Z: 9 5.954 1.672 0.157 0.590 0.875 0.250 N 1.142 Z: 8 5.322 1.622 0.466 0.663 1.000 0.857 CB 0.727 8 residues pruned to eliminate duplicates Z: 6 6.073 1.682 0.506 0.418 0.800 0.400 CB 1.459 Z: 12 7.955 1.738 0.416 0.659 0.727 0.455 CB 1.156 12 residues pruned to eliminate duplicates Z: 10 12.741 2.009 0.433 0.809 0.889 0.556 O 1.268 10 residues pruned to eliminate duplicates Z: 24 9.125 1.925 0.231 0.255 0.826 0.348 CB 1.288 24 residues pruned to eliminate duplicates Z: 12 10.713 1.869 0.259 0.693 0.818 0.818 CB 1.406 12 residues pruned to eliminate duplicates Z: 10 2.823 1.642 0.448 0.080 0.556 0.111 CB 1.228 Z: 12 4.006 1.773 0.547 0.604 0.727 0.455 CB 0.548 12 residues pruned to eliminate duplicates Z: 11 4.995 1.661 0.366 0.231 0.800 0.500 CB 1.192 9 residues pruned to eliminate duplicates Z: 6 5.293 1.674 0.293 0.376 1.000 0.400 O 1.248 Z: 10 5.232 1.741 0.251 0.471 0.778 0.667 CB 1.060 10 residues pruned to eliminate duplicates Z: 11 4.121 1.780 0.403 0.193 0.600 0.100 CB 1.256 Using tripeptides from previous cycle as seeds Z: 6 7.694 1.813 0.588 0.336 1.000 1.000 N 1.429 6 1.958 1.547 0.235 0.100 0.800 0.200 O 0.955 ? Z: 6 4.258 1.537 0.405 0.263 1.000 0.800 O 1.155 Z: 7 4.195 1.267 0.594 0.530 0.833 0.500 N 0.988 Z: 13 8.961 1.788 0.550 0.695 0.667 0.417 O 1.172 13 residues pruned to eliminate duplicates Z: 7 6.593 1.693 0.223 0.656 1.000 0.667 CB 1.124 7 residues pruned to eliminate duplicates Z: 12 9.438 1.716 0.495 0.633 0.818 0.545 CB 1.196 12 residues pruned to eliminate duplicates Z: 13 10.638 1.779 0.217 0.669 0.917 0.583 CB 1.324 13 residues pruned to eliminate duplicates Z: 12 8.736 1.756 0.249 0.507 0.909 0.545 CB 1.311 12 residues pruned to eliminate duplicates Z: 14 11.409 1.792 0.517 0.643 0.769 0.615 CB 1.324 14 residues pruned to eliminate duplicates Z: 21 16.470 1.704 0.475 0.732 1.000 0.550 CB 1.190 21 residues pruned to eliminate duplicates Z: 17 19.686 1.836 0.683 0.793 0.938 0.938 CB 1.314 17 residues pruned to eliminate duplicates Z: 23 17.155 1.751 0.541 0.686 0.909 0.682 CB 1.257 23 residues pruned to eliminate duplicates Z: 12 18.807 1.934 0.564 0.890 1.000 0.636 CB 1.349 12 residues pruned to eliminate duplicates Z: 17 18.235 1.891 0.681 0.785 0.875 0.750 CB 1.276 17 residues pruned to eliminate duplicates Z: 38 12.399 1.708 0.399 0.394 0.703 0.486 CB 1.358 38 residues pruned to eliminate duplicates Z: 15 15.801 1.880 0.748 0.721 0.857 0.643 CB 1.228 15 residues pruned to eliminate duplicates Z: 24 9.530 1.685 0.348 0.405 0.783 0.478 CB 1.236 24 residues pruned to eliminate duplicates Z: 23 15.852 1.774 0.529 0.562 0.864 0.636 CB 1.358 23 residues pruned to eliminate duplicates Z: 18 19.756 1.878 0.552 0.751 0.941 0.706 CB 1.397 18 residues pruned to eliminate duplicates Z: 22 23.572 1.853 0.519 0.822 0.905 0.762 CB 1.529 22 residues pruned to eliminate duplicates 6 1.885 1.193 0.306 0.240 0.800 0.000 C 0.915 ? Z: 6 6.617 1.717 0.255 0.427 1.000 1.000 CA 1.482 Z: 6 4.624 1.527 0.472 0.220 1.000 0.400 O 1.278 6 residues pruned to eliminate duplicates Z: 7 12.192 1.931 0.480 0.567 1.000 0.833 N 1.633 6 residues pruned to eliminate duplicates Z: 7 3.232 1.600 0.508 0.244 0.667 0.167 N 1.102 Z: 8 4.753 1.308 0.495 0.740 0.714 0.429 O 1.037 5 residues pruned to eliminate duplicates Z: 7 4.866 1.993 0.181 0.469 0.667 0.167 CB 1.307 7 residues pruned to eliminate duplicates Z: 11 4.214 1.853 0.119 0.359 0.700 0.400 CB 1.069 11 residues pruned to eliminate duplicates Z: 14 9.342 2.019 0.464 0.346 0.692 0.308 CB 1.496 14 residues pruned to eliminate duplicates Z: 16 13.824 2.040 0.665 0.519 0.733 0.400 CB 1.406 16 residues pruned to eliminate duplicates Z: 14 18.961 2.147 0.596 0.674 0.846 0.385 CB 1.544 14 residues pruned to eliminate duplicates Z: 17 22.917 2.109 0.485 0.698 0.938 0.500 CB 1.628 17 residues pruned to eliminate duplicates Z: 16 15.022 1.936 0.811 0.616 0.733 0.533 CB 1.352 16 residues pruned to eliminate duplicates Z: 22 17.867 1.943 0.730 0.469 0.810 0.381 CB 1.478 22 residues pruned to eliminate duplicates Z: 18 11.743 1.986 0.369 0.472 0.765 0.118 CB 1.409 18 residues pruned to eliminate duplicates Z: 22 24.094 2.064 0.783 0.704 0.810 0.429 CB 1.466 26 residues pruned to eliminate duplicates Z: 20 24.617 2.080 0.793 0.880 0.895 0.684 CB 1.226 21 residues pruned to eliminate duplicates Z: 20 31.254 2.108 0.752 0.865 0.947 0.579 CB 1.502 21 residues pruned to eliminate duplicates Z: 20 26.067 2.086 0.861 0.859 0.789 0.632 CB 1.435 20 residues pruned to eliminate duplicates Z: 13 22.238 2.087 1.090 0.686 0.750 0.583 CB 1.655 13 residues pruned to eliminate duplicates Z: 22 25.653 2.096 0.778 0.715 0.810 0.476 CB 1.528 22 residues pruned to eliminate duplicates Z: 20 17.669 2.017 0.755 0.660 0.895 0.579 CB 1.103 20 residues pruned to eliminate duplicates Z: 26 23.654 2.003 0.627 0.670 0.880 0.440 CB 1.410 26 residues pruned to eliminate duplicates Z: 14 19.201 1.980 0.711 0.705 0.923 0.846 CB 1.413 10 residues pruned to eliminate duplicates Z: 24 27.955 2.058 0.656 0.818 0.957 0.565 CB 1.356 24 residues pruned to eliminate duplicates Z: 25 25.576 2.025 0.589 0.793 0.958 0.875 CB 1.310 25 residues pruned to eliminate duplicates Z: 13 22.161 1.977 1.133 0.749 0.917 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 23 26.681 2.083 0.785 0.771 0.864 0.545 CB 1.393 23 residues pruned to eliminate duplicates Z: 21 19.419 2.012 0.443 0.624 0.850 0.400 CB 1.567 20 residues pruned to eliminate duplicates Z: 25 23.997 2.030 0.606 0.792 0.917 0.708 CB 1.269 25 residues pruned to eliminate duplicates Z: 22 19.734 1.938 0.785 0.621 0.810 0.381 CB 1.371 22 residues pruned to eliminate duplicates Z: 16 7.659 1.737 0.374 0.308 0.667 0.267 N 1.538 15 residues pruned to eliminate duplicates Z: 6 3.164 1.542 0.452 0.187 0.800 0.400 N 1.149 6 residues pruned to eliminate duplicates Z: 7 5.147 1.826 0.311 0.443 0.667 0.333 CB 1.396 7 residues pruned to eliminate duplicates Z: 10 5.530 1.889 0.055 0.310 0.889 0.222 CB 1.285 10 residues pruned to eliminate duplicates Z: 16 6.488 1.762 0.388 0.222 0.733 0.267 CB 1.293 16 residues pruned to eliminate duplicates Z: 17 10.050 1.774 0.316 0.330 0.875 0.250 CB 1.483 17 residues pruned to eliminate duplicates Z: 18 9.761 1.787 0.357 0.498 0.706 0.294 N 1.386 27 residues pruned to eliminate duplicates Z: 8 11.365 1.841 0.849 0.827 0.857 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 14 7.512 1.883 0.520 0.377 0.615 0.308 CB 1.349 14 residues pruned to eliminate duplicates Z: 10 7.826 1.846 0.360 0.538 0.778 0.111 N 1.287 10 residues pruned to eliminate duplicates Z: 16 9.086 1.850 0.537 0.312 0.667 0.200 N 1.523 16 residues pruned to eliminate duplicates Z: 17 7.877 1.807 0.518 0.232 0.750 0.188 N 1.307 17 residues pruned to eliminate duplicates Z: 17 8.308 1.857 0.483 0.301 0.688 0.250 N 1.369 17 residues pruned to eliminate duplicates Z: 15 8.072 1.856 0.405 0.386 0.714 0.286 N 1.308 15 residues pruned to eliminate duplicates Z: 10 8.723 1.727 0.333 0.579 0.889 0.444 CB 1.318 10 residues pruned to eliminate duplicates Z: 13 14.468 1.950 0.551 0.457 0.917 0.667 N 1.574 7 residues pruned to eliminate duplicates Z: 9 7.008 1.922 0.189 0.427 0.750 0.375 O 1.560 9 residues pruned to eliminate duplicates Z: 11 6.562 1.605 0.892 0.370 0.600 0.300 O 1.310 11 residues pruned to eliminate duplicates Z: 10 7.647 1.912 0.464 0.483 0.667 0.333 CB 1.390 10 residues pruned to eliminate duplicates Z: 7 11.992 1.985 0.582 0.806 1.000 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 10 6.891 1.807 0.445 0.823 1.000 0.778 CB 0.665 8 residues pruned to eliminate duplicates Z: 12 10.112 1.703 0.625 0.788 1.000 0.636 CB 0.856 10 residues pruned to eliminate duplicates Z: 11 14.681 1.856 0.844 0.877 1.000 0.900 CB 0.985 12 residues pruned to eliminate duplicates Z: 16 20.941 1.972 0.678 0.805 0.867 0.667 O 1.445 16 residues pruned to eliminate duplicates Z: 16 24.018 2.010 0.707 0.897 0.933 0.800 O 1.386 16 residues pruned to eliminate duplicates Z: 19 28.992 1.971 0.812 0.811 1.000 0.778 CB 1.460 18 residues pruned to eliminate duplicates Z: 19 28.549 1.911 0.892 0.889 0.889 0.778 CB 1.508 19 residues pruned to eliminate duplicates Z: 22 25.180 1.954 0.490 0.807 0.905 0.762 O 1.596 22 residues pruned to eliminate duplicates Z: 20 30.570 1.934 0.846 0.809 1.000 0.789 CB 1.502 20 residues pruned to eliminate duplicates Z: 18 22.427 2.006 0.865 0.722 0.765 0.529 CB 1.556 18 residues pruned to eliminate duplicates Z: 21 29.546 1.922 0.928 0.770 0.950 0.650 CB 1.477 21 residues pruned to eliminate duplicates Z: 18 25.719 1.923 0.830 0.779 0.941 0.765 N 1.472 18 residues pruned to eliminate duplicates Z: 16 24.610 2.090 0.769 0.657 0.867 0.533 O 1.714 16 residues pruned to eliminate duplicates Z: 24 33.141 2.002 0.695 0.804 1.000 0.826 CB 1.561 23 residues pruned to eliminate duplicates Z: 19 21.083 2.012 0.536 0.799 0.833 0.722 O 1.486 19 residues pruned to eliminate duplicates Z: 26 11.423 1.745 0.509 0.426 0.680 0.320 O 1.378 26 residues pruned to eliminate duplicates Z: 16 9.070 1.792 0.541 0.297 0.800 0.200 O 1.331 16 residues pruned to eliminate duplicates Z: 26 16.996 1.728 0.603 0.502 0.880 0.640 CB 1.393 26 residues pruned to eliminate duplicates Z: 8 4.390 1.914 -0.031 0.382 0.714 0.714 CB 1.419 8 residues pruned to eliminate duplicates Z: 22 29.505 2.005 0.675 0.722 0.952 0.714 CB 1.647 22 residues pruned to eliminate duplicates Z: 12 15.135 1.971 0.376 0.801 1.000 0.636 O 1.293 12 residues pruned to eliminate duplicates Z: 10 21.122 2.195 0.486 0.891 1.000 1.000 CB 1.552 11 residues pruned to eliminate duplicates Z: 11 14.583 1.908 0.514 0.917 1.000 1.000 O 1.127 10 residues pruned to eliminate duplicates Z: 11 18.953 2.060 0.526 0.890 1.000 0.800 O 1.372 11 residues pruned to eliminate duplicates Z: 13 14.817 1.870 0.486 0.808 0.917 0.750 O 1.283 13 residues pruned to eliminate duplicates Z: 14 18.918 1.950 0.521 0.806 0.923 0.615 O 1.467 14 residues pruned to eliminate duplicates Z: 11 13.044 2.133 0.101 0.891 0.800 0.800 O 1.578 11 residues pruned to eliminate duplicates Z: 13 18.594 2.084 0.230 0.860 0.917 0.750 CB 1.680 12 residues pruned to eliminate duplicates Z: 12 19.819 2.138 0.405 0.849 0.909 0.727 CB 1.622 12 residues pruned to eliminate duplicates Z: 12 18.220 2.092 0.463 0.834 0.818 0.727 CB 1.644 12 residues pruned to eliminate duplicates Z: 14 9.427 1.899 0.652 0.324 0.846 0.462 CB 1.195 27 residues pruned to eliminate duplicates Z: 16 14.267 1.993 0.690 0.418 0.800 0.600 CB 1.489 23 residues pruned to eliminate duplicates Z: 20 9.380 1.903 0.609 0.290 0.579 0.368 CB 1.538 31 residues pruned to eliminate duplicates Z: 12 8.188 1.956 0.653 0.366 0.727 0.545 CB 1.212 12 residues pruned to eliminate duplicates Z: 7 13.037 2.027 1.108 0.551 0.833 0.833 CB 1.422 7 residues pruned to eliminate duplicates Z: 9 12.063 1.919 0.594 0.540 0.875 0.625 N 1.532 9 residues pruned to eliminate duplicates Z: 24 11.794 1.795 0.646 0.350 0.739 0.348 CB 1.324 31 residues pruned to eliminate duplicates Z: 9 13.862 1.868 1.029 0.558 0.875 0.625 N 1.396 9 residues pruned to eliminate duplicates Z: 11 7.212 1.962 0.743 0.416 0.900 0.200 CB 0.809 11 residues pruned to eliminate duplicates Z: 11 7.851 1.898 0.372 0.251 0.800 0.300 O 1.587 11 residues pruned to eliminate duplicates Z: 12 13.397 2.006 0.526 0.416 0.909 0.636 O 1.585 12 residues pruned to eliminate duplicates Z: 18 16.355 2.019 0.416 0.450 0.882 0.588 CB 1.656 18 residues pruned to eliminate duplicates Z: 10 12.748 2.075 0.377 0.526 0.889 0.556 CB 1.631 9 residues pruned to eliminate duplicates Z: 7 5.785 1.702 0.647 0.372 0.833 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 21 13.184 1.995 0.333 0.383 0.900 0.500 CB 1.395 21 residues pruned to eliminate duplicates Z: 11 6.783 2.031 0.206 0.339 0.700 0.600 CB 1.491 11 residues pruned to eliminate duplicates Z: 16 11.687 1.993 0.194 0.469 0.800 0.600 N 1.637 26 residues pruned to eliminate duplicates Z: 7 6.936 1.795 0.340 0.460 1.000 0.500 N 1.226 7 residues pruned to eliminate duplicates Z: 9 8.648 2.087 0.120 0.548 0.875 0.625 CB 1.426 9 residues pruned to eliminate duplicates Z: 11 10.997 2.069 0.120 0.435 0.900 0.400 CB 1.782 11 residues pruned to eliminate duplicates Z: 20 10.782 1.860 0.343 0.441 0.789 0.474 CB 1.332 20 residues pruned to eliminate duplicates Z: 15 9.880 2.023 0.392 0.354 0.786 0.286 CB 1.398 15 residues pruned to eliminate duplicates Z: 18 8.142 1.792 0.276 0.382 0.765 0.471 CB 1.280 18 residues pruned to eliminate duplicates Z: 10 8.171 1.870 0.527 0.466 0.778 0.111 CB 1.270 10 residues pruned to eliminate duplicates Z: 18 13.674 1.920 0.352 0.530 0.882 0.588 CB 1.406 19 residues pruned to eliminate duplicates Z: 10 14.954 1.883 0.537 0.915 1.000 1.000 CB 1.217 8 residues pruned to eliminate duplicates Z: 11 9.950 1.778 0.652 0.862 0.800 0.700 CB 0.983 18 residues pruned to eliminate duplicates Z: 11 14.002 1.797 0.656 0.804 1.000 0.700 CB 1.142 11 residues pruned to eliminate duplicates Z: 11 14.444 1.893 0.763 0.814 0.900 0.800 CB 1.157 11 residues pruned to eliminate duplicates Z: 10 15.697 1.878 0.913 0.916 1.000 0.889 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 14.655 1.888 0.592 0.889 1.000 1.000 CB 1.241 9 residues pruned to eliminate duplicates Z: 20 16.129 1.894 0.427 0.616 0.947 0.684 CB 1.295 20 residues pruned to eliminate duplicates Z: 22 15.013 1.903 0.490 0.640 0.857 0.619 CB 1.182 22 residues pruned to eliminate duplicates Z: 6 3.748 1.456 0.434 0.430 1.000 0.600 N 0.864 Z: 10 3.764 1.364 0.560 0.414 0.667 0.111 N 0.968 Z: 7 2.895 1.342 0.612 0.417 1.000 0.500 CB 0.596 6 residues pruned to eliminate duplicates Z: 6 4.374 1.715 0.227 0.317 1.000 0.400 CB 1.138 6 residues pruned to eliminate duplicates Z: 15 14.153 1.915 0.558 0.458 0.857 0.500 CB 1.543 13 residues pruned to eliminate duplicates Z: 12 12.936 1.788 0.738 0.728 0.818 0.636 O 1.249 19 residues pruned to eliminate duplicates Z: 12 16.229 1.906 0.553 0.807 0.909 0.636 CB 1.391 12 residues pruned to eliminate duplicates Z: 16 7.615 1.924 0.349 0.189 0.733 0.333 CB 1.498 16 residues pruned to eliminate duplicates Z: 17 7.433 1.958 0.390 0.293 0.562 0.312 CB 1.530 17 residues pruned to eliminate duplicates Z: 24 10.404 2.019 0.288 0.378 0.696 0.217 CB 1.366 24 residues pruned to eliminate duplicates Z: 12 14.640 1.997 0.446 0.639 0.909 0.455 CB 1.476 12 residues pruned to eliminate duplicates Z: 19 14.298 1.945 0.578 0.446 0.778 0.389 CB 1.491 19 residues pruned to eliminate duplicates Z: 18 13.837 2.104 0.297 0.479 0.765 0.471 CB 1.644 18 residues pruned to eliminate duplicates Z: 22 11.315 2.059 0.200 0.356 0.810 0.333 CB 1.442 22 residues pruned to eliminate duplicates Z: 32 12.428 1.927 0.475 0.343 0.742 0.452 CB 1.256 33 residues pruned to eliminate duplicates Z: 13 8.912 1.811 0.593 0.624 0.667 0.417 CB 1.190 13 residues pruned to eliminate duplicates Z: 16 7.115 1.982 0.305 0.185 0.667 0.200 N 1.556 16 residues pruned to eliminate duplicates Z: 20 14.273 1.961 0.430 0.455 0.842 0.632 CB 1.451 20 residues pruned to eliminate duplicates Z: 18 7.433 2.070 0.376 0.334 0.529 0.235 CB 1.434 18 residues pruned to eliminate duplicates Z: 16 9.476 2.038 0.254 0.299 0.733 0.267 CB 1.633 16 residues pruned to eliminate duplicates Z: 13 6.798 2.059 0.230 0.252 0.667 0.250 CB 1.546 13 residues pruned to eliminate duplicates Z: 11 10.985 2.125 0.539 0.300 0.800 0.500 CB 1.660 11 residues pruned to eliminate duplicates Z: 19 11.533 1.953 0.474 0.392 0.778 0.444 CB 1.362 19 residues pruned to eliminate duplicates Z: 12 3.318 1.756 0.200 0.152 0.636 0.455 CB 1.143 Z: 10 9.175 1.736 0.494 0.613 0.778 0.333 O 1.363 10 residues pruned to eliminate duplicates Z: 25 9.752 1.659 0.349 0.435 0.750 0.417 CB 1.269 36 residues pruned to eliminate duplicates Z: 18 19.249 1.848 0.638 0.769 0.941 0.529 CB 1.292 20 residues pruned to eliminate duplicates Z: 16 12.441 1.684 0.532 0.702 0.867 0.600 O 1.195 16 residues pruned to eliminate duplicates Z: 9 6.288 1.921 0.132 0.572 1.000 0.625 CB 0.954 9 residues pruned to eliminate duplicates Z: 12 13.343 1.900 0.445 0.538 0.909 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 6 8.285 2.169 0.599 0.667 0.600 0.400 CB 1.526 6 residues pruned to eliminate duplicates Z: 19 11.310 1.780 0.449 0.437 0.778 0.556 CB 1.418 19 residues pruned to eliminate duplicates Z: 21 8.769 1.757 0.272 0.440 0.750 0.350 CB 1.245 21 residues pruned to eliminate duplicates Z: 15 16.994 1.873 0.512 0.658 1.000 0.643 CB 1.386 15 residues pruned to eliminate duplicates Z: 30 15.066 1.764 0.538 0.473 0.862 0.621 CB 1.229 19 residues pruned to eliminate duplicates Z: 16 16.557 1.794 0.633 0.798 0.933 0.600 CB 1.205 16 residues pruned to eliminate duplicates Z: 8 4.820 1.725 0.761 0.505 0.571 0.429 O 1.045 8 residues pruned to eliminate duplicates Z: 14 7.321 1.855 0.307 0.444 0.769 0.385 CB 1.153 14 residues pruned to eliminate duplicates Z: 24 12.887 1.870 0.443 0.437 0.739 0.435 CB 1.438 24 residues pruned to eliminate duplicates Z: 12 10.345 1.816 0.636 0.506 0.909 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 19 10.053 1.894 0.398 0.484 0.722 0.389 CB 1.260 19 residues pruned to eliminate duplicates Z: 15 5.791 1.744 0.278 0.209 0.714 0.214 CB 1.371 15 residues pruned to eliminate duplicates Z: 12 8.363 1.808 0.220 0.624 0.909 0.636 CB 1.119 12 residues pruned to eliminate duplicates Z: 12 10.852 1.617 0.514 0.713 0.909 0.545 O 1.212 11 residues pruned to eliminate duplicates Z: 9 9.989 1.726 0.222 0.818 1.000 0.625 CB 1.271 9 residues pruned to eliminate duplicates Z: 11 8.829 1.833 0.149 0.674 0.900 0.700 CB 1.255 11 residues pruned to eliminate duplicates Z: 15 8.603 1.787 0.147 0.572 0.929 0.714 CB 1.126 15 residues pruned to eliminate duplicates Z: 7 4.577 1.893 0.239 0.392 0.667 0.333 CB 1.339 7 residues pruned to eliminate duplicates Z: 18 11.238 1.909 0.291 0.476 0.882 0.588 CB 1.284 18 residues pruned to eliminate duplicates Z: 12 9.216 1.766 0.267 0.618 1.000 0.636 CB 1.110 12 residues pruned to eliminate duplicates Z: 13 7.734 1.919 0.419 0.241 0.750 0.500 CB 1.475 13 residues pruned to eliminate duplicates Z: 10 6.313 1.929 0.539 0.311 0.667 0.556 CB 1.311 11 residues pruned to eliminate duplicates Z: 6 8.138 1.940 0.716 0.398 0.800 0.600 O 1.523 6 residues pruned to eliminate duplicates Z: 15 8.027 1.869 0.707 0.227 0.714 0.571 CB 1.296 15 residues pruned to eliminate duplicates Z: 18 9.813 1.862 0.596 0.360 0.765 0.412 CB 1.217 18 residues pruned to eliminate duplicates Z: 6 3.196 1.508 1.180 0.200 0.600 0.000 C 1.036 6 residues pruned to eliminate duplicates Z: 15 12.006 1.928 0.228 0.634 0.929 0.786 CB 1.288 14 residues pruned to eliminate duplicates Z: 6 4.370 1.540 0.553 0.300 0.800 0.600 CB 1.278 6 residues pruned to eliminate duplicates Z: 15 10.661 1.838 0.353 0.511 0.929 0.714 CB 1.221 15 residues pruned to eliminate duplicates Z: 16 12.247 1.817 0.295 0.668 0.933 0.867 CB 1.233 16 residues pruned to eliminate duplicates Z: 12 11.848 1.773 0.516 0.705 1.000 0.818 CB 1.103 9 residues pruned to eliminate duplicates Z: 9 10.383 1.739 0.402 0.882 1.000 1.000 CB 1.090 9 residues pruned to eliminate duplicates Z: 18 10.463 1.732 0.375 0.491 0.882 0.588 CB 1.218 18 residues pruned to eliminate duplicates Z: 14 12.424 1.897 0.214 0.615 1.000 0.846 CB 1.342 14 residues pruned to eliminate duplicates Z: 16 13.980 1.845 0.255 0.618 1.000 0.867 CB 1.394 16 residues pruned to eliminate duplicates Z: 18 9.973 1.809 0.326 0.521 0.824 0.706 CB 1.199 18 residues pruned to eliminate duplicates Z: 16 10.738 1.836 0.300 0.485 0.867 0.533 CB 1.361 16 residues pruned to eliminate duplicates Z: 18 13.552 1.851 0.321 0.601 1.000 0.824 CB 1.221 17 residues pruned to eliminate duplicates Z: 8 6.511 1.733 0.267 0.709 0.857 0.571 O 1.081 8 residues pruned to eliminate duplicates Z: 6 4.274 1.775 0.081 0.511 1.000 0.600 CB 0.985 Z: 10 9.293 1.761 0.520 0.569 0.889 0.778 CB 1.218 15 residues pruned to eliminate duplicates Z: 14 11.792 1.642 0.475 0.665 0.923 0.538 CB 1.257 14 residues pruned to eliminate duplicates Z: 10 4.957 1.691 -0.101 0.593 0.889 0.333 CB 1.119 10 residues pruned to eliminate duplicates Z: 8 2.767 1.550 0.471 0.228 0.571 0.286 CB 1.102 Z: 8 2.911 1.531 0.465 0.319 0.571 0.429 CB 1.049 6 1.895 1.589 0.414 0.391 0.400 0.200 CB 1.057 ? Z: 6 4.449 1.521 0.396 0.671 0.800 0.400 O 1.000 Z: 7 5.019 1.356 0.298 0.603 1.000 0.500 O 1.055 6 residues pruned to eliminate duplicates Z: 7 2.868 1.479 0.402 0.437 0.667 0.167 O 0.904 Z: 9 9.831 1.971 0.419 0.804 0.875 0.375 CB 1.089 13 residues pruned to eliminate duplicates Z: 10 9.145 1.677 0.812 0.675 0.667 0.556 O 1.281 13 residues pruned to eliminate duplicates Z: 8 13.856 1.950 0.746 0.813 0.857 0.571 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 9.144 2.048 0.580 0.644 0.833 0.333 CB 1.211 7 residues pruned to eliminate duplicates Z: 9 9.873 1.887 0.601 0.776 0.875 0.875 CB 1.034 9 residues pruned to eliminate duplicates Z: 16 12.291 1.896 0.452 0.538 0.867 0.667 CB 1.282 36 residues pruned to eliminate duplicates Z: 7 11.093 2.090 0.386 0.819 1.000 0.500 CB 1.185 7 residues pruned to eliminate duplicates Z: 14 14.907 1.983 0.763 0.624 1.000 0.692 CB 1.052 26 residues pruned to eliminate duplicates Z: 11 8.188 1.944 0.455 0.486 0.900 0.500 CB 1.032 11 residues pruned to eliminate duplicates Z: 12 14.707 2.123 0.474 0.650 0.909 0.636 CB 1.356 13 residues pruned to eliminate duplicates Z: 6 12.037 1.917 1.118 0.425 1.000 1.000 CB 1.433 6 residues pruned to eliminate duplicates Z: 13 10.613 1.989 0.485 0.534 0.750 0.583 CB 1.338 13 residues pruned to eliminate duplicates Z: 13 10.253 1.786 0.457 0.385 0.917 0.500 CB 1.402 13 residues pruned to eliminate duplicates Z: 10 11.622 1.909 0.643 0.674 0.889 0.889 CB 1.183 9 residues pruned to eliminate duplicates Z: 9 9.905 1.843 0.476 0.726 1.000 0.750 CB 1.050 8 residues pruned to eliminate duplicates Z: 6 8.998 1.938 1.129 0.798 0.600 0.400 O 1.252 7 residues pruned to eliminate duplicates Z: 6 8.084 1.962 0.475 0.770 0.800 0.600 O 1.230 6 residues pruned to eliminate duplicates Z: 15 10.292 1.735 0.396 0.423 1.000 0.571 CB 1.231 21 residues pruned to eliminate duplicates Z: 9 5.553 1.691 0.835 0.602 0.875 0.500 CB 0.656 7 residues pruned to eliminate duplicates Z: 8 9.185 1.760 0.545 0.865 1.000 1.000 CB 0.936 8 residues pruned to eliminate duplicates Z: 13 8.847 1.821 0.395 0.526 0.917 0.833 CB 1.069 13 residues pruned to eliminate duplicates Z: 11 10.101 1.743 0.629 0.764 0.700 0.400 CB 1.272 Z: 8 6.106 1.720 0.697 0.669 0.571 0.286 CB 1.184 8 residues pruned to eliminate duplicates Z: 10 9.019 1.702 0.744 0.659 0.667 0.444 CB 1.310 11 residues pruned to eliminate duplicates Z: 8 8.839 1.738 0.816 0.832 0.857 0.571 CB 0.927 9 residues pruned to eliminate duplicates Z: 9 8.798 1.655 0.940 0.804 0.750 0.500 CB 0.991 9 residues pruned to eliminate duplicates Z: 9 9.477 1.659 0.631 0.740 0.875 0.375 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 7.117 1.611 0.649 0.809 0.800 0.600 CB 1.144 7 residues pruned to eliminate duplicates Z: 9 7.609 1.548 0.457 0.745 0.875 0.625 CB 1.095 9 residues pruned to eliminate duplicates Z: 10 6.415 1.866 0.047 0.546 0.889 0.556 CB 1.177 6 residues pruned to eliminate duplicates Z: 13 17.251 1.993 0.737 0.786 0.833 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 12.242 1.846 0.784 0.574 0.750 0.333 CB 1.332 13 residues pruned to eliminate duplicates Z: 8 9.075 1.973 0.471 0.624 0.857 0.143 CB 1.226 8 residues pruned to eliminate duplicates Z: 12 13.229 1.942 0.728 0.589 0.818 0.182 CB 1.333 12 residues pruned to eliminate duplicates Z: 13 16.407 1.931 0.635 0.760 0.833 0.250 CB 1.429 13 residues pruned to eliminate duplicates Z: 13 14.034 1.946 0.557 0.698 0.833 0.417 CB 1.339 13 residues pruned to eliminate duplicates Z: 23 15.719 1.819 0.438 0.648 0.773 0.500 CB 1.444 23 residues pruned to eliminate duplicates Z: 17 21.554 1.870 0.801 0.759 0.875 0.688 CB 1.452 17 residues pruned to eliminate duplicates Z: 23 18.060 1.863 0.591 0.758 0.727 0.545 CB 1.421 23 residues pruned to eliminate duplicates Z: 20 18.226 1.921 0.449 0.774 0.842 0.526 CB 1.401 20 residues pruned to eliminate duplicates Z: 22 16.229 1.880 0.446 0.712 0.762 0.429 CB 1.410 22 residues pruned to eliminate duplicates Z: 14 12.988 1.759 0.508 0.693 0.846 0.692 CB 1.345 14 residues pruned to eliminate duplicates Z: 18 15.468 1.879 0.734 0.700 0.706 0.471 CB 1.360 18 residues pruned to eliminate duplicates Z: 11 12.538 1.791 0.490 0.670 0.900 0.600 CB 1.411 11 residues pruned to eliminate duplicates Z: 26 19.094 1.826 0.445 0.712 0.960 0.640 CB 1.244 26 residues pruned to eliminate duplicates Z: 19 21.241 1.893 0.622 0.816 0.889 0.556 CB 1.394 19 residues pruned to eliminate duplicates Z: 27 18.262 1.794 0.633 0.681 0.808 0.577 CB 1.282 27 residues pruned to eliminate duplicates Z: 25 19.250 1.854 0.639 0.704 0.750 0.458 CB 1.433 20 residues pruned to eliminate duplicates Z: 24 18.641 1.754 0.687 0.713 0.826 0.522 CB 1.311 24 residues pruned to eliminate duplicates Z: 24 14.925 1.787 0.458 0.554 0.783 0.435 CB 1.448 24 residues pruned to eliminate duplicates Z: 25 22.703 1.878 0.625 0.703 0.917 0.708 CB 1.377 25 residues pruned to eliminate duplicates Z: 9 7.992 1.531 0.591 0.737 1.000 0.750 CB 0.938 9 residues pruned to eliminate duplicates Z: 12 9.223 1.616 0.513 0.798 0.909 0.545 CB 0.963 12 residues pruned to eliminate duplicates Z: 17 6.220 1.522 0.398 0.316 0.812 0.312 N 1.102 17 residues pruned to eliminate duplicates Z: 13 7.050 1.731 0.417 0.435 0.750 0.500 CB 1.183 13 residues pruned to eliminate duplicates Z: 8 4.160 1.478 0.486 0.444 0.857 0.429 CB 0.885 Z: 7 6.704 1.759 0.278 0.595 1.000 0.667 CB 1.111 15 residues pruned to eliminate duplicates 6 1.701 1.648 0.350 0.344 0.400 0.400 N 1.013 ? Z: 6 3.363 1.672 -0.035 0.579 1.000 1.000 N 0.864 Z: 10 5.878 1.525 0.951 0.748 0.778 0.556 CB 0.678 10 residues pruned to eliminate duplicates Z: 12 7.190 1.492 0.844 0.463 0.818 0.455 CB 1.000 15 residues pruned to eliminate duplicates Z: 11 6.968 1.750 0.247 0.774 0.900 0.600 CB 0.880 13 residues pruned to eliminate duplicates Z: 12 9.905 1.638 0.693 0.878 0.909 0.636 O 0.860 9 residues pruned to eliminate duplicates Z: 19 12.455 1.636 0.923 0.840 0.778 0.611 CB 0.895 19 residues pruned to eliminate duplicates Z: 16 9.514 1.659 0.656 0.757 0.933 0.467 CB 0.762 16 residues pruned to eliminate duplicates Z: 10 6.254 1.718 0.570 0.680 0.889 0.667 CB 0.737 20 residues pruned to eliminate duplicates Z: 16 10.354 1.664 0.634 0.785 0.933 0.467 CB 0.820 16 residues pruned to eliminate duplicates Z: 8 6.944 1.571 0.362 0.781 0.857 0.857 O 1.117 13 residues pruned to eliminate duplicates Z: 23 14.213 1.551 0.744 0.784 0.818 0.409 CB 1.066 23 residues pruned to eliminate duplicates Z: 11 11.364 1.589 0.775 0.867 1.000 0.800 CB 0.933 11 residues pruned to eliminate duplicates Z: 9 9.322 1.506 0.725 0.856 1.000 0.500 CB 0.936 9 residues pruned to eliminate duplicates Z: 11 7.988 1.625 0.673 0.830 0.700 0.400 CB 0.998 11 residues pruned to eliminate duplicates Z: 8 6.413 1.864 0.343 0.480 0.714 0.429 CB 1.383 7 residues pruned to eliminate duplicates Z: 10 12.317 1.741 0.885 0.666 0.778 0.444 CB 1.380 10 residues pruned to eliminate duplicates Z: 8 9.880 1.738 0.940 0.688 0.857 0.571 O 1.088 8 residues pruned to eliminate duplicates Z: 9 6.909 1.690 0.600 0.624 0.750 0.250 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 12.595 1.794 0.731 0.789 0.875 0.750 O 1.271 8 residues pruned to eliminate duplicates Z: 7 9.211 1.874 0.665 0.668 0.833 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 10 9.056 1.783 0.513 0.719 0.778 0.556 CB 1.180 9 residues pruned to eliminate duplicates Z: 8 5.877 1.677 0.642 0.778 0.714 0.571 CB 0.884 8 residues pruned to eliminate duplicates Z: 9 7.158 1.751 0.825 0.467 0.625 0.250 CB 1.311 9 residues pruned to eliminate duplicates Z: 10 10.195 1.729 0.679 0.729 0.889 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 25 8.970 2.024 0.438 0.217 0.625 0.250 CB 1.403 36 residues pruned to eliminate duplicates Z: 6 3.841 1.773 0.450 0.260 0.600 0.600 O 1.464 6 residues pruned to eliminate duplicates Z: 10 8.157 2.048 0.205 0.510 0.778 0.444 CB 1.402 10 residues pruned to eliminate duplicates Z: 19 10.289 1.933 0.720 0.255 0.778 0.444 CB 1.242 19 residues pruned to eliminate duplicates Z: 10 11.356 1.854 0.704 0.437 0.778 0.667 O 1.645 10 residues pruned to eliminate duplicates Z: 15 7.520 2.026 0.315 0.213 0.643 0.286 CB 1.644 15 residues pruned to eliminate duplicates Z: 23 11.851 1.937 0.563 0.361 0.682 0.455 CB 1.422 23 residues pruned to eliminate duplicates Z: 13 14.676 1.918 0.532 0.523 1.000 0.500 CB 1.410 13 residues pruned to eliminate duplicates Z: 13 9.964 1.946 0.703 0.343 0.667 0.500 CB 1.544 Z: 9 4.336 1.195 0.704 0.499 0.875 0.375 N 0.861 5 residues pruned to eliminate duplicates Z: 9 4.928 1.418 0.604 0.308 0.750 0.375 N 1.264 9 residues pruned to eliminate duplicates Z: 13 3.493 1.904 0.307 0.224 0.583 0.250 CB 0.960 13 residues pruned to eliminate duplicates Z: 28 9.366 2.009 0.400 0.184 0.667 0.444 CB 1.406 45 residues pruned to eliminate duplicates Z: 15 12.748 2.071 0.455 0.329 0.857 0.714 CB 1.591 15 residues pruned to eliminate duplicates Z: 16 11.161 2.039 0.643 0.296 0.733 0.467 CB 1.474 Z: 6 3.127 1.462 0.573 0.200 0.800 0.000 O 1.086 Z: 9 9.945 1.775 0.701 0.360 0.875 0.375 O 1.548 460 residues left after pruning, divided into chains as follows: A: 15 B: 7 C: 7 D: 6 E: 8 F: 24 G: 7 H: 10 I: 25 J: 11 K: 17 L: 24 M: 13 N: 21 O: 21 P: 19 Q: 16 R: 9 S: 9 T: 26 U: 26 V: 12 W: 10 X: 36 Y: 58 Z: 23 CC for partial structure against native data = 32.96 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.657, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.747, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.850, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.857, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.862, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.861, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.861, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.859, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.857, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.855, Connect. = 0.734 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 0.691 0.654 0.775 0.759 0.719 0.699 0.675 0.657 0.575 0.539 0.857 0.783 0.914 0.891 0.861 0.832 0.837 0.824 0.733 0.678 N 2987 2980 3008 2984 3001 3047 2983 3004 3105 2738 Estimated mean FOM = 0.675 Pseudo-free CC = 69.95 % Best trace (cycle 2 with CC 34.23%) was saved as ./1vlu-3.0-parrot-noncs/1vlu-3.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 4.3 - FFTs and peak-searches 9.2 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 405.2 - Tripeptide search 3243.4 - Chain tracing 0.0 - NCS analysis 27.0 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:10:49 Total time: 3690.42 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 61.86 Used memory is bytes: 4296160