null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:00:35 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: ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.ins Phases from ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.phi Native data from ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.hkl Listing output to ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.lst Phases output to ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.phs Poly-Ala trace output to ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 2 Allowed origin shift code: 5 16883 Reflections read from file ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.phi 16883 Reflections read from file ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.hkl 16883 Unique data, highest resolution = 2.581 Angstroms Anisotropic scaling: intensities multiplied by -0.000709h^2 -0.000014k^2 +0.004473l^2 +0.000000kl +0.000000hl +0.000000hk 81 Reflections with d > 2.781 and 0 in range 2.781 > d > 2.581 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 31 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.743 = 0.241, Contrast = 0.128, Connect. = 0.525 for dens.mod. cycle 1 = 0.257, Contrast = 0.309, Connect. = 0.555 for dens.mod. cycle 2 = 0.272, Contrast = 0.475, Connect. = 0.643 for dens.mod. cycle 3 = 0.287, Contrast = 0.562, Connect. = 0.678 for dens.mod. cycle 4 = 0.299, Contrast = 0.613, Connect. = 0.695 for dens.mod. cycle 5 = 0.300, Contrast = 0.645, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.677, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1242 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.409 1.708 0.616 0.652 0.900 0.700 CB 1.261 B: 7 13.428 1.879 0.813 0.875 1.000 0.833 CB 1.170 C: 15 11.272 1.712 0.353 0.888 0.929 0.714 CB 1.009 9 residues pruned to eliminate duplicates D: 13 13.079 1.751 0.642 0.898 0.917 0.833 CB 1.025 8 residues pruned to eliminate duplicates E: 8 7.410 1.851 0.676 0.811 0.857 0.857 CB 0.804 F: 10 12.009 1.762 0.603 0.908 0.889 0.889 CB 1.132 10 residues pruned to eliminate duplicates 6 1.156 1.238 0.046 0.277 0.600 0.600 CB 0.856 ? G: 18 11.234 1.669 0.497 0.487 0.765 0.529 CB 1.446 11 residues pruned to eliminate duplicates H: 11 11.553 1.820 0.707 0.892 1.000 0.800 CB 0.845 8 residues pruned to eliminate duplicates I: 8 2.970 1.604 0.170 0.358 0.714 0.429 CB 0.976 J: 11 5.705 1.711 0.133 0.380 0.800 0.500 CB 1.322 K: 9 8.749 1.781 0.573 0.703 0.875 0.625 CB 1.049 L: 7 4.361 1.563 0.462 0.249 1.000 0.833 CB 1.040 M: 16 7.218 1.683 0.080 0.370 0.867 0.333 CB 1.360 N: 17 16.713 1.662 0.752 0.882 1.000 0.812 CB 1.038 18 residues pruned to eliminate duplicates O: 16 9.883 1.719 0.333 0.842 1.000 0.733 CB 0.830 11 residues pruned to eliminate duplicates P: 10 11.113 1.876 0.689 0.891 0.889 0.333 CB 0.946 15 residues pruned to eliminate duplicates Q: 6 6.059 1.917 0.066 0.651 0.800 0.600 CB 1.440 R: 18 10.773 1.672 0.406 0.464 0.824 0.471 CB 1.400 26 residues pruned to eliminate duplicates S: 12 10.117 1.593 0.371 0.779 0.909 0.364 CB 1.201 T: 15 12.763 1.777 0.617 0.855 0.857 0.571 CB 1.022 10 residues pruned to eliminate duplicates U: 11 8.090 1.556 0.497 0.435 0.900 0.400 CB 1.305 V: 11 13.887 1.609 0.773 0.824 0.900 0.800 CA 1.292 8 residues pruned to eliminate duplicates 7 1.996 1.503 0.276 0.246 0.500 0.500 N 1.139 ? W: 7 3.810 1.563 0.177 0.392 0.833 0.667 CB 1.137 X: 13 9.950 1.614 0.610 0.597 0.833 0.583 O 1.210 Y: 13 8.346 1.585 0.338 0.683 0.833 0.417 CB 1.153 9 residues pruned to eliminate duplicates Z: 7 6.211 1.634 0.444 0.539 1.000 0.500 CB 1.034 Z: 12 10.714 1.713 0.667 0.581 0.909 0.818 CB 1.151 Z: 23 14.947 1.707 0.642 0.484 0.909 0.591 CB 1.272 7 residues pruned to eliminate duplicates Z: 8 2.462 1.497 0.125 0.374 1.000 0.571 CB 0.632 Z: 15 17.718 1.644 0.879 0.861 1.000 0.714 CB 1.126 Z: 6 9.179 1.687 0.603 0.635 1.000 0.400 CB 1.337 Z: 14 14.853 1.723 0.660 0.831 1.000 0.846 CB 1.082 15 residues pruned to eliminate duplicates Z: 9 4.025 1.498 0.592 0.275 0.750 0.375 CB 1.026 Z: 9 9.735 1.685 0.552 0.663 1.000 0.750 CB 1.132 9 residues pruned to eliminate duplicates Z: 19 13.727 1.728 0.716 0.569 0.944 0.611 CB 1.081 9 residues pruned to eliminate duplicates Z: 6 4.323 1.465 0.421 0.418 0.800 0.400 CB 1.265 Z: 19 9.516 1.732 0.520 0.317 0.778 0.556 CB 1.342 17 residues pruned to eliminate duplicates Z: 9 5.260 1.555 0.663 0.407 0.750 0.125 CB 1.057 6 residues pruned to eliminate duplicates Z: 11 9.620 1.702 0.618 0.564 0.900 0.500 CB 1.153 11 residues pruned to eliminate duplicates Z: 7 13.470 1.718 0.552 0.809 1.000 1.000 CB 1.576 7 residues pruned to eliminate duplicates Z: 17 4.724 1.477 0.344 0.286 0.625 0.375 CB 1.211 Z: 6 3.005 1.467 0.823 0.352 0.600 0.600 CB 0.983 Z: 9 10.195 1.544 0.548 0.840 1.000 0.875 O 1.126 7 residues pruned to eliminate duplicates Z: 11 9.518 1.627 0.634 0.669 0.800 0.500 CB 1.211 11 residues pruned to eliminate duplicates Z: 12 7.106 1.655 0.521 0.421 0.818 0.455 CB 1.129 Z: 7 3.805 1.598 0.470 0.443 0.667 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 9 12.514 1.779 0.797 0.639 0.875 0.625 CB 1.389 38 residues pruned to eliminate duplicates Z: 11 10.426 1.651 0.683 0.828 0.900 0.800 CB 0.993 11 residues pruned to eliminate duplicates Z: 6 2.700 1.130 0.517 0.522 0.800 0.600 O 0.862 Z: 7 4.505 1.272 0.853 0.662 0.833 0.500 N 0.806 Z: 10 5.764 1.500 0.230 0.574 0.889 0.556 CB 1.091 Z: 23 10.103 1.558 0.532 0.433 0.818 0.545 CB 1.182 12 residues pruned to eliminate duplicates Z: 8 3.331 1.667 0.317 0.434 0.714 0.429 CB 0.860 Z: 14 6.664 1.654 0.560 0.466 0.692 0.385 CB 1.071 14 residues pruned to eliminate duplicates Z: 6 3.472 1.501 0.525 0.817 0.800 0.600 CB 0.644 Z: 7 8.474 1.481 0.743 0.773 1.000 0.833 CB 1.054 Z: 7 6.382 1.515 0.738 0.820 1.000 0.833 CB 0.750 7 residues pruned to eliminate duplicates Z: 12 10.705 1.417 0.620 0.874 1.000 0.909 O 1.023 9 residues pruned to eliminate duplicates Z: 8 3.867 1.474 0.204 0.288 1.000 0.429 CB 1.045 8 residues pruned to eliminate duplicates Z: 7 5.959 1.559 0.587 0.526 1.000 0.667 CB 0.958 Z: 14 15.514 1.784 0.791 0.902 1.000 0.846 CB 0.960 Z: 12 9.510 1.453 0.626 0.838 1.000 0.727 O 0.907 Z: 15 13.468 1.758 0.605 0.898 1.000 0.929 CB 0.913 16 residues pruned to eliminate duplicates Z: 7 2.038 1.608 0.321 0.174 0.667 0.333 CB 0.872 Z: 8 7.703 1.671 0.614 0.581 0.857 0.571 CB 1.165 Z: 15 9.958 1.624 0.511 0.421 0.857 0.714 CB 1.374 3 residues pruned to eliminate duplicates Z: 6 7.685 1.952 0.784 0.668 1.000 0.600 CB 0.845 Z: 9 4.075 1.567 0.281 0.314 0.875 0.625 CB 1.008 5 residues pruned to eliminate duplicates Z: 10 3.757 1.502 0.637 0.366 0.667 0.444 CB 0.882 10 residues pruned to eliminate duplicates Z: 8 2.926 1.595 0.221 0.352 0.571 0.286 N 1.166 Z: 13 5.718 1.594 0.715 0.353 0.667 0.417 CB 1.062 Z: 10 11.285 1.769 0.833 0.608 0.889 0.667 CB 1.178 9 residues pruned to eliminate duplicates Z: 18 13.653 1.662 0.509 0.846 0.882 0.529 CB 1.112 18 residues pruned to eliminate duplicates Z: 12 9.950 1.819 0.386 0.557 1.000 0.727 CB 1.126 12 residues pruned to eliminate duplicates Z: 6 12.105 1.644 0.899 0.870 1.000 1.000 N 1.266 13 residues pruned to eliminate duplicates Z: 6 2.561 1.423 0.506 0.696 0.800 0.600 O 0.559 6 residues pruned to eliminate duplicates Z: 6 3.243 1.530 0.795 0.838 0.600 0.600 CB 0.658 Z: 10 20.535 1.779 0.951 0.768 1.000 1.000 N 1.556 13 residues pruned to eliminate duplicates Z: 9 3.782 1.448 0.144 0.418 0.875 0.375 O 1.004 Z: 7 4.958 1.356 0.557 0.616 1.000 0.500 N 0.859 10 residues pruned to eliminate duplicates Z: 7 2.021 1.460 -0.028 0.494 0.833 0.500 CB 0.702 Z: 9 7.584 1.586 0.697 0.462 0.750 0.625 O 1.381 9 residues pruned to eliminate duplicates Z: 9 11.641 1.746 0.672 0.626 1.000 0.750 CB 1.253 9 residues pruned to eliminate duplicates Z: 8 4.178 1.508 0.573 0.350 0.714 0.429 CB 1.096 6 1.267 1.206 0.770 0.145 0.600 0.200 CB 0.685 ? Z: 18 11.730 1.708 0.698 0.824 0.882 0.706 CB 0.840 15 residues pruned to eliminate duplicates Z: 7 2.135 1.566 0.635 0.095 0.667 0.333 CB 0.858 Z: 10 4.431 1.401 0.754 0.400 0.667 0.444 CB 1.001 Z: 8 10.218 1.392 0.994 0.773 1.000 0.714 CB 1.093 6 residues pruned to eliminate duplicates 6 1.752 1.240 0.462 0.398 0.600 0.400 CB 0.802 ? Z: 8 12.283 1.650 1.138 0.842 1.000 0.571 CB 0.981 7 residues pruned to eliminate duplicates Z: 9 7.821 1.552 0.407 0.590 0.875 0.750 O 1.329 9 residues pruned to eliminate duplicates Z: 8 4.388 1.499 0.718 0.801 0.857 0.571 CB 0.578 7 residues pruned to eliminate duplicates Z: 8 5.512 1.626 0.332 0.845 1.000 0.857 CB 0.715 6 residues pruned to eliminate duplicates Z: 14 4.893 1.676 0.455 0.251 0.615 0.385 CB 1.204 14 residues pruned to eliminate duplicates Z: 6 7.102 1.666 0.692 0.493 1.000 0.600 CB 1.135 6 residues pruned to eliminate duplicates Z: 6 5.725 1.616 0.957 0.458 0.800 0.200 O 1.057 Z: 10 11.898 1.540 0.705 0.793 1.000 0.889 CB 1.168 10 residues pruned to eliminate duplicates Z: 6 2.404 1.543 0.967 0.427 0.600 0.400 CB 0.637 Z: 8 6.906 1.658 0.031 0.799 1.000 0.714 CB 1.175 8 residues pruned to eliminate duplicates Z: 8 5.386 1.393 0.389 0.820 0.857 0.857 CB 0.930 8 residues pruned to eliminate duplicates Z: 12 7.101 1.661 0.729 0.469 0.727 0.455 CB 1.058 Z: 15 20.161 1.731 0.768 0.905 1.000 0.929 CB 1.252 14 residues pruned to eliminate duplicates Z: 6 4.276 1.575 0.372 0.533 0.800 0.800 O 1.071 Z: 9 6.037 1.520 0.308 0.460 1.000 0.625 CB 1.118 Z: 12 7.896 1.575 0.581 0.500 0.909 0.727 CB 1.051 19 residues pruned to eliminate duplicates Z: 8 5.538 1.629 0.452 0.391 0.857 0.286 O 1.158 Z: 14 12.375 1.659 0.502 0.798 0.923 0.462 O 1.149 14 residues pruned to eliminate duplicates Z: 11 3.036 1.454 0.214 0.423 0.900 0.200 CB 0.655 11 residues pruned to eliminate duplicates Z: 8 3.276 1.597 0.233 0.225 0.857 0.429 CB 1.012 Z: 7 2.477 1.519 0.249 0.303 0.833 0.667 CB 0.797 Z: 10 7.570 1.424 0.996 0.598 0.778 0.778 CB 1.040 10 residues pruned to eliminate duplicates Z: 6 7.125 1.745 0.388 0.613 1.000 0.400 CB 1.182 6 1.833 1.367 0.241 0.383 1.000 0.400 CB 0.547 ? Z: 11 8.692 1.621 0.323 0.422 1.000 0.400 O 1.390 11 residues pruned to eliminate duplicates Z: 10 4.452 1.553 0.273 0.538 0.778 0.444 CB 0.930 Z: 6 2.927 1.697 0.101 0.568 0.600 0.400 O 1.093 Z: 17 13.671 1.741 0.551 0.873 0.938 0.750 CB 0.983 18 residues pruned to eliminate duplicates Z: 8 4.085 1.606 0.559 0.468 0.714 0.429 CB 0.892 8 residues pruned to eliminate duplicates Z: 11 5.016 1.544 0.127 0.415 0.800 0.400 CB 1.245 11 residues pruned to eliminate duplicates Z: 6 8.851 1.645 1.119 0.782 0.800 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 7 3.984 1.544 0.184 0.535 0.833 0.667 N 1.031 Z: 12 10.065 1.573 0.644 0.836 1.000 0.727 CB 0.879 8 residues pruned to eliminate duplicates Z: 19 12.448 1.701 0.578 0.476 1.000 0.556 CB 1.120 19 residues pruned to eliminate duplicates 251 residues left after pruning, divided into chains as follows: A: 27 B: 19 C: 10 D: 14 E: 23 F: 11 G: 31 H: 16 I: 7 J: 19 K: 27 L: 10 M: 13 N: 24 CC for partial structure against native data = 34.43 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.633, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.742, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.752, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.763, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.763, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.766, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.764, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.764, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.762, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1162 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 20.941 1.873 0.303 0.910 1.000 0.824 CB 1.476 B: 14 19.781 2.071 0.187 0.899 1.000 0.692 CB 1.595 C: 20 14.942 1.936 0.549 0.539 0.842 0.579 CB 1.306 D: 12 15.714 1.769 0.812 0.919 1.000 0.909 CB 1.042 E: 16 25.930 2.020 0.601 0.907 1.000 0.933 CB 1.471 14 residues pruned to eliminate duplicates F: 14 20.169 1.866 0.920 0.901 0.923 0.846 CB 1.207 11 residues pruned to eliminate duplicates G: 16 17.818 1.797 0.739 0.897 0.800 0.533 CB 1.317 14 residues pruned to eliminate duplicates H: 6 9.085 2.030 0.871 0.478 0.800 0.400 CB 1.367 6 residues pruned to eliminate duplicates I: 15 22.928 2.058 0.595 0.894 1.000 0.786 CB 1.340 15 residues pruned to eliminate duplicates J: 15 10.357 1.943 0.395 0.432 0.857 0.500 CB 1.278 15 residues pruned to eliminate duplicates K: 16 20.306 1.875 0.499 0.868 0.933 0.867 CB 1.461 16 residues pruned to eliminate duplicates L: 15 27.559 1.900 0.937 0.907 1.000 0.714 CB 1.422 14 residues pruned to eliminate duplicates M: 14 10.833 1.773 0.483 0.522 0.846 0.615 CB 1.321 N: 19 14.728 1.996 0.459 0.465 0.944 0.389 CB 1.307 O: 9 8.506 1.874 0.410 0.538 0.875 0.500 CB 1.253 9 residues pruned to eliminate duplicates P: 19 22.246 1.827 0.612 0.929 1.000 0.667 CB 1.246 18 residues pruned to eliminate duplicates Q: 6 7.352 1.675 0.702 0.488 1.000 0.800 CB 1.167 R: 17 15.776 1.924 0.613 0.810 0.875 0.625 CB 1.109 S: 16 25.011 1.980 0.338 0.940 1.000 1.000 CB 1.693 16 residues pruned to eliminate duplicates T: 12 5.783 1.787 0.552 0.323 0.727 0.364 CB 1.051 U: 19 17.108 1.734 0.508 0.868 0.944 0.722 CB 1.194 V: 15 29.108 1.930 0.847 0.882 1.000 0.786 N 1.580 15 residues pruned to eliminate duplicates W: 18 19.224 1.853 0.381 0.917 0.941 0.824 CB 1.366 18 residues pruned to eliminate duplicates X: 13 10.334 1.846 0.455 0.788 0.750 0.500 CB 1.150 Y: 16 24.010 1.984 0.604 0.924 1.000 1.000 CB 1.368 16 residues pruned to eliminate duplicates Z: 10 7.442 1.835 0.388 0.486 0.778 0.444 CB 1.269 Z: 12 10.637 1.833 0.339 0.590 0.818 0.636 CB 1.465 12 residues pruned to eliminate duplicates Z: 13 8.894 1.582 0.620 0.782 0.833 0.667 CB 0.938 Z: 10 11.964 1.741 0.535 0.837 0.889 0.778 CB 1.256 10 residues pruned to eliminate duplicates Z: 20 16.350 1.752 0.568 0.831 0.842 0.579 CB 1.218 20 residues pruned to eliminate duplicates Z: 6 4.401 1.755 0.008 0.733 1.000 0.600 CB 0.902 Z: 15 33.492 1.999 0.967 0.942 1.000 1.000 CB 1.578 15 residues pruned to eliminate duplicates Z: 12 15.455 1.809 0.903 0.565 0.909 0.727 CB 1.398 12 residues pruned to eliminate duplicates Z: 10 9.790 1.769 0.464 0.608 0.778 0.667 CB 1.462 Z: 14 13.200 1.743 0.709 0.615 0.846 0.692 CB 1.302 14 residues pruned to eliminate duplicates Z: 10 16.538 1.955 0.604 0.853 1.000 0.778 CB 1.300 13 residues pruned to eliminate duplicates Z: 20 16.292 1.655 0.462 0.900 1.000 0.684 CB 1.103 20 residues pruned to eliminate duplicates Z: 16 18.278 1.920 0.412 0.906 1.000 0.933 CB 1.238 16 residues pruned to eliminate duplicates Z: 11 6.983 1.895 0.317 0.367 0.900 0.500 CB 1.134 Z: 10 13.797 1.901 0.765 0.641 0.889 0.778 CB 1.352 Z: 12 11.711 1.640 0.355 0.873 1.000 0.818 CB 1.157 Z: 11 12.451 1.877 0.710 0.784 0.900 0.500 CB 1.062 11 residues pruned to eliminate duplicates Z: 16 28.646 2.025 0.625 0.916 1.000 1.000 CB 1.587 16 residues pruned to eliminate duplicates Z: 10 9.752 1.855 0.144 0.681 0.889 0.778 CB 1.459 6 residues pruned to eliminate duplicates Z: 18 18.970 2.050 0.648 0.489 0.882 0.529 CB 1.560 19 residues pruned to eliminate duplicates Z: 13 17.782 1.933 0.707 0.619 1.000 0.583 CB 1.390 10 residues pruned to eliminate duplicates Z: 15 26.777 1.989 0.594 0.938 1.000 1.000 CB 1.570 15 residues pruned to eliminate duplicates Z: 25 15.585 1.813 0.589 0.622 0.792 0.667 CB 1.244 25 residues pruned to eliminate duplicates Z: 14 10.935 1.924 0.423 0.428 0.846 0.615 CB 1.411 14 residues pruned to eliminate duplicates Z: 9 21.305 1.942 0.723 0.859 1.000 0.875 CB 1.656 9 residues pruned to eliminate duplicates Z: 22 13.009 1.797 0.639 0.582 0.762 0.429 CB 1.169 13 residues pruned to eliminate duplicates Z: 11 9.927 1.770 0.232 0.667 0.900 0.700 O 1.371 11 residues pruned to eliminate duplicates Z: 10 13.921 2.062 0.313 0.544 1.000 0.667 CB 1.641 10 residues pruned to eliminate duplicates Z: 10 9.654 1.922 0.347 0.664 0.889 0.667 CB 1.202 10 residues pruned to eliminate duplicates Z: 10 8.462 1.799 0.707 0.615 0.778 0.667 CB 1.059 10 residues pruned to eliminate duplicates Z: 11 6.880 1.880 0.320 0.873 1.000 0.800 CB 0.638 Z: 6 3.779 1.636 0.032 0.604 1.000 0.600 CB 0.907 Z: 11 25.878 1.953 0.843 0.867 1.000 0.900 CA 1.663 13 residues pruned to eliminate duplicates Z: 24 19.153 1.984 0.670 0.501 0.870 0.609 CB 1.385 29 residues pruned to eliminate duplicates Z: 14 14.804 1.886 0.413 0.868 0.923 0.846 O 1.220 14 residues pruned to eliminate duplicates Z: 6 7.694 1.781 0.303 0.660 1.000 0.400 CB 1.279 Z: 6 8.573 1.968 0.858 0.876 1.000 1.000 CB 0.762 Z: 12 10.182 1.581 0.475 0.814 0.909 0.818 CB 1.102 12 residues pruned to eliminate duplicates Z: 15 11.756 1.829 0.641 0.595 0.857 0.643 CB 1.116 15 residues pruned to eliminate duplicates Z: 16 20.998 1.778 0.811 0.947 1.000 0.933 CB 1.163 16 residues pruned to eliminate duplicates Z: 11 9.194 1.715 0.525 0.650 0.800 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 17 15.417 1.855 0.516 0.825 0.938 0.812 CB 1.103 17 residues pruned to eliminate duplicates Z: 13 7.307 1.732 0.348 0.459 0.917 0.667 CB 1.028 6 residues pruned to eliminate duplicates Z: 6 2.052 1.715 0.118 0.356 0.800 0.600 CB 0.699 Z: 13 12.156 1.609 0.654 0.827 0.917 0.750 CB 1.084 13 residues pruned to eliminate duplicates Z: 10 17.068 1.972 0.706 0.853 0.889 0.667 CB 1.407 10 residues pruned to eliminate duplicates Z: 13 13.407 1.684 0.353 0.855 0.917 0.917 O 1.368 13 residues pruned to eliminate duplicates Z: 16 8.119 1.614 0.650 0.422 0.800 0.600 CB 1.068 Z: 6 8.780 2.018 0.909 0.868 1.000 1.000 CB 0.745 6 residues pruned to eliminate duplicates Z: 20 16.992 1.990 0.519 0.493 0.895 0.579 CB 1.452 20 residues pruned to eliminate duplicates Z: 9 5.630 1.813 0.215 0.655 0.875 0.625 CB 0.894 9 residues pruned to eliminate duplicates Z: 6 3.802 1.585 0.127 0.438 0.800 0.600 N 1.269 Z: 8 8.459 1.743 0.657 0.621 0.857 0.714 CB 1.153 Z: 8 3.836 1.670 0.272 0.521 0.857 0.571 CB 0.780 5 residues pruned to eliminate duplicates Z: 8 8.446 1.732 0.898 0.353 0.857 0.714 CB 1.328 Z: 7 7.115 1.757 0.140 0.769 1.000 0.833 CB 1.143 Z: 11 4.780 1.752 0.244 0.274 0.800 0.300 CB 1.120 9 residues pruned to eliminate duplicates Z: 11 6.402 1.680 0.383 0.535 0.700 0.600 CB 1.203 10 residues pruned to eliminate duplicates Z: 6 5.088 1.608 0.280 0.605 0.800 0.600 CB 1.250 Z: 45 15.489 1.712 0.375 0.486 0.841 0.591 CB 1.197 47 residues pruned to eliminate duplicates Z: 9 16.910 1.863 0.851 0.715 1.000 1.000 CB 1.427 10 residues pruned to eliminate duplicates Z: 14 17.905 1.832 0.741 0.817 1.000 0.846 CB 1.182 14 residues pruned to eliminate duplicates Z: 9 9.523 1.792 0.885 0.457 0.750 0.375 CB 1.389 6 residues pruned to eliminate duplicates Z: 16 23.321 2.016 0.366 0.949 1.000 1.000 CB 1.509 16 residues pruned to eliminate duplicates Z: 6 2.024 1.432 0.453 0.299 0.600 0.400 C 0.907 Z: 13 6.727 1.849 0.119 0.896 1.000 0.833 CB 0.672 12 residues pruned to eliminate duplicates Z: 7 3.076 1.836 0.138 0.346 0.667 0.333 CB 1.066 7 residues pruned to eliminate duplicates Z: 21 12.340 1.851 0.356 0.421 0.850 0.500 CB 1.405 16 residues pruned to eliminate duplicates Z: 16 14.647 1.800 0.686 0.555 0.800 0.600 CB 1.477 16 residues pruned to eliminate duplicates Z: 13 5.361 1.607 0.495 0.539 0.833 0.500 CB 0.744 9 residues pruned to eliminate duplicates Z: 14 6.516 1.762 0.575 0.344 0.846 0.385 CB 0.912 12 residues pruned to eliminate duplicates Z: 20 19.624 1.768 0.531 0.884 0.947 0.684 CB 1.269 20 residues pruned to eliminate duplicates Z: 11 13.652 1.937 0.506 0.621 0.900 0.400 CB 1.467 11 residues pruned to eliminate duplicates Z: 13 13.956 1.688 0.419 0.857 1.000 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 6 4.307 1.839 0.011 0.617 0.800 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 11 10.924 1.898 0.597 0.740 0.900 0.700 CB 1.021 11 residues pruned to eliminate duplicates Z: 17 27.439 1.975 0.409 0.917 1.000 0.812 CB 1.740 17 residues pruned to eliminate duplicates Z: 24 20.421 1.822 0.615 0.721 0.913 0.652 CB 1.298 21 residues pruned to eliminate duplicates Z: 13 10.304 1.879 0.398 0.451 0.833 0.417 CB 1.429 13 residues pruned to eliminate duplicates Z: 7 2.814 1.560 -0.189 0.445 0.833 0.333 N 1.152 Z: 16 5.553 1.520 0.166 0.307 0.867 0.533 CB 1.157 Z: 8 2.607 1.590 0.059 0.459 0.571 0.429 CB 1.069 Z: 13 7.646 1.586 0.383 0.565 0.833 0.583 CB 1.133 19 residues pruned to eliminate duplicates Z: 16 20.768 1.942 0.554 0.879 0.867 0.733 CB 1.486 16 residues pruned to eliminate duplicates Z: 16 11.345 1.784 0.479 0.502 0.800 0.533 CB 1.386 30 residues pruned to eliminate duplicates Z: 14 4.237 1.718 0.116 0.243 0.846 0.462 CB 0.975 13 residues pruned to eliminate duplicates Z: 21 11.830 1.708 0.619 0.498 0.850 0.550 CB 1.128 20 residues pruned to eliminate duplicates Z: 25 8.684 1.782 0.221 0.475 0.875 0.583 CB 0.956 33 residues pruned to eliminate duplicates 7 1.317 1.445 -0.087 0.244 0.500 0.333 CB 1.096 ? Z: 16 12.387 1.559 0.419 0.771 0.933 0.667 CB 1.219 13 residues pruned to eliminate duplicates Z: 15 17.091 2.021 0.828 0.554 0.929 0.643 CB 1.263 15 residues pruned to eliminate duplicates Z: 19 16.420 1.806 0.360 0.818 0.889 0.611 CB 1.346 19 residues pruned to eliminate duplicates Z: 19 18.786 1.997 0.287 0.734 0.944 0.722 CB 1.478 19 residues pruned to eliminate duplicates Z: 17 9.158 1.838 0.268 0.303 0.812 0.438 CB 1.505 17 residues pruned to eliminate duplicates Z: 20 8.179 1.696 0.293 0.487 0.684 0.368 N 1.267 20 residues pruned to eliminate duplicates Z: 17 10.133 1.725 0.389 0.552 0.875 0.562 CB 1.149 6 1.617 0.969 0.483 0.438 1.000 0.800 N 0.537 ? Z: 13 8.481 1.539 0.557 0.760 0.917 0.583 CB 0.884 13 residues pruned to eliminate duplicates Z: 8 3.779 1.583 0.169 0.409 0.714 0.571 N 1.189 Z: 18 8.215 1.735 0.286 0.402 0.765 0.412 CB 1.294 18 residues pruned to eliminate duplicates Z: 6 3.963 1.644 0.317 0.474 0.800 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 9 3.588 1.722 0.415 0.460 0.625 0.500 N 0.868 Z: 11 4.989 1.626 0.490 0.318 0.800 0.500 CB 0.996 Z: 6 3.739 1.613 0.121 0.501 0.800 0.600 CB 1.156 Z: 16 18.177 1.931 0.546 0.880 1.000 0.800 CB 1.139 17 residues pruned to eliminate duplicates Z: 6 3.068 1.326 0.086 0.506 1.000 0.400 N 0.947 Z: 9 4.416 1.573 0.319 0.406 0.750 0.500 CB 1.107 3 residues pruned to eliminate duplicates Z: 6 3.690 1.775 0.271 0.459 0.600 0.600 CB 1.270 Z: 11 8.587 1.680 0.384 0.893 1.000 0.800 CB 0.838 11 residues pruned to eliminate duplicates Z: 10 5.744 1.591 0.362 0.543 0.889 0.667 CB 0.953 Z: 14 8.635 1.779 0.399 0.396 0.846 0.462 CB 1.269 11 residues pruned to eliminate duplicates Z: 13 12.487 1.850 0.681 0.841 0.917 0.750 CB 0.943 13 residues pruned to eliminate duplicates Z: 10 7.922 1.701 0.643 0.830 0.889 0.556 CB 0.800 10 residues pruned to eliminate duplicates Z: 8 2.778 1.641 0.771 0.214 0.714 0.429 CB 0.709 Z: 18 7.493 1.735 0.311 0.460 0.765 0.471 CB 1.089 12 residues pruned to eliminate duplicates Z: 13 8.231 1.809 0.899 0.841 1.000 0.917 CB 0.516 Z: 19 25.368 1.853 0.665 0.912 1.000 0.722 CB 1.372 22 residues pruned to eliminate duplicates Z: 6 3.463 1.784 0.070 0.865 1.000 1.000 CB 0.594 Z: 6 7.713 1.607 0.633 0.591 1.000 0.800 CB 1.205 Z: 11 6.547 1.801 0.825 0.711 1.000 0.700 CB 0.520 11 residues pruned to eliminate duplicates Z: 8 3.422 1.747 0.063 0.601 0.857 0.429 CB 0.738 8 residues pruned to eliminate duplicates Z: 22 7.565 1.598 0.346 0.498 0.762 0.429 CB 1.009 22 residues pruned to eliminate duplicates Z: 11 4.680 1.740 0.114 0.482 0.900 0.700 CB 0.864 11 residues pruned to eliminate duplicates Z: 13 5.424 1.500 0.550 0.280 0.833 0.417 CB 1.037 6 0.989 1.427 0.007 0.284 0.600 0.400 CB 0.655 ? Z: 15 11.053 1.738 0.434 0.570 0.929 0.714 CB 1.193 32 residues pruned to eliminate duplicates 8 1.937 1.581 0.214 0.272 0.714 0.429 CB 0.692 ? Z: 6 3.866 1.734 0.012 0.451 0.800 0.800 CB 1.295 7 residues pruned to eliminate duplicates Z: 14 11.713 1.741 0.246 0.894 1.000 0.846 CB 1.074 14 residues pruned to eliminate duplicates Z: 9 3.871 1.705 0.051 0.461 0.875 0.500 CB 0.909 Z: 14 4.398 1.638 0.129 0.303 0.692 0.538 N 1.187 Z: 6 6.992 1.734 0.913 0.498 1.000 0.800 CB 0.944 6 residues pruned to eliminate duplicates Z: 7 5.621 1.559 0.424 0.523 0.833 0.833 CB 1.213 Z: 10 4.048 1.697 0.049 0.678 0.778 0.778 CB 0.827 9 residues pruned to eliminate duplicates Z: 9 6.636 1.665 0.184 0.664 0.875 0.625 CB 1.169 6 residues pruned to eliminate duplicates 6 1.615 1.644 -0.078 0.292 0.600 0.400 CB 1.003 ? Using tripeptides from previous cycle as seeds Z: 11 6.292 1.556 0.526 0.357 0.900 0.500 CB 1.086 Z: 20 25.814 1.855 0.589 0.902 1.000 0.789 CB 1.434 31 residues pruned to eliminate duplicates Z: 10 9.891 1.758 0.212 0.756 1.000 0.333 O 1.232 10 residues pruned to eliminate duplicates Z: 23 17.888 1.874 0.406 0.682 0.864 0.682 CB 1.417 23 residues pruned to eliminate duplicates Z: 16 19.817 1.758 0.696 0.776 0.933 0.667 CB 1.442 16 residues pruned to eliminate duplicates Z: 14 18.652 1.799 0.581 0.818 0.923 0.615 CB 1.495 14 residues pruned to eliminate duplicates Z: 23 13.697 1.832 0.275 0.624 0.909 0.682 CB 1.224 23 residues pruned to eliminate duplicates Z: 20 21.632 1.882 0.573 0.710 0.947 0.632 CB 1.461 20 residues pruned to eliminate duplicates Z: 22 17.785 1.872 0.335 0.701 0.905 0.667 CB 1.429 22 residues pruned to eliminate duplicates Z: 51 20.391 1.767 0.532 0.521 0.820 0.500 CB 1.273 99 residues pruned to eliminate duplicates Z: 19 19.372 1.882 0.380 0.891 0.944 0.889 CB 1.338 19 residues pruned to eliminate duplicates Z: 27 14.397 1.846 0.482 0.581 0.769 0.615 CB 1.241 27 residues pruned to eliminate duplicates Z: 22 18.696 1.811 0.450 0.776 0.905 0.524 CB 1.346 22 residues pruned to eliminate duplicates Z: 42 21.919 1.857 0.549 0.558 0.829 0.585 CB 1.356 21 residues pruned to eliminate duplicates Z: 20 21.838 1.846 0.502 0.898 1.000 0.632 CB 1.292 20 residues pruned to eliminate duplicates Z: 26 17.424 1.843 0.610 0.664 0.840 0.480 CB 1.202 26 residues pruned to eliminate duplicates Z: 28 19.091 1.871 0.413 0.640 0.889 0.593 CB 1.371 28 residues pruned to eliminate duplicates Z: 9 5.271 1.705 0.746 0.271 0.750 0.375 CB 1.083 9 residues pruned to eliminate duplicates Z: 25 21.482 1.857 0.621 0.600 0.875 0.500 CB 1.513 25 residues pruned to eliminate duplicates Z: 25 16.660 1.787 0.574 0.571 0.792 0.542 CB 1.426 25 residues pruned to eliminate duplicates Z: 20 24.485 1.914 0.798 0.776 0.947 0.474 CB 1.351 20 residues pruned to eliminate duplicates Z: 22 19.190 1.891 0.579 0.684 0.810 0.667 CB 1.463 22 residues pruned to eliminate duplicates Z: 21 21.291 1.890 0.744 0.715 0.900 0.700 CB 1.321 21 residues pruned to eliminate duplicates Z: 17 9.896 1.961 0.278 0.232 1.000 0.438 CB 1.347 17 residues pruned to eliminate duplicates Z: 19 12.213 1.991 0.382 0.332 0.833 0.278 CB 1.509 19 residues pruned to eliminate duplicates Z: 18 15.693 2.043 0.467 0.421 0.941 0.471 CB 1.466 18 residues pruned to eliminate duplicates Z: 20 13.425 1.974 0.474 0.348 0.895 0.579 CB 1.395 20 residues pruned to eliminate duplicates Z: 13 8.854 2.012 0.290 0.323 0.833 0.750 CB 1.436 13 residues pruned to eliminate duplicates Z: 20 12.439 1.975 0.389 0.430 0.895 0.421 CB 1.251 20 residues pruned to eliminate duplicates Z: 20 13.167 1.910 0.442 0.411 0.947 0.632 CB 1.270 20 residues pruned to eliminate duplicates Z: 11 9.163 1.931 0.316 0.429 0.900 0.500 CB 1.364 11 residues pruned to eliminate duplicates Z: 20 13.683 1.968 0.418 0.381 0.895 0.579 CB 1.427 20 residues pruned to eliminate duplicates Z: 20 17.113 1.961 0.570 0.472 0.895 0.632 CB 1.466 20 residues pruned to eliminate duplicates Z: 20 15.153 1.982 0.538 0.509 0.895 0.632 CB 1.264 20 residues pruned to eliminate duplicates Z: 18 19.502 2.033 0.622 0.553 0.941 0.647 CB 1.447 18 residues pruned to eliminate duplicates Z: 20 17.686 1.966 0.476 0.572 0.895 0.579 CB 1.457 18 residues pruned to eliminate duplicates Z: 6 3.984 1.509 0.655 0.471 0.800 0.600 N 0.918 6 residues pruned to eliminate duplicates Z: 7 3.919 1.586 0.097 0.525 0.833 0.833 N 1.077 7 residues pruned to eliminate duplicates Z: 11 11.511 1.732 0.353 0.884 1.000 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 13 13.356 1.826 0.869 0.850 0.833 0.583 CB 1.004 13 residues pruned to eliminate duplicates Z: 9 13.960 1.902 1.086 0.678 1.000 0.500 CB 1.056 9 residues pruned to eliminate duplicates Z: 9 11.256 1.922 0.687 0.783 1.000 0.875 CB 0.956 9 residues pruned to eliminate duplicates Z: 10 13.790 1.965 0.792 0.774 1.000 0.667 CB 1.024 10 residues pruned to eliminate duplicates Z: 9 12.820 1.914 0.884 0.799 0.875 0.875 CB 1.106 9 residues pruned to eliminate duplicates Z: 14 13.917 1.803 0.854 0.693 0.846 0.692 CB 1.143 14 residues pruned to eliminate duplicates Z: 12 10.783 1.785 1.218 0.612 0.909 0.636 CB 0.813 12 residues pruned to eliminate duplicates Z: 12 6.093 1.707 0.823 0.439 0.727 0.364 CB 0.864 12 residues pruned to eliminate duplicates Z: 6 2.213 1.794 0.117 0.146 0.600 0.400 CB 1.275 6 residues pruned to eliminate duplicates Z: 17 8.770 1.737 0.433 0.315 0.812 0.438 N 1.330 8 residues pruned to eliminate duplicates Z: 6 3.626 1.324 1.050 0.281 0.800 0.400 N 0.955 6 residues pruned to eliminate duplicates Z: 19 11.151 1.797 0.337 0.529 0.833 0.444 CB 1.275 19 residues pruned to eliminate duplicates Z: 17 9.729 1.803 0.414 0.352 0.875 0.312 CB 1.280 17 residues pruned to eliminate duplicates Z: 18 13.159 1.832 0.463 0.499 0.882 0.529 CB 1.351 18 residues pruned to eliminate duplicates Z: 23 17.679 1.829 0.722 0.439 0.909 0.591 CB 1.401 48 residues pruned to eliminate duplicates Z: 6 2.468 1.478 0.964 0.387 0.600 0.600 N 0.715 Z: 6 4.360 1.678 0.735 0.284 0.800 0.600 N 1.067 12 residues pruned to eliminate duplicates Z: 14 17.022 2.070 0.704 0.487 0.923 0.692 CB 1.469 14 residues pruned to eliminate duplicates Z: 33 24.131 1.872 0.762 0.508 0.906 0.562 CB 1.416 33 residues pruned to eliminate duplicates Z: 35 15.967 1.839 0.635 0.492 0.912 0.559 CB 1.007 35 residues pruned to eliminate duplicates Z: 20 14.990 2.000 0.559 0.448 0.842 0.421 CB 1.382 20 residues pruned to eliminate duplicates Z: 27 23.183 1.913 0.715 0.548 0.962 0.500 CB 1.375 27 residues pruned to eliminate duplicates Z: 18 18.427 1.973 0.898 0.563 0.941 0.647 CB 1.192 18 residues pruned to eliminate duplicates Z: 16 17.875 2.054 0.816 0.588 0.867 0.667 CB 1.313 16 residues pruned to eliminate duplicates Z: 26 20.736 1.920 0.834 0.598 0.800 0.600 CB 1.341 26 residues pruned to eliminate duplicates Z: 9 7.335 1.827 0.333 0.554 0.875 0.750 CB 1.154 15 residues pruned to eliminate duplicates Z: 6 3.876 1.522 0.731 0.436 0.600 0.400 C 1.172 6 residues pruned to eliminate duplicates Z: 12 8.824 1.678 0.420 0.613 0.909 0.636 CB 1.103 13 residues pruned to eliminate duplicates Z: 7 2.455 1.361 0.473 0.309 0.667 0.167 O 0.926 4 residues pruned to eliminate duplicates Z: 7 2.127 1.284 0.235 0.326 0.667 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 28 18.676 1.880 0.609 0.485 0.852 0.519 CB 1.416 28 residues pruned to eliminate duplicates Z: 11 13.438 1.930 0.610 0.565 0.900 0.700 CB 1.426 11 residues pruned to eliminate duplicates Z: 14 12.134 1.856 0.693 0.504 0.846 0.615 CB 1.261 14 residues pruned to eliminate duplicates Z: 9 14.258 1.942 0.379 0.682 1.000 0.750 N 1.592 9 residues pruned to eliminate duplicates Z: 12 9.761 1.921 0.318 0.461 0.818 0.545 CB 1.479 12 residues pruned to eliminate duplicates Z: 12 12.053 1.900 0.428 0.562 0.818 0.636 CB 1.541 12 residues pruned to eliminate duplicates Z: 16 7.662 1.757 0.486 0.271 0.667 0.133 N 1.473 16 residues pruned to eliminate duplicates Z: 17 7.542 1.790 0.238 0.400 0.750 0.562 CB 1.260 17 residues pruned to eliminate duplicates Z: 17 7.279 1.894 0.072 0.376 0.750 0.312 CB 1.365 24 residues pruned to eliminate duplicates Z: 17 10.336 1.715 0.614 0.415 0.750 0.250 N 1.360 9 residues pruned to eliminate duplicates Z: 9 12.583 1.638 0.835 0.697 0.875 0.250 CB 1.413 7 residues pruned to eliminate duplicates Z: 11 9.981 1.581 0.450 0.687 0.900 0.400 N 1.289 10 residues pruned to eliminate duplicates Z: 17 14.344 1.776 0.508 0.825 1.000 0.688 CB 1.010 17 residues pruned to eliminate duplicates Z: 19 15.228 1.696 0.585 0.844 0.889 0.667 CB 1.118 19 residues pruned to eliminate duplicates Z: 16 11.945 1.582 0.548 0.815 0.867 0.667 CB 1.105 16 residues pruned to eliminate duplicates Z: 14 13.602 1.729 0.491 0.707 1.000 0.462 CB 1.212 14 residues pruned to eliminate duplicates Z: 14 14.002 1.773 0.602 0.748 0.846 0.462 CB 1.294 14 residues pruned to eliminate duplicates Z: 30 20.330 1.795 0.642 0.596 0.793 0.517 CB 1.473 50 residues pruned to eliminate duplicates Z: 16 14.683 1.824 0.430 0.724 0.867 0.600 CB 1.370 Z: 16 17.203 1.757 0.749 0.856 1.000 0.600 CB 1.066 16 residues pruned to eliminate duplicates Z: 18 17.452 1.693 0.582 0.889 1.000 0.706 CB 1.138 16 residues pruned to eliminate duplicates Z: 19 17.938 1.693 0.648 0.840 0.944 0.611 CB 1.197 19 residues pruned to eliminate duplicates Z: 18 15.929 1.725 0.532 0.741 0.882 0.765 CB 1.336 18 residues pruned to eliminate duplicates Z: 9 2.737 1.411 0.397 0.334 0.625 0.500 N 0.942 Z: 6 3.201 1.447 0.873 0.403 0.800 0.600 CB 0.732 6 residues pruned to eliminate duplicates Z: 7 7.156 1.842 0.050 0.520 1.000 0.833 CB 1.481 7 residues pruned to eliminate duplicates Z: 18 13.720 1.634 0.502 0.747 0.882 0.471 CB 1.232 18 residues pruned to eliminate duplicates Z: 12 10.592 1.784 0.414 0.573 0.818 0.545 CB 1.442 12 residues pruned to eliminate duplicates Z: 12 12.805 1.823 0.483 0.624 0.909 0.636 CB 1.397 12 residues pruned to eliminate duplicates Z: 12 15.141 1.760 0.443 0.906 1.000 0.727 CB 1.278 12 residues pruned to eliminate duplicates Z: 9 11.048 1.918 0.135 0.641 1.000 0.875 CB 1.572 9 residues pruned to eliminate duplicates Z: 13 14.074 1.678 0.391 0.877 1.000 1.000 O 1.264 13 residues pruned to eliminate duplicates Z: 10 13.065 1.811 0.359 0.775 1.000 0.889 CB 1.388 10 residues pruned to eliminate duplicates Z: 16 13.510 1.738 0.266 0.748 0.933 0.800 O 1.361 16 residues pruned to eliminate duplicates Z: 14 14.510 1.752 0.231 0.793 1.000 0.846 O 1.444 14 residues pruned to eliminate duplicates Z: 16 16.208 1.768 0.436 0.751 0.933 0.800 CB 1.412 16 residues pruned to eliminate duplicates Z: 16 16.123 1.738 0.347 0.821 1.000 0.867 CB 1.345 16 residues pruned to eliminate duplicates Z: 15 11.252 1.715 0.389 0.775 0.857 0.643 CB 1.154 15 residues pruned to eliminate duplicates Z: 15 10.414 1.716 0.679 0.727 0.857 0.714 CB 0.919 Z: 8 5.887 1.591 0.528 0.755 1.000 0.571 CB 0.729 8 residues pruned to eliminate duplicates Z: 15 9.510 1.612 0.706 0.683 0.857 0.714 CB 0.912 15 residues pruned to eliminate duplicates Z: 22 8.965 1.659 0.405 0.572 0.857 0.524 CB 0.914 20 residues pruned to eliminate duplicates Z: 15 9.046 1.560 0.412 0.752 0.857 0.643 CB 1.023 15 residues pruned to eliminate duplicates Z: 15 7.688 1.734 0.258 0.449 0.786 0.571 CB 1.263 19 residues pruned to eliminate duplicates Z: 7 7.775 1.500 0.844 0.768 0.833 0.667 N 1.086 7 residues pruned to eliminate duplicates Z: 13 10.102 1.730 0.582 0.565 0.750 0.417 CB 1.334 13 residues pruned to eliminate duplicates Z: 14 10.843 1.800 0.600 0.475 0.923 0.462 CB 1.160 12 residues pruned to eliminate duplicates Z: 11 11.828 1.787 0.445 0.890 1.000 0.800 CB 1.042 11 residues pruned to eliminate duplicates Z: 22 11.533 1.685 0.473 0.576 0.905 0.571 CB 1.041 21 residues pruned to eliminate duplicates Z: 12 8.581 1.605 0.342 0.869 0.909 0.727 CB 0.965 12 residues pruned to eliminate duplicates Z: 19 11.840 1.818 0.499 0.593 0.944 0.556 CB 0.992 19 residues pruned to eliminate duplicates Z: 21 10.727 1.690 0.811 0.482 0.800 0.650 CB 0.998 20 residues pruned to eliminate duplicates Z: 17 27.366 2.014 0.476 0.871 1.000 0.938 CB 1.679 30 residues pruned to eliminate duplicates Z: 29 19.542 1.907 0.344 0.649 0.964 0.750 CB 1.300 25 residues pruned to eliminate duplicates Z: 17 29.465 1.955 0.596 0.951 1.000 0.938 CB 1.627 17 residues pruned to eliminate duplicates Z: 12 10.091 1.798 0.159 0.558 0.909 0.727 CB 1.518 12 residues pruned to eliminate duplicates Z: 12 13.076 1.886 0.442 0.715 1.000 0.818 CB 1.193 12 residues pruned to eliminate duplicates Z: 19 18.355 2.020 0.410 0.695 0.944 0.667 CB 1.345 19 residues pruned to eliminate duplicates Z: 14 14.946 1.986 0.362 0.669 0.923 0.615 CB 1.420 14 residues pruned to eliminate duplicates Z: 29 18.267 1.898 0.577 0.654 0.857 0.643 CB 1.166 28 residues pruned to eliminate duplicates Z: 18 25.831 1.844 0.688 0.877 1.000 0.824 CB 1.462 18 residues pruned to eliminate duplicates Z: 20 23.348 2.025 0.662 0.727 0.947 0.842 CB 1.370 20 residues pruned to eliminate duplicates Z: 23 23.050 1.965 0.690 0.737 0.955 0.682 CB 1.253 23 residues pruned to eliminate duplicates Z: 29 20.836 1.911 0.698 0.626 0.857 0.679 CB 1.257 30 residues pruned to eliminate duplicates Z: 12 27.241 1.966 0.950 0.895 1.000 0.727 CB 1.536 12 residues pruned to eliminate duplicates Z: 16 24.234 2.072 0.707 0.756 0.933 0.733 CB 1.509 16 residues pruned to eliminate duplicates Z: 20 19.082 2.003 0.598 0.685 0.947 0.579 CB 1.218 20 residues pruned to eliminate duplicates Z: 19 25.999 2.010 0.678 0.762 1.000 0.833 CB 1.440 19 residues pruned to eliminate duplicates Z: 8 6.932 1.434 0.694 0.496 1.000 0.857 N 1.083 7 residues pruned to eliminate duplicates Z: 12 17.851 1.894 0.565 0.866 1.000 0.818 CB 1.329 12 residues pruned to eliminate duplicates Z: 12 12.838 2.002 0.494 0.654 0.818 0.727 CB 1.371 12 residues pruned to eliminate duplicates Z: 16 12.515 1.938 0.373 0.534 0.933 0.667 CB 1.258 16 residues pruned to eliminate duplicates Z: 13 16.952 2.029 0.534 0.561 1.000 0.417 CB 1.481 13 residues pruned to eliminate duplicates Z: 14 15.094 2.005 0.753 0.505 0.923 0.769 CB 1.284 14 residues pruned to eliminate duplicates Z: 17 14.751 1.920 0.765 0.625 0.812 0.625 CB 1.191 25 residues pruned to eliminate duplicates Z: 9 16.065 2.024 0.654 0.792 0.875 0.625 CB 1.500 9 residues pruned to eliminate duplicates Z: 13 16.530 1.996 0.633 0.534 1.000 0.500 CB 1.415 13 residues pruned to eliminate duplicates Z: 15 11.911 1.964 0.388 0.619 0.929 0.571 CB 1.124 15 residues pruned to eliminate duplicates Z: 9 16.913 2.035 0.774 0.634 1.000 0.500 CB 1.462 9 residues pruned to eliminate duplicates Z: 15 12.532 1.857 0.750 0.704 0.786 0.357 CB 1.090 15 residues pruned to eliminate duplicates Z: 9 6.665 1.896 0.332 0.653 0.875 0.625 CB 0.925 9 residues pruned to eliminate duplicates Z: 9 8.152 1.943 0.410 0.661 0.875 0.500 CB 1.035 10 residues pruned to eliminate duplicates Z: 17 16.126 1.863 0.557 0.845 0.938 0.812 CB 1.102 16 residues pruned to eliminate duplicates Z: 12 12.000 1.960 0.166 0.895 1.000 1.000 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 15.361 1.994 0.431 0.882 1.000 0.727 CB 1.174 12 residues pruned to eliminate duplicates Z: 6 5.419 2.051 0.160 0.858 1.000 1.000 CB 0.750 6 residues pruned to eliminate duplicates Z: 15 13.496 1.896 0.620 0.733 1.000 0.857 CB 0.953 15 residues pruned to eliminate duplicates Z: 17 13.741 1.831 0.727 0.755 0.938 0.688 CB 0.923 17 residues pruned to eliminate duplicates Z: 16 13.467 1.920 0.580 0.676 0.867 0.733 CB 1.125 16 residues pruned to eliminate duplicates Z: 14 14.365 1.871 0.547 0.891 1.000 0.923 CB 0.990 14 residues pruned to eliminate duplicates Z: 16 13.936 1.932 0.643 0.699 0.867 0.533 CB 1.091 16 residues pruned to eliminate duplicates Z: 15 14.030 1.910 0.618 0.829 0.929 0.857 CB 0.983 15 residues pruned to eliminate duplicates Z: 14 7.467 1.798 0.301 0.617 0.846 0.538 CB 0.937 14 residues pruned to eliminate duplicates Z: 16 8.969 1.776 0.256 0.658 0.867 0.667 CB 1.034 16 residues pruned to eliminate duplicates Z: 16 17.165 1.913 0.662 0.848 1.000 0.733 CB 1.034 16 residues pruned to eliminate duplicates Z: 17 17.033 1.930 0.630 0.833 0.938 0.500 CB 1.083 17 residues pruned to eliminate duplicates Z: 11 9.179 1.731 0.482 0.460 0.900 0.500 CB 1.309 10 residues pruned to eliminate duplicates 261 residues left after pruning, divided into chains as follows: A: 17 B: 6 C: 11 D: 71 E: 13 F: 18 G: 6 H: 19 I: 22 J: 27 K: 19 L: 16 M: 16 CC for partial structure against native data = 34.53 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.626, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.733, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.741, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.750, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.751, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.749, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.746, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1124 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 275 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 18.108 1.935 0.196 0.940 1.000 1.000 CB 1.358 B: 19 17.381 2.014 0.715 0.552 0.889 0.611 CB 1.268 C: 19 10.981 1.975 0.478 0.412 0.778 0.500 CB 1.251 19 residues pruned to eliminate duplicates D: 32 24.575 2.015 0.760 0.485 0.871 0.516 CB 1.451 19 residues pruned to eliminate duplicates E: 10 7.406 1.761 0.617 0.382 0.667 0.556 CB 1.474 F: 15 24.845 1.931 0.796 0.901 1.000 0.786 CB 1.366 17 residues pruned to eliminate duplicates G: 16 16.868 1.806 0.518 0.929 1.000 0.933 CB 1.112 H: 17 14.883 1.907 0.625 0.854 0.875 0.500 CB 1.014 I: 19 20.448 1.751 0.516 0.887 0.944 0.833 O 1.386 J: 12 13.132 1.816 0.494 0.854 1.000 0.818 CB 1.078 K: 15 14.837 1.908 0.385 0.902 1.000 0.786 CB 1.071 15 residues pruned to eliminate duplicates L: 8 14.339 1.990 0.608 0.671 1.000 0.714 CB 1.447 8 residues pruned to eliminate duplicates M: 16 14.920 1.961 0.395 0.840 0.933 0.800 CB 1.126 16 residues pruned to eliminate duplicates N: 14 27.190 2.071 0.896 0.928 1.000 1.000 CB 1.345 15 residues pruned to eliminate duplicates O: 8 7.754 1.840 0.442 0.404 0.857 0.571 CB 1.426 P: 19 24.399 1.812 0.689 0.943 1.000 0.722 CB 1.303 19 residues pruned to eliminate duplicates Q: 17 23.929 1.910 0.662 0.930 1.000 0.812 CB 1.318 15 residues pruned to eliminate duplicates R: 7 11.416 1.905 0.696 0.718 0.833 0.667 CB 1.421 8 residues pruned to eliminate duplicates S: 14 11.396 1.886 0.436 0.758 0.846 0.692 CB 1.096 14 residues pruned to eliminate duplicates T: 15 29.467 2.019 0.883 0.939 1.000 0.929 CB 1.439 16 residues pruned to eliminate duplicates U: 29 21.710 2.018 0.638 0.533 0.857 0.571 CB 1.402 29 residues pruned to eliminate duplicates V: 17 19.468 1.838 0.310 0.929 0.938 0.938 O 1.508 17 residues pruned to eliminate duplicates W: 9 12.408 1.853 0.371 0.846 1.000 1.000 CB 1.284 9 residues pruned to eliminate duplicates X: 15 16.587 1.710 0.415 0.892 1.000 0.786 CB 1.317 15 residues pruned to eliminate duplicates Y: 11 11.968 1.820 0.283 0.666 1.000 0.900 CB 1.390 Z: 37 21.241 1.854 0.670 0.570 0.861 0.444 CB 1.242 37 residues pruned to eliminate duplicates Z: 17 18.163 1.977 0.637 0.624 0.938 0.750 CB 1.332 17 residues pruned to eliminate duplicates Z: 20 20.882 1.819 0.449 0.875 1.000 0.632 CB 1.322 Z: 14 16.588 1.828 0.485 0.929 1.000 0.923 CB 1.186 13 residues pruned to eliminate duplicates Z: 9 8.150 1.777 0.512 0.507 0.750 0.500 CB 1.420 Z: 16 7.423 1.801 0.525 0.301 0.733 0.333 CB 1.188 9 residues pruned to eliminate duplicates Z: 11 14.953 1.893 0.844 0.553 0.900 0.600 CB 1.430 Z: 21 15.211 1.861 0.503 0.519 0.900 0.400 CB 1.326 21 residues pruned to eliminate duplicates Z: 16 14.055 1.837 0.494 0.848 0.867 0.667 CB 1.132 16 residues pruned to eliminate duplicates Z: 16 12.696 1.963 0.231 0.855 0.933 0.867 CB 1.073 16 residues pruned to eliminate duplicates Z: 16 26.073 2.039 0.499 0.931 1.000 1.000 CB 1.539 15 residues pruned to eliminate duplicates Z: 14 13.601 1.869 0.733 0.907 0.846 0.615 CB 0.978 15 residues pruned to eliminate duplicates Z: 19 21.371 1.819 0.552 0.931 1.000 0.833 CB 1.247 19 residues pruned to eliminate duplicates Z: 14 15.420 1.769 0.323 0.860 0.923 0.769 CB 1.456 8 residues pruned to eliminate duplicates Z: 6 5.066 1.788 -0.023 0.586 0.800 0.600 CB 1.494 6 residues pruned to eliminate duplicates Z: 26 10.404 1.742 0.414 0.349 0.840 0.440 CB 1.184 18 residues pruned to eliminate duplicates Z: 9 13.360 1.872 0.390 0.870 1.000 0.875 CB 1.325 9 residues pruned to eliminate duplicates Z: 9 6.980 1.842 0.258 0.603 0.875 0.500 CB 1.103 Z: 7 11.734 1.787 0.676 0.829 1.000 0.667 CB 1.204 Z: 21 20.850 1.779 0.557 0.846 1.000 0.800 CB 1.251 21 residues pruned to eliminate duplicates Z: 8 15.736 2.106 0.653 0.856 1.000 0.714 CB 1.260 9 residues pruned to eliminate duplicates Z: 18 25.027 1.897 0.418 0.931 1.000 1.000 CB 1.577 18 residues pruned to eliminate duplicates Z: 8 2.934 1.544 0.637 0.307 0.571 0.429 N 0.952 Z: 15 28.395 1.992 1.070 0.917 1.000 0.857 CB 1.298 15 residues pruned to eliminate duplicates Z: 9 20.098 1.890 0.844 0.795 1.000 0.875 O 1.574 11 residues pruned to eliminate duplicates Z: 14 16.150 1.777 0.436 0.886 1.000 1.000 CB 1.267 14 residues pruned to eliminate duplicates Z: 7 4.963 1.778 0.143 0.727 1.000 0.667 CB 0.812 7 residues pruned to eliminate duplicates Z: 16 10.681 1.911 0.419 0.580 0.800 0.533 CB 1.177 25 residues pruned to eliminate duplicates Z: 17 12.727 1.896 0.509 0.899 0.938 0.750 CB 0.848 16 residues pruned to eliminate duplicates Z: 16 22.675 2.037 0.503 0.931 1.000 1.000 CB 1.336 15 residues pruned to eliminate duplicates Z: 10 6.651 1.775 0.508 0.613 0.778 0.667 CB 0.956 Z: 22 12.858 1.834 0.553 0.439 0.857 0.524 CB 1.224 22 residues pruned to eliminate duplicates Z: 8 6.121 1.830 0.620 0.764 0.857 0.571 CB 0.720 Z: 15 20.524 1.847 0.641 0.893 0.929 0.857 CB 1.400 17 residues pruned to eliminate duplicates Z: 20 15.759 1.752 0.534 0.853 0.842 0.737 CB 1.180 19 residues pruned to eliminate duplicates Z: 19 17.837 1.751 0.570 0.815 0.889 0.611 CB 1.308 19 residues pruned to eliminate duplicates Z: 8 13.825 1.879 0.428 0.877 1.000 0.857 CB 1.415 8 residues pruned to eliminate duplicates Z: 20 20.247 1.811 0.478 0.874 0.947 0.895 CB 1.334 20 residues pruned to eliminate duplicates Z: 14 6.491 1.676 0.508 0.279 0.769 0.231 CB 1.188 Z: 21 18.194 1.770 0.415 0.848 1.000 0.750 CB 1.206 21 residues pruned to eliminate duplicates Z: 18 10.231 1.694 0.716 0.418 0.765 0.471 CB 1.216 18 residues pruned to eliminate duplicates Z: 26 13.116 1.811 0.460 0.525 0.840 0.560 CB 1.152 26 residues pruned to eliminate duplicates Z: 14 16.565 1.959 0.297 0.889 1.000 0.692 CB 1.302 14 residues pruned to eliminate duplicates Z: 10 6.358 1.770 0.518 0.407 0.778 0.667 CB 1.119 Z: 17 15.083 1.885 0.689 0.595 0.938 0.750 CB 1.154 15 residues pruned to eliminate duplicates Z: 9 2.849 1.673 0.064 0.373 0.875 0.750 CB 0.740 Z: 12 13.026 1.876 0.516 0.802 1.000 0.727 CB 1.061 12 residues pruned to eliminate duplicates 6 1.511 1.612 -0.082 0.287 0.600 0.200 CB 0.967 ? Z: 10 13.397 1.860 0.588 0.691 1.000 0.889 CB 1.270 10 residues pruned to eliminate duplicates Z: 16 15.991 1.786 0.629 0.858 0.867 0.600 CB 1.206 15 residues pruned to eliminate duplicates Z: 20 17.805 1.726 0.640 0.859 0.842 0.737 CB 1.261 20 residues pruned to eliminate duplicates Z: 15 20.397 1.801 0.675 0.899 1.000 0.929 CB 1.293 15 residues pruned to eliminate duplicates Z: 13 15.797 1.748 0.501 0.880 1.000 0.833 CB 1.259 13 residues pruned to eliminate duplicates Z: 17 29.533 1.944 0.690 0.942 1.000 0.812 CB 1.559 17 residues pruned to eliminate duplicates Z: 21 20.419 1.762 0.507 0.855 0.900 0.650 CB 1.410 21 residues pruned to eliminate duplicates 7 1.883 1.448 0.071 0.234 0.667 0.167 N 1.013 ? Z: 9 20.472 1.941 0.818 0.816 1.000 1.000 N 1.559 9 residues pruned to eliminate duplicates Z: 7 2.995 1.590 0.399 0.234 0.833 0.333 CB 0.899 Z: 9 18.677 1.926 0.810 0.743 1.000 0.750 CB 1.524 9 residues pruned to eliminate duplicates Z: 10 4.667 1.837 0.124 0.377 0.778 0.444 CB 1.105 Z: 6 8.716 1.882 0.600 0.777 1.000 0.800 CB 1.013 6 residues pruned to eliminate duplicates Z: 8 6.787 1.795 0.355 0.533 0.857 0.429 CB 1.192 8 residues pruned to eliminate duplicates Z: 11 4.818 1.637 0.530 0.285 0.700 0.400 CB 1.108 Z: 9 6.958 1.695 0.597 0.517 0.875 0.375 CB 1.022 9 residues pruned to eliminate duplicates Z: 16 14.130 1.939 0.292 0.830 0.933 0.733 CB 1.173 16 residues pruned to eliminate duplicates Z: 20 15.751 1.759 0.414 0.855 0.947 0.684 CB 1.133 20 residues pruned to eliminate duplicates Z: 24 18.752 1.858 0.429 0.779 0.957 0.783 CB 1.204 16 residues pruned to eliminate duplicates Z: 7 5.377 1.529 0.660 0.353 0.833 0.500 CB 1.217 Z: 15 5.353 1.670 0.135 0.530 0.786 0.571 CB 0.933 15 residues pruned to eliminate duplicates Z: 7 4.244 1.758 0.727 0.555 0.833 0.667 CB 0.649 7 residues pruned to eliminate duplicates Z: 10 4.555 1.633 0.327 0.424 0.889 0.667 CB 0.853 10 residues pruned to eliminate duplicates Z: 6 4.267 1.752 -0.166 0.787 0.800 0.600 CB 1.268 6 residues pruned to eliminate duplicates Z: 7 3.927 1.625 0.134 0.479 1.000 0.833 CB 0.889 Z: 6 3.619 1.453 0.079 0.649 1.000 0.400 CB 0.899 Z: 8 3.726 1.851 1.101 0.898 1.000 1.000 CB 0.259 Z: 13 12.120 1.712 0.374 0.738 0.917 0.667 CB 1.311 13 residues pruned to eliminate duplicates Z: 7 2.643 1.566 0.355 0.290 0.833 0.333 CB 0.772 7 residues pruned to eliminate duplicates Z: 15 4.683 1.692 0.688 0.519 0.786 0.571 CB 0.548 5 residues pruned to eliminate duplicates Z: 14 17.510 1.819 0.660 0.860 0.923 0.769 CB 1.282 14 residues pruned to eliminate duplicates Z: 13 22.433 1.832 0.673 0.877 1.000 0.833 O 1.535 13 residues pruned to eliminate duplicates Z: 6 3.563 1.611 0.260 0.657 1.000 0.800 CB 0.679 Z: 6 4.813 1.529 0.225 0.634 0.800 0.800 CB 1.267 Z: 21 12.195 1.748 0.362 0.682 0.850 0.500 CB 1.140 21 residues pruned to eliminate duplicates Z: 15 14.421 1.800 0.483 0.855 0.857 0.714 CB 1.243 15 residues pruned to eliminate duplicates Z: 12 12.277 1.875 0.363 0.667 0.909 0.727 CB 1.365 12 residues pruned to eliminate duplicates Z: 7 4.861 1.530 0.526 0.401 0.833 0.500 CB 1.132 Z: 12 8.001 1.820 0.308 0.485 0.818 0.545 CB 1.258 Z: 9 7.593 1.735 0.312 0.589 0.875 0.625 CB 1.239 9 residues pruned to eliminate duplicates Z: 10 8.018 1.696 0.225 0.559 0.889 0.556 CB 1.366 Z: 9 5.284 1.620 0.310 0.517 0.875 0.500 CB 0.989 6 residues pruned to eliminate duplicates Z: 7 2.893 1.378 0.814 0.246 0.667 0.333 N 0.951 Z: 18 8.409 1.743 0.289 0.397 0.765 0.529 CB 1.324 18 residues pruned to eliminate duplicates Z: 19 15.550 1.807 0.637 0.695 0.889 0.333 CB 1.166 19 residues pruned to eliminate duplicates Z: 8 4.882 1.502 0.390 0.516 0.714 0.571 N 1.217 8 residues pruned to eliminate duplicates Z: 24 12.452 1.774 0.452 0.531 0.870 0.609 CB 1.124 24 residues pruned to eliminate duplicates Z: 10 3.845 1.485 0.496 0.347 0.667 0.556 N 1.022 Z: 7 5.059 1.555 0.846 0.242 0.833 0.500 N 1.164 Z: 7 2.055 1.570 0.701 0.245 0.500 0.333 CB 0.844 Z: 11 5.600 1.722 -0.020 0.474 0.900 0.300 CB 1.198 Z: 14 3.984 1.412 0.476 0.252 0.769 0.462 CB 0.917 7 1.876 1.133 0.226 0.343 1.000 0.667 CA 0.654 ? Z: 17 14.911 2.027 0.156 0.819 0.938 0.938 CB 1.286 17 residues pruned to eliminate duplicates Z: 12 4.147 1.488 0.612 0.316 0.636 0.455 N 1.004 12 residues pruned to eliminate duplicates Z: 23 18.067 1.840 0.480 0.678 0.955 0.545 CB 1.258 23 residues pruned to eliminate duplicates Z: 6 2.660 1.658 -0.041 0.414 0.800 0.600 O 1.023 6 residues pruned to eliminate duplicates Z: 16 7.234 1.790 0.158 0.428 0.733 0.667 CB 1.325 16 residues pruned to eliminate duplicates Z: 17 7.921 1.751 0.299 0.773 0.812 0.625 CB 0.842 17 residues pruned to eliminate duplicates Z: 14 9.489 1.678 0.506 0.536 0.769 0.615 CB 1.307 10 residues pruned to eliminate duplicates Z: 7 4.520 1.741 0.224 0.710 0.667 0.500 CB 1.073 Z: 9 2.715 1.404 0.173 0.276 0.625 0.375 N 1.201 9 residues pruned to eliminate duplicates Z: 12 8.349 1.702 0.385 0.430 0.818 0.545 CB 1.404 12 residues pruned to eliminate duplicates Z: 17 18.666 1.789 0.794 0.931 1.000 0.875 CB 1.016 14 residues pruned to eliminate duplicates Z: 10 6.352 1.693 0.459 0.390 0.778 0.444 O 1.238 10 residues pruned to eliminate duplicates Z: 22 5.995 1.569 0.299 0.287 0.810 0.286 CB 1.008 Z: 9 2.867 1.577 0.045 0.381 0.750 0.375 CB 0.931 Z: 11 12.027 1.822 0.452 0.564 0.900 0.800 O 1.501 9 residues pruned to eliminate duplicates Z: 11 4.391 1.554 0.151 0.440 0.800 0.400 CB 1.032 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 11.275 1.818 0.251 0.802 1.000 0.700 CB 1.204 11 residues pruned to eliminate duplicates Z: 13 16.688 1.867 0.564 0.754 0.917 0.917 CB 1.435 13 residues pruned to eliminate duplicates Z: 15 17.219 1.792 0.554 0.754 1.000 0.786 CB 1.318 15 residues pruned to eliminate duplicates Z: 11 7.506 1.819 0.464 0.706 0.800 0.700 CB 0.924 11 residues pruned to eliminate duplicates Z: 13 7.686 1.804 0.507 0.565 0.917 0.583 CB 0.835 13 residues pruned to eliminate duplicates Z: 17 9.282 1.753 0.574 0.419 0.938 0.562 CB 0.975 17 residues pruned to eliminate duplicates Z: 10 10.761 1.943 0.524 0.805 0.889 0.889 CB 1.045 10 residues pruned to eliminate duplicates Z: 11 10.504 1.805 0.540 0.587 1.000 0.700 CB 1.100 11 residues pruned to eliminate duplicates Z: 12 10.164 1.815 0.739 0.630 0.818 0.727 CB 1.050 12 residues pruned to eliminate duplicates Z: 6 2.421 1.692 -0.178 0.617 0.800 0.800 CB 0.871 6 residues pruned to eliminate duplicates Z: 6 10.999 1.882 0.960 0.488 1.000 0.800 CB 1.350 6 residues pruned to eliminate duplicates Z: 18 24.354 2.058 0.817 0.555 1.000 0.647 CB 1.498 18 residues pruned to eliminate duplicates Z: 9 16.614 2.147 0.482 0.544 1.000 0.625 CB 1.767 9 residues pruned to eliminate duplicates Z: 19 11.067 2.024 0.469 0.390 0.833 0.556 CB 1.184 19 residues pruned to eliminate duplicates Z: 39 19.205 1.910 0.558 0.463 0.816 0.553 CB 1.332 39 residues pruned to eliminate duplicates Z: 30 21.524 1.978 0.631 0.504 0.931 0.621 CB 1.324 30 residues pruned to eliminate duplicates Z: 18 17.814 2.026 0.575 0.542 0.941 0.529 CB 1.381 22 residues pruned to eliminate duplicates Z: 6 4.397 1.458 1.049 0.427 0.800 0.800 N 0.888 6 residues pruned to eliminate duplicates Z: 31 19.116 1.982 0.590 0.463 0.867 0.567 CB 1.328 34 residues pruned to eliminate duplicates Z: 7 3.929 1.316 0.497 0.300 1.000 0.500 CB 1.018 6 1.649 1.129 0.487 0.343 1.000 0.600 N 0.521 ? Z: 6 4.072 1.543 0.806 0.299 0.800 0.600 N 1.022 Z: 20 19.182 1.789 0.490 0.827 0.895 0.737 CB 1.390 20 residues pruned to eliminate duplicates Z: 27 13.159 1.787 0.429 0.546 0.731 0.500 CB 1.321 27 residues pruned to eliminate duplicates Z: 23 13.526 1.766 0.368 0.598 0.818 0.545 CB 1.328 23 residues pruned to eliminate duplicates Z: 21 15.644 1.817 0.393 0.727 0.850 0.700 CB 1.325 21 residues pruned to eliminate duplicates Z: 21 15.974 1.823 0.438 0.738 0.850 0.750 CB 1.295 21 residues pruned to eliminate duplicates Z: 26 13.410 1.795 0.360 0.620 0.760 0.600 CB 1.290 26 residues pruned to eliminate duplicates Z: 21 17.862 1.819 0.421 0.681 0.900 0.600 CB 1.453 21 residues pruned to eliminate duplicates Z: 14 6.531 1.789 0.433 0.505 0.615 0.308 CB 1.143 14 residues pruned to eliminate duplicates Z: 20 14.354 1.904 0.400 0.620 0.789 0.632 CB 1.397 20 residues pruned to eliminate duplicates Z: 18 16.069 1.860 0.532 0.688 0.941 0.471 CB 1.223 18 residues pruned to eliminate duplicates Z: 20 17.374 1.834 0.630 0.728 0.842 0.526 CB 1.290 20 residues pruned to eliminate duplicates Z: 31 15.609 1.844 0.501 0.445 0.800 0.433 CB 1.362 31 residues pruned to eliminate duplicates Z: 18 21.881 1.894 0.613 0.731 1.000 0.706 CB 1.411 18 residues pruned to eliminate duplicates Z: 21 17.288 1.852 0.659 0.632 0.850 0.600 CB 1.308 21 residues pruned to eliminate duplicates Z: 21 19.907 1.889 0.659 0.649 0.900 0.700 CB 1.374 21 residues pruned to eliminate duplicates Z: 20 14.504 1.863 0.568 0.567 0.737 0.684 CB 1.449 20 residues pruned to eliminate duplicates Z: 21 20.256 1.884 0.641 0.598 0.950 0.750 CB 1.404 18 residues pruned to eliminate duplicates Z: 18 23.026 1.905 0.613 0.893 0.941 0.765 CB 1.385 18 residues pruned to eliminate duplicates Z: 20 19.034 1.881 0.778 0.635 0.842 0.421 CB 1.366 20 residues pruned to eliminate duplicates Z: 17 12.404 1.837 0.531 0.557 0.812 0.562 CB 1.283 17 residues pruned to eliminate duplicates Z: 9 3.024 1.711 0.340 0.186 0.750 0.375 CB 0.907 6 residues pruned to eliminate duplicates Z: 7 4.318 1.651 0.831 0.491 0.833 0.667 CB 0.706 7 residues pruned to eliminate duplicates Z: 9 8.682 1.801 0.856 0.712 0.750 0.750 CB 1.011 19 residues pruned to eliminate duplicates Z: 8 3.226 1.403 0.685 0.328 0.857 0.286 CB 0.726 2 residues pruned to eliminate duplicates Z: 6 2.273 1.520 0.367 0.182 0.800 0.200 O 0.897 6 residues pruned to eliminate duplicates 6 1.070 1.463 0.172 0.310 0.600 0.000 CB 0.574 ? Z: 17 6.143 1.672 0.396 0.349 0.688 0.500 CB 1.127 17 residues pruned to eliminate duplicates Z: 22 12.485 1.652 0.372 0.631 0.905 0.571 CB 1.175 44 residues pruned to eliminate duplicates Z: 10 7.777 1.845 0.375 0.552 0.667 0.333 CB 1.457 10 residues pruned to eliminate duplicates Z: 37 17.691 1.960 0.488 0.478 0.806 0.528 CB 1.284 71 residues pruned to eliminate duplicates Z: 21 16.985 1.754 0.489 0.839 0.900 0.600 CB 1.207 21 residues pruned to eliminate duplicates Z: 9 6.117 1.760 0.055 0.554 0.875 0.250 CB 1.263 9 residues pruned to eliminate duplicates Z: 21 13.146 1.781 0.383 0.731 0.800 0.650 CB 1.212 21 residues pruned to eliminate duplicates Z: 20 11.941 1.820 0.300 0.559 0.789 0.474 CB 1.384 20 residues pruned to eliminate duplicates Z: 19 12.697 1.751 0.446 0.598 0.944 0.556 CB 1.140 19 residues pruned to eliminate duplicates Z: 20 14.238 1.843 0.344 0.651 0.895 0.526 CB 1.280 20 residues pruned to eliminate duplicates Z: 19 13.433 1.780 0.625 0.652 0.833 0.444 CB 1.141 19 residues pruned to eliminate duplicates Z: 27 12.882 1.752 0.351 0.628 0.846 0.462 CB 1.118 27 residues pruned to eliminate duplicates Z: 27 11.443 1.779 0.312 0.570 0.731 0.346 CB 1.230 27 residues pruned to eliminate duplicates Z: 34 22.881 1.850 0.578 0.684 0.879 0.545 CB 1.311 34 residues pruned to eliminate duplicates Z: 15 19.494 1.871 0.744 0.860 0.929 0.429 CB 1.264 15 residues pruned to eliminate duplicates Z: 34 17.585 1.750 0.439 0.655 0.879 0.576 CB 1.198 23 residues pruned to eliminate duplicates Z: 19 22.140 1.819 0.652 0.880 1.000 0.667 CB 1.258 19 residues pruned to eliminate duplicates Z: 7 2.713 1.556 0.361 0.285 0.667 0.333 CB 1.000 7 residues pruned to eliminate duplicates Z: 24 10.256 1.693 0.213 0.557 0.826 0.696 CB 1.193 24 residues pruned to eliminate duplicates Z: 15 8.605 1.604 0.658 0.469 0.786 0.286 CB 1.136 15 residues pruned to eliminate duplicates Z: 26 14.613 1.791 0.434 0.589 0.840 0.560 CB 1.245 26 residues pruned to eliminate duplicates Z: 16 11.120 1.778 0.245 0.562 0.867 0.733 CB 1.410 16 residues pruned to eliminate duplicates Z: 19 11.237 1.720 0.334 0.524 0.833 0.556 CB 1.352 18 residues pruned to eliminate duplicates Z: 13 15.907 1.876 0.380 0.820 1.000 0.750 CB 1.344 13 residues pruned to eliminate duplicates Z: 13 12.483 1.823 0.396 0.578 0.917 0.667 CB 1.432 14 residues pruned to eliminate duplicates Z: 13 14.391 1.815 0.314 0.865 1.000 0.833 CB 1.276 13 residues pruned to eliminate duplicates Z: 16 10.641 1.755 0.325 0.576 0.800 0.467 CB 1.373 16 residues pruned to eliminate duplicates Z: 16 9.361 1.781 0.306 0.490 0.800 0.467 N 1.312 16 residues pruned to eliminate duplicates Z: 16 14.390 1.832 0.298 0.692 0.933 0.733 CB 1.405 16 residues pruned to eliminate duplicates Z: 16 15.840 1.826 0.250 0.808 1.000 0.733 CB 1.370 16 residues pruned to eliminate duplicates Z: 13 15.412 1.711 0.558 0.829 0.917 0.833 CB 1.370 13 residues pruned to eliminate duplicates Z: 17 19.186 1.823 0.423 0.830 0.938 0.812 CB 1.482 17 residues pruned to eliminate duplicates Z: 12 14.022 1.795 0.362 0.881 0.909 0.818 CB 1.377 12 residues pruned to eliminate duplicates Z: 9 6.196 1.582 0.212 0.618 0.875 0.625 O 1.168 7 residues pruned to eliminate duplicates Z: 13 18.730 1.821 0.503 0.900 1.000 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 8 6.287 1.444 0.657 0.686 0.857 0.429 N 0.977 8 residues pruned to eliminate duplicates Z: 17 13.500 1.666 0.414 0.746 0.875 0.438 CB 1.315 17 residues pruned to eliminate duplicates Z: 15 7.553 1.722 0.404 0.299 0.857 0.286 N 1.220 14 residues pruned to eliminate duplicates 6 1.733 1.450 0.518 0.174 0.800 0.600 CB 0.653 ? Z: 14 11.626 1.766 0.530 0.781 0.923 0.846 CB 1.009 15 residues pruned to eliminate duplicates Z: 13 11.042 1.715 0.410 0.820 1.000 0.917 CB 0.999 13 residues pruned to eliminate duplicates Z: 12 5.313 1.671 0.511 0.399 0.727 0.545 CB 0.970 12 residues pruned to eliminate duplicates Z: 21 10.324 1.694 0.392 0.569 0.900 0.550 CB 1.018 21 residues pruned to eliminate duplicates Z: 19 10.394 1.744 0.444 0.612 0.944 0.556 CB 0.926 19 residues pruned to eliminate duplicates Z: 20 10.885 1.700 0.507 0.577 0.947 0.474 CB 0.956 20 residues pruned to eliminate duplicates Z: 11 9.733 1.765 0.476 0.922 1.000 0.900 CB 0.831 11 residues pruned to eliminate duplicates Z: 15 10.870 1.761 0.492 0.708 0.857 0.714 CB 1.068 15 residues pruned to eliminate duplicates Z: 8 8.019 1.714 0.767 0.557 0.714 0.714 CB 1.326 8 residues pruned to eliminate duplicates Z: 13 11.298 1.591 0.675 0.834 0.917 0.500 CB 1.001 13 residues pruned to eliminate duplicates Z: 22 10.535 1.691 0.626 0.541 0.857 0.429 CB 0.937 21 residues pruned to eliminate duplicates Z: 7 8.552 1.642 0.589 0.765 1.000 0.833 CB 1.057 7 residues pruned to eliminate duplicates Z: 18 16.007 1.924 0.177 0.832 1.000 0.765 CB 1.286 18 residues pruned to eliminate duplicates Z: 14 15.099 1.949 0.364 0.781 1.000 0.769 CB 1.229 14 residues pruned to eliminate duplicates Z: 20 15.930 1.988 0.254 0.722 0.947 0.684 CB 1.266 20 residues pruned to eliminate duplicates Z: 20 16.409 1.971 0.301 0.730 1.000 0.789 CB 1.194 20 residues pruned to eliminate duplicates Z: 19 14.600 1.995 0.232 0.776 0.944 0.778 CB 1.162 19 residues pruned to eliminate duplicates Z: 21 14.599 2.012 0.266 0.679 0.900 0.650 CB 1.207 21 residues pruned to eliminate duplicates Z: 19 22.290 2.065 0.623 0.769 1.000 0.889 CB 1.235 19 residues pruned to eliminate duplicates Z: 21 22.450 2.024 0.522 0.776 0.950 0.750 CB 1.344 21 residues pruned to eliminate duplicates Z: 22 19.277 1.985 0.564 0.739 0.905 0.762 CB 1.209 22 residues pruned to eliminate duplicates Z: 16 15.108 1.963 0.485 0.720 0.933 0.867 CB 1.175 16 residues pruned to eliminate duplicates Z: 22 22.071 1.982 0.672 0.710 0.905 0.714 CB 1.328 22 residues pruned to eliminate duplicates Z: 22 17.048 1.955 0.475 0.671 0.857 0.762 CB 1.286 22 residues pruned to eliminate duplicates Z: 20 20.504 2.064 0.532 0.753 0.947 0.684 CB 1.253 20 residues pruned to eliminate duplicates Z: 19 23.657 2.100 0.648 0.773 0.944 0.778 CB 1.340 19 residues pruned to eliminate duplicates Z: 21 18.188 1.982 0.601 0.734 0.900 0.850 CB 1.153 21 residues pruned to eliminate duplicates Z: 19 26.579 2.043 0.610 0.851 1.000 0.944 CB 1.410 19 residues pruned to eliminate duplicates Z: 7 6.959 1.608 0.694 0.462 0.833 0.667 CB 1.301 7 residues pruned to eliminate duplicates Z: 17 15.452 2.049 0.501 0.572 0.812 0.500 CB 1.443 19 residues pruned to eliminate duplicates Z: 11 14.344 1.920 0.629 0.722 0.900 0.400 CB 1.318 10 residues pruned to eliminate duplicates Z: 8 14.443 1.998 0.877 0.846 1.000 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 14 12.872 1.985 0.522 0.609 0.923 0.538 CB 1.155 14 residues pruned to eliminate duplicates Z: 10 17.553 2.093 0.556 0.837 0.889 0.556 CB 1.512 10 residues pruned to eliminate duplicates Z: 12 15.959 1.860 0.459 0.776 1.000 0.636 CB 1.390 12 residues pruned to eliminate duplicates Z: 13 20.819 2.121 0.642 0.660 1.000 0.750 CB 1.488 13 residues pruned to eliminate duplicates Z: 19 13.754 2.010 0.149 0.561 0.889 0.667 CB 1.489 19 residues pruned to eliminate duplicates Z: 13 16.450 2.042 0.278 0.677 0.917 0.583 CB 1.687 13 residues pruned to eliminate duplicates Z: 7 5.808 1.846 0.162 0.845 0.833 0.667 CB 0.987 7 residues pruned to eliminate duplicates Z: 11 11.812 1.861 0.452 0.754 1.000 0.700 CB 1.102 11 residues pruned to eliminate duplicates Z: 12 10.954 1.922 0.314 0.729 0.909 0.545 CB 1.171 12 residues pruned to eliminate duplicates Z: 14 17.438 1.960 0.536 0.862 1.000 0.846 CB 1.180 14 residues pruned to eliminate duplicates Z: 10 11.466 1.972 0.396 0.798 1.000 0.889 CB 1.070 10 residues pruned to eliminate duplicates Z: 15 11.019 1.919 0.421 0.690 0.857 0.714 CB 1.058 15 residues pruned to eliminate duplicates Z: 12 13.183 1.999 0.517 0.823 0.909 0.909 CB 1.090 12 residues pruned to eliminate duplicates Z: 13 11.993 1.871 0.531 0.786 0.917 0.667 CB 1.025 13 residues pruned to eliminate duplicates Z: 15 16.973 1.945 0.527 0.827 1.000 0.857 CB 1.151 15 residues pruned to eliminate duplicates Z: 30 20.264 1.834 0.604 0.683 0.966 0.897 CB 1.120 24 residues pruned to eliminate duplicates Z: 16 19.909 1.951 0.712 0.845 1.000 0.733 CB 1.144 16 residues pruned to eliminate duplicates Z: 23 14.487 1.817 0.468 0.553 0.864 0.545 CB 1.272 23 residues pruned to eliminate duplicates Z: 26 16.306 1.816 0.380 0.664 0.920 0.720 CB 1.216 26 residues pruned to eliminate duplicates Z: 13 8.246 1.951 0.401 0.593 0.750 0.333 CB 1.063 13 residues pruned to eliminate duplicates Z: 8 9.481 1.693 0.412 0.619 1.000 0.571 O 1.341 8 residues pruned to eliminate duplicates Z: 16 9.081 1.580 0.427 0.492 0.867 0.533 N 1.210 16 residues pruned to eliminate duplicates Z: 26 12.957 1.781 0.446 0.563 0.880 0.680 CB 1.076 26 residues pruned to eliminate duplicates Z: 14 9.198 1.811 0.325 0.469 0.769 0.462 CB 1.428 14 residues pruned to eliminate duplicates Z: 14 8.925 1.720 0.469 0.466 0.923 0.462 CB 1.098 14 residues pruned to eliminate duplicates Z: 11 7.044 1.717 0.242 0.496 0.800 0.700 CB 1.312 11 residues pruned to eliminate duplicates Z: 17 8.548 1.663 0.415 0.457 0.750 0.500 CB 1.265 17 residues pruned to eliminate duplicates Z: 15 12.161 1.629 0.549 0.592 0.929 0.571 N 1.271 15 residues pruned to eliminate duplicates Z: 29 20.927 1.825 0.685 0.703 0.893 0.750 CB 1.197 30 residues pruned to eliminate duplicates Z: 8 4.523 1.708 0.446 0.802 0.857 0.857 CB 0.620 8 residues pruned to eliminate duplicates Z: 16 10.558 1.732 0.423 0.693 0.933 0.667 CB 0.993 16 residues pruned to eliminate duplicates Z: 19 13.001 1.670 0.620 0.592 0.944 0.667 CB 1.099 15 residues pruned to eliminate duplicates Z: 7 4.166 1.745 0.608 0.804 0.833 0.667 CB 0.558 9 residues pruned to eliminate duplicates Z: 6 5.770 1.700 0.585 0.769 0.800 0.800 CB 0.944 6 residues pruned to eliminate duplicates 241 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 18 D: 26 E: 13 F: 52 G: 19 H: 22 I: 17 J: 17 K: 32 L: 9 CC for partial structure against native data = 35.21 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.740, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.748, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.754, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.753, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.752, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.751, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.750, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.748, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1154 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 16.431 1.986 0.249 0.843 0.923 0.846 CB 1.482 B: 11 20.404 2.020 0.559 0.863 1.000 0.600 CB 1.503 C: 17 19.682 1.949 0.551 0.932 1.000 0.938 CB 1.137 14 residues pruned to eliminate duplicates D: 14 10.968 2.017 0.507 0.462 0.769 0.692 CB 1.352 E: 20 22.931 1.735 0.706 0.906 1.000 0.737 CB 1.264 F: 11 14.335 1.898 0.360 0.900 1.000 0.900 CB 1.254 G: 12 5.708 1.851 0.638 0.335 0.818 0.545 CB 0.831 10 residues pruned to eliminate duplicates H: 34 21.143 1.906 0.555 0.498 0.879 0.485 CB 1.416 16 residues pruned to eliminate duplicates I: 15 18.551 2.083 0.407 0.879 0.929 0.857 CB 1.321 15 residues pruned to eliminate duplicates J: 9 8.978 2.017 0.113 0.654 0.875 0.625 CB 1.401 9 residues pruned to eliminate duplicates K: 12 13.670 1.829 0.435 0.853 0.818 0.818 CB 1.418 11 residues pruned to eliminate duplicates L: 15 13.465 1.914 0.129 0.940 1.000 1.000 CB 1.156 15 residues pruned to eliminate duplicates M: 19 16.867 1.873 0.295 0.868 0.944 0.833 CB 1.269 N: 17 25.389 1.860 0.701 0.888 1.000 0.750 CB 1.446 17 residues pruned to eliminate duplicates O: 17 16.209 1.881 0.721 0.829 0.938 0.438 CB 1.005 P: 29 16.200 1.825 0.649 0.546 0.929 0.607 CB 1.048 Q: 12 13.421 1.788 0.326 0.874 1.000 0.727 CB 1.241 13 residues pruned to eliminate duplicates R: 7 5.910 1.725 0.578 0.325 0.833 0.667 CB 1.288 7 residues pruned to eliminate duplicates S: 10 5.936 1.900 0.128 0.531 0.889 0.667 CB 1.008 T: 21 21.150 1.789 0.413 0.867 1.000 0.700 CB 1.368 19 residues pruned to eliminate duplicates U: 15 7.133 1.937 0.283 0.369 0.643 0.429 CB 1.373 15 residues pruned to eliminate duplicates V: 19 17.102 2.010 0.594 0.461 0.944 0.500 CB 1.386 19 residues pruned to eliminate duplicates W: 22 19.446 1.729 0.572 0.817 0.905 0.762 CB 1.311 21 residues pruned to eliminate duplicates X: 15 24.399 2.019 0.717 0.912 1.000 1.000 CB 1.332 15 residues pruned to eliminate duplicates Y: 12 15.215 1.916 0.601 0.504 0.909 0.818 CB 1.639 12 residues pruned to eliminate duplicates Z: 30 18.531 1.983 0.535 0.563 0.828 0.655 CB 1.285 30 residues pruned to eliminate duplicates Z: 12 21.225 1.887 0.759 0.773 1.000 0.727 CB 1.515 11 residues pruned to eliminate duplicates Z: 10 9.215 1.862 0.722 0.594 0.778 0.778 CB 1.126 Z: 26 14.857 1.938 0.474 0.518 0.840 0.560 CB 1.216 33 residues pruned to eliminate duplicates Z: 11 14.874 1.999 0.929 0.818 0.800 0.700 CB 1.156 11 residues pruned to eliminate duplicates Z: 15 27.386 2.026 0.801 0.921 1.000 0.786 CB 1.412 15 residues pruned to eliminate duplicates Z: 17 17.026 1.739 0.675 0.834 0.875 0.750 CB 1.252 17 residues pruned to eliminate duplicates Z: 18 9.529 1.906 0.262 0.639 0.647 0.529 CB 1.303 28 residues pruned to eliminate duplicates Z: 13 20.550 2.122 0.547 0.705 1.000 0.833 CB 1.499 12 residues pruned to eliminate duplicates Z: 14 15.257 1.975 0.311 0.913 1.000 1.000 CB 1.157 14 residues pruned to eliminate duplicates Z: 16 20.885 1.809 0.881 0.889 1.000 0.733 CB 1.141 16 residues pruned to eliminate duplicates Z: 14 13.113 1.713 0.248 0.892 0.923 0.923 O 1.325 Z: 17 11.254 1.714 0.608 0.454 0.938 0.500 CB 1.141 16 residues pruned to eliminate duplicates Z: 16 27.486 2.079 0.634 0.926 1.000 0.933 CB 1.465 16 residues pruned to eliminate duplicates Z: 29 22.077 2.039 0.653 0.538 0.893 0.607 CB 1.336 29 residues pruned to eliminate duplicates Z: 15 15.910 1.860 0.373 0.894 1.000 0.714 CB 1.194 15 residues pruned to eliminate duplicates Z: 9 2.898 1.727 -0.107 0.331 0.875 0.625 CB 0.913 9 residues pruned to eliminate duplicates Z: 11 11.957 1.690 0.950 0.851 0.700 0.400 CB 1.213 11 residues pruned to eliminate duplicates Z: 6 3.802 1.600 0.323 0.508 1.000 0.400 CB 0.797 Z: 20 20.114 1.757 0.588 0.880 1.000 0.684 CB 1.198 19 residues pruned to eliminate duplicates Z: 6 6.377 1.773 -0.037 0.586 1.000 0.800 O 1.539 Z: 20 14.121 1.987 0.508 0.561 0.895 0.579 CB 1.139 13 residues pruned to eliminate duplicates Z: 12 15.133 1.772 0.849 0.873 1.000 0.636 CB 1.015 Z: 15 15.193 1.763 0.567 0.863 0.929 0.786 CB 1.161 15 residues pruned to eliminate duplicates Z: 17 24.178 1.865 0.905 0.940 0.938 0.875 CB 1.259 17 residues pruned to eliminate duplicates Z: 6 5.180 1.543 1.137 0.471 0.800 0.600 CB 0.905 Z: 30 20.675 2.016 0.672 0.437 0.897 0.586 CB 1.357 30 residues pruned to eliminate duplicates Z: 6 3.225 1.786 0.054 0.644 0.800 0.800 CB 0.837 Z: 8 5.853 1.621 0.248 0.579 0.857 0.714 N 1.183 Z: 22 9.809 1.652 0.448 0.517 0.714 0.571 CB 1.231 22 residues pruned to eliminate duplicates Z: 11 7.996 1.903 0.304 0.539 0.900 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 8 2.673 1.539 0.613 0.205 0.714 0.143 CB 0.809 Z: 28 17.828 1.953 0.600 0.619 0.926 0.778 CB 1.060 26 residues pruned to eliminate duplicates Z: 7 8.738 1.758 0.379 0.611 1.000 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 10 8.436 1.740 0.738 0.807 1.000 0.889 CB 0.711 Z: 7 6.292 2.030 0.069 0.841 1.000 0.833 CB 0.883 7 residues pruned to eliminate duplicates Z: 12 13.209 1.619 0.848 0.873 0.818 0.727 CB 1.185 13 residues pruned to eliminate duplicates Z: 22 21.926 1.705 0.482 0.881 1.000 0.810 CB 1.371 22 residues pruned to eliminate duplicates Z: 6 2.588 1.583 0.234 0.440 0.800 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 13 8.007 1.813 0.258 0.470 0.750 0.500 CB 1.393 Z: 7 2.454 1.678 -0.094 0.417 0.667 0.333 CB 1.078 Z: 13 12.666 1.720 0.204 0.852 1.000 0.833 O 1.306 13 residues pruned to eliminate duplicates Z: 10 15.708 2.041 0.663 0.835 1.000 0.778 CB 1.155 10 residues pruned to eliminate duplicates Z: 21 12.806 1.778 0.313 0.582 0.950 0.650 CB 1.193 11 residues pruned to eliminate duplicates Z: 15 26.412 2.105 0.588 0.914 1.000 1.000 CB 1.493 15 residues pruned to eliminate duplicates Z: 17 15.521 1.873 0.584 0.834 0.875 0.625 CB 1.120 17 residues pruned to eliminate duplicates Z: 16 15.530 1.998 0.443 0.553 0.933 0.667 CB 1.415 16 residues pruned to eliminate duplicates Z: 10 24.199 2.162 0.707 0.854 1.000 0.889 CB 1.615 10 residues pruned to eliminate duplicates Z: 8 11.009 1.890 0.687 0.484 1.000 0.714 CB 1.326 8 residues pruned to eliminate duplicates Z: 19 19.195 1.801 0.643 0.893 1.000 0.722 CB 1.097 19 residues pruned to eliminate duplicates Z: 11 12.353 1.771 0.467 0.850 0.900 0.700 CB 1.237 11 residues pruned to eliminate duplicates Z: 12 10.878 1.729 0.824 0.788 0.909 0.455 CB 0.889 12 residues pruned to eliminate duplicates Z: 9 2.471 1.719 -0.024 0.265 0.750 0.500 CB 0.908 Z: 17 15.218 1.843 0.571 0.893 1.000 0.812 CB 0.943 15 residues pruned to eliminate duplicates Z: 9 8.316 1.801 0.890 0.913 1.000 1.000 CB 0.611 9 residues pruned to eliminate duplicates Z: 19 18.777 1.804 0.379 0.918 0.944 0.944 CB 1.328 19 residues pruned to eliminate duplicates Z: 31 14.589 1.772 0.483 0.576 0.867 0.600 CB 1.087 40 residues pruned to eliminate duplicates Z: 7 2.025 1.257 0.564 0.338 0.667 0.667 CB 0.753 Z: 12 12.319 1.888 0.555 0.591 0.818 0.545 CB 1.417 Z: 17 13.873 1.766 0.273 0.690 0.938 0.750 CB 1.383 19 residues pruned to eliminate duplicates Z: 9 5.533 1.816 0.556 0.854 0.875 0.750 CB 0.584 Z: 15 5.848 1.558 0.707 0.360 0.643 0.357 CB 1.063 Z: 10 6.744 1.741 0.315 0.857 0.889 0.778 CB 0.814 10 residues pruned to eliminate duplicates Z: 11 10.355 1.773 0.379 0.806 0.900 0.700 CB 1.140 11 residues pruned to eliminate duplicates Z: 7 4.643 1.918 0.113 0.496 0.833 0.667 CB 1.070 8 residues pruned to eliminate duplicates Z: 10 8.571 1.773 0.434 0.621 1.000 0.667 CB 1.002 Z: 20 17.099 1.840 0.679 0.616 0.895 0.737 CB 1.272 21 residues pruned to eliminate duplicates Z: 9 6.812 1.817 0.119 0.565 0.875 0.625 CB 1.271 Z: 6 3.720 1.708 0.168 0.564 1.000 0.600 CB 0.784 Z: 7 9.556 1.760 0.962 0.841 1.000 0.833 CB 0.842 Z: 8 5.280 1.773 0.600 0.767 1.000 0.857 CB 0.555 4 residues pruned to eliminate duplicates Z: 21 17.020 1.778 0.543 0.802 0.950 0.400 CB 1.122 21 residues pruned to eliminate duplicates Z: 9 7.703 1.779 0.520 0.866 0.875 0.875 CB 0.843 9 residues pruned to eliminate duplicates Z: 14 12.894 1.765 0.812 0.637 0.923 0.538 CB 1.065 24 residues pruned to eliminate duplicates Z: 7 3.134 1.481 0.421 0.198 0.833 0.333 O 1.044 7 residues pruned to eliminate duplicates Z: 16 12.073 1.812 0.472 0.818 0.800 0.533 CB 1.108 16 residues pruned to eliminate duplicates Z: 21 12.089 1.818 0.293 0.614 0.900 0.600 CB 1.146 21 residues pruned to eliminate duplicates Z: 14 9.997 1.847 0.436 0.526 0.769 0.538 CB 1.325 14 residues pruned to eliminate duplicates Z: 10 7.732 1.709 0.275 0.620 1.000 0.667 CB 1.056 9 residues pruned to eliminate duplicates Z: 18 18.535 1.795 0.460 0.886 1.000 0.706 CB 1.237 18 residues pruned to eliminate duplicates Z: 8 2.891 1.468 0.644 0.223 0.714 0.429 CB 0.876 8 residues pruned to eliminate duplicates 6 1.393 1.774 1.151 0.868 1.000 0.800 CB 0.119 ? Z: 21 19.161 1.722 0.571 0.833 0.950 0.500 CB 1.251 21 residues pruned to eliminate duplicates 6 1.161 1.583 0.066 0.293 1.000 0.600 CB 0.388 ? Z: 6 5.114 1.575 0.177 0.777 1.000 0.800 CB 0.967 Z: 17 8.466 1.837 0.288 0.453 0.812 0.562 CB 1.155 17 residues pruned to eliminate duplicates Z: 10 11.146 1.810 0.531 0.620 0.889 0.667 CB 1.346 Z: 18 20.653 1.799 0.657 0.885 1.000 0.706 CB 1.213 18 residues pruned to eliminate duplicates Z: 10 3.004 1.692 0.119 0.310 0.778 0.444 CB 0.840 Z: 15 25.289 2.025 0.711 0.932 1.000 1.000 CB 1.362 15 residues pruned to eliminate duplicates Z: 12 6.108 1.715 0.600 0.291 0.636 0.455 N 1.333 Z: 6 3.702 1.571 0.609 0.281 0.800 0.600 N 1.049 Z: 7 6.182 1.848 0.533 0.489 0.667 0.500 CB 1.352 7 residues pruned to eliminate duplicates Z: 12 13.284 1.768 0.884 0.640 0.909 0.364 CB 1.161 12 residues pruned to eliminate duplicates Z: 15 24.700 2.011 0.746 0.929 1.000 0.929 CB 1.316 17 residues pruned to eliminate duplicates Z: 15 12.802 1.820 0.516 0.549 0.929 0.786 CB 1.273 15 residues pruned to eliminate duplicates Z: 6 3.853 1.863 0.712 0.523 1.000 0.400 CB 0.528 Z: 7 8.929 1.844 0.352 0.835 1.000 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 18 20.307 2.094 0.467 0.691 0.941 0.824 CB 1.430 25 residues pruned to eliminate duplicates Z: 6 2.868 1.679 0.154 0.415 0.800 0.400 CB 0.904 6 residues pruned to eliminate duplicates Z: 21 8.110 1.540 0.532 0.491 0.850 0.400 CB 0.913 21 residues pruned to eliminate duplicates Z: 10 9.898 1.781 0.727 0.646 0.778 0.667 CB 1.204 10 residues pruned to eliminate duplicates Z: 20 19.475 1.724 0.836 0.903 1.000 0.632 CB 1.006 20 residues pruned to eliminate duplicates Z: 14 13.961 1.730 0.478 0.805 0.923 0.769 CB 1.257 14 residues pruned to eliminate duplicates Z: 12 11.752 1.913 0.275 0.880 1.000 0.909 CB 1.053 12 residues pruned to eliminate duplicates Z: 7 3.461 1.430 0.625 0.246 0.667 0.500 O 1.224 Z: 7 11.964 1.985 0.093 0.805 1.000 0.833 CB 1.725 Z: 15 8.914 1.735 0.099 0.618 0.929 0.643 CB 1.203 15 residues pruned to eliminate duplicates Z: 13 8.510 1.637 0.600 0.594 0.917 0.750 CB 0.935 13 residues pruned to eliminate duplicates Z: 10 6.322 1.756 0.238 0.806 1.000 0.889 CB 0.742 10 residues pruned to eliminate duplicates Z: 20 11.282 1.712 0.603 0.393 0.895 0.526 CB 1.180 20 residues pruned to eliminate duplicates Z: 9 10.426 1.733 0.922 0.811 0.875 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 9 12.942 1.785 0.684 0.753 0.875 0.875 CB 1.388 9 residues pruned to eliminate duplicates Z: 8 2.771 1.667 -0.030 0.192 0.714 0.286 N 1.310 Z: 7 5.346 1.889 0.133 0.716 1.000 0.500 CB 0.838 Z: 18 19.368 1.906 0.430 0.906 0.941 0.824 CB 1.302 18 residues pruned to eliminate duplicates Z: 13 13.151 1.696 0.552 0.670 1.000 0.750 CB 1.233 13 residues pruned to eliminate duplicates Z: 14 11.839 1.781 0.845 0.825 0.846 0.308 CB 0.891 14 residues pruned to eliminate duplicates Z: 11 10.019 1.750 0.484 0.599 0.800 0.600 N 1.387 11 residues pruned to eliminate duplicates Z: 11 7.904 1.765 0.576 0.408 0.800 0.400 N 1.237 23 residues pruned to eliminate duplicates Z: 11 5.916 1.687 0.273 0.499 0.800 0.600 CB 1.089 11 residues pruned to eliminate duplicates Z: 7 2.975 1.575 0.282 0.577 0.667 0.500 CB 0.838 7 residues pruned to eliminate duplicates 6 1.932 1.533 0.019 0.287 0.800 0.400 CB 0.879 ? Z: 9 5.021 1.530 0.379 0.481 0.750 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 8 5.550 1.702 0.831 0.749 0.714 0.429 CB 0.755 8 residues pruned to eliminate duplicates Z: 13 15.238 1.715 0.498 0.815 1.000 0.750 CB 1.302 13 residues pruned to eliminate duplicates Z: 10 7.716 1.840 0.705 0.886 1.000 0.889 CB 0.592 Using tripeptides from previous cycle as seeds Z: 7 3.061 1.561 0.051 0.617 0.833 0.500 CB 0.819 5 residues pruned to eliminate duplicates Z: 12 14.742 1.860 0.426 0.926 1.000 0.909 CB 1.175 12 residues pruned to eliminate duplicates Z: 12 17.399 1.894 0.393 0.925 1.000 0.909 CB 1.394 12 residues pruned to eliminate duplicates Z: 12 13.927 1.935 0.105 0.926 1.000 0.909 CB 1.377 12 residues pruned to eliminate duplicates Z: 15 16.127 1.765 0.583 0.744 0.929 0.643 CB 1.335 15 residues pruned to eliminate duplicates Z: 11 17.711 1.785 1.038 0.886 0.900 0.300 CB 1.235 11 residues pruned to eliminate duplicates Z: 12 15.874 1.867 0.689 0.856 0.909 0.545 CB 1.231 12 residues pruned to eliminate duplicates Z: 11 16.045 1.808 0.916 0.774 0.900 0.400 CB 1.277 11 residues pruned to eliminate duplicates Z: 11 17.563 1.971 0.803 0.820 0.900 0.800 CB 1.316 11 residues pruned to eliminate duplicates Z: 15 15.009 1.874 0.731 0.883 0.929 0.571 CB 0.963 15 residues pruned to eliminate duplicates Z: 8 6.408 1.622 0.794 0.525 0.714 0.571 CB 1.136 Z: 18 22.345 1.854 0.660 0.920 0.941 0.824 CB 1.318 19 residues pruned to eliminate duplicates Z: 20 15.748 1.613 0.721 0.858 0.947 0.684 CB 1.012 20 residues pruned to eliminate duplicates Z: 25 15.679 1.759 0.562 0.615 0.917 0.500 CB 1.140 37 residues pruned to eliminate duplicates Z: 21 11.183 1.650 0.712 0.537 0.850 0.350 CB 1.004 21 residues pruned to eliminate duplicates Z: 24 14.301 1.799 0.523 0.657 0.826 0.565 CB 1.139 24 residues pruned to eliminate duplicates Z: 26 15.871 1.819 0.570 0.578 0.880 0.760 CB 1.172 26 residues pruned to eliminate duplicates Z: 29 17.086 1.795 0.560 0.607 0.893 0.571 CB 1.167 29 residues pruned to eliminate duplicates Z: 23 16.280 1.867 0.546 0.698 0.864 0.636 CB 1.162 23 residues pruned to eliminate duplicates Z: 17 14.724 1.720 0.603 0.723 0.875 0.500 CB 1.247 17 residues pruned to eliminate duplicates Z: 17 22.807 1.898 0.635 0.864 0.875 0.750 CB 1.540 17 residues pruned to eliminate duplicates Z: 19 20.482 1.818 0.689 0.738 1.000 0.833 CB 1.270 19 residues pruned to eliminate duplicates Z: 31 16.771 1.794 0.581 0.533 0.833 0.433 CB 1.254 31 residues pruned to eliminate duplicates Z: 18 19.893 1.871 0.475 0.828 0.882 0.765 CB 1.492 18 residues pruned to eliminate duplicates Z: 33 18.020 1.734 0.500 0.589 0.875 0.500 CB 1.285 44 residues pruned to eliminate duplicates Z: 19 20.088 1.812 0.719 0.890 0.889 0.778 CB 1.230 19 residues pruned to eliminate duplicates Z: 22 18.506 1.851 0.707 0.654 0.905 0.571 CB 1.224 24 residues pruned to eliminate duplicates Z: 16 23.086 1.867 0.669 0.844 1.000 0.800 CB 1.424 16 residues pruned to eliminate duplicates Z: 25 18.703 1.850 0.632 0.640 0.958 0.667 CB 1.157 25 residues pruned to eliminate duplicates Z: 18 20.290 1.880 0.731 0.792 0.882 0.706 CB 1.326 18 residues pruned to eliminate duplicates Z: 23 21.529 1.871 0.612 0.690 0.955 0.545 CB 1.339 23 residues pruned to eliminate duplicates Z: 20 18.165 1.744 0.709 0.715 0.895 0.632 CB 1.286 20 residues pruned to eliminate duplicates Z: 8 3.669 1.919 0.361 0.137 0.571 0.286 CB 1.460 Z: 6 3.809 1.442 0.960 0.279 0.800 0.200 CA 0.966 6 residues pruned to eliminate duplicates Z: 7 9.818 1.987 0.748 0.656 1.000 1.000 CB 0.998 9 residues pruned to eliminate duplicates Z: 8 2.989 1.604 0.432 0.315 0.571 0.000 CB 1.056 Z: 6 4.075 1.509 0.753 0.236 1.000 0.400 CB 0.935 6 residues pruned to eliminate duplicates Z: 6 3.774 1.650 0.499 0.310 0.800 0.400 N 1.053 6 residues pruned to eliminate duplicates Z: 8 12.739 2.021 0.674 0.561 0.857 0.571 CB 1.565 8 residues pruned to eliminate duplicates Z: 18 17.310 2.008 0.564 0.502 0.882 0.529 CB 1.512 26 residues pruned to eliminate duplicates Z: 18 13.849 1.981 0.383 0.459 0.882 0.588 CB 1.448 18 residues pruned to eliminate duplicates Z: 17 16.086 1.961 0.569 0.506 0.938 0.562 CB 1.386 17 residues pruned to eliminate duplicates Z: 30 20.580 2.003 0.481 0.487 0.862 0.586 CB 1.514 30 residues pruned to eliminate duplicates Z: 18 21.916 2.049 0.715 0.554 0.941 0.706 CB 1.525 18 residues pruned to eliminate duplicates Z: 6 3.609 1.337 0.593 0.321 1.000 0.600 O 0.923 6 residues pruned to eliminate duplicates Z: 29 24.202 2.015 0.721 0.543 0.857 0.607 CB 1.475 29 residues pruned to eliminate duplicates Z: 39 19.680 1.906 0.550 0.584 0.842 0.605 CB 1.184 39 residues pruned to eliminate duplicates Z: 33 21.840 1.919 0.605 0.482 0.938 0.594 CB 1.362 33 residues pruned to eliminate duplicates Z: 12 14.900 2.053 0.610 0.576 0.909 0.727 CB 1.390 12 residues pruned to eliminate duplicates Z: 25 13.217 1.850 0.396 0.479 0.833 0.625 CB 1.281 25 residues pruned to eliminate duplicates Z: 33 21.786 1.985 0.646 0.472 0.844 0.594 CB 1.436 33 residues pruned to eliminate duplicates Z: 31 17.982 1.999 0.570 0.448 0.867 0.600 CB 1.273 31 residues pruned to eliminate duplicates Z: 14 11.750 1.975 0.600 0.492 0.846 0.769 CB 1.229 14 residues pruned to eliminate duplicates Z: 31 16.751 2.027 0.468 0.400 0.833 0.533 CB 1.371 31 residues pruned to eliminate duplicates Z: 17 14.030 1.948 0.620 0.477 0.875 0.625 CB 1.300 17 residues pruned to eliminate duplicates Z: 34 20.369 2.032 0.606 0.443 0.818 0.576 CB 1.408 34 residues pruned to eliminate duplicates Z: 32 23.775 2.067 0.648 0.508 0.871 0.581 CB 1.428 32 residues pruned to eliminate duplicates Z: 47 23.126 1.935 0.530 0.534 0.848 0.565 CB 1.314 47 residues pruned to eliminate duplicates Z: 27 15.275 1.891 0.495 0.523 0.808 0.577 CB 1.282 27 residues pruned to eliminate duplicates Z: 22 12.400 1.990 0.209 0.532 0.810 0.714 CB 1.347 22 residues pruned to eliminate duplicates Z: 19 16.832 1.798 0.569 0.719 0.889 0.500 CB 1.297 19 residues pruned to eliminate duplicates Z: 8 6.618 1.918 -0.061 0.761 1.000 0.857 CB 1.101 8 residues pruned to eliminate duplicates Z: 9 7.930 1.869 0.184 0.643 0.875 0.500 CB 1.266 9 residues pruned to eliminate duplicates Z: 8 4.441 1.797 -0.030 0.753 0.857 0.571 CB 0.896 8 residues pruned to eliminate duplicates Z: 21 15.857 1.854 0.443 0.860 0.900 0.750 CB 1.083 21 residues pruned to eliminate duplicates Z: 15 10.342 1.750 0.313 0.726 0.857 0.357 CB 1.144 15 residues pruned to eliminate duplicates Z: 31 14.679 1.764 0.474 0.558 0.767 0.367 CB 1.270 41 residues pruned to eliminate duplicates Z: 15 17.852 1.847 0.696 0.863 0.929 0.643 CB 1.204 15 residues pruned to eliminate duplicates Z: 23 16.978 1.887 0.507 0.710 0.864 0.545 CB 1.218 23 residues pruned to eliminate duplicates Z: 21 16.176 1.751 0.702 0.644 1.000 0.350 CB 1.061 21 residues pruned to eliminate duplicates Z: 12 17.794 1.857 0.975 0.768 0.909 0.636 CB 1.270 12 residues pruned to eliminate duplicates Z: 15 15.418 1.849 0.629 0.778 0.929 0.500 CB 1.153 15 residues pruned to eliminate duplicates Z: 39 23.077 1.863 0.622 0.632 0.895 0.737 CB 1.223 39 residues pruned to eliminate duplicates Z: 15 15.632 1.862 0.602 0.767 0.929 0.500 CB 1.191 15 residues pruned to eliminate duplicates Z: 15 12.821 1.738 0.472 0.650 0.929 0.571 CB 1.254 15 residues pruned to eliminate duplicates Z: 25 19.674 1.818 0.611 0.748 0.917 0.542 CB 1.199 25 residues pruned to eliminate duplicates Z: 23 18.673 1.773 0.552 0.728 1.000 0.636 CB 1.178 23 residues pruned to eliminate duplicates Z: 21 15.171 1.738 0.619 0.693 0.900 0.550 CB 1.123 21 residues pruned to eliminate duplicates Z: 7 4.435 1.537 0.441 0.533 0.667 0.000 N 1.187 7 residues pruned to eliminate duplicates Z: 14 13.120 1.782 0.585 0.636 0.923 0.462 CB 1.229 14 residues pruned to eliminate duplicates Z: 10 6.411 1.568 0.632 0.433 0.778 0.000 CB 1.151 10 residues pruned to eliminate duplicates Z: 14 4.991 1.625 0.137 0.545 0.692 0.462 CB 1.035 6 residues pruned to eliminate duplicates Z: 15 14.592 1.832 0.153 0.819 1.000 0.857 CB 1.400 15 residues pruned to eliminate duplicates Z: 11 9.114 1.766 0.431 0.590 0.800 0.500 CB 1.308 11 residues pruned to eliminate duplicates Z: 21 17.783 1.748 0.302 0.733 1.000 0.600 CB 1.416 18 residues pruned to eliminate duplicates Z: 11 15.809 1.819 0.509 0.857 1.000 0.700 O 1.342 11 residues pruned to eliminate duplicates Z: 18 17.630 1.832 0.349 0.787 0.941 0.824 CB 1.429 18 residues pruned to eliminate duplicates Z: 15 14.430 1.758 0.214 0.844 0.929 0.714 O 1.449 15 residues pruned to eliminate duplicates Z: 19 13.835 1.735 0.421 0.588 0.889 0.667 CB 1.368 19 residues pruned to eliminate duplicates Z: 17 15.802 1.824 0.369 0.612 0.938 0.688 CB 1.518 17 residues pruned to eliminate duplicates Z: 15 13.680 1.776 0.290 0.706 0.929 0.786 CB 1.425 15 residues pruned to eliminate duplicates Z: 21 13.444 1.771 0.226 0.659 0.850 0.650 CB 1.406 21 residues pruned to eliminate duplicates Z: 19 15.829 1.821 0.322 0.710 0.889 0.722 CB 1.441 19 residues pruned to eliminate duplicates Z: 22 15.975 1.725 0.317 0.710 0.905 0.667 N 1.402 22 residues pruned to eliminate duplicates Z: 21 13.991 1.755 0.297 0.632 0.850 0.700 CB 1.428 21 residues pruned to eliminate duplicates Z: 19 14.373 1.790 0.338 0.737 0.833 0.778 N 1.372 19 residues pruned to eliminate duplicates Z: 21 16.206 1.746 0.446 0.648 0.900 0.600 N 1.389 22 residues pruned to eliminate duplicates Z: 8 6.004 1.619 0.650 0.510 0.857 0.571 CB 0.982 8 residues pruned to eliminate duplicates Z: 14 6.926 1.716 0.418 0.438 0.769 0.385 CB 1.094 12 residues pruned to eliminate duplicates Z: 8 7.999 1.751 0.808 0.758 0.857 0.571 CB 0.885 8 residues pruned to eliminate duplicates Z: 18 11.883 1.876 0.446 0.683 0.765 0.647 CB 1.174 18 residues pruned to eliminate duplicates Z: 18 13.888 1.856 0.418 0.597 1.000 0.588 CB 1.166 20 residues pruned to eliminate duplicates Z: 11 12.438 1.747 0.567 0.765 0.900 0.800 CB 1.262 11 residues pruned to eliminate duplicates Z: 18 13.843 1.822 0.391 0.664 0.941 0.706 CB 1.209 17 residues pruned to eliminate duplicates Z: 13 11.726 1.697 0.499 0.782 0.917 0.500 CB 1.133 13 residues pruned to eliminate duplicates Z: 14 9.582 1.610 0.703 0.728 0.846 0.538 CB 0.933 14 residues pruned to eliminate duplicates Z: 7 7.584 1.800 0.459 0.691 0.833 0.667 CB 1.187 8 residues pruned to eliminate duplicates Z: 14 12.282 1.614 0.805 0.796 0.923 0.462 CB 0.978 13 residues pruned to eliminate duplicates Z: 9 6.768 1.506 0.658 0.716 1.000 0.625 CB 0.788 8 residues pruned to eliminate duplicates Z: 16 15.785 1.877 0.166 0.945 1.000 1.000 CB 1.290 16 residues pruned to eliminate duplicates Z: 16 11.366 1.848 0.468 0.643 0.867 0.733 CB 1.092 16 residues pruned to eliminate duplicates Z: 19 14.255 1.995 0.347 0.668 0.889 0.611 CB 1.204 19 residues pruned to eliminate duplicates Z: 12 11.483 1.773 0.611 0.600 0.818 0.364 CB 1.348 12 residues pruned to eliminate duplicates Z: 18 19.986 2.019 0.650 0.800 0.941 0.882 CB 1.189 18 residues pruned to eliminate duplicates Z: 16 19.338 2.070 0.589 0.791 0.933 0.800 CB 1.260 16 residues pruned to eliminate duplicates Z: 20 20.551 1.994 0.608 0.764 0.947 0.737 CB 1.228 20 residues pruned to eliminate duplicates Z: 15 16.891 2.048 0.807 0.844 0.929 0.786 CB 0.977 15 residues pruned to eliminate duplicates Z: 19 14.781 2.041 0.542 0.705 0.889 0.722 CB 1.033 19 residues pruned to eliminate duplicates Z: 17 19.674 2.001 0.762 0.709 1.000 0.688 CB 1.154 17 residues pruned to eliminate duplicates Z: 21 18.573 1.990 0.610 0.671 0.950 0.650 CB 1.165 21 residues pruned to eliminate duplicates Z: 16 21.114 2.082 0.652 0.796 0.933 0.800 CB 1.311 16 residues pruned to eliminate duplicates Z: 19 16.398 1.983 0.465 0.707 0.833 0.778 CB 1.323 19 residues pruned to eliminate duplicates Z: 19 19.517 2.019 0.609 0.760 0.889 0.667 CB 1.265 19 residues pruned to eliminate duplicates Z: 20 22.126 1.873 0.819 0.757 1.000 0.789 CB 1.185 20 residues pruned to eliminate duplicates Z: 18 14.405 2.041 0.466 0.623 0.882 0.765 CB 1.178 18 residues pruned to eliminate duplicates Z: 18 14.684 2.068 0.502 0.631 0.824 0.706 CB 1.231 18 residues pruned to eliminate duplicates Z: 12 7.699 1.900 0.357 0.512 0.818 0.636 CB 1.087 12 residues pruned to eliminate duplicates Z: 6 4.999 1.547 0.443 0.473 0.800 0.600 CB 1.287 6 residues pruned to eliminate duplicates Z: 18 23.009 2.133 0.589 0.676 1.000 0.471 CB 1.400 17 residues pruned to eliminate duplicates Z: 11 17.945 2.086 0.923 0.767 0.900 0.400 CB 1.240 11 residues pruned to eliminate duplicates Z: 16 10.482 1.923 0.441 0.625 0.867 0.533 CB 1.001 16 residues pruned to eliminate duplicates Z: 19 13.787 2.056 0.337 0.552 0.889 0.500 CB 1.265 19 residues pruned to eliminate duplicates Z: 20 20.005 2.038 0.504 0.620 0.947 0.684 CB 1.410 20 residues pruned to eliminate duplicates Z: 14 13.696 2.081 0.319 0.600 0.923 0.769 CB 1.363 14 residues pruned to eliminate duplicates Z: 14 18.796 2.182 0.622 0.585 0.923 0.769 CB 1.471 14 residues pruned to eliminate duplicates Z: 18 21.627 2.103 0.433 0.671 1.000 0.882 CB 1.487 18 residues pruned to eliminate duplicates Z: 20 15.539 1.987 0.452 0.579 0.947 0.632 CB 1.208 20 residues pruned to eliminate duplicates Z: 12 10.344 1.908 0.313 0.705 0.909 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 11 7.900 1.953 0.582 0.729 0.900 0.800 CB 0.731 11 residues pruned to eliminate duplicates Z: 30 12.362 1.803 0.377 0.656 0.862 0.483 CB 0.928 30 residues pruned to eliminate duplicates Z: 14 11.801 1.868 0.439 0.811 0.923 0.769 CB 1.006 14 residues pruned to eliminate duplicates Z: 11 9.906 1.955 0.277 0.749 0.900 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 13 9.079 1.871 0.400 0.672 0.750 0.750 CB 1.138 13 residues pruned to eliminate duplicates Z: 13 14.058 1.973 0.334 0.889 1.000 0.750 CB 1.110 13 residues pruned to eliminate duplicates Z: 16 15.200 1.925 0.569 0.848 0.933 0.800 CB 1.033 16 residues pruned to eliminate duplicates Z: 17 14.147 1.911 0.654 0.675 0.812 0.375 CB 1.171 17 residues pruned to eliminate duplicates Z: 17 18.454 1.910 0.638 0.852 0.938 0.625 CB 1.164 17 residues pruned to eliminate duplicates Z: 15 16.028 1.892 0.535 0.837 0.929 0.786 CB 1.187 15 residues pruned to eliminate duplicates Z: 15 18.227 1.948 0.845 0.817 0.929 0.643 CB 1.109 13 residues pruned to eliminate duplicates Z: 18 19.855 1.875 0.802 0.788 0.941 0.765 CB 1.176 18 residues pruned to eliminate duplicates Z: 34 19.347 1.833 0.469 0.689 0.909 0.697 CB 1.157 34 residues pruned to eliminate duplicates Z: 18 14.273 1.903 0.335 0.797 0.882 0.765 CB 1.191 18 residues pruned to eliminate duplicates Z: 32 13.485 1.735 0.438 0.540 0.839 0.516 CB 1.113 30 residues pruned to eliminate duplicates Z: 9 10.097 1.861 0.334 0.679 1.000 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 21 14.390 1.798 0.449 0.571 0.850 0.650 CB 1.357 22 residues pruned to eliminate duplicates Z: 8 7.624 1.938 0.320 0.776 0.857 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 17 13.611 1.827 0.471 0.652 0.875 0.688 CB 1.255 17 residues pruned to eliminate duplicates Z: 10 8.103 1.846 0.431 0.723 0.778 0.778 CB 1.075 8 residues pruned to eliminate duplicates Z: 8 9.310 1.963 0.509 0.797 0.857 0.857 CB 1.069 8 residues pruned to eliminate duplicates Z: 21 11.223 1.775 0.327 0.528 0.900 0.600 CB 1.152 21 residues pruned to eliminate duplicates Z: 21 14.030 1.841 0.484 0.556 0.850 0.650 CB 1.279 21 residues pruned to eliminate duplicates Z: 8 2.567 1.698 -0.082 0.349 0.857 0.714 CB 0.855 236 residues left after pruning, divided into chains as follows: A: 17 B: 8 C: 19 D: 36 E: 52 F: 20 G: 20 H: 28 I: 30 J: 6 CC for partial structure against native data = 34.04 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.553, Connect. = 0.670 for dens.mod. cycle 1 = 0.301, Contrast = 0.638, Connect. = 0.705 for dens.mod. cycle 2 = 0.301, Contrast = 0.735, Connect. = 0.739 for dens.mod. cycle 3 = 0.301, Contrast = 0.742, Connect. = 0.740 for dens.mod. cycle 4 = 0.301, Contrast = 0.748, Connect. = 0.740 for dens.mod. cycle 5 = 0.301, Contrast = 0.749, Connect. = 0.742 for dens.mod. cycle 6 = 0.301, Contrast = 0.749, Connect. = 0.743 for dens.mod. cycle 7 = 0.301, Contrast = 0.748, Connect. = 0.744 for dens.mod. cycle 8 = 0.301, Contrast = 0.747, Connect. = 0.745 for dens.mod. cycle 9 = 0.301, Contrast = 0.746, Connect. = 0.745 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.66 - 4.48 - 3.90 - 3.54 - 3.28 - 3.08 - 2.93 - 2.80 - 2.69 - 2.59 0.707 0.789 0.761 0.762 0.711 0.636 0.600 0.589 0.585 0.556 0.820 0.918 0.886 0.892 0.851 0.786 0.747 0.737 0.734 0.695 N 1690 1694 1714 1698 1696 1727 1624 1723 1688 1629 Estimated mean FOM = 0.670 Pseudo-free CC = 69.30 % Best trace (cycle 3 with CC 35.21%) was saved as ./2a6a-2.5-parrot-noncs/2a6a-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 2.6 - FFTs and peak-searches 5.4 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 292.7 - Tripeptide search 2002.4 - Chain tracing 0.0 - NCS analysis 8.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:39:21 Total time: 2312.29 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 38.78 Used memory is bytes: 4449976