++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:10:58 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: ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.ins Phases from ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.phi Native data from ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.hkl Listing output to ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.lst Phases output to ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.phs Poly-Ala trace output to ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 27534 Reflections read from file ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.phi 27534 Reflections read from file ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.hkl 27534 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by -0.000181h^2 +0.000057k^2 +0.000016l^2 +0.000000kl +0.000094hl +0.000000hk 2653 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 64 x 256 x 45 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.744 = 0.300, Contrast = 0.077, Connect. = 0.523 for dens.mod. cycle 1 = 0.300, Contrast = 0.190, Connect. = 0.541 for dens.mod. cycle 2 = 0.300, Contrast = 0.314, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.375, Connect. = 0.682 for dens.mod. cycle 4 = 0.300, Contrast = 0.407, Connect. = 0.700 for dens.mod. cycle 5 = 0.300, Contrast = 0.427, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.439, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.447, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.453, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.458, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2741 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 469 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 12.240 1.813 0.692 0.460 0.900 0.650 CB 1.033 B: 21 14.144 1.785 0.854 0.495 0.900 0.650 CB 1.067 21 residues pruned to eliminate duplicates C: 6 15.728 1.996 0.834 0.786 1.000 0.800 CA 1.494 D: 18 12.187 1.680 0.656 0.517 0.941 0.588 CB 1.110 20 residues pruned to eliminate duplicates E: 18 19.813 1.984 1.155 0.552 1.000 0.765 CB 1.068 6 residues pruned to eliminate duplicates F: 21 13.341 1.785 0.653 0.487 0.900 0.650 CB 1.138 G: 11 16.643 1.860 1.177 0.576 1.000 0.800 CB 1.208 11 residues pruned to eliminate duplicates H: 10 20.337 1.845 1.236 0.816 1.000 0.556 CB 1.249 I: 17 19.766 1.867 0.891 0.637 1.000 0.812 CB 1.231 17 residues pruned to eliminate duplicates J: 13 13.204 1.814 0.729 0.447 1.000 0.500 CB 1.283 K: 11 6.371 1.751 0.361 0.378 0.800 0.600 CA 1.204 L: 7 7.534 1.822 1.220 0.512 0.667 0.500 CB 1.127 M: 11 13.714 1.780 1.013 0.627 0.900 0.700 CA 1.193 12 residues pruned to eliminate duplicates N: 6 12.513 1.918 0.998 0.780 1.000 1.000 CA 1.140 O: 9 3.994 1.344 0.273 0.459 0.875 0.125 CB 0.984 P: 7 6.348 1.750 0.448 0.494 0.833 0.667 CB 1.234 6 residues pruned to eliminate duplicates Q: 21 16.090 1.827 0.929 0.500 0.900 0.800 CB 1.135 21 residues pruned to eliminate duplicates R: 10 6.566 1.556 1.130 0.420 0.778 0.556 CB 0.923 S: 17 15.980 1.887 0.864 0.518 0.875 0.750 CB 1.275 18 residues pruned to eliminate duplicates T: 13 9.921 1.740 0.790 0.585 0.833 0.667 CB 1.017 13 residues pruned to eliminate duplicates U: 15 9.766 1.668 0.551 0.526 0.786 0.571 CB 1.252 11 residues pruned to eliminate duplicates V: 7 3.658 1.652 0.412 0.419 0.667 0.333 N 1.045 W: 8 7.670 1.818 0.387 0.503 1.000 0.429 CB 1.146 X: 7 7.107 1.707 0.783 0.506 1.000 0.667 CB 0.948 6 residues pruned to eliminate duplicates Y: 7 5.765 1.521 0.577 0.741 0.833 0.833 CB 0.949 Z: 8 11.282 1.797 1.542 0.552 0.857 0.857 CA 1.035 Z: 18 16.822 1.837 0.752 0.607 1.000 0.765 CB 1.145 18 residues pruned to eliminate duplicates Z: 6 5.846 1.895 0.446 0.585 0.800 0.800 CB 1.100 7 residues pruned to eliminate duplicates Z: 21 15.632 1.916 0.945 0.431 0.850 0.600 CB 1.185 21 residues pruned to eliminate duplicates Z: 13 12.007 1.769 0.684 0.533 1.000 0.833 CB 1.126 13 residues pruned to eliminate duplicates Z: 12 9.916 1.924 0.727 0.419 0.909 0.545 CA 1.078 9 residues pruned to eliminate duplicates Z: 11 8.262 1.765 0.445 0.561 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 19 16.453 1.964 0.854 0.579 0.944 0.833 CB 1.045 19 residues pruned to eliminate duplicates Z: 10 13.869 1.895 0.839 0.678 0.889 0.778 CA 1.266 10 residues pruned to eliminate duplicates Z: 8 8.670 1.852 0.552 0.411 1.000 0.714 CB 1.251 8 residues pruned to eliminate duplicates Z: 17 9.726 1.791 0.720 0.350 0.875 0.562 CA 1.062 15 residues pruned to eliminate duplicates Z: 15 8.116 1.891 0.528 0.388 0.786 0.571 CB 1.075 Z: 22 16.659 1.911 0.987 0.521 0.905 0.714 CB 1.037 17 residues pruned to eliminate duplicates Z: 6 5.150 1.779 0.841 0.455 0.800 0.400 CA 0.921 6 residues pruned to eliminate duplicates Z: 9 6.533 1.934 0.843 0.439 0.875 0.625 CB 0.788 Z: 8 15.902 1.932 0.744 0.823 1.000 1.000 CB 1.348 8 residues pruned to eliminate duplicates Z: 11 15.605 1.796 0.793 0.639 1.000 0.800 CA 1.345 11 residues pruned to eliminate duplicates Z: 11 8.046 1.772 0.516 0.425 0.900 0.600 CB 1.137 Z: 11 9.140 1.811 0.751 0.466 0.800 0.600 CA 1.179 11 residues pruned to eliminate duplicates Z: 10 8.369 1.720 1.020 0.449 0.778 0.667 CB 1.087 10 residues pruned to eliminate duplicates Z: 12 9.649 1.636 0.634 0.412 1.000 0.636 CA 1.193 11 residues pruned to eliminate duplicates Z: 9 5.575 1.708 0.833 0.550 0.875 0.625 CB 0.685 Z: 21 18.994 1.864 1.057 0.586 0.900 0.700 CB 1.133 37 residues pruned to eliminate duplicates Z: 8 9.438 1.748 0.837 0.578 0.857 0.714 CA 1.202 12 residues pruned to eliminate duplicates Z: 7 2.978 1.559 0.046 0.576 0.833 0.500 CB 0.831 7 residues pruned to eliminate duplicates Z: 9 5.844 1.660 0.588 0.405 0.875 0.750 CB 0.989 Z: 7 5.976 1.706 0.278 0.691 0.833 0.833 CB 1.128 7 residues pruned to eliminate duplicates 6 1.725 1.416 -0.028 0.485 0.600 0.400 C 0.949 ? Z: 7 4.020 1.579 0.309 0.573 0.833 0.667 CB 0.888 6 residues pruned to eliminate duplicates Z: 13 7.345 1.747 0.654 0.378 0.750 0.583 CB 1.115 Z: 7 6.158 1.800 0.432 0.442 0.833 0.500 CB 1.243 7 residues pruned to eliminate duplicates Z: 7 7.290 2.175 0.820 0.600 0.833 0.833 CB 0.820 9 residues pruned to eliminate duplicates Z: 10 8.824 1.830 0.860 0.423 0.778 0.667 CB 1.204 9 residues pruned to eliminate duplicates Z: 18 8.499 1.720 0.641 0.466 1.000 0.588 CB 0.756 7 residues pruned to eliminate duplicates Z: 9 9.315 1.733 0.787 0.597 0.875 0.750 CA 1.108 Z: 14 6.224 1.607 0.354 0.449 0.923 0.769 CB 0.906 13 residues pruned to eliminate duplicates Z: 6 7.473 1.750 0.342 0.477 1.000 0.800 CA 1.456 Z: 8 7.902 1.874 1.008 0.567 0.714 0.714 CB 1.041 8 residues pruned to eliminate duplicates Z: 17 11.286 1.843 0.741 0.427 0.875 0.500 CB 1.085 Z: 24 16.402 1.833 1.023 0.503 0.913 0.696 CB 1.007 26 residues pruned to eliminate duplicates Z: 9 3.726 1.518 0.469 0.440 0.875 0.750 CB 0.718 5 residues pruned to eliminate duplicates Z: 13 8.598 1.758 0.754 0.426 0.833 0.500 CB 1.044 8 residues pruned to eliminate duplicates Z: 9 13.781 1.918 0.548 0.798 1.000 0.750 CA 1.264 9 residues pruned to eliminate duplicates Z: 7 7.580 1.740 0.661 0.506 0.833 0.500 CB 1.277 7 residues pruned to eliminate duplicates Z: 6 5.820 1.744 0.442 0.808 1.000 0.600 CA 0.792 5 residues pruned to eliminate duplicates Z: 18 18.468 1.842 0.884 0.568 1.000 0.647 CB 1.209 18 residues pruned to eliminate duplicates Z: 19 18.786 1.854 0.984 0.550 1.000 0.722 CB 1.147 19 residues pruned to eliminate duplicates Z: 8 9.016 1.792 0.792 0.629 1.000 0.857 CB 0.940 9 residues pruned to eliminate duplicates Z: 12 8.252 1.634 0.405 0.614 1.000 0.545 CB 0.972 13 residues pruned to eliminate duplicates Z: 23 11.225 1.805 0.815 0.455 0.864 0.682 CB 0.885 23 residues pruned to eliminate duplicates Z: 16 15.580 1.816 0.846 0.551 0.933 0.733 CB 1.223 16 residues pruned to eliminate duplicates Z: 14 13.983 1.845 1.147 0.382 0.923 0.615 CB 1.202 14 residues pruned to eliminate duplicates Z: 15 5.794 1.638 0.210 0.473 0.857 0.643 CB 0.937 15 residues pruned to eliminate duplicates Z: 16 10.606 1.669 0.820 0.361 0.867 0.600 CA 1.208 Z: 12 10.289 1.746 0.534 0.553 1.000 0.727 CB 1.101 20 residues pruned to eliminate duplicates Z: 9 6.087 1.501 0.827 0.429 0.750 0.625 CA 1.127 7 residues pruned to eliminate duplicates Z: 13 10.134 1.676 0.831 0.478 0.917 0.667 CB 1.064 12 residues pruned to eliminate duplicates Z: 16 9.189 1.768 0.712 0.345 0.800 0.467 CB 1.159 19 residues pruned to eliminate duplicates Z: 13 5.883 1.686 0.643 0.567 0.833 0.750 CB 0.689 15 residues pruned to eliminate duplicates Z: 8 5.139 1.764 0.437 0.297 0.857 0.857 CB 1.123 3 residues pruned to eliminate duplicates Z: 7 7.444 1.593 0.702 0.683 1.000 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 16 10.679 1.783 0.472 0.448 1.000 0.533 CB 1.108 13 residues pruned to eliminate duplicates Z: 10 2.678 1.528 0.182 0.310 0.667 0.444 CB 0.915 10 residues pruned to eliminate duplicates Z: 11 10.230 1.768 1.002 0.605 0.900 0.600 CB 0.919 10 residues pruned to eliminate duplicates Z: 6 6.571 1.557 0.757 0.665 0.800 0.800 CB 1.152 6 residues pruned to eliminate duplicates Z: 10 16.675 1.942 0.902 0.780 1.000 0.889 CA 1.175 17 residues pruned to eliminate duplicates Z: 8 5.039 1.709 0.720 0.378 0.714 0.571 CB 1.033 8 residues pruned to eliminate duplicates Z: 17 14.016 1.753 0.656 0.463 1.000 0.562 CB 1.253 17 residues pruned to eliminate duplicates Z: 12 3.106 1.520 0.654 0.260 0.727 0.364 CB 0.674 Z: 8 6.792 1.722 0.719 0.560 0.857 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 9 3.570 1.677 0.403 0.247 0.875 0.500 CB 0.820 Z: 8 7.084 1.729 0.702 0.478 0.857 0.714 CA 1.085 8 residues pruned to eliminate duplicates Z: 32 16.209 1.789 0.708 0.469 0.903 0.613 CB 1.088 19 residues pruned to eliminate duplicates Z: 14 10.167 1.864 0.783 0.367 0.846 0.462 CA 1.156 14 residues pruned to eliminate duplicates Z: 7 3.053 1.582 0.298 0.466 0.667 0.667 CA 0.943 7 residues pruned to eliminate duplicates Z: 24 15.044 1.787 0.624 0.567 0.913 0.652 CB 1.110 20 residues pruned to eliminate duplicates Z: 10 6.942 1.636 1.091 0.384 0.778 0.444 CB 0.984 10 residues pruned to eliminate duplicates Z: 12 10.559 1.797 0.721 0.589 1.000 0.909 CB 0.945 12 residues pruned to eliminate duplicates Z: 7 5.872 1.780 0.731 0.453 0.667 0.667 CB 1.224 7 residues pruned to eliminate duplicates Z: 14 5.432 1.875 0.547 0.465 0.923 0.846 CB 0.583 12 residues pruned to eliminate duplicates Z: 16 17.071 1.900 1.077 0.569 0.933 0.800 CB 1.120 16 residues pruned to eliminate duplicates Z: 8 4.627 1.530 0.393 0.507 0.857 0.714 CB 0.951 8 residues pruned to eliminate duplicates Z: 25 14.821 1.856 1.051 0.507 0.833 0.750 CB 0.947 25 residues pruned to eliminate duplicates Z: 13 10.337 1.719 0.680 0.458 0.917 0.750 CB 1.176 13 residues pruned to eliminate duplicates Z: 6 5.597 1.703 0.536 0.587 1.000 0.800 CA 0.881 6 residues pruned to eliminate duplicates Z: 9 10.724 1.832 0.668 0.596 0.875 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 6 6.434 1.888 0.564 0.677 0.800 0.800 CA 1.035 6 residues pruned to eliminate duplicates Z: 6 3.156 1.668 0.473 0.296 0.800 0.800 CB 0.901 6 residues pruned to eliminate duplicates Z: 19 8.401 1.601 0.641 0.511 0.833 0.667 CB 0.895 8 residues pruned to eliminate duplicates Z: 6 8.351 1.704 0.678 0.627 1.000 0.800 CA 1.159 6 residues pruned to eliminate duplicates Z: 11 16.535 1.892 0.804 0.656 1.000 1.000 CB 1.326 11 residues pruned to eliminate duplicates Z: 14 6.197 1.624 0.648 0.434 0.846 0.462 CB 0.813 9 residues pruned to eliminate duplicates Z: 8 4.637 1.678 0.823 0.477 0.714 0.429 CB 0.821 8 residues pruned to eliminate duplicates Z: 12 3.648 1.426 0.646 0.236 0.636 0.455 CB 1.000 12 residues pruned to eliminate duplicates Z: 12 9.665 1.751 0.547 0.655 1.000 0.636 CB 0.932 12 residues pruned to eliminate duplicates Z: 11 4.710 1.559 0.572 0.262 0.800 0.400 CB 0.998 9 residues pruned to eliminate duplicates Z: 6 3.139 1.711 0.431 0.283 0.600 0.400 CA 1.220 6 residues pruned to eliminate duplicates Z: 12 5.952 1.515 0.372 0.406 0.909 0.727 CA 1.048 6 residues pruned to eliminate duplicates Z: 9 7.328 1.828 0.442 0.408 0.875 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 7 4.054 1.719 1.074 0.463 0.500 0.500 CB 0.964 7 residues pruned to eliminate duplicates Z: 12 7.907 1.791 0.530 0.530 0.909 0.727 CB 0.929 12 residues pruned to eliminate duplicates Z: 9 3.138 1.605 0.184 0.555 0.750 0.625 CB 0.738 Z: 11 5.083 1.650 0.472 0.388 0.800 0.600 CB 0.932 25 residues pruned to eliminate duplicates Z: 6 3.030 1.630 0.335 0.290 0.800 0.400 CB 0.985 6 residues pruned to eliminate duplicates Z: 13 7.336 1.677 0.354 0.441 0.917 0.667 CB 1.081 13 residues pruned to eliminate duplicates Z: 11 9.271 1.817 0.951 0.754 0.900 0.900 CB 0.732 8 residues pruned to eliminate duplicates Z: 8 4.804 1.602 0.257 0.343 0.857 0.714 N 1.248 Z: 6 3.213 1.476 0.386 0.214 1.000 0.400 N 0.984 6 residues pruned to eliminate duplicates Z: 17 7.390 1.909 0.387 0.269 0.812 0.438 CB 1.117 16 residues pruned to eliminate duplicates Z: 17 6.286 1.634 0.619 0.358 0.750 0.562 CB 0.923 14 residues pruned to eliminate duplicates Z: 9 5.499 1.639 0.427 0.354 0.875 0.750 CA 1.113 9 residues pruned to eliminate duplicates Z: 11 11.848 1.855 0.790 0.546 0.900 0.700 CB 1.199 11 residues pruned to eliminate duplicates Z: 9 9.726 1.943 1.245 0.743 1.000 0.875 CB 0.634 10 residues pruned to eliminate duplicates Z: 15 4.959 1.559 0.587 0.292 0.643 0.429 CA 1.052 13 residues pruned to eliminate duplicates Z: 10 6.443 1.483 0.348 0.684 1.000 0.778 CA 0.907 10 residues pruned to eliminate duplicates Z: 6 3.304 1.626 0.775 0.446 0.400 0.400 CA 1.353 6 residues pruned to eliminate duplicates Z: 11 7.045 1.543 0.542 0.481 0.800 0.400 CB 1.193 11 residues pruned to eliminate duplicates Z: 18 19.806 1.824 0.994 0.580 0.941 0.765 CB 1.299 18 residues pruned to eliminate duplicates Z: 8 4.810 1.520 0.840 0.407 0.857 0.429 C 0.836 Z: 6 7.525 1.605 0.930 0.560 0.800 0.600 CA 1.281 6 residues pruned to eliminate duplicates Z: 12 7.348 1.775 0.406 0.387 0.818 0.545 CB 1.222 12 residues pruned to eliminate duplicates Z: 14 7.837 1.645 0.584 0.332 0.923 0.231 CB 1.087 13 residues pruned to eliminate duplicates Z: 13 6.118 1.570 0.523 0.430 0.750 0.500 CB 1.059 13 residues pruned to eliminate duplicates Z: 10 5.492 1.631 1.008 0.333 0.889 0.667 CB 0.755 10 residues pruned to eliminate duplicates Z: 13 2.769 1.496 0.176 0.272 0.667 0.417 CB 0.883 Z: 20 7.056 1.714 0.462 0.430 0.737 0.421 CB 0.942 20 residues pruned to eliminate duplicates Z: 9 7.024 1.452 0.684 0.580 1.000 0.750 CB 0.940 9 residues pruned to eliminate duplicates Z: 18 9.671 1.670 0.674 0.528 0.941 0.647 CB 0.867 18 residues pruned to eliminate duplicates Z: 7 5.416 1.453 0.927 0.644 0.833 0.667 CB 0.828 8 residues pruned to eliminate duplicates Z: 12 15.676 1.774 0.886 0.709 0.909 0.818 CB 1.285 12 residues pruned to eliminate duplicates Z: 19 10.877 1.754 0.662 0.402 0.944 0.556 CB 1.033 24 residues pruned to eliminate duplicates Z: 7 2.075 1.282 0.022 0.188 0.833 0.500 C 1.128 Z: 13 8.186 1.706 0.629 0.467 0.833 0.583 CB 1.056 13 residues pruned to eliminate duplicates Z: 8 3.388 1.329 0.446 0.510 0.714 0.429 CB 0.923 8 residues pruned to eliminate duplicates Z: 15 5.953 1.686 0.589 0.393 0.714 0.571 CB 0.931 15 residues pruned to eliminate duplicates Z: 11 4.877 1.738 0.113 0.393 0.800 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 6 2.655 1.292 0.731 0.436 0.600 0.400 N 0.946 Z: 24 16.203 1.740 0.808 0.521 0.957 0.565 CB 1.100 24 residues pruned to eliminate duplicates Z: 7 6.860 2.074 0.509 0.574 0.833 0.833 CB 1.000 7 residues pruned to eliminate duplicates 6 1.717 1.343 0.048 0.291 0.800 0.400 CA 0.862 ? Z: 11 5.315 1.611 0.514 0.344 0.700 0.500 CB 1.167 11 residues pruned to eliminate duplicates Z: 9 10.119 1.716 0.649 0.706 1.000 0.750 CB 1.049 10 residues pruned to eliminate duplicates 6 1.401 1.583 -0.400 0.294 0.800 0.400 CB 1.038 ? Z: 7 4.605 1.700 0.450 0.665 0.833 0.833 CB 0.786 Z: 13 7.087 1.577 0.599 0.401 0.833 0.583 CA 1.081 13 residues pruned to eliminate duplicates 6 1.388 1.223 0.171 0.294 0.800 0.400 CB 0.682 ? Z: 9 6.248 1.422 0.254 0.616 1.000 0.500 CA 1.110 9 residues pruned to eliminate duplicates Z: 10 3.188 1.449 0.285 0.517 0.667 0.667 CA 0.842 10 residues pruned to eliminate duplicates Z: 6 3.933 1.695 0.520 0.450 1.000 0.600 CB 0.718 6 residues pruned to eliminate duplicates Z: 7 3.016 1.372 0.458 0.289 0.833 0.500 CA 0.936 Z: 21 9.406 1.786 0.673 0.428 0.900 0.750 CB 0.843 21 residues pruned to eliminate duplicates 6 1.862 1.235 0.300 0.100 1.000 0.400 O 0.865 ? Z: 9 5.623 1.696 0.353 0.365 1.000 0.750 CA 1.002 9 residues pruned to eliminate duplicates Z: 12 13.738 1.813 0.965 0.741 0.909 0.818 CB 1.030 12 residues pruned to eliminate duplicates 6 1.655 1.521 0.132 0.326 0.600 0.400 CB 0.867 ? Z: 6 4.732 1.462 0.645 0.633 1.000 0.800 CB 0.776 6 residues pruned to eliminate duplicates 6 1.864 1.507 0.615 0.278 0.600 0.600 C 0.734 ? Z: 17 10.103 1.848 0.525 0.395 0.938 0.625 CB 1.068 17 residues pruned to eliminate duplicates Z: 6 3.400 1.400 0.708 0.431 0.600 0.600 CA 1.139 6 residues pruned to eliminate duplicates Z: 6 4.109 1.645 0.769 0.295 0.800 0.800 CA 0.993 6 residues pruned to eliminate duplicates Z: 9 4.755 1.425 0.507 0.535 0.875 0.625 CB 0.864 Z: 13 13.142 1.734 1.039 0.693 0.833 0.750 CB 1.080 13 residues pruned to eliminate duplicates Z: 13 3.819 1.500 0.369 0.246 0.667 0.583 CB 1.080 12 residues pruned to eliminate duplicates Z: 18 9.672 1.805 0.899 0.586 1.000 0.882 CB 0.630 18 residues pruned to eliminate duplicates Z: 16 14.228 1.918 0.891 0.453 0.867 0.867 CB 1.227 16 residues pruned to eliminate duplicates Z: 8 2.778 1.585 0.587 0.608 0.857 0.714 CB 0.440 10 residues pruned to eliminate duplicates Z: 6 5.173 1.588 0.452 0.392 0.800 0.200 CA 1.406 6 residues pruned to eliminate duplicates Z: 13 9.509 1.760 0.701 0.334 1.000 0.583 CB 1.099 13 residues pruned to eliminate duplicates Z: 10 16.766 1.885 1.097 0.751 1.000 1.000 CB 1.130 11 residues pruned to eliminate duplicates Z: 14 7.398 1.754 0.595 0.317 0.846 0.692 CB 1.061 14 residues pruned to eliminate duplicates Z: 20 12.079 1.732 0.990 0.433 0.842 0.579 CB 1.023 20 residues pruned to eliminate duplicates Z: 7 4.150 1.550 0.538 0.240 0.833 0.667 N 1.152 7 residues pruned to eliminate duplicates Z: 13 7.968 1.749 0.792 0.346 0.917 0.500 CB 0.947 13 residues pruned to eliminate duplicates Z: 10 7.243 1.518 0.959 0.460 0.889 0.667 CB 0.951 Z: 14 11.598 1.623 0.793 0.532 1.000 0.692 CB 1.071 14 residues pruned to eliminate duplicates Z: 17 8.212 1.684 0.516 0.371 0.875 0.562 CB 1.056 17 residues pruned to eliminate duplicates Z: 9 14.591 1.934 0.854 0.805 1.000 0.875 CB 1.103 9 residues pruned to eliminate duplicates Z: 9 7.620 1.562 1.085 0.570 0.875 0.875 CB 0.884 11 residues pruned to eliminate duplicates Z: 9 5.456 1.317 0.445 0.480 1.000 0.750 CB 1.034 Z: 10 3.326 1.395 0.681 0.343 0.667 0.556 CB 0.841 10 residues pruned to eliminate duplicates 6 1.133 1.137 0.132 0.124 0.800 0.200 CA 0.789 ? Z: 17 9.325 1.731 0.868 0.337 0.812 0.312 CB 1.060 17 residues pruned to eliminate duplicates 6 1.709 1.302 0.106 0.480 0.600 0.600 CB 0.903 ? Z: 16 9.586 1.828 0.775 0.500 0.933 0.533 CB 0.817 16 residues pruned to eliminate duplicates Z: 9 4.934 1.171 0.771 0.596 0.750 0.500 CA 1.024 Z: 8 5.685 1.534 0.482 0.576 1.000 0.857 CA 0.878 8 residues pruned to eliminate duplicates Z: 8 4.088 1.451 0.462 0.391 0.714 0.429 CB 1.145 Z: 7 3.074 1.648 0.437 0.386 0.833 0.667 CB 0.718 7 residues pruned to eliminate duplicates Z: 11 5.844 1.568 0.631 0.480 0.900 0.600 CB 0.819 11 residues pruned to eliminate duplicates Z: 21 13.143 1.786 0.849 0.474 0.900 0.700 CB 1.015 21 residues pruned to eliminate duplicates Z: 10 6.234 1.435 0.569 0.357 0.889 0.667 CB 1.211 10 residues pruned to eliminate duplicates Z: 7 10.418 1.697 0.814 0.717 1.000 0.833 CA 1.136 9 residues pruned to eliminate duplicates Z: 8 6.472 1.641 0.882 0.314 0.857 0.714 CB 1.136 8 residues pruned to eliminate duplicates Z: 6 2.440 1.284 0.320 0.514 0.800 0.600 CB 0.793 Z: 8 5.163 1.440 0.363 0.481 0.857 0.714 CB 1.183 17 residues pruned to eliminate duplicates Z: 7 3.938 1.561 0.470 0.479 0.833 0.833 CA 0.859 7 residues pruned to eliminate duplicates 287 residues left after pruning, divided into chains as follows: A: 19 B: 6 C: 14 D: 65 E: 14 F: 23 G: 25 H: 12 I: 12 J: 16 K: 20 L: 20 M: 8 N: 7 O: 26 CC for partial structure against native data = 33.86 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.293, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.346, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.421, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.430, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.439, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.444, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.449, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.453, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.456, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.458, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2806 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 506 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 19.048 2.041 0.698 0.491 0.905 0.667 CB 1.338 B: 18 16.488 2.061 0.512 0.480 0.941 0.706 CB 1.392 C: 7 9.086 1.998 0.618 0.529 1.000 0.833 CB 1.115 D: 20 21.122 2.061 0.727 0.534 0.947 0.737 CB 1.390 22 residues pruned to eliminate duplicates E: 30 18.431 1.867 0.766 0.416 0.897 0.586 CA 1.264 F: 19 11.073 1.925 0.381 0.478 0.889 0.667 CB 1.129 19 residues pruned to eliminate duplicates G: 17 18.938 2.069 0.531 0.560 1.000 0.688 CB 1.411 18 residues pruned to eliminate duplicates H: 13 7.363 1.858 0.397 0.416 0.750 0.667 CA 1.191 I: 16 14.025 1.999 0.683 0.362 0.867 0.733 CB 1.441 J: 26 19.557 1.912 0.675 0.453 0.920 0.560 CB 1.393 26 residues pruned to eliminate duplicates K: 14 16.738 1.951 0.574 0.585 0.923 0.692 CB 1.509 L: 19 12.648 1.914 0.702 0.385 0.833 0.556 CA 1.241 M: 9 10.966 1.947 0.928 0.409 0.750 0.375 CB 1.514 N: 20 24.145 2.145 0.935 0.532 0.947 0.684 CB 1.364 20 residues pruned to eliminate duplicates O: 13 14.018 2.071 0.899 0.399 0.833 0.667 CA 1.374 15 residues pruned to eliminate duplicates P: 15 16.617 2.023 0.955 0.332 0.857 0.500 CB 1.575 16 residues pruned to eliminate duplicates Q: 21 21.567 2.098 0.723 0.493 0.950 0.800 CB 1.414 21 residues pruned to eliminate duplicates R: 20 22.313 2.098 0.863 0.502 0.947 0.632 CA 1.380 20 residues pruned to eliminate duplicates S: 21 25.912 1.927 1.261 0.593 0.950 0.750 CB 1.281 T: 23 8.942 1.793 0.546 0.298 0.773 0.545 CB 1.115 15 residues pruned to eliminate duplicates U: 17 14.529 1.958 0.769 0.324 1.000 0.625 CA 1.273 17 residues pruned to eliminate duplicates V: 8 5.198 1.778 0.359 0.303 0.857 0.714 CA 1.182 8 residues pruned to eliminate duplicates W: 11 10.731 1.993 0.433 0.443 0.900 0.700 CA 1.400 11 residues pruned to eliminate duplicates X: 21 24.164 2.038 0.875 0.540 0.950 0.750 CB 1.432 20 residues pruned to eliminate duplicates Y: 12 12.076 1.888 0.467 0.535 0.909 0.818 CA 1.397 Z: 13 8.308 1.892 0.402 0.447 0.833 0.583 CB 1.146 13 residues pruned to eliminate duplicates Z: 12 8.481 1.937 0.454 0.474 0.818 0.727 CA 1.139 13 residues pruned to eliminate duplicates Z: 17 15.320 2.094 0.460 0.424 0.938 0.688 CB 1.446 17 residues pruned to eliminate duplicates Z: 14 9.893 1.746 0.624 0.493 0.846 0.538 CA 1.152 14 residues pruned to eliminate duplicates Z: 13 12.667 1.938 0.693 0.431 0.833 0.583 CA 1.436 12 residues pruned to eliminate duplicates Z: 25 19.623 1.917 0.619 0.481 0.958 0.583 CB 1.373 27 residues pruned to eliminate duplicates Z: 13 14.645 1.882 0.795 0.471 1.000 0.667 CB 1.289 13 residues pruned to eliminate duplicates Z: 22 19.574 2.068 0.768 0.437 0.905 0.571 CB 1.379 21 residues pruned to eliminate duplicates Z: 22 17.638 1.901 0.822 0.534 0.905 0.714 CB 1.187 11 residues pruned to eliminate duplicates Z: 25 8.351 1.842 0.648 0.328 0.792 0.417 CB 0.857 18 residues pruned to eliminate duplicates Z: 20 17.977 1.970 0.650 0.536 1.000 0.789 CB 1.224 17 residues pruned to eliminate duplicates Z: 13 14.930 1.988 0.602 0.613 0.833 0.500 CB 1.460 13 residues pruned to eliminate duplicates Z: 18 18.856 2.067 0.487 0.545 1.000 0.824 CB 1.423 20 residues pruned to eliminate duplicates Z: 20 22.814 2.152 0.825 0.538 0.947 0.737 CB 1.355 20 residues pruned to eliminate duplicates Z: 7 8.708 1.852 0.381 0.660 0.833 0.833 CB 1.438 7 residues pruned to eliminate duplicates Z: 12 9.377 1.934 0.821 0.520 0.909 0.364 CB 0.866 Z: 17 14.151 2.079 0.505 0.440 0.938 0.812 CB 1.283 17 residues pruned to eliminate duplicates Z: 13 12.394 1.930 0.470 0.509 0.917 0.667 CB 1.364 14 residues pruned to eliminate duplicates Z: 19 18.202 2.001 0.482 0.519 1.000 0.722 CB 1.421 18 residues pruned to eliminate duplicates Z: 10 9.047 1.898 0.379 0.616 0.889 0.667 CB 1.161 10 residues pruned to eliminate duplicates Z: 19 16.313 2.031 0.655 0.534 0.944 0.778 CB 1.172 19 residues pruned to eliminate duplicates Z: 15 8.950 1.708 0.833 0.331 0.857 0.429 CB 1.072 15 residues pruned to eliminate duplicates Z: 24 20.629 2.012 0.690 0.528 0.913 0.609 CB 1.347 23 residues pruned to eliminate duplicates Z: 7 15.775 2.005 1.108 0.521 1.000 0.667 CB 1.492 7 residues pruned to eliminate duplicates Z: 12 10.651 1.965 0.904 0.355 0.727 0.636 CB 1.381 12 residues pruned to eliminate duplicates Z: 20 17.880 1.933 0.593 0.595 0.947 0.684 CB 1.284 20 residues pruned to eliminate duplicates Z: 26 23.170 1.930 0.726 0.502 1.000 0.600 CA 1.388 27 residues pruned to eliminate duplicates Z: 29 10.969 1.932 0.413 0.289 0.786 0.536 CB 1.224 Z: 7 8.889 1.886 0.587 0.597 0.833 0.833 CB 1.326 Z: 23 8.456 1.632 0.650 0.390 0.818 0.500 CB 0.920 8 residues pruned to eliminate duplicates Z: 24 10.203 1.845 0.372 0.305 0.870 0.609 CB 1.201 24 residues pruned to eliminate duplicates Z: 28 15.666 1.938 0.644 0.359 0.852 0.593 CB 1.294 18 residues pruned to eliminate duplicates Z: 9 10.295 1.831 0.672 0.635 0.875 0.625 CB 1.197 Z: 10 8.279 1.910 0.516 0.306 0.778 0.444 CB 1.520 10 residues pruned to eliminate duplicates Z: 15 8.993 1.889 0.413 0.454 0.857 0.571 CB 1.101 15 residues pruned to eliminate duplicates Z: 19 22.821 2.160 0.799 0.531 1.000 0.778 CB 1.342 19 residues pruned to eliminate duplicates Z: 8 9.998 1.931 0.527 0.576 0.857 0.714 CA 1.390 8 residues pruned to eliminate duplicates Z: 9 8.970 1.963 0.752 0.475 0.750 0.625 CA 1.261 9 residues pruned to eliminate duplicates Z: 10 12.375 1.883 0.859 0.514 0.889 0.667 CB 1.308 9 residues pruned to eliminate duplicates Z: 17 11.677 1.871 0.412 0.517 1.000 0.688 CB 1.087 17 residues pruned to eliminate duplicates Z: 14 15.065 2.000 0.714 0.367 0.923 0.615 CB 1.523 14 residues pruned to eliminate duplicates Z: 13 11.504 1.895 0.464 0.552 0.917 0.667 CA 1.241 13 residues pruned to eliminate duplicates Z: 12 11.004 1.954 0.525 0.435 0.909 0.455 CA 1.310 12 residues pruned to eliminate duplicates Z: 10 11.059 1.990 0.790 0.449 0.778 0.667 CB 1.402 17 residues pruned to eliminate duplicates Z: 16 8.959 1.754 0.411 0.450 0.867 0.467 CA 1.135 13 residues pruned to eliminate duplicates Z: 10 19.815 2.051 1.118 0.657 1.000 0.778 CA 1.314 10 residues pruned to eliminate duplicates Z: 11 7.830 1.671 0.307 0.653 0.900 0.600 CB 1.093 11 residues pruned to eliminate duplicates Z: 11 11.274 2.046 0.303 0.417 1.000 0.500 CA 1.459 11 residues pruned to eliminate duplicates Z: 6 3.969 1.853 0.139 0.630 0.600 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 11 7.364 1.548 0.725 0.521 0.800 0.500 CA 1.067 11 residues pruned to eliminate duplicates Z: 10 7.807 1.739 0.519 0.679 0.889 0.667 CB 0.940 10 residues pruned to eliminate duplicates Z: 7 3.167 1.386 0.532 0.354 0.667 0.500 CB 1.069 Z: 17 6.920 1.849 0.205 0.428 0.875 0.438 CB 0.956 17 residues pruned to eliminate duplicates Z: 28 13.459 1.859 0.672 0.302 0.852 0.593 CB 1.219 21 residues pruned to eliminate duplicates Z: 28 21.300 1.889 0.800 0.503 0.889 0.519 CA 1.352 28 residues pruned to eliminate duplicates Z: 29 20.128 1.891 0.678 0.470 0.929 0.536 CB 1.330 27 residues pruned to eliminate duplicates Z: 12 6.505 1.652 0.276 0.497 0.818 0.636 CB 1.141 12 residues pruned to eliminate duplicates Z: 12 3.614 1.689 0.344 0.294 0.545 0.364 CB 1.109 12 residues pruned to eliminate duplicates Z: 12 13.704 1.906 0.666 0.457 1.000 0.636 CA 1.360 12 residues pruned to eliminate duplicates Z: 11 16.225 1.818 1.171 0.617 0.900 0.800 CB 1.294 11 residues pruned to eliminate duplicates Z: 11 8.146 1.687 0.450 0.527 0.900 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 11 11.734 1.880 1.082 0.606 0.800 0.700 CB 1.071 11 residues pruned to eliminate duplicates Z: 7 4.693 1.669 0.585 0.530 0.833 0.667 CB 0.844 7 residues pruned to eliminate duplicates Z: 19 13.764 1.981 0.544 0.439 0.944 0.722 CB 1.196 19 residues pruned to eliminate duplicates Z: 11 10.562 1.849 0.820 0.613 0.800 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 10 11.014 1.713 0.785 0.666 1.000 0.667 CB 1.030 10 residues pruned to eliminate duplicates Z: 6 5.992 1.895 1.029 0.538 0.800 0.600 CB 0.840 6 residues pruned to eliminate duplicates Z: 14 9.362 1.827 0.331 0.506 1.000 0.769 CB 1.061 14 residues pruned to eliminate duplicates Z: 12 10.885 1.821 0.927 0.632 0.818 0.727 CB 1.010 12 residues pruned to eliminate duplicates Z: 21 10.987 2.002 0.582 0.400 0.800 0.700 CB 1.078 21 residues pruned to eliminate duplicates Z: 19 9.561 1.727 0.697 0.353 0.889 0.556 CB 1.014 19 residues pruned to eliminate duplicates Z: 13 13.829 1.825 0.736 0.537 0.917 0.583 CA 1.325 13 residues pruned to eliminate duplicates Z: 15 11.354 1.876 0.479 0.443 0.857 0.571 CB 1.354 15 residues pruned to eliminate duplicates Z: 18 14.284 1.945 0.458 0.496 1.000 0.706 CB 1.227 18 residues pruned to eliminate duplicates Z: 7 2.804 1.837 0.265 0.232 0.667 0.333 CA 1.009 7 residues pruned to eliminate duplicates Z: 11 15.025 1.808 0.816 0.674 1.000 0.700 CB 1.232 11 residues pruned to eliminate duplicates Z: 10 16.076 1.911 0.727 0.705 1.000 0.778 CA 1.347 10 residues pruned to eliminate duplicates Z: 13 7.015 1.801 0.299 0.506 0.833 0.667 CB 1.033 13 residues pruned to eliminate duplicates Z: 7 4.439 1.644 0.363 0.387 0.833 0.667 CB 1.094 7 residues pruned to eliminate duplicates Z: 12 10.219 1.951 0.435 0.431 1.000 0.636 CB 1.181 12 residues pruned to eliminate duplicates Z: 19 10.320 1.933 0.703 0.438 0.944 0.611 CB 0.834 24 residues pruned to eliminate duplicates Z: 16 11.100 1.770 0.715 0.436 0.867 0.400 CB 1.164 12 residues pruned to eliminate duplicates Z: 12 8.369 1.822 0.649 0.540 0.909 0.727 CB 0.889 12 residues pruned to eliminate duplicates Z: 8 7.081 1.722 0.308 0.610 0.857 0.857 CB 1.249 8 residues pruned to eliminate duplicates Z: 14 9.893 1.773 0.793 0.447 1.000 0.538 CB 0.912 5 residues pruned to eliminate duplicates Z: 15 12.295 1.861 0.526 0.428 0.857 0.714 CB 1.454 14 residues pruned to eliminate duplicates Z: 11 10.044 1.889 0.642 0.384 0.900 0.500 CA 1.287 11 residues pruned to eliminate duplicates Z: 19 18.733 1.952 0.519 0.525 1.000 0.667 CB 1.452 19 residues pruned to eliminate duplicates Z: 12 6.816 1.618 0.321 0.383 0.909 0.636 CA 1.198 12 residues pruned to eliminate duplicates Z: 10 7.921 1.927 0.381 0.405 0.778 0.556 CB 1.410 10 residues pruned to eliminate duplicates Z: 16 12.049 1.945 0.630 0.405 0.933 0.600 CB 1.161 16 residues pruned to eliminate duplicates Z: 6 6.709 1.843 0.200 0.731 0.800 0.800 C 1.377 6 residues pruned to eliminate duplicates Z: 10 8.843 1.822 0.333 0.564 0.889 0.667 CA 1.282 10 residues pruned to eliminate duplicates Z: 7 8.193 1.770 0.711 0.707 0.833 0.833 CA 1.099 7 residues pruned to eliminate duplicates Z: 8 3.953 1.630 0.522 0.286 0.571 0.286 CB 1.341 8 residues pruned to eliminate duplicates Z: 20 21.185 2.054 0.970 0.500 0.947 0.737 CB 1.268 20 residues pruned to eliminate duplicates Z: 6 2.182 1.566 -0.022 0.410 0.800 0.400 CB 0.876 6 residues pruned to eliminate duplicates Z: 17 10.561 1.939 0.663 0.510 1.000 0.750 CB 0.810 17 residues pruned to eliminate duplicates Z: 10 17.139 2.029 0.610 0.756 1.000 1.000 CA 1.392 10 residues pruned to eliminate duplicates Z: 10 7.026 1.604 0.712 0.404 0.889 0.556 CB 1.061 Z: 9 7.219 1.909 0.717 0.494 0.750 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 6 4.806 1.809 0.377 0.659 0.800 0.800 N 0.931 Z: 14 10.663 1.879 0.580 0.444 0.923 0.692 CB 1.142 14 residues pruned to eliminate duplicates Z: 20 20.426 2.080 0.827 0.546 0.947 0.789 CB 1.244 20 residues pruned to eliminate duplicates Z: 13 7.951 2.009 0.577 0.433 0.583 0.500 CB 1.332 13 residues pruned to eliminate duplicates Z: 18 8.840 1.751 0.611 0.395 0.882 0.529 CB 0.962 18 residues pruned to eliminate duplicates Z: 21 7.792 1.819 0.551 0.251 0.750 0.450 CB 1.097 18 residues pruned to eliminate duplicates Z: 7 9.978 1.885 0.950 0.681 0.833 0.833 CB 1.126 7 residues pruned to eliminate duplicates Z: 8 7.805 2.000 0.789 0.456 1.000 0.714 CB 0.863 8 residues pruned to eliminate duplicates Z: 17 10.857 1.896 0.674 0.447 0.875 0.375 CB 1.032 17 residues pruned to eliminate duplicates Z: 7 4.041 1.769 0.894 0.304 0.667 0.500 CB 0.918 7 residues pruned to eliminate duplicates Z: 20 22.615 2.075 0.841 0.588 0.947 0.895 CB 1.318 20 residues pruned to eliminate duplicates 6 1.879 1.549 0.461 0.575 1.000 0.800 CB 0.346 ? Z: 16 8.849 1.835 0.905 0.538 0.800 0.800 CB 0.787 16 residues pruned to eliminate duplicates Z: 17 9.446 1.827 0.555 0.559 0.750 0.500 CB 1.046 17 residues pruned to eliminate duplicates Z: 20 15.087 1.914 0.667 0.442 0.947 0.684 CB 1.215 20 residues pruned to eliminate duplicates Z: 20 11.136 1.772 0.482 0.436 0.842 0.632 CB 1.234 7 residues pruned to eliminate duplicates Z: 6 5.099 1.779 0.387 0.602 1.000 0.600 CA 0.839 6 residues pruned to eliminate duplicates Z: 11 10.015 1.838 0.630 0.417 0.900 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 19 6.453 1.722 0.601 0.303 0.778 0.444 CB 0.883 19 residues pruned to eliminate duplicates Z: 13 6.867 1.604 0.561 0.408 0.833 0.583 CB 1.046 13 residues pruned to eliminate duplicates Z: 21 17.381 1.992 0.728 0.513 0.900 0.750 CB 1.239 21 residues pruned to eliminate duplicates Z: 23 14.623 1.782 0.680 0.486 0.909 0.455 CB 1.163 22 residues pruned to eliminate duplicates Z: 7 2.858 1.275 0.287 0.477 0.833 0.667 CB 0.873 Z: 21 12.449 2.069 0.592 0.451 0.900 0.800 CB 0.987 21 residues pruned to eliminate duplicates Z: 27 18.739 1.930 0.564 0.443 0.885 0.654 CA 1.459 27 residues pruned to eliminate duplicates Z: 10 8.558 1.602 0.667 0.505 0.889 0.778 CB 1.196 10 residues pruned to eliminate duplicates Z: 7 2.160 1.333 0.439 0.355 0.667 0.667 CB 0.806 Z: 27 16.611 1.832 0.658 0.467 0.846 0.462 CB 1.311 27 residues pruned to eliminate duplicates Z: 19 7.685 1.994 0.060 0.360 0.833 0.389 CB 1.197 19 residues pruned to eliminate duplicates Z: 12 8.185 1.794 0.228 0.442 1.000 0.727 CA 1.189 12 residues pruned to eliminate duplicates Z: 11 6.686 1.767 0.555 0.327 0.800 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 8 7.211 1.682 0.348 0.568 0.857 0.857 CA 1.312 8 residues pruned to eliminate duplicates Z: 13 9.143 1.872 0.479 0.478 0.917 0.583 CB 1.063 13 residues pruned to eliminate duplicates Z: 21 15.855 1.768 0.803 0.481 0.900 0.650 CB 1.260 21 residues pruned to eliminate duplicates Z: 11 16.969 1.895 1.018 0.596 1.000 0.700 CB 1.280 11 residues pruned to eliminate duplicates Z: 6 9.807 2.028 1.156 0.619 0.800 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 16 10.386 1.874 0.687 0.389 0.800 0.467 CB 1.193 16 residues pruned to eliminate duplicates Z: 11 3.347 1.482 0.111 0.327 0.700 0.300 CA 1.110 Z: 7 2.450 1.386 0.306 0.293 0.667 0.333 CB 1.045 Z: 19 9.975 1.836 0.530 0.342 0.722 0.500 CA 1.376 24 residues pruned to eliminate duplicates Z: 34 13.594 1.825 0.706 0.382 0.788 0.576 CB 1.094 41 residues pruned to eliminate duplicates Z: 27 20.773 1.898 0.786 0.479 0.923 0.538 CB 1.330 27 residues pruned to eliminate duplicates Z: 12 8.115 1.805 0.568 0.296 0.818 0.455 CA 1.327 12 residues pruned to eliminate duplicates 6 0.847 1.551 0.974 0.531 0.800 0.800 CB 0.150 ? Z: 21 10.740 1.878 0.542 0.293 0.800 0.450 CB 1.308 17 residues pruned to eliminate duplicates Z: 11 4.998 1.660 0.821 0.401 0.700 0.700 CB 0.829 16 residues pruned to eliminate duplicates Z: 8 6.065 1.889 0.939 0.505 0.714 0.571 CB 0.872 8 residues pruned to eliminate duplicates Z: 18 11.074 1.905 0.574 0.478 0.941 0.765 CB 0.973 18 residues pruned to eliminate duplicates Z: 8 13.729 1.975 0.933 0.586 0.857 0.429 CB 1.460 8 residues pruned to eliminate duplicates Z: 19 10.558 1.881 0.473 0.520 0.833 0.611 CB 1.057 19 residues pruned to eliminate duplicates Z: 11 7.915 1.793 0.618 0.373 0.900 0.500 CB 1.098 Z: 6 3.220 1.642 0.104 0.294 0.800 0.600 CB 1.251 6 residues pruned to eliminate duplicates Z: 10 7.127 1.758 0.603 0.461 0.889 0.778 CB 0.986 8 residues pruned to eliminate duplicates Z: 17 11.884 1.882 0.568 0.297 0.875 0.688 CB 1.443 16 residues pruned to eliminate duplicates Z: 11 10.122 2.008 0.441 0.538 0.900 0.800 CB 1.184 11 residues pruned to eliminate duplicates Z: 6 2.329 1.399 0.550 0.284 0.800 0.400 CB 0.766 Z: 12 6.957 1.902 0.515 0.380 0.818 0.636 CB 1.010 12 residues pruned to eliminate duplicates Z: 10 4.247 1.857 0.001 0.452 0.778 0.333 CA 1.029 10 residues pruned to eliminate duplicates Z: 19 9.459 1.921 0.623 0.515 0.944 0.833 CB 0.746 19 residues pruned to eliminate duplicates Z: 10 11.710 2.029 0.848 0.376 0.889 0.778 CB 1.338 24 residues pruned to eliminate duplicates Z: 23 10.512 1.861 0.500 0.369 0.864 0.500 CB 1.070 23 residues pruned to eliminate duplicates Z: 9 4.080 1.751 0.014 0.285 1.000 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 11 7.907 1.663 0.461 0.479 1.000 0.400 CB 1.052 10 residues pruned to eliminate duplicates Z: 20 18.823 1.897 0.891 0.563 0.947 0.737 CB 1.196 22 residues pruned to eliminate duplicates Z: 11 16.033 1.848 1.044 0.732 0.900 0.900 CB 1.210 11 residues pruned to eliminate duplicates Z: 10 2.901 1.929 0.354 0.104 0.667 0.444 CB 0.919 Z: 15 11.740 1.937 0.805 0.613 0.857 0.786 CB 0.940 15 residues pruned to eliminate duplicates Z: 9 9.192 1.928 0.590 0.586 0.875 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 20 12.577 1.857 0.829 0.478 0.947 0.632 CB 0.917 20 residues pruned to eliminate duplicates Z: 13 9.059 1.785 0.554 0.430 0.917 0.667 CB 1.106 13 residues pruned to eliminate duplicates Z: 13 9.311 1.806 0.481 0.353 0.917 0.500 CB 1.285 14 residues pruned to eliminate duplicates 7 1.658 1.703 0.030 0.601 1.000 0.500 CB 0.350 ? Z: 11 13.651 1.818 0.865 0.695 0.900 0.900 CB 1.184 11 residues pruned to eliminate duplicates Z: 16 11.258 1.960 0.376 0.449 0.933 0.600 CB 1.217 16 residues pruned to eliminate duplicates Z: 19 17.254 1.930 0.598 0.539 0.944 0.722 CB 1.345 19 residues pruned to eliminate duplicates Z: 7 7.348 1.905 0.464 0.427 0.833 0.500 CA 1.392 7 residues pruned to eliminate duplicates Z: 8 4.082 1.504 0.349 0.566 0.857 0.857 CB 0.832 8 residues pruned to eliminate duplicates Z: 11 7.964 1.741 0.304 0.451 0.900 0.600 C 1.297 11 residues pruned to eliminate duplicates Z: 8 2.315 1.693 0.383 0.156 0.571 0.429 CA 0.997 8 residues pruned to eliminate duplicates Z: 8 3.318 1.711 0.316 0.203 0.571 0.429 CA 1.387 8 residues pruned to eliminate duplicates Z: 6 3.662 1.713 1.197 0.653 0.800 0.800 CB 0.472 6 residues pruned to eliminate duplicates Z: 18 10.158 1.808 0.476 0.548 0.941 0.471 CB 0.936 17 residues pruned to eliminate duplicates Z: 7 3.732 1.535 0.555 0.630 0.833 0.833 CB 0.678 7 residues pruned to eliminate duplicates Z: 6 3.285 1.197 0.136 0.620 1.000 0.400 CB 0.965 Z: 31 15.124 2.030 0.392 0.413 0.900 0.700 CB 1.189 32 residues pruned to eliminate duplicates Z: 13 10.820 1.847 1.021 0.495 0.750 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 19 19.056 2.012 0.760 0.525 0.944 0.778 CB 1.309 19 residues pruned to eliminate duplicates Z: 19 20.431 1.901 1.005 0.566 0.889 0.722 CB 1.333 19 residues pruned to eliminate duplicates Z: 6 2.176 1.605 0.708 0.314 0.600 0.400 CB 0.727 6 residues pruned to eliminate duplicates Z: 13 8.835 1.834 0.576 0.468 0.750 0.417 CB 1.215 13 residues pruned to eliminate duplicates Z: 9 5.213 1.512 0.767 0.398 0.750 0.625 C 1.025 9 residues pruned to eliminate duplicates Z: 26 12.699 1.869 0.519 0.516 0.880 0.560 CB 1.001 26 residues pruned to eliminate duplicates Z: 18 10.084 1.744 0.675 0.373 0.824 0.588 CB 1.164 18 residues pruned to eliminate duplicates Z: 9 11.204 1.841 0.716 0.594 0.875 0.750 CB 1.311 9 residues pruned to eliminate duplicates Z: 21 17.497 1.820 0.755 0.551 1.000 0.750 CB 1.165 21 residues pruned to eliminate duplicates Z: 11 11.974 1.863 0.444 0.577 0.900 0.700 CA 1.452 11 residues pruned to eliminate duplicates Z: 10 6.549 1.754 0.593 0.468 0.778 0.667 CB 1.038 10 residues pruned to eliminate duplicates Z: 9 12.957 1.840 0.522 0.728 1.000 1.000 CA 1.332 9 residues pruned to eliminate duplicates Z: 13 10.535 1.828 0.665 0.596 0.917 0.667 CB 0.994 13 residues pruned to eliminate duplicates Z: 15 4.179 1.752 0.329 0.222 0.929 0.500 CB 0.716 15 residues pruned to eliminate duplicates Z: 9 4.171 1.638 0.517 0.246 0.750 0.625 CA 1.060 9 residues pruned to eliminate duplicates Z: 22 10.205 1.771 0.845 0.443 0.667 0.476 CB 1.084 39 residues pruned to eliminate duplicates Z: 10 5.918 1.810 0.559 0.347 0.889 0.556 CB 0.928 10 residues pruned to eliminate duplicates Z: 15 8.929 1.635 0.467 0.453 1.000 0.714 CB 1.044 15 residues pruned to eliminate duplicates Z: 9 15.987 1.955 0.489 0.803 1.000 0.875 CB 1.490 9 residues pruned to eliminate duplicates Z: 6 4.312 1.680 0.298 0.608 0.800 0.600 CA 0.997 6 residues pruned to eliminate duplicates Z: 12 5.803 1.689 0.495 0.330 0.727 0.545 CB 1.148 Z: 6 3.269 1.462 0.417 0.563 0.800 0.600 CB 0.830 Z: 26 14.051 1.815 0.658 0.344 0.840 0.520 CA 1.318 26 residues pruned to eliminate duplicates Z: 9 9.253 1.798 0.223 0.794 1.000 0.875 CB 1.149 9 residues pruned to eliminate duplicates Z: 30 14.951 1.894 0.512 0.485 0.966 0.483 CB 1.020 30 residues pruned to eliminate duplicates Z: 14 13.267 1.733 0.546 0.605 1.000 0.846 CB 1.243 14 residues pruned to eliminate duplicates Z: 22 7.384 1.727 0.483 0.214 0.762 0.571 CB 1.155 22 residues pruned to eliminate duplicates Z: 9 17.762 2.029 0.753 0.796 1.000 0.875 CA 1.362 10 residues pruned to eliminate duplicates Z: 8 3.033 1.521 0.518 0.212 0.714 0.571 CA 0.976 Z: 13 12.697 1.946 0.562 0.438 1.000 0.750 CB 1.286 13 residues pruned to eliminate duplicates Z: 10 2.815 1.437 0.314 0.253 0.778 0.333 CB 0.849 10 residues pruned to eliminate duplicates Z: 6 3.804 1.512 0.511 0.422 0.800 0.600 N 1.010 Z: 7 3.438 1.601 0.394 0.407 0.667 0.667 CB 1.041 Z: 7 2.599 1.635 0.537 0.247 0.667 0.500 CB 0.847 Z: 12 15.559 2.001 0.825 0.548 0.909 0.545 CB 1.349 12 residues pruned to eliminate duplicates Z: 16 11.138 1.846 0.796 0.566 0.933 0.600 CB 0.872 12 residues pruned to eliminate duplicates Z: 19 10.010 1.683 0.810 0.382 0.833 0.611 CA 1.054 19 residues pruned to eliminate duplicates Z: 9 3.503 1.536 0.200 0.500 0.875 0.375 CB 0.768 Z: 9 11.229 2.092 0.503 0.402 1.000 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 7 3.234 1.650 0.537 0.472 0.833 0.333 CB 0.642 Z: 8 2.620 1.353 0.368 0.500 0.857 0.714 CB 0.624 8 residues pruned to eliminate duplicates Z: 9 2.603 1.350 0.227 0.393 0.750 0.375 CB 0.830 9 residues pruned to eliminate duplicates Z: 19 5.938 1.646 0.281 0.316 0.833 0.500 CB 0.976 19 residues pruned to eliminate duplicates 6 1.666 1.408 0.060 0.462 0.600 0.400 CB 0.865 ? Z: 7 4.456 1.527 0.718 0.351 0.833 0.500 CB 0.978 Z: 9 4.844 1.517 0.361 0.482 0.875 0.625 CA 0.966 8 residues pruned to eliminate duplicates Z: 10 5.931 1.575 0.216 0.647 0.778 0.667 CB 1.157 Z: 7 5.494 1.474 0.958 0.445 0.833 0.667 CB 0.987 7 residues pruned to eliminate duplicates Z: 7 7.760 1.665 0.438 0.607 1.000 0.833 CB 1.196 7 residues pruned to eliminate duplicates Z: 11 12.569 2.000 0.514 0.446 1.000 0.700 CB 1.387 11 residues pruned to eliminate duplicates Z: 19 17.322 1.971 0.627 0.496 0.944 0.611 CB 1.354 19 residues pruned to eliminate duplicates Z: 8 20.696 2.106 1.306 0.701 1.000 0.714 CB 1.341 8 residues pruned to eliminate duplicates 6 1.727 1.293 0.056 0.520 0.800 0.600 CB 0.694 ? Z: 14 16.064 1.748 0.865 0.620 1.000 0.615 CB 1.219 14 residues pruned to eliminate duplicates Z: 15 7.810 1.918 0.579 0.331 0.714 0.643 CB 1.161 15 residues pruned to eliminate duplicates Z: 10 4.330 1.442 0.411 0.403 0.778 0.333 CA 1.010 21 residues pruned to eliminate duplicates Z: 7 5.007 1.518 0.146 0.774 0.833 0.833 CA 1.108 7 residues pruned to eliminate duplicates 6 0.852 1.267 -0.134 0.506 0.600 0.400 CB 0.575 ? Z: 10 5.073 1.536 0.379 0.438 0.889 0.778 CB 0.958 7 residues pruned to eliminate duplicates 6 0.648 1.451 -0.293 0.560 0.800 0.600 CB 0.333 ? Z: 8 5.841 1.848 0.348 0.592 0.857 0.571 CA 0.947 8 residues pruned to eliminate duplicates Z: 10 10.216 1.956 0.595 0.448 1.000 0.667 CA 1.152 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 18.352 2.081 0.518 0.480 1.000 0.765 CB 1.438 18 residues pruned to eliminate duplicates Z: 24 15.729 1.849 0.585 0.472 0.913 0.652 CB 1.261 21 residues pruned to eliminate duplicates Z: 6 7.848 1.724 0.606 0.588 1.000 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 19 17.456 2.047 0.571 0.505 0.944 0.722 CB 1.348 19 residues pruned to eliminate duplicates Z: 19 14.961 1.990 0.586 0.499 0.833 0.667 CB 1.342 19 residues pruned to eliminate duplicates Z: 26 15.238 1.852 0.491 0.415 0.880 0.640 CA 1.372 26 residues pruned to eliminate duplicates Z: 19 14.585 1.951 0.523 0.489 0.944 0.667 CB 1.239 22 residues pruned to eliminate duplicates Z: 6 3.710 1.607 0.147 0.376 1.000 0.400 CA 1.028 6 residues pruned to eliminate duplicates Z: 21 16.501 1.951 0.641 0.540 0.850 0.650 CB 1.303 21 residues pruned to eliminate duplicates Z: 20 18.402 2.021 0.591 0.533 0.947 0.737 CB 1.341 20 residues pruned to eliminate duplicates Z: 6 5.598 1.682 0.828 0.271 0.800 0.600 N 1.321 6 residues pruned to eliminate duplicates Z: 20 18.857 1.985 0.770 0.581 0.895 0.632 CB 1.272 20 residues pruned to eliminate duplicates Z: 19 19.455 2.006 0.829 0.515 0.889 0.778 CB 1.385 19 residues pruned to eliminate duplicates Z: 19 19.573 2.062 0.702 0.539 0.944 0.833 CB 1.340 19 residues pruned to eliminate duplicates Z: 16 14.065 1.892 0.760 0.510 0.867 0.733 CB 1.246 16 residues pruned to eliminate duplicates Z: 18 20.306 2.073 0.824 0.589 1.000 0.882 CB 1.196 18 residues pruned to eliminate duplicates Z: 19 20.475 2.014 0.768 0.506 0.944 0.833 CA 1.426 19 residues pruned to eliminate duplicates Z: 7 2.321 1.557 0.489 0.289 0.667 0.500 CA 0.777 7 residues pruned to eliminate duplicates Z: 15 13.621 1.916 0.607 0.432 0.857 0.571 CA 1.480 17 residues pruned to eliminate duplicates Z: 9 4.481 1.352 0.208 0.544 1.000 0.500 CB 0.929 6 residues pruned to eliminate duplicates Z: 6 3.868 1.531 0.898 0.425 1.000 0.600 CB 0.644 6 residues pruned to eliminate duplicates Z: 16 11.399 1.880 0.800 0.370 0.800 0.600 CB 1.249 16 residues pruned to eliminate duplicates Z: 27 16.686 1.954 0.480 0.386 0.923 0.577 CB 1.383 37 residues pruned to eliminate duplicates Z: 26 14.381 1.939 0.551 0.351 0.920 0.640 CB 1.222 26 residues pruned to eliminate duplicates Z: 16 10.855 1.848 0.465 0.351 0.867 0.467 CB 1.404 16 residues pruned to eliminate duplicates Z: 18 6.509 1.891 0.326 0.247 0.647 0.412 CA 1.303 18 residues pruned to eliminate duplicates Z: 25 15.043 1.928 0.465 0.356 0.958 0.583 CB 1.326 25 residues pruned to eliminate duplicates Z: 25 13.885 1.855 0.605 0.390 1.000 0.625 CB 1.069 25 residues pruned to eliminate duplicates Z: 18 14.384 1.900 0.680 0.441 0.941 0.647 CB 1.235 18 residues pruned to eliminate duplicates Z: 33 17.547 1.787 0.677 0.438 0.969 0.656 CB 1.139 33 residues pruned to eliminate duplicates Z: 8 9.302 1.783 0.634 0.514 0.857 0.714 CB 1.389 8 residues pruned to eliminate duplicates Z: 28 14.744 1.821 0.581 0.370 0.926 0.593 CB 1.223 28 residues pruned to eliminate duplicates Z: 9 8.435 1.701 0.592 0.495 1.000 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 9 6.931 1.820 0.339 0.517 0.875 0.625 CA 1.130 9 residues pruned to eliminate duplicates Z: 13 7.581 1.701 0.634 0.425 0.833 0.583 CB 1.021 13 residues pruned to eliminate duplicates Z: 11 7.872 1.750 0.807 0.398 0.800 0.600 CA 1.096 11 residues pruned to eliminate duplicates Z: 35 17.026 1.861 0.460 0.401 0.882 0.588 CB 1.352 35 residues pruned to eliminate duplicates Z: 17 6.747 1.547 0.568 0.269 0.875 0.500 CB 1.034 10 residues pruned to eliminate duplicates Z: 6 3.099 1.298 0.390 0.456 1.000 0.600 CA 0.804 6 residues pruned to eliminate duplicates Z: 27 22.687 1.941 0.749 0.498 0.962 0.654 CB 1.366 27 residues pruned to eliminate duplicates Z: 30 18.656 1.842 0.707 0.442 0.897 0.517 CB 1.304 30 residues pruned to eliminate duplicates Z: 26 20.846 1.951 0.625 0.522 0.920 0.680 CA 1.397 26 residues pruned to eliminate duplicates Z: 30 18.085 1.908 0.615 0.415 0.897 0.655 CB 1.329 30 residues pruned to eliminate duplicates Z: 27 17.247 1.930 0.555 0.423 0.885 0.654 CB 1.380 27 residues pruned to eliminate duplicates Z: 14 9.873 1.960 0.357 0.345 0.846 0.615 CA 1.440 14 residues pruned to eliminate duplicates Z: 15 8.862 1.836 0.441 0.387 0.714 0.500 CA 1.413 15 residues pruned to eliminate duplicates Z: 10 10.280 2.137 0.305 0.579 0.889 0.556 CA 1.281 10 residues pruned to eliminate duplicates Z: 28 20.124 1.928 0.719 0.450 0.852 0.556 CB 1.444 28 residues pruned to eliminate duplicates Z: 12 15.588 2.155 0.368 0.554 1.000 0.636 CB 1.512 12 residues pruned to eliminate duplicates Z: 27 21.559 1.927 0.667 0.498 0.962 0.538 CA 1.371 27 residues pruned to eliminate duplicates Z: 10 13.623 2.155 0.551 0.517 1.000 0.556 CA 1.336 10 residues pruned to eliminate duplicates Z: 26 22.792 1.914 0.775 0.538 0.960 0.600 CA 1.346 26 residues pruned to eliminate duplicates Z: 15 8.587 1.945 0.201 0.428 0.857 0.571 CB 1.236 10 residues pruned to eliminate duplicates Z: 6 2.147 1.316 0.377 0.295 0.800 0.600 CB 0.833 5 residues pruned to eliminate duplicates Z: 6 2.804 1.499 0.604 0.358 0.800 0.400 CB 0.759 4 residues pruned to eliminate duplicates Z: 6 5.242 1.811 0.560 0.372 1.000 1.000 CB 0.951 6 residues pruned to eliminate duplicates Z: 16 13.137 2.000 0.741 0.537 1.000 0.600 CB 0.940 16 residues pruned to eliminate duplicates Z: 18 10.183 1.939 0.757 0.545 0.941 0.647 CB 0.737 18 residues pruned to eliminate duplicates Z: 18 9.633 1.912 0.903 0.554 1.000 0.706 CB 0.609 19 residues pruned to eliminate duplicates Z: 6 4.771 1.439 0.590 0.488 1.000 0.800 CA 0.944 6 residues pruned to eliminate duplicates Z: 10 10.025 1.954 0.296 0.482 1.000 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 6 3.948 1.434 0.549 0.555 1.000 0.800 CA 0.753 6 residues pruned to eliminate duplicates Z: 15 10.074 1.817 0.722 0.367 0.786 0.571 CA 1.263 15 residues pruned to eliminate duplicates Z: 6 2.727 1.666 0.894 0.100 0.600 0.000 N 1.074 6 residues pruned to eliminate duplicates Z: 8 6.261 1.994 0.667 0.440 0.714 0.571 CB 1.060 8 residues pruned to eliminate duplicates Z: 11 13.552 1.986 0.519 0.568 1.000 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 11 13.504 1.928 0.593 0.564 1.000 0.800 CB 1.306 11 residues pruned to eliminate duplicates Z: 10 7.383 1.657 0.310 0.541 0.889 0.556 CA 1.225 10 residues pruned to eliminate duplicates Z: 29 13.793 1.928 0.650 0.437 0.857 0.571 CB 1.020 29 residues pruned to eliminate duplicates Z: 16 11.336 1.746 0.532 0.429 0.933 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 14 10.804 1.904 0.540 0.489 0.846 0.692 CB 1.222 14 residues pruned to eliminate duplicates Z: 13 10.459 1.943 0.535 0.444 0.833 0.750 CB 1.286 13 residues pruned to eliminate duplicates Z: 14 11.882 1.900 0.571 0.449 0.923 0.692 CB 1.260 14 residues pruned to eliminate duplicates Z: 11 12.001 1.995 0.602 0.439 1.000 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 13 11.726 1.959 0.507 0.470 1.000 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 13 10.421 1.927 0.703 0.495 0.750 0.750 CB 1.227 13 residues pruned to eliminate duplicates Z: 13 9.514 1.912 0.508 0.448 0.833 0.500 CB 1.206 13 residues pruned to eliminate duplicates Z: 13 8.333 1.891 0.457 0.403 0.833 0.500 CB 1.160 13 residues pruned to eliminate duplicates Z: 15 10.668 2.008 0.600 0.491 0.857 0.643 CB 1.045 15 residues pruned to eliminate duplicates Z: 9 14.904 1.985 1.106 0.760 0.875 0.875 CA 1.143 9 residues pruned to eliminate duplicates Z: 36 21.229 1.959 0.740 0.473 0.914 0.657 CB 1.184 80 residues pruned to eliminate duplicates Z: 7 4.953 1.593 0.434 0.415 1.000 0.667 CA 0.968 7 residues pruned to eliminate duplicates Z: 17 9.526 1.906 0.486 0.421 0.875 0.625 CB 1.043 17 residues pruned to eliminate duplicates Z: 16 9.414 1.784 0.966 0.506 0.933 0.667 CB 0.738 16 residues pruned to eliminate duplicates Z: 12 6.985 1.886 0.544 0.389 0.818 0.636 CB 0.994 12 residues pruned to eliminate duplicates Z: 28 13.125 1.890 0.467 0.451 0.889 0.630 CB 1.078 28 residues pruned to eliminate duplicates Z: 13 9.506 1.945 0.514 0.360 0.833 0.500 CB 1.301 13 residues pruned to eliminate duplicates Z: 13 7.336 2.062 0.401 0.401 0.833 0.417 CB 0.976 13 residues pruned to eliminate duplicates Z: 18 9.930 1.753 0.409 0.496 0.824 0.647 CB 1.189 18 residues pruned to eliminate duplicates Z: 15 8.281 1.832 0.509 0.378 0.786 0.429 CB 1.160 15 residues pruned to eliminate duplicates Z: 12 8.695 1.906 0.516 0.390 0.818 0.636 CB 1.245 12 residues pruned to eliminate duplicates Z: 14 9.034 1.878 0.537 0.444 0.769 0.615 CB 1.196 14 residues pruned to eliminate duplicates Z: 12 12.762 1.873 0.749 0.470 1.000 0.545 CB 1.211 12 residues pruned to eliminate duplicates Z: 16 9.747 1.857 0.676 0.449 0.800 0.600 CB 1.065 16 residues pruned to eliminate duplicates Z: 13 10.006 1.876 0.521 0.414 0.917 0.750 CA 1.208 13 residues pruned to eliminate duplicates Z: 15 9.327 1.843 0.487 0.394 0.857 0.643 CA 1.188 15 residues pruned to eliminate duplicates Z: 16 9.116 1.862 0.338 0.388 0.800 0.600 CB 1.330 16 residues pruned to eliminate duplicates Z: 14 6.632 1.729 0.498 0.367 0.846 0.615 CB 0.967 14 residues pruned to eliminate duplicates Z: 13 10.918 1.922 0.405 0.426 0.917 0.500 CB 1.375 13 residues pruned to eliminate duplicates 7 1.797 1.525 0.317 0.227 0.833 0.167 CA 0.603 ? Z: 6 6.931 1.635 0.883 0.365 1.000 1.000 CA 1.164 6 residues pruned to eliminate duplicates Z: 14 10.863 1.878 0.564 0.441 0.923 0.615 CA 1.181 14 residues pruned to eliminate duplicates Z: 6 5.161 1.472 0.568 0.437 1.000 0.800 CA 1.068 6 residues pruned to eliminate duplicates Z: 12 9.775 1.870 0.509 0.417 0.909 0.455 CB 1.254 12 residues pruned to eliminate duplicates Z: 14 12.724 1.851 0.656 0.548 0.769 0.462 CB 1.429 14 residues pruned to eliminate duplicates Z: 7 4.405 1.382 1.045 0.293 0.833 0.500 CA 0.962 7 residues pruned to eliminate duplicates Z: 15 8.721 1.929 0.472 0.293 0.857 0.571 CB 1.208 15 residues pruned to eliminate duplicates Z: 16 13.377 2.030 0.673 0.292 0.933 0.600 CA 1.376 16 residues pruned to eliminate duplicates Z: 23 11.480 2.018 0.549 0.279 0.727 0.455 CA 1.382 23 residues pruned to eliminate duplicates Z: 13 16.133 2.133 0.743 0.362 0.917 0.583 CA 1.585 15 residues pruned to eliminate duplicates Z: 6 8.309 1.636 1.066 0.383 1.000 0.800 CB 1.245 6 residues pruned to eliminate duplicates Z: 7 11.817 2.194 0.978 0.510 0.833 0.833 CA 1.321 7 residues pruned to eliminate duplicates Z: 15 11.109 2.019 0.388 0.314 0.857 0.500 CA 1.518 15 residues pruned to eliminate duplicates Z: 11 7.350 1.622 0.765 0.314 0.800 0.600 CB 1.246 Z: 8 5.802 1.374 0.992 0.462 1.000 0.571 CA 0.833 8 residues pruned to eliminate duplicates Z: 12 20.308 1.921 1.077 0.670 1.000 0.636 CB 1.312 12 residues pruned to eliminate duplicates Z: 10 26.435 2.064 1.334 0.738 1.000 0.778 CA 1.478 10 residues pruned to eliminate duplicates Z: 10 16.365 2.040 1.118 0.596 0.778 0.667 CB 1.481 10 residues pruned to eliminate duplicates Z: 9 14.737 2.126 1.120 0.629 0.750 0.750 CA 1.365 9 residues pruned to eliminate duplicates Z: 11 15.508 1.953 0.972 0.608 1.000 0.600 CB 1.149 11 residues pruned to eliminate duplicates Z: 21 21.264 1.956 1.104 0.594 0.850 0.750 CB 1.243 21 residues pruned to eliminate duplicates Z: 21 27.711 1.960 1.271 0.622 0.950 0.750 CB 1.306 21 residues pruned to eliminate duplicates Z: 21 16.634 1.945 0.808 0.528 0.850 0.650 CB 1.210 21 residues pruned to eliminate duplicates Z: 22 16.278 1.865 0.743 0.580 0.952 0.762 CB 1.062 22 residues pruned to eliminate duplicates Z: 10 16.813 1.993 0.981 0.672 1.000 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 24 20.934 1.856 0.879 0.538 0.913 0.609 CB 1.321 24 residues pruned to eliminate duplicates Z: 10 20.441 2.006 1.164 0.625 1.000 0.778 CB 1.395 10 residues pruned to eliminate duplicates Z: 22 25.649 1.965 1.135 0.628 0.905 0.667 CB 1.307 22 residues pruned to eliminate duplicates Z: 12 13.237 1.854 1.118 0.593 0.909 0.636 CB 1.024 12 residues pruned to eliminate duplicates Z: 6 4.622 1.629 0.730 0.498 1.000 0.400 CB 0.736 6 residues pruned to eliminate duplicates Z: 23 17.575 2.056 0.724 0.472 0.864 0.727 CB 1.259 23 residues pruned to eliminate duplicates Z: 21 23.272 2.120 0.872 0.475 0.950 0.650 CB 1.416 21 residues pruned to eliminate duplicates Z: 20 28.595 2.165 1.075 0.536 0.947 0.632 CB 1.488 20 residues pruned to eliminate duplicates Z: 23 19.003 1.995 0.817 0.483 0.955 0.636 CB 1.191 23 residues pruned to eliminate duplicates Z: 20 21.469 2.087 0.679 0.467 1.000 0.684 CA 1.454 20 residues pruned to eliminate duplicates Z: 20 25.170 2.158 0.953 0.546 0.947 0.789 CB 1.383 20 residues pruned to eliminate duplicates Z: 20 22.497 2.134 0.739 0.513 0.947 0.632 CB 1.449 20 residues pruned to eliminate duplicates Z: 15 19.766 2.019 1.002 0.547 0.929 0.786 CB 1.344 15 residues pruned to eliminate duplicates Z: 25 22.362 2.024 0.878 0.496 0.917 0.667 CB 1.316 25 residues pruned to eliminate duplicates Z: 20 26.553 2.139 1.056 0.526 0.947 0.789 CB 1.426 20 residues pruned to eliminate duplicates Z: 15 24.302 1.993 1.132 0.585 0.929 0.714 CB 1.517 15 residues pruned to eliminate duplicates Z: 12 25.861 2.121 1.004 0.684 1.000 0.727 CB 1.549 12 residues pruned to eliminate duplicates Z: 22 20.337 1.995 0.880 0.516 0.952 0.667 CB 1.223 22 residues pruned to eliminate duplicates Z: 21 18.371 1.994 0.793 0.463 0.950 0.700 CB 1.256 21 residues pruned to eliminate duplicates Z: 15 19.432 1.921 0.950 0.615 0.857 0.643 CA 1.450 15 residues pruned to eliminate duplicates Z: 21 24.425 2.084 1.057 0.578 0.900 0.650 CB 1.313 21 residues pruned to eliminate duplicates Z: 8 5.969 1.680 0.339 0.468 1.000 0.429 CB 1.036 8 residues pruned to eliminate duplicates Z: 6 8.439 1.784 0.377 0.642 1.000 0.600 CA 1.345 6 residues pruned to eliminate duplicates Z: 9 5.705 1.450 0.997 0.446 0.875 0.625 CA 0.841 10 residues pruned to eliminate duplicates Z: 6 3.013 1.256 1.145 0.287 0.800 0.400 CA 0.794 6 residues pruned to eliminate duplicates Z: 9 10.446 1.588 1.087 0.522 1.000 0.750 CA 1.091 9 residues pruned to eliminate duplicates Z: 6 2.116 1.389 0.393 0.393 1.000 0.600 CA 0.548 6 residues pruned to eliminate duplicates Z: 7 11.727 1.966 0.719 0.634 1.000 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 17 7.430 1.933 0.202 0.359 0.812 0.625 CB 1.146 17 residues pruned to eliminate duplicates Z: 19 8.187 1.981 0.321 0.298 0.833 0.778 CB 1.109 19 residues pruned to eliminate duplicates Z: 9 5.319 1.743 0.349 0.235 1.000 0.875 CA 1.089 9 residues pruned to eliminate duplicates 6 1.123 1.588 0.227 0.160 0.600 0.400 CB 0.651 ? Z: 6 3.110 1.846 0.215 0.143 0.800 0.200 CA 1.206 6 residues pruned to eliminate duplicates Z: 11 11.030 2.253 0.667 0.323 0.800 0.500 CB 1.410 11 residues pruned to eliminate duplicates Z: 16 6.838 1.927 0.574 0.273 0.733 0.333 CB 1.027 16 residues pruned to eliminate duplicates Z: 22 10.984 2.079 0.520 0.314 0.810 0.714 CB 1.151 22 residues pruned to eliminate duplicates Z: 20 10.157 1.930 0.630 0.258 0.842 0.579 CB 1.160 20 residues pruned to eliminate duplicates Z: 10 5.713 2.083 0.069 0.362 0.889 0.778 CB 1.117 10 residues pruned to eliminate duplicates Z: 28 14.093 1.950 0.554 0.358 0.852 0.667 CB 1.224 28 residues pruned to eliminate duplicates 6 0.988 1.542 0.275 0.104 0.600 0.600 CA 0.620 ? Z: 6 3.229 1.548 0.652 0.420 0.600 0.400 CA 1.023 6 residues pruned to eliminate duplicates Z: 31 12.960 1.974 0.550 0.343 0.833 0.567 CB 1.101 39 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 10 B: 11 C: 41 D: 20 E: 21 F: 12 G: 62 H: 35 I: 8 J: 29 CC for partial structure against native data = 29.46 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.321, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.372, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.441, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.447, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.453, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.457, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.461, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.463, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.466, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.468, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2852 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 488 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 15.485 1.974 0.659 0.493 0.947 0.632 CB 1.154 B: 12 15.437 2.037 0.542 0.627 1.000 0.818 CB 1.315 12 residues pruned to eliminate duplicates C: 18 24.764 2.135 0.846 0.557 1.000 0.706 CB 1.442 D: 11 16.124 2.121 0.499 0.684 1.000 0.700 CB 1.355 11 residues pruned to eliminate duplicates E: 13 10.986 1.911 0.583 0.398 0.917 0.500 CA 1.274 F: 19 17.310 1.922 0.742 0.458 0.889 0.667 CB 1.432 G: 13 14.137 1.927 0.877 0.522 0.750 0.583 CB 1.472 13 residues pruned to eliminate duplicates H: 20 21.779 2.073 0.695 0.493 1.000 0.632 CB 1.432 19 residues pruned to eliminate duplicates I: 13 13.514 1.907 0.514 0.595 0.917 0.833 CB 1.346 13 residues pruned to eliminate duplicates J: 18 13.409 2.061 0.811 0.524 0.941 0.412 CB 0.904 K: 19 14.983 1.983 0.735 0.532 0.944 0.556 CB 1.053 18 residues pruned to eliminate duplicates L: 12 18.212 2.109 0.879 0.641 1.000 0.818 CB 1.215 13 residues pruned to eliminate duplicates M: 9 8.704 1.935 0.513 0.614 0.750 0.750 CA 1.259 9 residues pruned to eliminate duplicates N: 17 15.073 2.077 0.859 0.501 0.875 0.688 CB 1.114 17 residues pruned to eliminate duplicates O: 13 6.684 1.788 0.355 0.402 0.833 0.667 CB 1.060 P: 23 17.576 2.009 0.759 0.432 0.909 0.682 CB 1.251 23 residues pruned to eliminate duplicates Q: 11 9.530 1.951 0.507 0.330 1.000 0.500 CB 1.234 11 residues pruned to eliminate duplicates R: 29 13.059 1.939 0.477 0.378 0.786 0.607 CB 1.248 S: 15 12.809 1.923 0.592 0.403 0.929 0.571 CB 1.334 13 residues pruned to eliminate duplicates T: 13 10.215 1.979 0.491 0.370 0.833 0.583 CA 1.378 13 residues pruned to eliminate duplicates U: 12 14.235 2.045 0.635 0.483 0.818 0.545 CA 1.596 13 residues pruned to eliminate duplicates V: 23 10.046 2.048 0.472 0.354 0.773 0.591 CB 1.077 23 residues pruned to eliminate duplicates W: 13 14.021 2.050 0.509 0.592 0.917 0.667 CB 1.308 14 residues pruned to eliminate duplicates X: 21 19.022 1.915 0.811 0.586 0.950 0.700 CB 1.188 Y: 12 15.990 2.096 0.609 0.668 0.909 0.909 CB 1.346 12 residues pruned to eliminate duplicates Z: 20 13.847 1.949 0.526 0.516 0.895 0.632 CB 1.175 20 residues pruned to eliminate duplicates Z: 11 13.190 1.982 0.638 0.566 0.900 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 20 11.851 1.937 0.232 0.432 0.895 0.632 CB 1.366 20 residues pruned to eliminate duplicates Z: 17 24.117 2.005 1.192 0.598 0.875 0.750 CA 1.428 19 residues pruned to eliminate duplicates Z: 10 17.810 2.050 1.062 0.614 0.889 0.667 CA 1.419 7 residues pruned to eliminate duplicates Z: 21 16.495 1.958 0.919 0.468 0.800 0.650 CB 1.268 21 residues pruned to eliminate duplicates Z: 11 20.166 2.194 0.678 0.761 1.000 0.800 CB 1.374 11 residues pruned to eliminate duplicates Z: 13 9.674 1.877 0.515 0.555 0.917 0.750 CB 1.015 Z: 12 18.258 1.998 0.823 0.598 0.909 0.636 CB 1.514 15 residues pruned to eliminate duplicates Z: 28 20.336 1.908 0.684 0.466 0.926 0.519 CA 1.361 12 residues pruned to eliminate duplicates Z: 20 18.651 1.994 0.687 0.534 0.947 0.737 CB 1.299 20 residues pruned to eliminate duplicates Z: 22 18.563 2.054 0.800 0.448 0.952 0.714 CB 1.213 21 residues pruned to eliminate duplicates Z: 22 21.662 1.998 0.905 0.517 0.905 0.762 CB 1.350 22 residues pruned to eliminate duplicates Z: 10 9.787 1.928 0.571 0.417 0.778 0.444 CA 1.510 10 residues pruned to eliminate duplicates Z: 16 10.800 1.962 0.870 0.320 0.667 0.467 CB 1.390 12 residues pruned to eliminate duplicates Z: 19 17.356 2.043 0.793 0.525 1.000 0.667 CB 1.090 18 residues pruned to eliminate duplicates Z: 12 11.421 2.003 0.413 0.508 0.909 0.727 CB 1.327 11 residues pruned to eliminate duplicates Z: 7 3.606 1.779 0.793 0.249 0.833 0.667 CB 0.740 Z: 16 12.512 1.821 0.674 0.440 0.933 0.667 CA 1.209 Z: 12 14.694 2.036 0.545 0.550 0.909 0.636 CA 1.476 12 residues pruned to eliminate duplicates Z: 17 14.794 2.065 0.762 0.479 0.938 0.625 CB 1.107 17 residues pruned to eliminate duplicates Z: 10 8.344 1.873 0.627 0.360 0.778 0.444 CA 1.364 10 residues pruned to eliminate duplicates Z: 12 14.426 2.044 0.677 0.445 0.909 0.727 CA 1.477 12 residues pruned to eliminate duplicates Z: 18 7.442 1.684 0.162 0.449 0.882 0.529 CA 1.102 8 residues pruned to eliminate duplicates Z: 12 25.431 2.100 1.138 0.721 1.000 0.909 CB 1.399 12 residues pruned to eliminate duplicates Z: 15 8.514 1.806 0.390 0.432 0.786 0.643 CB 1.238 20 residues pruned to eliminate duplicates 10 1.843 1.322 0.354 0.260 0.556 0.333 CB 0.813 ? Z: 11 13.103 1.917 1.009 0.593 0.800 0.500 CB 1.230 11 residues pruned to eliminate duplicates Z: 29 20.133 1.887 0.724 0.487 0.964 0.607 CA 1.230 28 residues pruned to eliminate duplicates Z: 7 7.154 1.699 0.845 0.541 0.833 0.500 CB 1.074 7 residues pruned to eliminate duplicates Z: 10 6.815 1.892 0.403 0.394 0.778 0.556 CB 1.231 10 residues pruned to eliminate duplicates Z: 17 12.644 1.796 0.321 0.572 0.812 0.688 CB 1.529 12 residues pruned to eliminate duplicates Z: 12 5.082 1.831 0.322 0.524 0.818 0.727 CB 0.755 5 residues pruned to eliminate duplicates Z: 13 14.508 1.962 0.652 0.650 0.917 0.583 CA 1.226 13 residues pruned to eliminate duplicates Z: 9 7.744 2.003 0.530 0.453 0.750 0.625 CB 1.249 9 residues pruned to eliminate duplicates Z: 14 9.814 1.749 0.562 0.482 0.846 0.462 CB 1.199 Z: 19 16.853 1.963 0.844 0.573 0.944 0.611 CB 1.083 18 residues pruned to eliminate duplicates Z: 24 12.449 1.947 0.817 0.463 0.913 0.696 CB 0.835 24 residues pruned to eliminate duplicates Z: 10 18.457 2.018 1.151 0.649 0.889 0.778 CB 1.388 11 residues pruned to eliminate duplicates Z: 16 8.228 1.719 0.651 0.334 0.800 0.600 CB 1.122 16 residues pruned to eliminate duplicates Z: 16 8.346 1.953 0.263 0.408 0.800 0.600 CB 1.203 Z: 10 11.485 2.089 0.371 0.642 0.889 0.778 CA 1.317 10 residues pruned to eliminate duplicates Z: 16 13.469 1.821 0.794 0.506 0.867 0.533 CB 1.221 10 residues pruned to eliminate duplicates Z: 12 15.621 2.084 0.738 0.704 0.909 0.909 CB 1.188 11 residues pruned to eliminate duplicates Z: 11 14.051 1.902 0.880 0.626 0.800 0.800 CB 1.379 11 residues pruned to eliminate duplicates Z: 29 15.407 2.007 0.564 0.468 0.857 0.679 CB 1.117 43 residues pruned to eliminate duplicates Z: 20 10.047 1.684 0.589 0.427 0.842 0.368 CA 1.104 20 residues pruned to eliminate duplicates Z: 8 9.394 1.926 0.145 0.543 1.000 0.571 C 1.545 8 residues pruned to eliminate duplicates Z: 16 8.166 2.041 0.662 0.287 0.733 0.400 CB 1.077 16 residues pruned to eliminate duplicates Z: 27 15.349 1.950 0.772 0.439 0.846 0.654 CB 1.096 27 residues pruned to eliminate duplicates Z: 20 10.368 1.830 0.414 0.364 0.789 0.421 CB 1.347 Z: 15 14.493 1.886 0.664 0.532 0.929 0.643 CB 1.288 15 residues pruned to eliminate duplicates Z: 11 10.865 1.900 0.354 0.497 0.900 0.700 CB 1.489 11 residues pruned to eliminate duplicates Z: 12 13.100 1.845 0.713 0.606 0.909 0.636 CA 1.243 12 residues pruned to eliminate duplicates Z: 6 9.911 1.856 0.759 0.799 1.000 0.800 CB 1.045 6 residues pruned to eliminate duplicates Z: 10 7.429 1.906 0.725 0.623 0.778 0.667 CB 0.862 10 residues pruned to eliminate duplicates Z: 12 16.645 2.002 0.716 0.574 1.000 0.909 CB 1.360 12 residues pruned to eliminate duplicates Z: 22 11.051 1.864 0.514 0.481 0.762 0.476 CA 1.144 17 residues pruned to eliminate duplicates Z: 8 6.066 1.539 0.602 0.554 0.857 0.571 CB 1.029 8 residues pruned to eliminate duplicates Z: 10 4.710 1.637 0.584 0.494 0.778 0.556 CA 0.783 10 residues pruned to eliminate duplicates Z: 11 12.450 1.943 0.850 0.452 0.800 0.500 CB 1.438 11 residues pruned to eliminate duplicates Z: 22 16.238 1.905 0.727 0.552 0.857 0.667 CB 1.194 22 residues pruned to eliminate duplicates Z: 24 16.308 1.899 0.655 0.527 0.913 0.652 CB 1.154 24 residues pruned to eliminate duplicates Z: 7 7.971 1.837 0.690 0.512 0.833 0.667 CA 1.242 7 residues pruned to eliminate duplicates Z: 11 5.694 1.517 0.570 0.439 0.900 0.600 CA 0.894 11 residues pruned to eliminate duplicates Z: 15 12.656 1.969 0.717 0.399 0.857 0.571 CB 1.299 15 residues pruned to eliminate duplicates Z: 9 9.170 1.777 0.540 0.484 0.875 0.625 CA 1.377 9 residues pruned to eliminate duplicates Z: 12 5.232 1.528 0.122 0.324 0.818 0.545 CB 1.365 Z: 12 8.457 1.890 0.356 0.461 0.818 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 13 8.411 1.860 0.514 0.494 0.833 0.583 CB 1.041 11 residues pruned to eliminate duplicates Z: 28 18.013 1.916 0.562 0.477 0.963 0.630 CA 1.231 28 residues pruned to eliminate duplicates Z: 15 11.059 1.775 0.593 0.522 0.857 0.571 CB 1.193 13 residues pruned to eliminate duplicates Z: 7 2.307 1.602 -0.145 0.418 0.833 0.833 CA 0.899 7 residues pruned to eliminate duplicates Z: 17 9.966 1.841 0.447 0.287 0.938 0.562 CB 1.267 17 residues pruned to eliminate duplicates Z: 6 3.405 1.531 0.302 0.359 0.800 0.400 C 1.111 6 residues pruned to eliminate duplicates Z: 8 3.026 1.670 0.288 0.469 0.714 0.714 CB 0.768 Z: 18 7.471 1.744 0.514 0.397 0.765 0.529 CB 1.000 18 residues pruned to eliminate duplicates Z: 6 3.087 1.880 0.364 0.380 0.400 0.400 CA 1.530 6 residues pruned to eliminate duplicates Z: 13 9.086 1.795 0.602 0.363 0.917 0.667 CB 1.153 13 residues pruned to eliminate duplicates Z: 11 7.321 1.932 0.692 0.361 0.800 0.400 CB 1.028 11 residues pruned to eliminate duplicates Z: 20 16.961 1.959 0.702 0.529 0.842 0.684 CB 1.346 20 residues pruned to eliminate duplicates Z: 10 7.052 1.736 0.680 0.471 0.889 0.778 CB 0.934 Z: 15 12.641 1.871 0.661 0.502 0.857 0.500 CA 1.267 15 residues pruned to eliminate duplicates Z: 12 17.383 2.122 0.577 0.680 1.000 0.909 CB 1.328 12 residues pruned to eliminate duplicates Z: 19 11.864 1.765 0.659 0.398 0.889 0.444 CA 1.196 19 residues pruned to eliminate duplicates Z: 12 7.993 1.917 0.200 0.462 0.909 0.636 CB 1.198 12 residues pruned to eliminate duplicates Z: 16 7.724 1.784 0.612 0.323 0.867 0.667 CB 0.971 8 residues pruned to eliminate duplicates Z: 11 10.215 1.818 0.270 0.581 1.000 0.700 CB 1.294 10 residues pruned to eliminate duplicates Z: 25 9.158 1.793 0.530 0.276 0.750 0.583 CB 1.171 25 residues pruned to eliminate duplicates Z: 8 8.824 1.800 0.146 0.859 1.000 1.000 CA 1.191 8 residues pruned to eliminate duplicates Z: 9 7.000 1.747 0.250 0.586 0.875 0.625 CA 1.192 9 residues pruned to eliminate duplicates Z: 15 11.815 1.868 0.594 0.463 0.857 0.500 CB 1.284 15 residues pruned to eliminate duplicates Z: 8 7.168 1.790 0.453 0.584 0.857 0.857 CB 1.121 8 residues pruned to eliminate duplicates Z: 15 17.987 1.834 1.102 0.597 0.929 0.714 CA 1.224 15 residues pruned to eliminate duplicates Z: 16 13.134 1.952 0.642 0.504 0.933 0.667 CB 1.128 16 residues pruned to eliminate duplicates Z: 18 8.840 1.736 0.749 0.370 0.706 0.588 CB 1.150 23 residues pruned to eliminate duplicates Z: 7 3.785 1.459 0.413 0.371 0.833 0.667 CA 1.032 Z: 6 2.738 1.609 0.376 0.380 0.600 0.400 CB 1.047 Z: 14 10.037 1.969 0.558 0.384 0.769 0.462 CB 1.335 14 residues pruned to eliminate duplicates Z: 7 2.230 1.559 -0.108 0.471 0.833 0.667 CB 0.809 7 residues pruned to eliminate duplicates Z: 13 6.792 1.877 0.314 0.199 0.917 0.583 CB 1.240 13 residues pruned to eliminate duplicates Z: 11 7.880 1.494 0.700 0.536 0.900 0.700 CA 1.052 7 residues pruned to eliminate duplicates Z: 9 7.594 1.900 0.859 0.401 0.750 0.625 CA 1.124 9 residues pruned to eliminate duplicates Z: 27 23.942 1.944 0.717 0.553 1.000 0.731 CA 1.336 27 residues pruned to eliminate duplicates Z: 31 10.902 1.826 0.386 0.324 0.800 0.533 CB 1.193 31 residues pruned to eliminate duplicates Z: 19 9.332 1.863 0.578 0.412 0.833 0.444 CB 0.984 19 residues pruned to eliminate duplicates Z: 9 9.123 1.672 0.617 0.620 1.000 0.625 CB 1.065 8 residues pruned to eliminate duplicates Z: 20 15.095 1.907 0.634 0.601 0.895 0.632 CB 1.128 19 residues pruned to eliminate duplicates Z: 9 3.925 1.685 0.530 0.458 0.750 0.625 CB 0.749 Z: 20 12.435 1.905 0.596 0.558 0.947 0.842 CB 0.936 20 residues pruned to eliminate duplicates Z: 25 12.904 1.903 0.468 0.335 0.875 0.750 CB 1.290 25 residues pruned to eliminate duplicates Z: 10 7.274 1.467 0.405 0.610 0.889 0.778 CB 1.193 10 residues pruned to eliminate duplicates Z: 11 3.162 1.885 0.063 0.227 0.700 0.500 CB 0.981 11 residues pruned to eliminate duplicates Z: 17 10.166 2.022 0.416 0.474 1.000 0.688 CB 0.912 17 residues pruned to eliminate duplicates Z: 19 16.685 2.010 0.504 0.512 0.944 0.778 CB 1.361 20 residues pruned to eliminate duplicates Z: 14 7.433 1.606 0.621 0.417 0.769 0.462 CB 1.123 17 residues pruned to eliminate duplicates Z: 18 8.707 2.001 0.217 0.393 0.824 0.706 CB 1.178 18 residues pruned to eliminate duplicates Z: 17 12.724 1.767 0.659 0.433 1.000 0.562 CA 1.163 16 residues pruned to eliminate duplicates Z: 21 21.487 1.996 0.852 0.549 0.900 0.750 CB 1.376 21 residues pruned to eliminate duplicates Z: 11 10.844 1.858 0.721 0.388 0.900 0.600 CA 1.342 11 residues pruned to eliminate duplicates Z: 9 9.697 1.935 0.677 0.587 0.875 0.750 CB 1.111 9 residues pruned to eliminate duplicates Z: 23 11.797 1.937 0.703 0.453 0.773 0.591 CB 1.036 23 residues pruned to eliminate duplicates Z: 23 9.688 1.891 0.526 0.325 0.773 0.545 CB 1.123 23 residues pruned to eliminate duplicates Z: 8 4.444 1.547 0.524 0.436 0.714 0.571 C 1.065 Z: 15 9.819 1.847 0.386 0.465 0.929 0.714 CB 1.144 15 residues pruned to eliminate duplicates Z: 11 6.494 1.639 0.663 0.465 0.900 0.800 CB 0.867 11 residues pruned to eliminate duplicates Z: 14 10.186 1.900 0.558 0.448 0.692 0.538 CA 1.454 14 residues pruned to eliminate duplicates Z: 6 4.871 1.467 0.232 0.583 1.000 0.600 CA 1.113 Z: 13 5.152 1.652 0.094 0.565 0.833 0.583 CB 0.927 13 residues pruned to eliminate duplicates Z: 13 6.139 1.713 0.260 0.385 0.917 0.583 CB 1.012 13 residues pruned to eliminate duplicates Z: 12 6.366 1.633 0.539 0.501 0.818 0.727 C 0.933 12 residues pruned to eliminate duplicates Z: 19 16.651 1.953 0.847 0.550 0.944 0.778 CB 1.097 19 residues pruned to eliminate duplicates Z: 21 10.226 1.977 0.438 0.322 0.850 0.550 CB 1.151 21 residues pruned to eliminate duplicates Z: 16 7.336 1.814 0.546 0.387 0.733 0.533 CB 1.038 16 residues pruned to eliminate duplicates Z: 9 5.066 1.686 0.250 0.475 0.875 0.750 CB 0.996 9 residues pruned to eliminate duplicates Z: 13 6.049 1.665 0.290 0.453 1.000 0.667 CB 0.853 13 residues pruned to eliminate duplicates Z: 12 4.480 1.554 0.583 0.294 0.636 0.455 CA 1.087 Z: 20 7.662 1.818 0.328 0.374 0.842 0.632 CB 0.990 22 residues pruned to eliminate duplicates Z: 10 15.687 1.970 0.652 0.593 0.889 0.889 CA 1.655 10 residues pruned to eliminate duplicates Z: 7 5.109 1.755 0.580 0.442 0.833 0.333 CB 0.958 Z: 12 24.627 1.952 0.989 0.744 1.000 0.818 CB 1.537 12 residues pruned to eliminate duplicates Z: 25 14.121 1.716 0.585 0.548 0.917 0.583 CB 1.103 24 residues pruned to eliminate duplicates Z: 9 3.777 1.544 0.620 0.437 0.750 0.375 CB 0.760 Z: 24 16.770 1.950 0.796 0.593 0.783 0.652 CB 1.168 24 residues pruned to eliminate duplicates Z: 7 3.343 1.531 0.299 0.436 1.000 0.500 CB 0.733 Z: 13 6.774 1.675 0.236 0.506 1.000 0.667 CB 0.939 13 residues pruned to eliminate duplicates Z: 8 15.778 1.930 0.980 0.768 1.000 0.714 CA 1.231 10 residues pruned to eliminate duplicates Z: 19 11.229 1.807 0.709 0.377 0.778 0.444 CB 1.256 19 residues pruned to eliminate duplicates Z: 18 9.161 1.694 0.408 0.538 0.882 0.588 CB 1.017 18 residues pruned to eliminate duplicates Z: 8 6.279 1.666 0.470 0.553 0.857 0.714 CB 1.074 9 residues pruned to eliminate duplicates Z: 15 10.157 1.768 0.445 0.489 0.929 0.714 CA 1.157 15 residues pruned to eliminate duplicates Z: 7 4.800 1.683 0.065 0.462 0.833 0.667 N 1.364 Z: 20 15.590 2.093 0.788 0.464 0.842 0.737 CB 1.177 20 residues pruned to eliminate duplicates Z: 6 4.095 1.556 0.173 0.785 0.800 0.400 CB 0.976 6 residues pruned to eliminate duplicates Z: 7 3.523 1.596 -0.014 0.393 1.000 0.833 CB 1.023 7 residues pruned to eliminate duplicates Z: 19 10.306 1.584 0.264 0.557 0.944 0.722 CB 1.215 19 residues pruned to eliminate duplicates Z: 26 24.745 1.993 0.771 0.572 0.960 0.760 CA 1.362 29 residues pruned to eliminate duplicates Z: 12 6.372 1.746 0.156 0.535 0.818 0.636 CB 1.124 12 residues pruned to eliminate duplicates Z: 9 3.894 1.634 0.466 0.366 0.875 0.500 CB 0.759 9 residues pruned to eliminate duplicates Z: 15 15.904 2.003 0.853 0.333 1.000 0.643 CB 1.374 15 residues pruned to eliminate duplicates Z: 11 6.061 1.890 0.444 0.389 0.800 0.400 CB 0.988 11 residues pruned to eliminate duplicates Z: 24 26.252 1.970 0.870 0.606 0.957 0.609 CA 1.405 23 residues pruned to eliminate duplicates Z: 6 5.802 1.798 0.827 0.542 0.800 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 27 12.029 1.964 0.462 0.334 0.885 0.577 CB 1.114 27 residues pruned to eliminate duplicates Z: 15 7.401 1.895 0.536 0.315 0.786 0.286 CB 1.062 16 residues pruned to eliminate duplicates Z: 7 5.708 1.547 0.512 0.506 0.833 0.500 CA 1.188 Z: 11 10.665 1.904 0.400 0.576 0.800 0.800 C 1.470 11 residues pruned to eliminate duplicates Z: 6 4.618 1.361 0.837 0.652 1.000 0.600 N 0.717 Z: 7 2.324 1.245 0.867 0.247 0.667 0.500 O 0.819 Z: 11 7.855 1.754 0.454 0.381 0.900 0.800 CB 1.229 12 residues pruned to eliminate duplicates Z: 11 3.132 1.564 0.357 0.280 0.600 0.400 CB 0.997 10 residues pruned to eliminate duplicates Z: 10 5.988 1.866 0.397 0.424 0.778 0.444 CB 1.065 10 residues pruned to eliminate duplicates Z: 10 6.876 2.141 0.338 0.418 0.889 0.889 CB 0.980 10 residues pruned to eliminate duplicates Z: 15 12.382 1.815 0.634 0.488 0.857 0.429 CB 1.316 15 residues pruned to eliminate duplicates Z: 8 10.133 1.774 0.517 0.553 0.857 0.857 CA 1.576 8 residues pruned to eliminate duplicates Z: 14 7.277 1.771 0.506 0.367 0.846 0.769 CB 1.032 14 residues pruned to eliminate duplicates Z: 6 5.219 1.753 -0.053 0.634 1.000 0.800 N 1.240 6 residues pruned to eliminate duplicates Z: 21 9.877 2.033 0.485 0.349 0.750 0.450 CB 1.149 21 residues pruned to eliminate duplicates Z: 9 7.692 1.819 0.678 0.404 1.000 0.500 CA 0.986 9 residues pruned to eliminate duplicates Z: 12 5.601 1.712 0.521 0.342 0.727 0.273 CB 1.060 9 residues pruned to eliminate duplicates Z: 6 2.122 1.321 0.362 0.291 0.800 0.600 CB 0.834 Z: 7 8.976 1.820 0.613 0.705 0.833 0.833 CA 1.243 7 residues pruned to eliminate duplicates Z: 6 4.300 1.248 0.332 0.760 1.000 0.600 CA 0.919 6 residues pruned to eliminate duplicates Z: 23 17.501 1.872 0.828 0.571 0.909 0.818 CB 1.120 23 residues pruned to eliminate duplicates Z: 15 7.247 1.828 0.430 0.310 0.786 0.571 CB 1.165 15 residues pruned to eliminate duplicates Z: 7 5.466 1.637 0.343 0.609 1.000 0.500 CB 0.915 7 residues pruned to eliminate duplicates Z: 8 5.305 1.767 0.474 0.439 0.857 0.714 CA 0.957 8 residues pruned to eliminate duplicates Z: 14 6.062 1.658 0.413 0.348 0.846 0.538 CB 1.000 14 residues pruned to eliminate duplicates Z: 7 4.778 1.799 0.333 0.686 0.833 0.833 CB 0.823 7 residues pruned to eliminate duplicates 6 1.268 1.399 0.147 0.297 0.600 0.600 CA 0.740 ? Z: 19 6.206 1.672 0.306 0.286 0.722 0.500 CB 1.181 19 residues pruned to eliminate duplicates Z: 10 8.075 1.749 0.544 0.290 1.000 0.556 CA 1.261 9 residues pruned to eliminate duplicates Z: 11 11.563 1.787 1.145 0.692 0.900 0.900 CB 0.889 11 residues pruned to eliminate duplicates Z: 6 2.784 1.390 -0.062 0.610 1.000 0.800 N 0.860 7 residues pruned to eliminate duplicates Z: 6 6.113 1.460 0.714 0.792 1.000 0.800 CB 0.846 7 residues pruned to eliminate duplicates Z: 14 10.109 1.520 0.699 0.464 1.000 0.615 CB 1.126 10 residues pruned to eliminate duplicates Z: 11 3.579 1.681 0.212 0.220 0.700 0.600 CA 1.103 11 residues pruned to eliminate duplicates Z: 6 3.214 1.540 0.446 0.469 0.800 0.400 N 0.833 6 residues pruned to eliminate duplicates Z: 11 6.039 1.687 0.532 0.319 0.900 0.600 CB 1.003 11 residues pruned to eliminate duplicates Z: 7 2.157 1.330 -0.131 0.376 1.000 0.333 CB 0.870 Z: 25 10.593 1.749 0.579 0.328 0.917 0.500 CB 1.032 25 residues pruned to eliminate duplicates Z: 11 2.829 1.426 0.264 0.183 0.800 0.200 CB 0.908 Z: 15 11.454 1.913 0.480 0.510 0.857 0.571 CB 1.249 15 residues pruned to eliminate duplicates Z: 18 15.543 1.773 0.901 0.571 1.000 0.588 CB 1.044 18 residues pruned to eliminate duplicates Z: 8 2.915 1.458 0.559 0.510 0.857 0.429 N 0.560 Z: 18 7.310 1.810 0.670 0.151 0.765 0.529 CB 1.179 18 residues pruned to eliminate duplicates 6 1.429 1.283 -0.033 0.313 0.800 0.400 CB 0.793 ? Z: 22 15.994 1.854 0.859 0.553 0.952 0.810 CB 1.010 20 residues pruned to eliminate duplicates Z: 8 3.207 1.357 0.272 0.445 0.857 0.571 CA 0.867 Z: 9 6.668 1.620 0.615 0.475 0.750 0.500 C 1.232 9 residues pruned to eliminate duplicates Z: 32 18.373 1.892 0.937 0.368 0.903 0.710 CB 1.150 32 residues pruned to eliminate duplicates Z: 11 7.633 1.799 0.632 0.396 0.900 0.600 CB 1.020 11 residues pruned to eliminate duplicates Z: 7 4.267 1.649 0.273 0.705 1.000 0.667 CB 0.689 Z: 6 3.065 1.303 0.061 0.667 1.000 0.800 CB 0.849 Z: 6 6.602 1.765 0.362 0.582 1.000 0.800 CA 1.135 8 residues pruned to eliminate duplicates Z: 11 3.635 1.579 0.223 0.173 0.700 0.300 CA 1.264 Z: 10 4.755 1.501 0.197 0.399 1.000 0.778 CB 0.981 9 residues pruned to eliminate duplicates Z: 28 16.586 1.856 0.662 0.384 0.889 0.556 CA 1.317 28 residues pruned to eliminate duplicates Z: 14 9.920 1.895 0.494 0.393 0.846 0.385 CB 1.286 14 residues pruned to eliminate duplicates 6 1.401 1.520 0.292 0.117 0.600 0.200 CB 0.861 ? Z: 10 7.668 1.656 0.610 0.393 0.889 0.556 CA 1.208 10 residues pruned to eliminate duplicates Z: 20 11.318 1.758 0.597 0.468 0.842 0.684 CB 1.135 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.241 1.741 0.558 0.337 1.000 0.200 CB 1.033 4 residues pruned to eliminate duplicates Z: 6 3.741 1.554 0.598 0.475 1.000 0.800 CA 0.691 6 residues pruned to eliminate duplicates Z: 12 21.253 2.096 0.906 0.680 0.909 0.818 CB 1.495 12 residues pruned to eliminate duplicates Z: 12 18.389 2.129 0.882 0.683 0.909 0.818 CB 1.286 12 residues pruned to eliminate duplicates Z: 19 18.115 2.065 0.692 0.555 0.944 0.778 CB 1.226 19 residues pruned to eliminate duplicates Z: 14 14.833 2.075 0.797 0.589 0.846 0.846 CB 1.198 14 residues pruned to eliminate duplicates Z: 11 22.575 2.243 0.875 0.737 1.000 0.800 CB 1.372 11 residues pruned to eliminate duplicates Z: 12 18.510 2.126 0.862 0.621 0.909 0.818 CB 1.383 12 residues pruned to eliminate duplicates 6 1.942 1.455 -0.039 0.203 0.800 0.800 N 1.105 ? Z: 11 2.385 1.468 0.338 0.198 0.700 0.500 CB 0.786 11 residues pruned to eliminate duplicates Z: 8 3.309 1.637 0.008 0.120 1.000 0.286 CB 1.221 3 residues pruned to eliminate duplicates Z: 6 2.213 1.617 -0.077 0.266 0.800 0.000 CB 1.082 6 residues pruned to eliminate duplicates Z: 6 3.415 1.837 0.623 0.199 0.800 0.600 CB 0.916 6 residues pruned to eliminate duplicates Z: 8 4.904 1.733 0.623 0.295 0.857 0.571 CB 0.967 10 residues pruned to eliminate duplicates Z: 7 3.471 1.416 0.450 0.353 1.000 0.500 CA 0.809 8 residues pruned to eliminate duplicates Z: 6 5.584 1.434 1.150 0.467 1.000 0.800 CA 0.838 6 residues pruned to eliminate duplicates Z: 27 21.329 1.939 0.780 0.475 0.962 0.577 CA 1.293 27 residues pruned to eliminate duplicates Z: 6 6.295 1.547 0.930 0.304 1.000 0.600 N 1.172 6 residues pruned to eliminate duplicates Z: 26 24.800 2.001 0.845 0.483 0.960 0.440 CA 1.423 26 residues pruned to eliminate duplicates Z: 19 12.562 1.739 0.846 0.415 0.889 0.500 CA 1.134 17 residues pruned to eliminate duplicates Z: 6 5.917 1.430 1.268 0.460 0.800 0.200 N 1.062 6 residues pruned to eliminate duplicates Z: 27 20.113 1.951 0.581 0.477 1.000 0.538 CA 1.309 27 residues pruned to eliminate duplicates Z: 17 13.181 1.893 0.687 0.413 0.875 0.438 CB 1.291 17 residues pruned to eliminate duplicates Z: 25 23.215 2.020 0.814 0.527 0.917 0.583 CA 1.374 28 residues pruned to eliminate duplicates Z: 6 2.921 1.647 0.755 0.174 0.800 0.200 CA 0.838 6 residues pruned to eliminate duplicates Z: 30 18.733 1.839 0.505 0.510 1.000 0.655 CA 1.244 30 residues pruned to eliminate duplicates Z: 15 12.779 1.903 0.771 0.463 0.857 0.571 CA 1.228 15 residues pruned to eliminate duplicates Z: 27 19.741 1.950 0.628 0.506 0.962 0.500 CA 1.261 27 residues pruned to eliminate duplicates Z: 26 26.228 2.003 0.710 0.572 1.000 0.560 CB 1.429 26 residues pruned to eliminate duplicates Z: 10 11.938 2.104 0.425 0.507 1.000 0.667 CA 1.318 10 residues pruned to eliminate duplicates Z: 9 10.516 2.087 0.362 0.616 0.875 0.750 CA 1.339 9 residues pruned to eliminate duplicates Z: 18 11.312 1.996 0.674 0.412 0.706 0.529 CB 1.276 18 residues pruned to eliminate duplicates Z: 16 8.011 1.999 0.266 0.365 0.800 0.533 CB 1.180 16 residues pruned to eliminate duplicates Z: 35 19.726 1.925 0.663 0.424 0.941 0.500 CB 1.215 35 residues pruned to eliminate duplicates Z: 16 10.509 2.103 0.441 0.370 0.800 0.667 CB 1.286 11 residues pruned to eliminate duplicates Z: 6 9.290 1.771 0.883 0.337 1.000 0.600 N 1.488 6 residues pruned to eliminate duplicates Z: 6 3.752 1.486 0.612 0.282 0.800 0.400 C 1.119 5 residues pruned to eliminate duplicates Z: 6 3.915 1.551 0.891 0.497 0.600 0.400 CA 0.998 Z: 6 5.887 1.688 0.884 0.443 1.000 0.600 CA 0.878 6 residues pruned to eliminate duplicates Z: 20 18.359 2.035 0.695 0.521 0.947 0.579 CB 1.262 28 residues pruned to eliminate duplicates Z: 6 2.852 1.319 0.536 0.464 1.000 0.600 CA 0.654 6 residues pruned to eliminate duplicates Z: 19 18.540 2.034 0.869 0.595 1.000 0.722 CB 1.050 19 residues pruned to eliminate duplicates Z: 6 3.615 1.717 0.346 0.322 0.800 0.400 CB 1.065 6 residues pruned to eliminate duplicates Z: 20 14.814 1.969 0.900 0.475 0.895 0.737 CB 1.042 20 residues pruned to eliminate duplicates Z: 9 9.277 2.026 0.785 0.716 0.875 0.625 CB 0.852 9 residues pruned to eliminate duplicates Z: 8 11.250 1.983 0.784 0.773 1.000 0.714 CB 0.945 8 residues pruned to eliminate duplicates Z: 6 3.742 1.522 0.065 0.482 1.000 0.400 CA 1.051 6 residues pruned to eliminate duplicates Z: 12 7.949 1.801 0.394 0.339 0.909 0.545 CB 1.252 12 residues pruned to eliminate duplicates Z: 13 10.808 1.925 0.504 0.436 1.000 0.667 CB 1.152 13 residues pruned to eliminate duplicates Z: 14 8.981 1.855 0.521 0.409 0.846 0.615 CB 1.147 14 residues pruned to eliminate duplicates Z: 13 7.545 1.836 0.170 0.392 1.000 0.750 CB 1.137 13 residues pruned to eliminate duplicates Z: 25 11.695 1.963 0.499 0.310 0.875 0.583 CB 1.145 25 residues pruned to eliminate duplicates Z: 16 11.749 1.862 0.732 0.419 0.800 0.600 CB 1.280 15 residues pruned to eliminate duplicates Z: 7 4.842 1.620 0.806 0.467 1.000 0.667 CA 0.699 7 residues pruned to eliminate duplicates Z: 23 9.327 1.840 0.569 0.320 0.773 0.409 CB 1.087 23 residues pruned to eliminate duplicates Z: 11 8.704 2.014 0.462 0.389 0.800 0.500 CB 1.315 11 residues pruned to eliminate duplicates Z: 25 12.524 1.952 0.710 0.340 0.792 0.583 CB 1.152 21 residues pruned to eliminate duplicates Z: 6 3.592 1.587 0.146 0.470 1.000 0.600 CB 0.911 6 residues pruned to eliminate duplicates Z: 13 16.702 2.047 0.677 0.502 0.917 0.500 CB 1.529 24 residues pruned to eliminate duplicates Z: 13 12.558 1.984 0.644 0.463 0.833 0.750 CA 1.385 13 residues pruned to eliminate duplicates Z: 12 16.067 2.077 0.509 0.502 1.000 0.727 CA 1.543 12 residues pruned to eliminate duplicates Z: 14 13.818 1.939 0.698 0.403 0.923 0.462 CB 1.396 14 residues pruned to eliminate duplicates Z: 15 12.334 1.970 0.579 0.430 0.857 0.643 CB 1.329 15 residues pruned to eliminate duplicates Z: 15 11.307 1.916 0.555 0.410 0.857 0.643 CB 1.300 15 residues pruned to eliminate duplicates Z: 12 17.965 2.047 0.633 0.572 1.000 0.727 CA 1.512 12 residues pruned to eliminate duplicates Z: 11 9.606 1.859 0.573 0.445 0.900 0.400 CA 1.223 11 residues pruned to eliminate duplicates Z: 13 16.425 2.045 0.656 0.554 0.917 0.583 CB 1.450 19 residues pruned to eliminate duplicates Z: 6 2.719 1.739 0.317 0.203 0.600 0.200 CA 1.258 6 residues pruned to eliminate duplicates Z: 18 11.323 1.776 0.546 0.491 0.765 0.529 CB 1.319 15 residues pruned to eliminate duplicates Z: 6 4.077 1.503 0.649 0.246 0.800 0.600 N 1.232 6 residues pruned to eliminate duplicates Z: 29 16.338 1.948 0.511 0.429 0.893 0.643 CB 1.265 29 residues pruned to eliminate duplicates Z: 12 16.317 2.023 0.636 0.677 0.909 0.727 CB 1.389 12 residues pruned to eliminate duplicates Z: 20 14.365 2.020 0.574 0.398 0.842 0.632 CB 1.371 20 residues pruned to eliminate duplicates Z: 20 17.981 2.043 0.656 0.467 1.000 0.632 CB 1.260 20 residues pruned to eliminate duplicates Z: 20 22.047 2.031 0.897 0.470 0.947 0.684 CB 1.428 20 residues pruned to eliminate duplicates Z: 21 21.611 2.082 0.772 0.505 1.000 0.700 CB 1.304 21 residues pruned to eliminate duplicates Z: 42 20.873 2.009 0.610 0.468 0.902 0.488 CB 1.153 47 residues pruned to eliminate duplicates Z: 6 3.871 1.332 1.128 0.304 0.800 0.600 CB 0.950 6 residues pruned to eliminate duplicates Z: 33 21.432 1.990 0.759 0.465 0.906 0.781 CB 1.237 33 residues pruned to eliminate duplicates Z: 37 18.808 2.001 0.709 0.459 0.861 0.583 CB 1.110 37 residues pruned to eliminate duplicates Z: 16 10.527 1.985 0.608 0.476 0.867 0.533 CB 1.007 16 residues pruned to eliminate duplicates Z: 28 21.147 2.100 0.676 0.489 0.889 0.741 CB 1.316 28 residues pruned to eliminate duplicates Z: 18 9.890 1.783 0.380 0.365 0.882 0.412 CB 1.277 18 residues pruned to eliminate duplicates Z: 29 16.259 1.969 0.512 0.461 0.857 0.571 CB 1.253 29 residues pruned to eliminate duplicates Z: 14 10.365 2.165 0.276 0.522 0.923 0.615 CB 1.103 14 residues pruned to eliminate duplicates Z: 23 10.157 1.987 0.459 0.368 0.727 0.455 CB 1.184 23 residues pruned to eliminate duplicates Z: 12 6.999 2.055 0.127 0.420 0.818 0.545 CB 1.210 12 residues pruned to eliminate duplicates Z: 10 5.261 2.030 0.221 0.326 0.778 0.556 CB 1.102 10 residues pruned to eliminate duplicates Z: 18 11.820 2.004 0.518 0.317 0.941 0.706 CB 1.225 18 residues pruned to eliminate duplicates Z: 38 23.603 2.041 0.683 0.459 0.892 0.622 CB 1.320 38 residues pruned to eliminate duplicates Z: 30 15.713 2.002 0.465 0.356 0.897 0.517 CB 1.296 30 residues pruned to eliminate duplicates Z: 30 16.974 2.045 0.560 0.381 0.828 0.483 CB 1.355 30 residues pruned to eliminate duplicates Z: 13 13.232 2.062 0.779 0.330 0.833 0.500 CB 1.506 13 residues pruned to eliminate duplicates Z: 15 11.117 1.929 0.403 0.346 0.929 0.500 CB 1.398 15 residues pruned to eliminate duplicates Z: 13 15.215 2.117 0.777 0.427 0.833 0.667 CB 1.512 13 residues pruned to eliminate duplicates Z: 26 12.714 1.897 0.643 0.362 0.720 0.360 CA 1.315 26 residues pruned to eliminate duplicates Z: 13 6.304 2.056 0.209 0.288 0.750 0.500 CB 1.239 13 residues pruned to eliminate duplicates Z: 19 13.725 1.999 0.612 0.345 0.889 0.611 CB 1.337 19 residues pruned to eliminate duplicates Z: 25 10.906 1.811 0.499 0.280 0.833 0.333 CB 1.261 25 residues pruned to eliminate duplicates Z: 47 26.070 2.106 0.733 0.403 0.891 0.652 CB 1.308 47 residues pruned to eliminate duplicates Z: 15 12.716 2.078 0.764 0.375 0.786 0.500 CB 1.349 15 residues pruned to eliminate duplicates Z: 7 13.011 2.272 0.832 0.594 0.833 0.667 CB 1.400 7 residues pruned to eliminate duplicates Z: 14 8.341 1.776 0.535 0.453 0.846 0.462 CB 1.052 13 residues pruned to eliminate duplicates Z: 6 5.473 1.301 1.027 0.470 1.000 1.000 CB 0.957 6 residues pruned to eliminate duplicates Z: 14 11.357 1.866 0.697 0.443 0.846 0.615 CA 1.247 14 residues pruned to eliminate duplicates Z: 15 11.913 1.836 0.626 0.498 0.929 0.571 CB 1.151 15 residues pruned to eliminate duplicates Z: 16 7.979 1.763 0.274 0.469 0.800 0.600 CA 1.183 16 residues pruned to eliminate duplicates Z: 14 9.603 1.732 0.366 0.560 0.923 0.615 CB 1.151 14 residues pruned to eliminate duplicates Z: 6 4.924 1.616 0.979 0.454 0.800 0.600 CA 0.903 6 residues pruned to eliminate duplicates Z: 11 2.292 1.455 0.383 0.275 0.600 0.300 CA 0.775 Z: 6 6.939 1.509 0.677 0.705 1.000 0.800 CA 1.018 17 residues pruned to eliminate duplicates Z: 23 16.140 1.928 0.755 0.500 0.773 0.636 CA 1.316 24 residues pruned to eliminate duplicates Z: 6 5.750 1.892 0.648 0.494 0.800 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 13 10.175 1.895 0.682 0.489 0.750 0.500 CA 1.243 13 residues pruned to eliminate duplicates Z: 8 15.208 2.088 0.892 0.719 0.857 0.857 CA 1.393 8 residues pruned to eliminate duplicates Z: 13 11.837 1.815 0.650 0.552 0.833 0.417 CB 1.302 13 residues pruned to eliminate duplicates Z: 11 13.373 1.947 0.836 0.519 0.800 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 10 14.106 2.018 1.073 0.547 0.778 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 22 20.359 1.920 0.920 0.561 0.905 0.667 CB 1.256 22 residues pruned to eliminate duplicates Z: 22 20.498 1.883 0.923 0.551 0.952 0.667 CB 1.234 22 residues pruned to eliminate duplicates Z: 22 22.388 1.913 0.952 0.575 0.952 0.762 CB 1.278 22 residues pruned to eliminate duplicates Z: 12 16.087 1.823 1.065 0.613 0.909 0.909 CB 1.274 12 residues pruned to eliminate duplicates Z: 13 9.946 1.746 0.935 0.409 0.833 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 10 15.836 1.911 1.268 0.627 0.889 0.778 CB 1.215 10 residues pruned to eliminate duplicates Z: 11 12.330 1.853 0.834 0.617 0.900 0.600 CB 1.141 11 residues pruned to eliminate duplicates Z: 11 14.913 1.833 0.858 0.604 1.000 0.700 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 17.493 1.837 1.134 0.625 1.000 0.818 CB 1.196 13 residues pruned to eliminate duplicates Z: 6 3.612 1.651 0.985 0.329 0.600 0.400 CA 0.991 6 residues pruned to eliminate duplicates Z: 11 16.625 1.913 1.085 0.618 0.900 0.700 CB 1.309 11 residues pruned to eliminate duplicates Z: 10 16.617 2.047 1.065 0.626 0.889 0.778 CB 1.309 10 residues pruned to eliminate duplicates Z: 6 6.323 1.472 0.969 0.392 1.000 0.600 N 1.094 6 residues pruned to eliminate duplicates Z: 20 13.138 1.842 0.570 0.402 0.895 0.632 CA 1.291 20 residues pruned to eliminate duplicates Z: 30 12.559 1.971 0.440 0.306 0.793 0.448 CB 1.286 30 residues pruned to eliminate duplicates Z: 22 8.693 1.871 0.442 0.308 0.952 0.524 CB 0.914 22 residues pruned to eliminate duplicates Z: 14 7.603 1.959 0.265 0.336 0.923 0.692 CB 1.102 14 residues pruned to eliminate duplicates Z: 24 7.612 1.798 0.562 0.301 0.739 0.478 CB 0.954 24 residues pruned to eliminate duplicates Z: 31 13.260 2.011 0.414 0.337 0.800 0.533 CB 1.271 31 residues pruned to eliminate duplicates Z: 22 8.659 1.937 0.496 0.369 0.810 0.619 CB 0.927 22 residues pruned to eliminate duplicates Z: 27 11.337 2.016 0.566 0.262 0.731 0.577 CB 1.264 27 residues pruned to eliminate duplicates Z: 22 9.792 1.859 0.525 0.347 0.857 0.619 CB 1.038 22 residues pruned to eliminate duplicates Z: 21 11.343 1.918 0.496 0.252 0.950 0.500 CB 1.238 21 residues pruned to eliminate duplicates Z: 20 10.469 1.955 0.429 0.369 0.842 0.632 CB 1.175 20 residues pruned to eliminate duplicates Z: 19 13.198 2.079 0.600 0.345 0.889 0.722 CB 1.245 33 residues pruned to eliminate duplicates Z: 6 3.702 1.542 0.280 0.302 1.000 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 20 10.509 1.983 0.490 0.314 0.842 0.579 CB 1.190 20 residues pruned to eliminate duplicates Z: 27 13.055 1.951 0.518 0.377 0.923 0.731 CB 1.068 27 residues pruned to eliminate duplicates Z: 21 17.311 2.104 0.690 0.411 0.900 0.750 CB 1.327 21 residues pruned to eliminate duplicates Z: 29 15.212 2.089 0.578 0.396 0.821 0.643 CB 1.184 29 residues pruned to eliminate duplicates Z: 27 15.291 2.060 0.684 0.404 0.846 0.654 CB 1.130 27 residues pruned to eliminate duplicates Z: 33 15.777 2.035 0.489 0.315 0.875 0.594 CB 1.291 33 residues pruned to eliminate duplicates Z: 13 8.435 1.953 0.676 0.359 0.667 0.500 CA 1.298 13 residues pruned to eliminate duplicates Z: 17 8.098 1.863 0.476 0.274 0.750 0.375 CA 1.268 17 residues pruned to eliminate duplicates Z: 22 15.086 2.137 0.748 0.413 0.810 0.571 CB 1.192 22 residues pruned to eliminate duplicates Z: 35 16.444 1.972 0.576 0.353 0.853 0.588 CB 1.248 35 residues pruned to eliminate duplicates Z: 39 14.497 1.963 0.405 0.391 0.842 0.526 CB 1.137 39 residues pruned to eliminate duplicates Z: 33 18.398 2.077 0.751 0.367 0.812 0.625 CB 1.269 33 residues pruned to eliminate duplicates Z: 26 12.718 2.086 0.566 0.366 0.800 0.640 CB 1.123 26 residues pruned to eliminate duplicates 269 residues left after pruning, divided into chains as follows: A: 8 B: 18 C: 6 D: 10 E: 18 F: 31 G: 20 H: 22 I: 65 J: 34 K: 37 CC for partial structure against native data = 33.19 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.313, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.362, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.437, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.443, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.450, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.454, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.459, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.461, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.464, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.466, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2912 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 491 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.643 2.091 0.403 0.515 0.875 0.750 CA 1.308 B: 18 14.997 2.021 0.682 0.465 0.882 0.765 CB 1.256 C: 7 8.935 1.903 0.866 0.470 0.833 0.667 CB 1.270 D: 18 12.499 2.085 0.383 0.435 0.824 0.706 CB 1.366 E: 19 12.344 1.936 0.560 0.552 0.944 0.556 CB 0.970 F: 19 21.904 1.978 0.834 0.637 1.000 0.667 CB 1.252 G: 15 10.878 1.974 0.517 0.342 0.857 0.500 CB 1.345 H: 20 18.884 1.892 0.889 0.493 0.895 0.684 CB 1.365 I: 11 14.076 2.020 0.623 0.621 0.900 0.800 CA 1.346 11 residues pruned to eliminate duplicates J: 19 22.083 2.139 0.676 0.566 0.944 0.722 CB 1.442 15 residues pruned to eliminate duplicates K: 9 6.723 1.837 0.244 0.481 0.750 0.625 CB 1.413 8 residues pruned to eliminate duplicates L: 26 12.643 2.035 0.488 0.391 0.840 0.680 CB 1.116 30 residues pruned to eliminate duplicates M: 35 19.791 2.012 0.718 0.441 0.882 0.529 CB 1.183 22 residues pruned to eliminate duplicates N: 9 5.182 1.727 0.247 0.320 0.750 0.375 N 1.384 9 residues pruned to eliminate duplicates O: 14 6.479 1.680 0.451 0.280 0.846 0.692 CB 1.117 P: 16 13.955 2.079 0.360 0.552 0.933 0.667 CB 1.298 17 residues pruned to eliminate duplicates Q: 25 14.254 2.000 0.730 0.453 0.833 0.500 CB 1.060 25 residues pruned to eliminate duplicates R: 11 8.807 1.834 0.304 0.488 0.900 0.800 CB 1.309 11 residues pruned to eliminate duplicates S: 11 13.324 1.897 0.815 0.628 0.800 0.800 CA 1.357 T: 9 10.155 1.945 0.381 0.525 0.875 0.625 CA 1.491 9 residues pruned to eliminate duplicates U: 12 10.383 1.895 0.568 0.458 0.818 0.545 CA 1.344 12 residues pruned to eliminate duplicates V: 8 8.668 1.908 0.701 0.551 0.857 0.571 CA 1.121 W: 15 9.177 1.967 0.704 0.323 0.786 0.643 CB 1.131 15 residues pruned to eliminate duplicates X: 7 5.108 1.524 0.979 0.535 0.833 0.500 CA 0.802 Y: 12 10.616 1.877 0.521 0.554 0.818 0.545 CA 1.300 12 residues pruned to eliminate duplicates Z: 11 11.902 1.889 0.554 0.463 0.900 0.500 CA 1.479 11 residues pruned to eliminate duplicates Z: 7 5.091 1.605 0.776 0.595 0.833 0.500 CA 0.799 Z: 18 16.008 2.027 0.796 0.513 0.882 0.824 CB 1.193 18 residues pruned to eliminate duplicates Z: 6 7.407 1.904 0.624 0.784 1.000 0.800 CB 0.835 7 residues pruned to eliminate duplicates Z: 11 10.787 1.895 0.768 0.523 0.700 0.600 CA 1.422 7 residues pruned to eliminate duplicates Z: 26 20.282 1.945 0.569 0.534 0.920 0.600 CB 1.396 9 residues pruned to eliminate duplicates Z: 12 12.948 1.933 0.694 0.538 1.000 0.545 CA 1.149 12 residues pruned to eliminate duplicates Z: 22 10.590 1.798 0.391 0.451 0.857 0.714 CB 1.133 26 residues pruned to eliminate duplicates Z: 18 9.759 1.835 0.459 0.310 0.882 0.353 CB 1.237 18 residues pruned to eliminate duplicates Z: 19 12.939 1.941 0.357 0.443 0.944 0.667 CB 1.300 18 residues pruned to eliminate duplicates Z: 14 7.000 1.712 0.776 0.345 0.615 0.462 CA 1.227 15 residues pruned to eliminate duplicates Z: 27 21.025 1.885 0.600 0.573 1.000 0.731 CA 1.274 27 residues pruned to eliminate duplicates Z: 9 7.854 1.909 0.657 0.411 0.875 0.500 CA 1.101 7 residues pruned to eliminate duplicates Z: 9 6.830 1.644 0.477 0.447 0.875 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 21 18.327 2.056 0.713 0.474 0.900 0.750 CB 1.327 21 residues pruned to eliminate duplicates Z: 11 4.978 1.681 0.792 0.527 0.800 0.700 CB 0.636 Z: 6 3.277 1.583 0.849 0.364 0.600 0.400 CB 0.965 Z: 11 12.315 1.824 0.797 0.634 0.900 0.700 CB 1.164 11 residues pruned to eliminate duplicates Z: 6 5.210 1.708 0.441 0.294 1.000 0.600 CB 1.192 Z: 28 15.677 2.028 0.556 0.335 0.889 0.556 CB 1.288 28 residues pruned to eliminate duplicates Z: 29 18.077 1.969 0.788 0.501 0.893 0.643 CB 1.085 29 residues pruned to eliminate duplicates Z: 19 18.319 2.076 0.895 0.548 0.889 0.778 CB 1.178 19 residues pruned to eliminate duplicates Z: 21 22.448 1.977 0.813 0.585 0.900 0.650 CB 1.434 20 residues pruned to eliminate duplicates Z: 13 13.422 1.824 0.719 0.554 0.917 0.750 CA 1.278 15 residues pruned to eliminate duplicates Z: 8 10.012 1.998 0.580 0.647 0.857 0.714 CB 1.219 8 residues pruned to eliminate duplicates Z: 9 7.841 1.702 0.593 0.640 0.875 0.750 CA 1.025 Z: 22 18.479 2.043 0.523 0.499 0.952 0.762 CB 1.363 22 residues pruned to eliminate duplicates Z: 19 21.300 1.983 0.872 0.556 0.889 0.667 CB 1.441 19 residues pruned to eliminate duplicates Z: 50 23.858 2.019 0.596 0.423 0.918 0.633 CB 1.248 37 residues pruned to eliminate duplicates Z: 38 23.274 2.001 0.748 0.450 0.892 0.568 CB 1.292 38 residues pruned to eliminate duplicates Z: 10 6.043 2.194 0.106 0.288 0.889 0.889 CB 1.186 10 residues pruned to eliminate duplicates Z: 18 12.984 1.882 0.673 0.503 0.882 0.588 CB 1.130 18 residues pruned to eliminate duplicates Z: 25 9.495 1.876 0.406 0.272 0.875 0.583 CB 1.088 25 residues pruned to eliminate duplicates Z: 11 10.391 1.810 0.425 0.543 1.000 0.900 CB 1.221 Z: 7 7.291 1.643 0.648 0.676 0.833 0.833 CB 1.122 Z: 14 5.685 1.469 -0.054 0.484 1.000 0.462 CA 1.152 Z: 14 8.789 1.804 0.681 0.388 0.769 0.385 CA 1.176 10 residues pruned to eliminate duplicates Z: 32 13.222 1.788 0.468 0.454 0.871 0.613 CB 1.089 32 residues pruned to eliminate duplicates Z: 8 7.127 1.823 0.462 0.553 0.714 0.714 C 1.344 14 residues pruned to eliminate duplicates Z: 10 3.492 1.565 0.508 0.336 0.778 0.556 CB 0.759 19 residues pruned to eliminate duplicates Z: 20 14.211 1.934 0.589 0.575 0.947 0.632 CB 1.042 26 residues pruned to eliminate duplicates Z: 23 10.677 1.862 0.868 0.352 0.818 0.636 CB 0.939 23 residues pruned to eliminate duplicates Z: 23 17.103 1.909 0.699 0.422 0.909 0.591 CB 1.341 21 residues pruned to eliminate duplicates Z: 6 8.009 1.964 0.457 0.490 0.800 0.800 CA 1.580 6 residues pruned to eliminate duplicates Z: 22 8.629 1.784 0.260 0.456 0.810 0.571 CB 1.083 8 residues pruned to eliminate duplicates Z: 10 12.879 1.862 0.757 0.654 0.778 0.778 CA 1.461 10 residues pruned to eliminate duplicates Z: 35 21.890 1.995 0.751 0.503 0.912 0.618 CB 1.174 35 residues pruned to eliminate duplicates Z: 12 9.711 1.895 0.516 0.420 0.727 0.455 CA 1.523 12 residues pruned to eliminate duplicates Z: 9 6.862 1.805 0.482 0.458 0.750 0.500 CA 1.262 Z: 11 10.727 1.963 0.532 0.589 0.800 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 18 11.050 1.984 0.424 0.524 1.000 0.765 CB 0.927 18 residues pruned to eliminate duplicates Z: 11 7.217 1.789 0.532 0.344 0.800 0.400 CB 1.234 11 residues pruned to eliminate duplicates Z: 19 22.942 2.010 0.965 0.678 0.944 0.722 CB 1.230 28 residues pruned to eliminate duplicates Z: 19 15.346 1.981 0.627 0.534 0.944 0.778 CB 1.150 19 residues pruned to eliminate duplicates Z: 19 14.665 1.953 0.481 0.472 0.944 0.667 CA 1.303 19 residues pruned to eliminate duplicates Z: 16 10.073 1.908 0.691 0.473 0.733 0.533 CB 1.129 Z: 17 6.602 1.641 0.290 0.414 0.812 0.562 CA 1.051 17 residues pruned to eliminate duplicates Z: 24 20.559 2.037 0.815 0.500 0.913 0.565 CB 1.270 24 residues pruned to eliminate duplicates Z: 11 5.352 1.586 0.167 0.585 0.800 0.600 CB 1.054 11 residues pruned to eliminate duplicates Z: 36 21.511 2.012 0.565 0.496 0.857 0.629 CB 1.352 35 residues pruned to eliminate duplicates Z: 11 7.340 1.806 0.237 0.429 1.000 0.400 CB 1.119 12 residues pruned to eliminate duplicates Z: 8 6.985 1.676 0.917 0.438 0.857 0.571 CB 1.022 9 residues pruned to eliminate duplicates Z: 19 13.777 1.616 0.632 0.636 0.889 0.556 CB 1.219 19 residues pruned to eliminate duplicates Z: 12 6.606 1.505 0.445 0.385 0.909 0.273 CB 1.138 7 residues pruned to eliminate duplicates Z: 9 8.491 1.990 0.100 0.628 1.000 0.875 CA 1.215 9 residues pruned to eliminate duplicates Z: 14 7.648 1.865 0.183 0.388 0.769 0.538 CB 1.408 14 residues pruned to eliminate duplicates Z: 10 14.574 1.926 0.618 0.702 1.000 0.889 CB 1.297 10 residues pruned to eliminate duplicates Z: 19 16.004 1.973 0.758 0.539 0.889 0.778 CB 1.178 19 residues pruned to eliminate duplicates Z: 17 9.538 1.628 0.594 0.437 0.812 0.688 CB 1.207 16 residues pruned to eliminate duplicates Z: 10 8.418 1.818 0.554 0.386 0.889 0.444 CB 1.261 10 residues pruned to eliminate duplicates Z: 25 20.613 1.887 0.611 0.590 0.958 0.667 CB 1.325 25 residues pruned to eliminate duplicates Z: 17 8.934 1.859 0.545 0.385 0.750 0.438 CB 1.171 26 residues pruned to eliminate duplicates Z: 18 6.670 1.637 0.320 0.362 0.882 0.588 CB 0.984 Z: 11 5.238 1.679 0.389 0.360 0.800 0.600 CB 1.033 11 residues pruned to eliminate duplicates Z: 10 6.327 1.874 0.426 0.411 0.667 0.444 CB 1.300 10 residues pruned to eliminate duplicates Z: 22 8.660 1.866 0.506 0.437 0.810 0.524 CB 0.887 22 residues pruned to eliminate duplicates Z: 29 16.549 2.004 0.421 0.437 0.929 0.571 CB 1.263 29 residues pruned to eliminate duplicates Z: 28 21.667 2.085 0.722 0.560 0.926 0.704 CB 1.184 28 residues pruned to eliminate duplicates Z: 7 3.634 1.627 0.439 0.428 0.833 0.333 CB 0.820 20 residues pruned to eliminate duplicates Z: 25 22.451 1.952 0.740 0.530 0.958 0.625 CB 1.368 26 residues pruned to eliminate duplicates Z: 10 10.023 1.960 0.417 0.445 0.889 0.667 CB 1.432 8 residues pruned to eliminate duplicates Z: 14 9.230 1.752 0.460 0.519 0.846 0.615 CB 1.161 14 residues pruned to eliminate duplicates Z: 11 9.912 1.827 0.762 0.537 0.900 0.600 CB 1.043 11 residues pruned to eliminate duplicates Z: 20 14.212 1.881 0.720 0.464 0.947 0.789 CB 1.104 20 residues pruned to eliminate duplicates Z: 6 7.213 1.752 0.554 0.791 1.000 0.800 CB 0.918 7 residues pruned to eliminate duplicates Z: 7 6.413 2.000 0.666 0.561 0.667 0.667 CA 1.112 7 residues pruned to eliminate duplicates Z: 6 5.008 1.467 0.303 0.822 0.800 0.600 CA 1.108 6 residues pruned to eliminate duplicates Z: 6 7.831 1.685 0.560 0.615 1.000 1.000 C 1.195 6 residues pruned to eliminate duplicates Z: 7 4.515 1.598 0.084 0.503 1.000 0.833 CA 1.061 7 residues pruned to eliminate duplicates Z: 11 5.820 1.788 0.569 0.219 0.700 0.200 CB 1.304 10 residues pruned to eliminate duplicates Z: 24 15.883 1.959 0.498 0.462 0.957 0.609 CB 1.226 24 residues pruned to eliminate duplicates Z: 7 4.544 1.678 0.346 0.556 0.833 0.833 CB 0.934 6 1.817 1.884 -0.128 0.259 0.800 0.400 CB 0.814 ? Z: 7 8.781 2.029 0.121 0.571 1.000 0.667 CA 1.472 7 residues pruned to eliminate duplicates Z: 9 4.802 1.885 0.610 0.335 1.000 0.750 CB 0.670 9 residues pruned to eliminate duplicates Z: 8 6.497 1.962 0.448 0.683 0.857 0.714 CB 0.852 8 residues pruned to eliminate duplicates Z: 6 6.682 1.548 0.466 0.776 1.000 0.800 CA 1.032 5 residues pruned to eliminate duplicates Z: 33 16.294 1.921 0.606 0.456 0.906 0.469 CB 1.078 33 residues pruned to eliminate duplicates Z: 6 11.012 2.004 0.883 0.693 0.800 0.600 CB 1.367 6 residues pruned to eliminate duplicates Z: 14 8.807 1.722 0.480 0.382 0.846 0.692 CB 1.285 12 residues pruned to eliminate duplicates Z: 7 8.005 2.014 0.225 0.677 1.000 1.000 CA 1.125 7 residues pruned to eliminate duplicates Z: 10 2.886 1.474 0.450 0.270 0.778 0.333 CB 0.752 10 residues pruned to eliminate duplicates Z: 17 15.481 1.833 0.802 0.523 0.938 0.562 CB 1.222 17 residues pruned to eliminate duplicates Z: 13 6.376 1.676 0.156 0.412 1.000 0.500 CB 1.041 13 residues pruned to eliminate duplicates Z: 12 8.543 1.787 0.646 0.420 0.909 0.636 CA 1.048 Z: 7 5.949 1.705 0.404 0.554 1.000 0.833 CA 0.963 7 residues pruned to eliminate duplicates Z: 20 18.980 1.877 0.548 0.659 1.000 0.737 CB 1.292 20 residues pruned to eliminate duplicates Z: 10 7.856 1.681 0.389 0.548 0.889 0.778 CB 1.204 10 residues pruned to eliminate duplicates Z: 10 6.956 1.739 0.487 0.454 0.778 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 29 18.978 1.827 0.700 0.429 0.929 0.571 CA 1.339 29 residues pruned to eliminate duplicates Z: 16 11.244 1.754 0.652 0.406 0.867 0.533 CB 1.276 16 residues pruned to eliminate duplicates Z: 10 7.824 1.818 0.350 0.446 0.889 0.667 CB 1.263 10 residues pruned to eliminate duplicates Z: 21 19.368 1.958 0.883 0.557 0.850 0.700 CB 1.307 21 residues pruned to eliminate duplicates Z: 14 14.063 1.834 0.639 0.542 1.000 0.692 CB 1.245 14 residues pruned to eliminate duplicates Z: 12 16.002 1.924 0.764 0.648 0.909 0.727 CB 1.362 12 residues pruned to eliminate duplicates Z: 11 11.913 1.930 0.567 0.675 0.900 0.800 CB 1.178 11 residues pruned to eliminate duplicates Z: 8 12.690 1.854 0.750 0.657 1.000 0.857 CB 1.277 8 residues pruned to eliminate duplicates Z: 16 15.202 1.995 0.677 0.555 0.933 0.667 CB 1.191 16 residues pruned to eliminate duplicates Z: 13 7.278 1.645 0.643 0.318 1.000 0.500 CB 0.950 13 residues pruned to eliminate duplicates Z: 6 8.740 1.794 0.807 0.633 0.800 0.800 CB 1.331 7 residues pruned to eliminate duplicates Z: 10 6.539 1.873 0.512 0.336 0.889 0.444 CB 1.036 10 residues pruned to eliminate duplicates Z: 33 18.051 1.848 0.635 0.419 0.906 0.469 CB 1.268 33 residues pruned to eliminate duplicates Z: 12 13.513 1.799 0.797 0.799 1.000 0.818 CB 0.970 12 residues pruned to eliminate duplicates Z: 21 21.167 1.960 0.859 0.573 0.900 0.600 CB 1.345 21 residues pruned to eliminate duplicates Z: 6 4.273 1.752 0.466 0.293 0.800 0.600 CB 1.173 Z: 20 12.977 1.979 0.456 0.579 0.895 0.526 CB 1.070 20 residues pruned to eliminate duplicates 6 1.631 1.424 -0.232 0.459 1.000 0.400 CB 0.696 ? Z: 10 12.057 1.988 0.483 0.476 1.000 0.556 CA 1.396 10 residues pruned to eliminate duplicates Z: 7 8.733 1.922 0.482 0.507 0.833 0.833 CA 1.491 7 residues pruned to eliminate duplicates Z: 15 12.051 1.917 0.790 0.306 0.857 0.571 CB 1.358 17 residues pruned to eliminate duplicates Z: 19 19.384 1.985 0.721 0.570 1.000 0.722 CB 1.250 19 residues pruned to eliminate duplicates Z: 9 4.396 1.514 0.488 0.655 0.875 0.750 CA 0.683 9 residues pruned to eliminate duplicates Z: 11 6.315 1.800 0.440 0.389 0.900 0.600 CB 0.963 11 residues pruned to eliminate duplicates Z: 17 13.332 1.790 0.726 0.484 0.938 0.438 CB 1.170 17 residues pruned to eliminate duplicates Z: 13 11.252 1.998 0.488 0.343 1.000 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 7 7.815 2.037 0.828 0.442 1.000 0.833 CB 0.909 7 residues pruned to eliminate duplicates Z: 12 12.657 1.887 0.666 0.665 0.818 0.727 CB 1.274 12 residues pruned to eliminate duplicates Z: 9 7.390 1.641 0.673 0.472 0.875 0.875 CA 1.119 9 residues pruned to eliminate duplicates Z: 24 12.500 1.981 0.648 0.398 0.826 0.652 CB 1.077 24 residues pruned to eliminate duplicates Z: 17 11.688 1.874 0.500 0.544 1.000 0.750 CB 0.995 17 residues pruned to eliminate duplicates Z: 14 8.991 1.950 0.472 0.382 0.769 0.692 CB 1.279 14 residues pruned to eliminate duplicates Z: 7 3.554 1.437 0.720 0.521 0.833 0.500 CA 0.690 7 residues pruned to eliminate duplicates Z: 8 3.416 1.395 0.016 0.379 0.857 0.571 CA 1.210 Z: 13 10.598 1.807 0.545 0.574 0.750 0.667 CA 1.361 13 residues pruned to eliminate duplicates Z: 18 22.610 1.966 0.869 0.690 1.000 0.824 CB 1.255 19 residues pruned to eliminate duplicates Z: 12 16.738 2.002 0.620 0.832 1.000 1.000 CB 1.168 12 residues pruned to eliminate duplicates Z: 22 11.721 1.907 0.602 0.467 0.857 0.667 CB 1.011 22 residues pruned to eliminate duplicates Z: 10 7.161 1.783 0.359 0.383 0.889 0.667 CB 1.255 10 residues pruned to eliminate duplicates Z: 7 3.927 1.451 0.949 0.411 0.667 0.667 C 0.934 Z: 10 6.768 1.569 0.722 0.374 0.889 0.556 CA 1.075 10 residues pruned to eliminate duplicates Z: 14 8.294 2.009 0.533 0.404 0.846 0.692 CB 0.975 14 residues pruned to eliminate duplicates Z: 6 3.289 1.594 0.246 0.423 0.800 0.400 CA 1.004 Z: 30 19.389 1.874 0.803 0.531 0.862 0.690 CB 1.200 34 residues pruned to eliminate duplicates Z: 7 3.457 1.211 0.334 0.506 1.000 0.333 CA 0.869 Z: 7 6.437 1.573 0.714 0.394 1.000 0.833 CB 1.090 7 residues pruned to eliminate duplicates Z: 18 14.224 1.914 0.571 0.547 0.882 0.765 CB 1.241 18 residues pruned to eliminate duplicates Z: 14 11.352 1.868 0.679 0.441 0.846 0.615 CB 1.260 10 residues pruned to eliminate duplicates Z: 12 7.989 1.854 0.341 0.393 0.909 0.636 CA 1.195 12 residues pruned to eliminate duplicates Z: 11 4.419 1.533 0.394 0.379 0.900 0.700 CB 0.826 11 residues pruned to eliminate duplicates Z: 12 3.964 1.583 0.258 0.296 0.818 0.364 CB 0.922 12 residues pruned to eliminate duplicates Z: 31 18.421 2.000 0.638 0.398 0.900 0.667 CB 1.269 30 residues pruned to eliminate duplicates Z: 23 22.350 2.003 0.621 0.566 0.955 0.636 CA 1.441 23 residues pruned to eliminate duplicates Z: 8 8.930 1.865 0.541 0.656 1.000 1.000 CB 1.017 9 residues pruned to eliminate duplicates 6 1.344 1.155 0.422 0.268 0.800 0.400 CB 0.596 ? Z: 24 13.733 1.903 0.473 0.347 0.913 0.696 CB 1.321 13 residues pruned to eliminate duplicates Z: 7 3.743 1.239 0.597 0.439 1.000 0.667 CA 0.823 7 residues pruned to eliminate duplicates Z: 9 3.059 1.540 0.276 0.205 0.625 0.375 N 1.250 Z: 12 21.898 2.037 0.902 0.703 1.000 0.818 CB 1.416 12 residues pruned to eliminate duplicates Z: 26 22.190 1.899 0.633 0.516 1.000 0.680 CA 1.410 25 residues pruned to eliminate duplicates Z: 8 5.721 1.715 0.257 0.451 1.000 0.571 CA 1.055 8 residues pruned to eliminate duplicates Z: 13 8.033 1.751 0.573 0.389 1.000 0.667 CB 0.947 13 residues pruned to eliminate duplicates Z: 30 16.054 1.888 0.599 0.385 0.897 0.552 CB 1.245 30 residues pruned to eliminate duplicates Z: 6 4.117 1.431 -0.088 0.734 1.000 0.600 O 1.144 Z: 17 8.271 1.677 0.093 0.483 0.938 0.562 CB 1.225 17 residues pruned to eliminate duplicates Z: 12 7.851 1.810 0.422 0.393 0.909 0.545 CB 1.133 12 residues pruned to eliminate duplicates Z: 8 8.370 1.701 0.447 0.566 1.000 0.714 CA 1.206 Z: 18 15.426 1.981 0.672 0.541 0.941 0.824 CB 1.153 18 residues pruned to eliminate duplicates Z: 9 3.206 1.536 -0.095 0.229 1.000 0.250 CB 1.118 32 residues pruned to eliminate duplicates Z: 7 2.472 1.528 -0.137 0.374 0.833 0.667 C 1.052 7 residues pruned to eliminate duplicates 8 0.742 1.370 0.078 0.432 0.714 0.429 CB 0.285 ? Z: 12 9.152 1.770 0.490 0.579 0.818 0.636 CB 1.186 6 1.203 1.460 0.162 0.349 0.600 0.600 CB 0.623 ? Z: 16 22.359 2.058 0.863 0.576 1.000 0.800 CB 1.400 16 residues pruned to eliminate duplicates Z: 19 17.145 1.955 0.520 0.513 1.000 0.778 CA 1.343 19 residues pruned to eliminate duplicates Z: 13 8.665 1.849 0.417 0.326 0.917 0.500 CB 1.260 18 residues pruned to eliminate duplicates Z: 10 7.899 1.670 0.753 0.552 0.889 0.556 CA 0.962 10 residues pruned to eliminate duplicates Z: 6 2.983 1.305 -0.135 0.720 1.000 0.800 CA 0.968 Z: 15 8.316 1.942 0.480 0.279 0.857 0.571 CB 1.158 15 residues pruned to eliminate duplicates Z: 10 16.088 2.109 0.597 0.624 1.000 0.778 CA 1.417 10 residues pruned to eliminate duplicates Z: 9 2.620 1.240 0.248 0.394 0.875 0.625 CA 0.765 Z: 8 4.290 1.661 0.840 0.423 0.857 0.714 CB 0.671 8 residues pruned to eliminate duplicates Z: 9 8.523 1.743 0.888 0.448 0.875 0.375 CB 1.104 9 residues pruned to eliminate duplicates Z: 22 9.851 1.805 0.292 0.342 0.810 0.571 CA 1.352 22 residues pruned to eliminate duplicates Z: 13 3.838 1.556 0.293 0.369 0.750 0.417 CB 0.845 13 residues pruned to eliminate duplicates Z: 7 5.784 1.751 0.549 0.244 1.000 0.667 CA 1.169 7 residues pruned to eliminate duplicates Z: 8 9.237 1.843 0.431 0.491 1.000 0.857 CB 1.335 8 residues pruned to eliminate duplicates Z: 7 3.559 1.302 0.279 0.548 0.833 0.333 C 0.999 Z: 14 9.944 1.876 0.664 0.364 0.846 0.538 CB 1.208 14 residues pruned to eliminate duplicates Z: 23 20.993 2.043 0.777 0.577 0.909 0.591 CB 1.260 23 residues pruned to eliminate duplicates Z: 7 7.291 1.745 0.481 0.627 1.000 0.833 CB 1.022 7 residues pruned to eliminate duplicates Z: 12 10.530 1.843 0.613 0.564 0.909 0.727 CB 1.104 12 residues pruned to eliminate duplicates Z: 18 10.800 1.779 0.507 0.422 0.824 0.529 CB 1.287 18 residues pruned to eliminate duplicates Z: 16 8.460 1.907 0.142 0.486 0.867 0.467 CB 1.174 16 residues pruned to eliminate duplicates Z: 8 3.457 1.600 0.082 0.482 0.714 0.571 CB 1.076 8 residues pruned to eliminate duplicates Z: 6 7.229 1.896 0.822 0.707 1.000 1.000 CB 0.775 6 residues pruned to eliminate duplicates Z: 19 9.035 2.053 0.447 0.282 0.778 0.611 CB 1.179 19 residues pruned to eliminate duplicates Z: 13 7.665 1.803 0.481 0.424 0.833 0.500 CA 1.076 13 residues pruned to eliminate duplicates Z: 6 2.001 1.197 0.028 0.500 1.000 0.600 N 0.727 Z: 19 22.609 2.123 0.884 0.526 1.000 0.778 CB 1.299 19 residues pruned to eliminate duplicates Z: 26 11.494 1.675 0.523 0.420 0.800 0.560 CB 1.224 33 residues pruned to eliminate duplicates Z: 9 7.180 1.576 0.770 0.435 0.750 0.750 CB 1.298 9 residues pruned to eliminate duplicates 6 1.763 1.522 -0.310 0.503 1.000 0.800 CB 0.748 ? Z: 28 25.246 2.103 0.766 0.532 0.926 0.630 CB 1.369 28 residues pruned to eliminate duplicates Z: 6 2.558 1.452 -0.238 0.786 1.000 0.800 CB 0.804 Z: 19 15.569 1.898 0.877 0.574 1.000 0.722 CB 0.959 19 residues pruned to eliminate duplicates Z: 7 8.586 2.225 0.607 0.325 1.000 0.833 CB 1.188 7 residues pruned to eliminate duplicates Z: 21 8.865 1.688 0.322 0.409 0.950 0.550 CB 1.029 21 residues pruned to eliminate duplicates Z: 14 8.381 1.789 0.383 0.519 0.846 0.538 CB 1.089 14 residues pruned to eliminate duplicates Z: 10 9.881 1.799 0.465 0.639 0.889 0.667 CB 1.234 11 residues pruned to eliminate duplicates Z: 12 7.442 1.965 0.146 0.340 0.909 0.727 CB 1.305 12 residues pruned to eliminate duplicates Z: 8 7.725 1.673 0.575 0.709 1.000 1.000 CB 0.917 8 residues pruned to eliminate duplicates Z: 7 5.417 1.473 0.559 0.545 0.833 0.500 CB 1.106 7 residues pruned to eliminate duplicates Z: 8 6.513 2.070 -0.006 0.528 1.000 0.714 CA 1.164 8 residues pruned to eliminate duplicates Z: 20 18.579 2.051 0.703 0.559 0.895 0.737 CB 1.288 20 residues pruned to eliminate duplicates Z: 21 17.545 1.932 0.715 0.530 0.900 0.650 CB 1.277 21 residues pruned to eliminate duplicates 6 0.914 1.355 -0.093 0.284 1.000 0.400 CB 0.424 ? Z: 10 8.596 1.858 0.504 0.357 1.000 0.667 CB 1.197 10 residues pruned to eliminate duplicates Z: 10 4.367 1.845 0.084 0.274 0.889 0.444 CB 1.058 Z: 10 3.279 1.575 -0.033 0.350 1.000 0.556 CB 0.844 Z: 22 9.342 1.742 0.423 0.511 0.857 0.619 CB 0.949 21 residues pruned to eliminate duplicates Z: 13 8.390 1.872 0.275 0.450 0.917 0.417 CB 1.164 13 residues pruned to eliminate duplicates Z: 35 24.215 2.109 0.688 0.457 0.941 0.647 CB 1.295 35 residues pruned to eliminate duplicates Z: 11 4.270 1.543 0.540 0.414 0.800 0.500 CA 0.777 11 residues pruned to eliminate duplicates Z: 7 6.901 1.975 0.439 0.375 0.833 0.667 CA 1.359 Z: 10 3.925 1.611 0.531 0.241 0.667 0.333 CB 1.075 10 residues pruned to eliminate duplicates Z: 14 13.184 1.859 0.721 0.393 1.000 0.692 CA 1.281 14 residues pruned to eliminate duplicates Z: 20 8.701 1.704 0.586 0.259 0.895 0.421 CB 1.087 20 residues pruned to eliminate duplicates Z: 7 3.673 1.350 0.294 0.597 0.833 0.333 N 0.939 Using tripeptides from previous cycle as seeds Z: 6 3.945 1.527 0.878 0.332 0.800 0.600 CA 0.925 6 residues pruned to eliminate duplicates Z: 11 8.778 1.977 0.262 0.359 1.000 0.600 CA 1.295 11 residues pruned to eliminate duplicates Z: 12 9.074 1.827 0.613 0.300 0.909 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 14 12.846 1.995 0.795 0.362 0.923 0.538 CB 1.251 14 residues pruned to eliminate duplicates Z: 6 3.497 1.380 0.628 0.351 0.800 0.400 CA 1.022 6 residues pruned to eliminate duplicates Z: 10 9.847 1.696 0.779 0.483 1.000 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 10 11.234 1.767 1.096 0.511 0.889 0.778 CB 1.125 10 residues pruned to eliminate duplicates 6 0.914 1.692 0.586 0.213 0.200 0.000 CA 1.068 ? Z: 6 5.301 1.412 0.578 0.454 1.000 0.800 CA 1.115 6 residues pruned to eliminate duplicates Z: 7 6.633 1.708 0.495 0.622 0.833 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 6 9.771 1.774 0.544 0.788 1.000 0.800 CB 1.238 7 residues pruned to eliminate duplicates Z: 6 3.953 1.708 0.513 0.243 0.800 0.400 CA 1.151 6 residues pruned to eliminate duplicates Z: 12 7.471 1.818 0.269 0.353 1.000 0.545 CB 1.145 12 residues pruned to eliminate duplicates Z: 11 7.545 1.882 0.343 0.437 0.900 0.600 CB 1.120 11 residues pruned to eliminate duplicates Z: 12 9.040 1.791 0.538 0.486 0.818 0.636 CA 1.226 12 residues pruned to eliminate duplicates Z: 23 10.328 1.818 0.280 0.425 0.818 0.500 CB 1.250 22 residues pruned to eliminate duplicates Z: 6 2.800 1.436 0.514 0.434 1.000 1.000 CB 0.617 6 residues pruned to eliminate duplicates Z: 7 8.871 1.831 0.885 0.592 0.833 0.667 CB 1.153 7 residues pruned to eliminate duplicates Z: 18 9.574 1.763 0.685 0.455 0.765 0.588 CB 1.070 17 residues pruned to eliminate duplicates Z: 7 4.802 1.456 0.509 0.435 1.000 0.667 CA 0.954 7 residues pruned to eliminate duplicates Z: 7 6.992 2.075 0.497 0.536 0.833 0.833 CB 1.064 7 residues pruned to eliminate duplicates Z: 23 8.030 1.782 0.435 0.420 0.773 0.455 CB 0.942 23 residues pruned to eliminate duplicates Z: 22 11.550 1.682 0.840 0.427 0.857 0.429 CB 1.025 22 residues pruned to eliminate duplicates Z: 18 15.765 1.782 0.705 0.567 0.882 0.706 CA 1.337 18 residues pruned to eliminate duplicates Z: 17 13.215 1.842 0.769 0.465 0.812 0.562 CB 1.293 17 residues pruned to eliminate duplicates Z: 29 19.355 1.832 0.728 0.426 0.929 0.393 CA 1.343 29 residues pruned to eliminate duplicates Z: 27 20.580 1.951 0.751 0.425 0.923 0.423 CA 1.384 27 residues pruned to eliminate duplicates Z: 32 17.676 1.811 0.715 0.436 0.935 0.484 CA 1.168 32 residues pruned to eliminate duplicates Z: 28 20.591 1.908 0.739 0.451 0.926 0.519 CA 1.356 28 residues pruned to eliminate duplicates Z: 23 24.087 2.003 0.737 0.558 0.955 0.636 CB 1.461 23 residues pruned to eliminate duplicates Z: 27 19.494 1.904 0.744 0.456 0.923 0.423 CA 1.305 27 residues pruned to eliminate duplicates Z: 17 12.545 1.785 0.660 0.496 0.875 0.500 CB 1.215 17 residues pruned to eliminate duplicates Z: 30 18.665 1.883 0.787 0.401 0.862 0.517 CA 1.325 30 residues pruned to eliminate duplicates Z: 16 13.610 1.796 0.877 0.423 0.867 0.400 CB 1.302 16 residues pruned to eliminate duplicates Z: 27 19.092 1.914 0.643 0.433 0.962 0.462 CB 1.327 27 residues pruned to eliminate duplicates Z: 26 21.357 1.964 0.663 0.481 0.960 0.520 CA 1.388 26 residues pruned to eliminate duplicates Z: 26 23.830 1.968 0.779 0.531 0.960 0.680 CB 1.376 26 residues pruned to eliminate duplicates Z: 25 17.496 1.986 0.665 0.501 0.875 0.500 CB 1.233 25 residues pruned to eliminate duplicates Z: 10 12.836 2.060 0.449 0.571 1.000 0.667 CA 1.339 10 residues pruned to eliminate duplicates Z: 17 12.393 1.932 0.368 0.423 0.875 0.500 CB 1.452 17 residues pruned to eliminate duplicates Z: 26 18.988 1.975 0.520 0.479 0.920 0.560 CA 1.405 26 residues pruned to eliminate duplicates Z: 26 24.657 1.972 0.738 0.520 1.000 0.520 CA 1.411 26 residues pruned to eliminate duplicates Z: 11 9.217 1.984 0.391 0.445 0.800 0.600 CA 1.397 11 residues pruned to eliminate duplicates Z: 17 14.323 1.917 0.773 0.416 0.938 0.500 CB 1.226 18 residues pruned to eliminate duplicates Z: 8 8.556 1.671 0.862 0.429 0.857 0.429 CB 1.306 8 residues pruned to eliminate duplicates Z: 6 2.119 1.639 0.005 0.463 0.800 0.400 CB 0.747 5 residues pruned to eliminate duplicates Z: 8 5.705 1.397 0.413 0.583 1.000 0.571 C 1.009 Z: 6 5.466 1.615 0.677 0.429 1.000 0.800 CB 0.972 6 residues pruned to eliminate duplicates Z: 27 13.618 2.012 0.531 0.301 0.885 0.500 CB 1.224 30 residues pruned to eliminate duplicates Z: 10 10.961 2.014 0.733 0.295 0.889 0.556 CA 1.481 10 residues pruned to eliminate duplicates Z: 10 9.356 1.917 0.702 0.324 0.889 0.444 CB 1.306 10 residues pruned to eliminate duplicates Z: 11 9.103 1.974 0.559 0.370 0.800 0.600 CB 1.344 11 residues pruned to eliminate duplicates Z: 13 10.820 1.994 0.612 0.407 1.000 0.833 CB 1.072 13 residues pruned to eliminate duplicates Z: 15 8.839 1.902 0.518 0.335 0.786 0.500 CB 1.247 15 residues pruned to eliminate duplicates Z: 13 9.202 1.908 0.494 0.376 0.833 0.750 CB 1.276 13 residues pruned to eliminate duplicates Z: 14 10.559 1.933 0.556 0.416 0.923 0.462 CB 1.152 14 residues pruned to eliminate duplicates Z: 12 9.969 1.859 0.618 0.432 0.818 0.364 CA 1.311 15 residues pruned to eliminate duplicates Z: 6 3.229 1.333 1.057 0.237 0.800 0.400 C 0.893 6 residues pruned to eliminate duplicates Z: 24 12.688 1.875 0.669 0.330 0.826 0.652 CB 1.233 23 residues pruned to eliminate duplicates Z: 7 5.566 1.584 0.782 0.355 0.833 0.500 CA 1.130 Z: 7 2.924 1.701 0.432 0.153 0.667 0.167 CB 1.127 7 residues pruned to eliminate duplicates Z: 19 20.217 2.122 0.716 0.497 1.000 0.722 CB 1.312 19 residues pruned to eliminate duplicates Z: 26 15.900 2.078 0.580 0.358 0.840 0.560 CB 1.345 26 residues pruned to eliminate duplicates Z: 31 17.208 1.990 0.660 0.445 0.833 0.633 CB 1.207 31 residues pruned to eliminate duplicates Z: 22 19.120 2.095 0.746 0.469 0.905 0.667 CB 1.301 22 residues pruned to eliminate duplicates Z: 21 21.517 2.173 0.688 0.507 0.950 0.650 CB 1.371 21 residues pruned to eliminate duplicates Z: 24 19.446 2.076 0.724 0.454 0.957 0.696 CB 1.242 24 residues pruned to eliminate duplicates Z: 26 19.583 1.991 0.729 0.485 0.960 0.640 CB 1.203 26 residues pruned to eliminate duplicates Z: 23 22.523 2.045 0.781 0.492 0.955 0.773 CB 1.392 23 residues pruned to eliminate duplicates Z: 29 25.776 2.114 0.763 0.544 0.929 0.714 CB 1.348 29 residues pruned to eliminate duplicates Z: 21 20.323 2.125 0.970 0.493 0.850 0.800 CB 1.286 21 residues pruned to eliminate duplicates Z: 24 22.022 2.020 1.070 0.480 0.957 0.739 CB 1.172 24 residues pruned to eliminate duplicates Z: 41 21.283 2.064 0.771 0.475 0.825 0.625 CB 1.144 41 residues pruned to eliminate duplicates Z: 25 17.638 2.038 0.665 0.458 0.917 0.667 CB 1.209 25 residues pruned to eliminate duplicates Z: 42 22.840 1.988 0.729 0.468 0.854 0.634 CB 1.256 42 residues pruned to eliminate duplicates Z: 45 24.164 2.056 0.628 0.446 0.932 0.659 CB 1.235 45 residues pruned to eliminate duplicates Z: 26 21.493 2.017 0.851 0.576 0.840 0.560 CB 1.274 26 residues pruned to eliminate duplicates Z: 31 24.981 2.122 0.723 0.532 0.933 0.633 CB 1.295 31 residues pruned to eliminate duplicates Z: 32 18.404 2.011 0.690 0.409 0.903 0.581 CB 1.184 32 residues pruned to eliminate duplicates Z: 48 27.236 2.068 0.701 0.449 0.915 0.638 CB 1.302 21 residues pruned to eliminate duplicates Z: 6 4.202 1.617 0.535 0.337 0.800 0.600 CA 1.130 6 residues pruned to eliminate duplicates Z: 11 12.057 1.952 0.945 0.596 0.800 0.700 CB 1.145 11 residues pruned to eliminate duplicates Z: 18 8.710 1.917 0.336 0.374 0.824 0.471 CB 1.146 18 residues pruned to eliminate duplicates Z: 30 18.662 2.054 0.600 0.452 0.931 0.655 CB 1.189 30 residues pruned to eliminate duplicates Z: 39 21.113 2.051 0.472 0.400 0.921 0.579 CB 1.368 39 residues pruned to eliminate duplicates Z: 47 24.527 2.073 0.594 0.453 0.870 0.587 CB 1.321 47 residues pruned to eliminate duplicates Z: 24 16.697 2.099 0.290 0.436 0.957 0.435 CB 1.437 24 residues pruned to eliminate duplicates Z: 58 24.649 2.010 0.654 0.401 0.877 0.596 CB 1.242 58 residues pruned to eliminate duplicates Z: 7 6.735 1.564 0.720 0.426 1.000 0.667 CB 1.104 Z: 7 3.803 1.362 0.682 0.340 0.833 0.500 CB 0.968 Z: 6 7.698 1.666 1.312 0.383 1.000 0.600 CB 1.012 13 residues pruned to eliminate duplicates Z: 15 12.978 2.011 0.744 0.380 0.929 0.429 CB 1.210 22 residues pruned to eliminate duplicates Z: 6 10.339 1.753 1.078 0.449 1.000 0.800 CA 1.337 5 residues pruned to eliminate duplicates Z: 6 2.636 1.647 0.238 0.283 0.600 0.400 C 1.231 6 residues pruned to eliminate duplicates Z: 14 10.434 1.856 0.531 0.434 0.923 0.615 CA 1.181 14 residues pruned to eliminate duplicates Z: 13 6.972 1.778 0.522 0.335 0.750 0.583 CA 1.187 13 residues pruned to eliminate duplicates Z: 14 8.535 1.919 0.366 0.418 0.769 0.538 CA 1.279 14 residues pruned to eliminate duplicates Z: 17 11.177 1.829 0.680 0.444 0.875 0.500 CA 1.101 17 residues pruned to eliminate duplicates Z: 14 9.081 1.880 0.518 0.417 0.846 0.615 CA 1.138 14 residues pruned to eliminate duplicates Z: 24 16.005 1.910 0.692 0.484 0.826 0.609 CA 1.271 24 residues pruned to eliminate duplicates Z: 21 17.837 1.980 0.867 0.506 0.850 0.600 CB 1.262 21 residues pruned to eliminate duplicates Z: 21 15.604 1.944 0.810 0.476 0.800 0.600 CA 1.270 21 residues pruned to eliminate duplicates Z: 22 15.684 1.922 0.692 0.489 0.810 0.571 CA 1.314 22 residues pruned to eliminate duplicates Z: 12 10.344 1.790 0.734 0.544 0.818 0.636 CA 1.176 12 residues pruned to eliminate duplicates Z: 10 10.600 2.028 0.611 0.547 0.778 0.667 CA 1.328 10 residues pruned to eliminate duplicates Z: 13 10.316 1.789 0.897 0.493 0.667 0.500 CA 1.325 13 residues pruned to eliminate duplicates Z: 10 17.825 1.958 1.055 0.615 0.889 0.667 CB 1.490 10 residues pruned to eliminate duplicates Z: 13 16.018 1.818 0.760 0.586 1.000 0.667 CA 1.331 13 residues pruned to eliminate duplicates Z: 31 22.653 1.929 0.902 0.530 0.867 0.733 CB 1.263 31 residues pruned to eliminate duplicates Z: 20 25.615 1.998 1.101 0.633 0.895 0.737 CB 1.381 20 residues pruned to eliminate duplicates Z: 19 19.085 1.957 0.923 0.541 0.889 0.667 CB 1.291 19 residues pruned to eliminate duplicates Z: 19 12.393 1.631 0.817 0.548 0.944 0.667 CB 0.996 19 residues pruned to eliminate duplicates Z: 20 22.073 1.986 0.908 0.584 0.895 0.684 CB 1.378 20 residues pruned to eliminate duplicates Z: 17 20.053 1.885 0.936 0.504 0.938 0.625 CB 1.459 17 residues pruned to eliminate duplicates Z: 10 12.235 2.000 0.812 0.581 0.889 0.667 CB 1.171 10 residues pruned to eliminate duplicates Z: 12 11.009 1.898 0.617 0.543 0.818 0.727 CB 1.267 12 residues pruned to eliminate duplicates Z: 11 14.636 1.881 1.219 0.676 0.800 0.800 CB 1.179 11 residues pruned to eliminate duplicates Z: 20 17.559 1.833 0.905 0.525 0.895 0.632 CB 1.258 19 residues pruned to eliminate duplicates Z: 7 4.436 1.404 0.469 0.452 1.000 0.667 CA 0.922 7 residues pruned to eliminate duplicates Z: 18 18.232 2.033 0.689 0.581 1.000 0.706 CB 1.191 18 residues pruned to eliminate duplicates Z: 20 15.280 1.925 0.641 0.571 0.947 0.737 CB 1.094 20 residues pruned to eliminate duplicates Z: 21 14.740 1.933 0.458 0.565 1.000 0.750 CB 1.098 21 residues pruned to eliminate duplicates Z: 18 18.329 2.057 0.506 0.589 1.000 0.765 CB 1.317 19 residues pruned to eliminate duplicates Z: 6 3.791 1.348 1.030 0.379 0.800 0.800 C 0.881 Z: 20 15.923 1.958 0.565 0.586 0.895 0.737 CB 1.227 20 residues pruned to eliminate duplicates Z: 19 18.143 1.965 0.573 0.621 0.944 0.833 CB 1.307 19 residues pruned to eliminate duplicates Z: 34 15.117 2.007 0.441 0.350 0.818 0.636 CB 1.309 34 residues pruned to eliminate duplicates Z: 30 16.951 2.012 0.417 0.379 0.828 0.586 CB 1.518 30 residues pruned to eliminate duplicates Z: 41 16.750 2.044 0.374 0.356 0.875 0.600 CB 1.259 39 residues pruned to eliminate duplicates Z: 6 5.206 1.966 0.272 0.383 1.000 0.800 CA 1.054 6 residues pruned to eliminate duplicates Z: 17 9.358 2.037 0.319 0.341 0.750 0.562 CB 1.380 17 residues pruned to eliminate duplicates Z: 20 15.300 2.115 0.632 0.402 0.842 0.737 CB 1.339 20 residues pruned to eliminate duplicates Z: 14 8.823 1.977 0.262 0.487 0.923 0.769 CB 1.077 14 residues pruned to eliminate duplicates Z: 14 7.734 1.952 0.235 0.348 1.000 0.769 CB 1.049 14 residues pruned to eliminate duplicates Z: 27 11.570 1.917 0.210 0.399 0.962 0.577 CB 1.132 27 residues pruned to eliminate duplicates Z: 34 20.711 2.074 0.660 0.383 0.788 0.667 CB 1.505 34 residues pruned to eliminate duplicates Z: 44 19.575 2.002 0.593 0.371 0.837 0.581 CB 1.283 34 residues pruned to eliminate duplicates Z: 6 2.044 1.545 0.392 0.400 1.000 0.800 CA 0.473 6 residues pruned to eliminate duplicates Z: 33 17.705 2.057 0.492 0.347 0.844 0.594 CB 1.427 37 residues pruned to eliminate duplicates Z: 6 5.442 1.695 0.707 0.487 0.800 0.600 CA 1.065 6 residues pruned to eliminate duplicates Z: 34 17.317 1.965 0.619 0.413 0.879 0.636 CB 1.181 33 residues pruned to eliminate duplicates Z: 6 3.590 1.747 0.760 0.273 0.800 0.400 CA 0.845 6 residues pruned to eliminate duplicates Z: 40 21.228 2.055 0.566 0.409 0.872 0.692 CB 1.333 40 residues pruned to eliminate duplicates 257 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 17 D: 6 E: 32 F: 40 G: 59 H: 40 I: 27 J: 19 CC for partial structure against native data = 31.53 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.346, Connect. = 0.648 for dens.mod. cycle 1 = 0.320, Contrast = 0.395, Connect. = 0.671 for dens.mod. cycle 2 = 0.321, Contrast = 0.493, Connect. = 0.738 for dens.mod. cycle 3 = 0.321, Contrast = 0.488, Connect. = 0.738 for dens.mod. cycle 4 = 0.322, Contrast = 0.495, Connect. = 0.741 for dens.mod. cycle 5 = 0.321, Contrast = 0.494, Connect. = 0.742 for dens.mod. cycle 6 = 0.322, Contrast = 0.498, Connect. = 0.744 for dens.mod. cycle 7 = 0.322, Contrast = 0.499, Connect. = 0.744 for dens.mod. cycle 8 = 0.322, Contrast = 0.501, Connect. = 0.746 for dens.mod. cycle 9 = 0.322, Contrast = 0.502, Connect. = 0.747 for dens.mod. cycle 10 TimeTaking 85.07